Title t= 249500.00000 step= 124750000 169135 17SER CAY 1 8.076 7.576 2.040 -0.1110 -0.0422 -0.8682 17SER HY1 2 8.085 7.644 2.128 -1.9157 -0.2570 -0.4795 17SER HY2 3 7.979 7.525 2.054 0.2609 -0.9521 -1.5380 17SER HY3 4 8.081 7.628 1.942 0.3263 -1.3451 -1.5504 17SER CY 5 8.188 7.485 2.049 -0.2570 0.6687 -0.4971 17SER OY 6 8.299 7.530 2.058 0.4263 0.0856 -0.1230 17SER N 7 8.154 7.360 2.058 -0.1720 0.4057 0.0885 17SER HN 8 8.061 7.331 2.033 -0.1229 -0.5403 0.9466 17SER CA 9 8.245 7.245 2.065 -0.7744 0.0297 -0.0997 17SER HA 10 8.332 7.267 2.004 -0.4802 1.2738 0.7379 17SER CB 11 8.294 7.215 2.207 -0.4594 -0.7198 0.2536 17SER HB1 12 8.203 7.207 2.271 -0.6486 3.5980 0.7923 17SER HB2 13 8.353 7.303 2.239 2.0661 -1.9592 -0.7179 17SER OG 14 8.379 7.096 2.215 0.0455 -0.3735 -0.6921 17SER HG1 15 8.404 7.081 2.306 0.3718 -1.0049 -0.8849 17SER C 16 8.192 7.126 2.001 -0.2696 0.5552 -0.0107 17SER O 17 8.073 7.092 2.012 -0.0077 0.3122 1.0434 18GLU N 18 8.279 7.051 1.925 0.0126 -0.5377 0.1381 18GLU HN 19 8.375 7.078 1.912 -0.0551 -0.0195 0.6896 18GLU CA 20 8.238 6.935 1.853 0.0717 0.2318 0.3669 18GLU HA 21 8.143 6.954 1.805 0.5979 0.5265 -0.5849 18GLU CB 22 8.345 6.899 1.754 0.3521 1.1570 -0.2520 18GLU HB1 23 8.329 6.803 1.702 -2.8182 1.0455 0.7207 18GLU HB2 24 8.441 6.891 1.811 0.5018 -2.5874 -0.8319 18GLU CG 25 8.342 7.013 1.652 -0.3129 0.2328 0.1030 18GLU HG1 26 8.304 7.110 1.691 0.4730 0.4056 0.4528 18GLU HG2 27 8.258 6.977 1.588 -1.0910 2.3147 -0.0969 18GLU CD 28 8.477 7.036 1.585 0.0641 0.5734 -0.2631 18GLU OE1 29 8.528 6.945 1.513 0.3250 -0.7629 -0.7379 18GLU OE2 30 8.543 7.139 1.601 0.3423 -0.4160 0.1179 18GLU C 31 8.229 6.814 1.950 -0.2369 -0.2692 0.8627 18GLU O 32 8.189 6.708 1.909 -0.1028 -0.0323 0.5579 19CYS N 33 8.270 6.827 2.081 -0.1993 -0.6042 -0.6825 19CYS HN 34 8.280 6.915 2.128 -2.0517 -1.4845 1.5335 19CYS CA 35 8.286 6.705 2.152 -0.2364 0.0723 -0.7615 19CYS HA 36 8.310 6.621 2.089 1.4669 -1.0608 1.2614 19CYS CB 37 8.396 6.724 2.261 -0.1480 0.6118 -0.1745 19CYS HB1 38 8.417 6.625 2.308 -0.3390 0.5985 -0.1162 19CYS HB2 39 8.360 6.796 2.338 0.2090 0.5363 0.0667 19CYS SG 40 8.547 6.791 2.184 -0.0631 -0.0008 0.1782 19CYS C 41 8.158 6.666 2.228 0.3272 -0.0294 0.1594 19CYS O 42 8.076 6.749 2.272 -0.2814 -0.3820 0.0790 20GLU N 43 8.136 6.537 2.251 -0.5158 -0.0560 0.2466 20GLU HN 44 8.213 6.479 2.227 -1.0221 -0.1156 -1.3740 20GLU CA 45 8.013 6.485 2.303 -0.4605 -0.1188 0.2128 20GLU HA 46 7.952 6.571 2.328 -1.2693 -0.9810 1.2569 20GLU CB 47 7.932 6.403 2.195 -0.1532 -0.2334 0.6579 20GLU HB1 48 7.839 6.365 2.241 0.8611 -3.8211 0.0646 20GLU HB2 49 7.996 6.317 2.164 1.9395 1.6121 -0.4958 20GLU CG 50 7.887 6.481 2.067 -0.0629 0.5756 -0.5426 20GLU HG1 51 7.965 6.533 2.008 -0.7732 1.3032 -0.8636 20GLU HG2 52 7.820 6.562 2.104 1.9570 2.8077 -1.5342 20GLU CD 53 7.819 6.409 1.954 -0.1644 -0.3994 0.2604 20GLU OE1 54 7.704 6.444 1.917 -0.3085 0.2525 -0.7083 20GLU OE2 55 7.877 6.317 1.887 0.0345 -0.1372 -0.5671 20GLU C 56 8.039 6.407 2.429 -0.3893 -0.0155 -0.0141 20GLU O 57 8.125 6.312 2.440 -0.4496 -0.5321 -0.5788 21TYR N 58 7.961 6.431 2.533 -0.9706 0.8672 -0.6942 21TYR HN 59 7.892 6.502 2.523 -1.6950 -0.0389 -2.6079 21TYR CA 60 7.980 6.372 2.660 0.9030 0.3037 1.1764 21TYR HA 61 8.085 6.369 2.684 1.0742 -0.2504 0.3810 21TYR CB 62 7.909 6.460 2.764 -0.1942 -0.7087 -0.7982 21TYR HB1 63 7.916 6.414 2.864 -0.8249 -2.8606 -1.6898 21TYR HB2 64 7.800 6.460 2.741 0.3491 -0.3944 -3.8893 21TYR CG 65 7.967 6.599 2.777 -0.1899 0.1237 -0.2356 21TYR CD1 66 7.880 6.713 2.747 0.0741 0.4534 0.6253 21TYR HD1 67 7.779 6.694 2.714 0.9136 -1.7184 -0.9304 21TYR CE1 68 7.941 6.836 2.732 0.1616 -0.1940 0.0962 21TYR HE1 69 7.879 6.920 2.704 -0.3515 -0.4302 0.5089 21TYR CZ 70 8.079 6.858 2.746 -0.1622 -0.0271 -0.8072 21TYR OH 71 8.137 6.985 2.730 1.0732 0.6586 0.3036 21TYR HH 72 8.232 6.979 2.743 0.9435 -0.9145 0.7452 21TYR CD2 73 8.111 6.627 2.791 -0.5638 -0.4918 0.5052 21TYR HD2 74 8.184 6.549 2.808 1.9273 1.4666 -0.5049 21TYR CE2 75 8.161 6.756 2.784 0.7100 -0.1696 0.3170 21TYR HE2 76 8.265 6.777 2.806 0.6741 -0.2416 0.5513 21TYR C 77 7.936 6.225 2.671 -0.6720 -0.0957 0.3154 21TYR O 78 7.854 6.182 2.592 0.0867 0.5488 0.1811 22THR N 79 7.998 6.136 2.767 0.8320 -0.6960 -0.0103 22THR HN 80 8.075 6.174 2.819 2.2231 -0.2085 -2.2726 22THR CA 81 7.953 6.002 2.789 0.1454 -0.1966 -0.1422 22THR HA 82 7.846 5.993 2.804 0.4606 -2.2408 1.2006 22THR CB 83 7.990 5.907 2.676 -0.2210 0.7839 -0.0668 22THR HB 84 7.963 5.959 2.582 -2.1708 1.6996 0.9262 22THR OG1 85 7.926 5.784 2.685 -0.3841 -0.1252 0.5234 22THR HG1 86 7.840 5.803 2.646 -1.7091 -2.1695 2.1951 22THR CG2 87 8.142 5.876 2.673 -1.0600 -0.2293 0.6205 22THR HG21 88 8.150 5.802 2.590 -3.5759 1.6843 -1.4868 22THR HG22 89 8.177 5.823 2.764 0.3568 0.0812 0.2850 22THR HG23 90 8.211 5.961 2.659 -0.0221 -1.4509 -2.6362 22THR C 91 8.015 5.958 2.917 -0.7970 -0.0300 -0.5623 22THR O 92 8.117 6.010 2.960 -0.2967 -0.2315 0.0295 23ASP N 93 7.968 5.849 2.979 -0.0069 0.1171 0.3755 23ASP HN 94 7.893 5.800 2.936 0.5712 1.0540 -1.8130 23ASP CA 95 8.026 5.789 3.097 -0.1666 -0.3896 0.0256 23ASP HA 96 8.075 5.870 3.148 -0.9863 0.1903 -0.0740 23ASP CB 97 7.912 5.735 3.191 -0.3228 -0.4909 0.2404 23ASP HB1 98 7.852 5.820 3.231 -2.1458 -1.8722 0.5505 23ASP HB2 99 7.963 5.683 3.275 0.8196 0.9563 0.4871 23ASP CG 100 7.821 5.637 3.120 0.1348 -0.3606 0.1011 23ASP OD1 101 7.813 5.530 3.181 -0.0826 0.2014 0.3656 23ASP OD2 102 7.751 5.671 3.022 0.5786 0.1061 -0.3533 23ASP C 103 8.124 5.679 3.063 -0.1948 0.2516 0.3390 23ASP O 104 8.150 5.646 2.949 0.1568 -0.2457 0.1822 24TRP N 105 8.194 5.623 3.166 -0.1477 0.2829 0.4252 24TRP HN 106 8.172 5.655 3.258 -1.5147 2.7615 -0.6654 24TRP CA 107 8.280 5.510 3.156 -0.2795 0.0460 0.2983 24TRP HA 108 8.307 5.499 3.052 0.2346 0.7218 0.3542 24TRP CB 109 8.410 5.537 3.234 -0.2518 -0.3950 -0.0544 24TRP HB1 110 8.475 5.455 3.196 -0.3558 -0.9645 0.9708 24TRP HB2 111 8.389 5.519 3.341 0.4468 0.0342 0.1598 24TRP CG 112 8.481 5.664 3.213 0.0260 0.0803 -0.8472 24TRP CD1 113 8.539 5.702 3.100 -1.1232 0.4499 -0.8960 24TRP HD1 114 8.527 5.663 3.000 -1.1346 2.7805 -1.8542 24TRP NE1 115 8.592 5.832 3.111 0.1660 -0.2223 0.4518 24TRP HE1 116 8.662 5.869 3.053 0.9682 -3.1766 -0.6704 24TRP CE2 117 8.606 5.856 3.243 0.0720 0.7817 0.6228 24TRP CD2 118 8.534 5.758 3.314 0.0138 -0.1418 0.1293 24TRP CE3 119 8.539 5.757 3.456 0.1132 0.1346 0.1822 24TRP HE3 120 8.506 5.672 3.513 2.9976 -0.6941 0.7767 24TRP CZ3 121 8.592 5.869 3.518 0.2543 0.2204 -0.6513 24TRP HZ3 122 8.582 5.886 3.624 4.4606 -1.2607 0.1541 24TRP CZ2 123 8.672 5.958 3.306 0.1715 1.0188 -0.3641 24TRP HZ2 124 8.721 6.033 3.246 -0.4214 1.6089 -0.1151 24TRP CH2 125 8.658 5.967 3.448 -0.5092 -0.6027 0.4738 24TRP HH2 126 8.703 6.043 3.510 0.9921 -0.2944 -0.9230 24TRP C 127 8.209 5.380 3.195 0.2273 0.4801 -0.2556 24TRP O 128 8.268 5.278 3.162 -0.2945 0.3164 -0.2131 25LYS N 129 8.088 5.380 3.248 0.3852 0.3261 -0.2186 25LYS HN 130 8.035 5.464 3.257 -3.0959 -1.4570 -2.0145 25LYS CA 131 8.022 5.263 3.308 0.1753 0.5796 -0.1503 25LYS HA 132 7.933 5.306 3.352 0.2753 0.4339 0.2023 25LYS CB 133 7.971 5.149 3.209 -0.3543 -0.2798 -0.2305 25LYS HB1 134 7.960 5.055 3.267 -2.0407 0.3373 0.5428 25LYS HB2 135 8.055 5.124 3.141 0.5079 -2.3912 1.5108 25LYS CG 136 7.835 5.176 3.136 0.9473 -0.4187 0.2548 25LYS HG1 137 7.762 5.227 3.203 0.7331 0.7819 -0.8433 25LYS HG2 138 7.794 5.079 3.101 -1.1256 1.1277 -1.9323 25LYS CD 139 7.856 5.256 3.004 -0.4575 0.7788 0.1611 25LYS HD1 140 7.906 5.184 2.937 1.5577 0.2749 2.0810 25LYS HD2 141 7.918 5.348 3.011 0.8427 -0.1005 0.5679 25LYS CE 142 7.729 5.300 2.929 -1.0517 0.2738 -0.0238 25LYS HE1 143 7.668 5.212 2.900 -1.8364 0.4839 0.9073 25LYS HE2 144 7.747 5.363 2.839 -1.3417 1.3301 0.6268 25LYS NZ 145 7.646 5.384 3.021 -0.7948 0.1414 0.3645 25LYS HZ1 146 7.612 5.318 3.095 -0.5188 -3.8671 -2.7444 25LYS HZ2 147 7.560 5.427 2.981 -1.2332 -1.7992 -0.8897 25LYS HZ3 148 7.715 5.455 3.052 1.4515 -1.2268 -1.1715 25LYS C 149 8.093 5.201 3.427 0.5482 -0.1410 -0.6634 25LYS O 150 8.193 5.246 3.473 0.3815 -0.0116 0.7335 26SER N 151 8.026 5.104 3.495 -0.3584 0.0784 0.2054 26SER HN 152 7.930 5.082 3.484 -0.9425 1.0201 2.7924 26SER CA 153 8.091 5.025 3.596 0.1040 0.4229 0.2898 26SER HA 154 8.196 5.008 3.574 0.3603 0.0811 1.6857 26SER CB 155 8.081 5.087 3.734 -0.5389 0.2321 0.6729 26SER HB1 156 7.972 5.104 3.750 -0.4156 1.2541 0.4700 26SER HB2 157 8.136 5.183 3.734 0.0996 -0.1145 -0.4971 26SER OG 158 8.152 5.006 3.838 0.6475 0.4045 -0.1136 26SER HG1 159 8.246 5.022 3.833 0.4895 2.0127 1.2755 26SER C 160 8.017 4.885 3.598 -0.1302 0.2063 0.8740 26SER O 161 7.894 4.880 3.579 -0.5331 0.0224 -0.3814 27SER N 162 8.098 4.778 3.616 0.5554 0.8444 -0.0529 27SER HN 163 8.197 4.789 3.611 0.5368 0.5341 -1.6992 27SER CA 164 8.045 4.639 3.618 -0.5276 0.2499 0.6600 27SER HA 165 7.981 4.632 3.532 1.0973 1.5993 -0.7356 27SER CB 166 8.157 4.541 3.587 0.0298 0.0108 -0.0047 27SER HB1 167 8.125 4.435 3.587 -0.4781 0.1636 0.7277 27SER HB2 168 8.240 4.550 3.661 0.8760 0.1798 -0.9369 27SER OG 169 8.195 4.567 3.454 0.1776 -0.3135 -0.4460 27SER HG1 170 8.283 4.530 3.443 0.8750 1.1886 -0.2106 27SER C 171 7.968 4.606 3.744 0.4926 -0.2388 -0.4912 27SER O 172 8.009 4.643 3.855 0.6432 0.7422 0.4369 28GLY N 173 7.850 4.540 3.727 0.4024 -0.3396 0.6514 28GLY HN 174 7.824 4.512 3.635 3.0272 -1.3734 0.1599 28GLY CA 175 7.764 4.504 3.841 -0.0196 -0.2328 0.1850 28GLY HA1 176 7.822 4.461 3.922 0.0396 0.0505 0.2937 28GLY HA2 177 7.687 4.438 3.805 -1.5432 1.1212 0.8302 28GLY C 178 7.685 4.615 3.895 0.2948 0.1447 0.6559 28GLY O 179 7.696 4.736 3.859 0.1718 0.2648 -0.3259 29ALA N 180 7.592 4.586 3.989 -0.5723 0.3651 -0.2137 29ALA HN 181 7.576 4.491 4.017 0.8085 0.0676 -0.3710 29ALA CA 182 7.497 4.681 4.050 -0.2898 0.0126 1.1971 29ALA HA 183 7.488 4.773 3.993 -0.0575 -0.8163 -0.2409 29ALA CB 184 7.359 4.603 4.040 -0.6353 0.0797 0.1471 29ALA HB1 185 7.280 4.666 4.086 -0.7202 -0.4263 0.7108 29ALA HB2 186 7.361 4.501 4.084 0.8504 -0.2168 -0.5406 29ALA HB3 187 7.327 4.593 3.934 -0.6205 0.8126 0.0720 29ALA C 188 7.529 4.707 4.193 0.0850 0.0715 0.6124 29ALA O 189 7.445 4.735 4.273 0.3045 0.7514 0.2964 30LEU N 190 7.650 4.675 4.232 -0.6558 -0.6473 -0.0244 30LEU HN 191 7.720 4.655 4.163 -0.5915 0.7890 -0.4132 30LEU CA 192 7.694 4.685 4.373 0.0406 -0.0110 0.2930 30LEU HA 193 7.621 4.629 4.429 -0.4825 -1.6609 -1.9267 30LEU CB 194 7.827 4.605 4.392 -0.6339 -0.4060 -0.1323 30LEU HB1 195 7.909 4.654 4.335 0.8256 -2.1668 0.3643 30LEU HB2 196 7.815 4.499 4.363 1.6106 -0.6434 -0.3710 30LEU CG 197 7.876 4.580 4.536 -0.7161 -0.1117 0.3188 30LEU HG 198 7.852 4.676 4.587 2.1980 0.8585 0.0443 30LEU CD1 199 7.800 4.469 4.608 0.1938 0.0645 0.4552 30LEU HD11 200 7.823 4.372 4.558 2.2476 0.8716 -0.2499 30LEU HD12 201 7.690 4.484 4.597 0.1035 -0.2725 0.8800 30LEU HD13 202 7.825 4.467 4.716 0.4222 -0.2374 0.4006 30LEU CD2 203 8.024 4.543 4.543 0.2954 -0.3244 -0.3074 30LEU HD21 204 8.040 4.448 4.488 -1.3766 0.2636 -1.9491 30LEU HD22 205 8.054 4.526 4.648 -0.4827 0.5732 0.0768 30LEU HD23 206 8.102 4.614 4.505 1.7911 -0.1749 2.7063 30LEU C 207 7.701 4.828 4.426 -0.5030 0.0336 0.4437 30LEU O 208 7.658 4.859 4.540 0.0497 -0.5572 0.3441 31ILE N 209 7.745 4.923 4.341 -0.1766 0.2173 -0.3548 31ILE HN 210 7.787 4.887 4.259 0.7099 0.5542 -0.0643 31ILE CA 211 7.754 5.065 4.379 0.0041 0.6359 0.4186 31ILE HA 212 7.812 5.068 4.470 1.4236 -2.9182 -0.1874 31ILE CB 213 7.828 5.148 4.279 -0.0426 0.0246 0.5975 31ILE HB 214 7.786 5.142 4.177 0.6248 -0.4590 0.3365 31ILE CG2 215 7.820 5.301 4.313 0.0213 0.2276 0.6705 31ILE HG21 216 7.716 5.340 4.304 -0.5171 -1.4224 -1.0611 31ILE HG22 217 7.888 5.360 4.248 0.5189 1.0515 1.8983 31ILE HG23 218 7.852 5.316 4.418 -1.4295 0.8560 1.0531 31ILE CG1 219 7.974 5.094 4.272 -0.1582 -0.7191 -0.5836 31ILE HG11 220 8.033 5.162 4.208 0.9365 -1.5770 -0.5165 31ILE HG12 221 7.984 5.000 4.213 0.1797 -0.7235 -0.5197 31ILE CD 222 8.045 5.080 4.413 -0.1771 0.1049 0.2625 31ILE HD1 223 8.019 4.990 4.473 0.7282 1.4723 2.8545 31ILE HD2 224 8.053 5.173 4.474 1.7258 -1.2199 2.1694 31ILE HD3 225 8.151 5.070 4.381 -1.3709 -1.2137 -3.9523 31ILE C 226 7.616 5.118 4.416 0.2988 0.2713 -0.6978 31ILE O 227 7.611 5.164 4.529 0.3224 0.1613 0.0682 32PRO N 228 7.501 5.101 4.347 0.3479 0.1252 -0.0355 32PRO CD 229 7.505 5.079 4.206 0.5767 -0.3333 0.7444 32PRO HD1 230 7.546 4.976 4.196 0.3598 -0.4037 0.5697 32PRO HD2 231 7.566 5.161 4.161 0.5866 0.3592 1.9693 32PRO CA 232 7.364 5.112 4.399 -0.2327 -0.3484 0.0598 32PRO HA 233 7.341 5.217 4.408 -4.7417 -1.1715 0.5476 32PRO CB 234 7.278 5.043 4.286 -0.2789 -0.7975 -0.0215 32PRO HB1 235 7.175 5.085 4.287 0.2773 0.6509 1.6705 32PRO HB2 236 7.262 4.933 4.288 -1.0216 -0.6972 2.1227 32PRO CG 237 7.359 5.087 4.154 0.5597 -0.0997 -0.4075 32PRO HG1 238 7.337 5.010 4.077 -0.7062 -0.5489 0.3611 32PRO HG2 239 7.329 5.192 4.132 1.2482 0.1193 -0.3198 32PRO C 240 7.329 5.054 4.542 -0.1172 -0.4145 -0.1556 32PRO O 241 7.273 5.126 4.623 -0.8974 -0.0392 -0.5023 33ALA N 242 7.365 4.933 4.562 -0.0473 -0.1982 0.1003 33ALA HN 243 7.416 4.895 4.485 0.7186 -2.2816 1.5395 33ALA CA 244 7.342 4.853 4.687 0.1168 0.0959 0.3959 33ALA HA 245 7.236 4.861 4.707 0.5657 1.5653 2.4769 33ALA CB 246 7.395 4.707 4.654 0.5163 0.2762 0.2427 33ALA HB1 247 7.505 4.698 4.638 0.3297 -0.6444 -0.6672 33ALA HB2 248 7.349 4.679 4.557 1.2702 0.6906 -0.2442 33ALA HB3 249 7.367 4.632 4.731 0.4608 1.5105 1.4671 33ALA C 250 7.418 4.900 4.804 0.4306 0.0534 0.4262 33ALA O 251 7.366 4.895 4.913 -0.5027 0.6813 -0.2512 34ILE N 252 7.542 4.951 4.789 -0.6368 -0.1315 0.1398 34ILE HN 253 7.597 4.958 4.706 2.7976 -0.6193 2.1903 34ILE CA 254 7.622 4.998 4.903 -0.0661 -0.0320 0.5543 34ILE HA 255 7.602 4.930 4.985 0.0241 -0.1551 0.4757 34ILE CB 256 7.773 5.007 4.877 0.1272 0.5339 0.5904 34ILE HB 257 7.774 5.072 4.787 1.7770 -0.9327 -0.5068 34ILE CG2 258 7.847 5.081 4.986 0.2322 0.3856 -0.6582 34ILE HG21 259 7.818 5.189 4.981 -0.1208 0.4548 1.7311 34ILE HG22 260 7.958 5.072 4.982 0.2907 0.6806 0.0919 34ILE HG23 261 7.835 5.053 5.093 0.9677 2.4926 0.0421 34ILE CG1 262 7.835 4.868 4.837 -0.0143 -0.5154 -0.0156 34ILE HG11 263 7.758 4.803 4.791 -1.7817 0.9319 0.7938 34ILE HG12 264 7.878 4.823 4.929 -1.0123 -1.5639 -0.0449 34ILE CD 265 7.948 4.880 4.728 0.5997 0.0747 0.2984 34ILE HD1 266 7.990 4.782 4.700 0.1534 0.0626 -0.3672 34ILE HD2 267 8.031 4.942 4.769 0.7085 -1.5026 2.6346 34ILE HD3 268 7.911 4.929 4.635 1.3573 -2.3447 -1.3676 34ILE C 269 7.560 5.123 4.946 0.4906 -0.3136 -0.1783 34ILE O 270 7.533 5.151 5.063 0.1808 -0.0117 -0.1052 35TYR N 271 7.517 5.206 4.848 -0.0489 -0.6751 -0.4264 35TYR HN 272 7.538 5.182 4.754 -1.4982 -0.5667 -0.8121 35TYR CA 273 7.429 5.329 4.872 -0.1864 0.1142 0.1176 35TYR HA 274 7.482 5.394 4.939 1.2990 -0.8797 -0.0332 35TYR CB 275 7.396 5.416 4.747 -0.5958 1.1596 -0.4127 35TYR HB1 276 7.344 5.509 4.778 -1.4037 0.1674 1.4067 35TYR HB2 277 7.335 5.362 4.672 0.8081 -1.1429 -0.0050 35TYR CG 278 7.507 5.474 4.671 -0.2841 0.7487 1.0712 35TYR CD1 279 7.636 5.491 4.720 -0.6066 0.3421 0.9085 35TYR HD1 280 7.661 5.457 4.819 -0.6694 -0.7682 0.5513 35TYR CE1 281 7.733 5.545 4.637 -0.5027 -0.1024 0.2079 35TYR HE1 282 7.831 5.570 4.675 -0.2794 0.4465 -0.6801 35TYR CZ 283 7.689 5.599 4.512 0.1467 -0.0537 -0.3434 35TYR OH 284 7.788 5.670 4.438 -0.0210 -0.4427 -0.0653 35TYR HH 285 7.763 5.684 4.346 -2.0966 -0.5431 0.4405 35TYR CD2 286 7.469 5.537 4.555 -0.1271 -0.0598 0.5697 35TYR HD2 287 7.369 5.540 4.514 0.4832 -0.9241 -1.0783 35TYR CE2 288 7.562 5.591 4.466 -0.1101 -0.3774 -0.1275 35TYR HE2 289 7.542 5.643 4.374 2.5095 0.0437 -0.5511 35TYR C 290 7.296 5.297 4.941 -0.0303 0.2635 -0.1398 35TYR O 291 7.274 5.365 5.040 0.0683 -0.1653 -0.0546 36MET N 292 7.222 5.195 4.909 0.1813 0.3401 -0.1449 36MET HN 293 7.236 5.129 4.835 -1.6873 -0.9506 0.5468 36MET CA 294 7.091 5.176 4.974 0.2530 -0.5519 0.9318 36MET HA 295 7.034 5.267 4.986 -0.9719 -1.5697 3.5288 36MET CB 296 7.013 5.078 4.884 0.0012 0.1797 0.1276 36MET HB1 297 6.932 5.035 4.947 0.4189 -0.4704 0.2176 36MET HB2 298 7.067 4.985 4.859 -0.3673 -1.4708 4.5479 36MET CG 299 6.975 5.152 4.753 -0.1032 -0.3128 0.2703 36MET HG1 300 6.907 5.080 4.702 -0.5089 1.9363 -2.6226 36MET HG2 301 7.064 5.165 4.688 0.5176 1.8222 1.4604 36MET SD 302 6.885 5.313 4.763 -0.4793 -0.3711 -0.5535 36MET CE 303 6.724 5.232 4.766 -0.0283 1.0246 0.5523 36MET HE1 304 6.722 5.138 4.825 -1.0726 -0.3935 -1.6355 36MET HE2 305 6.695 5.187 4.669 0.3315 -1.3971 1.5009 36MET HE3 306 6.639 5.295 4.802 -1.7331 -0.2035 -1.1768 36MET C 307 7.101 5.129 5.120 0.1432 0.0101 0.6650 36MET O 308 7.019 5.165 5.202 -0.3235 0.4087 0.4745 37LEU N 309 7.218 5.059 5.143 0.0449 0.8666 0.0188 37LEU HN 310 7.274 5.025 5.067 -0.5984 -1.3977 0.4670 37LEU CA 311 7.265 5.028 5.274 -0.2104 -0.3478 -0.6062 37LEU HA 312 7.180 4.989 5.329 -0.8044 0.9959 -0.5354 37LEU CB 313 7.369 4.915 5.262 -0.0136 0.0452 0.5256 37LEU HB1 314 7.437 4.957 5.185 -0.2235 -0.4877 0.0498 37LEU HB2 315 7.323 4.827 5.212 1.1404 0.2577 -0.9864 37LEU CG 316 7.453 4.880 5.385 0.6134 -0.5989 -0.0732 37LEU HG 317 7.505 4.971 5.421 1.4209 -0.8162 -0.6588 37LEU CD1 318 7.387 4.830 5.512 -0.1253 0.4223 -0.5130 37LEU HD11 319 7.355 4.911 5.581 0.2267 -1.0015 1.4240 37LEU HD12 320 7.458 4.754 5.551 -0.0526 -0.1343 -1.6853 37LEU HD13 321 7.296 4.776 5.478 -0.6175 2.1048 -2.0513 37LEU CD2 322 7.566 4.791 5.340 0.2072 0.1173 -0.4168 37LEU HD21 323 7.638 4.759 5.418 0.5927 -0.4411 -0.9924 37LEU HD22 324 7.624 4.840 5.260 -1.2549 2.2482 -0.2586 37LEU HD23 325 7.528 4.694 5.301 0.3845 0.1474 -0.6645 37LEU C 326 7.318 5.145 5.359 0.0084 0.0915 -0.4683 37LEU O 327 7.283 5.158 5.478 -0.4329 -0.0717 -0.2273 38VAL N 328 7.402 5.231 5.301 -0.2960 -0.5968 -0.1671 38VAL HN 329 7.429 5.210 5.208 3.4673 1.9033 0.1575 38VAL CA 330 7.452 5.344 5.371 -0.2038 -0.7509 0.3477 38VAL HA 331 7.498 5.307 5.462 -0.1612 -1.3665 0.0834 38VAL CB 332 7.573 5.403 5.298 0.3748 0.0373 -0.3959 38VAL HB 333 7.546 5.417 5.191 1.0343 -4.5751 -1.3911 38VAL CG1 334 7.617 5.534 5.361 -1.0553 0.6582 0.4381 38VAL HG11 335 7.639 5.521 5.469 0.0027 0.4208 0.2027 38VAL HG12 336 7.536 5.609 5.342 -1.0345 0.6341 0.2536 38VAL HG13 337 7.712 5.573 5.320 -1.2146 -0.8297 -1.4635 38VAL CG2 338 7.690 5.308 5.314 -0.3418 -0.3356 0.0141 38VAL HG21 339 7.673 5.209 5.267 0.5191 0.2258 -1.5406 38VAL HG22 340 7.731 5.295 5.416 1.5555 0.3910 -0.6021 38VAL HG23 341 7.781 5.343 5.261 -0.8568 -1.7164 -1.9072 38VAL C 342 7.349 5.449 5.410 0.2830 -0.5559 -0.0048 38VAL O 343 7.344 5.505 5.521 0.0053 -0.7429 -0.1635 39PHE N 344 7.250 5.466 5.322 -0.1927 0.3178 0.2887 39PHE HN 345 7.273 5.430 5.232 0.3155 1.2036 0.0446 39PHE CA 346 7.121 5.527 5.336 -0.2558 0.5120 -0.7142 39PHE HA 347 7.145 5.632 5.346 -0.3565 0.3603 1.6287 39PHE CB 348 7.046 5.512 5.199 -0.3461 -0.3488 -0.5769 39PHE HB1 349 7.071 5.419 5.145 -1.2901 0.1705 -1.9552 39PHE HB2 350 7.079 5.600 5.139 -0.5981 -0.2905 -0.6326 39PHE CG 351 6.891 5.527 5.208 -0.2915 0.2947 0.3085 39PHE CD1 352 6.846 5.652 5.252 -0.2393 -0.0763 -0.5939 39PHE HD1 353 6.923 5.726 5.268 0.0694 -0.3859 -0.6279 39PHE CE1 354 6.709 5.676 5.252 0.7836 -0.0765 -1.0134 39PHE HE1 355 6.681 5.766 5.306 1.2257 -1.3206 1.4426 39PHE CZ 356 6.616 5.576 5.213 -0.0854 0.4075 0.5767 39PHE HZ 357 6.510 5.598 5.211 0.0564 1.0163 -0.4811 39PHE CD2 358 6.808 5.429 5.170 0.3268 0.1436 -0.2553 39PHE HD2 359 6.841 5.337 5.124 -1.1388 -1.5947 1.9616 39PHE CE2 360 6.665 5.454 5.167 0.6921 -0.3366 0.2697 39PHE HE2 361 6.591 5.387 5.126 1.3719 -0.9881 0.0654 39PHE C 362 7.040 5.479 5.457 0.2555 0.0416 -0.0692 39PHE O 363 7.014 5.560 5.540 -0.1016 -0.5981 0.0712 40LEU N 364 7.017 5.347 5.471 0.1430 0.3237 -0.2584 40LEU HN 365 7.040 5.280 5.401 3.3237 0.5714 0.4237 40LEU CA 366 6.949 5.288 5.583 0.1134 0.3055 -0.0755 40LEU HA 367 6.859 5.345 5.596 1.5108 2.0025 3.6506 40LEU CB 368 6.923 5.133 5.563 -0.0787 -0.0656 -0.1566 40LEU HB1 369 7.022 5.085 5.550 0.3154 0.5007 0.7047 40LEU HB2 370 6.867 5.122 5.467 -1.1255 0.7567 0.3307 40LEU CG 371 6.846 5.073 5.684 0.0565 0.4376 1.5536 40LEU HG 372 6.909 5.067 5.776 1.3307 -3.1397 0.6057 40LEU CD1 373 6.715 5.146 5.725 0.0802 0.4160 -0.3650 40LEU HD11 374 6.742 5.247 5.764 1.4568 0.7277 -2.0180 40LEU HD12 375 6.656 5.087 5.798 0.7926 -2.0971 -1.6984 40LEU HD13 376 6.656 5.144 5.631 1.2868 -0.5394 -1.1355 40LEU CD2 377 6.804 4.934 5.646 0.5232 0.3287 -0.3328 40LEU HD21 378 6.881 4.868 5.600 0.1295 -2.1724 2.3308 40LEU HD22 379 6.723 4.938 5.569 0.3361 -0.1261 -0.1630 40LEU HD23 380 6.772 4.879 5.737 2.0375 0.9373 0.6057 40LEU C 381 7.019 5.322 5.718 -0.0214 0.9263 0.3574 40LEU O 382 6.958 5.368 5.818 0.0332 -0.5210 0.5186 41LEU N 383 7.152 5.298 5.724 0.1530 -0.4219 0.1055 41LEU HN 384 7.183 5.261 5.637 -0.9246 0.7302 -0.8041 41LEU CA 385 7.232 5.337 5.829 -0.5685 -0.2900 0.4983 41LEU HA 386 7.186 5.302 5.920 1.9314 1.6031 2.6323 41LEU CB 387 7.378 5.281 5.812 0.0314 0.1341 -0.5585 41LEU HB1 388 7.438 5.327 5.894 -0.4397 -0.6585 0.2464 41LEU HB2 389 7.420 5.318 5.716 0.6719 -2.4814 -1.3803 41LEU CG 390 7.375 5.126 5.789 -0.2444 0.4501 0.0993 41LEU HG 391 7.309 5.088 5.709 -3.3463 0.4511 2.4476 41LEU CD1 392 7.513 5.097 5.734 -0.1549 0.1044 -0.3869 41LEU HD11 393 7.521 5.133 5.629 -1.8497 0.3309 -0.4677 41LEU HD12 394 7.533 4.988 5.732 0.5543 0.2251 -3.0108 41LEU HD13 395 7.597 5.136 5.796 0.4400 -0.6483 -0.7010 41LEU CD2 396 7.362 5.044 5.917 0.2714 0.4287 -0.0804 41LEU HD21 397 7.352 4.934 5.903 0.8241 -0.1244 3.0993 41LEU HD22 398 7.272 5.081 5.971 0.1693 -1.6248 1.2835 41LEU HD23 399 7.440 5.059 5.995 -2.7591 -0.6014 3.4597 41LEU C 400 7.240 5.486 5.868 0.3818 -0.0762 1.0052 41LEU O 401 7.246 5.528 5.982 0.3945 -0.3936 0.4578 42GLY N 402 7.243 5.577 5.768 0.9358 0.0268 -0.1627 42GLY HN 403 7.256 5.547 5.674 0.2049 -0.0923 -0.2332 42GLY CA 404 7.217 5.722 5.789 -0.0553 0.6032 1.0274 42GLY HA1 405 7.234 5.763 5.690 2.8132 -0.7716 0.8455 42GLY HA2 406 7.295 5.751 5.858 0.7061 1.0062 0.0375 42GLY C 407 7.091 5.773 5.838 -0.4515 0.0404 0.3994 42GLY O 408 7.093 5.851 5.929 0.0480 0.4411 -0.6443 43THR N 409 6.980 5.727 5.782 0.1978 0.0218 -0.6458 43THR HN 410 7.000 5.663 5.708 4.3868 -0.3492 0.5559 43THR CA 411 6.846 5.768 5.820 -0.4067 -0.5577 0.8505 43THR HA 412 6.843 5.876 5.813 -2.1829 -0.5531 1.0181 43THR CB 413 6.732 5.727 5.728 0.0721 -0.4418 -0.5767 43THR HB 414 6.633 5.738 5.778 1.0749 1.5074 1.1068 43THR OG1 415 6.740 5.598 5.675 -0.0551 0.0885 -0.6216 43THR HG1 416 6.822 5.599 5.625 0.1443 1.7215 -0.3133 43THR CG2 417 6.739 5.812 5.604 -0.4532 -0.3360 0.3363 43THR HG21 418 6.650 5.783 5.545 0.2911 -1.0931 -0.4444 43THR HG22 419 6.835 5.807 5.549 -1.6403 1.7921 -2.1020 43THR HG23 420 6.729 5.920 5.629 -0.2994 0.2530 -1.9717 43THR C 421 6.812 5.735 5.962 -1.0511 1.2666 0.6402 43THR O 422 6.791 5.817 6.048 0.0501 0.4679 0.3215 44THR N 423 6.829 5.609 5.995 0.0426 -0.6896 0.2842 44THR HN 424 6.850 5.547 5.919 -0.5027 -1.3654 0.6720 44THR CA 425 6.817 5.558 6.130 0.3528 -0.3780 -0.2928 44THR HA 426 6.717 5.588 6.157 -0.1833 0.9097 -3.2897 44THR CB 427 6.825 5.403 6.133 0.2005 1.2574 0.8130 44THR HB 428 6.799 5.357 6.231 -0.1006 1.0559 0.6429 44THR OG1 429 6.946 5.352 6.079 0.3145 0.0927 0.8586 44THR HG1 430 6.931 5.348 5.984 -2.7616 -1.4260 1.2609 44THR CG2 431 6.712 5.350 6.041 -0.4388 -0.6014 -0.6648 44THR HG21 432 6.711 5.239 6.044 0.5794 -0.6338 -0.9471 44THR HG22 433 6.722 5.376 5.933 -0.8890 1.2152 -0.3042 44THR HG23 434 6.617 5.387 6.085 -0.8783 -2.7668 0.3443 44THR C 435 6.913 5.613 6.238 0.4044 0.1192 -0.4675 44THR O 436 6.866 5.651 6.346 -0.0236 0.4429 0.1755 45GLY N 437 7.044 5.628 6.210 0.0625 0.1033 0.1441 45GLY HN 438 7.079 5.586 6.127 0.1762 -0.5031 0.4913 45GLY CA 439 7.142 5.692 6.298 -0.6483 0.2939 -0.3863 45GLY HA1 440 7.235 5.684 6.245 0.4597 3.0705 0.9524 45GLY HA2 441 7.135 5.643 6.394 2.5564 -0.9111 -0.6580 45GLY C 442 7.119 5.840 6.325 1.1643 -0.0116 0.7832 45GLY O 443 7.131 5.885 6.437 -0.3414 -0.5298 -0.0874 46ASN N 444 7.074 5.911 6.217 -0.2148 -0.1712 -0.0836 46ASN HN 445 7.034 5.868 6.136 -1.9261 1.2374 -0.0517 46ASN CA 446 7.032 6.051 6.220 0.5675 0.2316 -0.3162 46ASN HA 447 7.107 6.106 6.275 0.2584 -0.0740 0.4178 46ASN CB 448 7.005 6.115 6.084 -0.3116 -0.6667 0.1625 46ASN HB1 449 6.943 6.206 6.097 0.4601 -0.1784 0.4633 46ASN HB2 450 6.942 6.058 6.011 -0.4552 -0.6858 0.3014 46ASN CG 451 7.129 6.168 6.024 0.0261 0.6602 -0.9203 46ASN OD1 452 7.186 6.256 6.089 0.3394 0.0205 0.1894 46ASN ND2 453 7.171 6.117 5.905 0.0245 0.2708 -0.5267 46ASN HD21 454 7.131 6.028 5.882 1.2939 -0.7918 1.1348 46ASN HD22 455 7.255 6.157 5.868 1.0171 1.0433 2.3269 46ASN C 456 6.905 6.073 6.301 0.0500 -0.5861 0.2088 46ASN O 457 6.882 6.180 6.361 0.1143 -0.4144 -0.2568 47GLY N 458 6.813 5.971 6.302 -0.0939 0.6633 0.1659 47GLY HN 459 6.840 5.894 6.244 -1.4640 0.0669 0.2861 47GLY CA 460 6.707 5.954 6.399 0.0617 0.4587 0.3457 47GLY HA1 461 6.643 5.870 6.377 0.5532 0.3220 -0.5775 47GLY HA2 462 6.654 6.047 6.396 0.3100 0.5725 -1.5127 47GLY C 463 6.758 5.930 6.541 0.0698 -0.3861 0.4957 47GLY O 464 6.716 6.006 6.625 0.5093 -0.0606 0.0459 48LEU N 465 6.855 5.842 6.558 -0.3303 0.1589 -0.1994 48LEU HN 466 6.875 5.780 6.483 -1.8094 1.4431 -1.7163 48LEU CA 467 6.923 5.834 6.691 -0.2590 -0.5508 0.3256 48LEU HA 468 6.847 5.816 6.765 1.2164 2.0731 2.6649 48LEU CB 469 7.024 5.719 6.697 0.0764 0.5869 0.4942 48LEU HB1 470 7.087 5.723 6.789 0.6314 0.2639 0.1322 48LEU HB2 471 7.102 5.724 6.618 1.5898 -0.9537 1.8001 48LEU CG 472 6.965 5.576 6.680 0.5018 0.4733 0.1181 48LEU HG 473 6.914 5.571 6.581 1.2792 0.2640 -0.2853 48LEU CD1 474 7.081 5.475 6.679 0.4628 0.2623 0.2558 48LEU HD11 475 7.147 5.481 6.768 1.2588 -1.3808 -0.1824 48LEU HD12 476 7.149 5.494 6.594 -0.8100 1.3500 -0.5406 48LEU HD13 477 7.049 5.370 6.663 -3.3619 0.7707 2.9911 48LEU CD2 478 6.857 5.544 6.781 -0.0561 0.2067 0.0131 48LEU HD21 479 6.894 5.583 6.878 2.6807 -2.0088 -0.0300 48LEU HD22 480 6.841 5.435 6.793 2.7359 -0.2463 0.0757 48LEU HD23 481 6.760 5.595 6.759 -1.6253 -2.6520 -0.2584 48LEU C 482 6.996 5.959 6.740 0.2340 0.3288 0.4193 48LEU O 483 6.979 5.995 6.858 -0.2442 -0.0417 -0.1159 49VAL N 484 7.063 6.032 6.645 -0.4318 0.4493 -1.0113 49VAL HN 485 7.075 5.997 6.552 -2.4327 0.8753 -1.4804 49VAL CA 486 7.112 6.175 6.670 -0.1665 -0.6244 0.1078 49VAL HA 487 7.190 6.173 6.744 0.5432 1.0483 -0.5187 49VAL CB 488 7.181 6.247 6.550 -0.3641 0.1188 -0.2386 49VAL HB 489 7.111 6.266 6.465 1.4596 2.3416 -1.3851 49VAL CG1 490 7.236 6.380 6.599 -0.2583 0.6019 -0.5080 49VAL HG11 491 7.281 6.430 6.510 1.3417 1.9495 0.9754 49VAL HG12 492 7.309 6.371 6.682 -2.0541 -2.9703 0.8813 49VAL HG13 493 7.163 6.459 6.629 0.4613 0.9001 0.5161 49VAL CG2 494 7.285 6.162 6.490 -0.9260 0.0573 0.1507 49VAL HG21 495 7.229 6.102 6.415 1.4517 -0.7168 -1.1195 49VAL HG22 496 7.344 6.100 6.561 2.3139 1.6853 -0.9353 49VAL HG23 497 7.358 6.215 6.426 -1.3128 -0.8085 -1.0407 49VAL C 498 7.008 6.266 6.722 0.0956 -0.0161 0.0637 49VAL O 499 7.020 6.317 6.833 0.4889 0.1069 -0.3357 50LEU N 500 6.898 6.272 6.647 -0.2477 -0.3445 0.0746 50LEU HN 501 6.906 6.231 6.557 -1.2776 -0.2576 -0.0633 50LEU CA 502 6.784 6.352 6.671 0.7934 0.2024 0.5158 50LEU HA 503 6.816 6.455 6.682 0.9971 0.2019 -0.0382 50LEU CB 504 6.684 6.347 6.552 0.8272 -0.6745 0.0276 50LEU HB1 505 6.640 6.245 6.547 0.6741 -0.5645 -1.6038 50LEU HB2 506 6.751 6.354 6.463 -0.0874 0.7250 -0.5734 50LEU CG 507 6.570 6.460 6.547 -0.5347 -0.0964 -0.3287 50LEU HG 508 6.498 6.434 6.628 1.8818 -1.5270 1.5013 50LEU CD1 509 6.611 6.606 6.566 -0.0295 -0.1719 0.2197 50LEU HD11 510 6.682 6.632 6.484 0.5014 -3.8186 -0.6511 50LEU HD12 511 6.648 6.631 6.668 -0.7914 -2.9254 1.2570 50LEU HD13 512 6.518 6.664 6.549 0.9324 0.7144 -2.5987 50LEU CD2 513 6.503 6.450 6.408 -0.6496 0.5861 0.3645 50LEU HD21 514 6.422 6.525 6.391 -1.1332 -0.4419 -2.4374 50LEU HD22 515 6.452 6.352 6.395 -1.6669 1.0291 0.9174 50LEU HD23 516 6.576 6.478 6.329 -2.4617 -0.7041 -1.8889 50LEU C 517 6.711 6.328 6.795 -0.1420 0.0234 -0.2050 50LEU O 518 6.693 6.421 6.871 0.0727 0.6624 0.3015 51TRP N 519 6.685 6.202 6.826 -0.2821 -0.2587 -0.5059 51TRP HN 520 6.693 6.133 6.754 -0.1786 -2.3308 1.3778 51TRP CA 521 6.625 6.163 6.956 0.0418 -0.2900 0.5633 51TRP HA 522 6.535 6.221 6.968 -0.0964 -0.3270 -0.2025 51TRP CB 523 6.579 6.014 6.952 -0.2589 -0.3250 -0.3727 51TRP HB1 524 6.658 5.947 6.911 0.4246 -0.8927 1.7715 51TRP HB2 525 6.489 6.010 6.887 -0.4798 0.4197 -0.1174 51TRP CG 526 6.546 5.943 7.074 0.2722 0.0222 -0.1892 51TRP CD1 527 6.464 5.995 7.166 0.0131 -0.2055 1.1747 51TRP HD1 528 6.396 6.073 7.137 -0.7509 -1.8656 -1.9021 51TRP NE1 529 6.460 5.909 7.278 0.3811 0.3090 0.2495 51TRP HE1 530 6.405 5.925 7.356 0.3351 1.2811 0.0240 51TRP CE2 531 6.541 5.799 7.254 0.5254 -0.4288 -0.1034 51TRP CD2 532 6.609 5.830 7.134 0.7104 0.1283 -0.1458 51TRP CE3 533 6.707 5.743 7.092 -0.4383 0.2302 0.2785 51TRP HE3 534 6.758 5.772 7.001 -1.7008 2.7438 0.2800 51TRP CZ3 535 6.733 5.630 7.168 -0.9056 0.1065 -0.5733 51TRP HZ3 536 6.809 5.561 7.133 -0.4281 0.1371 0.3606 51TRP CZ2 537 6.560 5.685 7.329 -0.4850 -0.0504 0.4099 51TRP HZ2 538 6.496 5.651 7.409 -1.0698 -1.6765 -0.6813 51TRP CH2 539 6.657 5.596 7.282 0.3088 -0.3159 0.0486 51TRP HH2 540 6.669 5.502 7.332 -3.9199 -0.9752 0.2360 51TRP C 541 6.713 6.194 7.073 0.2593 0.5233 0.2541 51TRP O 542 6.672 6.263 7.162 -0.0931 -0.1006 0.0566 52THR N 543 6.842 6.165 7.060 -0.3046 0.0387 -0.4720 52THR HN 544 6.866 6.121 6.974 -1.5282 -1.9951 0.1634 52THR CA 545 6.937 6.174 7.173 -0.8706 0.4995 0.3505 52THR HA 546 6.903 6.113 7.255 -0.6870 1.2387 0.9931 52THR CB 547 7.079 6.115 7.140 0.2005 0.3723 -0.0741 52THR HB 548 7.111 6.164 7.046 -0.9885 0.1941 -0.5833 52THR OG1 549 7.069 5.975 7.125 0.4988 -0.1858 0.6716 52THR HG1 550 7.023 5.968 7.041 0.0894 1.3333 0.7454 52THR CG2 551 7.194 6.132 7.239 -0.4649 -0.7625 -0.0347 52THR HG21 552 7.225 6.238 7.255 0.7263 -0.9091 -1.2257 52THR HG22 553 7.285 6.084 7.199 -0.7657 -0.5280 -1.0077 52THR HG23 554 7.176 6.079 7.335 0.2630 -0.8846 0.0384 52THR C 555 6.965 6.319 7.230 -0.0258 0.2736 -0.2676 52THR O 556 6.973 6.336 7.350 -0.0210 -0.3605 -0.4175 53VAL N 557 6.970 6.413 7.141 0.4985 0.1118 -0.3084 53VAL HN 558 6.966 6.393 7.043 -1.9262 0.5609 -0.3769 53VAL CA 559 6.970 6.553 7.181 0.0508 0.5624 -0.5270 53VAL HA 560 7.041 6.570 7.260 -0.9879 0.2356 0.5127 53VAL CB 561 7.029 6.629 7.059 0.1274 0.0338 -0.3226 53VAL HB 562 7.034 6.735 7.090 -0.0784 -0.3262 0.9882 53VAL CG1 563 7.167 6.587 7.018 -0.3477 0.3906 -0.5420 53VAL HG11 564 7.237 6.594 7.104 -0.4727 -0.7461 -0.3250 53VAL HG12 565 7.221 6.639 6.936 -0.2129 2.3141 0.6900 53VAL HG13 566 7.166 6.480 6.989 0.0495 0.1986 0.1356 53VAL CG2 567 6.922 6.613 6.945 0.3993 0.3076 0.0674 53VAL HG21 568 6.825 6.663 6.968 0.2272 0.6170 -1.2166 53VAL HG22 569 6.911 6.506 6.920 1.9313 -0.1132 1.0307 53VAL HG23 570 6.962 6.661 6.853 0.0463 1.0438 0.2879 53VAL C 571 6.845 6.619 7.238 -0.2052 -0.1320 0.1633 53VAL O 572 6.856 6.739 7.281 0.0499 0.1178 0.3285 54PHE N 573 6.727 6.555 7.241 0.3248 0.0329 -0.0268 54PHE HN 574 6.717 6.467 7.194 0.4097 0.2714 -0.4845 54PHE CA 575 6.602 6.604 7.302 -0.6060 -0.0962 0.0822 54PHE HA 576 6.619 6.703 7.342 1.3838 -0.4032 0.0676 54PHE CB 577 6.482 6.598 7.204 0.6139 -0.0567 0.6760 54PHE HB1 578 6.393 6.631 7.261 -0.6180 1.0877 -1.7608 54PHE HB2 579 6.462 6.494 7.170 1.4095 -0.1724 0.5259 54PHE CG 580 6.491 6.698 7.089 0.2185 -0.3537 0.1852 54PHE CD1 581 6.517 6.833 7.113 -0.2542 0.1134 0.1626 54PHE HD1 582 6.563 6.862 7.206 -1.0057 0.5281 0.4132 54PHE CE1 583 6.512 6.926 7.001 -0.3651 0.2716 -0.2568 54PHE HE1 584 6.535 7.028 7.028 -1.0096 -0.0569 1.6729 54PHE CZ 585 6.470 6.886 6.873 0.1460 0.1083 0.6826 54PHE HZ 586 6.466 6.962 6.797 1.3235 -1.2786 -0.8612 54PHE CD2 587 6.467 6.660 6.957 -0.4271 0.5567 -0.9221 54PHE HD2 588 6.454 6.555 6.936 1.2711 0.3448 -0.9930 54PHE CE2 589 6.454 6.748 6.851 -0.6911 0.7785 0.7087 54PHE HE2 590 6.425 6.716 6.751 0.6467 1.1491 0.1847 54PHE C 591 6.565 6.514 7.424 -0.6846 0.6215 -0.3276 54PHE O 592 6.462 6.535 7.487 0.2709 -0.7857 -0.7348 55ARG N 593 6.649 6.413 7.471 0.2492 -0.7538 -0.2155 55ARG HN 594 6.730 6.395 7.416 -0.0028 -2.7656 -0.0058 55ARG CA 595 6.627 6.329 7.587 0.0977 -0.3836 -0.6681 55ARG HA 596 6.525 6.295 7.586 0.1729 -0.6873 -2.6788 55ARG CB 597 6.723 6.206 7.584 -1.3604 -0.8280 -0.5665 55ARG HB1 598 6.722 6.147 7.679 2.0748 -1.8110 -0.9876 55ARG HB2 599 6.826 6.244 7.568 0.0242 -3.5043 1.1908 55ARG CG 600 6.686 6.105 7.474 -0.2107 -0.7980 -0.5950 55ARG HG1 601 6.718 6.164 7.385 -0.4531 2.1629 1.1686 55ARG HG2 602 6.576 6.089 7.468 -0.3853 0.7561 -3.1949 55ARG CD 603 6.759 5.967 7.468 -0.9210 -0.2463 0.3434 55ARG HD1 604 6.868 5.981 7.485 -1.0097 2.8634 -0.9814 55ARG HD2 605 6.742 5.930 7.365 -0.1956 -0.7160 0.3827 55ARG NE 606 6.701 5.881 7.579 0.2641 -0.2964 0.1133 55ARG HE 607 6.610 5.906 7.613 0.1925 1.9078 -1.4934 55ARG CZ 608 6.752 5.761 7.610 -0.6603 -0.2088 -0.3607 55ARG NH1 609 6.864 5.717 7.554 0.1474 -0.0525 -0.4863 55ARG HH11 610 6.901 5.768 7.477 -0.0963 0.5865 -0.1885 55ARG HH12 611 6.913 5.633 7.579 2.6930 1.2245 -0.8602 55ARG NH2 612 6.684 5.699 7.701 0.5463 0.3081 0.4680 55ARG HH21 613 6.604 5.736 7.746 -0.7877 1.4118 -2.5664 55ARG HH22 614 6.708 5.603 7.721 -0.3650 0.2234 1.1880 55ARG C 615 6.650 6.391 7.724 0.2225 0.3548 0.1604 55ARG O 616 6.601 6.340 7.822 0.2067 -0.2053 -0.1016 56SER N 617 6.716 6.508 7.723 0.0563 0.4596 0.0052 56SER HN 618 6.740 6.550 7.636 -4.2104 1.3223 -0.9688 56SER CA 619 6.736 6.591 7.840 0.0301 0.0374 -0.2670 56SER HA 620 6.711 6.532 7.927 0.2519 -0.9424 -0.8636 56SER CB 621 6.873 6.648 7.860 -0.0640 -0.4340 0.2936 56SER HB1 622 6.899 6.664 7.967 0.3351 1.4443 -0.0412 56SER HB2 623 6.890 6.740 7.799 0.9469 -0.7898 0.0157 56SER OG 624 6.973 6.548 7.819 -1.0004 -0.6014 0.2277 56SER HG1 625 6.964 6.525 7.727 -1.7747 -0.9993 0.3957 56SER C 626 6.635 6.707 7.840 0.4655 0.0970 -0.1398 56SER O 627 6.558 6.734 7.743 -0.5464 0.0119 -0.6596 57SER N 628 6.618 6.766 7.964 0.0836 -0.2987 0.5494 57SER HN 629 6.680 6.747 8.039 -0.6884 -1.3611 0.9428 57SER CA 630 6.515 6.867 7.982 0.5316 0.1677 -0.3802 57SER HA 631 6.425 6.832 7.934 0.6057 -2.6376 1.2922 57SER CB 632 6.480 6.883 8.128 0.2770 -0.6083 -0.7655 57SER HB1 633 6.575 6.898 8.183 -0.5661 0.5120 0.4436 57SER HB2 634 6.427 6.798 8.175 1.1393 -0.3004 0.8555 57SER OG 635 6.402 7.006 8.150 0.4455 -0.3146 0.1668 57SER HG1 636 6.384 7.015 8.243 -0.9556 0.0880 -0.1262 57SER C 637 6.566 6.995 7.920 -0.3218 -0.1033 0.1443 57SER O 638 6.685 7.019 7.936 -0.0177 0.2062 0.4133 58ARG N 639 6.475 7.078 7.862 -0.3830 -0.2845 -0.8284 58ARG HN 640 6.379 7.052 7.860 -0.4297 -0.1494 -0.4904 58ARG CA 641 6.503 7.220 7.833 -0.4631 -0.4425 -0.5592 58ARG HA 642 6.558 7.219 7.740 0.9459 0.1585 0.2482 58ARG CB 643 6.370 7.288 7.789 -0.1895 1.1058 -1.4365 58ARG HB1 644 6.338 7.228 7.701 -1.9356 0.4040 -0.3676 58ARG HB2 645 6.390 7.392 7.755 -0.8170 1.4870 -0.6639 58ARG CG 646 6.248 7.279 7.890 -0.6001 0.5339 -0.2951 58ARG HG1 647 6.288 7.315 7.988 -0.3147 -1.2659 0.2853 58ARG HG2 648 6.210 7.175 7.899 -2.0983 1.2136 2.3617 58ARG CD 649 6.133 7.363 7.839 0.6865 0.5327 0.0796 58ARG HD1 650 6.167 7.464 7.808 -0.8282 0.5175 -1.8501 58ARG HD2 651 6.047 7.377 7.909 0.8328 1.4340 0.0966 58ARG NE 652 6.080 7.301 7.713 -0.3468 -0.2813 -0.2297 58ARG HE 653 6.126 7.224 7.667 -1.2782 -0.3581 -1.0622 58ARG CZ 654 5.967 7.337 7.655 -0.9983 0.1924 -0.7183 58ARG NH1 655 5.901 7.446 7.682 0.1037 0.3870 0.6325 58ARG HH11 656 5.938 7.516 7.744 -0.5310 1.2452 0.0636 58ARG HH12 657 5.834 7.472 7.612 1.3492 -0.9707 -1.1248 58ARG NH2 658 5.940 7.260 7.548 -0.4504 -0.3402 0.7080 58ARG HH21 659 5.996 7.179 7.530 -0.7341 -0.4442 0.2443 58ARG HH22 660 5.875 7.282 7.475 1.2614 -0.1849 -0.8414 58ARG C 661 6.585 7.298 7.938 0.9768 -0.2319 0.8247 58ARG O 662 6.670 7.378 7.899 -0.3445 -0.2932 -0.6459 59GLU N 663 6.569 7.271 8.064 0.2270 -0.0402 -0.5978 59GLU HN 664 6.503 7.201 8.088 -1.1081 0.8838 -1.3796 59GLU CA 665 6.637 7.349 8.170 -0.3110 -0.5437 0.1669 59GLU HA 666 6.602 7.451 8.162 0.9020 -0.2178 -1.5466 59GLU CB 667 6.596 7.289 8.305 -0.1893 -0.1882 0.2419 59GLU HB1 668 6.647 7.344 8.387 0.1482 -1.9770 1.3011 59GLU HB2 669 6.637 7.185 8.314 -0.7034 -0.4570 -0.4841 59GLU CG 670 6.439 7.295 8.332 0.1473 0.4519 0.0606 59GLU HG1 671 6.384 7.260 8.242 0.4617 0.7883 -0.2624 59GLU HG2 672 6.409 7.396 8.367 -0.4218 0.6139 -0.8833 59GLU CD 673 6.401 7.195 8.438 -0.3486 0.1976 -0.3970 59GLU OE1 674 6.350 7.090 8.403 0.3574 0.2574 0.3975 59GLU OE2 675 6.423 7.229 8.556 0.1537 -0.4296 0.1322 59GLU C 676 6.792 7.328 8.166 0.0451 -0.8910 0.2261 59GLU O 677 6.874 7.420 8.197 -0.4758 0.4230 0.3843 60LYS N 678 6.838 7.203 8.134 -0.4412 -0.8058 -0.6260 60LYS HN 679 6.772 7.128 8.122 -1.8046 0.1803 0.4429 60LYS CA 680 6.976 7.153 8.130 -0.5498 -0.7705 0.2250 60LYS HA 681 7.030 7.236 8.172 1.7968 -2.9980 1.9225 60LYS CB 682 6.997 7.030 8.226 0.1206 -0.4529 -0.2461 60LYS HB1 683 7.102 7.000 8.205 -0.2641 0.1341 -3.4395 60LYS HB2 684 6.927 6.946 8.208 -0.1928 0.3663 -3.4225 60LYS CG 685 6.985 7.072 8.374 0.2873 -0.1422 -0.4039 60LYS HG1 686 6.888 7.126 8.378 0.6021 0.3831 3.0874 60LYS HG2 687 7.051 7.155 8.404 -2.1134 2.0986 -0.9371 60LYS CD 688 6.988 6.960 8.478 -0.1491 -0.3397 0.6069 60LYS HD1 689 7.093 6.925 8.481 0.1651 0.6379 1.8637 60LYS HD2 690 6.932 6.876 8.432 2.2778 -0.7559 -1.8309 60LYS CE 691 6.926 6.996 8.609 -0.5472 -0.0559 -1.0505 60LYS HE1 692 6.825 7.037 8.589 -0.3498 1.8381 1.3637 60LYS HE2 693 6.986 7.074 8.661 -1.6160 0.3216 -0.3625 60LYS NZ 694 6.931 6.876 8.698 0.1113 0.3621 -0.4001 60LYS HZ1 695 6.918 6.913 8.794 -0.8280 -1.2594 0.1471 60LYS HZ2 696 7.025 6.833 8.680 -0.4345 -1.1199 0.1276 60LYS HZ3 697 6.862 6.800 8.683 -1.5021 1.4297 1.1893 60LYS C 698 7.026 7.134 7.990 0.5043 0.0550 0.6084 60LYS O 699 7.134 7.082 7.964 0.7749 0.1111 0.0896 61ARG N 700 6.939 7.169 7.890 -0.0837 0.7307 -0.3553 61ARG HN 701 6.855 7.212 7.922 -0.9724 -1.0810 -0.1132 61ARG CA 702 6.969 7.170 7.754 0.8628 -0.4256 0.0710 61ARG HA 703 7.043 7.093 7.738 -0.8816 -1.8108 -1.7675 61ARG CB 704 6.846 7.134 7.680 1.1666 0.7407 1.3168 61ARG HB1 705 6.766 7.208 7.700 -1.6891 -1.4551 -1.1699 61ARG HB2 706 6.812 7.037 7.722 0.4799 -0.2575 -1.3246 61ARG CG 707 6.831 7.125 7.527 -0.0666 -0.1521 0.4046 61ARG HG1 708 6.877 7.035 7.483 0.7287 0.9147 -1.0224 61ARG HG2 709 6.897 7.204 7.484 -0.7698 0.1683 -0.1074 61ARG CD 710 6.691 7.136 7.461 0.7307 0.3935 -0.0285 61ARG HD1 711 6.703 7.128 7.351 -0.9095 1.3745 -0.3142 61ARG HD2 712 6.646 7.232 7.495 0.3094 0.3928 -0.5715 61ARG NE 713 6.605 7.016 7.500 0.2272 -0.0453 0.4091 61ARG HE 714 6.656 6.939 7.538 2.8040 1.0645 -0.5749 61ARG CZ 715 6.470 7.004 7.497 0.2264 -0.0686 -0.4046 61ARG NH1 716 6.392 7.105 7.474 -0.4097 -0.1400 0.0243 61ARG HH11 717 6.435 7.194 7.461 1.2315 -0.4584 2.5742 61ARG HH12 718 6.296 7.088 7.496 -0.6348 0.7206 -0.2584 61ARG NH2 719 6.425 6.883 7.529 -0.1593 0.2815 -0.0464 61ARG HH21 720 6.331 6.860 7.551 0.6600 -2.1057 1.3460 61ARG HH22 721 6.490 6.823 7.576 -0.8079 -0.3774 0.0167 61ARG C 722 7.032 7.300 7.701 -0.2179 0.8190 0.7138 61ARG O 723 7.023 7.395 7.767 -0.1292 -0.1409 -0.1140 62ARG N 724 7.108 7.296 7.590 -0.5856 0.0778 -0.3657 62ARG HN 725 7.115 7.216 7.530 -0.6524 0.2503 -0.6030 62ARG CA 726 7.195 7.410 7.549 0.9331 0.1216 0.0431 62ARG HA 727 7.194 7.497 7.613 0.6995 0.7990 -0.8569 62ARG CB 728 7.344 7.372 7.549 -0.7850 0.1007 0.2885 62ARG HB1 729 7.408 7.453 7.509 1.0012 -1.2588 0.2912 62ARG HB2 730 7.355 7.277 7.492 -2.9796 -1.0825 1.6783 62ARG CG 731 7.413 7.343 7.686 -1.3123 -0.6151 0.0803 62ARG HG1 732 7.419 7.440 7.739 0.8592 -1.3231 1.2181 62ARG HG2 733 7.518 7.319 7.660 -1.1366 -0.5305 0.7094 62ARG CD 734 7.363 7.229 7.785 0.2178 0.2532 0.2972 62ARG HD1 735 7.264 7.263 7.822 -0.0250 2.2725 -1.9801 62ARG HD2 736 7.443 7.226 7.863 2.5326 0.1773 -1.9365 62ARG NE 737 7.353 7.104 7.703 -0.4142 0.3957 0.0157 62ARG HE 738 7.318 7.103 7.609 2.0375 -0.8040 -0.9833 62ARG CZ 739 7.411 6.989 7.729 0.3925 -0.1768 0.8669 62ARG NH1 740 7.472 6.958 7.840 -0.1747 0.1848 0.0361 62ARG HH11 741 7.479 7.027 7.912 0.1171 0.0744 0.1172 62ARG HH12 742 7.509 6.868 7.865 -0.6440 0.5995 2.4814 62ARG NH2 743 7.416 6.900 7.633 0.6617 0.9394 -0.2083 62ARG HH21 744 7.366 6.931 7.552 -1.2477 0.5232 0.7475 62ARG HH22 745 7.409 6.807 7.670 1.6716 0.9883 0.1323 62ARG C 746 7.158 7.454 7.416 -0.0576 -0.0961 0.4487 62ARG O 747 7.098 7.377 7.340 0.0575 0.3953 -0.1150 63SER N 748 7.189 7.581 7.374 0.5138 0.2450 0.3113 63SER HN 749 7.215 7.653 7.437 -1.0339 -0.2802 1.6127 63SER CA 750 7.159 7.619 7.241 0.0889 0.2593 0.4179 63SER HA 751 7.057 7.589 7.221 0.4285 0.0671 -1.1901 63SER CB 752 7.173 7.766 7.226 -0.6909 -0.2802 0.4345 63SER HB1 753 7.201 7.800 7.124 -0.0544 -0.8334 0.4121 63SER HB2 754 7.256 7.794 7.294 -0.0229 -1.1429 -0.0011 63SER OG 755 7.059 7.833 7.267 0.4148 -0.2989 -0.0635 63SER HG1 756 6.990 7.827 7.200 1.0703 -1.0844 -0.6906 63SER C 757 7.241 7.549 7.132 -0.2677 -0.0916 -0.2985 63SER O 758 7.187 7.516 7.028 -0.0062 -0.2787 -0.4836 64ALA N 759 7.365 7.523 7.160 0.3680 -0.0706 0.1463 64ALA HN 760 7.418 7.568 7.232 0.6942 -1.2447 0.6729 64ALA CA 761 7.451 7.422 7.094 -0.1910 -0.3106 0.0678 64ALA HA 762 7.487 7.463 7.000 -2.4092 -2.1305 -1.6775 64ALA CB 763 7.581 7.387 7.178 0.3412 -0.0534 -0.3388 64ALA HB1 764 7.632 7.483 7.199 1.7375 -0.7719 -0.3490 64ALA HB2 765 7.646 7.309 7.133 0.5211 0.7591 -1.5310 64ALA HB3 766 7.558 7.351 7.281 -0.7180 1.1474 -0.1331 64ALA C 767 7.383 7.289 7.071 0.1185 -0.4561 0.3695 64ALA O 768 7.400 7.231 6.963 0.2741 -0.0238 0.1035 65ASP N 769 7.297 7.230 7.159 0.8117 -0.9088 0.3800 65ASP HN 770 7.281 7.261 7.252 0.4589 -0.6359 0.2295 65ASP CA 771 7.214 7.102 7.137 0.4249 -0.3040 0.0527 65ASP HA 772 7.280 7.025 7.100 -0.1334 -1.7129 1.8674 65ASP CB 773 7.138 7.055 7.271 0.5204 0.0847 -0.1064 65ASP HB1 774 7.084 6.959 7.257 -0.5521 0.6745 -0.0834 65ASP HB2 775 7.068 7.135 7.302 -0.2582 0.1159 -1.8628 65ASP CG 776 7.233 7.044 7.384 -0.0612 0.4487 0.2651 65ASP OD1 777 7.359 7.026 7.366 -0.5607 -0.4091 -0.3225 65ASP OD2 778 7.183 7.039 7.496 1.0341 0.7121 -0.5199 65ASP C 779 7.104 7.124 7.034 -0.5370 -0.2523 0.0015 65ASP O 780 7.075 7.037 6.949 -0.8073 -0.4493 -0.0711 66ILE N 781 7.036 7.244 7.031 -0.2284 -0.4044 -0.1925 66ILE HN 782 7.059 7.311 7.101 1.1890 -1.4002 0.3311 66ILE CA 783 6.943 7.294 6.936 0.1897 -0.0485 0.3487 66ILE HA 784 6.860 7.226 6.929 -1.2366 1.1416 3.7014 66ILE CB 785 6.876 7.419 6.969 -0.6041 0.2532 0.5150 66ILE HB 786 6.955 7.496 6.955 -1.1431 1.0148 1.4831 66ILE CG2 787 6.760 7.445 6.864 0.2529 0.2581 -0.2422 66ILE HG21 788 6.675 7.373 6.855 -0.6530 1.2607 -0.0340 66ILE HG22 789 6.795 7.448 6.759 -0.3839 -3.3776 -0.6957 66ILE HG23 790 6.717 7.547 6.880 0.6753 0.4751 -0.4892 66ILE CG1 791 6.834 7.431 7.121 0.4408 -0.3943 -0.7844 66ILE HG11 792 6.783 7.529 7.135 -1.1604 -1.5430 2.2463 66ILE HG12 793 6.927 7.437 7.181 -0.9281 0.9686 1.3281 66ILE CD 794 6.742 7.322 7.167 -0.3246 -0.1512 -0.6737 66ILE HD1 795 6.659 7.310 7.094 -1.1225 0.4315 0.1157 66ILE HD2 796 6.700 7.363 7.261 -0.4999 0.7870 -1.1479 66ILE HD3 797 6.793 7.224 7.179 0.6625 0.4212 -0.0833 66ILE C 798 7.006 7.308 6.800 0.0798 0.0381 0.8006 66ILE O 799 6.957 7.262 6.701 0.4437 -0.6100 -0.6699 67PHE N 800 7.124 7.355 6.798 -0.8903 -0.5141 -0.0630 67PHE HN 801 7.172 7.386 6.880 -1.0146 0.7903 -0.4529 67PHE CA 802 7.211 7.366 6.684 0.3570 0.3739 0.1718 67PHE HA 803 7.151 7.412 6.608 -1.3525 -2.8207 -0.5957 67PHE CB 804 7.344 7.455 6.692 0.5043 0.1849 0.1106 67PHE HB1 805 7.397 7.434 6.597 0.1328 1.0847 -0.3006 67PHE HB2 806 7.409 7.426 6.778 -0.3372 0.2681 0.7899 67PHE CG 807 7.328 7.611 6.692 0.4766 -0.4185 0.5062 67PHE CD1 808 7.363 7.685 6.807 0.6711 -0.2565 -0.0774 67PHE HD1 809 7.390 7.627 6.893 -0.5856 -1.3629 -0.3898 67PHE CE1 810 7.370 7.824 6.809 0.3375 -0.9791 0.3185 67PHE HE1 811 7.415 7.881 6.889 -2.8366 1.2171 0.7434 67PHE CZ 812 7.325 7.891 6.693 -0.2040 -0.4201 0.1840 67PHE HZ 813 7.336 7.997 6.678 3.5276 -0.9642 -2.2629 67PHE CD2 814 7.287 7.681 6.580 0.8141 0.2200 0.8838 67PHE HD2 815 7.253 7.632 6.490 -0.4578 0.0597 1.4365 67PHE CE2 816 7.293 7.823 6.573 0.3849 -0.1483 0.0366 67PHE HE2 817 7.249 7.872 6.487 0.3602 1.3931 0.8914 67PHE C 818 7.247 7.238 6.616 0.4110 0.2957 -0.1638 67PHE O 819 7.234 7.224 6.492 0.2880 -0.3759 -0.4165 68ILE N 820 7.284 7.140 6.700 0.5532 -0.0059 0.3908 68ILE HN 821 7.297 7.166 6.796 0.3830 2.1114 -0.1056 68ILE CA 822 7.312 7.001 6.673 0.1755 0.0193 0.3235 68ILE HA 823 7.392 7.001 6.601 0.9395 -0.3016 1.1485 68ILE CB 824 7.382 6.930 6.790 0.4482 -0.1420 0.1994 68ILE HB 825 7.332 6.962 6.884 2.5930 0.5641 1.1724 68ILE CG2 826 7.372 6.768 6.777 0.5896 -0.3041 0.6094 68ILE HG21 827 7.436 6.730 6.859 1.1737 2.1756 1.3591 68ILE HG22 828 7.409 6.749 6.674 -0.9665 2.8295 -0.6435 68ILE HG23 829 7.264 6.750 6.797 0.9652 0.6833 4.0130 68ILE CG1 830 7.534 6.972 6.818 0.4615 -0.8349 -0.5172 68ILE HG11 831 7.539 6.953 6.928 0.3548 -2.2735 -0.7468 68ILE HG12 832 7.539 7.083 6.807 -1.5093 -0.8067 -1.3567 68ILE CD 833 7.645 6.909 6.735 -0.1042 0.3531 -1.3002 68ILE HD1 834 7.745 6.948 6.764 -0.8444 -1.0547 4.2362 68ILE HD2 835 7.625 6.933 6.628 -0.4647 2.8120 -0.7545 68ILE HD3 836 7.637 6.800 6.755 0.8896 0.5943 0.6130 68ILE C 837 7.176 6.937 6.618 0.1042 -0.6802 0.2302 68ILE O 838 7.180 6.866 6.520 0.3066 -0.0578 0.3274 69ALA N 839 7.060 6.966 6.681 -0.4035 0.4725 -0.6829 69ALA HN 840 7.067 7.003 6.773 -1.4735 -0.3569 -0.2460 69ALA CA 841 6.929 6.917 6.645 0.3321 0.2189 0.1505 69ALA HA 842 6.939 6.810 6.641 1.6333 0.1050 3.4730 69ALA CB 843 6.820 6.960 6.754 0.6770 0.6492 0.3610 69ALA HB1 844 6.799 7.069 6.761 0.2022 0.5075 1.5228 69ALA HB2 845 6.855 6.924 6.854 1.5519 -2.6958 -1.0075 69ALA HB3 846 6.720 6.914 6.736 0.7072 -0.5014 2.7288 69ALA C 847 6.879 6.962 6.508 0.2342 -0.5989 -0.1415 69ALA O 848 6.812 6.889 6.435 0.2415 -0.4518 -0.4982 70SER N 849 6.915 7.089 6.474 0.6008 0.2050 0.5734 70SER HN 850 6.962 7.144 6.543 1.1213 0.7605 -0.2124 70SER CA 851 6.880 7.154 6.343 -0.4763 0.0333 -0.5534 70SER HA 852 6.777 7.140 6.312 0.1050 -0.5430 -2.3711 70SER CB 853 6.909 7.306 6.370 -0.0356 0.3619 -0.5599 70SER HB1 854 6.894 7.368 6.279 -0.1371 -0.7059 -1.2813 70SER HB2 855 7.018 7.315 6.389 -0.0084 0.0412 -0.5655 70SER OG 856 6.813 7.358 6.467 0.4070 -0.0064 0.3322 70SER HG1 857 6.842 7.316 6.548 -0.8367 1.2268 1.4446 70SER C 858 6.980 7.100 6.248 -0.9309 -0.1017 -0.0857 70SER O 859 6.952 7.069 6.137 -0.2753 -0.3596 0.2786 71LEU N 860 7.108 7.088 6.293 -0.1693 -0.1149 -0.3249 71LEU HN 861 7.137 7.116 6.384 -0.4108 0.0113 -0.2841 71LEU CA 862 7.218 7.028 6.216 -0.0862 0.0960 0.4871 71LEU HA 863 7.220 7.086 6.126 -1.8614 -2.2004 -1.1564 71LEU CB 864 7.350 7.042 6.294 -0.3148 0.5792 0.1886 71LEU HB1 865 7.329 7.005 6.397 0.6090 -1.6862 -0.3841 71LEU HB2 866 7.366 7.152 6.299 2.6241 0.3698 -2.0739 71LEU CG 867 7.478 6.984 6.230 0.3252 0.2609 -0.1785 71LEU HG 868 7.451 6.884 6.190 1.1953 0.3581 -1.0212 71LEU CD1 869 7.521 7.059 6.106 0.2128 -0.4977 -0.0451 71LEU HD11 870 7.605 6.996 6.069 0.6350 0.2288 -0.3240 71LEU HD12 871 7.553 7.162 6.131 0.3617 -1.0152 2.1441 71LEU HD13 872 7.455 7.064 6.017 0.4360 0.9065 -0.1532 71LEU CD2 873 7.592 6.976 6.330 0.0793 0.3482 0.3743 71LEU HD21 874 7.563 6.907 6.411 -1.9935 0.5491 -0.1456 71LEU HD22 875 7.626 7.076 6.365 -0.1427 0.1312 1.2079 71LEU HD23 876 7.678 6.930 6.276 -0.4348 0.3625 -0.4775 71LEU C 877 7.185 6.884 6.167 -0.2738 -0.5823 -0.5347 71LEU O 878 7.198 6.850 6.051 0.3745 0.0288 0.2794 72ALA N 879 7.139 6.799 6.255 -0.1555 0.3135 0.2041 72ALA HN 880 7.132 6.835 6.347 0.0404 4.9385 -1.3342 72ALA CA 881 7.097 6.662 6.235 -0.1868 -0.0326 0.2398 72ALA HA 882 7.181 6.604 6.200 0.8541 0.7825 1.2794 72ALA CB 883 7.044 6.608 6.367 0.1030 0.2763 -0.3982 72ALA HB1 884 6.985 6.514 6.369 -0.5111 0.6676 0.3420 72ALA HB2 885 6.980 6.680 6.423 -0.8805 -2.4021 2.2471 72ALA HB3 886 7.127 6.595 6.440 -1.5492 0.3718 1.6165 72ALA C 887 6.981 6.657 6.143 -0.0060 -0.2581 -0.7297 72ALA O 888 6.972 6.573 6.052 -0.3217 -0.1121 0.7098 73VAL N 889 6.875 6.747 6.155 0.1959 -1.0571 -0.0799 73VAL HN 890 6.884 6.813 6.229 2.5605 -0.7670 -0.5822 73VAL CA 891 6.753 6.747 6.072 -0.4053 -0.3376 -0.3579 73VAL HA 892 6.713 6.646 6.075 -1.3598 0.0020 2.7059 73VAL CB 893 6.652 6.856 6.117 -0.3078 0.3401 -0.0800 73VAL HB 894 6.706 6.950 6.142 -0.1291 0.7916 -1.9804 73VAL CG1 895 6.553 6.889 6.001 -0.1561 -0.4971 -0.0390 73VAL HG11 896 6.481 6.969 6.027 -0.7286 -0.3974 -1.8080 73VAL HG12 897 6.488 6.804 5.971 0.1465 -0.9794 0.6358 73VAL HG13 898 6.604 6.936 5.915 -0.2655 -0.4033 -0.0525 73VAL CG2 899 6.573 6.800 6.230 0.1593 0.3118 0.4175 73VAL HG21 900 6.525 6.705 6.198 1.2953 -0.9456 2.2615 73VAL HG22 901 6.484 6.859 6.258 0.2438 0.4121 0.4750 73VAL HG23 902 6.633 6.773 6.319 0.5976 -0.3895 -0.0807 73VAL C 903 6.797 6.764 5.924 0.2449 -0.0449 -0.4078 73VAL O 904 6.753 6.696 5.832 0.3220 0.2055 0.4152 74ALA N 905 6.886 6.861 5.903 0.3240 -0.5776 -0.0589 74ALA HN 906 6.931 6.914 5.973 0.8219 -0.3934 -0.5095 74ALA CA 907 6.938 6.888 5.775 0.4538 0.3026 -0.3205 74ALA HA 908 6.855 6.903 5.707 0.8167 3.9469 -0.1816 74ALA CB 909 7.011 7.027 5.776 0.0580 -0.4816 -0.7406 74ALA HB1 910 7.008 7.078 5.677 0.2822 3.3716 1.0726 74ALA HB2 911 7.117 7.019 5.808 0.1328 0.8298 -0.6341 74ALA HB3 912 6.956 7.091 5.848 -1.0843 -1.0317 -1.0978 74ALA C 913 7.016 6.769 5.706 0.4062 -0.5337 0.8614 74ALA O 914 6.996 6.744 5.583 -0.2006 0.0433 -0.2066 75ASP N 915 7.094 6.690 5.779 0.3588 -0.4796 -0.7061 75ASP HN 916 7.092 6.699 5.878 -1.8376 -0.1311 -0.7488 75ASP CA 917 7.152 6.563 5.725 0.5651 -0.4956 0.0929 75ASP HA 918 7.213 6.586 5.639 2.2409 -0.7705 1.1700 75ASP CB 919 7.251 6.505 5.834 -0.1532 0.0553 0.2331 75ASP HB1 920 7.267 6.402 5.795 -1.9528 0.1769 -0.9502 75ASP HB2 921 7.211 6.501 5.938 0.2376 -2.0426 0.3638 75ASP CG 922 7.387 6.576 5.830 -0.2123 0.7023 0.9102 75ASP OD1 923 7.460 6.549 5.930 -0.0487 0.2120 -0.0521 75ASP OD2 924 7.432 6.649 5.736 0.5540 0.1227 0.0730 75ASP C 925 7.048 6.468 5.691 0.8260 0.4161 -0.0941 75ASP O 926 7.036 6.416 5.581 0.1864 0.3523 0.2406 76LEU N 927 6.957 6.446 5.777 -0.4743 -0.0375 -0.2499 76LEU HN 928 6.968 6.493 5.865 0.5111 0.0927 -0.4272 76LEU CA 929 6.837 6.346 5.762 0.0277 -0.0060 -0.6843 76LEU HA 930 6.876 6.247 5.741 1.2284 0.8511 -2.8554 76LEU CB 931 6.758 6.357 5.895 -0.2159 0.2162 -0.6747 76LEU HB1 932 6.747 6.462 5.929 0.4292 -0.3407 1.3613 76LEU HB2 933 6.821 6.312 5.975 0.2522 2.8999 0.5777 76LEU CG 934 6.614 6.285 5.900 -0.3905 -0.1050 0.5637 76LEU HG 935 6.550 6.340 5.828 -0.2376 -1.2016 -0.4282 76LEU CD1 936 6.626 6.133 5.850 0.8015 -0.7637 -0.0015 76LEU HD11 937 6.721 6.098 5.897 1.6659 0.1011 -1.0693 76LEU HD12 938 6.640 6.145 5.741 0.1104 -0.2425 -0.0390 76LEU HD13 939 6.531 6.077 5.869 -0.3063 0.8902 -0.4368 76LEU CD2 940 6.568 6.292 6.045 -0.3852 -0.8545 -0.1394 76LEU HD21 941 6.520 6.391 6.062 -0.7908 -1.1562 0.4829 76LEU HD22 942 6.656 6.276 6.111 -0.6463 0.5007 0.5775 76LEU HD23 943 6.493 6.217 6.078 -0.5213 -0.9108 -0.5711 76LEU C 944 6.742 6.375 5.645 0.3265 0.0347 -0.2264 76LEU O 945 6.709 6.287 5.566 0.1260 -0.1253 0.4425 77THR N 946 6.707 6.505 5.630 -0.5058 -0.0618 -0.3240 77THR HN 947 6.735 6.579 5.691 0.7676 0.4679 -1.4715 77THR CA 948 6.628 6.544 5.517 0.7267 0.1527 0.3731 77THR HA 949 6.553 6.465 5.514 1.2972 -0.4007 0.4612 77THR CB 950 6.539 6.667 5.543 0.0618 -0.3018 0.4636 77THR HB 951 6.513 6.665 5.651 1.6745 -0.8296 0.8669 77THR OG1 952 6.417 6.667 5.469 0.3719 0.5562 -0.2504 77THR HG1 953 6.443 6.687 5.380 0.5532 1.0752 -0.0802 77THR CG2 954 6.607 6.801 5.530 0.1735 -0.3728 -0.4043 77THR HG21 955 6.635 6.848 5.433 2.3269 1.7223 1.1281 77THR HG22 956 6.706 6.801 5.581 0.2204 0.6769 -0.4654 77THR HG23 957 6.539 6.876 5.577 -0.5464 -0.9795 -0.4572 77THR C 958 6.707 6.552 5.388 -0.2995 0.5424 -0.0405 77THR O 959 6.643 6.545 5.284 -0.1485 -0.1547 -0.3395 78PHE N 960 6.837 6.564 5.394 -0.3549 0.6067 0.1703 78PHE HN 961 6.880 6.566 5.484 1.3495 0.5999 -0.5912 78PHE CA 962 6.923 6.548 5.272 -0.8020 0.1270 -0.9008 78PHE HA 963 6.875 6.607 5.195 -2.0795 0.4936 0.1415 78PHE CB 964 7.056 6.624 5.310 0.0461 -0.0933 -0.7040 78PHE HB1 965 7.099 6.582 5.403 -2.5380 -0.2780 0.5041 78PHE HB2 966 7.026 6.730 5.328 1.5168 0.2965 -0.3730 78PHE CG 967 7.174 6.619 5.204 -0.0631 0.0460 -0.6550 78PHE CD1 968 7.138 6.621 5.068 -0.5389 0.6763 -0.4264 78PHE HD1 969 7.037 6.634 5.032 -0.3458 -1.2677 -1.8197 78PHE CE1 970 7.236 6.613 4.967 0.8767 -0.0008 0.1221 78PHE HE1 971 7.202 6.626 4.865 1.6622 0.2985 -0.1047 78PHE CZ 972 7.365 6.586 5.012 0.8091 0.3576 -0.5261 78PHE HZ 973 7.442 6.560 4.940 0.6568 -2.0093 0.0767 78PHE CD2 974 7.309 6.611 5.244 -0.4416 -0.5758 0.1420 78PHE HD2 975 7.334 6.619 5.348 0.4620 -0.4950 -0.0777 78PHE CE2 976 7.400 6.589 5.147 0.0960 0.7260 -0.1130 78PHE HE2 977 7.502 6.578 5.179 0.2088 0.6007 -0.5101 78PHE C 978 6.940 6.400 5.214 0.1302 0.8157 -0.2207 78PHE O 979 6.924 6.372 5.096 0.3725 -0.0046 0.2792 79VAL N 980 6.958 6.309 5.312 0.9070 -0.0988 -0.3435 79VAL HN 981 6.961 6.351 5.403 2.0760 2.1880 -1.3508 79VAL CA 982 6.988 6.171 5.279 -0.3094 0.0610 0.2074 79VAL HA 983 7.043 6.175 5.187 -1.8901 -0.1399 -0.7841 79VAL CB 984 7.078 6.103 5.378 -0.3730 0.4465 -0.0718 79VAL HB 985 7.121 6.008 5.339 -0.8456 0.2019 -0.0102 79VAL CG1 986 7.205 6.199 5.386 -0.1397 0.1423 0.1510 79VAL HG11 987 7.242 6.199 5.281 1.6431 -2.0911 0.7112 79VAL HG12 988 7.285 6.165 5.456 1.7104 1.4602 -1.2267 79VAL HG13 989 7.193 6.304 5.419 -0.5279 -0.4865 2.1302 79VAL CG2 990 7.008 6.081 5.518 -0.1201 -0.4568 0.1136 79VAL HG21 991 6.964 6.179 5.547 0.0075 -0.4211 0.1871 79VAL HG22 992 7.081 6.039 5.591 2.5842 1.1180 -1.5020 79VAL HG23 993 6.928 6.007 5.498 0.1515 -0.3141 -1.6889 79VAL C 994 6.869 6.086 5.239 -0.3707 -0.1309 -0.5582 79VAL O 995 6.883 5.976 5.183 -0.1481 0.5631 -0.0253 80VAL N 996 6.743 6.139 5.247 -0.3884 0.0266 -0.4371 80VAL HN 997 6.730 6.219 5.305 0.7458 -1.1536 1.5347 80VAL CA 998 6.623 6.082 5.173 -0.1128 -0.6313 -0.0932 80VAL HA 999 6.629 5.975 5.184 -0.6533 -0.8266 -1.4492 80VAL CB 1000 6.491 6.117 5.236 0.0621 0.6736 -0.0879 80VAL HB 1001 6.409 6.075 5.174 0.0700 2.7281 -1.6099 80VAL CG1 1002 6.481 6.070 5.386 -0.0937 -0.5668 -0.1784 80VAL HG11 1003 6.515 5.964 5.393 1.6234 -0.0713 -0.5762 80VAL HG12 1004 6.377 6.093 5.420 0.2643 1.8484 -0.5713 80VAL HG13 1005 6.549 6.121 5.457 -1.7473 -0.2517 1.2599 80VAL CG2 1006 6.464 6.268 5.229 0.2120 0.4379 0.3565 80VAL HG21 1007 6.473 6.304 5.124 0.6860 -0.0182 0.2397 80VAL HG22 1008 6.532 6.323 5.298 -0.9516 3.4338 -0.7110 80VAL HG23 1009 6.363 6.302 5.260 -1.0677 -2.2147 -0.6641 80VAL C 1010 6.633 6.115 5.021 0.6171 0.5255 -0.4847 80VAL O 1011 6.580 6.043 4.940 0.1044 0.1375 -0.2242 81THR N 1012 6.713 6.208 4.978 0.2652 -0.2291 0.2873 81THR HN 1013 6.777 6.258 5.036 0.1115 0.6118 -0.2492 81THR CA 1014 6.729 6.219 4.834 0.4053 0.6949 -0.2863 81THR HA 1015 6.639 6.183 4.787 0.8619 -0.3615 -0.3769 81THR CB 1016 6.765 6.357 4.774 0.3488 0.0700 -0.1063 81THR HB 1017 6.773 6.357 4.663 -0.4045 -0.8781 -0.1708 81THR OG1 1018 6.884 6.407 4.829 -0.0329 -0.3673 0.0167 81THR HG1 1019 6.879 6.411 4.925 -0.6027 0.9022 -0.0453 81THR CG2 1020 6.651 6.450 4.808 1.0470 -0.7277 0.4036 81THR HG21 1021 6.645 6.465 4.918 -0.4796 1.1449 0.1200 81THR HG22 1022 6.560 6.400 4.768 -0.2975 1.1838 0.8995 81THR HG23 1023 6.658 6.550 4.759 -0.1963 -1.2529 -0.9309 81THR C 1024 6.832 6.113 4.782 -0.4638 -0.6592 -0.2407 81THR O 1025 6.843 6.095 4.664 0.3856 0.2965 -0.3677 82LEU N 1026 6.910 6.045 4.874 -0.2254 -0.0891 0.2631 82LEU HN 1027 6.897 6.056 4.972 2.0399 -1.0971 0.7316 82LEU CA 1028 7.012 5.941 4.841 0.3038 0.2259 0.3879 82LEU HA 1029 7.083 5.983 4.772 -0.6031 1.0607 -0.0519 82LEU CB 1030 7.087 5.910 4.971 0.3500 -0.2638 0.1579 82LEU HB1 1031 7.026 5.849 5.041 1.7660 -3.4158 -1.1446 82LEU HB2 1032 7.130 5.999 5.023 -0.6305 -0.4006 1.2361 82LEU CG 1033 7.212 5.820 4.962 -0.1261 -0.0568 -0.0800 82LEU HG 1034 7.165 5.720 4.951 -1.4090 0.5050 0.0769 82LEU CD1 1035 7.300 5.841 4.838 -0.8464 -0.0890 -0.5201 82LEU HD11 1036 7.383 5.770 4.859 -1.3946 -0.4303 0.5924 82LEU HD12 1037 7.337 5.944 4.822 1.6787 -0.8279 0.1187 82LEU HD13 1038 7.247 5.817 4.744 -2.3434 1.0991 -0.0283 82LEU CD2 1039 7.292 5.821 5.090 -0.2323 0.1371 0.6492 82LEU HD21 1040 7.329 5.918 5.130 -1.4101 0.2812 1.4368 82LEU HD22 1041 7.381 5.759 5.068 0.2095 0.4970 1.3935 82LEU HD23 1042 7.238 5.758 5.164 0.0527 -0.3534 0.4457 82LEU C 1043 6.957 5.830 4.753 -0.0952 -0.3398 -0.4911 82LEU O 1044 7.018 5.797 4.653 -0.4438 0.3718 -0.1737 83PRO N 1045 6.837 5.777 4.770 0.1193 -0.8784 -0.1437 83PRO CD 1046 6.773 5.760 4.909 -0.2935 0.2387 0.4474 83PRO HD1 1047 6.731 5.857 4.941 -0.8604 0.4573 -0.8985 83PRO HD2 1048 6.848 5.718 4.980 0.9358 0.4262 -0.6881 83PRO CA 1049 6.763 5.701 4.669 -0.2580 -0.2660 0.3497 83PRO HA 1050 6.797 5.599 4.656 -2.8956 -0.9750 -1.7563 83PRO CB 1051 6.628 5.687 4.737 0.1439 0.5919 -0.4547 83PRO HB1 1052 6.571 5.603 4.693 -0.2267 0.4162 0.3366 83PRO HB2 1053 6.565 5.779 4.737 -0.3784 0.2700 -2.6834 83PRO CG 1054 6.669 5.656 4.882 -0.3003 -0.1722 -0.2570 83PRO HG1 1055 6.592 5.664 4.961 0.3985 1.3525 0.3130 83PRO HG2 1056 6.713 5.554 4.888 0.1497 -0.0649 -1.4987 83PRO C 1057 6.750 5.752 4.525 -0.3864 -0.5162 -0.3239 83PRO O 1058 6.758 5.673 4.431 -0.0162 -0.4763 0.4691 84LEU N 1059 6.728 5.882 4.504 -0.6822 0.3905 0.1442 84LEU HN 1060 6.700 5.939 4.581 -0.3742 2.8439 -1.4410 84LEU CA 1061 6.723 5.943 4.369 0.0936 -0.1136 0.0772 84LEU HA 1062 6.663 5.880 4.306 -1.4007 0.9358 0.3797 84LEU CB 1063 6.654 6.081 4.361 -0.0926 -0.2859 0.4439 84LEU HB1 1064 6.648 6.111 4.254 -4.5224 0.9025 0.8332 84LEU HB2 1065 6.716 6.165 4.397 -0.9323 0.5273 0.0273 84LEU CG 1066 6.507 6.081 4.412 -0.2383 0.7657 -0.4842 84LEU HG 1067 6.461 5.986 4.378 1.6262 -0.6688 0.7950 84LEU CD1 1068 6.497 6.078 4.563 -0.0393 -0.1171 -0.0426 84LEU HD11 1069 6.392 6.052 4.590 0.5193 -1.8760 0.6130 84LEU HD12 1070 6.511 6.179 4.607 0.2670 0.1996 -0.8613 84LEU HD13 1071 6.568 6.015 4.620 0.0219 -0.4646 -0.4957 84LEU CD2 1072 6.425 6.210 4.365 -0.3350 -0.2207 -0.0593 84LEU HD21 1073 6.320 6.204 4.400 0.0301 -1.1391 0.9301 84LEU HD22 1074 6.428 6.217 4.254 -0.8248 1.6710 0.0150 84LEU HD23 1075 6.475 6.293 4.419 -0.8794 -0.1459 0.3378 84LEU C 1076 6.858 5.950 4.314 -0.5457 0.6497 -1.4661 84LEU O 1077 6.887 5.929 4.199 -0.1673 -0.4937 0.0342 85TRP N 1078 6.962 5.975 4.390 0.1243 0.0856 -0.3209 85TRP HN 1079 6.942 6.001 4.484 1.3517 -0.1652 0.0281 85TRP CA 1080 7.100 5.964 4.345 0.1880 0.0478 -0.3186 85TRP HA 1081 7.106 6.031 4.260 1.0888 3.1579 2.0057 85TRP CB 1082 7.202 6.006 4.463 0.5341 0.1519 0.1467 85TRP HB1 1083 7.175 5.949 4.555 -1.2048 -2.0710 -1.6241 85TRP HB2 1084 7.172 6.111 4.481 -1.3486 -0.2667 -0.4189 85TRP CG 1085 7.344 5.983 4.430 -0.9647 -0.0809 -0.1699 85TRP CD1 1086 7.431 5.891 4.480 -0.7460 0.0990 0.0023 85TRP HD1 1087 7.419 5.838 4.574 0.2207 2.5677 1.6155 85TRP NE1 1088 7.553 5.902 4.410 0.2972 -0.8474 -0.9740 85TRP HE1 1089 7.634 5.848 4.408 1.8766 1.3032 0.6452 85TRP CE2 1090 7.552 6.008 4.325 0.6443 -1.4181 -0.4908 85TRP CD2 1091 7.414 6.052 4.320 -0.3988 -0.1207 -0.0939 85TRP CE3 1092 7.376 6.148 4.234 -0.1322 -0.1199 0.4234 85TRP HE3 1093 7.273 6.179 4.227 0.5402 1.8876 -2.5352 85TRP CZ3 1094 7.468 6.197 4.138 0.7873 0.2692 0.3833 85TRP HZ3 1095 7.442 6.273 4.066 -1.1720 -1.0345 -0.3699 85TRP CZ2 1096 7.646 6.068 4.245 -0.3657 -0.6270 0.0576 85TRP HZ2 1097 7.749 6.037 4.250 -0.9032 -2.5283 0.1927 85TRP CH2 1098 7.601 6.167 4.154 -0.5995 -0.5223 -0.1294 85TRP HH2 1099 7.677 6.210 4.091 1.2914 -0.3873 2.1079 85TRP C 1100 7.144 5.814 4.309 -0.0134 -0.7586 -0.1642 85TRP O 1101 7.209 5.782 4.212 -0.2002 0.1275 0.0419 86ALA N 1102 7.099 5.717 4.388 0.5216 0.9141 0.4685 86ALA HN 1103 7.047 5.735 4.472 -0.8738 0.9876 -0.3812 86ALA CA 1104 7.109 5.571 4.353 -0.7088 -0.0507 0.2239 86ALA HA 1105 7.212 5.555 4.325 -0.6868 1.3514 -0.5871 86ALA CB 1106 7.057 5.471 4.462 -0.0508 0.0444 0.3200 86ALA HB1 1107 7.116 5.470 4.556 -0.9243 -1.1480 0.8751 86ALA HB2 1108 7.041 5.368 4.426 0.9214 0.3064 -0.9559 86ALA HB3 1109 6.956 5.500 4.497 -2.0998 -4.0683 -1.5182 86ALA C 1110 7.039 5.543 4.222 0.1779 -0.3398 -0.2521 86ALA O 1111 7.087 5.474 4.137 0.2333 -0.1736 0.6800 87THR N 1112 6.917 5.606 4.205 -0.3634 -0.1516 0.0811 87THR HN 1113 6.882 5.671 4.271 -0.4680 0.1819 -0.2952 87THR CA 1114 6.837 5.582 4.087 -0.2014 0.5250 -0.5359 87THR HA 1115 6.834 5.475 4.076 4.0795 0.2348 -0.3295 87THR CB 1116 6.695 5.630 4.102 -0.6573 -0.3668 -0.8706 87THR HB 1117 6.697 5.740 4.118 0.6246 -0.1919 -2.0529 87THR OG1 1118 6.635 5.561 4.212 0.1520 -0.8572 -0.4927 87THR HG1 1119 6.685 5.575 4.293 -1.6463 -3.7391 1.2839 87THR CG2 1120 6.617 5.589 3.976 0.0710 0.0515 0.2728 87THR HG21 1121 6.512 5.625 3.980 -0.5721 -1.5782 -0.8376 87THR HG22 1122 6.613 5.482 3.947 -3.1237 0.4952 -1.4109 87THR HG23 1123 6.660 5.632 3.883 0.5802 0.0964 0.5290 87THR C 1124 6.896 5.631 3.961 0.1945 0.0355 -0.3841 87THR O 1125 6.916 5.552 3.869 -0.1859 0.2489 0.1295 88TYR N 1126 6.946 5.762 3.962 0.2145 -0.0144 0.6819 88TYR HN 1127 6.933 5.800 4.053 -0.9204 -2.7327 1.7805 88TYR CA 1128 7.018 5.839 3.859 0.2297 -0.1214 -0.7554 88TYR HA 1129 6.961 5.857 3.769 -2.4753 0.3994 0.9446 88TYR CB 1130 7.024 5.979 3.928 0.0023 0.5023 -0.0717 88TYR HB1 1131 7.068 5.976 4.029 -0.7716 -1.9382 0.2606 88TYR HB2 1132 6.923 6.025 3.929 0.5960 1.8237 0.3373 88TYR CG 1133 7.119 6.067 3.851 -0.3048 0.7250 0.7970 88TYR CD1 1134 7.080 6.127 3.729 -0.2326 0.2769 0.4478 88TYR HD1 1135 6.979 6.118 3.692 0.3311 1.7691 -1.6311 88TYR CE1 1136 7.163 6.218 3.664 -0.2436 -0.0481 -0.0472 88TYR HE1 1137 7.128 6.272 3.576 0.4914 -1.6729 -1.3823 88TYR CZ 1138 7.302 6.232 3.706 0.1073 0.4780 -0.5919 88TYR OH 1139 7.387 6.321 3.647 -0.5271 0.0072 0.0360 88TYR HH 1140 7.342 6.357 3.570 0.1534 1.8712 0.4673 88TYR CD2 1141 7.255 6.082 3.893 -0.0704 -0.8397 -0.0238 88TYR HD2 1142 7.281 6.038 3.988 -0.4892 2.0663 1.5636 88TYR CE2 1143 7.345 6.160 3.819 -0.7148 0.2965 -0.8625 88TYR HE2 1144 7.445 6.158 3.860 -1.0856 -0.3861 0.0542 88TYR C 1145 7.147 5.759 3.824 0.3366 -0.0772 0.0284 88TYR O 1146 7.179 5.741 3.706 0.3005 -0.0876 -0.1366 89THR N 1147 7.223 5.712 3.927 -0.0911 0.5891 -0.0583 89THR HN 1148 7.209 5.736 4.023 1.0003 2.9820 -0.4161 89THR CA 1149 7.339 5.627 3.910 -0.2504 0.2097 0.4572 89THR HA 1150 7.405 5.678 3.840 0.3078 -0.3044 0.6027 89THR CB 1151 7.421 5.605 4.045 -0.1646 -0.4821 -0.8930 89THR HB 1152 7.351 5.550 4.112 -0.1200 -1.3835 -1.5661 89THR OG1 1153 7.465 5.726 4.106 0.1013 0.3859 -0.1226 89THR HG1 1154 7.389 5.762 4.154 -0.6416 -2.5408 1.0960 89THR CG2 1155 7.542 5.512 4.020 0.1668 -0.5299 0.2344 89THR HG21 1156 7.502 5.412 3.991 -1.1252 -0.3773 1.3789 89THR HG22 1157 7.603 5.503 4.113 -0.8060 -3.6374 0.7048 89THR HG23 1158 7.615 5.546 3.944 1.5745 -1.5900 1.0543 89THR C 1159 7.315 5.493 3.845 -0.0801 -0.2875 0.4967 89THR O 1160 7.392 5.438 3.766 0.0727 -0.0515 0.1562 90TYR N 1161 7.204 5.426 3.873 0.0310 -0.3131 0.9080 90TYR HN 1162 7.141 5.465 3.940 -0.6905 0.6667 -0.2834 90TYR CA 1163 7.168 5.296 3.813 0.2521 0.5264 0.8182 90TYR HA 1164 7.251 5.227 3.812 0.1928 0.4001 -1.3669 90TYR CB 1165 7.054 5.233 3.906 0.0697 -0.1166 0.1031 90TYR HB1 1166 6.976 5.309 3.929 -0.1579 0.0081 -1.0647 90TYR HB2 1167 7.097 5.210 4.007 -2.4236 1.2529 1.5760 90TYR CG 1168 6.988 5.110 3.856 -0.2630 0.0793 -0.1890 90TYR CD1 1169 6.875 5.111 3.773 -0.4355 0.1733 -0.2441 90TYR HD1 1170 6.821 5.203 3.758 -0.6554 0.7843 3.3905 90TYR CE1 1171 6.844 4.998 3.692 -0.2564 -0.0883 0.5110 90TYR HE1 1172 6.771 5.005 3.612 1.5516 -2.4622 -1.4977 90TYR CZ 1173 6.910 4.875 3.717 -0.5013 0.4335 -0.2550 90TYR OH 1174 6.872 4.763 3.645 0.3907 -0.2578 -0.6883 90TYR HH 1175 6.942 4.697 3.644 -0.2945 -1.0106 -0.0050 90TYR CD2 1176 7.051 4.985 3.878 -0.1238 -0.0242 -0.5916 90TYR HD2 1177 7.137 4.973 3.943 0.0890 3.0182 -0.1896 90TYR CE2 1178 7.008 4.873 3.812 1.1665 0.7851 0.1796 90TYR HE2 1179 7.054 4.779 3.835 -0.0275 -0.2740 -1.4910 90TYR C 1180 7.121 5.303 3.669 -0.1681 0.3016 0.7749 90TYR O 1181 7.138 5.209 3.585 -0.7707 0.2099 -0.8138 91ARG N 1182 7.079 5.421 3.625 0.0453 0.4298 -0.2368 91ARG HN 1183 7.068 5.496 3.690 -0.0803 0.2239 -0.0202 91ARG CA 1184 7.038 5.451 3.491 0.1894 0.2769 0.6462 91ARG HA 1185 6.998 5.364 3.443 0.0057 0.5806 0.2415 91ARG CB 1186 6.921 5.554 3.508 -0.9455 -0.0103 -0.3756 91ARG HB1 1187 6.906 5.610 3.413 4.6989 1.1632 -0.9881 91ARG HB2 1188 6.958 5.640 3.568 -0.7019 0.5923 -1.3515 91ARG CG 1189 6.791 5.507 3.577 -0.2341 0.9523 0.1589 91ARG HG1 1190 6.721 5.591 3.596 -0.0128 0.6559 2.6189 91ARG HG2 1191 6.822 5.468 3.676 -0.5026 -0.3737 -0.2585 91ARG CD 1192 6.723 5.388 3.494 -0.0436 -1.5406 -0.2122 91ARG HD1 1193 6.775 5.290 3.498 0.5220 -1.2104 0.8987 91ARG HD2 1194 6.713 5.419 3.388 -2.0284 -2.2803 -0.2698 91ARG NE 1195 6.583 5.368 3.545 0.2770 -0.0690 0.2757 91ARG HE 1196 6.557 5.287 3.598 2.5337 0.5588 2.5530 91ARG CZ 1197 6.476 5.427 3.494 0.5177 0.1170 -0.1968 91ARG NH1 1198 6.484 5.521 3.404 -0.4681 0.2536 -0.6790 91ARG HH11 1199 6.570 5.567 3.386 -1.2502 1.6199 -1.0344 91ARG HH12 1200 6.401 5.551 3.357 0.8861 2.1368 -2.0174 91ARG NH2 1201 6.354 5.397 3.535 -0.1563 -0.3124 0.4371 91ARG HH21 1202 6.340 5.316 3.592 3.2766 -1.9148 -0.7681 91ARG HH22 1203 6.277 5.456 3.511 -0.4909 -0.1740 1.7494 91ARG C 1204 7.155 5.525 3.420 -0.0548 -0.0332 -0.5442 91ARG O 1205 7.141 5.603 3.321 -0.1634 -0.3488 0.3520 92ASP N 1206 7.277 5.501 3.468 -0.3852 0.8139 -0.1574 92ASP HN 1207 7.289 5.442 3.547 0.3611 1.1304 -0.0313 92ASP CA 1208 7.402 5.552 3.410 0.9370 -0.2467 0.0089 92ASP HA 1209 7.483 5.540 3.480 1.7288 -0.6853 -0.9485 92ASP CB 1210 7.456 5.474 3.287 0.5671 -0.3404 0.6158 92ASP HB1 1211 7.555 5.516 3.259 0.7154 0.0661 1.6962 92ASP HB2 1212 7.388 5.491 3.201 -0.3586 0.6745 1.5167 92ASP CG 1213 7.496 5.328 3.319 -0.0042 0.6309 0.2843 92ASP OD1 1214 7.533 5.290 3.436 -0.2481 0.3103 0.1614 92ASP OD2 1215 7.518 5.254 3.220 -0.3587 0.5334 -0.3304 92ASP C 1216 7.397 5.707 3.388 -0.5160 0.3410 0.0596 92ASP O 1217 7.445 5.761 3.284 -0.0496 -0.5363 0.8269 93TYR N 1218 7.351 5.782 3.488 0.1965 0.2623 -0.3775 93TYR HN 1219 7.304 5.734 3.561 -0.8285 0.0911 -1.1392 93TYR CA 1220 7.359 5.922 3.517 0.1697 0.2108 0.0504 93TYR HA 1221 7.341 5.937 3.623 0.8743 1.6614 -0.0105 93TYR CB 1222 7.500 5.987 3.502 -0.1025 0.4044 -0.3880 93TYR HB1 1223 7.503 6.087 3.551 1.6600 -1.1960 3.0891 93TYR HB2 1224 7.515 6.011 3.395 1.4265 -0.1802 -0.3237 93TYR CG 1225 7.606 5.909 3.578 0.1388 -0.4069 -0.6905 93TYR CD1 1226 7.728 5.892 3.522 0.0359 0.0803 0.0424 93TYR HD1 1227 7.747 5.939 3.426 2.4054 -1.5392 -0.3536 93TYR CE1 1228 7.831 5.823 3.586 -0.0160 0.0756 0.2228 93TYR HE1 1229 7.927 5.825 3.537 -0.1823 2.3074 -0.1391 93TYR CZ 1230 7.811 5.781 3.719 -0.0161 -0.6369 0.0229 93TYR OH 1231 7.925 5.734 3.786 -0.0406 -0.3447 -0.3647 93TYR HH 1232 8.006 5.780 3.763 -0.3771 0.5866 0.2371 93TYR CD2 1233 7.581 5.875 3.713 -0.1371 0.7377 0.4501 93TYR HD2 1234 7.485 5.887 3.761 0.2206 1.1594 1.0790 93TYR CE2 1235 7.680 5.800 3.773 0.4834 0.1158 -0.4445 93TYR HE2 1236 7.667 5.770 3.876 -0.0219 0.2933 -0.4528 93TYR C 1237 7.251 5.993 3.446 -0.4768 0.3586 -0.6668 93TYR O 1238 7.270 6.103 3.388 -0.2135 0.4054 0.1955 94ASP N 1239 7.134 5.929 3.436 0.6504 0.4916 -0.0535 94ASP HN 1240 7.119 5.838 3.473 -1.5968 -0.2520 -2.4827 94ASP CA 1241 7.021 5.979 3.358 0.4961 -0.1806 -0.2183 94ASP HA 1242 7.044 6.076 3.316 -0.9654 -0.5741 -2.0607 94ASP CB 1243 6.999 5.876 3.249 -0.3407 0.1962 0.2169 94ASP HB1 1244 6.950 5.780 3.273 -1.8322 1.0085 0.5882 94ASP HB2 1245 7.098 5.847 3.209 -0.1749 -2.8646 2.5379 94ASP CG 1246 6.911 5.929 3.133 0.5650 -0.1631 0.8354 94ASP OD1 1247 6.898 5.857 3.027 -0.0966 0.5617 0.0104 94ASP OD2 1248 6.857 6.041 3.153 -0.4529 -0.2420 0.4244 94ASP C 1249 6.899 5.996 3.449 -0.2551 0.7713 -0.3662 94ASP O 1250 6.847 5.897 3.506 -0.5814 -0.6786 -0.1043 95TRP N 1251 6.842 6.114 3.464 0.1371 -0.0876 0.1724 95TRP HN 1252 6.890 6.189 3.418 -1.4570 0.1668 -1.1495 95TRP CA 1253 6.734 6.139 3.553 0.5658 -0.2544 0.5227 95TRP HA 1254 6.756 6.087 3.646 -2.2745 0.4824 1.7135 95TRP CB 1255 6.720 6.297 3.564 0.6283 -0.0508 0.0903 95TRP HB1 1256 6.691 6.330 3.462 -1.3178 -0.6845 0.3809 95TRP HB2 1257 6.819 6.343 3.583 1.2197 -0.4494 -1.8032 95TRP CG 1258 6.613 6.350 3.653 0.7586 0.5047 -0.9582 95TRP CD1 1259 6.494 6.412 3.625 0.3611 -0.5543 -0.5404 95TRP HD1 1260 6.467 6.445 3.526 -1.3053 -1.5510 -0.4547 95TRP NE1 1261 6.430 6.443 3.749 0.3236 0.4511 -0.0955 95TRP HE1 1262 6.365 6.511 3.776 1.2379 1.1569 0.4049 95TRP CE2 1263 6.509 6.401 3.851 -0.8566 0.8775 -0.6224 95TRP CD2 1264 6.623 6.343 3.798 0.3004 -0.1665 -0.8295 95TRP CE3 1265 6.718 6.291 3.881 0.3006 0.1356 -0.3485 95TRP HE3 1266 6.808 6.244 3.846 1.0854 2.3559 -1.4715 95TRP CZ3 1267 6.694 6.295 4.021 -0.0487 -0.4946 0.2827 95TRP HZ3 1268 6.775 6.266 4.087 -0.0046 0.8055 0.8384 95TRP CZ2 1269 6.486 6.404 3.990 0.0597 0.0587 -0.4477 95TRP HZ2 1270 6.391 6.434 4.031 0.1676 1.4799 -1.1655 95TRP CH2 1271 6.584 6.365 4.074 0.3086 0.3542 0.1275 95TRP HH2 1272 6.569 6.368 4.181 0.4670 0.0727 0.1584 95TRP C 1273 6.585 6.090 3.506 0.2799 -0.2497 -0.4477 95TRP O 1274 6.558 6.109 3.391 0.0255 -0.2665 0.4530 96PRO N 1275 6.501 6.030 3.593 -0.0949 -0.6907 0.0975 96PRO CD 1276 6.540 5.952 3.718 -0.4415 -0.7911 0.2418 96PRO HD1 1277 6.534 6.025 3.801 0.4258 1.0361 -1.2254 96PRO HD2 1278 6.642 5.914 3.696 0.0611 0.7835 -0.2712 96PRO CA 1279 6.383 5.970 3.537 -0.0514 -0.6033 -0.5278 96PRO HA 1280 6.372 5.970 3.429 0.0211 -1.2681 -0.5382 96PRO CB 1281 6.382 5.830 3.584 -0.2532 -0.4731 -0.0753 96PRO HB1 1282 6.443 5.775 3.508 0.3107 -0.0034 0.0294 96PRO HB2 1283 6.277 5.794 3.587 -0.9833 1.6172 1.9452 96PRO CG 1284 6.456 5.824 3.717 0.2788 -0.0109 -0.5632 96PRO HG1 1285 6.382 5.831 3.800 1.9478 0.5640 0.9378 96PRO HG2 1286 6.523 5.736 3.723 3.4493 2.2327 -1.0007 96PRO C 1287 6.257 6.047 3.588 -0.3161 0.2662 0.6665 96PRO O 1288 6.148 6.022 3.534 -0.4116 0.0845 -0.2241 97PHE N 1289 6.273 6.119 3.696 0.4370 -0.2035 -0.6317 97PHE HN 1290 6.363 6.152 3.722 -0.1732 1.6161 -0.6465 97PHE CA 1291 6.154 6.165 3.769 -0.4446 0.0169 0.3568 97PHE HA 1292 6.082 6.084 3.765 -1.2969 0.8078 -2.3298 97PHE CB 1293 6.198 6.176 3.915 0.3343 0.4375 -0.9054 97PHE HB1 1294 6.115 6.189 3.987 1.2527 -0.6208 0.3958 97PHE HB2 1295 6.275 6.255 3.922 -0.8266 1.8097 -2.6674 97PHE CG 1296 6.254 6.047 3.976 0.0998 0.3552 0.3903 97PHE CD1 1297 6.384 6.045 4.013 -0.0920 0.1438 0.0572 97PHE HD1 1298 6.437 6.139 4.009 -0.6949 0.4978 0.1107 97PHE CE1 1299 6.438 5.930 4.072 0.1562 -0.1898 -0.1288 97PHE HE1 1300 6.542 5.927 4.101 -0.4679 -4.2417 2.5961 97PHE CZ 1301 6.359 5.811 4.089 0.0933 -0.5892 -0.0347 97PHE HZ 1302 6.408 5.722 4.126 0.3068 -0.7325 -0.6547 97PHE CD2 1303 6.181 5.925 3.984 0.5211 -0.8144 -0.0507 97PHE HD2 1304 6.077 5.924 3.956 0.0278 0.0938 1.6409 97PHE CE2 1305 6.228 5.813 4.038 -0.2904 0.3969 0.2914 97PHE HE2 1306 6.169 5.723 4.033 1.1103 -0.5127 -0.3943 97PHE C 1307 6.084 6.294 3.738 -0.3595 0.0201 0.2278 97PHE O 1308 5.986 6.329 3.804 -0.0071 -0.1943 0.4017 98GLY N 1309 6.130 6.365 3.635 0.3746 -0.3333 -0.4727 98GLY HN 1310 6.216 6.337 3.592 -0.1150 -1.5785 -0.6590 98GLY CA 1311 6.070 6.491 3.597 0.2559 0.2510 0.0363 98GLY HA1 1312 5.965 6.492 3.624 -0.2593 -2.2172 -1.5853 98GLY HA2 1313 6.092 6.497 3.492 -0.8614 -0.5309 -0.2554 98GLY C 1314 6.120 6.622 3.667 0.5887 0.5059 0.1348 98GLY O 1315 6.215 6.624 3.749 -0.3063 -0.0390 0.1776 99THR N 1316 6.050 6.733 3.640 0.5911 -0.2510 -0.2613 99THR HN 1317 5.965 6.732 3.588 0.7991 3.0059 -0.8758 99THR CA 1318 6.073 6.872 3.692 0.5762 0.1037 -0.0215 99THR HA 1319 6.179 6.880 3.671 0.3342 -0.5795 -1.6282 99THR CB 1320 6.007 6.978 3.610 1.1273 -0.0184 0.0471 99THR HB 1321 6.011 7.078 3.657 1.0489 -0.3556 0.7821 99THR OG1 1322 5.874 6.939 3.575 0.1769 -0.3102 0.0537 99THR HG1 1323 5.826 6.958 3.656 3.4720 0.1605 2.0953 99THR CG2 1324 6.073 6.976 3.479 -0.3068 0.8202 0.8330 99THR HG21 1325 6.178 7.006 3.501 -0.3478 -0.3406 2.7613 99THR HG22 1326 6.014 7.031 3.403 1.3338 1.4587 -0.0367 99THR HG23 1327 6.075 6.873 3.439 2.0259 0.0862 2.6659 99THR C 1328 6.069 6.895 3.844 -0.0066 0.1500 0.3269 99THR O 1329 6.174 6.930 3.905 -0.0528 0.3857 -0.1458 100PHE N 1330 5.955 6.859 3.902 -0.0465 -0.0968 0.0034 100PHE HN 1331 5.877 6.825 3.850 0.5496 0.3092 -1.2052 100PHE CA 1332 5.918 6.871 4.037 -0.1015 0.3595 0.0003 100PHE HA 1333 5.927 6.973 4.070 -0.2093 0.6149 -0.7271 100PHE CB 1334 5.770 6.844 4.055 -0.7343 0.0093 0.0185 100PHE HB1 1335 5.725 6.769 3.987 0.3488 -1.1698 0.5605 100PHE HB2 1336 5.721 6.943 4.039 0.2462 0.8807 2.0670 100PHE CG 1337 5.743 6.800 4.201 -0.0592 -0.9437 0.0053 100PHE CD1 1338 5.728 6.895 4.302 -0.3234 -0.4712 -0.0198 100PHE HD1 1339 5.715 7.002 4.295 0.3396 -0.3262 0.8828 100PHE CE1 1340 5.703 6.854 4.437 -0.0451 -0.3093 0.5378 100PHE HE1 1341 5.685 6.932 4.509 -0.0343 -0.4719 0.7172 100PHE CZ 1342 5.709 6.720 4.470 -0.3805 0.5180 -0.6783 100PHE HZ 1343 5.700 6.695 4.575 0.1085 0.1791 -0.7141 100PHE CD2 1344 5.744 6.660 4.238 -0.1487 0.5797 -0.8070 100PHE HD2 1345 5.760 6.589 4.158 -0.3543 -0.0509 -0.2911 100PHE CE2 1346 5.725 6.622 4.372 0.2467 -0.0489 -0.3627 100PHE HE2 1347 5.730 6.519 4.404 -0.5463 0.9729 3.5402 100PHE C 1348 6.019 6.795 4.135 -0.0573 -1.0786 -0.5789 100PHE O 1349 6.084 6.847 4.229 -0.0147 0.5578 0.0892 101PHE N 1350 6.037 6.665 4.107 -0.5016 -0.2274 0.1969 101PHE HN 1351 5.991 6.607 4.040 1.3446 -3.3099 1.3355 101PHE CA 1352 6.134 6.583 4.176 0.2465 1.0932 0.4730 101PHE HA 1353 6.107 6.592 4.280 -1.1121 -1.5691 0.4447 101PHE CB 1354 6.118 6.425 4.129 0.1092 -0.0042 0.1090 101PHE HB1 1355 6.211 6.367 4.146 1.1211 1.9036 1.4367 101PHE HB2 1356 6.088 6.434 4.022 0.5214 0.3729 0.0239 101PHE CG 1357 6.014 6.361 4.215 -0.2183 -0.8662 -0.4599 101PHE CD1 1358 5.899 6.308 4.167 0.0977 -0.6971 0.6540 101PHE HD1 1359 5.876 6.306 4.061 -0.4120 1.7049 0.6638 101PHE CE1 1360 5.805 6.262 4.260 0.6157 0.2675 -0.3053 101PHE HE1 1361 5.722 6.201 4.228 1.2872 -0.1035 -1.3581 101PHE CZ 1362 5.831 6.267 4.399 0.1512 -0.6932 0.4556 101PHE HZ 1363 5.766 6.217 4.469 -0.5973 0.3029 0.4822 101PHE CD2 1364 6.042 6.366 4.355 -0.2434 0.0569 0.2993 101PHE HD2 1365 6.131 6.415 4.391 -0.8526 0.9533 0.6194 101PHE CE2 1366 5.953 6.323 4.445 -0.3240 0.5619 0.4418 101PHE HE2 1367 5.968 6.328 4.551 1.7169 2.8404 0.1067 101PHE C 1368 6.279 6.634 4.158 0.3988 0.6125 0.1313 101PHE O 1369 6.352 6.630 4.258 -0.0017 -0.2026 -0.0779 102CYS N 1370 6.325 6.687 4.039 0.4550 -0.4983 -0.5118 102CYS HN 1371 6.278 6.711 3.955 1.0682 1.0498 -0.4516 102CYS CA 1372 6.444 6.762 4.031 -0.1285 -0.0865 -0.4421 102CYS HA 1373 6.517 6.693 4.069 -1.1578 0.2375 2.3360 102CYS CB 1374 6.480 6.797 3.890 -0.3010 -1.0464 0.9724 102CYS HB1 1375 6.390 6.830 3.834 0.8718 -0.1614 -0.4483 102CYS HB2 1376 6.489 6.699 3.838 -0.2411 -0.1018 -0.8967 102CYS SG 1377 6.604 6.925 3.835 0.1620 0.0991 -0.1642 102CYS C 1378 6.452 6.886 4.117 -0.8847 1.1822 0.4905 102CYS O 1379 6.545 6.894 4.201 -0.4848 0.7105 -0.0017 103LYS N 1380 6.352 6.973 4.109 0.0639 0.4002 0.4482 103LYS HN 1381 6.284 6.965 4.037 0.1138 -2.5706 0.6067 103LYS CA 1382 6.335 7.091 4.190 -0.1964 0.5129 -0.0554 103LYS HA 1383 6.428 7.144 4.178 1.3458 -1.8984 0.5069 103LYS CB 1384 6.214 7.177 4.152 1.2040 -0.5711 0.1419 103LYS HB1 1385 6.196 7.254 4.230 -0.3806 0.3554 -1.0979 103LYS HB2 1386 6.126 7.109 4.150 -1.2656 2.4467 -0.0133 103LYS CG 1387 6.217 7.243 4.015 -0.4918 0.0012 -0.5402 103LYS HG1 1388 6.252 7.172 3.937 -1.9013 -2.7772 1.1652 103LYS HG2 1389 6.294 7.323 4.018 -1.4363 0.9629 -1.3674 103LYS CD 1390 6.079 7.297 3.972 0.1377 0.4385 0.0027 103LYS HD1 1391 6.035 7.341 4.064 -2.0875 -0.9978 -0.2973 103LYS HD2 1392 6.010 7.215 3.942 0.5486 -0.0297 0.3247 103LYS CE 1393 6.097 7.405 3.870 0.9569 -0.5213 0.4476 103LYS HE1 1394 6.114 7.350 3.775 -0.1662 -2.8162 1.4684 103LYS HE2 1395 6.176 7.479 3.890 -0.7367 1.5491 -0.1475 103LYS NZ 1396 5.971 7.475 3.847 -0.3975 0.1059 -0.5447 103LYS HZ1 1397 5.896 7.403 3.833 -0.2746 -0.3106 0.7715 103LYS HZ2 1398 5.972 7.531 3.759 -1.0548 0.6002 -0.2434 103LYS HZ3 1399 5.945 7.537 3.925 0.3409 0.9833 -0.9821 103LYS C 1400 6.334 7.065 4.346 0.2231 -0.0522 0.2612 103LYS O 1401 6.405 7.136 4.422 0.0082 0.1185 -0.2358 104LEU N 1402 6.265 6.962 4.389 0.5595 0.2584 -0.3605 104LEU HN 1403 6.206 6.909 4.328 0.1126 1.4477 -1.0093 104LEU CA 1404 6.266 6.907 4.520 0.2282 0.0966 -0.0429 104LEU HA 1405 6.236 6.987 4.586 2.8844 2.4431 -1.4325 104LEU CB 1406 6.170 6.780 4.536 0.5724 0.1452 0.8240 104LEU HB1 1407 6.198 6.705 4.460 1.0590 0.0315 1.1095 104LEU HB2 1408 6.072 6.819 4.503 1.3039 2.0961 0.8475 104LEU CG 1409 6.158 6.714 4.678 0.0140 0.5471 0.8578 104LEU HG 1410 6.255 6.669 4.710 0.3869 -0.3948 -1.4252 104LEU CD1 1411 6.110 6.817 4.779 0.1283 0.4287 0.4440 104LEU HD11 1412 6.087 6.771 4.878 -3.8031 0.9681 -0.0538 104LEU HD12 1413 6.017 6.872 4.750 -0.3730 -1.6045 -2.1211 104LEU HD13 1414 6.188 6.893 4.802 1.6998 -1.1910 0.6623 104LEU CD2 1415 6.055 6.599 4.678 0.3032 -0.9964 -0.0935 104LEU HD21 1416 6.100 6.510 4.628 -0.2266 -0.5168 -1.4579 104LEU HD22 1417 5.959 6.619 4.627 -0.9756 1.4064 2.9259 104LEU HD23 1418 6.031 6.581 4.785 1.2812 0.1607 0.3450 104LEU C 1419 6.399 6.850 4.569 -0.5440 -0.9045 -0.0884 104LEU O 1420 6.442 6.890 4.675 -0.3662 -0.0166 0.1026 105SER N 1421 6.469 6.768 4.488 0.1146 0.2902 -0.5846 105SER HN 1422 6.425 6.733 4.405 0.1995 -1.9104 0.2274 105SER CA 1423 6.601 6.711 4.521 0.0993 0.6035 -0.0415 105SER HA 1424 6.588 6.668 4.619 -1.2686 0.1413 -0.3916 105SER CB 1425 6.642 6.611 4.414 0.1980 -0.3802 0.2931 105SER HB1 1426 6.659 6.671 4.322 1.3077 -1.1652 -0.0431 105SER HB2 1427 6.564 6.533 4.404 1.4953 -1.7813 0.6546 105SER OG 1428 6.765 6.542 4.444 0.1813 -0.6012 -0.6306 105SER HG1 1429 6.840 6.601 4.446 0.4024 -0.8858 -0.2468 105SER C 1430 6.702 6.827 4.534 -0.9353 -0.3203 0.0904 105SER O 1431 6.793 6.816 4.616 0.2014 0.4366 0.1096 106SER N 1432 6.691 6.927 4.445 -0.6501 -0.7526 -0.3243 106SER HN 1433 6.622 6.923 4.373 -1.2085 0.5480 0.1104 106SER CA 1434 6.772 7.049 4.444 -0.5214 0.0890 -0.1865 106SER HA 1435 6.876 7.019 4.450 -0.3017 0.7426 -0.5542 106SER CB 1436 6.752 7.133 4.318 -0.4253 0.4271 0.3905 106SER HB1 1437 6.825 7.218 4.314 1.5393 -1.1439 1.0569 106SER HB2 1438 6.648 7.168 4.307 -1.4438 -1.8288 2.0266 106SER OG 1439 6.772 7.049 4.202 -0.1354 0.3727 -0.0061 106SER HG1 1440 6.697 6.990 4.208 0.7498 -0.6441 1.9960 106SER C 1441 6.750 7.146 4.556 -0.4628 0.4757 0.1773 106SER O 1442 6.839 7.210 4.602 -0.5866 -0.0497 0.0080 107TYR N 1443 6.628 7.157 4.601 -0.1313 0.4318 -1.1122 107TYR HN 1444 6.558 7.100 4.558 0.5807 -0.1899 -1.4584 107TYR CA 1445 6.588 7.236 4.719 0.1311 -0.0081 0.5782 107TYR HA 1446 6.624 7.335 4.696 0.7020 -0.7424 -2.0164 107TYR CB 1447 6.434 7.227 4.741 0.0679 0.2491 -0.2758 107TYR HB1 1448 6.404 7.124 4.771 -0.5598 0.3817 -0.4478 107TYR HB2 1449 6.375 7.261 4.653 -2.2097 0.1731 1.1408 107TYR CG 1450 6.388 7.316 4.842 0.1418 0.6313 -0.4367 107TYR CD1 1451 6.336 7.266 4.968 -0.4493 -0.6565 -0.5169 107TYR HD1 1452 6.311 7.162 4.979 -0.0952 -0.6089 0.9479 107TYR CE1 1453 6.301 7.352 5.072 0.3567 -0.2801 0.2905 107TYR HE1 1454 6.252 7.321 5.164 0.5273 0.7172 0.7322 107TYR CZ 1455 6.331 7.490 5.067 0.2203 0.6411 -0.0214 107TYR OH 1456 6.300 7.574 5.173 0.6799 -0.1941 -0.6230 107TYR HH 1457 6.323 7.663 5.144 2.0860 -0.3130 0.0015 107TYR CD2 1458 6.400 7.459 4.834 -0.1038 0.2471 0.1235 107TYR HD2 1459 6.427 7.501 4.738 1.0064 -1.6485 -0.4497 107TYR CE2 1460 6.383 7.544 4.946 -0.3888 -0.4280 0.3190 107TYR HE2 1461 6.423 7.644 4.952 -2.6041 0.4647 1.2465 107TYR C 1462 6.647 7.172 4.841 0.0966 0.3479 -0.5894 107TYR O 1463 6.703 7.240 4.929 0.2271 -0.3070 0.3968 108LEU N 1464 6.641 7.041 4.848 -0.4316 0.2820 0.3013 108LEU HN 1465 6.583 6.992 4.783 -1.3697 -1.3244 2.2621 108LEU CA 1466 6.688 6.976 4.969 -0.0412 0.0384 -0.5929 108LEU HA 1467 6.650 7.029 5.054 2.5842 0.8462 0.1864 108LEU CB 1468 6.640 6.828 4.959 -0.5246 -1.0173 -0.4067 108LEU HB1 1469 6.688 6.768 5.039 0.7214 -0.7465 -0.9385 108LEU HB2 1470 6.647 6.782 4.858 -0.6162 -0.0990 -0.8419 108LEU CG 1471 6.489 6.815 4.988 0.3796 0.5700 -0.4127 108LEU HG 1472 6.429 6.888 4.929 0.6420 -1.5747 -3.5650 108LEU CD1 1473 6.434 6.676 4.948 -0.2328 0.4245 -0.4542 108LEU HD11 1474 6.495 6.597 4.997 -1.0715 -0.1599 -0.3197 108LEU HD12 1475 6.431 6.670 4.837 0.0606 -2.4125 -0.3836 108LEU HD13 1476 6.329 6.657 4.979 -0.2240 -1.2333 -1.3501 108LEU CD2 1477 6.489 6.846 5.143 1.0311 -0.1438 0.0364 108LEU HD21 1478 6.385 6.828 5.178 0.5622 -0.7406 -1.5758 108LEU HD22 1479 6.511 6.953 5.163 1.6669 -0.2575 -0.0269 108LEU HD23 1480 6.545 6.769 5.199 -0.1504 -0.8436 0.2832 108LEU C 1481 6.834 6.972 4.996 0.7682 0.1595 0.1189 108LEU O 1482 6.885 7.008 5.106 0.3226 -0.2933 -0.0137 109ILE N 1483 6.925 6.940 4.898 0.3437 0.1011 0.2241 109ILE HN 1484 6.891 6.910 4.809 -0.4973 -1.1211 0.9359 109ILE CA 1485 7.064 6.962 4.909 0.3352 0.7318 0.2220 109ILE HA 1486 7.108 6.893 4.980 1.7543 -0.9037 -2.1070 109ILE CB 1487 7.133 6.914 4.784 -0.0341 0.0923 0.0707 109ILE HB 1488 7.101 6.813 4.751 0.5490 -0.9876 2.6092 109ILE CG2 1489 7.107 7.003 4.660 -0.1186 0.1255 0.0696 109ILE HG21 1490 6.998 7.015 4.643 -0.2270 -1.3320 -0.3177 109ILE HG22 1491 7.146 6.952 4.570 0.0460 2.0143 -0.9726 109ILE HG23 1492 7.161 7.100 4.664 0.7231 -0.3560 0.7255 109ILE CG1 1493 7.284 6.901 4.799 -0.3244 -0.3132 0.1063 109ILE HG11 1494 7.304 6.859 4.900 2.7406 -0.3059 -0.4199 109ILE HG12 1495 7.327 7.003 4.798 -0.3064 -0.3057 1.0976 109ILE CD 1496 7.364 6.810 4.701 0.5567 -0.2831 0.3284 109ILE HD1 1497 7.367 6.852 4.598 -2.3926 0.0110 0.2713 109ILE HD2 1498 7.316 6.710 4.707 -1.9191 0.7856 -0.3723 109ILE HD3 1499 7.470 6.801 4.732 0.6474 1.1960 0.4964 109ILE C 1500 7.099 7.099 4.942 -0.4420 -0.8519 -0.1384 109ILE O 1501 7.179 7.126 5.035 0.3226 0.0299 -0.0835 110PHE N 1502 7.049 7.199 4.880 0.7446 -0.1910 -0.1946 110PHE HN 1503 6.987 7.175 4.806 0.7649 -2.1229 0.3617 110PHE CA 1504 7.073 7.340 4.905 -0.1297 0.5742 0.5352 110PHE HA 1505 7.180 7.349 4.915 0.3037 -0.3444 -2.4574 110PHE CB 1506 7.015 7.427 4.786 -0.4577 0.3678 0.6063 110PHE HB1 1507 6.974 7.528 4.810 -2.3374 0.2397 -1.6467 110PHE HB2 1508 6.924 7.383 4.740 0.2271 1.7875 -2.4252 110PHE CG 1509 7.123 7.451 4.686 -0.3384 -0.8330 0.1023 110PHE CD1 1510 7.219 7.546 4.711 0.3390 0.5031 0.3042 110PHE HD1 1511 7.217 7.609 4.798 0.6243 3.1751 -1.4935 110PHE CE1 1512 7.323 7.566 4.618 -0.6413 0.1908 -0.0407 110PHE HE1 1513 7.405 7.634 4.634 2.6960 -3.6840 0.9047 110PHE CZ 1514 7.332 7.489 4.500 -0.7601 -0.8712 0.2902 110PHE HZ 1515 7.417 7.518 4.439 0.6001 0.5665 2.6787 110PHE CD2 1516 7.125 7.381 4.566 0.7134 -0.1794 -0.5325 110PHE HD2 1517 7.051 7.305 4.549 -0.7005 0.8719 0.6809 110PHE CE2 1518 7.227 7.404 4.471 0.5180 -0.2187 0.1111 110PHE HE2 1519 7.233 7.338 4.386 -1.2016 -2.3073 1.4952 110PHE C 1520 7.027 7.387 5.043 0.2658 -0.2838 0.1707 110PHE O 1521 7.094 7.467 5.105 -0.5977 -0.3734 0.6821 111VAL N 1522 6.911 7.336 5.098 -0.0709 -0.4943 0.2283 111VAL HN 1523 6.844 7.282 5.047 -0.9833 0.8853 -0.0631 111VAL CA 1524 6.870 7.368 5.227 -0.2400 0.0122 -0.4923 111VAL HA 1525 6.872 7.476 5.241 -2.0145 -0.0944 1.0197 111VAL CB 1526 6.717 7.341 5.253 0.3938 0.1758 0.3749 111VAL HB 1527 6.678 7.369 5.153 -0.3741 0.4713 0.7553 111VAL CG1 1528 6.693 7.194 5.287 0.0345 0.3775 0.3098 111VAL HG11 1529 6.738 7.130 5.208 1.2409 -3.8532 4.0018 111VAL HG12 1530 6.583 7.178 5.292 0.1638 -0.1968 1.7017 111VAL HG13 1531 6.733 7.181 5.390 0.2439 0.4595 0.2391 111VAL CG2 1532 6.665 7.440 5.360 -0.3371 -0.5601 0.1712 111VAL HG21 1533 6.555 7.452 5.351 -0.1965 -0.2703 -1.3959 111VAL HG22 1534 6.692 7.545 5.335 -1.2317 -0.2215 0.6101 111VAL HG23 1535 6.714 7.415 5.457 2.0009 1.2610 -0.4404 111VAL C 1536 6.961 7.314 5.332 -0.0453 0.2795 -0.2458 111VAL O 1537 6.970 7.372 5.437 -0.5113 -0.2233 -0.2118 112ASN N 1538 7.014 7.195 5.311 0.5215 0.6601 -0.0364 112ASN HN 1539 6.984 7.141 5.233 2.7538 0.2319 -0.6824 112ASN CA 1540 7.117 7.142 5.397 -0.6970 0.7863 -0.1511 112ASN HA 1541 7.089 7.139 5.502 -0.4165 0.1399 -0.0908 112ASN CB 1542 7.140 6.990 5.358 0.2966 -0.6331 0.7752 112ASN HB1 1543 7.135 6.992 5.247 -1.8668 -2.4606 0.7453 112ASN HB2 1544 7.052 6.932 5.392 -0.9460 -0.9061 -2.4902 112ASN CG 1545 7.274 6.934 5.411 -0.0615 0.1016 -0.6381 112ASN OD1 1546 7.374 6.958 5.343 0.0115 0.4697 0.0634 112ASN ND2 1547 7.268 6.860 5.522 0.0985 -0.2730 -0.3866 112ASN HD21 1548 7.179 6.825 5.552 0.4644 -2.0581 -1.2281 112ASN HD22 1549 7.353 6.830 5.567 0.5479 0.5948 -0.6310 112ASN C 1550 7.246 7.221 5.384 -0.3256 0.1851 -0.0696 112ASN O 1551 7.303 7.247 5.487 -0.2856 0.0951 0.0578 113MET N 1552 7.282 7.259 5.265 -0.9444 0.1010 -0.0429 113MET HN 1553 7.232 7.233 5.184 0.8307 -0.7434 -0.9178 113MET CA 1554 7.404 7.341 5.243 0.0420 0.3610 -0.1477 113MET HA 1555 7.483 7.281 5.287 1.7003 2.3395 -0.2762 113MET CB 1556 7.431 7.374 5.095 -0.2554 -0.5167 -0.0301 113MET HB1 1557 7.517 7.443 5.088 -1.1266 0.4923 -1.0022 113MET HB2 1558 7.340 7.414 5.046 0.9809 0.7212 -1.3762 113MET CG 1559 7.487 7.253 5.015 0.1159 0.9811 0.3676 113MET HG1 1560 7.429 7.165 5.047 -1.7797 1.9072 -0.3618 113MET HG2 1561 7.590 7.226 5.047 -0.7220 -1.2657 1.3391 113MET SD 1562 7.447 7.267 4.837 0.1436 0.3014 0.2934 113MET CE 1563 7.560 7.396 4.776 0.3963 -0.6061 -0.0332 113MET HE1 1564 7.550 7.400 4.666 0.5893 1.7672 -0.0209 113MET HE2 1565 7.666 7.381 4.808 0.8950 0.4499 -1.0981 113MET HE3 1566 7.533 7.498 4.812 -0.6621 -0.6131 -0.7617 113MET C 1567 7.411 7.477 5.310 -0.1632 0.3483 0.4279 113MET O 1568 7.505 7.506 5.385 -0.0236 0.1496 0.5723 114TYR N 1569 7.303 7.559 5.305 0.1288 0.2680 -0.1324 114TYR HN 1570 7.219 7.535 5.258 -0.5725 0.4778 0.9782 114TYR CA 1571 7.298 7.670 5.396 0.9815 -0.8696 -0.1459 114TYR HA 1572 7.392 7.720 5.384 -0.3299 1.3183 -2.0578 114TYR CB 1573 7.196 7.779 5.352 -0.2346 -0.1689 0.4597 114TYR HB1 1574 7.214 7.879 5.395 -0.2933 0.6349 -1.2940 114TYR HB2 1575 7.088 7.752 5.356 -0.5509 0.2646 -2.7085 114TYR CG 1576 7.228 7.812 5.202 0.3207 0.6369 -0.0480 114TYR CD1 1577 7.329 7.898 5.178 -0.6875 0.3143 0.2419 114TYR HD1 1578 7.394 7.931 5.257 1.9670 -1.3547 -1.0728 114TYR CE1 1579 7.361 7.928 5.044 -0.2642 -0.4113 0.4175 114TYR HE1 1580 7.449 7.989 5.031 1.0695 -2.0879 1.1386 114TYR CZ 1581 7.262 7.904 4.942 -0.6098 0.0320 -0.7187 114TYR OH 1582 7.281 7.955 4.812 -0.5187 -0.5826 0.3229 114TYR HH 1583 7.200 7.943 4.762 -0.7133 1.4923 0.0634 114TYR CD2 1584 7.134 7.773 5.100 -0.3823 0.0020 -0.0906 114TYR HD2 1585 7.053 7.707 5.125 0.4919 -0.8227 0.6516 114TYR CE2 1586 7.149 7.822 4.974 -0.3953 0.0681 -0.5918 114TYR HE2 1587 7.089 7.791 4.890 1.8383 -0.8846 -1.9371 114TYR C 1588 7.287 7.640 5.542 0.2325 0.4660 -0.4544 114TYR O 1589 7.366 7.688 5.624 -0.2344 -0.4286 0.2688 115ALA N 1590 7.188 7.550 5.583 -0.2860 0.5171 -0.2765 115ALA HN 1591 7.134 7.503 5.513 0.8972 0.6847 -1.3526 115ALA CA 1592 7.148 7.525 5.720 0.2506 -0.4779 0.4693 115ALA HA 1593 7.133 7.622 5.765 0.1912 -0.2302 -0.0757 115ALA CB 1594 7.028 7.434 5.730 1.0097 0.4180 -0.1289 115ALA HB1 1595 7.001 7.417 5.836 0.0781 -1.9578 -0.6712 115ALA HB2 1596 7.038 7.336 5.679 -0.4891 0.1075 0.1116 115ALA HB3 1597 6.940 7.491 5.691 -0.4700 -0.9533 1.0968 115ALA C 1598 7.266 7.459 5.798 -0.3373 -0.2262 -0.4886 115ALA O 1599 7.284 7.494 5.911 0.0369 -0.4627 -0.0547 116SER N 1600 7.344 7.365 5.728 0.0909 0.0520 -0.2014 116SER HN 1601 7.324 7.345 5.633 -3.0459 -1.4910 0.6318 116SER CA 1602 7.446 7.286 5.790 -0.6068 -0.5291 -0.9643 116SER HA 1603 7.412 7.254 5.888 0.3915 0.9197 -0.1045 116SER CB 1604 7.485 7.163 5.696 0.4395 -0.6843 0.0624 116SER HB1 1605 7.529 7.200 5.600 -0.4063 -2.3513 -1.0209 116SER HB2 1606 7.391 7.116 5.660 -0.2589 0.1981 0.6802 116SER OG 1607 7.571 7.074 5.760 0.2835 0.7238 -0.3624 116SER HG1 1608 7.511 7.009 5.796 0.2851 -0.3113 -2.1092 116SER C 1609 7.567 7.374 5.825 0.7649 -0.4275 0.5022 116SER O 1610 7.615 7.381 5.938 0.2367 -0.6907 -0.2404 117VAL N 1611 7.605 7.463 5.729 0.3282 0.1207 -0.4203 117VAL HN 1612 7.559 7.464 5.640 -0.0631 -1.6479 -0.2786 117VAL CA 1613 7.691 7.572 5.752 -0.7898 0.1205 0.3125 117VAL HA 1614 7.783 7.533 5.793 -0.5288 1.8699 1.5244 117VAL CB 1615 7.722 7.641 5.618 -0.0754 -0.0698 0.7248 117VAL HB 1616 7.655 7.594 5.543 0.9366 -5.2235 2.6131 117VAL CG1 1617 7.710 7.791 5.615 0.2981 0.3934 0.1197 117VAL HG11 1618 7.774 7.830 5.696 0.3243 -0.3024 0.4447 117VAL HG12 1619 7.607 7.823 5.637 1.4514 1.7520 4.4410 117VAL HG13 1620 7.744 7.827 5.515 -1.7910 2.9746 0.2612 117VAL CG2 1621 7.878 7.617 5.587 -0.3643 -0.0769 0.4061 117VAL HG21 1622 7.903 7.510 5.601 -1.0190 -0.1593 1.0143 117VAL HG22 1623 7.949 7.672 5.653 0.7759 -2.1597 1.0194 117VAL HG23 1624 7.896 7.641 5.481 1.1110 -0.7829 0.4704 117VAL C 1625 7.655 7.672 5.858 0.8587 0.9118 -0.5250 117VAL O 1626 7.736 7.704 5.946 0.0482 -0.3346 -0.0219 118PHE N 1627 7.525 7.717 5.861 0.1564 -0.1474 0.2604 118PHE HN 1628 7.462 7.697 5.787 0.9661 1.5386 -0.9510 118PHE CA 1629 7.470 7.804 5.970 0.1317 0.1931 -0.2662 118PHE HA 1630 7.532 7.891 5.984 -1.8537 1.6324 0.0175 118PHE CB 1631 7.326 7.874 5.950 0.1445 0.8626 -0.5248 118PHE HB1 1632 7.304 7.942 6.034 1.3568 -0.6932 1.1263 118PHE HB2 1633 7.258 7.786 5.945 3.1683 -1.6006 -1.5292 118PHE CG 1634 7.300 7.945 5.828 0.2756 0.0091 0.0267 118PHE CD1 1635 7.406 7.998 5.752 -1.1162 0.2506 0.2393 118PHE HD1 1636 7.510 7.977 5.772 -1.4995 -0.4068 1.6330 118PHE CE1 1637 7.386 8.064 5.630 0.1626 -0.1224 0.3132 118PHE HE1 1638 7.472 8.112 5.587 -0.4997 -1.4328 -2.7324 118PHE CZ 1639 7.250 8.084 5.588 0.4171 0.5291 -0.5074 118PHE HZ 1640 7.250 8.135 5.492 -0.7943 0.1429 -0.7303 118PHE CD2 1641 7.164 7.967 5.785 -0.4396 -0.4516 0.3455 118PHE HD2 1642 7.076 7.921 5.828 -1.8878 -0.2632 -2.2036 118PHE CE2 1643 7.139 8.044 5.668 0.2922 -0.6851 -0.6077 118PHE HE2 1644 7.038 8.054 5.632 0.0683 0.0737 0.2010 118PHE C 1645 7.484 7.745 6.108 0.7850 0.2148 0.3839 118PHE O 1646 7.526 7.814 6.200 -0.1463 0.3999 0.2054 119CYS N 1647 7.447 7.619 6.121 0.4035 0.2793 0.1153 119CYS HN 1648 7.408 7.570 6.043 0.7671 0.8804 -0.4485 119CYS CA 1649 7.459 7.542 6.243 -0.2666 0.5975 0.6417 119CYS HA 1650 7.420 7.608 6.319 1.5751 1.0805 1.2428 119CYS CB 1651 7.379 7.414 6.230 -0.1830 -0.7940 1.0426 119CYS HB1 1652 7.410 7.347 6.313 -0.1043 0.0276 1.6906 119CYS HB2 1653 7.389 7.359 6.134 -0.3687 1.5404 -0.3906 119CYS SG 1654 7.204 7.457 6.250 -0.1833 -0.3287 0.2078 119CYS HG1 1655 7.156 7.451 6.127 -1.2504 1.1965 0.5214 119CYS C 1656 7.606 7.522 6.284 -0.2724 0.5459 -0.0203 119CYS O 1657 7.638 7.542 6.404 -0.4389 0.1726 0.2463 120LEU N 1658 7.702 7.480 6.201 0.4150 0.0561 -0.2867 120LEU HN 1659 7.665 7.456 6.112 0.6901 -4.0664 0.5121 120LEU CA 1660 7.840 7.467 6.227 -0.0788 -0.0882 0.2818 120LEU HA 1661 7.858 7.395 6.305 -1.6071 -1.5729 -0.6836 120LEU CB 1662 7.914 7.402 6.110 0.2823 0.0035 0.4590 120LEU HB1 1663 8.024 7.405 6.121 0.3180 0.5743 0.0150 120LEU HB2 1664 7.889 7.456 6.016 1.4528 0.5358 0.4362 120LEU CG 1665 7.886 7.251 6.084 -0.0778 -0.5073 0.3389 120LEU HG 1666 7.778 7.238 6.060 -0.5475 0.5676 1.7525 120LEU CD1 1667 7.962 7.189 5.979 -0.8728 0.3792 0.0557 120LEU HD11 1668 7.934 7.082 5.965 -2.0923 0.9523 -2.4204 120LEU HD12 1669 8.068 7.192 6.012 -0.5587 1.6252 -0.9958 120LEU HD13 1670 7.951 7.248 5.886 -1.3188 0.7313 0.3282 120LEU CD2 1671 7.905 7.169 6.214 1.0615 0.2450 -0.0993 120LEU HD21 1672 7.809 7.168 6.271 0.5786 3.3620 -0.7085 120LEU HD22 1673 7.994 7.203 6.270 0.1374 0.8035 1.0884 120LEU HD23 1674 7.917 7.062 6.186 -2.6438 -0.7689 1.4999 120LEU C 1675 7.911 7.597 6.274 0.7336 -0.6361 0.1440 120LEU O 1676 7.993 7.615 6.369 -0.0680 0.2028 0.4383 121THR N 1677 7.874 7.705 6.195 0.7766 -0.0286 -0.5598 121THR HN 1678 7.818 7.685 6.114 0.8921 -2.1312 -0.1717 121THR CA 1679 7.917 7.841 6.223 0.0211 0.5359 -0.5004 121THR HA 1680 8.023 7.822 6.226 -0.1292 -0.2011 0.3740 121THR CB 1681 7.879 7.952 6.121 0.2273 0.3186 0.0161 121THR HB 1682 7.769 7.966 6.133 -0.0711 -0.0836 -1.9489 121THR OG1 1683 7.916 7.906 5.995 0.4911 -0.6311 -0.5935 121THR HG1 1684 7.850 7.838 5.977 0.0470 -0.9086 1.7395 121THR CG2 1685 7.959 8.080 6.144 0.1337 -1.4291 -0.1970 121THR HG21 1686 8.062 8.075 6.103 0.2545 0.0491 -0.1138 121THR HG22 1687 7.936 8.127 6.242 -2.5406 -1.5369 -0.6899 121THR HG23 1688 7.924 8.160 6.075 1.4983 1.3739 2.1549 121THR C 1689 7.868 7.878 6.363 0.2400 -0.3926 -0.2583 121THR O 1690 7.941 7.935 6.443 0.0786 0.0915 0.5722 122GLY N 1691 7.744 7.838 6.398 0.3285 -0.1625 0.3591 122GLY HN 1692 7.690 7.800 6.323 -0.9338 -0.3994 1.3363 122GLY CA 1693 7.679 7.850 6.527 0.2348 -0.1849 -0.0411 122GLY HA1 1694 7.582 7.802 6.520 -1.4204 2.9381 -0.0160 122GLY HA2 1695 7.686 7.951 6.563 -2.1518 -0.1288 0.4417 122GLY C 1696 7.749 7.773 6.638 -0.4239 0.2198 -0.4017 122GLY O 1697 7.762 7.815 6.748 0.5852 -0.2743 0.1433 123LEU N 1698 7.793 7.644 6.618 -0.0647 0.2412 0.4963 123LEU HN 1699 7.766 7.594 6.536 -2.6654 -0.2276 1.5409 123LEU CA 1700 7.868 7.565 6.709 -0.9380 0.4427 0.3966 123LEU HA 1701 7.826 7.562 6.808 0.5398 -0.6640 1.0262 123LEU CB 1702 7.866 7.422 6.664 0.0380 0.2004 -0.5889 123LEU HB1 1703 7.923 7.366 6.741 -0.5832 0.3619 -0.0067 123LEU HB2 1704 7.905 7.403 6.562 -1.1912 1.3626 -1.3142 123LEU CG 1705 7.723 7.365 6.669 0.3715 0.1416 0.5089 123LEU HG 1706 7.650 7.439 6.631 0.7913 0.1977 -0.1963 123LEU CD1 1707 7.707 7.243 6.580 -0.4573 0.1988 0.7609 123LEU HD11 1708 7.773 7.161 6.615 -1.1073 -0.0111 1.4996 123LEU HD12 1709 7.721 7.280 6.475 0.9616 -1.7894 0.1954 123LEU HD13 1710 7.604 7.206 6.596 -0.9324 1.5878 1.0581 123LEU CD2 1711 7.683 7.326 6.814 -0.1225 0.1442 -0.3203 123LEU HD21 1712 7.685 7.409 6.887 -0.2335 0.0650 -0.2264 123LEU HD22 1713 7.729 7.227 6.838 -1.8503 -0.8254 -0.8288 123LEU HD23 1714 7.576 7.298 6.816 0.3723 -2.0614 2.2916 123LEU C 1715 8.010 7.610 6.735 0.4016 -0.5361 -0.2373 123LEU O 1716 8.058 7.609 6.849 -0.4462 -0.2544 0.4136 124SER N 1717 8.082 7.650 6.628 0.4964 0.2148 -0.3829 124SER HN 1718 8.048 7.631 6.536 -3.5236 0.1903 0.9492 124SER CA 1719 8.211 7.722 6.633 -0.5194 0.8187 0.2615 124SER HA 1720 8.284 7.650 6.667 0.2862 0.3434 -2.2490 124SER CB 1721 8.261 7.763 6.493 0.1575 -0.2658 -0.1088 124SER HB1 1722 8.358 7.816 6.503 1.0674 -1.7257 -0.8323 124SER HB2 1723 8.190 7.834 6.447 -0.4329 -2.4377 -2.8048 124SER OG 1724 8.274 7.647 6.410 -0.0442 0.3332 -0.2510 124SER HG1 1725 8.194 7.640 6.358 0.7082 -0.2268 -1.3596 124SER C 1726 8.203 7.843 6.713 -0.5308 -0.5934 -0.2343 124SER O 1727 8.292 7.866 6.800 0.0843 -0.0378 -0.3907 125PHE N 1728 8.100 7.921 6.706 0.0475 -0.7304 0.2028 125PHE HN 1729 8.021 7.901 6.648 -0.3433 -0.8269 0.7679 125PHE CA 1730 8.081 8.044 6.783 -0.2569 0.1969 0.3499 125PHE HA 1731 8.172 8.102 6.775 1.1015 -2.0364 -2.0551 125PHE CB 1732 7.968 8.123 6.716 -0.2239 0.6478 -0.4574 125PHE HB1 1733 7.877 8.061 6.699 0.6167 -1.2831 1.6138 125PHE HB2 1734 8.015 8.154 6.620 1.5350 1.2434 0.5565 125PHE CG 1735 7.929 8.253 6.784 -0.2884 0.1917 -0.7442 125PHE CD1 1736 8.025 8.344 6.819 -0.0283 -0.6302 -0.1957 125PHE HD1 1737 8.127 8.322 6.792 -0.2244 -1.8851 0.0233 125PHE CE1 1738 8.001 8.451 6.897 0.2750 -0.3342 -0.1662 125PHE HE1 1739 8.090 8.504 6.927 0.8396 -1.5976 0.4842 125PHE CZ 1740 7.866 8.479 6.941 0.1697 0.1069 0.3230 125PHE HZ 1741 7.845 8.570 6.995 0.6784 1.0365 -1.0073 125PHE CD2 1742 7.794 8.283 6.824 0.7261 0.0820 -0.5157 125PHE HD2 1743 7.712 8.214 6.808 -1.5765 2.6448 -0.5193 125PHE CE2 1744 7.766 8.390 6.902 -0.1390 0.5220 -0.1290 125PHE HE2 1745 7.669 8.412 6.943 -0.6394 0.1603 -1.0771 125PHE C 1746 8.052 8.021 6.936 -0.1667 0.9157 0.2512 125PHE O 1747 8.104 8.088 7.029 0.0984 0.3676 -0.2236 126ASP N 1748 7.978 7.922 6.979 0.2453 0.3131 -0.0974 126ASP HN 1749 7.927 7.866 6.915 -0.0533 0.4159 0.0505 126ASP CA 1750 7.972 7.872 7.117 -0.2913 -0.5409 -0.7478 126ASP HA 1751 7.937 7.949 7.183 -1.1358 0.5573 -2.3977 126ASP CB 1752 7.880 7.753 7.119 0.7321 -0.3484 0.5272 126ASP HB1 1753 7.921 7.665 7.065 -0.9731 0.4868 -2.3960 126ASP HB2 1754 7.784 7.782 7.071 1.7033 2.8534 0.2561 126ASP CG 1755 7.834 7.714 7.264 -0.1758 -0.5629 -0.2390 126ASP OD1 1756 7.844 7.592 7.298 -0.2061 0.2963 0.0814 126ASP OD2 1757 7.800 7.807 7.337 -0.1485 0.0276 0.2663 126ASP C 1758 8.111 7.817 7.166 -0.7317 -0.5970 0.2885 126ASP O 1759 8.163 7.851 7.274 0.1071 0.3094 0.2192 127ARG N 1760 8.183 7.743 7.084 0.4711 0.1250 0.5570 127ARG HN 1761 8.150 7.708 6.997 -1.6685 -1.5035 1.9327 127ARG CA 1762 8.324 7.710 7.104 0.1918 -0.4101 0.1287 127ARG HA 1763 8.327 7.664 7.202 -1.0525 -0.6265 0.0715 127ARG CB 1764 8.380 7.599 7.010 0.0510 0.6345 -0.4997 127ARG HB1 1765 8.491 7.598 7.014 0.1092 2.2670 -0.6557 127ARG HB2 1766 8.351 7.634 6.909 0.2235 0.4963 -0.5969 127ARG CG 1767 8.335 7.448 7.043 0.4554 0.3323 -0.4905 127ARG HG1 1768 8.393 7.374 6.984 -0.6410 1.2742 -2.9124 127ARG HG2 1769 8.231 7.441 7.005 0.2679 -0.3010 0.1333 127ARG CD 1770 8.335 7.414 7.193 0.3082 0.2071 -0.2771 127ARG HD1 1771 8.425 7.453 7.244 -0.4636 -0.0803 1.3578 127ARG HD2 1772 8.339 7.303 7.194 0.9059 0.2270 -0.0463 127ARG NE 1773 8.208 7.459 7.261 0.4284 -0.0165 -0.5166 127ARG HE 1774 8.127 7.445 7.203 1.8493 -1.7397 -2.2176 127ARG CZ 1775 8.184 7.450 7.391 0.3246 -0.0927 -0.6599 127ARG NH1 1776 8.272 7.417 7.478 0.1418 0.1929 -0.2402 127ARG HH11 1777 8.363 7.391 7.446 -0.5003 -0.8413 -1.3575 127ARG HH12 1778 8.239 7.404 7.572 3.1220 -2.1179 0.6537 127ARG NH2 1779 8.065 7.486 7.437 -0.2074 0.0397 0.2232 127ARG HH21 1780 7.993 7.522 7.377 -0.9152 -1.2554 0.2588 127ARG HH22 1781 8.058 7.494 7.536 2.3791 0.9162 0.4092 127ARG C 1782 8.425 7.832 7.129 0.6097 0.0132 -0.2680 127ARG O 1783 8.501 7.833 7.227 0.0535 0.3497 0.2526 128TYR N 1784 8.420 7.942 7.049 0.1577 0.1403 0.0522 128TYR HN 1785 8.362 7.928 6.969 2.1367 0.4872 -1.4974 128TYR CA 1786 8.489 8.067 7.084 0.2631 0.1215 -0.6599 128TYR HA 1787 8.592 8.044 7.106 0.3701 0.0395 -1.2288 128TYR CB 1788 8.477 8.153 6.960 -0.1539 0.1388 0.4031 128TYR HB1 1789 8.379 8.145 6.908 0.9865 0.5953 -1.9460 128TYR HB2 1790 8.545 8.106 6.887 -0.6946 -1.0835 0.6626 128TYR CG 1791 8.506 8.302 6.989 0.0716 0.2622 -0.1741 128TYR CD1 1792 8.396 8.393 7.005 0.8936 -0.7666 0.4416 128TYR HD1 1793 8.293 8.362 7.009 0.5000 -0.2606 -2.9647 128TYR CE1 1794 8.426 8.532 7.006 0.0050 0.2038 -0.0027 128TYR HE1 1795 8.346 8.605 7.007 1.0325 1.4068 1.8732 128TYR CZ 1796 8.563 8.578 7.002 -0.2660 -0.2679 -0.7068 128TYR OH 1797 8.597 8.713 6.986 -0.0664 -0.3602 -0.6316 128TYR HH 1798 8.684 8.712 6.946 0.5783 -0.7894 0.7298 128TYR CD2 1799 8.637 8.353 6.995 -0.1199 0.0713 0.3212 128TYR HD2 1800 8.721 8.286 6.986 -0.3191 -0.0832 -0.4720 128TYR CE2 1801 8.671 8.490 6.999 0.1253 0.6339 -0.1523 128TYR HE2 1802 8.770 8.531 6.989 0.3923 -0.2857 -1.5675 128TYR C 1803 8.441 8.131 7.220 0.5942 -0.1280 0.2020 128TYR O 1804 8.523 8.170 7.308 -0.3042 0.0508 0.2877 129LEU N 1805 8.308 8.138 7.240 -0.0301 -0.6988 -0.0378 129LEU HN 1806 8.247 8.111 7.166 0.3828 -0.3494 -0.5150 129LEU CA 1807 8.243 8.192 7.363 0.3635 -0.3359 0.4239 129LEU HA 1808 8.274 8.294 7.381 -0.4362 -0.0264 0.1037 129LEU CB 1809 8.086 8.186 7.356 -0.5802 -0.4153 0.9597 129LEU HB1 1810 8.049 8.218 7.456 0.1609 0.9797 0.8130 129LEU HB2 1811 8.061 8.084 7.318 -0.7351 0.1161 -0.4051 129LEU CG 1812 8.029 8.288 7.258 0.2164 1.0204 0.4834 129LEU HG 1813 8.052 8.265 7.152 -2.3524 0.4028 -0.0053 129LEU CD1 1814 7.870 8.281 7.253 -0.1742 -0.9498 -0.6031 129LEU HD11 1815 7.832 8.178 7.234 1.6719 -1.4664 -1.7993 129LEU HD12 1816 7.823 8.335 7.167 -1.8917 -1.8287 -0.2609 129LEU HD13 1817 7.827 8.321 7.347 -0.8865 -1.3796 -0.7364 129LEU CD2 1818 8.080 8.438 7.272 -0.4488 -0.2847 0.3861 129LEU HD21 1819 8.027 8.500 7.196 -0.1281 -1.0878 -0.4949 129LEU HD22 1820 8.187 8.449 7.246 -0.8083 1.1936 -0.5729 129LEU HD23 1821 8.048 8.487 7.367 0.9264 2.8678 -0.6315 129LEU C 1822 8.292 8.125 7.496 0.4527 0.3136 -0.0241 129LEU O 1823 8.331 8.186 7.590 0.6673 -0.1007 -0.4748 130ALA N 1824 8.286 7.992 7.500 -0.2699 0.4492 -0.0761 130ALA HN 1825 8.245 7.937 7.427 -0.0823 0.4320 -0.1680 130ALA CA 1826 8.344 7.910 7.605 -0.1632 -0.2278 -0.4991 130ALA HA 1827 8.294 7.916 7.701 1.0354 -0.4294 0.1594 130ALA CB 1828 8.325 7.765 7.550 -0.0339 -0.1881 -0.0692 130ALA HB1 1829 8.373 7.696 7.623 1.0778 -1.1526 -1.6350 130ALA HB2 1830 8.360 7.756 7.445 1.9907 2.0144 0.3490 130ALA HB3 1831 8.215 7.748 7.560 -0.1731 0.5318 -0.3663 130ALA C 1832 8.495 7.939 7.631 0.4773 0.0537 -0.3988 130ALA O 1833 8.529 7.974 7.743 0.0672 0.9776 0.9357 131ILE N 1834 8.579 7.918 7.526 0.6288 0.3429 0.1083 131ILE HN 1835 8.556 7.886 7.435 1.6866 -0.1675 0.0079 131ILE CA 1836 8.723 7.918 7.542 -0.2855 0.1299 -0.2522 131ILE HA 1837 8.749 7.877 7.639 0.0700 -0.4292 -0.5815 131ILE CB 1838 8.784 7.829 7.433 -0.2783 -0.0287 -0.3911 131ILE HB 1839 8.744 7.860 7.334 0.7957 -3.2845 -2.0087 131ILE CG2 1840 8.931 7.848 7.413 -0.0849 -0.3000 0.1814 131ILE HG21 1841 8.980 7.847 7.512 -1.8117 -2.3081 1.1075 131ILE HG22 1842 8.951 7.950 7.373 1.4018 -0.0693 1.4241 131ILE HG23 1843 8.965 7.770 7.341 0.5857 -1.4635 1.7018 131ILE CG1 1844 8.733 7.680 7.460 0.3403 -0.4718 -0.4914 131ILE HG11 1845 8.622 7.675 7.474 0.3296 -2.0454 -0.8835 131ILE HG12 1846 8.780 7.647 7.555 1.0441 2.0417 0.0975 131ILE CD 1847 8.759 7.579 7.354 0.3062 0.3079 -0.3571 131ILE HD1 1848 8.704 7.620 7.266 -0.3416 -0.1045 -0.1476 131ILE HD2 1849 8.717 7.479 7.379 0.7401 0.1201 -0.3656 131ILE HD3 1850 8.866 7.576 7.326 -0.1501 3.7022 -3.2865 131ILE C 1851 8.786 8.056 7.554 0.7851 -0.5491 0.7183 131ILE O 1852 8.886 8.076 7.619 0.3542 -0.2660 0.5884 132VAL N 1853 8.729 8.159 7.484 0.6970 0.0897 0.0584 132VAL HN 1854 8.655 8.132 7.424 1.1761 -1.0670 -0.0329 132VAL CA 1855 8.790 8.290 7.466 -0.1670 0.2902 0.3004 132VAL HA 1856 8.889 8.294 7.508 -0.1242 -1.0881 0.3964 132VAL CB 1857 8.822 8.318 7.318 0.4001 -0.3785 0.2636 132VAL HB 1858 8.728 8.348 7.267 0.8680 -0.0766 -0.4394 132VAL CG1 1859 8.903 8.456 7.298 0.2725 0.3267 -0.4725 132VAL HG11 1860 8.840 8.544 7.324 0.0458 0.5881 -1.8022 132VAL HG12 1861 8.931 8.470 7.191 -2.1174 1.5765 -1.0104 132VAL HG13 1862 8.994 8.461 7.361 -0.5678 1.0169 0.7411 132VAL CG2 1863 8.887 8.200 7.246 -0.2049 0.1031 -0.6135 132VAL HG21 1864 8.976 8.175 7.307 0.3584 -0.8447 -1.7963 132VAL HG22 1865 8.928 8.230 7.147 -3.4025 0.7989 -1.8732 132VAL HG23 1866 8.826 8.111 7.223 1.8405 -1.1692 -1.3532 132VAL C 1867 8.716 8.407 7.534 -0.2132 -0.0494 -0.0806 132VAL O 1868 8.779 8.504 7.578 0.1531 -0.0694 0.3189 133ARG N 1869 8.582 8.399 7.552 -0.3404 0.2717 -0.1715 133ARG HN 1870 8.533 8.328 7.504 -0.8396 0.5809 -0.1213 133ARG CA 1871 8.506 8.514 7.592 -0.1257 0.2485 -0.8678 133ARG HA 1872 8.571 8.595 7.623 0.5554 -0.5090 -0.2620 133ARG CB 1873 8.420 8.561 7.474 -0.2970 -0.1990 -0.4261 133ARG HB1 1874 8.338 8.633 7.493 0.1534 0.2984 -0.3438 133ARG HB2 1875 8.377 8.468 7.430 -0.0187 0.1150 -1.3850 133ARG CG 1876 8.503 8.614 7.353 -0.3543 -0.5151 0.3909 133ARG HG1 1877 8.425 8.641 7.279 1.5761 1.9381 -0.9026 133ARG HG2 1878 8.569 8.533 7.316 1.6922 1.6165 -0.9014 133ARG CD 1879 8.587 8.738 7.381 0.7856 -1.0406 0.1566 133ARG HD1 1880 8.653 8.723 7.469 -0.4549 -1.1834 1.0893 133ARG HD2 1881 8.516 8.820 7.407 0.5005 -0.7450 -1.4352 133ARG NE 1882 8.657 8.783 7.252 -0.6362 -0.3118 -0.0401 133ARG HE 1883 8.662 8.733 7.165 1.2745 -0.0327 -0.1269 133ARG CZ 1884 8.729 8.894 7.256 -0.3804 -0.0906 -0.1797 133ARG NH1 1885 8.749 8.979 7.351 -0.1798 -0.2167 -0.1769 133ARG HH11 1886 8.695 8.989 7.435 3.1293 1.7829 1.9660 133ARG HH12 1887 8.795 9.061 7.319 -1.5184 0.6135 -0.0601 133ARG NH2 1888 8.811 8.908 7.152 0.7885 -0.6836 -1.1417 133ARG HH21 1889 8.797 8.853 7.069 -0.6241 -3.3392 0.7137 133ARG HH22 1890 8.862 8.991 7.129 -1.2707 0.7422 -0.8597 133ARG C 1891 8.425 8.488 7.721 -0.5716 -0.2331 0.2796 133ARG O 1892 8.304 8.504 7.710 0.3326 -0.2245 -0.1510 134PRO N 1893 8.465 8.457 7.840 -1.0091 -0.8638 -0.4113 134PRO CD 1894 8.609 8.473 7.887 0.1218 -0.2062 -0.3019 134PRO HD1 1895 8.623 8.573 7.935 1.4179 -0.4733 -0.0879 134PRO HD2 1896 8.675 8.458 7.799 -0.3228 1.9422 -1.0606 134PRO CA 1897 8.384 8.394 7.941 0.0881 -0.8695 0.2377 134PRO HA 1898 8.317 8.322 7.897 0.8131 -0.9042 -0.8528 134PRO CB 1899 8.483 8.357 8.053 -0.0223 -0.0290 0.2418 134PRO HB1 1900 8.456 8.265 8.108 -0.3501 1.1317 2.1027 134PRO HB2 1901 8.502 8.435 8.130 -1.8440 1.4146 -0.6814 134PRO CG 1902 8.622 8.353 7.985 0.6628 -0.4979 0.4801 134PRO HG1 1903 8.706 8.367 8.056 0.1844 0.5684 0.8540 134PRO HG2 1904 8.635 8.257 7.930 -2.6207 -2.5864 2.9530 134PRO C 1905 8.284 8.498 8.000 0.2831 -0.5266 -0.5261 134PRO O 1906 8.163 8.466 8.001 -0.1086 -0.1863 -0.0630 135VAL N 1907 8.326 8.620 8.039 -0.0225 0.4778 -0.3902 135VAL HN 1908 8.423 8.626 8.060 -0.0909 -2.1998 1.2475 135VAL CA 1909 8.238 8.726 8.083 0.1468 0.1926 0.5699 135VAL HA 1910 8.181 8.685 8.164 -0.0081 0.1261 0.4282 135VAL CB 1911 8.325 8.846 8.127 0.9380 0.3653 -0.4115 135VAL HB 1912 8.377 8.887 8.037 0.7767 1.3818 -0.0620 135VAL CG1 1913 8.233 8.959 8.177 -0.1498 -0.1851 0.1439 135VAL HG11 1914 8.164 8.915 8.252 -0.9768 0.1892 -0.3785 135VAL HG12 1915 8.157 8.999 8.107 0.0818 1.6239 0.8679 135VAL HG13 1916 8.278 9.049 8.226 0.6125 -1.1713 1.3193 135VAL CG2 1917 8.426 8.809 8.234 0.1166 -0.6519 0.4122 135VAL HG21 1918 8.382 8.763 8.326 -0.3752 3.3929 2.4275 135VAL HG22 1919 8.479 8.898 8.272 0.7970 -0.8042 -0.1586 135VAL HG23 1920 8.510 8.746 8.197 -0.3320 -1.0534 0.0710 135VAL C 1921 8.132 8.751 7.973 0.8287 -0.1111 -0.1222 135VAL O 1922 8.013 8.773 7.999 0.2648 -0.0999 -0.4409 136ALA N 1923 8.174 8.761 7.848 -0.2528 -0.5543 0.4118 136ALA HN 1924 8.272 8.753 7.827 -0.1966 -1.3830 0.9222 136ALA CA 1925 8.089 8.809 7.742 0.6161 0.5764 -0.4453 136ALA HA 1926 8.035 8.895 7.779 -1.5926 -1.2880 0.9483 136ALA CB 1927 8.178 8.846 7.630 -0.1111 -0.0783 -0.1736 136ALA HB1 1928 8.125 8.893 7.545 -0.3907 -0.2728 -0.1089 136ALA HB2 1929 8.228 8.758 7.584 2.5956 1.3016 -0.0689 136ALA HB3 1930 8.250 8.917 7.675 -1.4799 0.2021 1.6792 136ALA C 1931 7.978 8.711 7.695 0.0293 -0.4614 0.7129 136ALA O 1932 7.871 8.752 7.657 0.1018 0.6646 -0.6918 137ASN N 1933 8.010 8.584 7.700 0.0279 -0.4632 -0.1234 137ASN HN 1934 8.104 8.561 7.726 0.8216 0.8293 -1.7073 137ASN CA 1935 7.921 8.471 7.678 -0.3063 0.0783 -0.1798 137ASN HA 1936 7.878 8.475 7.579 -1.7744 -1.4211 0.3489 137ASN CB 1937 8.004 8.337 7.696 0.9143 -0.0535 0.2456 137ASN HB1 1938 8.041 8.338 7.801 -1.8274 -1.7761 1.3538 137ASN HB2 1939 8.091 8.316 7.630 0.0233 -1.3526 -0.5653 137ASN CG 1940 7.923 8.212 7.687 0.2029 0.5729 -0.5545 137ASN OD1 1941 7.814 8.200 7.625 0.6539 0.2441 -0.6152 137ASN ND2 1942 7.973 8.103 7.745 -0.3275 -0.3427 0.1030 137ASN HD21 1943 7.947 8.010 7.718 1.5280 -0.8199 -0.2231 137ASN HD22 1944 8.045 8.119 7.813 -1.3175 -0.5412 1.2335 137ASN C 1945 7.795 8.471 7.765 -0.4428 -0.1380 -0.4735 137ASN O 1946 7.682 8.449 7.724 0.4905 0.0336 0.4702 138ALA N 1947 7.814 8.503 7.897 0.6779 0.1293 0.5301 138ALA HN 1948 7.906 8.525 7.927 0.2017 -0.1353 2.2996 138ALA CA 1949 7.703 8.504 7.987 0.6387 -0.1404 0.0669 138ALA HA 1950 7.661 8.404 7.985 -0.6515 0.3508 0.9429 138ALA CB 1951 7.758 8.528 8.126 0.1694 -0.6877 0.2307 138ALA HB1 1952 7.798 8.630 8.145 1.5437 -1.1476 -0.0778 138ALA HB2 1953 7.836 8.456 8.157 -0.2562 -1.0101 0.5746 138ALA HB3 1954 7.676 8.517 8.200 -0.3332 1.1262 -0.0020 138ALA C 1955 7.596 8.609 7.967 0.3184 -0.9682 0.2484 138ALA O 1956 7.479 8.579 7.952 0.3071 -0.0316 0.1804 139ARG N 1957 7.644 8.738 7.946 0.0759 -0.3020 -0.2308 139ARG HN 1958 7.739 8.751 7.970 -0.4947 0.3708 1.8486 139ARG CA 1959 7.576 8.858 7.899 -0.4143 -0.5124 -0.5421 139ARG HA 1960 7.496 8.886 7.967 -0.8237 -0.1079 -1.1866 139ARG CB 1961 7.673 8.981 7.895 -0.2353 -0.0638 0.0791 139ARG HB1 1962 7.624 9.073 7.859 -0.8179 -0.6046 -0.5347 139ARG HB2 1963 7.753 8.957 7.822 -1.3944 -0.6426 -1.0475 139ARG CG 1964 7.746 9.007 8.027 0.2427 0.1403 -0.5023 139ARG HG1 1965 7.782 8.908 8.062 -1.5240 -1.3915 -2.7594 139ARG HG2 1966 7.679 9.051 8.105 -1.6257 -0.8284 -1.4952 139ARG CD 1967 7.861 9.108 8.014 0.4661 0.2714 -0.3190 139ARG HD1 1968 7.819 9.207 7.984 -2.8466 -0.7168 0.6712 139ARG HD2 1969 7.937 9.087 7.936 0.8834 2.4284 -0.5683 139ARG NE 1970 7.924 9.116 8.154 -0.1476 -0.3821 0.3980 139ARG HE 1971 7.928 9.032 8.207 -0.6976 -0.5598 0.1646 139ARG CZ 1972 7.988 9.220 8.211 -0.8149 -0.2405 -0.5369 139ARG NH1 1973 8.027 9.329 8.142 -0.1866 0.6843 0.0017 139ARG HH11 1974 8.032 9.332 8.042 1.3738 1.1718 0.0656 139ARG HH12 1975 8.079 9.398 8.192 -0.3316 0.5695 0.3150 139ARG NH2 1976 8.032 9.215 8.338 -0.3790 0.9956 0.5081 139ARG HH21 1977 7.984 9.150 8.398 -0.6952 0.8947 0.1488 139ARG HH22 1978 8.070 9.302 8.368 -0.2508 0.9564 0.4595 139ARG C 1979 7.502 8.838 7.770 -0.2615 0.2419 0.3706 139ARG O 1980 7.392 8.891 7.754 0.5145 0.1401 -0.6985 140LEU N 1981 7.563 8.773 7.662 -0.1401 -0.3685 0.1440 140LEU HN 1982 7.657 8.740 7.668 -0.2185 -0.8590 -1.0158 140LEU CA 1983 7.501 8.753 7.534 0.4832 -0.6130 0.4114 140LEU HA 1984 7.475 8.851 7.497 0.4576 -1.0792 -0.8636 140LEU CB 1985 7.592 8.672 7.443 -0.2035 0.2320 -0.3248 140LEU HB1 1986 7.599 8.574 7.495 1.3226 1.7202 2.4532 140LEU HB2 1987 7.687 8.730 7.443 -0.1006 0.0680 0.5843 140LEU CG 1988 7.552 8.641 7.294 -0.4288 -0.0649 0.3083 140LEU HG 1989 7.442 8.624 7.297 -0.3889 -0.1981 1.2463 140LEU CD1 1990 7.589 8.771 7.217 -0.5194 -0.1761 -0.2241 140LEU HD11 1991 7.698 8.794 7.224 -1.0316 2.0774 1.8330 140LEU HD12 1992 7.541 8.860 7.263 0.8484 -0.2821 1.5173 140LEU HD13 1993 7.569 8.757 7.109 1.1363 -2.5851 -0.2972 140LEU CD2 1994 7.635 8.527 7.229 0.1145 0.0324 0.6840 140LEU HD21 1995 7.588 8.522 7.128 1.9755 0.8545 -0.2670 140LEU HD22 1996 7.615 8.427 7.273 -1.6495 -1.0127 -2.1576 140LEU HD23 1997 7.744 8.548 7.221 0.2252 -0.3667 1.1176 140LEU C 1998 7.366 8.678 7.546 -0.1783 -0.1680 -0.1861 140LEU O 1999 7.260 8.725 7.496 0.2452 -0.1161 -0.0599 141ARG N 2000 7.352 8.566 7.621 -0.4162 0.1423 0.5452 141ARG HN 2001 7.435 8.538 7.669 -0.2703 -1.3541 -0.4988 141ARG CA 2002 7.232 8.487 7.640 0.5541 -0.3185 -0.0141 141ARG HA 2003 7.198 8.460 7.541 0.2389 2.8260 -0.8941 141ARG CB 2004 7.258 8.376 7.748 -0.1636 0.4756 0.0779 141ARG HB1 2005 7.172 8.307 7.759 -0.4800 0.7172 -0.7962 141ARG HB2 2006 7.266 8.419 7.850 0.5223 -2.4434 1.3617 141ARG CG 2007 7.388 8.294 7.723 1.1958 -0.0549 -0.0010 141ARG HG1 2008 7.407 8.219 7.803 2.1019 -0.0434 -0.1986 141ARG HG2 2009 7.478 8.358 7.727 2.1569 -1.2856 -1.1703 141ARG CD 2010 7.391 8.218 7.589 -0.0283 -0.5374 0.0043 141ARG HD1 2011 7.351 8.286 7.510 0.5380 1.2267 1.1733 141ARG HD2 2012 7.325 8.133 7.613 -1.2279 0.7581 1.5222 141ARG NE 2013 7.531 8.172 7.552 0.7883 0.0656 -0.8892 141ARG HE 2014 7.609 8.229 7.578 1.0754 -0.9089 0.4780 141ARG CZ 2015 7.554 8.067 7.477 0.3745 0.4824 0.2452 141ARG NH1 2016 7.462 7.998 7.415 -0.5447 -0.3673 -0.2477 141ARG HH11 2017 7.485 7.907 7.378 0.7806 -0.0328 -0.3102 141ARG HH12 2018 7.367 8.028 7.421 -0.2459 0.7197 -0.7476 141ARG NH2 2019 7.678 8.023 7.464 -0.4016 -0.1309 0.7356 141ARG HH21 2020 7.738 8.059 7.535 1.2838 -0.5165 -0.4462 141ARG HH22 2021 7.693 7.933 7.424 -2.1464 0.1456 -0.6701 141ARG C 2022 7.108 8.562 7.691 0.6868 0.0653 -0.0126 141ARG O 2023 6.991 8.528 7.673 0.4677 0.2790 0.1406 142LEU N 2024 7.132 8.675 7.765 -0.1661 0.0974 0.2467 142LEU HN 2025 7.220 8.720 7.775 -0.4201 1.2481 -1.9392 142LEU CA 2026 7.021 8.751 7.825 0.6296 -0.9199 -0.0924 142LEU HA 2027 6.945 8.679 7.852 -1.4882 1.6110 1.1305 142LEU CB 2028 7.065 8.820 7.951 -0.0289 0.2893 -0.4721 142LEU HB1 2029 6.994 8.895 7.993 -1.0833 -0.7959 -0.2445 142LEU HB2 2030 7.158 8.876 7.926 0.2833 -0.6241 -1.4234 142LEU CG 2031 7.097 8.715 8.059 0.7337 -0.1185 0.3714 142LEU HG 2032 7.138 8.618 8.021 -2.6010 -0.6109 -2.5312 142LEU CD1 2033 7.190 8.770 8.161 0.1902 0.5961 0.4187 142LEU HD11 2034 7.168 8.868 8.208 0.1423 -0.2881 2.3731 142LEU HD12 2035 7.289 8.771 8.110 -1.3378 -0.9074 -2.8187 142LEU HD13 2036 7.211 8.692 8.238 1.9868 -0.0635 -0.6581 142LEU CD2 2037 6.969 8.671 8.134 -0.3091 -0.2952 -0.3992 142LEU HD21 2038 6.905 8.616 8.062 3.3796 -3.5899 -1.4786 142LEU HD22 2039 6.922 8.762 8.179 2.5530 1.9163 -1.5349 142LEU HD23 2040 6.985 8.592 8.210 -0.2007 -0.2664 -0.3924 142LEU C 2041 6.962 8.857 7.739 0.7030 0.2931 0.3128 142LEU O 2042 6.850 8.899 7.763 0.3647 -0.1890 0.3234 143ARG N 2043 7.032 8.899 7.634 -0.2245 0.5475 -0.0641 143ARG HN 2044 7.129 8.874 7.634 -0.5336 -0.8629 -1.7204 143ARG CA 2045 6.987 8.996 7.540 -0.3041 0.1116 -0.4969 143ARG HA 2046 6.896 9.044 7.573 0.6498 1.0293 0.8985 143ARG CB 2047 7.091 9.115 7.520 0.5484 0.1523 0.5529 143ARG HB1 2048 7.103 9.178 7.611 -0.8795 0.5363 0.4972 143ARG HB2 2049 7.052 9.183 7.441 0.0546 0.6260 1.1970 143ARG CG 2050 7.227 9.085 7.465 -0.5223 0.6008 -0.2392 143ARG HG1 2051 7.212 9.018 7.377 0.4583 -2.7138 1.9327 143ARG HG2 2052 7.282 9.038 7.549 0.1253 4.0384 1.4436 143ARG CD 2053 7.297 9.215 7.425 -0.8177 -0.0348 -0.3044 143ARG HD1 2054 7.305 9.276 7.518 -1.3950 -1.0600 0.4339 143ARG HD2 2055 7.242 9.271 7.346 -2.1425 -0.5472 0.2255 143ARG NE 2056 7.431 9.173 7.373 -0.5298 0.4797 0.1333 143ARG HE 2057 7.426 9.118 7.289 -0.9901 1.8125 -0.7478 143ARG CZ 2058 7.543 9.166 7.433 -0.1557 0.2978 0.7860 143ARG NH1 2059 7.561 9.211 7.557 0.2680 -0.5147 0.5012 143ARG HH11 2060 7.479 9.235 7.609 2.4629 0.8411 3.6488 143ARG HH12 2061 7.652 9.201 7.598 1.1191 -2.2779 -1.6016 143ARG NH2 2062 7.647 9.106 7.370 -0.2699 0.9124 -0.0072 143ARG HH21 2063 7.617 9.072 7.281 1.1343 1.7909 -0.8506 143ARG HH22 2064 7.712 9.061 7.430 -1.2316 0.1445 0.4905 143ARG C 2065 6.951 8.932 7.407 -0.5579 0.0471 0.5985 143ARG O 2066 6.865 8.974 7.333 0.1679 -0.2491 0.2217 144VAL N 2067 7.020 8.822 7.378 0.4245 0.3030 -0.2530 144VAL HN 2068 7.082 8.778 7.442 -0.9869 0.1812 1.0968 144VAL CA 2069 7.008 8.761 7.245 0.3304 1.0085 0.7937 144VAL HA 2070 6.944 8.818 7.179 -1.0824 0.8617 1.9977 144VAL CB 2071 7.132 8.762 7.160 0.3310 0.5021 0.3766 144VAL HB 2072 7.218 8.750 7.230 -0.6679 -1.4819 1.3614 144VAL CG1 2073 7.140 8.648 7.053 0.1728 -0.2539 -0.0355 144VAL HG11 2074 7.144 8.549 7.102 1.4391 0.1065 0.6269 144VAL HG12 2075 7.237 8.661 7.000 -0.0766 -1.0912 -0.7241 144VAL HG13 2076 7.048 8.662 6.993 -0.2806 1.6599 1.0186 144VAL CG2 2077 7.137 8.902 7.089 0.1594 0.7275 0.2108 144VAL HG21 2078 7.142 8.983 7.165 1.2831 -1.3143 2.4732 144VAL HG22 2079 7.049 8.900 7.022 -0.0089 1.4185 0.4069 144VAL HG23 2080 7.236 8.903 7.038 -0.5390 1.8244 -1.1683 144VAL C 2081 6.948 8.617 7.261 0.5652 -0.4506 -0.1673 144VAL O 2082 6.992 8.538 7.339 -0.1058 -0.1749 -0.1102 145SER N 2083 6.851 8.583 7.178 0.3844 0.4834 -0.0891 145SER HN 2084 6.832 8.647 7.104 3.6692 -0.3367 -1.8626 145SER CA 2085 6.777 8.459 7.170 -0.7566 0.3002 -0.4466 145SER HA 2086 6.804 8.401 7.257 -0.9030 0.7700 -0.0867 145SER CB 2087 6.618 8.479 7.162 -0.1212 0.0044 -0.3754 145SER HB1 2088 6.608 8.554 7.081 -0.5673 1.2713 0.8224 145SER HB2 2089 6.576 8.514 7.259 0.7191 -0.2128 0.0829 145SER OG 2090 6.534 8.369 7.133 -0.0842 -0.1997 1.0650 145SER HG1 2091 6.466 8.368 7.201 -0.8291 -3.1541 0.3937 145SER C 2092 6.820 8.370 7.062 0.4060 0.8792 0.4194 145SER O 2093 6.821 8.408 6.948 -0.5635 0.6425 0.7882 146GLY N 2094 6.872 8.245 7.099 -0.3910 -0.4413 0.1864 146GLY HN 2095 6.895 8.237 7.195 0.6549 0.2139 0.0002 146GLY CA 2096 6.897 8.126 7.027 0.0602 0.2956 -0.0895 146GLY HA1 2097 6.913 8.043 7.095 -1.0625 0.5347 0.4960 146GLY HA2 2098 6.981 8.139 6.960 -0.7588 -1.3884 -1.5405 146GLY C 2099 6.778 8.084 6.945 -0.9267 0.5259 0.0268 146GLY O 2100 6.795 8.059 6.826 0.1472 -0.6962 -0.5705 147ALA N 2101 6.660 8.075 7.005 0.9344 -0.5209 0.4515 147ALA HN 2102 6.648 8.089 7.103 -2.7608 -1.0190 0.2110 147ALA CA 2103 6.535 8.043 6.942 0.2661 0.0528 -0.1138 147ALA HA 2104 6.532 7.943 6.900 -1.8072 0.2548 -0.5314 147ALA CB 2105 6.417 8.044 7.055 -0.4634 -0.4845 0.2621 147ALA HB1 2106 6.440 7.960 7.125 -0.1519 1.2371 2.3463 147ALA HB2 2107 6.312 8.026 7.025 -0.7052 0.6818 0.3417 147ALA HB3 2108 6.421 8.142 7.109 2.4783 -0.1791 -0.3698 147ALA C 2109 6.494 8.137 6.827 -0.2236 -0.2308 -0.4047 147ALA O 2110 6.460 8.091 6.721 0.7100 0.3397 -0.5904 148VAL N 2111 6.506 8.271 6.848 -0.1626 0.2793 -0.3146 148VAL HN 2112 6.524 8.295 6.943 -1.0710 2.6497 -0.6705 148VAL CA 2113 6.487 8.371 6.748 0.5972 -0.6233 0.2311 148VAL HA 2114 6.389 8.352 6.707 -0.2195 1.7614 0.9126 148VAL CB 2115 6.474 8.509 6.809 0.9260 -0.5088 0.2467 148VAL HB 2116 6.557 8.531 6.879 0.0621 -1.3007 1.5709 148VAL CG1 2117 6.488 8.637 6.724 -0.6262 -0.6692 0.1144 148VAL HG11 2118 6.590 8.659 6.688 -1.3151 0.5296 -1.2097 148VAL HG12 2119 6.449 8.721 6.785 1.4626 0.4692 -0.0431 148VAL HG13 2120 6.425 8.628 6.633 -1.8811 0.3330 0.8364 148VAL CG2 2121 6.339 8.516 6.879 -0.1668 -0.4039 -0.0362 148VAL HG21 2122 6.303 8.425 6.932 -3.8543 -0.0843 -1.7095 148VAL HG22 2123 6.261 8.537 6.803 -2.3388 1.8763 2.6340 148VAL HG23 2124 6.332 8.606 6.943 -3.5813 0.3345 -1.2271 148VAL C 2125 6.584 8.360 6.630 0.0079 -0.2209 0.1448 148VAL O 2126 6.548 8.363 6.514 0.0531 -0.0993 0.3069 149ALA N 2127 6.716 8.336 6.660 1.0398 -0.3715 -0.3425 149ALA HN 2128 6.741 8.330 6.757 0.3198 0.2679 -0.1140 149ALA CA 2129 6.819 8.325 6.567 -0.6930 1.4156 0.3462 149ALA HA 2130 6.811 8.399 6.489 0.5415 0.9594 -0.2502 149ALA CB 2131 6.958 8.323 6.633 -0.5781 -0.0855 0.0410 149ALA HB1 2132 6.981 8.235 6.696 0.2484 -0.7585 -1.1584 149ALA HB2 2133 6.958 8.420 6.686 -0.1954 0.8337 -1.5598 149ALA HB3 2134 7.045 8.322 6.564 -1.2939 1.1386 -0.9428 149ALA C 2135 6.795 8.198 6.482 -0.3412 0.4829 -0.2083 149ALA O 2136 6.799 8.194 6.363 0.1648 0.1751 0.0294 150THR N 2137 6.753 8.089 6.551 0.0783 0.1438 0.4325 150THR HN 2138 6.738 8.102 6.649 -1.0491 -1.2948 0.4805 150THR CA 2139 6.715 7.965 6.482 -0.4488 -0.0684 -1.0325 150THR HA 2140 6.797 7.928 6.421 1.6860 -0.5234 1.8689 150THR CB 2141 6.694 7.841 6.575 0.2640 -0.5734 0.4016 150THR HB 2142 6.594 7.850 6.623 0.6833 0.4953 1.1164 150THR OG1 2143 6.795 7.824 6.670 0.3354 0.6301 -0.6814 150THR HG1 2144 6.788 7.896 6.732 -2.9314 -1.3398 1.5325 150THR CG2 2145 6.687 7.713 6.496 -0.1398 -0.0029 0.3371 150THR HG21 2146 6.684 7.627 6.566 -2.3606 -0.5321 -0.3260 150THR HG22 2147 6.779 7.709 6.435 0.6100 2.6393 1.1201 150THR HG23 2148 6.597 7.699 6.433 -0.1623 -1.9718 0.7542 150THR C 2149 6.595 7.976 6.389 0.4358 0.2752 -0.0446 150THR O 2150 6.590 7.919 6.284 0.8263 -0.0311 -0.0436 151ALA N 2151 6.492 8.051 6.418 -0.1308 0.1581 0.4553 151ALA HN 2152 6.487 8.110 6.499 -0.2868 1.5215 -0.5090 151ALA CA 2153 6.386 8.086 6.322 -0.2819 -0.0540 -0.1937 151ALA HA 2154 6.334 7.998 6.287 -2.1436 0.2602 1.5327 151ALA CB 2155 6.284 8.171 6.405 -0.4490 -1.0073 -0.4677 151ALA HB1 2156 6.184 8.181 6.357 0.0168 0.8944 -1.0994 151ALA HB2 2157 6.324 8.273 6.418 0.5649 -1.3842 -0.5756 151ALA HB3 2158 6.274 8.136 6.510 -1.2483 1.0144 0.1794 151ALA C 2159 6.434 8.163 6.199 -0.2750 0.3468 0.2835 151ALA O 2160 6.395 8.133 6.085 -0.5909 -0.2620 0.3006 152VAL N 2161 6.528 8.263 6.221 -0.1371 0.4832 0.2885 152VAL HN 2162 6.547 8.278 6.317 -1.2228 -1.7457 0.9124 152VAL CA 2163 6.590 8.344 6.121 0.2100 -0.7312 0.0044 152VAL HA 2164 6.515 8.383 6.054 0.5039 0.2991 0.2468 152VAL CB 2165 6.666 8.466 6.183 0.1190 0.5584 -0.4805 152VAL HB 2166 6.733 8.438 6.267 -0.3782 -2.5197 -0.9932 152VAL CG1 2167 6.756 8.544 6.077 -0.6971 0.4966 0.4855 152VAL HG11 2168 6.840 8.482 6.039 -1.6785 -0.6988 0.2081 152VAL HG12 2169 6.787 8.643 6.119 -0.6368 0.9737 -0.6465 152VAL HG13 2170 6.695 8.565 5.987 0.7104 -2.7159 -1.3739 152VAL CG2 2171 6.554 8.567 6.231 -0.6153 0.0494 0.3662 152VAL HG21 2172 6.504 8.544 6.327 3.3390 -1.7350 2.2195 152VAL HG22 2173 6.476 8.560 6.153 -0.7747 1.6132 0.3490 152VAL HG23 2174 6.594 8.671 6.227 -1.8300 0.4860 -1.4855 152VAL C 2175 6.684 8.266 6.032 -0.0735 -0.4512 0.3748 152VAL O 2176 6.687 8.279 5.912 -0.3606 0.5774 -0.2058 153LEU N 2177 6.756 8.174 6.092 0.4369 -0.3532 -0.4609 153LEU HN 2178 6.754 8.170 6.192 1.3506 1.6185 -0.3122 153LEU CA 2179 6.836 8.073 6.030 -0.5211 0.4691 0.7507 153LEU HA 2180 6.922 8.118 5.982 1.7629 -1.5688 2.6737 153LEU CB 2181 6.910 7.983 6.142 0.0201 0.2547 0.3832 153LEU HB1 2182 6.832 7.923 6.193 0.2098 -0.5983 -0.3098 153LEU HB2 2183 6.953 8.056 6.213 0.5156 -0.2956 0.6477 153LEU CG 2184 7.011 7.877 6.094 0.6880 -0.1484 0.5798 153LEU HG 2185 7.091 7.928 6.036 1.8868 -3.7811 -1.2713 153LEU CD1 2186 7.080 7.824 6.220 0.0521 -0.5784 0.2998 153LEU HD11 2187 7.182 7.783 6.200 -0.2218 -1.6271 0.9944 153LEU HD12 2188 7.018 7.746 6.268 -1.3869 0.5313 0.3285 153LEU HD13 2189 7.095 7.899 6.301 -0.6716 -1.3084 1.1283 153LEU CD2 2190 6.969 7.746 6.022 0.1679 -0.2741 0.1636 153LEU HD21 2191 6.889 7.695 6.080 0.1931 0.4521 0.8413 153LEU HD22 2192 7.054 7.676 6.011 -0.1184 -0.6873 0.5550 153LEU HD23 2193 6.925 7.772 5.923 -0.4876 3.3829 1.2718 153LEU C 2194 6.754 7.989 5.924 -0.4251 -0.9117 -0.7164 153LEU O 2195 6.781 8.000 5.806 -0.3046 0.1098 0.4095 154TRP N 2196 6.655 7.917 5.969 -0.2966 0.4630 -0.1972 154TRP HN 2197 6.654 7.896 6.067 3.5604 1.1429 0.1363 154TRP CA 2198 6.569 7.835 5.885 -0.1430 -0.5460 -0.0739 154TRP HA 2199 6.628 7.774 5.818 0.8898 -0.1969 0.4973 154TRP CB 2200 6.474 7.731 5.966 -0.4280 0.2727 0.5582 154TRP HB1 2201 6.391 7.681 5.913 0.3037 1.1246 -1.4783 154TRP HB2 2202 6.438 7.794 6.050 -0.2991 0.6073 0.3654 154TRP CG 2203 6.559 7.627 6.024 -1.0296 -0.6775 -0.1226 154TRP CD1 2204 6.604 7.605 6.149 -0.0609 -0.8374 0.8829 154TRP HD1 2205 6.577 7.677 6.224 0.6481 -1.0003 1.3015 154TRP NE1 2206 6.673 7.483 6.164 0.0984 0.6221 0.0195 154TRP HE1 2207 6.711 7.442 6.245 -0.4770 0.9235 0.4505 154TRP CE2 2208 6.674 7.428 6.036 -0.3862 0.6614 -0.1244 154TRP CD2 2209 6.611 7.517 5.946 0.0545 -0.3214 0.3686 154TRP CE3 2210 6.603 7.481 5.811 0.3171 -0.0188 1.0461 154TRP HE3 2211 6.561 7.555 5.744 0.0909 -0.1500 1.0433 154TRP CZ3 2212 6.649 7.364 5.764 -0.3398 -0.0787 0.7368 154TRP HZ3 2213 6.639 7.344 5.659 1.2467 2.7448 -0.0671 154TRP CZ2 2214 6.730 7.311 5.989 0.5828 0.8215 0.1811 154TRP HZ2 2215 6.782 7.243 6.055 0.0874 -1.5071 -1.6811 154TRP CH2 2216 6.717 7.282 5.851 -0.0224 0.0649 0.2414 154TRP HH2 2217 6.757 7.189 5.812 2.3424 0.4984 1.4376 154TRP C 2218 6.487 7.912 5.784 0.4496 0.8508 0.2063 154TRP O 2219 6.464 7.861 5.676 0.0425 0.0526 -0.5487 155VAL N 2220 6.446 8.036 5.815 -0.7776 0.3674 -0.6755 155VAL HN 2221 6.444 8.080 5.904 0.8342 -2.2835 0.7665 155VAL CA 2222 6.376 8.118 5.713 0.3670 -0.2282 0.1067 155VAL HA 2223 6.300 8.054 5.670 2.1397 -0.7662 -2.4359 155VAL CB 2224 6.308 8.228 5.792 -0.3731 -0.3821 0.2149 155VAL HB 2225 6.378 8.279 5.862 -1.6474 0.8271 0.6575 155VAL CG1 2226 6.248 8.332 5.691 0.7858 -0.1577 -0.3165 155VAL HG11 2227 6.326 8.392 5.640 1.4016 -1.2901 -0.7671 155VAL HG12 2228 6.180 8.398 5.748 -1.1603 -1.1546 -1.3821 155VAL HG13 2229 6.188 8.274 5.618 1.4797 0.9026 -1.7805 155VAL CG2 2230 6.195 8.176 5.876 0.0192 0.4100 0.1399 155VAL HG21 2231 6.112 8.137 5.813 -0.7215 -0.4879 1.6208 155VAL HG22 2232 6.153 8.253 5.945 0.4442 0.2190 0.6175 155VAL HG23 2233 6.223 8.084 5.931 -2.6676 -1.4973 -1.4506 155VAL C 2234 6.466 8.170 5.599 -0.0633 -0.0963 -0.3415 155VAL O 2235 6.434 8.158 5.483 0.3621 -0.0290 -0.3515 156LEU N 2236 6.588 8.222 5.633 -0.1917 0.5076 0.0868 156LEU HN 2237 6.622 8.227 5.727 -0.5763 -2.0423 0.4245 156LEU CA 2238 6.699 8.254 5.547 -0.0695 -0.4197 -0.0452 156LEU HA 2239 6.665 8.318 5.467 0.6744 0.4500 0.3171 156LEU CB 2240 6.805 8.329 5.624 -0.7265 0.0434 -0.0885 156LEU HB1 2241 6.819 8.264 5.713 0.8755 2.6287 1.6961 156LEU HB2 2242 6.766 8.428 5.654 3.7489 1.3628 2.2627 156LEU CG 2243 6.948 8.346 5.556 0.3926 -0.0190 -0.4594 156LEU HG 2244 6.980 8.250 5.510 -2.4824 0.1371 -3.1151 156LEU CD1 2245 6.960 8.449 5.440 0.1284 0.1083 -0.0191 156LEU HD11 2246 6.869 8.452 5.376 0.7738 -2.6075 -1.2192 156LEU HD12 2247 7.043 8.416 5.374 -0.6737 0.4959 -1.2666 156LEU HD13 2248 6.983 8.553 5.471 -0.7775 -0.4357 2.7803 156LEU CD2 2249 7.052 8.388 5.663 -0.5381 -0.2474 -0.7068 156LEU HD21 2250 7.149 8.416 5.616 1.4901 -3.1820 1.3677 156LEU HD22 2251 7.066 8.299 5.727 -2.1802 1.3317 2.0534 156LEU HD23 2252 7.012 8.474 5.721 -0.9093 -0.0232 -1.2825 156LEU C 2253 6.751 8.137 5.469 -0.6340 -0.1193 -0.6919 156LEU O 2254 6.778 8.156 5.349 -0.5091 0.1345 -0.3461 157ALA N 2255 6.779 8.017 5.532 -0.4483 -0.2879 0.1510 157ALA HN 2256 6.773 8.007 5.631 -1.7810 -0.8816 0.0327 157ALA CA 2257 6.846 7.902 5.471 0.2005 -0.8181 0.3052 157ALA HA 2258 6.932 7.934 5.415 1.0813 0.4411 2.2491 157ALA CB 2259 6.872 7.804 5.575 -0.0879 0.1765 -0.0395 157ALA HB1 2260 6.786 7.775 5.640 1.1695 0.1696 1.6840 157ALA HB2 2261 6.946 7.844 5.648 1.5679 -2.6152 -0.0175 157ALA HB3 2262 6.919 7.714 5.531 -0.5522 -0.3069 0.4264 157ALA C 2263 6.746 7.842 5.369 -0.3147 -0.1345 -0.5645 157ALA O 2264 6.781 7.792 5.263 -0.2262 0.2133 -0.1194 158ALA N 2265 6.610 7.852 5.398 0.3395 0.0051 -0.1673 158ALA HN 2266 6.579 7.877 5.490 2.3567 -2.0877 1.2103 158ALA CA 2267 6.496 7.822 5.310 -0.0828 -0.3349 0.7467 158ALA HA 2268 6.522 7.726 5.267 -1.2315 -0.8038 1.0648 158ALA CB 2269 6.364 7.798 5.395 -0.2352 0.1508 -1.0239 158ALA HB1 2270 6.360 7.881 5.469 1.4270 0.2615 -1.0271 158ALA HB2 2271 6.378 7.701 5.448 0.3583 1.0698 0.5821 158ALA HB3 2272 6.268 7.793 5.339 -1.4486 2.3457 0.7082 158ALA C 2273 6.478 7.923 5.195 -0.9920 0.8283 -0.3486 158ALA O 2274 6.469 7.875 5.084 -0.3143 -0.1634 0.0173 159LEU N 2275 6.475 8.053 5.229 0.1193 -0.4366 0.3219 159LEU HN 2276 6.464 8.073 5.326 -0.2462 -4.0183 1.1635 159LEU CA 2277 6.463 8.159 5.129 0.3002 0.0568 -0.3408 159LEU HA 2278 6.369 8.147 5.078 0.6299 -1.0965 -0.7206 159LEU CB 2279 6.465 8.298 5.200 -0.1295 0.3182 0.7195 159LEU HB1 2280 6.558 8.306 5.260 1.2210 -1.8322 -0.9627 159LEU HB2 2281 6.370 8.298 5.259 -1.6036 -0.1826 -1.5173 159LEU CG 2282 6.458 8.427 5.115 0.6109 0.0151 0.0035 159LEU HG 2283 6.551 8.435 5.054 1.5288 0.2636 1.4002 159LEU CD1 2284 6.340 8.427 5.017 0.3179 0.0504 -0.0602 159LEU HD11 2285 6.245 8.395 5.065 -0.4671 -2.8800 -3.2059 159LEU HD12 2286 6.355 8.362 4.929 -0.1628 0.7641 -0.6832 159LEU HD13 2287 6.321 8.533 4.988 -0.3392 -0.3581 -1.1897 159LEU CD2 2288 6.454 8.552 5.197 0.0838 -0.3479 0.8820 159LEU HD21 2289 6.554 8.576 5.239 -0.5264 1.7984 1.2305 159LEU HD22 2290 6.385 8.554 5.284 -0.6439 0.9507 0.3007 159LEU HD23 2291 6.442 8.650 5.146 0.7372 0.2546 1.8486 159LEU C 2292 6.574 8.152 5.020 0.2597 -0.2800 0.4710 159LEU O 2293 6.542 8.173 4.905 -1.2318 0.2426 -0.4333 160LEU N 2294 6.697 8.121 5.055 -1.2245 -0.1543 0.1361 160LEU HN 2295 6.714 8.093 5.149 2.4964 1.6611 0.1748 160LEU CA 2296 6.813 8.110 4.963 -0.1981 -0.3085 -1.1885 160LEU HA 2297 6.823 8.199 4.903 2.5151 1.1363 1.1774 160LEU CB 2298 6.936 8.090 5.058 0.2079 0.1049 -0.0829 160LEU HB1 2299 7.019 8.049 4.996 -0.9208 0.2389 -1.7316 160LEU HB2 2300 6.896 8.023 5.137 -0.0158 -0.3334 -0.5624 160LEU CG 2301 6.990 8.224 5.124 -0.8659 -0.3921 0.0248 160LEU HG 2302 6.909 8.270 5.185 -0.7404 -1.4295 1.0184 160LEU CD1 2303 7.107 8.181 5.216 -0.0455 0.1094 -0.1960 160LEU HD11 2304 7.157 8.269 5.260 0.1034 -1.0958 2.1993 160LEU HD12 2305 7.183 8.126 5.156 -0.7077 -0.1985 -0.7752 160LEU HD13 2306 7.082 8.106 5.294 -0.3926 0.0064 -0.4043 160LEU CD2 2307 7.039 8.327 5.024 -0.1616 -0.1238 0.5545 160LEU HD21 2308 7.091 8.418 5.061 -3.1964 3.0426 -2.2482 160LEU HD22 2309 6.951 8.365 4.968 0.2055 2.1908 1.4534 160LEU HD23 2310 7.113 8.286 4.953 0.5636 0.3967 0.9931 160LEU C 2311 6.796 7.997 4.865 -0.4544 -0.9790 -0.0205 160LEU O 2312 6.843 8.009 4.755 0.4657 -0.8044 0.5839 161ALA N 2313 6.736 7.886 4.905 0.2274 -0.0469 1.0367 161ALA HN 2314 6.709 7.875 5.001 -2.4946 1.4957 0.5386 161ALA CA 2315 6.698 7.776 4.821 0.5286 -0.0395 -0.9279 161ALA HA 2316 6.786 7.760 4.760 1.5419 -0.1138 0.4984 161ALA CB 2317 6.697 7.654 4.919 -0.2170 0.7847 0.1125 161ALA HB1 2318 6.628 7.678 5.003 -1.0925 0.5787 -0.5324 161ALA HB2 2319 6.790 7.618 4.968 -1.1643 -0.4431 1.0781 161ALA HB3 2320 6.661 7.564 4.864 2.0021 -0.5269 0.6661 161ALA C 2321 6.582 7.802 4.726 -0.2224 -0.0803 -0.1729 161ALA O 2322 6.569 7.732 4.626 -0.6864 0.3070 0.2860 162MET N 2323 6.491 7.908 4.752 0.1520 -0.5666 0.5398 162MET HN 2324 6.496 7.968 4.832 0.2428 -1.9876 1.6584 162MET CA 2325 6.373 7.932 4.676 -0.6670 -0.2894 0.3256 162MET HA 2326 6.308 7.846 4.669 1.0259 -1.6662 0.9445 162MET CB 2327 6.279 8.028 4.746 0.7103 0.6553 -0.3589 162MET HB1 2328 6.206 8.070 4.674 0.1020 -0.7668 -0.6193 162MET HB2 2329 6.337 8.111 4.790 1.1825 0.4380 -0.5692 162MET CG 2330 6.201 7.965 4.860 -0.3462 0.3864 0.0051 162MET HG1 2331 6.158 8.052 4.914 -1.2794 3.3677 -4.8337 162MET HG2 2332 6.268 7.909 4.928 -1.6836 -1.3769 -0.0662 162MET SD 2333 6.067 7.858 4.803 0.3484 0.2677 0.3537 162MET CE 2334 6.039 7.823 4.981 0.0076 0.3137 0.8509 162MET HE1 2335 5.957 7.750 4.999 -1.3266 1.4488 -0.3300 162MET HE2 2336 6.002 7.920 5.022 0.3842 0.5671 0.6012 162MET HE3 2337 6.134 7.791 5.028 1.8264 1.7159 -1.6173 162MET C 2338 6.392 7.959 4.528 0.3279 0.3294 -0.2957 162MET O 2339 6.330 7.893 4.445 -0.5569 0.0254 0.7125 163PRO N 2340 6.491 8.039 4.481 0.1515 -0.1520 -0.9639 163PRO CD 2341 6.573 8.146 4.554 0.0990 -0.1872 -0.3001 163PRO HD1 2342 6.617 8.112 4.650 -0.7146 0.0213 0.1564 163PRO HD2 2343 6.508 8.235 4.571 0.8287 -0.0633 2.2188 163PRO CA 2344 6.515 8.051 4.336 0.8273 -0.5167 -0.1008 163PRO HA 2345 6.418 8.061 4.287 0.1167 -1.0640 1.1492 163PRO CB 2346 6.603 8.176 4.324 -0.2856 -0.2470 -0.9086 163PRO HB1 2347 6.534 8.262 4.311 -1.5730 -1.1676 -0.4689 163PRO HB2 2348 6.671 8.165 4.237 1.9554 1.2477 0.5457 163PRO CG 2349 6.683 8.193 4.454 -0.4467 -0.5435 0.2617 163PRO HG1 2350 6.775 8.134 4.472 0.4806 0.7943 0.0829 163PRO HG2 2351 6.705 8.301 4.468 -2.0353 -0.0585 -0.6887 163PRO C 2352 6.577 7.924 4.280 -0.7084 0.5887 0.8236 163PRO O 2353 6.549 7.897 4.162 0.0810 0.0687 -0.2957 164VAL N 2354 6.663 7.840 4.348 0.0475 -0.2415 -0.2319 164VAL HN 2355 6.704 7.861 4.437 -0.5131 -1.2023 0.2740 164VAL CA 2356 6.704 7.703 4.304 -0.0902 0.3902 0.5487 164VAL HA 2357 6.746 7.705 4.204 0.1237 -1.7481 0.5521 164VAL CB 2358 6.806 7.633 4.395 0.3727 -0.1138 0.6875 164VAL HB 2359 6.751 7.601 4.486 0.2547 0.1223 0.7016 164VAL CG1 2360 6.879 7.511 4.333 0.5572 0.1079 -0.4857 164VAL HG11 2361 6.803 7.443 4.288 0.1118 0.6030 -0.4884 164VAL HG12 2362 6.923 7.456 4.419 1.3287 2.9021 1.0129 164VAL HG13 2363 6.939 7.541 4.244 -1.7663 2.0225 -1.5304 164VAL CG2 2364 6.924 7.727 4.434 0.6403 0.0822 0.2934 164VAL HG21 2365 6.957 7.784 4.344 -0.8359 2.1273 0.9735 164VAL HG22 2366 7.015 7.672 4.465 0.8667 -0.0067 -0.5052 164VAL HG23 2367 6.894 7.796 4.516 -0.6821 1.0991 -0.9704 164VAL C 2368 6.584 7.616 4.286 0.5348 0.7978 0.1430 164VAL O 2369 6.566 7.550 4.189 -0.5729 0.1867 -0.2333 165MET N 2370 6.486 7.610 4.382 0.1454 -0.6360 -0.1479 165MET HN 2371 6.494 7.655 4.471 -1.5806 0.4096 -0.4713 165MET CA 2372 6.357 7.548 4.365 0.6271 -0.5230 0.1821 165MET HA 2373 6.374 7.441 4.360 -1.1007 -0.7854 -1.0127 165MET CB 2374 6.267 7.584 4.490 0.3744 0.6763 0.0652 165MET HB1 2375 6.212 7.680 4.482 -0.6606 0.0789 -0.1654 165MET HB2 2376 6.333 7.594 4.579 0.8774 0.3372 -0.2644 165MET CG 2377 6.162 7.477 4.530 -1.0207 -0.0154 -0.4270 165MET HG1 2378 6.226 7.387 4.546 -1.0050 -0.2895 -1.9398 165MET HG2 2379 6.123 7.461 4.428 -1.5311 2.5580 -0.7091 165MET SD 2380 6.043 7.524 4.664 -0.0447 -0.1089 -0.1873 165MET CE 2381 5.932 7.622 4.560 -0.3131 0.0379 0.6732 165MET HE1 2382 5.994 7.681 4.489 0.1499 -1.7897 -0.5045 165MET HE2 2383 5.879 7.703 4.616 -1.1716 1.3932 -1.9446 165MET HE3 2384 5.867 7.563 4.493 -1.0421 0.9437 0.5572 165MET C 2385 6.279 7.594 4.243 0.2381 0.4244 -0.2365 165MET O 2386 6.228 7.513 4.165 -0.1128 -0.4542 -0.2293 166VAL N 2387 6.269 7.726 4.216 -0.4515 0.1946 -0.3463 166VAL HN 2388 6.315 7.792 4.275 0.3913 -1.3036 0.7679 166VAL CA 2389 6.186 7.790 4.105 0.4877 0.2080 0.3741 166VAL HA 2390 6.093 7.736 4.096 0.3173 -0.2151 3.5126 166VAL CB 2391 6.135 7.926 4.139 0.0590 0.1252 0.5840 166VAL HB 2392 6.219 7.992 4.169 -1.2089 2.6925 -1.0758 166VAL CG1 2393 6.048 7.984 4.022 0.1618 0.9128 -0.5982 166VAL HG11 2394 6.011 8.083 4.057 1.7054 1.1918 0.3454 166VAL HG12 2395 5.963 7.921 3.988 0.9967 -0.8587 0.4618 166VAL HG13 2396 6.106 8.012 3.932 -1.0575 -1.6790 -2.2885 166VAL CG2 2397 6.034 7.925 4.257 0.0934 -0.4851 0.4522 166VAL HG21 2398 6.014 8.028 4.294 1.0426 -0.8884 2.1969 166VAL HG22 2399 6.071 7.873 4.347 0.8051 -1.8186 -0.5755 166VAL HG23 2400 5.936 7.889 4.220 -2.0092 3.1805 1.9592 166VAL C 2401 6.253 7.771 3.965 0.2219 -0.4509 -0.6376 166VAL O 2402 6.189 7.745 3.868 -0.3573 -0.0699 -0.5132 167LEU N 2403 6.387 7.777 3.961 0.0761 0.5767 -0.1929 167LEU HN 2404 6.437 7.782 4.046 -0.4680 1.8296 0.0875 167LEU CA 2405 6.463 7.793 3.839 0.3046 -0.3818 -0.3747 167LEU HA 2406 6.394 7.808 3.757 -1.8216 -0.4592 1.2932 167LEU CB 2407 6.550 7.921 3.838 -0.7597 -0.2049 0.0439 167LEU HB1 2408 6.605 7.922 3.742 -3.0426 1.4703 -1.3572 167LEU HB2 2409 6.624 7.917 3.921 -0.2276 -1.7497 -0.4600 167LEU CG 2410 6.475 8.057 3.856 -0.9302 -0.1384 0.6401 167LEU HG 2411 6.412 8.047 3.947 -2.6711 0.6592 -0.4361 167LEU CD1 2412 6.592 8.155 3.872 -0.5823 -0.0840 -0.3491 167LEU HD11 2413 6.651 8.157 3.778 1.5186 1.5177 0.9005 167LEU HD12 2414 6.656 8.133 3.960 -2.0683 2.8273 1.6116 167LEU HD13 2415 6.557 8.258 3.897 -0.7717 -0.4396 0.9179 167LEU CD2 2416 6.390 8.085 3.733 -0.0331 -0.7608 0.2178 167LEU HD21 2417 6.305 8.013 3.725 0.1934 -1.1418 1.0812 167LEU HD22 2418 6.449 8.072 3.640 -1.0996 0.2754 -0.6447 167LEU HD23 2419 6.348 8.188 3.731 1.6517 -0.0479 -1.8944 167LEU C 2420 6.551 7.675 3.801 -0.1914 0.8584 -0.4424 167LEU O 2421 6.630 7.686 3.707 0.2580 -0.0804 -0.4771 168ARG N 2422 6.533 7.553 3.862 -0.0123 -0.4182 -0.1187 168ARG HN 2423 6.488 7.547 3.951 2.5038 1.6424 1.4683 168ARG CA 2424 6.584 7.429 3.807 -0.3695 0.5378 -1.1955 168ARG HA 2425 6.688 7.450 3.788 1.1514 -1.3265 3.5285 168ARG CB 2426 6.592 7.314 3.915 -0.2249 0.1885 0.8332 168ARG HB1 2427 6.594 7.214 3.867 0.0939 0.1839 0.8513 168ARG HB2 2428 6.508 7.314 3.988 -0.3016 2.2581 0.8127 168ARG CG 2429 6.735 7.332 3.991 0.5701 -0.1212 -0.3636 168ARG HG1 2430 6.719 7.277 4.086 0.5201 -0.9148 -0.8250 168ARG HG2 2431 6.745 7.441 4.012 -1.3012 -0.3070 1.8853 168ARG CD 2432 6.863 7.279 3.924 1.3114 -0.4759 0.2947 168ARG HD1 2433 6.875 7.321 3.822 0.4492 1.1998 0.8370 168ARG HD2 2434 6.851 7.169 3.913 -2.6216 -0.0002 -2.0516 168ARG NE 2435 6.986 7.316 3.999 0.0710 -0.1710 0.4960 168ARG HE 2436 7.030 7.404 3.981 -0.0590 -0.6944 -3.2500 168ARG CZ 2437 7.062 7.230 4.062 -0.2214 0.3571 -1.3486 168ARG NH1 2438 7.029 7.112 4.099 0.3647 0.0661 -0.3278 168ARG HH11 2439 7.089 7.060 4.159 -0.7043 -0.5633 0.2338 168ARG HH12 2440 6.930 7.098 4.098 -0.2237 3.3869 -0.7820 168ARG NH2 2441 7.178 7.275 4.094 -0.3290 0.1839 -0.3255 168ARG HH21 2442 7.206 7.365 4.060 -1.8049 0.8509 0.1643 168ARG HH22 2443 7.255 7.220 4.128 -0.1537 1.1677 0.9419 168ARG C 2444 6.503 7.384 3.687 0.0703 -0.3084 -0.2254 168ARG O 2445 6.393 7.434 3.660 -0.4733 0.3997 0.3666 169THR N 2446 6.554 7.296 3.604 -0.1601 -0.0812 -0.1448 169THR HN 2447 6.651 7.276 3.611 -0.2362 -0.2777 0.5188 169THR CA 2448 6.483 7.249 3.487 0.1035 0.1270 0.1594 169THR HA 2449 6.380 7.224 3.507 -0.1598 0.5921 -0.5483 169THR CB 2450 6.496 7.341 3.362 -0.6856 0.6359 0.7192 169THR HB 2451 6.473 7.443 3.398 0.0310 0.9692 0.2466 169THR OG1 2452 6.395 7.303 3.270 0.3496 -0.1132 -0.1911 169THR HG1 2453 6.391 7.364 3.196 -0.3432 1.5320 1.1645 169THR CG2 2454 6.632 7.339 3.285 0.1308 0.8439 0.2311 169THR HG21 2455 6.626 7.404 3.196 -1.9266 -1.2646 -1.2826 169THR HG22 2456 6.648 7.238 3.241 1.5965 1.6264 -1.1492 169THR HG23 2457 6.724 7.371 3.340 1.0251 0.4107 -0.9722 169THR C 2458 6.550 7.113 3.454 -0.2106 -0.9326 0.2836 169THR O 2459 6.650 7.074 3.515 0.1336 1.2565 -0.0465 170THR N 2460 6.471 7.037 3.372 0.3235 -0.6119 -0.5990 170THR HN 2461 6.386 7.068 3.331 1.1299 0.6594 -1.3464 170THR CA 2462 6.510 6.904 3.324 0.3569 -0.1827 0.5581 170THR HA 2463 6.610 6.874 3.351 1.0935 -0.2621 -1.9999 170THR CB 2464 6.411 6.787 3.366 0.8083 0.2261 0.1053 170THR HB 2465 6.460 6.701 3.315 2.3059 2.9684 -3.6246 170THR OG1 2466 6.275 6.806 3.323 -0.3992 -0.2970 -0.3534 170THR HG1 2467 6.236 6.719 3.310 1.2714 -0.9021 -1.6464 170THR CG2 2468 6.417 6.786 3.517 -0.1435 0.3502 -0.2118 170THR HG21 2469 6.523 6.774 3.547 -0.5681 1.1354 1.7730 170THR HG22 2470 6.357 6.706 3.565 -0.3973 1.4179 1.3472 170THR HG23 2471 6.373 6.879 3.560 -0.6331 -0.5659 1.3513 170THR C 2472 6.507 6.904 3.172 0.4743 -0.2543 0.4214 170THR O 2473 6.511 6.802 3.109 0.7455 -0.7609 -0.1795 171GLY N 2474 6.502 7.016 3.094 0.4266 0.1846 0.0925 171GLY HN 2475 6.486 7.099 3.147 -0.6021 -1.4616 2.5288 171GLY CA 2476 6.509 7.027 2.952 0.5892 0.3107 0.1749 171GLY HA1 2477 6.522 7.130 2.922 1.1345 0.2828 0.3132 171GLY HA2 2478 6.428 6.968 2.911 1.8118 -1.8298 0.7100 171GLY C 2479 6.636 6.962 2.906 -0.0288 0.0157 -0.1024 171GLY O 2480 6.746 7.002 2.957 -0.7203 0.2497 0.0768 172ASP N 2481 6.630 6.876 2.802 0.7026 0.4187 0.5004 172ASP HN 2482 6.540 6.865 2.762 0.5161 -2.5859 1.4876 172ASP CA 2483 6.734 6.827 2.713 0.5846 -0.5105 0.4526 172ASP HA 2484 6.779 6.748 2.772 -0.4689 0.1232 2.1910 172ASP CB 2485 6.683 6.773 2.581 0.1988 0.2304 0.2257 172ASP HB1 2486 6.767 6.749 2.513 0.2342 2.7033 -0.7204 172ASP HB2 2487 6.618 6.846 2.528 -0.8246 -0.4207 0.5561 172ASP CG 2488 6.602 6.640 2.600 0.6819 -0.4057 0.2685 172ASP OD1 2489 6.595 6.582 2.710 0.2207 -0.2845 -0.6587 172ASP OD2 2490 6.547 6.596 2.498 0.0049 1.1572 -0.4827 172ASP C 2491 6.852 6.924 2.671 0.3623 -0.7831 -0.4371 172ASP O 2492 6.834 7.014 2.590 -0.1321 0.6135 -0.1387 173LEU N 2493 6.976 6.894 2.713 0.7819 -0.1191 -0.5438 173LEU HN 2494 6.998 6.813 2.767 0.6835 0.8767 1.0368 173LEU CA 2495 7.094 6.973 2.675 0.3875 -0.1359 -0.1957 173LEU HA 2496 7.073 7.076 2.653 0.2682 0.6642 3.1623 173LEU CB 2497 7.198 6.977 2.793 0.8166 -0.8353 0.0532 173LEU HB1 2498 7.295 7.019 2.759 -0.8623 3.0165 -0.5058 173LEU HB2 2499 7.209 6.879 2.843 -1.4834 -0.6249 1.1327 173LEU CG 2500 7.161 7.057 2.919 -0.4488 -0.2155 0.7082 173LEU HG 2501 7.061 7.025 2.957 -0.5416 -1.7507 -0.6845 173LEU CD1 2502 7.255 7.024 3.031 -0.0182 -0.0503 0.0273 173LEU HD11 2503 7.239 7.085 3.123 -1.1943 -0.1082 -0.1286 173LEU HD12 2504 7.365 7.032 3.013 0.2177 -1.0177 0.9305 173LEU HD13 2505 7.222 6.922 3.059 -3.0081 0.9067 0.2982 173LEU CD2 2506 7.173 7.211 2.911 0.2601 -0.5822 -0.0521 173LEU HD21 2507 7.280 7.239 2.913 0.1595 -0.1818 -0.1854 173LEU HD22 2508 7.128 7.249 3.005 1.2037 0.2841 0.0671 173LEU HD23 2509 7.122 7.245 2.819 -0.1123 -1.4758 -0.1850 173LEU C 2510 7.155 6.908 2.554 -0.2173 0.1834 0.0604 173LEU O 2511 7.154 6.788 2.544 -0.3067 -0.3258 -0.6364 174GLU N 2512 7.216 6.985 2.464 -0.2154 0.8493 -0.8291 174GLU HN 2513 7.215 7.082 2.490 -0.5809 0.6521 -0.0808 174GLU CA 2514 7.288 6.933 2.352 -0.1026 -0.1842 0.7554 174GLU HA 2515 7.234 6.856 2.298 1.6087 0.4485 -2.0730 174GLU CB 2516 7.318 7.057 2.254 -0.5732 -0.3269 0.5004 174GLU HB1 2517 7.397 7.029 2.182 -0.6230 -0.1083 0.3615 174GLU HB2 2518 7.349 7.154 2.299 -0.9494 -1.0458 2.4019 174GLU CG 2519 7.190 7.089 2.178 -0.2862 0.1859 -0.2908 174GLU HG1 2520 7.123 7.151 2.242 -0.2898 -1.2675 1.1883 174GLU HG2 2521 7.130 7.000 2.151 -1.4373 0.5503 0.9364 174GLU CD 2522 7.226 7.160 2.052 0.7926 -0.6813 1.0758 174GLU OE1 2523 7.231 7.288 2.046 -0.0506 0.2491 0.1247 174GLU OE2 2524 7.264 7.085 1.963 -0.0481 -0.2697 0.4768 174GLU C 2525 7.420 6.865 2.396 0.0916 0.4866 0.1624 174GLU O 2526 7.468 6.885 2.510 0.5314 0.0788 -0.4109 175ASN N 2527 7.480 6.786 2.302 0.4337 0.2194 -0.3394 175ASN HN 2528 7.432 6.782 2.215 -0.1581 -0.7527 0.0079 175ASN CA 2529 7.605 6.724 2.311 0.0237 -0.8600 -0.2236 175ASN HA 2530 7.625 6.687 2.212 -0.1443 -0.2351 -0.4951 175ASN CB 2531 7.726 6.824 2.326 1.1497 -0.1145 0.7104 175ASN HB1 2532 7.825 6.780 2.300 -0.3986 -2.4174 -1.8161 175ASN HB2 2533 7.719 6.866 2.428 1.5439 0.2447 0.5940 175ASN CG 2534 7.705 6.941 2.222 -0.2776 0.2753 -0.4575 175ASN OD1 2535 7.640 6.928 2.117 0.6492 -0.5034 -0.7601 175ASN ND2 2536 7.754 7.064 2.263 0.0020 0.6658 -0.3598 175ASN HD21 2537 7.732 7.137 2.199 1.3061 1.3102 -0.1071 175ASN HD22 2538 7.818 7.078 2.339 0.4658 0.2798 -0.6696 175ASN C 2539 7.608 6.611 2.415 0.6765 -0.5057 0.5182 175ASN O 2540 7.712 6.556 2.446 -0.1098 -0.8097 0.3993 176THR N 2541 7.487 6.564 2.464 -0.2584 0.0046 0.4069 176THR HN 2542 7.397 6.604 2.448 0.1442 0.6644 -0.2483 176THR CA 2543 7.466 6.475 2.585 0.1181 0.7955 -0.1693 176THR HA 2544 7.545 6.402 2.588 -1.4890 -0.9816 0.5435 176THR CB 2545 7.474 6.540 2.725 0.9591 0.4400 0.1467 176THR HB 2546 7.576 6.581 2.739 -0.5813 4.2600 1.9158 176THR OG1 2547 7.437 6.449 2.834 0.4086 -0.7211 0.0426 176THR HG1 2548 7.437 6.501 2.915 -1.2545 0.6406 -0.7755 176THR CG2 2549 7.370 6.655 2.742 0.4324 -0.3704 0.5218 176THR HG21 2550 7.376 6.700 2.844 -0.0367 2.9215 -0.7891 176THR HG22 2551 7.271 6.609 2.724 0.3498 -0.3541 0.9340 176THR HG23 2552 7.389 6.734 2.667 -0.8571 -0.4818 0.0606 176THR C 2553 7.331 6.396 2.574 -0.5014 -0.4538 0.4681 176THR O 2554 7.228 6.447 2.522 -0.1373 -0.7416 -0.9334 177THR N 2555 7.325 6.271 2.609 -0.2668 1.0920 -0.1297 177THR HN 2556 7.404 6.238 2.661 -0.9999 -0.2757 0.1748 177THR CA 2557 7.212 6.181 2.592 -0.6829 -0.3125 0.0938 177THR HA 2558 7.140 6.227 2.526 1.1016 1.1265 -0.9773 177THR CB 2559 7.230 6.046 2.519 -0.5843 0.6263 0.2738 177THR HB 2560 7.161 5.959 2.527 2.7843 -2.2998 0.0832 177THR OG1 2561 7.353 5.989 2.548 0.3747 0.5546 0.0758 177THR HG1 2562 7.335 5.958 2.637 -1.6667 -1.7380 -1.0168 177THR CG2 2563 7.220 6.066 2.365 -0.3098 -0.8774 0.4716 177THR HG21 2564 7.295 6.140 2.328 0.5233 -0.7934 2.2026 177THR HG22 2565 7.116 6.096 2.344 -0.7386 -1.5251 1.5934 177THR HG23 2566 7.236 5.974 2.305 0.1494 -0.0849 -0.6466 177THR C 2567 7.145 6.155 2.716 0.5498 -0.6070 0.3521 177THR O 2568 7.074 6.058 2.736 -0.9199 0.2638 0.0696 178LYS N 2569 7.170 6.238 2.821 -0.9222 0.6545 -0.6159 178LYS HN 2570 7.234 6.313 2.804 0.4159 -0.5378 -1.0623 178LYS CA 2571 7.132 6.217 2.961 -0.1763 0.5278 0.3615 178LYS HA 2572 7.071 6.128 2.965 -1.0363 1.0090 -1.0913 178LYS CB 2573 7.253 6.198 3.049 -0.7646 0.2257 -0.0687 178LYS HB1 2574 7.223 6.176 3.154 -1.3261 -0.4218 -0.3589 178LYS HB2 2575 7.315 6.290 3.043 -0.2505 -0.1045 0.0829 178LYS CG 2576 7.344 6.086 3.000 -0.1598 0.0729 0.3201 178LYS HG1 2577 7.374 6.107 2.895 -0.6480 0.2806 0.2185 178LYS HG2 2578 7.294 5.987 2.998 -2.5012 1.1834 -0.1820 178LYS CD 2579 7.469 6.073 3.095 -0.4904 0.1708 0.4273 178LYS HD1 2580 7.424 6.042 3.192 -1.0812 -1.8348 -0.4214 178LYS HD2 2581 7.520 6.171 3.087 0.0425 -0.0932 0.4789 178LYS CE 2582 7.583 5.968 3.058 1.0149 -0.3561 -0.9381 178LYS HE1 2583 7.657 5.964 3.141 0.0084 -0.3534 -0.0146 178LYS HE2 2584 7.636 6.001 2.966 0.6546 -3.5997 -2.4405 178LYS NZ 2585 7.531 5.837 3.034 0.2553 0.1003 -0.2387 178LYS HZ1 2586 7.607 5.769 3.013 1.2151 0.7824 0.9338 178LYS HZ2 2587 7.459 5.846 2.959 -2.3978 1.7606 2.2805 178LYS HZ3 2588 7.497 5.796 3.123 2.6858 2.3860 1.8974 178LYS C 2589 7.049 6.322 3.015 -0.5517 -0.5090 0.1232 178LYS O 2590 7.088 6.438 3.008 -0.4693 -0.2022 0.4968 179VAL N 2591 6.936 6.299 3.075 0.0278 0.2992 0.1620 179VAL HN 2592 6.899 6.206 3.080 -0.1208 0.2811 -1.0022 179VAL CA 2593 6.851 6.402 3.137 -0.7040 -0.8946 -0.0629 179VAL HA 2594 6.843 6.484 3.067 0.3636 1.9740 2.8785 179VAL CB 2595 6.708 6.360 3.168 -0.1538 -0.6345 -1.0037 179VAL HB 2596 6.702 6.275 3.238 -1.6907 0.1169 -0.1626 179VAL CG1 2597 6.628 6.475 3.229 -0.2222 0.2124 -0.2242 179VAL HG11 2598 6.642 6.563 3.162 -0.0349 -1.1464 -2.0341 179VAL HG12 2599 6.667 6.501 3.330 -1.3644 -1.5420 0.7130 179VAL HG13 2600 6.521 6.449 3.246 -0.6341 0.8922 -1.6064 179VAL CG2 2601 6.644 6.309 3.037 -0.5237 0.0725 -0.2016 179VAL HG21 2602 6.712 6.237 2.989 0.5635 0.6475 0.4342 179VAL HG22 2603 6.647 6.393 2.964 1.1475 -0.0492 -0.3114 179VAL HG23 2604 6.539 6.272 3.042 -0.3045 -0.4331 2.6985 179VAL C 2605 6.919 6.453 3.265 0.1582 -0.3568 -0.5148 179VAL O 2606 6.957 6.371 3.348 -0.2184 -0.8540 0.0699 180GLN N 2607 6.942 6.588 3.270 -0.4216 0.2507 -0.2517 180GLN HN 2608 6.913 6.651 3.199 -1.1312 0.5658 0.3026 180GLN CA 2609 7.019 6.650 3.377 -0.3092 0.2190 -0.2905 180GLN HA 2610 7.033 6.575 3.453 0.7963 -0.4481 -1.1315 180GLN CB 2611 7.157 6.720 3.326 0.1443 0.4142 0.6853 180GLN HB1 2612 7.212 6.759 3.413 -1.0274 1.3536 1.0358 180GLN HB2 2613 7.128 6.813 3.273 1.4262 1.9238 2.5159 180GLN CG 2614 7.253 6.625 3.246 0.4030 -0.1612 -0.0656 180GLN HG1 2615 7.336 6.692 3.217 0.3325 -0.2551 -0.4807 180GLN HG2 2616 7.198 6.591 3.156 -0.7523 -1.1582 0.9784 180GLN CD 2617 7.315 6.503 3.320 0.1313 -0.2413 -0.0613 180GLN OE1 2618 7.428 6.505 3.373 -0.7928 -0.3808 0.2545 180GLN NE2 2619 7.256 6.381 3.329 0.1242 0.1946 0.0578 180GLN HE21 2620 7.311 6.299 3.345 0.6570 0.5396 0.0251 180GLN HE22 2621 7.164 6.373 3.290 0.4445 -1.5852 -0.4271 180GLN C 2622 6.937 6.763 3.440 -0.7172 -0.1573 0.3021 180GLN O 2623 6.869 6.841 3.374 0.5383 -0.4784 0.1336 181CYS N 2624 6.951 6.757 3.575 0.5799 -0.3762 0.3572 181CYS HN 2625 7.002 6.682 3.616 0.4155 1.0942 3.5263 181CYS CA 2626 6.886 6.852 3.665 0.2696 0.3034 1.1305 181CYS HA 2627 6.787 6.870 3.625 1.1383 1.3272 -0.6705 181CYS CB 2628 6.864 6.775 3.794 0.0903 0.0860 -0.0895 181CYS HB1 2629 6.966 6.758 3.835 0.4896 3.7672 0.8613 181CYS HB2 2630 6.811 6.682 3.765 1.8046 -0.8032 -0.5322 181CYS SG 2631 6.774 6.870 3.927 0.1764 -0.0793 0.0003 181CYS C 2632 6.962 6.985 3.678 0.6517 0.1331 -0.3874 181CYS O 2633 7.064 6.993 3.746 0.1960 -0.9451 -0.1182 182TYR N 2634 6.917 7.087 3.607 -0.6350 -0.3235 -0.2292 182TYR HN 2635 6.822 7.102 3.581 -0.5528 0.3328 -0.1775 182TYR CA 2636 7.013 7.182 3.560 0.0404 -0.7873 0.6378 182TYR HA 2637 7.096 7.197 3.628 -0.5703 0.4942 1.1277 182TYR CB 2638 7.057 7.149 3.411 0.7199 0.1145 0.5067 182TYR HB1 2639 6.970 7.166 3.344 1.7163 0.2665 -0.7945 182TYR HB2 2640 7.082 7.040 3.410 0.7627 0.0180 3.3503 182TYR CG 2641 7.177 7.230 3.370 0.8945 -0.1114 0.9659 182TYR CD1 2642 7.302 7.165 3.386 -0.2234 0.3475 0.7897 182TYR HD1 2643 7.305 7.080 3.452 1.0834 2.1691 3.2550 182TYR CE1 2644 7.419 7.235 3.343 -0.0370 -0.1577 -0.0311 182TYR HE1 2645 7.511 7.188 3.373 -0.1012 -3.2055 -3.8115 182TYR CZ 2646 7.407 7.345 3.256 -0.5333 -0.2646 -0.1349 182TYR OH 2647 7.520 7.406 3.207 -0.1306 -0.3692 0.0369 182TYR HH 2648 7.488 7.482 3.159 0.6322 2.7054 3.9192 182TYR CD2 2649 7.169 7.339 3.283 0.0175 -0.7842 -0.0281 182TYR HD2 2650 7.070 7.372 3.255 0.0429 -1.1355 -0.5463 182TYR CE2 2651 7.282 7.387 3.217 0.7925 0.6663 -0.3356 182TYR HE2 2652 7.271 7.476 3.158 -1.9597 0.9321 0.4253 182TYR C 2653 6.946 7.323 3.563 1.0311 0.3005 -0.2079 182TYR O 2654 6.826 7.330 3.577 -0.4909 0.5660 -0.1061 183MET N 2655 7.014 7.442 3.565 0.2598 0.2175 0.4577 183MET HN 2656 7.111 7.456 3.546 -0.6559 3.9773 -2.6744 183MET CA 2657 6.943 7.570 3.579 -0.5827 -0.2259 0.2436 183MET HA 2658 6.859 7.550 3.644 -1.6227 -0.9733 -1.2481 183MET CB 2659 7.026 7.678 3.646 0.4164 0.4725 0.1280 183MET HB1 2660 6.986 7.781 3.628 -0.2308 0.3481 0.8390 183MET HB2 2661 7.124 7.676 3.593 1.1095 -0.4735 1.4094 183MET CG 2662 7.047 7.649 3.796 -0.1899 0.8905 -0.4331 183MET HG1 2663 7.116 7.722 3.844 0.7679 1.1226 -2.0916 183MET HG2 2664 7.081 7.543 3.794 -0.7083 0.6628 1.0584 183MET SD 2665 6.899 7.658 3.896 0.0092 0.2395 -0.2596 183MET CE 2666 6.901 7.837 3.924 -0.5214 -0.5565 -0.0744 183MET HE1 2667 6.807 7.875 3.970 -1.2752 -0.1007 -1.9081 183MET HE2 2668 6.912 7.902 3.835 -2.1914 3.0221 2.1167 183MET HE3 2669 6.985 7.857 3.995 0.4359 -1.2278 -1.0004 183MET C 2670 6.873 7.622 3.452 -0.1655 0.4001 -0.1943 183MET O 2671 6.920 7.599 3.343 -0.2904 0.4734 0.1200 184ASP N 2672 6.770 7.706 3.460 -0.0729 -0.5348 -0.3056 184ASP HN 2673 6.733 7.729 3.550 0.6746 0.4773 -0.2368 184ASP CA 2674 6.690 7.766 3.356 -0.3698 -0.2915 0.9048 184ASP HA 2675 6.735 7.747 3.260 0.5019 -0.8018 1.4013 184ASP CB 2676 6.549 7.698 3.349 -0.0180 -0.5973 -0.0405 184ASP HB1 2677 6.507 7.688 3.451 -0.6337 -2.4894 -0.4543 184ASP HB2 2678 6.575 7.599 3.308 1.1612 0.4730 -2.0388 184ASP CG 2679 6.457 7.762 3.246 -0.2240 -0.6557 0.4851 184ASP OD1 2680 6.491 7.848 3.166 -0.0368 -0.3212 -0.1895 184ASP OD2 2681 6.339 7.724 3.254 -0.1066 -0.0074 -0.0866 184ASP C 2682 6.692 7.921 3.368 -0.1183 -0.2816 0.0505 184ASP O 2683 6.634 7.981 3.462 -0.1544 -0.3400 0.0406 185TYR N 2684 6.765 7.988 3.277 -0.7431 0.1459 -0.2389 185TYR HN 2685 6.809 7.943 3.200 -1.4686 -1.5818 0.3150 185TYR CA 2686 6.773 8.132 3.286 -0.1697 -0.9060 0.2879 185TYR HA 2687 6.732 8.169 3.379 -1.3913 0.0083 -0.5786 185TYR CB 2688 6.919 8.186 3.267 -0.0558 -0.0996 0.4187 185TYR HB1 2689 6.927 8.295 3.286 -0.2594 -0.0866 0.4406 185TYR HB2 2690 6.958 8.162 3.166 -0.5931 0.7251 0.0021 185TYR CG 2691 7.015 8.107 3.362 0.2613 -0.7266 -1.0718 185TYR CD1 2692 6.988 8.111 3.505 -0.4008 -0.2654 1.1929 185TYR HD1 2693 6.898 8.163 3.535 -0.4816 2.1176 -2.4935 185TYR CE1 2694 7.075 8.041 3.597 -0.8358 0.3988 0.5557 185TYR HE1 2695 7.055 8.039 3.703 -0.6383 2.5175 0.6798 185TYR CZ 2696 7.186 7.972 3.548 0.8669 0.0562 0.5202 185TYR OH 2697 7.269 7.887 3.627 0.3332 -0.4321 0.2754 185TYR HH 2698 7.322 7.837 3.564 0.8527 0.5277 -0.0785 185TYR CD2 2699 7.138 8.050 3.323 0.2739 -0.4407 0.8491 185TYR HD2 2700 7.155 8.037 3.217 0.0232 -1.3068 0.9106 185TYR CE2 2701 7.215 7.978 3.409 0.2461 0.4844 0.1610 185TYR HE2 2702 7.298 7.917 3.378 -0.6151 -1.7519 2.0051 185TYR C 2703 6.677 8.200 3.188 -0.1985 0.7310 0.1022 185TYR O 2704 6.685 8.323 3.170 -0.0133 -0.0415 -0.1238 186SER N 2705 6.589 8.122 3.120 0.3330 0.9080 0.0274 186SER HN 2706 6.575 8.026 3.145 1.2149 0.2081 -1.9689 186SER CA 2707 6.518 8.161 3.002 0.7228 -0.4001 1.1231 186SER HA 2708 6.594 8.204 2.938 -1.5598 -1.4653 -2.5572 186SER CB 2709 6.460 8.041 2.932 0.2686 -0.3168 0.5574 186SER HB1 2710 6.537 7.961 2.931 -1.3436 -1.9953 2.2620 186SER HB2 2711 6.436 8.063 2.826 0.1606 0.2051 0.6895 186SER OG 2712 6.349 7.988 2.998 0.3348 -0.4683 0.0612 186SER HG1 2713 6.384 7.942 3.074 0.7936 2.9819 2.1070 186SER C 2714 6.422 8.276 3.017 0.0504 0.1441 -0.0410 186SER O 2715 6.403 8.357 2.921 -0.2490 0.5598 -0.5682 187MET N 2716 6.356 8.281 3.131 0.0623 0.1430 -0.2569 187MET HN 2717 6.371 8.221 3.210 0.3453 -0.2040 -0.5742 187MET CA 2718 6.264 8.387 3.164 0.2922 0.3682 -0.3787 187MET HA 2719 6.230 8.437 3.075 0.4930 -1.0004 -1.2477 187MET CB 2720 6.139 8.321 3.221 -0.3853 -0.1581 -0.3911 187MET HB1 2721 6.181 8.263 3.306 -1.9251 -0.1813 0.3834 187MET HB2 2722 6.111 8.243 3.146 0.0225 -0.4181 -0.2765 187MET CG 2723 6.024 8.418 3.258 -0.1708 -0.4844 0.0436 187MET HG1 2724 6.048 8.466 3.355 -1.5447 -0.1681 0.2475 187MET HG2 2725 5.945 8.352 3.299 -2.4662 2.3892 0.5927 187MET SD 2726 5.954 8.536 3.137 -0.1083 -0.0042 0.1143 187MET CE 2727 5.832 8.426 3.072 -0.4361 -0.3413 -0.2536 187MET HE1 2728 5.882 8.335 3.033 -0.2554 -0.2515 -0.2337 187MET HE2 2729 5.780 8.474 2.986 -0.7188 -0.1974 -0.0026 187MET HE3 2730 5.763 8.402 3.156 0.3034 -1.5757 0.0276 187MET C 2731 6.311 8.504 3.250 -0.5805 0.1404 -0.2984 187MET O 2732 6.270 8.618 3.238 0.6984 0.0785 -0.6873 188VAL N 2733 6.408 8.473 3.338 0.6895 0.2616 0.0517 188VAL HN 2734 6.433 8.377 3.344 0.3985 0.1833 0.0263 188VAL CA 2735 6.455 8.563 3.433 0.1246 -0.1328 0.1085 188VAL HA 2736 6.374 8.624 3.471 -0.1749 0.0605 -0.8096 188VAL CB 2737 6.510 8.481 3.555 -0.0664 0.4264 0.2129 188VAL HB 2738 6.435 8.401 3.573 1.1687 -0.5328 1.2516 188VAL CG1 2739 6.640 8.401 3.521 0.6149 -0.6942 0.6115 188VAL HG11 2740 6.713 8.475 3.482 -2.6950 1.4089 -2.3224 188VAL HG12 2741 6.618 8.346 3.427 -0.4138 0.5236 0.0947 188VAL HG13 2742 6.681 8.343 3.606 1.4758 -1.8064 -0.5404 188VAL CG2 2743 6.525 8.554 3.681 0.2149 -0.1829 -0.6636 188VAL HG21 2744 6.431 8.605 3.711 -1.9104 -2.2210 -3.3228 188VAL HG22 2745 6.599 8.637 3.672 0.6316 -0.3694 0.7701 188VAL HG23 2746 6.555 8.500 3.773 0.4639 1.9078 0.5577 188VAL C 2747 6.545 8.668 3.381 0.4178 -0.6656 0.3451 188VAL O 2748 6.558 8.778 3.436 -0.5600 -0.3588 -0.1210 189ALA N 2749 6.614 8.649 3.275 0.7039 0.0821 0.6859 189ALA HN 2750 6.619 8.557 3.237 -0.3180 0.6794 -1.0286 189ALA CA 2751 6.711 8.730 3.217 0.5248 -0.1365 -0.5699 189ALA HA 2752 6.674 8.831 3.231 -1.1020 -0.9301 1.3298 189ALA CB 2753 6.845 8.702 3.289 -0.2254 0.0026 0.1343 189ALA HB1 2754 6.927 8.767 3.253 0.4182 -0.6820 0.3341 189ALA HB2 2755 6.886 8.599 3.299 0.4977 0.2593 -0.1002 189ALA HB3 2756 6.836 8.733 3.395 1.0541 -2.0324 0.9024 189ALA C 2757 6.708 8.696 3.068 -0.1993 0.2860 -0.4269 189ALA O 2758 6.669 8.590 3.030 0.0978 -0.1243 0.1047 190THR N 2759 6.746 8.795 2.989 -0.2587 0.4475 0.3952 190THR HN 2760 6.779 8.878 3.032 1.3576 0.4909 -0.7964 190THR CA 2761 6.755 8.773 2.844 0.8206 -0.0733 0.3704 190THR HA 2762 6.657 8.736 2.821 0.2725 -0.3669 2.8302 190THR CB 2763 6.766 8.902 2.764 0.2612 -0.0351 0.1985 190THR HB 2764 6.701 8.981 2.806 0.2306 0.1702 -0.2234 190THR OG1 2765 6.738 8.893 2.623 -0.2492 0.6587 0.3143 190THR HG1 2766 6.665 8.954 2.607 -0.5656 0.4774 1.0315 190THR CG2 2767 6.904 8.958 2.778 -0.1733 0.0214 -0.4591 190THR HG21 2768 6.927 8.964 2.887 0.3316 0.9264 -0.6019 190THR HG22 2769 6.917 9.062 2.741 -1.6840 0.7061 0.8695 190THR HG23 2770 6.985 8.895 2.735 1.6435 0.2191 2.3665 190THR C 2771 6.856 8.668 2.801 0.7577 -0.0154 0.7253 190THR O 2772 6.958 8.638 2.872 0.6175 -0.2213 0.0811 191VAL N 2773 6.832 8.616 2.676 0.1242 -0.9569 0.7836 191VAL HN 2774 6.753 8.634 2.617 -0.4922 -1.8695 1.2894 191VAL CA 2775 6.902 8.500 2.622 0.7966 -0.3820 -0.1394 191VAL HA 2776 6.902 8.421 2.695 1.6572 0.7703 1.1761 191VAL CB 2777 6.839 8.452 2.489 0.0972 0.6483 -0.1570 191VAL HB 2778 6.900 8.375 2.437 -1.4086 -0.6896 -0.0216 191VAL CG1 2779 6.707 8.376 2.517 0.3574 -0.1696 -0.2035 191VAL HG11 2780 6.667 8.324 2.427 0.4680 -2.0228 0.7762 191VAL HG12 2781 6.620 8.443 2.532 -1.5366 -2.6523 0.6427 191VAL HG13 2782 6.718 8.308 2.604 0.1225 0.8289 0.6232 191VAL CG2 2783 6.809 8.561 2.388 0.5313 -0.3470 -0.2022 191VAL HG21 2784 6.890 8.635 2.372 -0.7916 1.1441 -0.2472 191VAL HG22 2785 6.722 8.621 2.422 0.4942 -1.3971 1.7174 191VAL HG23 2786 6.778 8.523 2.289 -0.6148 0.3423 -0.1334 191VAL C 2787 7.050 8.523 2.593 -0.5125 -0.3997 0.1000 191VAL O 2788 7.123 8.426 2.576 -0.0905 -0.0788 -0.3406 192SER N 2789 7.104 8.643 2.598 -1.1764 -1.0205 0.4106 192SER HN 2790 7.054 8.728 2.608 0.4372 -0.0327 0.3298 192SER CA 2791 7.247 8.668 2.588 0.6376 0.5825 0.0870 192SER HA 2792 7.303 8.585 2.546 1.2818 0.5290 1.0309 192SER CB 2793 7.273 8.791 2.507 0.2341 0.1999 0.0364 192SER HB1 2794 7.247 8.758 2.404 -1.5898 -1.5541 0.9727 192SER HB2 2795 7.380 8.821 2.504 -0.2927 2.3916 -3.5046 192SER OG 2796 7.186 8.898 2.537 -0.1458 0.4820 0.0085 192SER HG1 2797 7.237 8.978 2.523 0.0383 0.1862 -1.1957 192SER C 2798 7.314 8.677 2.728 0.3161 -0.2503 0.6675 192SER O 2799 7.438 8.691 2.736 0.0456 0.4465 -0.5392 193SER N 2800 7.242 8.660 2.840 0.6420 -0.4292 -0.3821 193SER HN 2801 7.142 8.665 2.833 0.6573 -0.0646 -0.3384 193SER CA 2802 7.298 8.674 2.971 -0.4434 -0.5958 -0.3200 193SER HA 2803 7.399 8.710 2.971 0.2524 -2.2870 2.0455 193SER CB 2804 7.209 8.764 3.063 -0.3018 0.5819 -0.4729 193SER HB1 2805 7.251 8.764 3.166 1.1644 -2.5052 -0.9478 193SER HB2 2806 7.107 8.721 3.050 0.3206 -1.0903 0.0084 193SER OG 2807 7.212 8.899 3.012 0.6646 -0.2231 -0.2310 193SER HG1 2808 7.152 8.937 3.075 2.0862 -0.1234 1.1128 193SER C 2809 7.315 8.541 3.052 -0.4319 0.2022 0.4722 193SER O 2810 7.327 8.549 3.176 -0.3550 0.2480 -0.5824 194GLU N 2811 7.316 8.423 2.990 0.4645 -0.4296 0.8404 194GLU HN 2812 7.298 8.414 2.892 -2.0861 -0.1815 1.2314 194GLU CA 2813 7.335 8.295 3.053 -0.2828 0.4317 -0.3981 194GLU HA 2814 7.267 8.298 3.136 -0.0858 -1.9716 -0.0773 194GLU CB 2815 7.297 8.172 2.971 -0.7997 -0.2667 0.7322 194GLU HB1 2816 7.316 8.078 3.027 0.4357 -0.4406 0.0691 194GLU HB2 2817 7.361 8.173 2.880 -1.6625 -1.7950 0.0691 194GLU CG 2818 7.152 8.172 2.924 0.3291 -0.2723 -0.1906 194GLU HG1 2819 7.115 8.275 2.903 -2.0573 -0.5292 2.2212 194GLU HG2 2820 7.090 8.121 3.001 2.1475 -0.1422 1.4408 194GLU CD 2821 7.132 8.077 2.803 0.0553 -0.5699 0.3159 194GLU OE1 2822 7.219 8.086 2.711 0.2450 0.1105 0.3283 194GLU OE2 2823 7.036 7.991 2.795 0.4770 -0.4843 -0.4438 194GLU C 2824 7.472 8.277 3.129 -0.1196 0.4060 -0.2103 194GLU O 2825 7.472 8.217 3.242 0.3938 0.2766 0.6360 195TRP N 2826 7.577 8.331 3.077 0.6908 0.1010 1.0174 195TRP HN 2827 7.569 8.353 2.980 0.6888 1.0305 1.2125 195TRP CA 2828 7.704 8.348 3.134 -0.0371 0.5660 -0.4457 195TRP HA 2829 7.738 8.256 3.178 0.7688 2.1355 2.5421 195TRP CB 2830 7.812 8.396 3.024 0.1776 1.0832 0.1926 195TRP HB1 2831 7.764 8.480 2.970 0.5840 -0.5525 -2.9034 195TRP HB2 2832 7.819 8.314 2.950 1.5994 -0.3524 1.8261 195TRP CG 2833 7.951 8.424 3.072 0.3359 -0.1002 -0.1255 195TRP CD1 2834 8.005 8.550 3.087 -0.0852 0.8176 -0.3591 195TRP HD1 2835 7.963 8.637 3.041 -0.7769 2.0985 2.4813 195TRP NE1 2836 8.129 8.538 3.150 -0.4343 0.3527 -0.2410 195TRP HE1 2837 8.177 8.619 3.177 0.3360 -0.0212 -0.4577 195TRP CE2 2838 8.156 8.411 3.166 -0.8540 0.2138 0.3489 195TRP CD2 2839 8.047 8.329 3.121 0.3256 -0.1501 -0.0711 195TRP CE3 2840 8.054 8.192 3.131 0.4947 0.3418 -0.4162 195TRP HE3 2841 7.968 8.131 3.110 0.6982 -0.9070 1.9901 195TRP CZ3 2842 8.162 8.131 3.186 0.0819 0.7435 0.6436 195TRP HZ3 2843 8.165 8.023 3.197 -0.7581 0.8741 2.5929 195TRP CZ2 2844 8.269 8.346 3.207 -0.5138 -0.6012 -0.1782 195TRP HZ2 2845 8.350 8.411 3.235 0.7837 -1.3869 -1.9308 195TRP CH2 2846 8.271 8.208 3.232 0.0711 -0.0775 0.1801 195TRP HH2 2847 8.352 8.158 3.282 0.8191 -0.5919 -1.4881 195TRP C 2848 7.708 8.432 3.257 0.5497 0.2270 -0.1090 195TRP O 2849 7.761 8.390 3.363 -0.4922 -0.3428 0.0023 196ALA N 2850 7.638 8.549 3.251 0.7485 0.4154 -0.2606 196ALA HN 2851 7.623 8.585 3.159 1.1086 1.5376 0.0989 196ALA CA 2852 7.612 8.624 3.370 0.0224 -0.5514 0.3490 196ALA HA 2853 7.711 8.638 3.412 -0.6609 2.1424 1.2549 196ALA CB 2854 7.536 8.750 3.342 -0.6353 -1.0172 -0.0877 196ALA HB1 2855 7.526 8.819 3.429 -0.8117 -1.9487 0.6439 196ALA HB2 2856 7.432 8.726 3.309 -1.8737 1.2481 1.7950 196ALA HB3 2857 7.573 8.815 3.260 -1.7668 -1.5087 -1.0360 196ALA C 2858 7.543 8.553 3.485 -0.1163 -0.6516 -0.2599 196ALA O 2859 7.590 8.567 3.594 0.2180 -0.6586 -0.7044 197TRP N 2860 7.436 8.476 3.463 0.0704 -0.1495 0.5013 197TRP HN 2861 7.415 8.474 3.366 -0.1678 -0.8097 0.5616 197TRP CA 2862 7.360 8.406 3.558 -0.5406 -0.9201 -0.3264 197TRP HA 2863 7.354 8.472 3.643 -0.4114 0.6388 -1.4828 197TRP CB 2864 7.216 8.374 3.509 -0.3791 0.1818 0.0764 197TRP HB1 2865 7.215 8.265 3.532 0.9233 0.4667 1.6837 197TRP HB2 2866 7.214 8.397 3.400 -1.6062 0.5042 0.1467 197TRP CG 2867 7.099 8.454 3.573 -0.8699 -0.3533 -0.4906 197TRP CD1 2868 7.039 8.567 3.529 0.4695 0.2763 -0.2433 197TRP HD1 2869 7.072 8.610 3.435 2.8266 -0.7035 0.0796 197TRP NE1 2870 6.934 8.603 3.614 0.3099 0.4294 -0.3871 197TRP HE1 2871 6.898 8.693 3.628 2.9360 1.7534 -1.3940 197TRP CE2 2872 6.936 8.519 3.723 1.1548 -0.0356 -0.2621 197TRP CD2 2873 7.041 8.426 3.701 0.7062 0.4940 -0.1391 197TRP CE3 2874 7.060 8.320 3.796 0.4668 0.1594 -1.0880 197TRP HE3 2875 7.132 8.241 3.778 -0.1218 -0.1551 -2.1198 197TRP CZ3 2876 6.983 8.316 3.910 0.3232 -0.1466 0.4531 197TRP HZ3 2877 6.990 8.235 3.981 0.4406 1.4743 2.3464 197TRP CZ2 2878 6.858 8.512 3.838 0.8458 -0.4558 -1.0294 197TRP HZ2 2879 6.784 8.584 3.870 -0.4002 -1.6663 -1.0760 197TRP CH2 2880 6.891 8.412 3.935 0.5161 -0.1886 0.5756 197TRP HH2 2881 6.832 8.404 4.025 -0.8281 2.9514 0.1098 197TRP C 2882 7.438 8.298 3.623 0.4548 0.7487 0.0418 197TRP O 2883 7.444 8.288 3.751 0.4561 -0.0291 0.6499 198GLU N 2884 7.502 8.215 3.541 0.0375 0.6595 0.0931 198GLU HN 2885 7.500 8.242 3.445 0.2748 2.7863 0.6265 198GLU CA 2886 7.570 8.089 3.586 -0.0313 0.2569 -0.2181 198GLU HA 2887 7.509 8.024 3.647 1.4130 -0.2951 0.7058 198GLU CB 2888 7.621 8.027 3.455 -0.0776 0.0416 -0.2881 198GLU HB1 2889 7.694 8.096 3.409 0.9892 -1.1936 -0.5192 198GLU HB2 2890 7.544 8.015 3.376 -1.9867 1.0513 1.3149 198GLU CG 2891 7.677 7.884 3.483 -0.5256 0.1353 0.3133 198GLU HG1 2892 7.765 7.883 3.550 1.4853 -0.6176 -2.1596 198GLU HG2 2893 7.712 7.842 3.386 -0.0119 -0.6334 0.8214 198GLU CD 2894 7.570 7.785 3.537 0.2536 -0.1651 0.0740 198GLU OE1 2895 7.455 7.763 3.483 -0.1257 -0.0026 0.0105 198GLU OE2 2896 7.602 7.726 3.644 -0.5785 0.7219 -0.6221 198GLU C 2897 7.688 8.125 3.680 0.2509 0.2760 -0.3720 198GLU O 2898 7.706 8.066 3.785 -0.3466 0.3246 0.2922 199VAL N 2899 7.770 8.222 3.639 0.3210 0.0248 -0.1966 199VAL HN 2900 7.766 8.265 3.548 -0.1362 -1.1948 -0.7689 199VAL CA 2901 7.870 8.275 3.723 -0.4731 0.7936 -1.2032 199VAL HA 2902 7.932 8.196 3.763 1.0546 2.1332 -0.8020 199VAL CB 2903 7.959 8.365 3.644 0.0634 0.4041 0.2112 199VAL HB 2904 7.901 8.445 3.594 -0.4168 -0.4217 -0.5782 199VAL CG1 2905 8.068 8.426 3.730 -0.3435 -0.2601 -0.2771 199VAL HG11 2906 8.037 8.514 3.790 -0.0269 1.4860 -2.5319 199VAL HG12 2907 8.147 8.457 3.658 -1.3300 -1.3593 -1.8920 199VAL HG13 2908 8.114 8.345 3.791 0.1750 -0.6050 -1.1018 199VAL CG2 2909 8.036 8.285 3.536 0.4386 0.0370 1.0112 199VAL HG21 2910 8.088 8.357 3.470 -1.1831 -1.6326 -2.3067 199VAL HG22 2911 7.966 8.225 3.473 2.8724 1.7153 -3.7359 199VAL HG23 2912 8.113 8.212 3.569 1.1993 -1.2095 -3.0017 199VAL C 2913 7.817 8.349 3.846 -0.3675 0.5385 -0.4391 199VAL O 2914 7.863 8.329 3.958 0.1127 0.4103 -0.1661 200GLY N 2915 7.711 8.433 3.825 -0.8311 -0.1194 -0.1860 200GLY HN 2916 7.676 8.452 3.733 -1.2379 -2.9367 -0.6976 200GLY CA 2917 7.657 8.518 3.930 0.1260 -0.4554 -0.5509 200GLY HA1 2918 7.574 8.576 3.893 0.9394 1.2617 0.2161 200GLY HA2 2919 7.732 8.590 3.960 -0.3038 -0.2911 0.1657 200GLY C 2920 7.610 8.441 4.045 0.8068 0.0932 -0.1195 200GLY O 2921 7.635 8.471 4.163 -0.5013 -0.1170 0.1485 201LEU N 2922 7.524 8.340 4.011 0.2855 0.4123 -0.5546 201LEU HN 2923 7.499 8.329 3.915 0.8615 -0.2063 -0.6430 201LEU CA 2924 7.462 8.238 4.101 0.5829 -0.3604 -0.4003 201LEU HA 2925 7.407 8.287 4.180 1.7407 0.5112 -0.1188 201LEU CB 2926 7.359 8.149 4.032 0.0777 0.1421 -0.6259 201LEU HB1 2927 7.415 8.085 3.960 1.4505 1.0049 -0.3630 201LEU HB2 2928 7.281 8.205 3.976 -1.0951 0.3995 1.2035 201LEU CG 2929 7.279 8.066 4.138 0.9310 -0.9405 -0.4983 201LEU HG 2930 7.350 8.030 4.216 -0.7921 -1.0646 1.0590 201LEU CD1 2931 7.166 8.151 4.197 -0.5254 0.4390 0.2975 201LEU HD11 2932 7.088 8.102 4.260 0.4729 -0.3149 0.9951 201LEU HD12 2933 7.117 8.212 4.119 -2.6765 -1.4054 0.0689 201LEU HD13 2934 7.222 8.224 4.259 0.1564 -1.1773 1.6750 201LEU CD2 2935 7.220 7.935 4.076 -1.1897 -0.7126 -1.2290 201LEU HD21 2936 7.172 7.972 3.983 3.2399 1.3753 -2.9222 201LEU HD22 2937 7.155 7.890 4.154 -0.1791 1.3566 0.9343 201LEU HD23 2938 7.294 7.855 4.057 -0.8591 -1.4528 2.3988 201LEU C 2939 7.565 8.160 4.172 -0.2557 0.2080 0.5068 201LEU O 2940 7.559 8.157 4.288 -0.0804 0.5243 -0.1561 202GLY N 2941 7.673 8.116 4.101 -0.1576 -0.1167 -0.7898 202GLY HN 2942 7.677 8.139 4.003 1.6503 -3.6658 -1.6928 202GLY CA 2943 7.795 8.065 4.163 0.4169 0.3523 0.3297 202GLY HA1 2944 7.855 8.032 4.080 2.1600 -0.5104 1.8459 202GLY HA2 2945 7.773 7.976 4.220 -1.3061 1.5326 1.6177 202GLY C 2946 7.864 8.154 4.267 0.1332 -0.0353 0.0845 202GLY O 2947 7.890 8.124 4.385 0.0403 -0.1677 -0.2529 203VAL N 2948 7.899 8.279 4.230 -0.1773 0.0950 -0.1766 203VAL HN 2949 7.893 8.315 4.138 3.1652 0.2228 -0.4836 203VAL CA 2950 7.954 8.368 4.331 -0.4735 -0.5705 0.2189 203VAL HA 2951 8.043 8.317 4.366 -0.7216 -0.5416 0.9218 203VAL CB 2952 7.983 8.511 4.269 -0.3606 -0.2188 0.5990 203VAL HB 2953 7.890 8.547 4.220 0.6070 -1.0217 -2.0407 203VAL CG1 2954 8.029 8.612 4.380 -0.0461 0.3402 1.0144 203VAL HG11 2955 7.944 8.658 4.434 -0.1771 0.3666 0.7825 203VAL HG12 2956 8.070 8.703 4.331 1.8917 -1.3544 -0.7049 203VAL HG13 2957 8.109 8.566 4.442 0.1273 -0.7373 0.0302 203VAL CG2 2958 8.084 8.504 4.155 -0.1083 -0.1251 0.0064 203VAL HG21 2959 8.112 8.608 4.124 -0.6606 0.2997 0.9007 203VAL HG22 2960 8.037 8.452 4.069 2.6043 -0.1968 -1.5544 203VAL HG23 2961 8.177 8.452 4.186 -0.7048 -1.1243 0.1282 203VAL C 2962 7.866 8.405 4.455 0.4130 0.7994 0.6023 203VAL O 2963 7.909 8.410 4.568 0.5798 -0.0880 0.1657 204SER N 2964 7.733 8.431 4.432 1.2165 -0.5299 -0.0226 204SER HN 2965 7.691 8.428 4.341 0.0830 -1.5820 0.5186 204SER CA 2966 7.641 8.449 4.538 0.5578 0.0708 -0.6454 204SER HA 2967 7.678 8.526 4.604 -0.5453 -1.4784 1.9217 204SER CB 2968 7.500 8.503 4.500 -0.7197 -0.5295 0.0771 204SER HB1 2969 7.510 8.603 4.452 -0.7652 0.1554 1.4339 204SER HB2 2970 7.441 8.522 4.593 -0.3841 2.7208 -0.2331 204SER OG 2971 7.431 8.420 4.409 0.4086 0.7407 -0.2637 204SER HG1 2972 7.476 8.428 4.324 1.3315 0.2543 0.1563 204SER C 2973 7.607 8.327 4.631 -0.0386 -0.4620 -0.3384 204SER O 2974 7.606 8.341 4.757 -0.3175 0.3925 0.3672 205SER N 2975 7.579 8.208 4.574 -0.1447 0.1822 0.8351 205SER HN 2976 7.566 8.216 4.476 -4.1442 1.5820 1.3012 205SER CA 2977 7.555 8.084 4.652 0.1214 0.5280 -0.6087 205SER HA 2978 7.474 8.110 4.718 -0.0373 -0.5935 -0.3449 205SER CB 2979 7.509 7.970 4.557 0.3113 0.0966 0.0329 205SER HB1 2980 7.410 7.993 4.513 0.5449 0.5240 -0.2732 205SER HB2 2981 7.491 7.876 4.615 1.7537 0.3701 0.9793 205SER OG 2982 7.600 7.951 4.454 0.5967 -0.0623 -0.5488 205SER HG1 2983 7.592 8.027 4.395 0.7362 0.9891 0.7478 205SER C 2984 7.676 8.036 4.732 -0.2140 0.4577 0.0553 205SER O 2985 7.658 8.014 4.854 -0.1792 -0.1072 -0.5224 206THR N 2986 7.798 8.030 4.678 0.4184 -0.2308 -0.1964 206THR HN 2987 7.808 8.044 4.579 0.4759 -0.0677 -0.1684 206THR CA 2988 7.925 8.011 4.752 0.2414 -0.3407 -0.1170 206THR HA 2989 7.901 7.924 4.811 0.6698 0.5871 1.4537 206THR CB 2990 8.038 7.969 4.663 0.3788 -0.4226 0.2908 206THR HB 2991 7.998 7.901 4.585 -3.4694 2.3612 -0.4355 206THR OG1 2992 8.127 7.890 4.739 -0.2736 -0.2327 -0.2238 206THR HG1 2993 8.112 7.796 4.729 0.5262 -0.3846 -0.0618 206THR CG2 2994 8.117 8.089 4.603 0.1469 0.0756 -0.4318 206THR HG21 2995 8.049 8.165 4.560 -0.7507 1.6087 3.2832 206THR HG22 2996 8.191 8.044 4.534 -2.5942 -3.8058 -1.1625 206THR HG23 2997 8.165 8.136 4.692 -1.8079 -2.1398 1.9962 206THR C 2998 7.954 8.123 4.851 -0.6503 -0.5792 -0.0691 206THR O 2999 8.003 8.103 4.959 0.0179 0.1489 0.4305 207THR N 3000 7.926 8.252 4.819 0.1908 -0.5622 -0.0105 207THR HN 3001 7.888 8.285 4.734 -1.2928 -1.9413 0.0809 207THR CA 3002 7.957 8.361 4.910 0.1582 -0.7644 0.1644 207THR HA 3003 8.062 8.353 4.936 0.1451 2.0679 1.5920 207THR CB 3004 7.932 8.499 4.854 -0.2804 0.1843 0.6232 207THR HB 3005 7.839 8.500 4.794 -0.9533 -1.5318 1.5508 207THR OG1 3006 8.033 8.528 4.758 -0.0658 -0.0414 0.2114 207THR HG1 3007 7.995 8.506 4.673 -0.1509 0.2704 0.1666 207THR CG2 3008 7.939 8.612 4.954 0.3453 -0.0839 -0.5140 207THR HG21 3009 7.857 8.613 5.029 -1.6542 -2.5764 -2.5156 207THR HG22 3010 7.938 8.708 4.898 2.6333 -0.5139 -1.4185 207THR HG23 3011 8.037 8.619 5.006 -0.0416 0.5389 0.1660 207THR C 3012 7.882 8.355 5.036 0.2103 0.0156 0.5818 207THR O 3013 7.945 8.361 5.142 0.3447 -0.1153 -0.0603 208VAL N 3014 7.743 8.334 5.035 -0.1859 -0.2973 -0.7253 208VAL HN 3015 7.692 8.332 4.950 0.2722 0.4434 -1.0242 208VAL CA 3016 7.668 8.332 5.157 -0.6169 -0.5550 -0.7331 208VAL HA 3017 7.728 8.379 5.233 0.6657 -4.4485 0.8827 208VAL CB 3018 7.527 8.371 5.122 0.4846 -0.0577 -0.0850 208VAL HB 3019 7.488 8.299 5.047 3.1685 -0.2118 -1.4411 208VAL CG1 3020 7.431 8.369 5.236 0.3219 -0.2522 -0.1381 208VAL HG11 3021 7.332 8.411 5.207 1.6114 0.9325 -3.2627 208VAL HG12 3022 7.466 8.433 5.320 1.3547 1.1390 -1.5793 208VAL HG13 3023 7.422 8.264 5.269 0.1124 -0.4925 -0.9374 208VAL CG2 3024 7.525 8.517 5.068 0.1672 0.3228 -0.4261 208VAL HG21 3025 7.427 8.539 5.020 -0.8157 1.3110 1.8889 208VAL HG22 3026 7.595 8.531 4.984 -0.6011 -0.4169 -1.2124 208VAL HG23 3027 7.534 8.588 5.153 -0.7593 2.0456 -1.7205 208VAL C 3028 7.666 8.194 5.219 -0.3789 -0.9858 0.6490 208VAL O 3029 7.652 8.178 5.336 0.0794 0.1774 0.3814 209GLY N 3030 7.697 8.094 5.135 -0.2965 -0.8030 -0.0458 209GLY HN 3031 7.711 8.113 5.038 -0.0946 1.0657 0.3293 209GLY CA 3032 7.697 7.954 5.173 -0.6586 0.3030 -0.0144 209GLY HA1 3033 7.674 7.894 5.087 -0.3379 0.1177 0.0299 209GLY HA2 3034 7.622 7.942 5.251 -1.5821 3.4371 -0.2882 209GLY C 3035 7.823 7.898 5.212 -0.6806 -0.6639 -0.3858 209GLY O 3036 7.819 7.795 5.279 -0.0786 0.3012 -0.4105 210PHE N 3037 7.942 7.954 5.178 -0.5292 0.4035 -1.0527 210PHE HN 3038 7.943 8.034 5.119 1.0415 1.6768 0.5872 210PHE CA 3039 8.067 7.887 5.206 -0.0848 -0.6010 0.0026 210PHE HA 3040 8.056 7.826 5.295 -0.4363 -2.0381 -0.9779 210PHE CB 3041 8.099 7.779 5.105 -0.2659 0.1005 -0.2478 210PHE HB1 3042 8.102 7.831 5.007 -1.9337 2.9970 1.0988 210PHE HB2 3043 8.013 7.709 5.091 0.8668 -1.6622 1.1771 210PHE CG 3044 8.218 7.683 5.132 -0.3007 -0.4245 0.1195 210PHE CD1 3045 8.290 7.640 5.026 0.1115 -0.1201 -0.3397 210PHE HD1 3046 8.258 7.664 4.926 -1.5931 -0.8358 0.0074 210PHE CE1 3047 8.387 7.544 5.044 -0.4603 0.4614 -0.1576 210PHE HE1 3048 8.437 7.509 4.955 0.0753 1.7791 -0.4062 210PHE CZ 3049 8.422 7.488 5.180 0.0265 -0.1995 0.0429 210PHE HZ 3050 8.489 7.405 5.196 1.3382 0.4246 -1.9214 210PHE CD2 3051 8.250 7.637 5.264 -0.0995 -0.6579 -0.5083 210PHE HD2 3052 8.184 7.666 5.344 -1.4866 -1.1185 -1.4600 210PHE CE2 3053 8.350 7.537 5.286 0.0562 -0.0310 -0.2639 210PHE HE2 3054 8.357 7.497 5.386 1.9147 0.8198 -0.0164 210PHE C 3055 8.180 7.978 5.237 -0.1575 0.0304 -0.0286 210PHE O 3056 8.225 7.978 5.352 0.2206 -0.2127 -0.2493 211VAL N 3057 8.239 8.055 5.146 0.2767 0.1937 0.0629 211VAL HN 3058 8.193 8.061 5.058 -3.4515 -2.5440 1.5893 211VAL CA 3059 8.350 8.146 5.183 -0.1524 -0.9185 0.1184 211VAL HA 3060 8.432 8.084 5.215 0.1698 0.6783 2.7749 211VAL CB 3061 8.395 8.219 5.050 0.4527 0.0910 -0.1918 211VAL HB 3062 8.312 8.280 5.009 -0.9978 -1.8860 -0.2682 211VAL CG1 3063 8.517 8.313 5.077 -0.2474 0.3549 0.4648 211VAL HG11 3064 8.568 8.348 4.985 -1.2862 -0.7149 -0.5374 211VAL HG12 3065 8.600 8.260 5.128 -0.8690 -1.2978 -0.1794 211VAL HG13 3066 8.492 8.397 5.146 -0.3583 0.0740 0.7678 211VAL CG2 3067 8.423 8.117 4.940 -0.1558 -0.1373 0.1396 211VAL HG21 3068 8.515 8.063 4.968 -1.3754 -1.1817 2.3871 211VAL HG22 3069 8.437 8.177 4.847 2.0279 -0.2628 0.3502 211VAL HG23 3070 8.340 8.047 4.916 -0.3692 -0.2785 1.2279 211VAL C 3071 8.333 8.248 5.294 0.3800 -0.0018 -0.6532 211VAL O 3072 8.418 8.260 5.382 0.1584 0.3250 0.5129 212VAL N 3073 8.223 8.327 5.307 0.7066 0.2310 0.3531 212VAL HN 3074 8.148 8.331 5.242 1.9077 2.4029 -1.0352 212VAL CA 3075 8.201 8.404 5.431 0.6377 0.1213 -0.4268 212VAL HA 3076 8.288 8.469 5.434 0.2620 0.7797 -2.2731 212VAL CB 3077 8.076 8.496 5.423 0.2269 -0.5643 -0.1333 212VAL HB 3078 7.990 8.430 5.397 1.0679 -1.3704 -0.9542 212VAL CG1 3079 8.045 8.553 5.565 -0.1302 -1.0097 -0.3863 212VAL HG11 3080 8.003 8.486 5.643 0.7656 0.0802 1.0909 212VAL HG12 3081 7.971 8.635 5.566 -0.0246 -0.9139 0.8519 212VAL HG13 3082 8.141 8.595 5.601 0.2348 -0.5547 -1.8259 212VAL CG2 3083 8.087 8.594 5.301 -0.7497 0.4351 -0.1043 212VAL HG21 3084 7.994 8.642 5.265 -1.7482 -1.3191 0.0122 212VAL HG22 3085 8.141 8.554 5.212 -0.7005 -0.4699 0.3229 212VAL HG23 3086 8.160 8.672 5.331 -0.2392 0.1258 -0.4995 212VAL C 3087 8.194 8.322 5.560 -0.6793 -0.2809 0.2935 212VAL O 3088 8.263 8.365 5.649 -0.1055 0.0122 -0.8148 213PRO N 3089 8.117 8.209 5.578 -0.5059 0.2974 0.1704 213PRO CD 3090 8.001 8.180 5.495 -0.0904 0.4471 0.0785 213PRO HD1 3091 8.026 8.176 5.387 0.2560 -0.3445 0.1823 213PRO HD2 3092 7.917 8.248 5.521 -1.4161 -1.2251 0.3777 213PRO CA 3093 8.125 8.135 5.702 0.3577 0.4569 -0.4092 213PRO HA 3094 8.119 8.205 5.784 -0.6416 0.7614 -0.7305 213PRO CB 3095 8.005 8.041 5.686 -0.2365 -0.4904 0.4744 213PRO HB1 3096 7.923 8.084 5.747 -0.8683 -2.4010 1.0641 213PRO HB2 3097 8.021 7.940 5.730 -1.4264 0.2398 2.7343 213PRO CG 3098 7.972 8.039 5.539 0.1519 -0.0327 0.4819 213PRO HG1 3099 8.028 7.972 5.471 -1.6058 -0.8755 -0.1880 213PRO HG2 3100 7.866 8.010 5.524 0.0901 -1.4793 3.1399 213PRO C 3101 8.252 8.055 5.719 -0.1708 -0.3163 -0.4427 213PRO O 3102 8.299 8.047 5.833 0.4904 -0.5584 0.1144 214PHE N 3103 8.316 8.003 5.617 0.2912 -0.1513 0.1226 214PHE HN 3104 8.279 8.000 5.524 0.8652 -1.5809 -0.0874 214PHE CA 3105 8.445 7.943 5.624 0.4710 0.1851 0.1342 214PHE HA 3106 8.442 7.855 5.686 -3.6557 -1.5344 -2.1428 214PHE CB 3107 8.488 7.879 5.487 0.5996 -0.6981 0.1614 214PHE HB1 3108 8.496 7.966 5.418 -2.9151 0.9278 1.5681 214PHE HB2 3109 8.403 7.814 5.459 -0.4538 0.4675 0.5413 214PHE CG 3110 8.619 7.809 5.478 -0.5272 0.4791 -0.1187 214PHE CD1 3111 8.734 7.879 5.440 0.5873 0.2183 -0.6082 214PHE HD1 3112 8.724 7.984 5.420 -0.7167 0.5824 1.5904 214PHE CE1 3113 8.864 7.817 5.434 -0.6551 -0.3381 -0.3680 214PHE HE1 3114 8.949 7.881 5.422 -0.6055 -0.5103 -0.9625 214PHE CZ 3115 8.864 7.681 5.465 -0.6382 -0.0197 -0.1984 214PHE HZ 3116 8.962 7.637 5.477 -0.6116 -0.0063 -0.3702 214PHE CD2 3117 8.629 7.675 5.507 0.0052 0.0411 0.4434 214PHE HD2 3118 8.541 7.624 5.542 -0.8673 1.6781 0.7401 214PHE CE2 3119 8.750 7.611 5.491 -0.1448 0.2916 -0.4187 214PHE HE2 3120 8.754 7.507 5.523 -2.1846 -0.2371 -1.7345 214PHE C 3121 8.556 8.030 5.680 0.2820 -0.2360 -0.5779 214PHE O 3122 8.631 7.985 5.770 -0.2169 0.1910 -0.1058 215THR N 3123 8.549 8.158 5.638 -0.2708 -0.3276 0.2208 215THR HN 3124 8.476 8.185 5.576 -0.8160 -0.4688 0.7878 215THR CA 3125 8.625 8.267 5.693 0.6912 -1.2087 -0.0852 215THR HA 3126 8.728 8.240 5.675 1.0518 0.6524 -1.0371 215THR CB 3127 8.612 8.395 5.614 0.0843 -0.2109 0.1941 215THR HB 3128 8.510 8.437 5.603 0.3054 -0.1555 -2.3677 215THR OG1 3129 8.650 8.362 5.480 -0.2773 0.8857 -0.0349 215THR HG1 3130 8.573 8.321 5.441 0.2990 -0.6414 0.3566 215THR CG2 3131 8.706 8.508 5.649 -0.1832 0.4057 -0.0755 215THR HG21 3132 8.663 8.566 5.734 -0.8242 -0.2044 0.0329 215THR HG22 3133 8.713 8.580 5.565 -0.8628 -0.2083 -0.6745 215THR HG23 3134 8.808 8.470 5.671 0.6559 0.9709 -2.6167 215THR C 3135 8.605 8.305 5.837 0.5758 0.0583 -0.4029 215THR O 3136 8.705 8.318 5.911 0.5596 -0.4289 -0.1844 216ILE N 3137 8.474 8.308 5.870 0.2368 -0.1903 -0.2160 216ILE HN 3138 8.409 8.298 5.796 -1.7443 0.9956 1.2741 216ILE CA 3139 8.427 8.329 6.006 -0.0935 0.3417 -0.2303 216ILE HA 3140 8.486 8.412 6.042 0.2617 -0.0797 0.1706 216ILE CB 3141 8.288 8.384 6.008 0.4114 0.0416 0.0862 216ILE HB 3142 8.228 8.315 5.945 -0.1128 -0.3919 1.0261 216ILE CG2 3143 8.216 8.376 6.145 0.0639 0.1921 0.3107 216ILE HG21 3144 8.106 8.392 6.134 -0.0360 -0.7587 -0.2448 216ILE HG22 3145 8.259 8.452 6.214 0.6462 0.2558 -0.1124 216ILE HG23 3146 8.230 8.273 6.183 0.0398 -1.3502 -3.4154 216ILE CG1 3147 8.279 8.532 5.943 -0.0385 -0.3255 0.3129 216ILE HG11 3148 8.323 8.525 5.842 2.2991 -1.5955 1.3437 216ILE HG12 3149 8.346 8.596 6.003 0.9559 0.2219 -1.3237 216ILE CD 3150 8.138 8.589 5.931 -0.2319 -0.1044 0.4170 216ILE HD1 3151 8.152 8.697 5.910 -0.6413 -0.1430 -0.0527 216ILE HD2 3152 8.077 8.570 6.022 -1.2829 -1.2198 -0.4953 216ILE HD3 3153 8.084 8.543 5.846 0.8776 1.2126 -1.0570 216ILE C 3154 8.462 8.216 6.100 -0.5391 0.1614 -0.5450 216ILE O 3155 8.505 8.247 6.212 0.0998 -0.4078 0.5248 217MET N 3156 8.450 8.086 6.061 -0.3149 0.5004 -0.0045 217MET HN 3157 8.407 8.071 5.972 -1.0988 5.6759 -0.8054 217MET CA 3158 8.501 7.973 6.141 0.5200 -1.0926 -0.4712 217MET HA 3159 8.466 7.992 6.242 0.7113 1.2967 -0.7859 217MET CB 3160 8.451 7.835 6.087 0.8235 -0.5043 -0.0503 217MET HB1 3161 8.497 7.768 6.162 1.4130 2.2629 2.2621 217MET HB2 3162 8.487 7.809 5.985 -2.9867 -1.0257 -1.4250 217MET CG 3163 8.300 7.811 6.102 1.1785 0.1467 -0.0548 217MET HG1 3164 8.252 7.895 6.048 2.0049 0.4143 -0.3995 217MET HG2 3165 8.264 7.832 6.205 1.5549 1.4536 -0.1632 217MET SD 3166 8.234 7.650 6.037 -0.3965 0.4624 -0.3549 217MET CE 3167 8.230 7.713 5.874 0.3632 0.3538 0.6937 217MET HE1 3168 8.148 7.787 5.863 1.2673 1.3349 0.3443 217MET HE2 3169 8.216 7.629 5.802 1.0565 1.1773 -0.4497 217MET HE3 3170 8.331 7.745 5.840 0.6743 -1.9940 -0.8388 217MET C 3171 8.656 7.969 6.162 1.2124 0.1366 0.1411 217MET O 3172 8.704 7.939 6.270 -0.0251 -0.0199 0.4923 218LEU N 3173 8.733 7.998 6.057 -0.1138 0.2500 0.2741 218LEU HN 3174 8.698 8.000 5.964 -2.3190 4.3079 0.9178 218LEU CA 3175 8.871 8.024 6.060 0.0392 0.1578 -0.1838 218LEU HA 3176 8.909 7.928 6.092 -1.1376 -0.1963 0.2223 218LEU CB 3177 8.919 8.060 5.922 0.4558 0.1815 0.3246 218LEU HB1 3178 8.974 8.157 5.925 -0.0700 0.4957 0.0585 218LEU HB2 3179 8.831 8.075 5.855 -0.1259 1.3873 1.3230 218LEU CG 3180 9.008 7.959 5.852 0.4448 -0.7879 -0.7076 218LEU HG 3181 8.943 7.871 5.834 0.3501 -0.7516 -0.5336 218LEU CD1 3182 9.052 8.015 5.714 -0.5747 0.1402 -0.3185 218LEU HD11 3183 9.121 8.101 5.727 -0.0092 -0.0855 -1.5971 218LEU HD12 3184 8.962 8.052 5.660 -0.1824 0.2023 -0.9419 218LEU HD13 3185 9.117 7.944 5.657 -0.1162 -0.7398 1.2475 218LEU CD2 3186 9.130 7.924 5.938 0.5833 -0.3331 -0.0594 218LEU HD21 3187 9.103 7.850 6.016 0.5374 -0.4671 -0.2031 218LEU HD22 3188 9.163 8.019 5.986 1.3676 -0.2430 -0.7612 218LEU HD23 3189 9.205 7.874 5.873 0.6188 2.0083 -1.9330 218LEU C 3190 8.913 8.136 6.162 0.4371 1.3020 0.1862 218LEU O 3191 9.013 8.111 6.230 -0.0144 0.1552 0.4403 219THR N 3192 8.836 8.246 6.174 -0.1908 0.5503 -0.3191 219THR HN 3193 8.758 8.258 6.114 -2.1713 1.0070 2.1380 219THR CA 3194 8.859 8.354 6.266 -0.7152 0.4988 0.6618 219THR HA 3195 8.965 8.377 6.264 -0.3308 -1.1669 -1.3246 219THR CB 3196 8.781 8.472 6.213 0.2602 0.5221 1.0864 219THR HB 3197 8.672 8.453 6.223 0.2539 0.3850 0.7840 219THR OG1 3198 8.815 8.494 6.074 0.2146 0.0615 0.0669 219THR HG1 3199 8.790 8.416 6.025 -0.6893 0.0196 0.5746 219THR CG2 3200 8.818 8.599 6.276 -0.0166 -0.3580 -0.3610 219THR HG21 3201 8.776 8.608 6.378 -0.4323 -0.5818 -0.5101 219THR HG22 3202 8.788 8.694 6.226 -1.3356 0.4362 1.8412 219THR HG23 3203 8.928 8.597 6.286 -0.0618 -0.0271 0.2259 219THR C 3204 8.824 8.329 6.406 0.6804 1.1062 -0.5416 219THR O 3205 8.894 8.362 6.503 0.1705 -0.1497 -0.1779 220CYS N 3206 8.713 8.253 6.422 0.0157 -0.0006 -0.2340 220CYS HN 3207 8.635 8.242 6.359 -1.7861 -0.6265 1.9761 220CYS CA 3208 8.693 8.189 6.551 0.5118 -0.5587 -0.2135 220CYS HA 3209 8.674 8.271 6.619 0.0454 -0.6255 -0.2617 220CYS CB 3210 8.560 8.114 6.559 0.0438 0.9342 -0.0021 220CYS HB1 3211 8.548 8.060 6.655 1.3011 -1.5452 -1.1429 220CYS HB2 3212 8.559 8.035 6.481 -1.5035 -0.3959 1.2938 220CYS SG 3213 8.403 8.218 6.567 -0.0009 0.1937 -0.0372 220CYS HG1 3214 8.397 8.269 6.445 -1.9613 -0.1386 -0.1158 220CYS C 3215 8.814 8.099 6.600 -0.2515 -0.0418 -1.3903 220CYS O 3216 8.867 8.114 6.712 0.0054 -0.4793 -0.0185 221TYR N 3217 8.850 8.003 6.516 -0.2532 -0.7332 1.3475 221TYR HN 3218 8.797 7.983 6.434 -1.9853 -0.5381 2.3850 221TYR CA 3219 8.954 7.907 6.534 -0.1249 0.3672 -0.0584 221TYR HA 3220 8.943 7.870 6.635 1.9064 -0.5707 -0.1358 221TYR CB 3221 8.944 7.781 6.438 -0.1964 -0.4900 0.3378 221TYR HB1 3222 9.040 7.725 6.447 0.1051 -0.2549 -1.1166 221TYR HB2 3223 8.944 7.828 6.337 0.2984 -0.1648 0.4876 221TYR CG 3224 8.832 7.682 6.474 0.1872 -0.4466 -0.2207 221TYR CD1 3225 8.797 7.628 6.604 -0.0192 0.2878 -0.5634 221TYR HD1 3226 8.861 7.653 6.687 -0.9540 -0.5682 0.4483 221TYR CE1 3227 8.671 7.564 6.622 0.0168 -0.0832 -0.8652 221TYR HE1 3228 8.636 7.539 6.721 -0.2359 2.6166 -0.1958 221TYR CZ 3229 8.583 7.559 6.520 -0.0670 0.0344 0.1100 221TYR OH 3230 8.455 7.511 6.539 0.0033 0.6346 -0.4062 221TYR HH 3231 8.412 7.553 6.464 1.2205 6.1153 1.5005 221TYR CD2 3232 8.746 7.647 6.364 -0.5347 0.3857 -0.4516 221TYR HD2 3233 8.776 7.691 6.269 -0.7449 -1.6821 -1.5318 221TYR CE2 3234 8.619 7.597 6.390 0.2492 0.6177 -0.0547 221TYR HE2 3235 8.552 7.592 6.306 -1.1777 1.5438 0.9888 221TYR C 3236 9.098 7.962 6.543 -0.0249 -0.8612 -0.3717 221TYR O 3237 9.178 7.919 6.622 -0.2528 -0.0588 0.3612 222PHE N 3238 9.122 8.080 6.477 -0.1998 0.5533 0.3144 222PHE HN 3239 9.052 8.107 6.411 -0.3523 1.0104 0.6680 222PHE CA 3240 9.238 8.162 6.508 0.5322 -0.2605 0.4337 222PHE HA 3241 9.321 8.094 6.496 -0.4059 -1.2910 -0.4664 222PHE CB 3242 9.259 8.271 6.397 0.5956 -0.0179 -0.8100 222PHE HB1 3243 9.164 8.325 6.378 -0.3366 -1.8508 -1.5455 222PHE HB2 3244 9.275 8.230 6.295 2.0645 -0.5693 -0.3877 222PHE CG 3245 9.375 8.356 6.418 0.2658 0.6395 0.0495 222PHE CD1 3246 9.363 8.493 6.446 0.2328 -0.0400 0.0197 222PHE HD1 3247 9.271 8.550 6.453 0.7465 0.6245 2.5898 222PHE CE1 3248 9.479 8.569 6.493 1.1037 0.6397 -0.0400 222PHE HE1 3249 9.465 8.661 6.548 -1.0946 0.3412 -0.0216 222PHE CZ 3250 9.605 8.506 6.490 0.4679 -0.7658 -0.4151 222PHE HZ 3251 9.691 8.560 6.526 1.3696 -3.3851 1.6969 222PHE CD2 3252 9.503 8.297 6.412 0.1696 -0.1581 0.9749 222PHE HD2 3253 9.523 8.195 6.385 1.6646 0.1212 0.9238 222PHE CE2 3254 9.616 8.373 6.451 0.1949 -0.0633 -1.0604 222PHE HE2 3255 9.713 8.326 6.458 0.5023 -0.0211 -3.8610 222PHE C 3256 9.249 8.214 6.653 0.6742 0.3521 0.0253 222PHE O 3257 9.353 8.196 6.716 -0.3694 0.1912 -0.5504 223PHE N 3258 9.141 8.280 6.697 -0.3814 0.2777 0.0848 223PHE HN 3259 9.060 8.272 6.641 -0.2246 0.6676 -0.2008 223PHE CA 3260 9.129 8.328 6.830 0.3662 0.5612 -0.4549 223PHE HA 3261 9.207 8.398 6.856 0.5678 0.5587 -1.0276 223PHE CB 3262 8.993 8.395 6.854 0.5643 0.1477 0.1932 223PHE HB1 3263 8.980 8.434 6.957 0.8407 0.2164 0.2031 223PHE HB2 3264 8.911 8.321 6.840 1.0825 -0.6461 1.2915 223PHE CG 3265 8.965 8.519 6.760 0.4369 -0.6674 0.0275 223PHE CD1 3266 8.842 8.563 6.704 0.0016 0.5677 0.6084 223PHE HD1 3267 8.760 8.494 6.717 0.3825 -0.0495 -0.1743 223PHE CE1 3268 8.826 8.669 6.619 0.6592 -0.1791 -0.4550 223PHE HE1 3269 8.730 8.690 6.575 1.2421 0.4167 -1.5177 223PHE CZ 3270 8.938 8.745 6.587 0.3279 0.0571 -0.0480 223PHE HZ 3271 8.930 8.834 6.526 1.4862 -1.0656 -1.9582 223PHE CD2 3272 9.075 8.603 6.729 -0.6821 -0.4804 -0.3695 223PHE HD2 3273 9.175 8.574 6.754 -0.5991 1.0270 1.2913 223PHE CE2 3274 9.065 8.713 6.640 0.0666 0.2964 1.1140 223PHE HE2 3275 9.153 8.771 6.617 0.0479 1.5752 3.9087 223PHE C 3276 9.142 8.223 6.941 0.1429 -0.4398 0.5817 223PHE O 3277 9.215 8.248 7.040 -0.3714 0.0933 0.4826 224ILE N 3278 9.084 8.104 6.924 0.3830 -0.4770 -0.4548 224ILE HN 3279 9.022 8.093 6.847 -0.1164 -1.1491 0.0335 224ILE CA 3280 9.104 7.981 7.008 0.1379 -0.6044 0.1241 224ILE HA 3281 9.086 8.006 7.112 -1.6216 -0.2157 -0.2329 224ILE CB 3282 8.997 7.881 6.974 0.2661 -0.6606 -0.0468 224ILE HB 3283 9.007 7.858 6.866 -1.6597 2.6880 -1.0840 224ILE CG2 3284 9.010 7.752 7.048 0.6995 -0.3400 -0.1282 224ILE HG21 3285 9.044 7.777 7.150 1.7627 0.0599 -0.5653 224ILE HG22 3286 9.091 7.697 6.995 3.3209 1.5514 1.6469 224ILE HG23 3287 8.924 7.683 7.059 -0.4155 1.1323 0.6948 224ILE CG1 3288 8.854 7.936 6.997 -0.1360 0.0552 -0.7466 224ILE HG11 3289 8.848 8.045 6.976 0.9329 0.1992 -0.3463 224ILE HG12 3290 8.825 7.911 7.101 -0.3727 -2.0837 -1.2857 224ILE CD 3291 8.757 7.856 6.913 0.3627 -0.4413 0.0205 224ILE HD1 3292 8.749 7.873 6.804 -0.9252 -0.2217 0.1318 224ILE HD2 3293 8.659 7.872 6.964 0.0299 -2.8141 0.2417 224ILE HD3 3294 8.764 7.747 6.934 0.2666 -0.5553 -0.5320 224ILE C 3295 9.238 7.912 7.010 0.5113 0.2173 0.4002 224ILE O 3296 9.299 7.877 7.112 -0.0837 -0.2164 -0.1861 225ALA N 3297 9.298 7.894 6.892 -0.7775 0.4490 0.4907 225ALA HN 3298 9.257 7.913 6.803 -1.6906 0.0883 0.8188 225ALA CA 3299 9.433 7.840 6.878 -0.5054 -0.1312 0.3153 225ALA HA 3300 9.435 7.742 6.923 2.3434 0.3592 1.4665 225ALA CB 3301 9.468 7.835 6.731 0.0977 0.2919 0.0523 225ALA HB1 3302 9.474 7.934 6.680 -0.0233 0.9292 1.2521 225ALA HB2 3303 9.407 7.763 6.673 2.2638 0.1247 -2.1790 225ALA HB3 3304 9.571 7.798 6.712 0.3657 0.8205 0.4548 225ALA C 3305 9.537 7.935 6.943 0.2804 -0.5116 -0.2977 225ALA O 3306 9.629 7.894 7.012 -0.9228 0.2848 0.0775 226GLN N 3307 9.516 8.070 6.930 0.0216 0.1102 -0.0338 226GLN HN 3308 9.447 8.107 6.868 0.1391 1.8330 0.7879 226GLN CA 3309 9.607 8.171 6.984 0.4537 0.0848 -0.1838 226GLN HA 3310 9.707 8.151 6.949 0.5755 2.5628 -1.5155 226GLN CB 3311 9.581 8.315 6.929 -0.5657 -1.3041 0.4799 226GLN HB1 3312 9.473 8.341 6.937 -0.3429 0.1390 -0.7765 226GLN HB2 3313 9.605 8.319 6.821 0.6683 -1.5480 0.7303 226GLN CG 3314 9.651 8.436 6.995 -0.6209 -0.0873 -0.4165 226GLN HG1 3315 9.761 8.420 6.996 -0.3756 1.4793 -0.1374 226GLN HG2 3316 9.623 8.452 7.101 -1.8250 0.9239 -0.8650 226GLN CD 3317 9.610 8.567 6.939 0.1304 -0.7323 1.0603 226GLN OE1 3318 9.498 8.618 6.957 -1.0753 0.5976 0.3111 226GLN NE2 3319 9.704 8.628 6.866 0.3734 0.0079 -0.7382 226GLN HE21 3320 9.687 8.725 6.847 1.4565 0.5042 0.6938 226GLN HE22 3321 9.767 8.561 6.826 0.4425 -0.7634 0.5875 226GLN C 3322 9.609 8.171 7.140 0.0888 -0.3774 -0.1686 226GLN O 3323 9.713 8.169 7.201 -0.0794 0.4245 0.3351 227THR N 3324 9.490 8.149 7.200 0.3161 0.0083 0.2695 227THR HN 3325 9.406 8.156 7.147 -0.9859 1.2700 2.3339 227THR CA 3326 9.468 8.114 7.338 -0.2841 0.1016 0.2335 227THR HA 3327 9.536 8.184 7.385 -0.3402 -0.1858 0.7381 227THR CB 3328 9.333 8.128 7.387 0.7133 -0.9177 0.0613 227THR HB 3329 9.264 8.062 7.331 -2.3597 1.6751 0.4739 227THR OG1 3330 9.277 8.261 7.370 0.2224 -0.1952 0.2613 227THR HG1 3331 9.245 8.261 7.279 1.5992 -1.6656 -0.2594 227THR CG2 3332 9.326 8.105 7.535 0.4887 -0.4646 0.1792 227THR HG21 3333 9.385 8.184 7.586 -3.8480 3.5413 -0.2845 227THR HG22 3334 9.351 8.003 7.569 -3.2286 -1.7789 -0.5855 227THR HG23 3335 9.220 8.108 7.567 0.2496 -1.0716 -0.5340 227THR C 3336 9.533 7.981 7.371 0.3061 0.3461 -0.1748 227THR O 3337 9.599 7.963 7.476 0.6719 -0.0271 0.0339 228ILE N 3338 9.515 7.873 7.291 -0.0161 -0.2333 0.3828 228ILE HN 3339 9.452 7.896 7.217 -0.5971 -0.8991 0.6566 228ILE CA 3340 9.550 7.736 7.323 0.1156 -0.2223 0.3784 228ILE HA 3341 9.535 7.724 7.429 -1.4979 0.6108 0.2784 228ILE CB 3342 9.476 7.625 7.237 -0.4529 -0.6850 -0.6091 228ILE HB 3343 9.489 7.653 7.131 2.3185 0.9390 0.0428 228ILE CG2 3344 9.534 7.487 7.251 0.0809 0.0641 0.1413 228ILE HG21 3345 9.639 7.484 7.214 0.6666 0.7643 1.6821 228ILE HG22 3346 9.471 7.427 7.181 -0.1919 0.3386 0.1530 228ILE HG23 3347 9.528 7.448 7.355 -1.1084 3.8884 1.6574 228ILE CG1 3348 9.327 7.619 7.273 -0.1745 0.2653 -0.5763 228ILE HG11 3349 9.273 7.555 7.199 -0.0821 -0.9131 0.3442 228ILE HG12 3350 9.301 7.727 7.275 0.0137 0.2981 0.7178 228ILE CD 3351 9.296 7.561 7.403 0.0448 0.2927 -0.8301 228ILE HD1 3352 9.186 7.556 7.418 0.1787 2.5863 1.5939 228ILE HD2 3353 9.328 7.625 7.488 0.3839 -0.3553 -0.4548 228ILE HD3 3354 9.348 7.464 7.420 -0.6785 -0.2194 -1.5228 228ILE C 3355 9.703 7.716 7.314 1.0878 0.1828 0.4243 228ILE O 3356 9.763 7.674 7.411 -0.1700 -0.1041 0.3698 229ALA N 3357 9.764 7.760 7.206 0.0639 0.2041 0.1745 229ALA HN 3358 9.706 7.811 7.144 1.5718 0.3815 -1.1339 229ALA CA 3359 9.911 7.768 7.188 0.2907 -0.0521 0.3078 229ALA HA 3360 9.949 7.673 7.220 -0.0382 0.3551 1.9914 229ALA CB 3361 9.956 7.789 7.052 -0.2846 -0.0661 -0.2082 229ALA HB1 3362 10.066 7.780 7.048 0.0340 2.9697 -1.1841 229ALA HB2 3363 9.933 7.893 7.020 -0.9310 0.6366 2.3173 229ALA HB3 3364 9.909 7.723 6.976 1.3356 -0.0953 -1.2274 229ALA C 3365 9.976 7.859 7.288 0.0631 0.2666 -0.4719 229ALA O 3366 10.077 7.824 7.354 0.4434 0.0778 -0.2222 230GLY N 3367 9.916 7.978 7.324 -0.3404 0.1513 0.5034 230GLY HN 3368 9.836 8.002 7.270 -2.4946 -1.9229 2.5799 230GLY CA 3369 9.986 8.078 7.409 -0.5265 -0.1731 0.0562 230GLY HA1 3370 9.936 8.173 7.402 -1.1404 -0.4412 0.6461 230GLY HA2 3371 10.088 8.088 7.378 -0.1384 0.5752 1.4909 230GLY C 3372 9.984 8.046 7.554 -0.2019 0.1360 -0.1117 230GLY O 3373 10.091 8.046 7.615 -0.1310 -0.2601 0.3470 231HSE N 3374 9.868 8.006 7.608 -0.1300 -0.0777 0.0281 231HSE HN 3375 9.782 7.995 7.558 -1.0505 0.5698 1.4208 231HSE CA 3376 9.850 7.988 7.754 0.2572 -0.2456 -0.1134 231HSE HA 3377 9.920 8.044 7.814 -1.7172 -1.8299 3.9729 231HSE CB 3378 9.710 8.049 7.799 0.3639 0.6291 -0.4415 231HSE HB1 3379 9.696 8.038 7.908 -0.9624 3.6529 -0.2056 231HSE HB2 3380 9.638 7.992 7.736 3.2132 -1.5081 -1.9985 231HSE ND1 3381 9.754 8.286 7.863 0.0616 -0.3636 -0.4270 231HSE CG 3382 9.698 8.193 7.777 -0.6590 -0.2123 0.3374 231HSE CE1 3383 9.754 8.402 7.804 0.2351 -0.2656 -0.4298 231HSE HE1 3384 9.796 8.493 7.846 -0.3190 0.3624 -1.1934 231HSE NE2 3385 9.697 8.391 7.678 -0.2555 -0.5566 -0.1588 231HSE HE2 3386 9.701 8.455 7.602 -0.0878 0.3170 0.5645 231HSE CD2 3387 9.654 8.260 7.664 -0.3362 0.2156 -0.5540 231HSE HD2 3388 9.617 8.228 7.568 0.9676 0.6060 -1.2097 231HSE C 3389 9.845 7.838 7.788 0.0795 -0.2218 0.6955 231HSE O 3390 9.808 7.751 7.706 -0.1295 -0.2656 0.0917 232PHE N 3391 9.888 7.796 7.908 -0.1692 0.8431 -0.8432 232PHE HN 3392 9.931 7.861 7.971 -2.0398 1.4121 -0.1085 232PHE CA 3393 9.880 7.653 7.951 -0.4627 -0.4346 -0.0795 232PHE HA 3394 9.909 7.594 7.865 -0.9836 -0.2371 -0.3974 232PHE CB 3395 9.973 7.630 8.070 0.0888 0.9199 -0.1433 232PHE HB1 3396 9.987 7.522 8.091 -0.3737 0.4958 -1.9237 232PHE HB2 3397 9.943 7.694 8.156 0.0291 3.1257 -1.7160 232PHE CG 3398 10.109 7.667 8.041 0.3198 -0.2426 0.8500 232PHE CD1 3399 10.169 7.780 8.100 0.3922 -1.0430 0.5209 232PHE HD1 3400 10.120 7.831 8.181 -0.7544 1.3557 -1.5608 232PHE CE1 3401 10.300 7.820 8.072 -0.2622 -0.1254 0.3124 232PHE HE1 3402 10.344 7.907 8.118 0.3969 -0.8202 1.0170 232PHE CZ 3403 10.376 7.744 7.980 0.2142 0.2245 0.0771 232PHE HZ 3404 10.478 7.775 7.966 0.8642 -1.0971 1.5419 232PHE CD2 3405 10.187 7.588 7.954 -0.2797 0.2238 -0.2645 232PHE HD2 3406 10.151 7.498 7.907 0.8461 0.5273 -1.7614 232PHE CE2 3407 10.315 7.630 7.926 -0.3332 -0.5649 -0.3330 232PHE HE2 3408 10.376 7.560 7.871 0.4202 0.7447 -1.2198 232PHE C 3409 9.743 7.612 7.994 -0.4796 -1.3991 -0.3026 232PHE O 3410 9.660 7.694 8.041 -0.3683 0.5381 0.4540 233ARG N 3411 9.711 7.492 7.973 0.1891 0.5306 -0.1831 233ARG HN 3412 9.788 7.433 7.950 -0.3984 0.3870 -1.9148 233ARG CA 3413 9.591 7.431 8.009 -0.1972 0.2119 -0.4792 233ARG HA 3414 9.514 7.494 7.966 0.5433 0.7291 -1.0791 233ARG CB 3415 9.567 7.290 7.939 0.6441 0.0984 0.6685 233ARG HB1 3416 9.468 7.253 7.974 -0.2623 0.9751 -0.8629 233ARG HB2 3417 9.643 7.219 7.978 0.1082 -2.2632 -2.2870 233ARG CG 3418 9.572 7.287 7.779 -0.3380 0.6897 0.0308 233ARG HG1 3419 9.565 7.177 7.771 -3.9491 0.8295 -0.4001 233ARG HG2 3420 9.673 7.314 7.741 -0.7990 2.3628 -0.1078 233ARG CD 3421 9.458 7.346 7.704 -0.2947 0.2022 0.3754 233ARG HD1 3422 9.365 7.291 7.730 -1.6484 0.4461 -3.4037 233ARG HD2 3423 9.482 7.327 7.597 -0.7308 0.7207 0.1810 233ARG NE 3424 9.459 7.491 7.723 0.3816 0.1573 -0.1908 233ARG HE 3425 9.379 7.535 7.762 0.0631 -1.8792 1.6488 233ARG CZ 3426 9.546 7.580 7.683 -0.1474 0.4671 0.1496 233ARG NH1 3427 9.653 7.537 7.624 0.0455 -0.0944 0.4834 233ARG HH11 3428 9.647 7.442 7.593 -1.8490 0.4444 -0.9691 233ARG HH12 3429 9.713 7.603 7.577 0.7637 -0.9506 0.1526 233ARG NH2 3430 9.522 7.704 7.718 0.0596 0.3891 0.5544 233ARG HH21 3431 9.441 7.719 7.774 -0.2142 0.5424 0.1219 233ARG HH22 3432 9.600 7.764 7.699 0.8254 -1.1444 -1.6006 233ARG C 3433 9.555 7.434 8.161 -0.3576 0.0122 -0.2179 233ARG O 3434 9.641 7.423 8.251 -0.5672 -0.5376 0.4658 234LYS N 3435 9.428 7.451 8.188 0.1615 0.0613 -0.3344 234LYS HN 3436 9.364 7.459 8.112 -0.3329 1.0629 0.1716 234LYS CA 3437 9.378 7.454 8.323 0.2608 -0.0658 -0.1244 234LYS HA 3438 9.434 7.516 8.392 1.2694 -1.3677 0.2710 234LYS CB 3439 9.244 7.533 8.324 0.4899 0.5490 -0.0478 234LYS HB1 3440 9.200 7.547 8.426 -0.1220 0.6460 -0.3175 234LYS HB2 3441 9.166 7.491 8.257 -0.2228 1.9564 -0.1393 234LYS CG 3442 9.245 7.678 8.255 -0.2179 0.1674 -0.1071 234LYS HG1 3443 9.156 7.739 8.283 -0.1887 0.2094 -0.1061 234LYS HG2 3444 9.251 7.663 8.146 -1.9793 -2.8953 0.0905 234LYS CD 3445 9.364 7.764 8.296 0.2031 -0.5918 -0.0655 234LYS HD1 3446 9.359 7.865 8.251 0.3852 -1.9426 -3.4560 234LYS HD2 3447 9.456 7.721 8.252 0.3195 0.5427 -0.9580 234LYS CE 3448 9.394 7.771 8.447 -0.3524 0.2666 -0.0408 234LYS HE1 3449 9.488 7.825 8.471 -1.6163 1.6630 2.1054 234LYS HE2 3450 9.412 7.680 8.507 0.0504 1.0838 1.1306 234LYS NZ 3451 9.297 7.844 8.523 0.0180 0.5996 0.5323 234LYS HZ1 3452 9.328 7.859 8.621 -2.0644 2.9303 0.9441 234LYS HZ2 3453 9.207 7.792 8.526 -0.1014 0.7065 -0.6422 234LYS HZ3 3454 9.284 7.940 8.486 3.4453 0.3618 -1.7133 234LYS C 3455 9.363 7.322 8.386 0.8813 -0.5666 0.2901 234LYS O 3456 9.350 7.218 8.326 0.2349 0.6259 0.5112 235GLU N 3457 9.361 7.321 8.526 -0.1154 -0.8220 0.6988 235GLU HN 3458 9.367 7.404 8.582 -0.3501 -0.5969 0.3952 235GLU CA 3459 9.373 7.199 8.602 0.1278 -0.3619 -0.2737 235GLU HA 3460 9.457 7.144 8.565 -0.1152 -1.1850 0.3628 235GLU CB 3461 9.407 7.237 8.743 0.0352 0.0937 -0.4308 235GLU HB1 3462 9.394 7.151 8.813 -0.2670 1.3138 1.0534 235GLU HB2 3463 9.344 7.317 8.787 0.0558 -0.0899 -0.0621 235GLU CG 3464 9.564 7.269 8.753 0.3438 0.0425 0.5545 235GLU HG1 3465 9.600 7.341 8.676 0.2550 -0.7006 -0.1936 235GLU HG2 3466 9.615 7.171 8.750 1.4830 0.6069 -2.3114 235GLU CD 3467 9.599 7.330 8.886 -0.5502 -0.4312 -0.5122 235GLU OE1 3468 9.677 7.430 8.882 0.6948 -0.0834 -0.6330 235GLU OE2 3469 9.559 7.278 8.993 -0.1760 0.5816 0.1773 235GLU C 3470 9.248 7.109 8.596 0.3074 -0.3709 -0.1495 235GLU O 3471 9.145 7.138 8.536 0.0350 0.0538 -0.2493 236ARG N 3472 9.258 6.990 8.665 0.4059 -0.8336 0.0823 236ARG HN 3473 9.342 6.954 8.705 0.5719 -1.3323 -0.6892 236ARG CA 3474 9.154 6.890 8.678 -0.0518 -0.5329 0.1778 236ARG HA 3475 9.198 6.824 8.752 2.1309 1.7930 1.1049 236ARG CB 3476 9.009 6.933 8.731 -0.3791 -0.3484 -0.7933 236ARG HB1 3477 8.953 6.837 8.734 -1.6557 0.2475 -3.0671 236ARG HB2 3478 8.964 6.999 8.654 -1.0653 -2.0795 -1.9535 236ARG CG 3479 9.001 6.982 8.878 0.5029 0.5092 0.4113 236ARG HG1 3480 9.053 6.903 8.936 2.0542 1.7563 0.8025 236ARG HG2 3481 8.896 6.994 8.914 0.7810 -0.0785 1.4469 236ARG CD 3482 9.073 7.109 8.917 -0.1156 0.1940 -0.4241 236ARG HD1 3483 9.184 7.114 8.917 -0.1416 1.8203 1.2014 236ARG HD2 3484 9.052 7.120 9.026 1.4060 -2.1609 0.1855 236ARG NE 3485 9.010 7.226 8.840 -0.1725 0.3723 -0.4836 236ARG HE 3486 8.929 7.207 8.784 -0.9580 -1.7886 1.2781 236ARG CZ 3487 9.047 7.353 8.850 -0.8442 0.1318 -0.2723 236ARG NH1 3488 9.146 7.391 8.925 -0.0116 -0.1118 0.5142 236ARG HH11 3489 9.193 7.320 8.978 0.8176 0.2153 0.2226 236ARG HH12 3490 9.171 7.487 8.928 -1.7020 0.3529 0.5006 236ARG NH2 3491 8.976 7.444 8.788 0.3374 1.1306 -0.1300 236ARG HH21 3492 8.898 7.412 8.735 1.4560 -0.3216 -0.9530 236ARG HH22 3493 8.998 7.542 8.793 0.6035 1.0761 -0.2087 236ARG C 3494 9.148 6.813 8.550 -0.6289 -0.1008 0.2612 236ARG O 3495 9.098 6.848 8.445 -0.5717 0.2130 0.5909 237ILE N 3496 9.202 6.688 8.556 0.1496 1.2145 1.0541 237ILE HN 3497 9.244 6.656 8.640 0.5639 0.4372 0.5632 237ILE CA 3498 9.221 6.594 8.448 -0.0464 0.3977 0.5139 237ILE HA 3499 9.280 6.653 8.379 1.2981 -1.9098 -0.4012 237ILE CB 3500 9.320 6.479 8.481 0.4392 0.0555 -0.3395 237ILE HB 3501 9.414 6.517 8.528 0.3139 -0.2558 0.1740 237ILE CG2 3502 9.250 6.394 8.593 0.4611 -0.5298 0.3373 237ILE HG21 3503 9.184 6.451 8.662 -0.9398 -2.9126 1.0538 237ILE HG22 3504 9.326 6.345 8.657 2.3514 1.4795 -0.2268 237ILE HG23 3505 9.187 6.318 8.543 -2.0814 1.4082 0.3832 237ILE CG1 3506 9.360 6.376 8.367 -0.3698 0.9256 0.2232 237ILE HG11 3507 9.264 6.342 8.322 -0.3675 1.1688 0.0321 237ILE HG12 3508 9.423 6.288 8.393 -3.1020 -0.8452 1.4216 237ILE CD 3509 9.432 6.441 8.242 0.6545 0.3307 0.5962 237ILE HD1 3510 9.543 6.442 8.248 0.7895 -0.1749 -1.1490 237ILE HD2 3511 9.392 6.544 8.235 1.3654 0.5466 -0.5783 237ILE HD3 3512 9.400 6.377 8.157 -0.7107 2.3657 -0.5194 237ILE C 3513 9.092 6.561 8.374 0.4725 0.3076 -0.6673 237ILE O 3514 9.075 6.549 8.255 -0.3013 -1.0868 -0.1058 238GLU N 3515 8.987 6.528 8.452 -0.9104 -0.3211 0.2049 238GLU HN 3516 9.002 6.521 8.551 3.4759 0.8461 -0.1723 238GLU CA 3517 8.857 6.498 8.395 0.4547 0.6483 0.2668 238GLU HA 3518 8.862 6.429 8.312 -2.0123 1.6442 -0.8031 238GLU CB 3519 8.760 6.428 8.501 -0.2368 -0.3537 -0.7730 238GLU HB1 3520 8.769 6.485 8.596 0.0233 0.7585 -1.4570 238GLU HB2 3521 8.799 6.327 8.529 0.3773 0.6129 2.1709 238GLU CG 3522 8.612 6.398 8.467 -0.2134 0.5788 0.3329 238GLU HG1 3523 8.605 6.328 8.382 1.6713 -0.1721 0.7413 238GLU HG2 3524 8.565 6.493 8.435 -1.0640 -0.8436 -2.9425 238GLU CD 3525 8.539 6.340 8.591 -0.2857 0.4589 0.5575 238GLU OE1 3526 8.611 6.278 8.672 -0.7296 -0.1171 -0.4734 238GLU OE2 3527 8.415 6.343 8.600 -0.6794 0.1030 0.4837 238GLU C 3528 8.782 6.612 8.329 0.1735 -0.3142 -0.8785 238GLU O 3529 8.725 6.600 8.225 -0.0548 0.1773 -0.2752 239GLY N 3530 8.793 6.730 8.386 0.1254 0.1357 0.1607 239GLY HN 3531 8.840 6.733 8.474 -0.8713 -1.7285 0.8254 239GLY CA 3532 8.738 6.849 8.324 0.4715 -0.2270 0.0402 239GLY HA1 3533 8.753 6.931 8.393 0.0776 1.4460 -1.7938 239GLY HA2 3534 8.634 6.825 8.305 0.6906 -1.6356 0.4668 239GLY C 3535 8.800 6.878 8.192 -0.6190 0.5515 0.1145 239GLY O 3536 8.741 6.899 8.089 0.4025 -0.1355 -0.0169 240LEU N 3537 8.932 6.873 8.196 -0.2322 -0.2596 -0.1058 240LEU HN 3538 8.969 6.849 8.285 -1.0520 -3.2116 -0.4417 240LEU CA 3539 9.020 6.893 8.078 -0.7382 -0.4192 -0.1624 240LEU HA 3540 8.990 6.992 8.047 -1.0032 -0.2266 0.6736 240LEU CB 3541 9.171 6.881 8.116 0.1524 -0.4654 0.0698 240LEU HB1 3542 9.188 6.781 8.160 -3.2680 -0.8681 0.6732 240LEU HB2 3543 9.190 6.951 8.200 0.7538 0.1401 -0.5495 240LEU CG 3544 9.279 6.910 8.005 -0.3299 0.4912 -0.0176 240LEU HG 3545 9.279 6.818 7.942 -1.3031 -0.1462 0.8681 240LEU CD1 3546 9.268 7.037 7.912 -1.3457 0.5059 0.5138 240LEU HD11 3547 9.184 7.028 7.839 -1.3902 0.7879 0.5292 240LEU HD12 3548 9.355 7.054 7.845 -0.8456 0.6336 1.1886 240LEU HD13 3549 9.278 7.134 7.965 0.7829 -0.0717 1.2440 240LEU CD2 3550 9.423 6.914 8.062 -0.1542 -0.3866 -0.0904 240LEU HD21 3551 9.442 7.010 8.114 1.5820 -0.6640 -0.1531 240LEU HD22 3552 9.499 6.915 7.982 0.0417 -0.9804 0.0870 240LEU HD23 3553 9.450 6.830 8.129 -1.7506 -0.9212 -0.0780 240LEU C 3554 8.986 6.787 7.964 -0.5970 0.3600 -0.6065 240LEU O 3555 8.985 6.827 7.849 -0.4965 -0.0511 0.3225 241ARG N 3556 8.962 6.656 8.002 -0.0150 -0.2299 -0.4954 241ARG HN 3557 8.974 6.623 8.095 1.4191 1.8878 0.1277 241ARG CA 3558 8.912 6.565 7.901 0.3832 -0.7228 0.1141 241ARG HA 3559 8.990 6.567 7.825 -0.6806 0.3538 -0.9984 241ARG CB 3560 8.892 6.431 7.966 0.0111 0.1116 -0.3856 241ARG HB1 3561 8.833 6.371 7.893 -1.0210 -1.0436 1.3380 241ARG HB2 3562 8.843 6.417 8.064 1.6016 0.1257 0.4391 241ARG CG 3563 9.030 6.361 7.994 0.1779 0.0455 -0.4469 241ARG HG1 3564 9.013 6.276 8.063 -1.1588 -0.7093 -1.6339 241ARG HG2 3565 9.107 6.423 8.043 1.8198 -1.6992 -0.7017 241ARG CD 3566 9.098 6.312 7.868 -0.8178 -0.0724 0.0457 241ARG HD1 3567 9.130 6.395 7.802 1.0579 0.1905 1.1837 241ARG HD2 3568 9.037 6.240 7.809 1.5222 -2.1756 0.0071 241ARG NE 3569 9.226 6.239 7.922 0.6686 -0.1520 -0.0298 241ARG HE 3570 9.209 6.177 7.999 -0.1197 2.0406 1.6677 241ARG CZ 3571 9.347 6.273 7.891 -0.8517 0.2495 -0.1280 241ARG NH1 3572 9.379 6.355 7.790 0.5849 -0.2366 0.1746 241ARG HH11 3573 9.304 6.368 7.725 0.1861 -0.3315 0.6087 241ARG HH12 3574 9.466 6.336 7.746 1.3726 0.1404 1.5186 241ARG NH2 3575 9.448 6.222 7.956 -0.2177 -0.0580 -0.4602 241ARG HH21 3576 9.427 6.163 8.033 0.2217 2.6461 1.9146 241ARG HH22 3577 9.535 6.255 7.920 -0.2982 -2.6005 -3.3518 241ARG C 3578 8.784 6.616 7.830 0.9355 -0.0865 0.7738 241ARG O 3579 8.773 6.600 7.707 0.1258 0.5097 0.4861 242LYS N 3580 8.684 6.666 7.906 -0.0770 -0.4340 0.2079 242LYS HN 3581 8.686 6.665 8.006 0.6581 -0.0635 0.2028 242LYS CA 3582 8.560 6.716 7.856 -0.1794 -0.2858 -0.1192 242LYS HA 3583 8.508 6.642 7.797 0.0679 -1.2949 0.8948 242LYS CB 3584 8.462 6.756 7.975 -0.7326 0.4295 0.9577 242LYS HB1 3585 8.524 6.813 8.048 -0.6595 1.1257 0.3589 242LYS HB2 3586 8.432 6.661 8.026 -0.5719 -0.7649 -1.0617 242LYS CG 3587 8.342 6.846 7.950 0.5982 -0.1516 -0.0550 242LYS HG1 3588 8.282 6.800 7.869 0.8423 -1.7939 0.6649 242LYS HG2 3589 8.364 6.944 7.903 0.3208 0.6136 1.3473 242LYS CD 3590 8.264 6.874 8.074 0.3887 0.2069 -0.5353 242LYS HD1 3591 8.231 6.778 8.118 2.6406 -0.9114 -1.1611 242LYS HD2 3592 8.172 6.932 8.049 0.0378 -0.1103 -0.0017 242LYS CE 3593 8.336 6.962 8.174 0.2041 0.5095 0.0605 242LYS HE1 3594 8.360 7.065 8.140 -2.4108 0.4734 -2.2775 242LYS HE2 3595 8.430 6.910 8.204 -1.3020 -1.5643 1.5067 242LYS NZ 3596 8.257 6.979 8.295 -0.2442 0.3996 -0.3110 242LYS HZ1 3597 8.200 6.897 8.322 -0.5079 1.1380 1.5701 242LYS HZ2 3598 8.192 7.059 8.277 1.6316 1.9426 -0.5352 242LYS HZ3 3599 8.324 6.990 8.374 0.6206 1.2690 -1.1323 242LYS C 3600 8.582 6.838 7.766 -0.2247 -0.3056 -0.1839 242LYS O 3601 8.524 6.849 7.660 0.2851 0.5822 -0.0343 243ARG N 3602 8.672 6.928 7.809 -0.0978 0.5016 0.4192 243ARG HN 3603 8.699 6.919 7.905 0.2028 0.3906 0.3275 243ARG CA 3604 8.720 7.033 7.732 -0.1553 0.1281 0.5661 243ARG HA 3605 8.630 7.090 7.712 0.8943 1.6369 -0.0619 243ARG CB 3606 8.816 7.110 7.812 0.3061 0.6856 0.8067 243ARG HB1 3607 8.872 7.181 7.748 0.1226 0.9556 0.9470 243ARG HB2 3608 8.889 7.032 7.845 1.1136 0.3648 -1.5689 243ARG CG 3609 8.762 7.192 7.927 0.4732 -0.4902 0.0850 243ARG HG1 3610 8.711 7.123 7.997 1.1477 -1.5698 -0.4685 243ARG HG2 3611 8.686 7.268 7.899 1.5476 0.5816 -0.0507 243ARG CD 3612 8.874 7.264 7.986 0.1166 -0.1031 -0.2834 243ARG HD1 3613 8.879 7.370 7.953 -0.2741 -0.1863 -0.6234 243ARG HD2 3614 8.967 7.212 7.956 1.0331 1.1674 0.2402 243ARG NE 3615 8.862 7.269 8.138 0.4735 -0.3537 0.9252 243ARG HE 3616 8.779 7.226 8.174 -1.1388 1.8802 0.0925 243ARG CZ 3617 8.966 7.238 8.214 0.2977 -0.4655 -0.7179 243ARG NH1 3618 9.090 7.249 8.172 -0.0791 -0.1262 -0.3525 243ARG HH11 3619 9.110 7.321 8.105 0.5611 -1.7770 -2.0087 243ARG HH12 3620 9.167 7.210 8.221 -1.5651 -2.6457 0.1685 243ARG NH2 3621 8.958 7.188 8.338 -0.3430 -0.1786 0.2731 243ARG HH21 3622 9.045 7.180 8.388 1.3464 0.0119 -2.4296 243ARG HH22 3623 8.869 7.173 8.380 -0.9475 0.5026 -0.7436 243ARG C 3624 8.775 6.994 7.597 0.4327 0.1992 0.1382 243ARG O 3625 8.731 7.047 7.495 0.0941 -0.2573 0.1473 244ARG N 3626 8.864 6.889 7.600 -0.8527 -0.2579 -0.5889 244ARG HN 3627 8.890 6.846 7.685 -1.5805 -1.6933 -1.0643 244ARG CA 3628 8.925 6.837 7.480 0.2083 0.4043 0.0401 244ARG HA 3629 8.974 6.921 7.432 2.0732 -1.2421 -1.0698 244ARG CB 3630 9.034 6.733 7.510 0.5959 -0.3698 0.7689 244ARG HB1 3631 9.073 6.687 7.416 0.5058 1.0585 -0.0026 244ARG HB2 3632 9.009 6.649 7.578 -0.5066 1.5752 2.8842 244ARG CG 3633 9.162 6.796 7.571 -0.6913 -1.0983 0.4995 244ARG HG1 3634 9.135 6.870 7.649 2.2612 1.6926 -0.9431 244ARG HG2 3635 9.205 6.860 7.491 -0.3285 -2.2103 -0.2234 244ARG CD 3636 9.264 6.695 7.617 -0.3839 0.6521 0.8745 244ARG HD1 3637 9.240 6.640 7.711 0.0234 -1.3524 -0.1345 244ARG HD2 3638 9.358 6.748 7.644 -0.1241 1.1284 -0.8895 244ARG NE 3639 9.298 6.594 7.508 0.1172 -0.1617 0.4312 244ARG HE 3640 9.279 6.496 7.520 -0.1330 -0.1656 0.0057 244ARG CZ 3641 9.366 6.618 7.398 0.3815 0.7305 0.1523 244ARG NH1 3642 9.421 6.733 7.368 0.1679 -0.1084 -0.1668 244ARG HH11 3643 9.424 6.798 7.444 1.3022 1.5020 -1.5015 244ARG HH12 3644 9.492 6.728 7.298 -0.0098 -0.5659 -0.3161 244ARG NH2 3645 9.379 6.525 7.307 -0.7387 1.3763 0.1951 244ARG HH21 3646 9.332 6.437 7.306 0.8721 0.4221 2.0126 244ARG HH22 3647 9.419 6.554 7.220 0.7800 0.1755 0.4553 244ARG C 3648 8.819 6.780 7.382 0.4482 0.0905 -0.1672 244ARG O 3649 8.825 6.797 7.260 0.0728 0.7625 -0.5449 245ARG N 3650 8.732 6.697 7.444 0.7569 0.4402 0.4208 245ARG HN 3651 8.738 6.680 7.542 -0.6993 1.4503 0.7002 245ARG CA 3652 8.624 6.624 7.375 0.1039 -0.1438 -0.1462 245ARG HA 3653 8.667 6.583 7.285 -0.6712 0.4819 -0.8161 245ARG CB 3654 8.569 6.498 7.454 0.2779 -0.0304 -0.4514 245ARG HB1 3655 8.492 6.443 7.395 0.1812 2.0455 -2.3999 245ARG HB2 3656 8.527 6.522 7.554 -0.5604 1.4561 -1.1259 245ARG CG 3657 8.684 6.397 7.479 0.3411 -0.2224 0.6676 245ARG HG1 3658 8.776 6.436 7.528 -0.3019 2.9087 -0.3581 245ARG HG2 3659 8.706 6.341 7.385 0.5158 2.4339 -0.9759 245ARG CD 3660 8.647 6.291 7.590 -0.6298 -0.2214 0.1342 245ARG HD1 3661 8.551 6.250 7.552 -0.0666 -0.0747 -1.4975 245ARG HD2 3662 8.633 6.353 7.682 -0.1839 -2.0280 1.4785 245ARG NE 3663 8.757 6.196 7.599 -0.3460 -0.2732 0.2722 245ARG HE 3664 8.841 6.215 7.548 -1.3263 -1.2512 -1.7871 245ARG CZ 3665 8.759 6.091 7.682 -0.2374 0.0494 -0.4579 245ARG NH1 3666 8.667 6.071 7.771 -0.1794 0.0883 0.3895 245ARG HH11 3667 8.584 6.127 7.770 -0.4899 -0.2796 -2.7777 245ARG HH12 3668 8.669 5.979 7.809 1.6494 -0.9504 -1.9924 245ARG NH2 3669 8.864 6.011 7.692 -0.2966 0.0591 -0.7289 245ARG HH21 3670 8.917 5.998 7.608 0.4580 -0.8354 -0.1287 245ARG HH22 3671 8.866 5.948 7.770 0.1405 1.0993 0.1267 245ARG C 3672 8.524 6.710 7.306 0.0256 0.2841 1.3971 245ARG O 3673 8.494 6.690 7.185 -0.4618 -0.2030 -0.0789 246LEU N 3674 8.481 6.813 7.371 0.1438 -0.0226 -0.1475 246LEU HN 3675 8.510 6.829 7.466 -0.2404 -0.7223 0.1013 246LEU CA 3676 8.377 6.899 7.315 0.1078 0.0991 -0.2381 246LEU HA 3677 8.313 6.844 7.247 1.5686 -0.2421 -1.4065 246LEU CB 3678 8.309 6.962 7.442 0.4003 0.8751 -0.2084 246LEU HB1 3679 8.385 7.013 7.505 1.2217 -0.2605 -0.2407 246LEU HB2 3680 8.263 6.875 7.493 2.1389 0.3083 0.4866 246LEU CG 3681 8.203 7.071 7.417 -0.4983 0.8776 0.0997 246LEU HG 3682 8.249 7.165 7.380 0.5433 0.7643 1.0572 246LEU CD1 3683 8.093 7.014 7.333 -0.0453 -0.2072 0.1394 246LEU HD11 3684 8.011 7.087 7.345 -1.1350 -1.4440 0.4442 246LEU HD12 3685 8.055 6.913 7.361 0.6726 -0.3702 0.5716 246LEU HD13 3686 8.127 7.014 7.227 -1.9462 0.1046 -0.4983 246LEU CD2 3687 8.139 7.109 7.551 0.0240 0.4001 -0.1522 246LEU HD21 3688 8.059 7.183 7.528 -0.5381 -0.7573 -2.0940 246LEU HD22 3689 8.210 7.152 7.626 0.4706 0.3931 -0.5700 246LEU HD23 3690 8.095 7.015 7.590 1.4177 -1.3987 -2.6212 246LEU C 3691 8.433 7.003 7.219 -0.4986 -0.7919 -0.2388 246LEU O 3692 8.360 7.051 7.130 -0.0549 -0.6190 0.1922 247LEU N 3693 8.558 7.038 7.223 -0.3922 -0.0802 0.1135 247LEU HN 3694 8.621 7.009 7.295 0.6743 0.9538 -0.3596 247LEU CA 3695 8.621 7.107 7.109 0.5369 -0.2383 -0.4349 247LEU HA 3696 8.557 7.193 7.094 0.5007 0.0775 1.2329 247LEU CB 3697 8.756 7.169 7.160 0.0791 1.0303 0.4734 247LEU HB1 3698 8.823 7.089 7.199 0.6429 1.1968 -0.1365 247LEU HB2 3699 8.739 7.241 7.243 -0.9135 0.4534 0.7966 247LEU CG 3700 8.834 7.258 7.061 -0.0986 0.0886 -0.6419 247LEU HG 3701 8.837 7.217 6.958 0.5836 -0.5025 -0.3924 247LEU CD1 3702 8.782 7.397 7.032 0.0603 -0.2165 0.6720 247LEU HD11 3703 8.675 7.396 7.000 -0.2006 -1.4261 1.5106 247LEU HD12 3704 8.849 7.441 6.956 -0.9226 0.0214 -0.0802 247LEU HD13 3705 8.791 7.454 7.128 -1.5034 0.4026 0.4844 247LEU CD2 3706 8.978 7.259 7.120 0.1085 -0.0745 0.1634 247LEU HD21 3707 8.972 7.297 7.224 1.0814 2.3361 -0.6115 247LEU HD22 3708 9.053 7.322 7.068 -0.6868 0.8502 0.1106 247LEU HD23 3709 9.009 7.153 7.133 -0.1275 0.0264 1.7229 247LEU C 3710 8.643 7.022 6.991 0.0444 -0.4801 0.1625 247LEU O 3711 8.625 7.057 6.879 0.0132 -0.3411 0.0420 248SER N 3712 8.673 6.888 7.012 0.5197 0.3751 0.7193 248SER HN 3713 8.675 6.846 7.103 -2.2093 0.7458 1.0539 248SER CA 3714 8.694 6.785 6.905 0.2207 -0.0743 0.1240 248SER HA 3715 8.773 6.828 6.844 1.1627 0.0880 1.4091 248SER CB 3716 8.755 6.658 6.957 -0.0785 0.6499 -0.1016 248SER HB1 3717 8.774 6.576 6.884 1.6551 0.9883 -0.0733 248SER HB2 3718 8.683 6.607 7.025 -1.6123 -0.7853 -2.6345 248SER OG 3719 8.881 6.686 7.013 -0.1076 0.3002 -0.5031 248SER HG1 3720 8.859 6.728 7.096 -3.6338 1.3841 -1.8080 248SER C 3721 8.585 6.753 6.814 -0.3397 -0.4978 0.3115 248SER O 3722 8.604 6.750 6.694 -0.2976 0.4242 -0.1213 249ILE N 3723 8.466 6.734 6.867 0.8623 -0.4126 -0.2446 249ILE HN 3724 8.452 6.727 6.966 -2.3624 0.7870 -0.4744 249ILE CA 3725 8.350 6.702 6.781 -0.3852 0.2927 0.4282 249ILE HA 3726 8.389 6.612 6.735 -1.7332 -1.0418 1.7283 249ILE CB 3727 8.219 6.650 6.859 0.0632 -0.2166 0.7173 249ILE HB 3728 8.242 6.552 6.907 2.1515 -0.1486 -0.0464 249ILE CG2 3729 8.197 6.730 6.990 -0.5602 -0.2527 0.1732 249ILE HG21 3730 8.220 6.838 6.980 -0.8385 0.2665 3.8276 249ILE HG22 3731 8.258 6.690 7.073 1.0225 -0.2659 -0.9501 249ILE HG23 3732 8.092 6.706 7.018 0.0607 -2.2482 0.9505 249ILE CG1 3733 8.091 6.631 6.771 0.8544 0.4992 -0.0588 249ILE HG11 3734 8.069 6.730 6.725 -1.5166 -0.0228 -0.1869 249ILE HG12 3735 8.008 6.610 6.842 0.3491 3.4585 0.3677 249ILE CD 3736 8.120 6.526 6.657 -0.5954 -1.1016 -0.7164 249ILE HD1 3737 8.136 6.425 6.699 -0.6431 -2.2228 -3.2413 249ILE HD2 3738 8.209 6.567 6.605 -1.0051 1.9724 0.7549 249ILE HD3 3739 8.036 6.517 6.585 0.3715 0.2593 -2.0828 249ILE C 3740 8.316 6.813 6.682 0.2771 0.4140 -0.6072 249ILE O 3741 8.287 6.800 6.562 -0.0395 0.2400 0.1580 250ILE N 3742 8.315 6.936 6.736 -0.4125 0.5828 0.1951 250ILE HN 3743 8.335 6.950 6.833 -1.8396 1.7315 0.3523 250ILE CA 3744 8.293 7.054 6.654 0.6435 -0.0979 -0.7078 250ILE HA 3745 8.209 7.033 6.589 1.8669 -2.1890 -1.7411 250ILE CB 3746 8.246 7.182 6.743 0.9329 0.7225 -0.1970 250ILE HB 3747 8.325 7.218 6.813 -0.1079 2.8586 -0.0276 250ILE CG2 3748 8.207 7.298 6.646 0.4014 0.1010 0.2575 250ILE HG21 3749 8.202 7.389 6.710 0.4547 -0.0478 0.4730 250ILE HG22 3750 8.110 7.287 6.594 0.4456 1.0446 -0.0411 250ILE HG23 3751 8.289 7.314 6.572 1.1597 1.2875 1.2891 250ILE CG1 3752 8.127 7.147 6.843 0.3126 -0.2228 -0.0503 250ILE HG11 3753 8.096 7.246 6.881 1.0972 -0.4289 1.2052 250ILE HG12 3754 8.159 7.079 6.925 0.3760 0.7305 0.7179 250ILE CD 3755 8.008 7.070 6.776 -0.0243 -0.3204 0.3911 250ILE HD1 3756 7.916 7.051 6.836 -1.2940 0.3152 -1.2671 250ILE HD2 3757 8.041 6.967 6.751 0.4515 -0.2355 0.6533 250ILE HD3 3758 7.974 7.116 6.681 -1.1639 -1.5519 0.1803 250ILE C 3759 8.395 7.083 6.554 -0.4510 -0.8942 -0.0788 250ILE O 3760 8.368 7.119 6.436 0.7366 -0.2766 0.2254 251VAL N 3761 8.526 7.058 6.594 0.0072 0.2218 -0.7037 251VAL HN 3762 8.555 7.030 6.685 -0.6911 -0.4338 -0.6658 251VAL CA 3763 8.640 7.068 6.503 -0.7481 -0.2457 0.2477 251VAL HA 3764 8.646 7.165 6.455 -0.2967 0.8901 2.4602 251VAL CB 3765 8.766 7.062 6.577 -0.7802 0.1286 0.5849 251VAL HB 3766 8.759 6.993 6.663 -1.4310 -4.0590 -2.5413 251VAL CG1 3767 8.891 7.017 6.486 0.6185 -0.4512 0.5111 251VAL HG11 3768 8.983 7.049 6.540 0.2142 -0.0106 0.9539 251VAL HG12 3769 8.882 7.084 6.398 -1.3640 -0.5213 0.6287 251VAL HG13 3770 8.874 6.909 6.466 -0.7773 0.0882 -1.4650 251VAL CG2 3771 8.779 7.204 6.629 0.3790 -0.4818 0.1178 251VAL HG21 3772 8.785 7.277 6.546 -0.8297 -1.8386 -1.2350 251VAL HG22 3773 8.876 7.216 6.682 1.2964 3.0938 -2.0224 251VAL HG23 3774 8.696 7.227 6.699 1.1583 1.7458 0.3760 251VAL C 3775 8.632 6.968 6.391 0.7746 0.5578 0.5925 251VAL O 3776 8.637 7.006 6.271 -0.0113 -0.1305 -0.2903 252VAL N 3777 8.620 6.835 6.420 0.2602 -0.0799 0.7210 252VAL HN 3778 8.615 6.799 6.513 -0.9345 0.0947 0.7489 252VAL CA 3779 8.630 6.726 6.318 -0.0969 -0.1753 0.3879 252VAL HA 3780 8.727 6.728 6.270 -0.6275 1.2158 -0.6885 252VAL CB 3781 8.615 6.586 6.376 0.7490 -1.1608 -0.8409 252VAL HB 3782 8.525 6.573 6.440 0.9224 -0.8581 -0.5359 252VAL CG1 3783 8.613 6.481 6.271 0.2768 0.2911 0.7936 252VAL HG11 3784 8.628 6.383 6.322 -0.9641 0.9885 2.5961 252VAL HG12 3785 8.692 6.482 6.193 -0.0149 0.1513 0.4932 252VAL HG13 3786 8.515 6.482 6.218 0.2648 0.1116 0.8096 252VAL CG2 3787 8.741 6.566 6.464 0.6024 0.1715 -0.3217 252VAL HG21 3788 8.732 6.467 6.514 0.9610 1.1296 1.7313 252VAL HG22 3789 8.755 6.650 6.535 -1.2933 1.2997 -1.2030 252VAL HG23 3790 8.831 6.560 6.400 0.7406 0.6092 -0.1709 252VAL C 3791 8.532 6.749 6.201 -0.2515 1.3824 0.2863 252VAL O 3792 8.561 6.743 6.082 -0.4709 -0.4665 -0.3584 253LEU N 3793 8.408 6.774 6.239 -0.7529 -0.0090 -1.0425 253LEU HN 3794 8.394 6.758 6.336 0.3207 -2.4751 -1.2329 253LEU CA 3795 8.298 6.816 6.155 -0.0720 -0.0564 -0.4298 253LEU HA 3796 8.273 6.738 6.084 2.1687 -1.1253 -0.1600 253LEU CB 3797 8.169 6.850 6.233 -0.3050 -0.1141 -0.1087 253LEU HB1 3798 8.098 6.900 6.163 0.9585 1.8443 -0.0517 253LEU HB2 3799 8.207 6.930 6.299 0.2558 -1.0029 0.6715 253LEU CG 3800 8.085 6.742 6.304 0.6139 -0.1048 -0.1035 253LEU HG 3801 8.152 6.674 6.360 2.7510 3.0657 1.5263 253LEU CD1 3802 7.986 6.801 6.408 -0.6260 -0.2210 -0.1735 253LEU HD11 3803 8.055 6.839 6.485 1.0903 -1.4422 -1.0449 253LEU HD12 3804 7.921 6.719 6.446 -1.5737 0.4512 -0.2965 253LEU HD13 3805 7.928 6.887 6.367 1.8744 0.4522 -2.5805 253LEU CD2 3806 7.999 6.676 6.204 -0.8144 0.1761 0.1948 253LEU HD21 3807 7.939 6.596 6.254 1.6982 0.2139 3.5991 253LEU HD22 3808 8.050 6.619 6.123 -0.1667 0.9956 0.0158 253LEU HD23 3809 7.925 6.748 6.162 -1.1056 0.5262 1.2713 253LEU C 3810 8.333 6.941 6.066 0.0120 0.3019 -0.5804 253LEU O 3811 8.305 6.943 5.951 -0.1750 -0.5318 -0.2985 254VAL N 3812 8.395 7.054 6.122 0.2876 0.3069 -0.9033 254VAL HN 3813 8.401 7.060 6.221 -3.1405 -2.4568 -0.3642 254VAL CA 3814 8.442 7.163 6.045 0.4289 -0.1911 0.0224 254VAL HA 3815 8.363 7.202 5.981 -0.3690 0.5963 1.4422 254VAL CB 3816 8.488 7.279 6.146 -0.2596 -0.1495 0.1291 254VAL HB 3817 8.551 7.239 6.229 1.1987 1.7275 -0.0127 254VAL CG1 3818 8.579 7.382 6.076 0.4754 0.3361 -0.0798 254VAL HG11 3819 8.668 7.344 6.022 0.1640 -0.2572 -0.1885 254VAL HG12 3820 8.610 7.467 6.140 2.2985 -0.4069 0.0863 254VAL HG13 3821 8.507 7.430 6.006 -1.2155 -2.1728 -0.2093 254VAL CG2 3822 8.362 7.340 6.204 0.4347 -0.3434 0.2146 254VAL HG21 3823 8.376 7.447 6.230 0.3642 0.1468 -1.5727 254VAL HG22 3824 8.316 7.291 6.292 -0.9826 0.6020 0.0291 254VAL HG23 3825 8.291 7.341 6.118 0.5532 -4.1871 -0.0831 254VAL C 3826 8.549 7.137 5.943 0.4263 -0.1877 0.1692 254VAL O 3827 8.527 7.168 5.824 0.7538 -0.0580 -0.3839 255VAL N 3828 8.652 7.064 5.983 0.6469 -0.0501 -0.0585 255VAL HN 3829 8.641 7.029 6.075 -0.4719 -0.7693 -0.4464 255VAL CA 3830 8.743 7.014 5.885 0.7363 0.2260 0.2794 255VAL HA 3831 8.772 7.097 5.821 2.7929 -0.5101 0.1876 255VAL CB 3832 8.880 7.002 5.947 0.4627 0.7404 -0.9770 255VAL HB 3833 8.906 7.093 6.005 1.5186 -0.7460 1.0074 255VAL CG1 3834 8.878 6.889 6.047 0.4246 -0.7189 0.4159 255VAL HG11 3835 8.979 6.878 6.092 0.8559 -3.0398 -0.9336 255VAL HG12 3836 8.848 6.795 5.996 2.7492 -0.7555 -1.0324 255VAL HG13 3837 8.808 6.916 6.129 -1.4638 0.9393 -1.6206 255VAL CG2 3838 8.993 6.985 5.836 0.2055 0.2438 -0.0327 255VAL HG21 3839 8.994 7.074 5.769 -1.1394 0.1823 -0.1587 255VAL HG22 3840 8.981 6.895 5.771 -0.8366 -0.5566 1.2230 255VAL HG23 3841 9.087 6.967 5.892 -1.5335 1.2656 3.4564 255VAL C 3842 8.699 6.897 5.793 0.5693 0.2743 0.9192 255VAL O 3843 8.745 6.884 5.680 -0.2552 -0.1097 -0.2010 256THR N 3844 8.600 6.823 5.838 -0.2250 0.1407 -0.0821 256THR HN 3845 8.555 6.824 5.927 -0.1895 -0.9419 -0.0393 256THR CA 3846 8.536 6.722 5.749 -0.2739 0.3182 -0.5757 256THR HA 3847 8.608 6.679 5.681 -0.0769 -0.7159 0.2594 256THR CB 3848 8.481 6.597 5.826 -0.9019 0.1037 -0.1946 256THR HB 3849 8.389 6.618 5.885 1.2616 -0.8593 3.8353 256THR OG1 3850 8.586 6.550 5.916 0.2218 -0.5490 -0.2296 256THR HG1 3851 8.608 6.630 5.965 -0.6606 -0.3613 -0.1233 256THR CG2 3852 8.450 6.473 5.743 0.1847 0.3307 0.5780 256THR HG21 3853 8.403 6.402 5.815 -1.0543 0.8306 0.2892 256THR HG22 3854 8.536 6.419 5.698 -0.0288 0.5309 -0.0690 256THR HG23 3855 8.386 6.491 5.655 -0.0335 -2.2506 0.1418 256THR C 3856 8.430 6.781 5.660 0.1274 0.2088 -0.5442 256THR O 3857 8.423 6.744 5.545 -0.1058 0.1849 -0.4533 257PHE N 3858 8.359 6.887 5.702 0.2621 0.0334 -0.0003 257PHE HN 3859 8.344 6.911 5.797 1.7725 -1.3166 0.6115 257PHE CA 3860 8.273 6.968 5.614 0.3916 0.0210 -0.2667 257PHE HA 3861 8.199 6.907 5.565 -0.0252 1.5937 -1.7221 257PHE CB 3862 8.192 7.071 5.694 0.2313 0.5612 -0.1687 257PHE HB1 3863 8.259 7.138 5.752 -0.1364 1.8547 -1.1809 257PHE HB2 3864 8.119 7.019 5.759 1.3492 -2.3101 -1.0633 257PHE CG 3865 8.109 7.160 5.606 0.1915 0.2694 0.3932 257PHE CD1 3866 8.163 7.264 5.527 -0.5451 -0.2851 -0.8576 257PHE HD1 3867 8.269 7.284 5.528 0.3351 -4.0178 -1.8791 257PHE CE1 3868 8.079 7.354 5.456 0.8507 1.0050 -0.0356 257PHE HE1 3869 8.118 7.444 5.413 1.1145 0.3085 -1.2932 257PHE CZ 3870 7.941 7.316 5.442 -0.2690 0.1955 -0.2005 257PHE HZ 3871 7.878 7.377 5.379 -1.2336 -1.2055 -0.6206 257PHE CD2 3872 7.969 7.139 5.603 0.3671 -0.3392 0.0489 257PHE HD2 3873 7.924 7.054 5.650 0.5708 -2.1402 -2.7627 257PHE CE2 3874 7.887 7.214 5.521 0.2183 -0.1945 -0.7859 257PHE HE2 3875 7.781 7.194 5.523 0.0966 0.4144 -0.8193 257PHE C 3876 8.351 7.027 5.497 0.2320 0.3089 -0.2238 257PHE O 3877 8.309 7.024 5.385 -0.2745 -0.5692 1.3296 258ALA N 3878 8.467 7.088 5.529 0.2496 0.4499 0.0413 258ALA HN 3879 8.505 7.083 5.621 0.7315 1.1327 -0.1170 258ALA CA 3880 8.555 7.133 5.427 0.1668 -0.3965 0.2312 258ALA HA 3881 8.501 7.208 5.371 -0.6954 0.1808 1.7905 258ALA CB 3882 8.680 7.186 5.499 0.2838 -0.3284 -0.5390 258ALA HB1 3883 8.624 7.264 5.556 1.3368 0.2907 -0.3310 258ALA HB2 3884 8.762 7.231 5.438 -0.5705 0.4359 -1.1537 258ALA HB3 3885 8.726 7.110 5.565 3.0256 0.1711 -1.7119 258ALA C 3886 8.613 7.034 5.322 -0.8737 0.2476 0.3971 258ALA O 3887 8.606 7.053 5.199 -0.3209 0.1202 -0.2009 259LEU N 3888 8.659 6.919 5.367 0.1585 -0.0883 0.6021 259LEU HN 3889 8.646 6.900 5.464 -0.1949 0.0168 0.5770 259LEU CA 3890 8.703 6.810 5.286 0.2479 0.2955 -1.0444 259LEU HA 3891 8.784 6.854 5.230 0.1617 0.4381 -1.0598 259LEU CB 3892 8.752 6.708 5.394 -0.2671 -0.0182 -0.0645 259LEU HB1 3893 8.662 6.692 5.457 -0.7758 -0.5677 -0.9033 259LEU HB2 3894 8.835 6.760 5.447 0.9031 -0.5406 -1.3185 259LEU CG 3895 8.801 6.574 5.352 0.5038 0.0719 0.3372 259LEU HG 3896 8.716 6.521 5.305 -1.0017 1.8668 0.8954 259LEU CD1 3897 8.914 6.579 5.242 -0.5737 0.4143 -0.0386 259LEU HD11 3898 8.975 6.668 5.266 0.8081 -0.2339 -0.9997 259LEU HD12 3899 8.876 6.593 5.138 -0.3182 -0.2387 -0.2270 259LEU HD13 3900 8.987 6.495 5.241 1.4369 2.1027 0.4089 259LEU CD2 3901 8.844 6.501 5.475 0.0102 -0.1625 0.5757 259LEU HD21 3902 8.868 6.393 5.459 0.7296 -0.3745 2.7730 259LEU HD22 3903 8.760 6.500 5.547 -0.7972 1.8181 -0.2563 259LEU HD23 3904 8.924 6.561 5.522 0.7746 -1.8688 1.5552 259LEU C 3905 8.597 6.756 5.189 1.0109 -0.3986 -0.1462 259LEU O 3906 8.625 6.719 5.076 0.0774 -0.5562 -0.1613 260CYS N 3907 8.468 6.747 5.235 -1.2340 0.8465 0.4402 260CYS HN 3908 8.455 6.736 5.334 0.8610 -0.3076 0.6600 260CYS CA 3909 8.356 6.707 5.156 0.7181 0.2510 0.6858 260CYS HA 3910 8.385 6.622 5.096 -0.3314 -0.2967 0.9264 260CYS CB 3911 8.244 6.660 5.255 -0.2942 -0.5951 -0.1534 260CYS HB1 3912 8.156 6.621 5.201 1.1106 -2.9000 -0.8984 260CYS HB2 3913 8.215 6.737 5.330 0.3115 0.1090 -0.6297 260CYS SG 3914 8.320 6.512 5.339 0.1053 0.0308 0.1680 260CYS HG1 3915 8.349 6.569 5.456 -0.5184 -1.7686 1.2422 260CYS C 3916 8.297 6.812 5.062 0.3173 0.4207 -0.4058 260CYS O 3917 8.232 6.770 4.966 -0.7128 0.6215 -0.3939 261TRP N 3918 8.317 6.943 5.085 -0.0525 -0.5042 0.4105 261TRP HN 3919 8.382 6.967 5.157 -0.4700 -0.1231 0.6669 261TRP CA 3920 8.265 7.045 4.995 -0.9846 -1.0128 0.5668 261TRP HA 3921 8.212 6.996 4.915 -0.1165 -1.8943 0.5203 261TRP CB 3922 8.165 7.143 5.068 0.0327 -0.5185 0.2154 261TRP HB1 3923 8.125 7.233 5.018 -2.5069 -1.8371 -0.2670 261TRP HB2 3924 8.218 7.168 5.163 -1.4692 0.6392 0.7802 261TRP CG 3925 8.041 7.073 5.102 0.5229 0.2947 -0.1484 261TRP CD1 3926 8.026 7.009 5.219 0.5676 0.2245 -0.2498 261TRP HD1 3927 8.091 7.013 5.305 1.0462 -0.2687 -0.5829 261TRP NE1 3928 7.900 6.959 5.222 0.0251 0.2234 0.1090 261TRP HE1 3929 7.839 6.932 5.294 -0.6812 0.8572 -0.2453 261TRP CE2 3930 7.835 6.986 5.106 0.7191 -0.1390 0.0828 261TRP CD2 3931 7.921 7.055 5.024 -0.4284 -0.2575 0.2542 261TRP CE3 3932 7.894 7.087 4.893 -0.0915 -0.9936 -1.0449 261TRP HE3 3933 7.962 7.146 4.833 0.7815 -0.4071 0.4645 261TRP CZ3 3934 7.764 7.057 4.850 0.1101 -0.3017 0.5843 261TRP HZ3 3935 7.728 7.081 4.751 0.7180 -0.2921 0.3645 261TRP CZ2 3936 7.705 6.949 5.059 -0.4464 0.8290 -0.1525 261TRP HZ2 3937 7.632 6.892 5.115 1.2220 -1.0474 0.2136 261TRP CH2 3938 7.673 6.989 4.930 0.2960 0.2300 0.2652 261TRP HH2 3939 7.572 6.970 4.896 0.7561 -1.1760 -0.4044 261TRP C 3940 8.366 7.139 4.915 0.1631 -0.2528 -0.2089 261TRP O 3941 8.325 7.211 4.822 0.3178 0.1922 -0.0290 262MET N 3942 8.495 7.132 4.945 0.4878 0.5268 1.1582 262MET HN 3943 8.531 7.075 5.019 0.5590 -1.5324 -0.3915 262MET CA 3944 8.598 7.172 4.852 -0.7867 -0.3219 0.4348 262MET HA 3945 8.576 7.274 4.824 -2.0399 -0.7044 -0.0818 262MET CB 3946 8.738 7.159 4.922 0.8068 -0.1626 0.6362 262MET HB1 3947 8.816 7.172 4.845 0.7605 -1.0111 0.4333 262MET HB2 3948 8.745 7.060 4.974 -2.2600 -0.8650 -0.0496 262MET CG 3949 8.748 7.266 5.025 -0.3543 -1.3700 -0.4378 262MET HG1 3950 8.842 7.247 5.081 0.3009 -0.7857 -1.3095 262MET HG2 3951 8.659 7.259 5.092 0.2955 2.1826 0.9897 262MET SD 3952 8.755 7.441 4.962 0.2859 -0.1772 -0.3822 262MET CE 3953 8.754 7.488 5.138 0.2455 0.5499 -0.3401 262MET HE1 3954 8.683 7.427 5.198 -0.7044 0.1548 -1.8097 262MET HE2 3955 8.719 7.593 5.148 -0.1078 0.6806 -2.3976 262MET HE3 3956 8.852 7.494 5.188 0.3436 2.6141 -0.6905 262MET C 3957 8.599 7.100 4.712 0.2865 -0.6020 -0.4703 262MET O 3958 8.617 7.176 4.617 -0.2773 0.5814 0.6667 263PRO N 3959 8.574 6.973 4.694 0.2716 0.3385 0.6919 263PRO CD 3960 8.598 6.870 4.797 0.2107 0.4285 0.3050 263PRO HD1 3961 8.501 6.854 4.849 0.4877 2.1017 1.4379 263PRO HD2 3962 8.685 6.896 4.862 1.3079 -0.2059 -0.8632 263PRO CA 3963 8.566 6.923 4.564 0.6293 -1.0491 -0.0236 263PRO HA 3964 8.658 6.942 4.510 0.4163 -1.4393 -0.5299 263PRO CB 3965 8.546 6.767 4.585 -0.3987 0.2037 0.5651 263PRO HB1 3966 8.577 6.711 4.494 -1.3887 -2.3964 1.7319 263PRO HB2 3967 8.444 6.749 4.624 0.5956 -0.9896 2.8394 263PRO CG 3968 8.628 6.749 4.707 -0.3467 0.4972 0.2558 263PRO HG1 3969 8.605 6.652 4.756 -0.9567 1.0461 1.0926 263PRO HG2 3970 8.737 6.755 4.690 -0.2577 0.0615 0.6482 263PRO C 3971 8.457 6.974 4.475 -0.7388 0.5995 -0.4518 263PRO O 3972 8.489 7.003 4.358 -0.1157 -0.4763 0.3509 264TYR N 3973 8.329 6.987 4.518 -1.4499 -0.3943 -0.0855 264TYR HN 3974 8.296 6.940 4.599 -2.0928 0.2205 0.0225 264TYR CA 3975 8.222 7.037 4.432 0.8586 -0.6428 0.0795 264TYR HA 3976 8.225 6.973 4.346 5.3376 0.7701 -1.0425 264TYR CB 3977 8.083 7.004 4.504 0.5530 0.6032 -0.3485 264TYR HB1 3978 8.102 7.021 4.612 4.1185 -0.1859 -0.7355 264TYR HB2 3979 8.073 6.893 4.500 1.6447 0.3402 2.3516 264TYR CG 3980 7.955 7.084 4.466 -0.0925 -0.3547 0.2716 264TYR CD1 3981 7.933 7.208 4.535 -0.4244 -0.0684 0.4337 264TYR HD1 3982 8.002 7.238 4.612 0.3243 0.5721 -0.4677 264TYR CE1 3983 7.823 7.287 4.490 0.4531 0.0756 0.3926 264TYR HE1 3984 7.803 7.384 4.531 0.3216 -0.7209 2.3249 264TYR CZ 3985 7.739 7.239 4.387 0.5121 -0.3492 1.3703 264TYR OH 3986 7.628 7.316 4.351 -0.0697 -0.3356 0.1195 264TYR HH 3987 7.635 7.404 4.389 -1.5742 0.3137 -0.9995 264TYR CD2 3988 7.856 7.037 4.381 0.2535 0.6858 0.6967 264TYR HD2 3989 7.861 6.937 4.340 4.4810 -0.0256 2.4262 264TYR CE2 3990 7.748 7.114 4.343 -0.3847 0.1484 0.0447 264TYR HE2 3991 7.674 7.074 4.274 -1.2284 -0.2469 1.1468 264TYR C 3992 8.238 7.184 4.381 0.0577 -0.9929 0.0878 264TYR O 3993 8.215 7.219 4.265 -0.2699 -0.5155 -0.0850 265HSD N 3994 8.288 7.273 4.475 0.2067 0.2976 0.3232 265HSD HN 3995 8.302 7.243 4.569 -3.8770 0.3853 1.1562 265HSD CA 3996 8.335 7.400 4.428 -0.8056 0.1800 -0.3232 265HSD HA 3997 8.255 7.444 4.370 -2.6961 0.2484 2.1378 265HSD CB 3998 8.373 7.486 4.552 0.9779 -0.4742 -0.1718 265HSD HB1 3999 8.410 7.587 4.526 -2.3257 1.7701 2.9857 265HSD HB2 4000 8.436 7.435 4.627 -0.3212 -2.2357 -0.2042 265HSD ND1 4001 8.217 7.456 4.744 -0.2323 -0.1307 -0.3083 265HSD HD1 4002 8.263 7.372 4.773 1.1530 0.1818 -1.4959 265HSD CG 4003 8.251 7.522 4.631 -0.4584 0.3024 0.8881 265HSD CE1 4004 8.108 7.517 4.791 0.8328 0.4692 0.4750 265HSD HE1 4005 8.058 7.478 4.880 -2.1068 -0.4212 -1.4059 265HSD NE2 4006 8.071 7.617 4.709 0.2319 -0.8461 -0.3900 265HSD CD2 4007 8.163 7.618 4.607 0.2745 0.6784 -0.1394 265HSD HD2 4008 8.144 7.672 4.514 -1.8058 2.7531 1.3686 265HSD C 4009 8.450 7.400 4.321 -0.3709 -0.0555 0.1958 265HSD O 4010 8.441 7.462 4.216 -0.3046 0.4821 0.4660 266LEU N 4011 8.555 7.313 4.353 0.7729 -0.4635 0.0635 266LEU HN 4012 8.563 7.273 4.444 0.9029 -0.2227 0.1581 266LEU CA 4013 8.672 7.298 4.269 0.4901 0.2272 0.6572 266LEU HA 4014 8.737 7.383 4.255 0.4328 0.1418 -0.1690 266LEU CB 4015 8.763 7.194 4.331 -0.4447 0.7145 0.2503 266LEU HB1 4016 8.711 7.096 4.338 -2.0656 1.6612 2.6549 266LEU HB2 4017 8.786 7.204 4.439 2.4354 0.6463 -0.2823 266LEU CG 4018 8.900 7.173 4.244 -0.7219 0.2400 0.3745 266LEU HG 4019 8.861 7.155 4.142 0.5744 0.0791 -0.1107 266LEU CD1 4020 8.991 7.295 4.238 0.7278 -0.4246 -0.0716 266LEU HD11 4021 9.029 7.334 4.335 0.9620 3.6457 -1.6136 266LEU HD12 4022 8.933 7.388 4.215 -0.7868 -0.4068 3.1882 266LEU HD13 4023 9.075 7.282 4.167 2.0318 -1.1342 1.5471 266LEU CD2 4024 8.973 7.042 4.279 0.0337 -0.0216 -0.3340 266LEU HD21 4025 9.033 7.052 4.372 -1.0096 -3.9039 0.9701 266LEU HD22 4026 9.039 7.009 4.195 0.1053 0.7472 -0.5823 266LEU HD23 4027 8.900 6.963 4.306 1.8337 -2.0517 -1.0478 266LEU C 4028 8.630 7.261 4.127 -0.2358 0.7077 -0.0986 266LEU O 4029 8.661 7.331 4.030 -0.0757 -0.2174 0.4972 267VAL N 4030 8.553 7.160 4.118 0.0604 -0.5433 0.0757 267VAL HN 4031 8.520 7.105 4.195 0.7114 -2.0769 -0.6899 267VAL CA 4032 8.495 7.113 3.989 0.4939 -0.7632 0.1925 267VAL HA 4033 8.572 7.094 3.916 -0.2170 -1.9157 -0.2715 267VAL CB 4034 8.415 6.984 4.000 0.1888 0.3005 0.1911 267VAL HB 4035 8.341 6.999 4.080 -1.2844 3.2939 -1.5584 267VAL CG1 4036 8.352 6.925 3.871 0.0538 -0.0866 0.2343 267VAL HG11 4037 8.282 6.998 3.825 0.9154 2.2125 2.3166 267VAL HG12 4038 8.297 6.832 3.896 0.7106 -0.8221 -0.9425 267VAL HG13 4039 8.429 6.914 3.791 -0.0136 1.9914 -0.1731 267VAL CG2 4040 8.520 6.877 4.046 0.6063 -0.2518 0.0372 267VAL HG21 4041 8.613 6.869 3.985 0.8393 0.6455 0.2599 267VAL HG22 4042 8.475 6.776 4.052 -0.4155 0.2282 0.8345 267VAL HG23 4043 8.548 6.903 4.151 -2.3371 0.5240 0.7312 267VAL C 4044 8.408 7.213 3.911 -0.6941 0.1835 0.4847 267VAL O 4045 8.435 7.228 3.791 0.1066 0.1399 -0.8143 268LYS N 4046 8.314 7.279 3.973 0.4235 0.1813 0.3946 268LYS HN 4047 8.288 7.266 4.068 4.1166 0.0750 1.5306 268LYS CA 4048 8.241 7.387 3.914 0.5816 -0.0774 -0.4477 268LYS HA 4049 8.204 7.355 3.818 0.2500 0.6849 -0.5827 268LYS CB 4050 8.119 7.418 4.004 -0.6738 -0.3176 -0.5131 268LYS HB1 4051 8.080 7.518 3.976 1.8888 0.3046 -2.2523 268LYS HB2 4052 8.140 7.417 4.113 2.9219 -0.5273 -1.0685 268LYS CG 4053 8.000 7.322 3.979 0.3268 -0.0323 0.1776 268LYS HG1 4054 7.933 7.339 4.066 -0.2336 0.9872 -0.4383 268LYS HG2 4055 8.042 7.220 3.995 -3.1287 -1.6557 -0.1081 268LYS CD 4056 7.941 7.339 3.844 -0.8571 -0.2544 -0.4758 268LYS HD1 4057 8.006 7.297 3.764 0.9643 0.0521 0.7731 268LYS HD2 4058 7.925 7.447 3.824 -0.3828 0.0824 0.8700 268LYS CE 4059 7.801 7.274 3.832 0.1202 0.0459 0.8604 268LYS HE1 4060 7.730 7.335 3.890 -0.1649 0.0481 0.5157 268LYS HE2 4061 7.795 7.170 3.870 1.3674 -0.5307 -0.4222 268LYS NZ 4062 7.755 7.268 3.692 -0.5486 -0.1610 -0.0989 268LYS HZ1 4063 7.669 7.209 3.688 1.0421 -2.5228 -1.9054 268LYS HZ2 4064 7.830 7.220 3.639 -0.4232 -0.2958 0.1963 268LYS HZ3 4065 7.740 7.351 3.631 1.0285 -0.4096 -0.8746 268LYS C 4066 8.326 7.512 3.880 0.2258 0.4907 -0.1785 268LYS O 4067 8.305 7.571 3.774 0.6603 -0.4880 0.1194 269THR N 4068 8.425 7.548 3.965 -0.5851 -0.1815 -0.1532 269THR HN 4069 8.429 7.508 4.056 -1.8907 0.9882 0.4519 269THR CA 4070 8.527 7.647 3.925 0.1668 -0.9506 -0.1950 269THR HA 4071 8.476 7.738 3.897 0.9219 -0.5529 -0.2966 269THR CB 4072 8.629 7.671 4.027 -0.3430 -0.2026 -0.0375 269THR HB 4073 8.696 7.584 4.043 -0.3921 -0.2407 -0.0386 269THR OG1 4074 8.563 7.714 4.149 -0.0425 -0.0048 0.2011 269THR HG1 4075 8.501 7.650 4.184 -0.0652 0.0476 0.2550 269THR CG2 4076 8.721 7.786 3.990 0.1481 0.0695 -0.0517 269THR HG21 4077 8.669 7.879 3.958 0.8681 0.9022 1.0767 269THR HG22 4078 8.784 7.753 3.904 -0.5906 0.4497 -0.7542 269THR HG23 4079 8.787 7.813 4.075 0.1301 -1.0577 0.3344 269THR C 4080 8.601 7.600 3.793 0.0069 0.2979 0.1241 269THR O 4081 8.608 7.674 3.692 -0.4472 0.1829 -0.0901 270LEU N 4082 8.647 7.471 3.786 -0.3530 0.4665 0.1098 270LEU HN 4083 8.656 7.411 3.866 -2.2778 0.0751 0.0795 270LEU CA 4084 8.711 7.410 3.672 0.4572 -0.5324 0.4017 270LEU HA 4085 8.800 7.467 3.647 0.3373 -0.9784 -1.1725 270LEU CB 4086 8.769 7.271 3.705 -0.4267 -0.1236 -0.5393 270LEU HB1 4087 8.788 7.211 3.613 -0.5282 1.0508 -1.3434 270LEU HB2 4088 8.683 7.221 3.754 0.7324 -1.6707 0.0194 270LEU CG 4089 8.898 7.265 3.793 0.2107 0.7751 0.4446 270LEU HG 4090 8.870 7.312 3.891 -1.9882 -1.8861 1.2257 270LEU CD1 4091 8.932 7.121 3.814 -0.4198 0.6058 -0.1830 270LEU HD11 4092 9.021 7.106 3.879 -0.2788 -4.2429 -1.1333 270LEU HD12 4093 8.957 7.062 3.723 -0.6399 -0.9086 0.7082 270LEU HD13 4094 8.855 7.060 3.865 -1.3936 1.7075 -0.2956 270LEU CD2 4095 9.012 7.347 3.732 0.4072 0.1179 0.0638 270LEU HD21 4096 8.993 7.454 3.709 -2.4743 -0.3528 -0.1634 270LEU HD22 4097 9.056 7.289 3.648 0.6665 1.3646 -0.6722 270LEU HD23 4098 9.102 7.348 3.796 1.2118 -0.0506 -1.0338 270LEU C 4099 8.626 7.405 3.540 0.1657 -0.0274 0.3651 270LEU O 4100 8.671 7.426 3.427 0.3901 0.1900 -0.3875 271TYR N 4101 8.498 7.369 3.554 0.0382 0.7856 -0.2470 271TYR HN 4102 8.470 7.334 3.643 0.2055 0.5315 -0.2943 271TYR CA 4103 8.403 7.369 3.447 -0.2664 0.4737 -1.0343 271TYR HA 4104 8.445 7.305 3.371 3.0803 0.5260 0.5935 271TYR CB 4105 8.273 7.311 3.501 -0.3983 0.4934 -0.0348 271TYR HB1 4106 8.259 7.356 3.602 1.0213 -0.6679 0.7073 271TYR HB2 4107 8.286 7.206 3.534 -1.0323 0.3393 -0.2417 271TYR CG 4108 8.142 7.320 3.425 -0.1369 -0.0494 0.4827 271TYR CD1 4109 8.038 7.388 3.471 0.1960 -0.8024 -0.2134 271TYR HD1 4110 8.037 7.424 3.573 -4.9038 -0.4617 -0.0887 271TYR CE1 4111 7.920 7.406 3.393 -0.1210 -0.3861 -0.6897 271TYR HE1 4112 7.834 7.457 3.435 -0.0358 1.1672 -2.2780 271TYR CZ 4113 7.916 7.366 3.259 -0.0818 0.5334 -0.1249 271TYR OH 4114 7.802 7.378 3.175 -0.2471 0.3824 0.0607 271TYR HH 4115 7.728 7.392 3.234 0.3299 3.2475 0.2266 271TYR CD2 4116 8.139 7.260 3.295 -0.0310 -0.4116 0.0854 271TYR HD2 4117 8.225 7.199 3.274 0.5906 0.2208 0.7589 271TYR CE2 4118 8.026 7.291 3.208 0.0439 -0.1586 0.1355 271TYR HE2 4119 8.020 7.260 3.105 0.1877 1.8482 -0.5312 271TYR C 4120 8.367 7.504 3.386 -0.3263 -0.1129 -0.0937 271TYR O 4121 8.358 7.526 3.262 -0.2615 -0.1720 -0.6646 272MET N 4122 8.353 7.606 3.474 -0.7671 -0.7736 -0.1091 272MET HN 4123 8.357 7.582 3.571 1.1556 -0.6577 -0.1122 272MET CA 4124 8.349 7.747 3.445 0.1499 0.5163 -0.1111 272MET HA 4125 8.267 7.760 3.375 0.8667 0.4107 -0.9882 272MET CB 4126 8.319 7.830 3.573 0.1405 -0.3905 0.2915 272MET HB1 4127 8.311 7.939 3.551 -0.0590 -0.5559 -0.4821 272MET HB2 4128 8.404 7.811 3.642 -0.2655 -3.3248 0.0869 272MET CG 4129 8.185 7.799 3.644 -0.9363 0.0679 -0.2737 272MET HG1 4130 8.205 7.780 3.751 1.1584 0.7624 -0.4870 272MET HG2 4131 8.140 7.710 3.595 -0.3223 0.7734 -2.2314 272MET SD 4132 8.054 7.926 3.636 -0.3743 0.2085 -0.0662 272MET CE 4133 8.037 7.927 3.455 -0.5299 -0.4306 -0.2742 272MET HE1 4134 8.005 7.827 3.417 -0.1623 -1.3301 1.6240 272MET HE2 4135 8.133 7.961 3.410 -0.4008 0.9186 0.9570 272MET HE3 4136 7.963 7.999 3.415 0.4878 0.6559 -0.2522 272MET C 4137 8.472 7.794 3.375 -0.2663 0.2776 -0.4335 272MET O 4138 8.463 7.848 3.268 0.0907 -0.3839 0.3192 273LEU N 4139 8.594 7.767 3.426 0.0601 -0.1610 0.2120 273LEU HN 4140 8.599 7.717 3.513 -0.4223 0.9055 0.8681 273LEU CA 4141 8.721 7.783 3.356 -0.2558 -0.0967 0.3088 273LEU HA 4142 8.725 7.890 3.342 -2.7806 0.1090 0.7524 273LEU CB 4143 8.828 7.742 3.451 0.5146 -0.0719 -0.5345 273LEU HB1 4144 8.929 7.739 3.404 0.9033 -1.4786 0.3479 273LEU HB2 4145 8.804 7.641 3.490 0.3351 0.4452 0.7228 273LEU CG 4146 8.851 7.836 3.580 -0.0376 0.8598 0.4160 273LEU HG 4147 8.756 7.849 3.637 -0.3832 -1.1173 0.3615 273LEU CD1 4148 8.946 7.750 3.671 0.4721 -0.4935 -1.0470 273LEU HD11 4149 9.049 7.731 3.634 1.2214 1.4680 -0.1459 273LEU HD12 4150 8.909 7.650 3.700 -0.7176 -0.1776 -1.4289 273LEU HD13 4151 8.963 7.808 3.764 -3.1186 1.4230 -1.4181 273LEU CD2 4152 8.910 7.970 3.545 -0.7951 0.2405 0.1314 273LEU HD21 4153 8.998 7.969 3.477 0.6030 -1.4231 1.8633 273LEU HD22 4154 8.939 8.017 3.641 -1.0268 1.2197 -0.2636 273LEU HD23 4155 8.835 8.031 3.490 -0.1745 0.5943 -0.3276 273LEU C 4156 8.736 7.711 3.224 -0.3230 0.4357 0.5181 273LEU O 4157 8.796 7.763 3.131 0.6712 -0.1113 -0.3548 274GLY N 4158 8.689 7.589 3.208 0.0451 -0.0806 -0.5026 274GLY HN 4159 8.653 7.537 3.285 0.3799 0.9946 0.4129 274GLY CA 4160 8.708 7.525 3.075 0.2370 0.8257 0.3158 274GLY HA1 4161 8.686 7.420 3.091 -0.3372 0.1533 -3.8945 274GLY HA2 4162 8.810 7.537 3.044 1.1721 -1.9388 1.8964 274GLY C 4163 8.610 7.583 2.973 -0.1205 0.2198 0.5165 274GLY O 4164 8.653 7.611 2.860 0.0709 -0.4379 -0.0727 275SER N 4165 8.491 7.624 3.020 -0.3514 0.2077 0.5198 275SER HN 4166 8.457 7.602 3.111 -0.3344 2.6478 1.2030 275SER CA 4167 8.401 7.710 2.945 0.1921 0.0986 0.5270 275SER HA 4168 8.371 7.657 2.856 -2.3526 -0.0647 1.4155 275SER CB 4169 8.266 7.745 3.023 -0.1839 0.3385 -0.2432 275SER HB1 4170 8.199 7.782 2.943 -0.2419 -0.0863 -0.3972 275SER HB2 4171 8.275 7.814 3.110 -0.3367 0.3849 -0.2637 275SER OG 4172 8.197 7.623 3.058 -0.6528 0.2822 0.3422 275SER HG1 4173 8.262 7.569 3.103 -1.4868 -0.6520 0.4475 275SER C 4174 8.461 7.847 2.906 0.4402 -0.4194 -0.3075 275SER O 4175 8.457 7.878 2.787 -0.4951 -0.4413 -0.0495 276LEU N 4176 8.532 7.911 3.004 0.3075 0.9941 0.5586 276LEU HN 4177 8.519 7.877 3.097 1.3177 -0.7219 0.1266 276LEU CA 4178 8.622 8.021 2.985 0.1332 -0.4549 0.1948 276LEU HA 4179 8.564 8.102 2.942 1.3612 -1.3100 -3.4549 276LEU CB 4180 8.675 8.087 3.121 -0.2915 0.3523 0.6436 276LEU HB1 4181 8.757 8.024 3.161 0.1440 0.1372 -0.5393 276LEU HB2 4182 8.596 8.092 3.199 -0.5367 -0.1620 0.4300 276LEU CG 4183 8.729 8.231 3.115 0.1100 0.0775 0.3495 276LEU HG 4184 8.803 8.244 3.033 0.7358 1.6214 1.1166 276LEU CD1 4185 8.622 8.337 3.104 0.5391 0.0028 0.0299 276LEU HD11 4186 8.566 8.334 3.200 0.9006 2.1794 0.3625 276LEU HD12 4187 8.546 8.335 3.023 1.7463 2.4089 -1.2856 276LEU HD13 4188 8.679 8.432 3.099 3.3122 -1.5282 0.7027 276LEU CD2 4189 8.812 8.264 3.239 0.2925 -0.7775 -0.4200 276LEU HD21 4190 8.749 8.249 3.329 1.1221 0.3354 0.3645 276LEU HD22 4191 8.838 8.371 3.229 0.6981 -0.8448 -0.0856 276LEU HD23 4192 8.913 8.220 3.237 0.5058 -0.2745 -0.9388 276LEU C 4193 8.744 7.994 2.889 0.1780 -0.1241 0.2871 276LEU O 4194 8.771 8.074 2.800 -0.2533 0.0989 0.7370 277LEU N 4195 8.826 7.884 2.905 0.2743 -0.3481 -0.3947 277LEU HN 4196 8.801 7.821 2.977 -0.5738 0.8442 0.3904 277LEU CA 4197 8.965 7.880 2.846 -0.6204 0.5518 -0.8417 277LEU HA 4198 8.985 7.982 2.815 -0.1085 0.0575 -2.1803 277LEU CB 4199 9.061 7.845 2.965 0.1937 0.1928 -0.3712 277LEU HB1 4200 9.164 7.819 2.930 -0.2517 -0.8077 -0.9839 277LEU HB2 4201 9.005 7.763 3.015 -0.6401 0.8368 -0.2266 277LEU CG 4202 9.072 7.959 3.070 0.3684 0.0129 0.0797 277LEU HG 4203 8.969 7.984 3.104 0.4836 -0.4133 0.7755 277LEU CD1 4204 9.143 7.902 3.193 0.2865 0.5271 -0.6394 277LEU HD11 4205 9.084 7.830 3.254 3.2277 -2.7933 -1.4319 277LEU HD12 4206 9.169 7.976 3.272 1.2450 -0.8993 0.4131 277LEU HD13 4207 9.239 7.858 3.161 -0.2550 -1.0193 -0.2513 277LEU CD2 4208 9.141 8.090 3.008 -0.3604 0.1340 -0.4236 277LEU HD21 4209 9.243 8.063 2.973 0.7636 0.3460 2.4105 277LEU HD22 4210 9.174 8.165 3.083 -0.9871 -0.7443 0.7788 277LEU HD23 4211 9.074 8.139 2.935 -2.6518 -0.7229 0.9739 277LEU C 4212 8.976 7.776 2.731 -0.1312 -0.4240 -0.1554 277LEU O 4213 9.085 7.762 2.676 -0.1778 0.0353 0.0564 278HSD N 4214 8.871 7.713 2.694 1.3221 0.1205 0.1392 278HSD HN 4215 8.788 7.721 2.749 0.3309 0.1389 -1.2806 278HSD CA 4216 8.858 7.642 2.572 -0.0160 -0.0668 0.2515 278HSD HA 4217 8.752 7.621 2.567 -0.5209 2.5393 -3.2124 278HSD CB 4218 8.881 7.728 2.441 0.0087 0.1963 0.1060 278HSD HB1 4219 8.857 7.666 2.352 0.9936 -1.9613 1.2662 278HSD HB2 4220 8.992 7.724 2.437 0.0047 -0.8749 0.7940 278HSD ND1 4221 8.685 7.893 2.403 -0.3482 0.8671 -0.2790 278HSD HD1 4222 8.617 7.828 2.370 0.0802 0.0833 0.3641 278HSD CG 4223 8.815 7.863 2.443 0.7460 -0.5166 0.1706 278HSD CE1 4224 8.671 8.029 2.402 0.0752 0.6504 0.6618 278HSD HE1 4225 8.579 8.074 2.366 -0.3901 0.3564 1.4408 278HSD NE2 4226 8.781 8.091 2.445 0.2450 -0.3901 0.5231 278HSD CD2 4227 8.869 7.986 2.475 -0.1905 -0.4538 -0.1773 278HSD HD2 4228 8.965 8.005 2.522 0.2801 0.4117 -1.4467 278HSD C 4229 8.912 7.502 2.579 -0.0523 0.1311 0.3756 278HSD O 4230 8.954 7.454 2.480 0.1484 -0.6658 0.6606 279TRP N 4231 8.930 7.456 2.705 -0.1808 -0.0689 0.0649 279TRP HN 4232 8.903 7.516 2.780 -0.3446 1.8559 -1.4404 279TRP CA 4233 9.000 7.333 2.744 0.7014 -0.4349 0.4223 279TRP HA 4234 9.105 7.350 2.721 0.8072 -1.9680 -0.3052 279TRP CB 4235 8.996 7.318 2.902 -0.2275 0.2982 -0.8507 279TRP HB1 4236 9.014 7.213 2.937 1.1524 0.8918 0.3632 279TRP HB2 4237 8.893 7.336 2.939 -0.0542 -0.1953 -0.0973 279TRP CG 4238 9.079 7.408 2.984 0.0559 0.3073 0.1165 279TRP CD1 4239 9.167 7.499 2.946 0.6988 -0.5094 0.1467 279TRP HD1 4240 9.191 7.523 2.843 -1.3120 0.2439 -0.1868 279TRP NE1 4241 9.223 7.562 3.051 -0.3580 0.2147 0.2960 279TRP HE1 4242 9.292 7.632 3.046 0.7813 -0.8667 0.3193 279TRP CE2 4243 9.162 7.514 3.168 -0.6013 -0.3996 -0.0064 279TRP CD2 4244 9.069 7.415 3.130 -0.2830 0.7635 -0.2229 279TRP CE3 4245 8.995 7.345 3.228 -0.6233 -0.8141 0.0122 279TRP HE3 4246 8.929 7.266 3.196 -1.6540 -0.6001 1.5541 279TRP CZ3 4247 9.010 7.391 3.357 0.2163 -0.3647 1.7288 279TRP HZ3 4248 8.953 7.343 3.436 0.8998 -2.2661 1.1080 279TRP CZ2 4249 9.186 7.544 3.295 0.3130 0.0078 0.7794 279TRP HZ2 4250 9.263 7.608 3.334 0.7653 -0.3717 0.5107 279TRP CH2 4251 9.103 7.490 3.395 0.1459 0.5342 -0.3021 279TRP HH2 4252 9.130 7.520 3.495 -1.4509 2.0788 -0.2711 279TRP C 4253 8.976 7.196 2.670 0.2078 -0.5180 0.3418 279TRP O 4254 8.865 7.172 2.624 -0.2399 -0.6338 -0.3825 280PRO N 4255 9.079 7.111 2.660 0.2402 0.1895 -0.5156 280PRO CD 4256 9.220 7.138 2.709 0.0005 0.7897 -0.2446 280PRO HD1 4257 9.220 7.112 2.817 -1.4423 -1.6617 -0.7548 280PRO HD2 4258 9.250 7.244 2.701 0.9033 0.5562 0.0104 280PRO CA 4259 9.075 6.982 2.595 -0.1131 -0.2950 0.5842 280PRO HA 4260 9.083 7.014 2.493 0.3318 -0.4712 0.5615 280PRO CB 4261 9.213 6.917 2.618 -0.3090 -0.0028 -0.7671 280PRO HB1 4262 9.253 6.859 2.532 -0.3356 1.2072 -1.6143 280PRO HB2 4263 9.219 6.857 2.712 -2.5910 -1.4171 -1.4571 280PRO CG 4264 9.301 7.045 2.627 0.1680 0.6592 -0.0073 280PRO HG1 4265 9.404 7.029 2.667 -0.6848 -0.4297 1.8635 280PRO HG2 4266 9.311 7.085 2.524 0.8398 -0.8771 -0.5692 280PRO C 4267 8.967 6.885 2.629 0.1946 -0.3207 0.2050 280PRO O 4268 8.933 6.872 2.744 0.2378 -0.6815 -0.8420 281CYS N 4269 8.906 6.825 2.523 0.2607 0.1576 1.0468 281CYS HN 4270 8.939 6.841 2.430 -1.3790 1.6799 0.6640 281CYS CA 4271 8.788 6.732 2.540 -0.0908 -0.3040 -0.5199 281CYS HA 4272 8.712 6.785 2.595 -0.1748 0.7735 -1.6351 281CYS CB 4273 8.729 6.698 2.400 -0.4640 -0.2800 -0.4784 281CYS HB1 4274 8.651 6.621 2.420 -0.5121 0.4008 2.3010 281CYS HB2 4275 8.802 6.659 2.326 -2.2580 0.3433 -2.6903 281CYS SG 4276 8.644 6.847 2.343 0.0030 0.2084 0.4177 281CYS C 4277 8.819 6.615 2.632 0.0460 -0.2387 -0.0610 281CYS O 4278 8.726 6.571 2.697 -0.5513 -0.3383 -0.2124 282ASP N 4279 8.941 6.559 2.639 0.1326 -0.3040 0.2697 282ASP HN 4280 9.009 6.592 2.575 0.2520 1.7838 1.3653 282ASP CA 4281 8.967 6.454 2.728 -0.2205 0.4606 -0.1726 282ASP HA 4282 8.894 6.376 2.710 -0.0956 0.2964 0.0212 282ASP CB 4283 9.108 6.394 2.710 0.3156 -0.2561 -0.0988 282ASP HB1 4284 9.119 6.314 2.786 1.1165 -0.5252 -0.4911 282ASP HB2 4285 9.181 6.477 2.722 1.9484 -1.6018 -0.4435 282ASP CG 4286 9.116 6.331 2.571 -0.0348 0.0611 -0.4629 282ASP OD1 4287 9.230 6.308 2.516 -0.1949 0.4189 0.3421 282ASP OD2 4288 9.011 6.279 2.521 -0.3207 -0.1563 0.5636 282ASP C 4289 8.949 6.495 2.869 0.0012 0.2091 -0.0296 282ASP O 4290 8.900 6.419 2.949 -0.0749 0.2114 -0.3579 283PHE N 4291 9.001 6.613 2.896 0.3778 0.0343 0.5307 283PHE HN 4292 9.046 6.667 2.825 1.5113 1.8889 2.5135 283PHE CA 4293 8.993 6.676 3.023 0.7072 -0.2770 -0.0308 283PHE HA 4294 9.024 6.610 3.102 1.0272 2.5854 2.4135 283PHE CB 4295 9.092 6.801 3.027 0.0746 -0.3798 -0.4918 283PHE HB1 4296 9.039 6.886 2.979 0.1717 -0.0756 -0.0655 283PHE HB2 4297 9.180 6.787 2.962 -0.4132 -1.2475 -0.9931 283PHE CG 4298 9.138 6.840 3.172 0.1720 0.3521 -0.4947 283PHE CD1 4299 9.099 6.965 3.229 0.7947 -0.0874 -0.0053 283PHE HD1 4300 9.047 7.036 3.166 -1.9181 0.5331 2.6890 283PHE CE1 4301 9.128 6.992 3.366 -0.2499 -0.3363 -0.2609 283PHE HE1 4302 9.101 7.088 3.408 -1.0549 0.1322 -1.7713 283PHE CZ 4303 9.185 6.893 3.442 0.4148 0.3377 0.1034 283PHE HZ 4304 9.211 6.915 3.544 0.3724 -0.6099 0.3225 283PHE CD2 4305 9.192 6.736 3.255 -0.2537 -0.5901 -0.9333 283PHE HD2 4306 9.215 6.635 3.224 0.6481 -0.8806 0.5743 283PHE CE2 4307 9.221 6.767 3.391 -0.2894 0.4359 0.8434 283PHE HE2 4308 9.272 6.693 3.452 -0.8084 -0.2557 0.4590 283PHE C 4309 8.850 6.711 3.062 -0.3154 -0.2742 -0.6292 283PHE O 4310 8.813 6.702 3.180 0.1163 -0.1920 0.2407 284ASP N 4311 8.771 6.765 2.970 0.0058 -0.1681 0.2473 284ASP HN 4312 8.817 6.794 2.886 0.2805 1.4295 0.9244 284ASP CA 4313 8.628 6.786 2.989 0.3982 -0.1823 0.1051 284ASP HA 4314 8.616 6.858 3.068 -3.2490 -0.9426 0.4018 284ASP CB 4315 8.569 6.853 2.859 -0.9784 0.0734 -0.0256 284ASP HB1 4316 8.567 6.772 2.783 1.5392 -1.0492 0.9761 284ASP HB2 4317 8.651 6.920 2.825 -0.0304 -0.6823 0.6938 284ASP CG 4318 8.444 6.934 2.875 0.4277 -0.1450 -0.2437 284ASP OD1 4319 8.397 6.983 2.766 -0.4264 -0.4961 0.3813 284ASP OD2 4320 8.394 6.960 2.988 -0.0170 -0.5905 -0.3844 284ASP C 4321 8.541 6.665 3.021 -0.0302 0.3376 0.0690 284ASP O 4322 8.464 6.672 3.117 0.5487 -0.2939 0.1116 285LEU N 4323 8.558 6.553 2.948 0.0146 -0.0387 -0.8815 285LEU HN 4324 8.638 6.558 2.890 1.2972 -2.1512 0.5704 285LEU CA 4325 8.498 6.426 2.964 0.1915 0.7551 0.3246 285LEU HA 4326 8.391 6.432 2.974 -0.1576 -1.0134 -1.7037 285LEU CB 4327 8.517 6.324 2.843 -0.2019 -0.0575 0.1866 285LEU HB1 4328 8.517 6.218 2.877 0.1755 -0.6877 -1.6637 285LEU HB2 4329 8.613 6.363 2.803 0.7951 -0.5966 1.9487 285LEU CG 4330 8.406 6.317 2.729 0.1935 0.3983 -0.6678 285LEU HG 4331 8.311 6.315 2.786 1.9104 2.7654 2.6855 285LEU CD1 4332 8.407 6.445 2.637 -0.6448 -0.1547 -0.2818 285LEU HD11 4333 8.317 6.450 2.572 1.1639 -0.7167 -3.0050 285LEU HD12 4334 8.496 6.449 2.570 -1.3608 -0.4770 -1.2830 285LEU HD13 4335 8.412 6.537 2.699 -0.1464 -0.7906 0.6573 285LEU CD2 4336 8.409 6.189 2.639 0.5967 0.3124 -0.3553 285LEU HD21 4337 8.501 6.181 2.576 0.5092 5.4726 -1.6140 285LEU HD22 4338 8.327 6.191 2.565 1.4888 -2.2593 -1.5061 285LEU HD23 4339 8.380 6.092 2.685 0.6808 1.1333 1.5373 285LEU C 4340 8.540 6.365 3.099 -0.4435 0.0718 0.5343 285LEU O 4341 8.450 6.332 3.175 0.2334 0.2675 -0.7153 286PHE N 4342 8.668 6.376 3.136 -0.0154 0.3529 -0.2903 286PHE HN 4343 8.738 6.412 3.075 0.6111 0.3185 0.3976 286PHE CA 4344 8.719 6.341 3.272 0.1460 -0.2247 -0.1995 286PHE HA 4345 8.686 6.239 3.286 -1.2188 0.2621 0.2882 286PHE CB 4346 8.870 6.348 3.277 0.2894 0.2449 0.2866 286PHE HB1 4347 8.889 6.446 3.227 -1.2645 -0.2669 -1.3976 286PHE HB2 4348 8.913 6.266 3.216 1.0531 1.0378 -0.2840 286PHE CG 4349 8.923 6.343 3.422 -0.6381 -0.9532 -0.0852 286PHE CD1 4350 8.960 6.454 3.496 0.3584 1.1554 0.4306 286PHE HD1 4351 8.964 6.552 3.452 0.4502 0.4920 -1.0908 286PHE CE1 4352 8.989 6.437 3.634 0.2061 -0.7943 -0.7501 286PHE HE1 4353 9.017 6.518 3.699 0.6991 1.1438 -3.2050 286PHE CZ 4354 8.990 6.308 3.690 -0.8024 0.0652 -0.0252 286PHE HZ 4355 9.012 6.295 3.795 0.5315 1.0844 -0.1453 286PHE CD2 4356 8.941 6.206 3.470 0.3507 0.0637 -0.3584 286PHE HD2 4357 8.911 6.118 3.416 -0.0004 -1.0600 1.5819 286PHE CE2 4358 8.977 6.193 3.609 -0.7362 0.2103 0.1748 286PHE HE2 4359 8.988 6.090 3.640 -0.8281 -0.1141 -0.8285 286PHE C 4360 8.643 6.418 3.380 1.1970 -0.3862 0.2677 286PHE O 4361 8.590 6.358 3.474 -0.8015 -0.0587 -0.2229 287LEU N 4362 8.624 6.554 3.359 -0.2207 -0.0307 -0.7677 287LEU HN 4363 8.660 6.593 3.275 1.0643 -0.1765 -0.2951 287LEU CA 4364 8.557 6.646 3.458 -0.5806 0.6258 0.2477 287LEU HA 4365 8.610 6.620 3.549 0.5273 0.1041 -0.5247 287LEU CB 4366 8.571 6.802 3.430 -0.6708 0.3096 -0.0231 287LEU HB1 4367 8.502 6.859 3.496 -0.7794 0.0699 0.0740 287LEU HB2 4368 8.550 6.822 3.323 0.4117 0.2313 -0.2618 287LEU CG 4369 8.715 6.855 3.459 0.4993 0.6004 -0.1255 287LEU HG 4370 8.786 6.786 3.409 1.3461 0.3822 1.3306 287LEU CD1 4371 8.721 6.994 3.385 -0.4299 0.5158 1.0102 287LEU HD11 4372 8.812 7.051 3.413 0.4690 0.7082 -1.9957 287LEU HD12 4373 8.633 7.056 3.411 0.7967 2.4783 0.6772 287LEU HD13 4374 8.719 6.989 3.274 -1.8760 1.8641 0.9460 287LEU CD2 4375 8.749 6.869 3.605 -0.2164 -0.0695 -0.0503 287LEU HD21 4376 8.665 6.914 3.661 1.4430 2.5746 0.4907 287LEU HD22 4377 8.831 6.940 3.627 0.7724 -2.0887 3.6913 287LEU HD23 4378 8.773 6.768 3.645 1.7744 0.2937 -0.2025 287LEU C 4379 8.407 6.611 3.486 0.2182 -0.2888 0.8325 287LEU O 4380 8.362 6.604 3.604 -0.1971 -0.2821 -0.4698 288MET N 4381 8.339 6.569 3.379 0.3098 0.5959 0.1806 288MET HN 4382 8.380 6.559 3.289 2.2533 2.1166 0.8188 288MET CA 4383 8.195 6.540 3.384 -0.2361 0.2209 -0.2724 288MET HA 4384 8.147 6.617 3.444 0.9162 0.8825 -0.1760 288MET CB 4385 8.129 6.519 3.247 0.0121 0.2686 -0.7265 288MET HB1 4386 8.023 6.485 3.255 0.3751 -0.8746 -0.5916 288MET HB2 4387 8.191 6.439 3.201 1.0492 0.9918 -0.5984 288MET CG 4388 8.124 6.623 3.134 0.3893 -0.2807 -0.3343 288MET HG1 4389 8.098 6.564 3.043 0.3560 -0.5230 -0.1668 288MET HG2 4390 8.226 6.665 3.120 -0.3414 1.0681 -1.9514 288MET SD 4391 8.020 6.761 3.150 0.2782 0.0936 -0.2475 288MET CE 4392 7.858 6.684 3.147 -0.0510 -0.1157 -0.7975 288MET HE1 4393 7.823 6.653 3.047 -1.5213 1.9180 -0.9739 288MET HE2 4394 7.777 6.754 3.176 -1.1124 -1.8150 0.5076 288MET HE3 4395 7.851 6.599 3.218 0.0267 -0.9951 -1.8119 288MET C 4396 8.169 6.414 3.466 0.3082 -0.1592 -0.8597 288MET O 4397 8.069 6.398 3.538 -0.0931 -0.3188 -0.4307 289ASN N 4398 8.265 6.325 3.463 -0.4332 -0.2125 0.3402 289ASN HN 4399 8.348 6.353 3.416 0.9720 1.6104 3.5676 289ASN CA 4400 8.243 6.194 3.509 0.4137 -0.0873 -0.0828 289ASN HA 4401 8.139 6.165 3.504 0.6394 -0.8795 -0.3695 289ASN CB 4402 8.308 6.096 3.406 -0.0816 0.0904 -0.1316 289ASN HB1 4403 8.329 5.995 3.447 -0.4561 -0.5888 -1.5554 289ASN HB2 4404 8.411 6.135 3.392 -0.2112 0.5867 0.2875 289ASN CG 4405 8.224 6.072 3.284 0.6727 0.5835 0.0676 289ASN OD1 4406 8.118 6.134 3.263 -0.4006 0.1951 0.4949 289ASN ND2 4407 8.275 5.978 3.201 0.0625 -0.5020 -0.0239 289ASN HD21 4408 8.223 5.974 3.116 -2.0066 1.0120 1.0904 289ASN HD22 4409 8.360 5.928 3.219 -0.2491 -1.7842 -1.8724 289ASN C 4410 8.296 6.169 3.651 0.5668 0.1365 -0.3395 289ASN O 4411 8.266 6.069 3.721 0.5525 -0.5485 0.6060 290ILE N 4412 8.369 6.266 3.708 -0.2203 -0.2677 0.0609 290ILE HN 4413 8.399 6.338 3.645 0.1026 -2.6205 -2.6821 290ILE CA 4414 8.418 6.267 3.845 -0.0372 0.9855 -0.3226 290ILE HA 4415 8.400 6.170 3.890 0.4826 1.2722 0.5445 290ILE CB 4416 8.566 6.292 3.846 0.9134 -0.0094 0.0237 290ILE HB 4417 8.596 6.283 3.952 -0.4427 1.4363 0.5577 290ILE CG2 4418 8.640 6.178 3.777 0.2410 -0.0027 0.5757 290ILE HG21 4419 8.618 6.185 3.669 2.0972 3.0587 0.2909 290ILE HG22 4420 8.626 6.083 3.833 0.5482 1.0074 2.4569 290ILE HG23 4421 8.747 6.206 3.792 0.2554 -0.9864 2.6493 290ILE CG1 4422 8.596 6.432 3.784 0.5053 -0.5507 0.5868 290ILE HG11 4423 8.511 6.463 3.719 -0.0254 1.0186 1.9719 290ILE HG12 4424 8.686 6.425 3.719 0.9998 -2.7615 1.4456 290ILE CD 4425 8.634 6.537 3.891 -0.2398 -1.0090 -1.1765 290ILE HD1 4426 8.557 6.557 3.969 -0.2309 2.1806 -1.8708 290ILE HD2 4427 8.667 6.633 3.847 0.2900 0.8070 2.8124 290ILE HD3 4428 8.715 6.493 3.953 -3.0160 -1.7853 2.1971 290ILE C 4429 8.344 6.366 3.937 0.1956 0.1409 0.2768 290ILE O 4430 8.358 6.361 4.057 0.0430 -0.3081 0.1383 291PHE N 4431 8.260 6.451 3.879 -0.5789 0.4731 0.4424 291PHE HN 4432 8.243 6.463 3.782 1.1695 1.1570 0.1865 291PHE CA 4433 8.153 6.523 3.949 -1.0413 0.3028 0.2324 291PHE HA 4434 8.208 6.586 4.018 -1.1912 -1.4174 2.0257 291PHE CB 4435 8.071 6.626 3.856 0.3581 0.4254 -0.9813 291PHE HB1 4436 8.023 6.570 3.773 0.0508 -1.1193 0.2046 291PHE HB2 4437 8.142 6.701 3.815 2.4884 -1.1790 -0.3987 291PHE CG 4438 7.971 6.714 3.919 -0.1582 -1.4909 -0.1757 291PHE CD1 4439 7.999 6.814 4.012 0.1328 -0.0303 -0.4113 291PHE HD1 4440 8.103 6.835 4.034 -0.5014 2.1194 0.7499 291PHE CE1 4441 7.898 6.906 4.044 -0.5464 0.2566 -0.4612 291PHE HE1 4442 7.921 6.985 4.115 -2.2975 1.3147 -1.0186 291PHE CZ 4443 7.769 6.886 4.012 -0.1593 0.1651 0.3114 291PHE HZ 4444 7.695 6.954 4.053 0.1277 -0.9892 2.9899 291PHE CD2 4445 7.835 6.694 3.885 -0.0246 0.0085 0.5898 291PHE HD2 4446 7.813 6.625 3.805 -2.6706 1.5722 -0.1564 291PHE CE2 4447 7.736 6.777 3.930 -0.1478 0.6639 -0.0971 291PHE HE2 4448 7.634 6.773 3.897 -0.5352 4.0355 0.3593 291PHE C 4449 8.060 6.432 4.032 0.0285 0.6475 0.1036 291PHE O 4450 8.028 6.463 4.143 0.2247 -0.3126 -0.6130 292PRO N 4451 8.013 6.310 3.992 0.5333 -0.7436 0.5726 292PRO CD 4452 7.989 6.282 3.847 -0.1018 0.1662 -0.7825 292PRO HD1 4453 8.092 6.255 3.814 0.7042 0.5361 1.2619 292PRO HD2 4454 7.949 6.364 3.785 1.2959 2.2126 0.8631 292PRO CA 4455 7.950 6.215 4.085 0.0134 0.3707 0.6064 292PRO HA 4456 7.858 6.261 4.120 0.1278 2.0274 -1.0627 292PRO CB 4457 7.927 6.092 3.992 -0.9100 -0.2426 0.0241 292PRO HB1 4458 7.835 6.037 4.022 -0.7749 -0.4240 0.1119 292PRO HB2 4459 8.016 6.025 3.992 -1.2157 -0.6878 1.1328 292PRO CG 4460 7.902 6.154 3.847 0.0892 -0.9124 -0.3353 292PRO HG1 4461 7.950 6.085 3.775 0.3605 0.0249 -1.0755 292PRO HG2 4462 7.793 6.162 3.826 0.1682 -0.7416 -0.6746 292PRO C 4463 8.024 6.174 4.210 0.1548 0.3430 0.3840 292PRO O 4464 7.954 6.157 4.309 0.0499 -0.3056 0.5247 293TYR N 4465 8.148 6.155 4.207 0.4254 0.0695 0.5253 293TYR HN 4466 8.195 6.163 4.120 -0.2822 -0.0233 0.1281 293TYR CA 4467 8.241 6.138 4.321 0.3167 0.4622 0.7275 293TYR HA 4468 8.211 6.059 4.389 1.4295 1.0967 1.9987 293TYR CB 4469 8.379 6.098 4.279 -0.0463 0.6628 0.6859 293TYR HB1 4470 8.440 6.067 4.367 1.4099 0.4766 -0.3605 293TYR HB2 4471 8.431 6.183 4.230 0.6006 -0.1820 -0.1347 293TYR CG 4472 8.387 5.987 4.172 0.0679 0.4350 0.3343 293TYR CD1 4473 8.296 5.887 4.138 -0.2788 0.5770 0.0877 293TYR HD1 4474 8.199 5.881 4.184 0.1890 0.1200 1.0430 293TYR CE1 4475 8.315 5.789 4.042 0.1785 -0.2690 0.4703 293TYR HE1 4476 8.242 5.717 4.009 1.8922 -0.9521 -2.2066 293TYR CZ 4477 8.438 5.786 3.974 0.2743 -0.7453 0.4793 293TYR OH 4478 8.471 5.693 3.879 -0.3864 -0.2928 0.1391 293TYR HH 4479 8.562 5.706 3.851 0.3366 -3.9079 0.3444 293TYR CD2 4480 8.506 5.988 4.101 -0.1663 -0.3120 -0.6196 293TYR HD2 4481 8.580 6.065 4.115 -0.5365 0.5047 -2.6877 293TYR CE2 4482 8.528 5.893 4.001 0.5190 0.5961 0.4611 293TYR HE2 4483 8.618 5.891 3.941 0.1526 0.0387 -0.0859 293TYR C 4484 8.243 6.267 4.411 0.0422 -0.3496 -0.4422 293TYR O 4485 8.257 6.258 4.531 0.4914 -0.4615 0.0789 294CYS N 4486 8.224 6.388 4.356 -0.2201 0.3029 -0.6908 294CYS HN 4487 8.203 6.398 4.259 -0.5971 0.6848 -0.5728 294CYS CA 4488 8.215 6.512 4.430 0.0456 0.7924 0.2450 294CYS HA 4489 8.283 6.507 4.514 0.8390 0.8145 -0.3837 294CYS CB 4490 8.235 6.645 4.345 0.1572 0.0650 -0.0333 294CYS HB1 4491 8.212 6.732 4.411 0.9710 -0.1464 0.5574 294CYS HB2 4492 8.153 6.658 4.272 0.9656 1.2798 -0.7536 294CYS SG 4493 8.407 6.657 4.279 -0.0878 -0.2556 -0.2701 294CYS HG1 4494 8.380 6.557 4.196 -2.4320 0.0079 0.1111 294CYS C 4495 8.080 6.519 4.496 0.4664 0.6456 0.4393 294CYS O 4496 8.065 6.599 4.586 -0.5341 -0.3466 0.0111 295THR N 4497 7.982 6.433 4.455 -0.3524 0.6286 -0.4381 295THR HN 4498 8.005 6.366 4.385 -0.4850 1.4462 -1.2770 295THR CA 4499 7.841 6.439 4.500 -0.1662 0.4260 0.0828 295THR HA 4500 7.826 6.533 4.551 -0.7688 0.1389 0.4439 295THR CB 4501 7.736 6.419 4.393 -0.0395 0.3811 0.4391 295THR HB 4502 7.742 6.317 4.349 0.9216 0.4450 0.4063 295THR OG1 4503 7.747 6.512 4.287 0.5867 -0.0902 -0.3214 295THR HG1 4504 7.833 6.503 4.245 0.1197 1.7131 -1.7996 295THR CG2 4505 7.592 6.449 4.443 0.6747 -0.7935 -0.0850 295THR HG21 4506 7.542 6.376 4.511 -1.0539 1.2525 0.9737 295THR HG22 4507 7.521 6.452 4.357 1.0303 0.2267 -0.3557 295THR HG23 4508 7.596 6.548 4.492 1.8393 -0.1141 -1.4766 295THR C 4509 7.818 6.322 4.597 0.7416 -0.1657 -0.3268 295THR O 4510 7.751 6.341 4.697 -0.5337 -0.6096 -0.2855 296CYS N 4511 7.864 6.197 4.574 -0.0187 0.6596 -0.5970 296CYS HN 4512 7.905 6.175 4.485 -2.6931 -3.1291 -1.1265 296CYS CA 4513 7.862 6.089 4.674 0.3573 0.3000 0.2971 296CYS HA 4514 7.761 6.061 4.700 0.4627 -1.3397 -0.9091 296CYS CB 4515 7.940 5.966 4.615 -0.5736 0.7249 0.0343 296CYS HB1 4516 8.044 6.000 4.596 0.3739 -1.8931 0.1941 296CYS HB2 4517 7.894 5.933 4.519 0.6059 -0.6309 -0.0881 296CYS SG 4518 7.941 5.813 4.720 -0.1320 0.1809 0.3054 296CYS HG1 4519 7.889 5.740 4.623 -0.3383 0.3519 0.2865 296CYS C 4520 7.932 6.131 4.803 0.0226 0.5853 -0.2427 296CYS O 4521 7.883 6.084 4.907 0.5811 0.4908 0.3169 297ILE N 4522 8.042 6.206 4.794 -0.0439 0.0147 -0.8744 297ILE HN 4523 8.069 6.240 4.704 1.0317 -1.2242 -1.0546 297ILE CA 4524 8.118 6.236 4.918 -0.1047 -0.2822 -0.0203 297ILE HA 4525 8.131 6.137 4.960 0.9870 0.3317 1.1272 297ILE CB 4526 8.260 6.290 4.900 0.8180 -0.4204 -0.2409 297ILE HB 4527 8.304 6.224 4.822 -0.3920 1.6868 -2.8270 297ILE CG2 4528 8.265 6.437 4.840 0.2154 0.0532 0.4052 297ILE HG21 4529 8.244 6.516 4.916 0.8271 -0.3382 0.9982 297ILE HG22 4530 8.186 6.456 4.765 0.0591 0.0688 0.5727 297ILE HG23 4531 8.362 6.455 4.788 -0.1335 0.2886 -0.1772 297ILE CG1 4532 8.354 6.289 5.022 0.2331 -0.2906 -0.1824 297ILE HG11 4533 8.324 6.202 5.085 -0.0611 -1.5394 -1.9728 297ILE HG12 4534 8.329 6.381 5.078 0.9770 0.1005 -0.4758 297ILE CD 4535 8.507 6.291 4.988 0.6191 -0.0036 -0.6159 297ILE HD1 4536 8.523 6.230 4.896 -1.6823 -1.9349 0.1664 297ILE HD2 4537 8.557 6.237 5.071 -0.3281 2.7339 1.8725 297ILE HD3 4538 8.552 6.393 4.992 1.2972 -0.2886 -0.8239 297ILE C 4539 8.034 6.315 5.017 0.1507 -0.3987 -0.0904 297ILE O 4540 8.040 6.283 5.134 -0.5275 -0.5377 -0.2166 298SER N 4541 7.953 6.418 4.972 -0.6456 -0.3920 -0.1080 298SER HN 4542 7.959 6.448 4.877 0.4156 1.2071 0.4315 298SER CA 4543 7.867 6.499 5.061 0.2081 0.2293 -0.1482 298SER HA 4544 7.927 6.526 5.147 -0.0332 0.2050 0.0289 298SER CB 4545 7.823 6.625 4.990 0.0325 0.3744 -0.0276 298SER HB1 4546 7.900 6.704 4.996 0.8120 -0.3798 0.0364 298SER HB2 4547 7.736 6.655 5.052 0.9623 -0.6679 1.8750 298SER OG 4548 7.791 6.602 4.847 -0.0764 0.1623 1.0194 298SER HG1 4549 7.722 6.534 4.848 -1.0770 1.1527 1.0910 298SER C 4550 7.751 6.410 5.107 0.0683 -0.1168 -0.2750 298SER O 4551 7.711 6.411 5.222 0.1516 0.2355 -0.5760 299TYR N 4552 7.693 6.325 5.021 -0.1267 0.2261 0.2710 299TYR HN 4553 7.741 6.327 4.934 -1.4210 0.9135 -0.4463 299TYR CA 4554 7.587 6.226 5.058 -0.6019 0.5964 0.3264 299TYR HA 4555 7.504 6.285 5.096 -2.1878 -1.5291 0.3440 299TYR CB 4556 7.547 6.143 4.934 -0.4593 0.0746 0.8382 299TYR HB1 4557 7.529 6.035 4.950 1.4992 -1.0865 -3.2917 299TYR HB2 4558 7.632 6.148 4.863 -1.4894 1.7929 -0.3688 299TYR CG 4559 7.428 6.209 4.862 0.0163 -0.0927 0.6049 299TYR CD1 4560 7.312 6.254 4.931 -0.7824 -0.8808 -0.6910 299TYR HD1 4561 7.313 6.258 5.039 3.1310 4.4420 -0.5291 299TYR CE1 4562 7.200 6.303 4.869 0.4969 0.0697 0.2535 299TYR HE1 4563 7.115 6.338 4.925 0.3239 -0.0102 0.0424 299TYR CZ 4564 7.208 6.303 4.728 0.0220 0.4923 0.3581 299TYR OH 4565 7.100 6.345 4.646 -0.4553 -0.1252 -0.7248 299TYR HH 4566 7.041 6.398 4.701 -0.4851 1.2105 -1.9634 299TYR CD2 4567 7.431 6.218 4.717 -0.0501 -0.1814 -0.1702 299TYR HD2 4568 7.520 6.190 4.663 1.8524 1.3363 2.0063 299TYR CE2 4569 7.318 6.265 4.654 0.1532 -0.5767 0.0564 299TYR HE2 4570 7.316 6.268 4.546 1.1968 1.4185 0.0267 299TYR C 4571 7.632 6.133 5.174 0.4906 0.2196 0.1646 299TYR O 4572 7.561 6.122 5.277 -0.1364 -0.0224 -0.3897 300VAL N 4573 7.750 6.074 5.166 -0.7343 0.5632 0.3622 300VAL HN 4574 7.823 6.096 5.102 1.6916 -0.9566 2.3979 300VAL CA 4575 7.804 5.981 5.255 0.2449 0.7608 -0.3132 300VAL HA 4576 7.729 5.909 5.285 0.6560 -0.7858 -2.6834 300VAL CB 4577 7.920 5.903 5.186 0.2583 -0.5169 -0.1475 300VAL HB 4578 7.988 5.975 5.136 -0.4465 0.4186 0.2105 300VAL CG1 4579 8.011 5.819 5.282 -0.2458 0.2835 -0.3461 300VAL HG11 4580 7.955 5.750 5.349 -1.4066 0.5409 -1.0064 300VAL HG12 4581 8.073 5.885 5.345 -0.9253 0.7942 -0.1925 300VAL HG13 4582 8.080 5.757 5.221 0.2032 -0.9905 1.3706 300VAL CG2 4583 7.855 5.809 5.084 0.4447 0.0077 -0.0729 300VAL HG21 4584 7.796 5.864 5.008 1.1747 2.1410 0.8475 300VAL HG22 4585 7.800 5.730 5.141 -0.4166 -0.4080 -1.4230 300VAL HG23 4586 7.927 5.752 5.020 -0.3394 -0.5225 -0.5021 300VAL C 4587 7.861 6.042 5.383 -0.9905 0.0399 -0.1769 300VAL O 4588 7.838 5.988 5.496 0.6223 -0.2414 0.2234 301ASN N 4589 7.904 6.171 5.373 0.1980 0.3528 -0.2614 301ASN HN 4590 7.922 6.211 5.284 1.1218 -0.0383 -0.2658 301ASN CA 4591 7.938 6.258 5.487 -0.1119 0.1676 0.4904 301ASN HA 4592 8.019 6.214 5.544 1.6219 1.5708 -0.7659 301ASN CB 4593 7.998 6.399 5.425 0.5380 -0.0382 -0.3970 301ASN HB1 4594 7.924 6.435 5.351 -0.9884 0.5935 1.3413 301ASN HB2 4595 8.085 6.377 5.359 0.8300 1.0255 -0.3947 301ASN CG 4596 8.031 6.489 5.537 -0.3614 -0.6895 0.3599 301ASN OD1 4597 8.086 6.465 5.645 0.0589 0.5261 -0.7133 301ASN ND2 4598 7.982 6.617 5.530 -0.5405 -0.2690 0.6347 301ASN HD21 4599 8.009 6.678 5.605 -2.5244 -0.5066 1.6315 301ASN HD22 4600 7.947 6.645 5.440 -1.3406 -1.3160 0.6025 301ASN C 4601 7.823 6.278 5.582 -0.2438 0.0266 -0.0398 301ASN O 4602 7.829 6.253 5.704 -0.1553 -0.6068 0.4238 302SER N 4603 7.704 6.310 5.527 0.2645 0.1590 0.7152 302SER HN 4604 7.686 6.311 5.429 1.2944 -1.0369 0.4924 302SER CA 4605 7.583 6.319 5.601 -0.2338 -0.3722 0.5905 302SER HA 4606 7.603 6.385 5.684 -0.5726 1.8508 -0.9924 302SER CB 4607 7.477 6.387 5.528 -0.0321 -0.6284 0.0373 302SER HB1 4608 7.379 6.374 5.579 -0.7008 -0.8016 -1.2497 302SER HB2 4609 7.477 6.337 5.429 0.8975 -0.3477 -0.1113 302SER OG 4610 7.493 6.525 5.522 -0.3389 -0.0529 -0.4633 302SER HG1 4611 7.472 6.564 5.607 0.1321 1.4989 -1.0392 302SER C 4612 7.525 6.194 5.662 -0.2176 0.0156 -0.1189 302SER O 4613 7.428 6.206 5.737 0.3006 -0.8843 -0.0464 303CYS N 4614 7.574 6.074 5.629 0.3452 -0.3167 0.1969 303CYS HN 4615 7.651 6.063 5.567 0.8617 -0.6690 0.8862 303CYS CA 4616 7.519 5.951 5.686 0.5646 -0.6924 0.2713 303CYS HA 4617 7.417 5.962 5.720 -0.4471 -3.5917 -1.4574 303CYS CB 4618 7.524 5.833 5.581 0.1364 0.1077 0.3735 303CYS HB1 4619 7.494 5.742 5.638 0.1241 -0.5916 -0.7123 303CYS HB2 4620 7.627 5.809 5.549 0.7594 1.8415 0.9979 303CYS SG 4621 7.418 5.863 5.433 -0.0868 -0.2168 -0.3933 303CYS HG1 4622 7.502 5.942 5.368 0.2929 -0.3184 -0.0270 303CYS C 4623 7.608 5.914 5.804 -0.2638 -0.2923 0.2171 303CYS O 4624 7.573 5.834 5.893 0.1054 -0.0089 0.0209 304LEU N 4625 7.725 5.984 5.813 -0.7701 0.0868 -0.5166 304LEU HN 4626 7.757 6.061 5.758 0.8058 1.0640 1.6345 304LEU CA 4627 7.838 5.938 5.900 0.1415 0.4164 0.7353 304LEU HA 4628 7.814 5.844 5.948 -2.1954 0.2960 -0.5193 304LEU CB 4629 7.958 5.944 5.805 0.8889 -0.1538 0.1650 304LEU HB1 4630 7.962 6.047 5.764 -1.3595 0.2382 0.7614 304LEU HB2 4631 7.944 5.878 5.717 2.7421 -0.1460 -0.1594 304LEU CG 4632 8.095 5.903 5.871 -0.3437 -0.4012 0.1059 304LEU HG 4633 8.119 5.971 5.955 1.9208 -0.6563 -0.2690 304LEU CD1 4634 8.085 5.755 5.921 -0.4910 0.2451 -0.1255 304LEU HD11 4635 8.184 5.717 5.952 -0.4015 -2.0297 -2.8050 304LEU HD12 4636 8.044 5.692 5.839 -0.7136 -3.2267 2.4294 304LEU HD13 4637 8.025 5.742 6.013 -0.7546 0.7045 -0.2282 304LEU CD2 4638 8.210 5.915 5.768 -0.1218 0.2282 -0.3044 304LEU HD21 4639 8.182 5.851 5.682 -2.5392 2.4165 -1.2684 304LEU HD22 4640 8.314 5.891 5.801 -0.3938 -0.8036 -0.1653 304LEU HD23 4641 8.214 6.022 5.738 0.2101 1.1392 2.6322 304LEU C 4642 7.849 6.034 6.006 -0.2119 0.2620 0.8216 304LEU O 4643 7.895 5.993 6.111 -0.2353 -0.5153 0.2153 305ASN N 4644 7.799 6.161 5.991 -0.2195 -0.2839 -0.7516 305ASN HN 4645 7.775 6.196 5.901 -1.6148 -1.2824 -0.8005 305ASN CA 4646 7.777 6.256 6.089 1.1870 0.0659 0.3875 305ASN HA 4647 7.875 6.280 6.126 0.8879 -1.1873 2.0765 305ASN CB 4648 7.705 6.386 6.036 0.1698 -0.5070 0.9196 305ASN HB1 4649 7.698 6.455 6.124 2.1113 -0.5223 1.1378 305ASN HB2 4650 7.612 6.366 5.979 -0.4222 0.9994 1.2879 305ASN CG 4651 7.802 6.465 5.946 -0.1078 0.1948 -0.8370 305ASN OD1 4652 7.922 6.448 5.959 0.8227 -0.4583 -0.3060 305ASN ND2 4653 7.750 6.537 5.845 -0.1795 0.0175 0.2334 305ASN HD21 4654 7.807 6.586 5.779 -1.1021 -0.1087 -0.6762 305ASN HD22 4655 7.652 6.554 5.840 0.1057 1.3902 -2.2548 305ASN C 4656 7.712 6.203 6.218 -0.0936 -0.0140 0.1021 305ASN O 4657 7.760 6.240 6.324 -0.3613 -0.4999 0.1853 306PRO N 4658 7.613 6.118 6.220 -0.2664 0.2108 0.4730 306PRO CD 4659 7.510 6.104 6.111 -0.1393 -0.6393 0.1620 306PRO HD1 4660 7.561 6.056 6.025 -2.2267 -1.1858 -0.8381 306PRO HD2 4661 7.467 6.205 6.093 -0.3173 -0.7150 0.1592 306PRO CA 4662 7.575 6.039 6.338 0.9236 0.4406 0.1961 306PRO HA 4663 7.529 6.113 6.402 0.3585 0.5551 -0.3272 306PRO CB 4664 7.481 5.932 6.279 -0.2841 -0.2421 -0.2635 306PRO HB1 4665 7.412 5.892 6.357 1.9099 0.3336 2.0931 306PRO HB2 4666 7.542 5.855 6.228 0.2193 0.3896 -0.6230 306PRO CG 4667 7.404 6.007 6.159 -0.2527 0.3934 -0.0160 306PRO HG1 4668 7.374 5.935 6.080 1.6441 -0.9499 0.4243 306PRO HG2 4669 7.317 6.053 6.212 0.1852 0.7070 0.4469 306PRO C 4670 7.678 5.968 6.413 -0.0893 -0.4513 -0.8735 306PRO O 4671 7.664 5.953 6.537 -0.0076 0.1532 -0.5503 307PHE N 4672 7.783 5.913 6.354 0.0097 -0.2474 0.3023 307PHE HN 4673 7.807 5.925 6.258 -0.7813 2.6648 0.3572 307PHE CA 4674 7.879 5.831 6.417 0.7762 0.1814 -0.1293 307PHE HA 4675 7.826 5.769 6.488 -1.7602 1.4246 -0.8262 307PHE CB 4676 7.938 5.738 6.316 -0.1111 -0.2298 0.4451 307PHE HB1 4677 8.027 5.680 6.351 -0.0987 0.1662 1.0848 307PHE HB2 4678 7.971 5.788 6.222 3.3582 -1.9683 0.5819 307PHE CG 4679 7.842 5.629 6.280 0.3974 -0.2104 0.2297 307PHE CD1 4680 7.745 5.655 6.178 -0.5214 0.1591 -0.4383 307PHE HD1 4681 7.728 5.754 6.138 -2.9871 0.3927 1.0192 307PHE CE1 4682 7.679 5.549 6.120 0.3277 0.2031 -0.4247 307PHE HE1 4683 7.593 5.561 6.056 0.8822 -0.3146 -1.2906 307PHE CZ 4684 7.701 5.417 6.167 -0.3751 0.2905 0.3234 307PHE HZ 4685 7.653 5.331 6.122 0.7331 -1.8868 3.0048 307PHE CD2 4686 7.862 5.500 6.323 0.2327 -1.1601 -0.4551 307PHE HD2 4687 7.937 5.491 6.401 0.9495 -0.2186 -1.0162 307PHE CE2 4688 7.785 5.393 6.281 0.3461 -0.5961 0.7146 307PHE HE2 4689 7.796 5.288 6.299 -1.8497 -0.9347 0.4037 307PHE C 4690 7.993 5.912 6.489 0.8569 -0.1851 0.0764 307PHE O 4691 8.042 5.877 6.598 -0.6542 0.0494 -0.3290 308LEU N 4692 8.019 6.030 6.424 -0.1916 -0.1664 0.5276 308LEU HN 4693 7.963 6.060 6.347 1.3638 -1.1356 -1.0815 308LEU CA 4694 8.109 6.134 6.479 -0.3378 1.0303 0.1657 308LEU HA 4695 8.201 6.081 6.499 -0.4127 1.7944 2.9168 308LEU CB 4696 8.135 6.254 6.396 -0.0545 0.0554 0.3696 308LEU HB1 4697 8.209 6.327 6.435 0.0041 -0.2971 0.9379 308LEU HB2 4698 8.043 6.316 6.385 1.5927 2.6215 0.1169 308LEU CG 4699 8.168 6.218 6.248 -0.0982 0.4795 -0.5513 308LEU HG 4700 8.079 6.175 6.198 -1.0760 1.6325 0.1478 308LEU CD1 4701 8.190 6.339 6.170 0.2188 0.1354 0.7906 308LEU HD11 4702 8.238 6.311 6.074 2.2760 0.8463 1.5553 308LEU HD12 4703 8.253 6.420 6.215 -0.8440 2.6465 -1.9132 308LEU HD13 4704 8.091 6.387 6.151 0.0625 -0.5766 -0.2519 308LEU CD2 4705 8.286 6.124 6.236 -0.0962 -0.4648 0.1964 308LEU HD21 4706 8.300 6.116 6.126 -0.7477 -0.0629 0.0795 308LEU HD22 4707 8.278 6.026 6.288 -0.8191 0.9580 2.9357 308LEU HD23 4708 8.368 6.179 6.285 -0.6894 1.2608 -0.6605 308LEU C 4709 8.056 6.177 6.612 0.0440 -0.4304 0.2308 308LEU O 4710 8.135 6.169 6.704 0.6667 -0.5961 0.2062 309TYR N 4711 7.930 6.220 6.630 -0.0357 -0.0989 -0.1752 309TYR HN 4712 7.869 6.234 6.552 0.1738 -0.9368 -0.4939 309TYR CA 4713 7.883 6.265 6.769 -0.2241 -0.0331 0.8872 309TYR HA 4714 7.948 6.350 6.787 1.4436 -0.8799 -0.7933 309TYR CB 4715 7.740 6.306 6.777 -0.3099 -0.2984 -0.3694 309TYR HB1 4716 7.722 6.370 6.866 -0.5062 0.3433 -0.8637 309TYR HB2 4717 7.673 6.219 6.791 -2.2320 1.2659 0.6466 309TYR CG 4718 7.694 6.395 6.680 0.3576 -0.3824 1.5651 309TYR CD1 4719 7.728 6.534 6.668 -0.9876 0.3977 -0.1530 309TYR HD1 4720 7.791 6.590 6.735 0.1658 -0.6898 -0.2951 309TYR CE1 4721 7.663 6.622 6.568 -0.1999 0.2862 -0.4663 309TYR HE1 4722 7.697 6.721 6.543 1.4852 -0.1087 0.1391 309TYR CZ 4723 7.583 6.557 6.471 -0.1289 -0.4304 -0.4625 309TYR OH 4724 7.536 6.628 6.356 0.4540 0.7092 -0.1208 309TYR HH 4725 7.468 6.568 6.326 0.6713 -1.0379 2.5657 309TYR CD2 4726 7.614 6.338 6.575 0.3323 0.5098 0.0222 309TYR HD2 4727 7.593 6.233 6.578 1.6082 0.2463 0.5447 309TYR CE2 4728 7.562 6.416 6.471 0.5875 0.1146 0.3574 309TYR HE2 4729 7.505 6.365 6.395 0.8547 -2.2260 1.6244 309TYR C 4730 7.895 6.155 6.872 0.9036 0.4352 -0.4060 309TYR O 4731 7.940 6.176 6.986 0.1846 0.6791 0.1622 310ALA N 4732 7.857 6.029 6.843 0.3289 0.8294 -0.3978 310ALA HN 4733 7.822 6.000 6.754 -1.7513 -0.2313 0.7088 310ALA CA 4734 7.900 5.917 6.942 0.0172 -0.4676 -0.7764 310ALA HA 4735 7.843 5.930 7.033 -0.7258 0.2451 -1.3215 310ALA CB 4736 7.843 5.791 6.882 -0.0061 0.4446 0.3744 310ALA HB1 4737 7.894 5.767 6.786 0.9647 -0.2375 1.0370 310ALA HB2 4738 7.735 5.809 6.864 0.2663 0.6703 -1.2713 310ALA HB3 4739 7.863 5.706 6.950 5.2243 0.8996 -0.1292 310ALA C 4740 8.045 5.894 6.966 0.1023 -0.2819 0.5288 310ALA O 4741 8.088 5.860 7.076 -0.1726 -0.2572 -0.4826 311PHE N 4742 8.134 5.913 6.866 -0.1673 0.1153 -0.0208 311PHE HN 4743 8.110 5.939 6.773 1.6266 0.4078 -0.4328 311PHE CA 4744 8.281 5.897 6.882 -0.2228 0.5299 -0.0329 311PHE HA 4745 8.300 5.801 6.928 -2.2357 1.4568 3.0550 311PHE CB 4746 8.361 5.895 6.746 0.4497 0.6947 0.5689 311PHE HB1 4747 8.469 5.878 6.763 -0.0242 -2.8380 0.8222 311PHE HB2 4748 8.352 5.999 6.707 -1.0192 0.1127 -0.7781 311PHE CG 4749 8.323 5.796 6.649 0.3584 0.5684 0.3639 311PHE CD1 4750 8.358 5.807 6.508 1.5369 -0.3809 0.4534 311PHE HD1 4751 8.408 5.898 6.479 1.8695 -0.9544 -0.8674 311PHE CE1 4752 8.323 5.705 6.416 -0.0689 0.0417 0.3944 311PHE HE1 4753 8.340 5.722 6.311 0.1952 0.5751 0.5172 311PHE CZ 4754 8.267 5.590 6.461 -0.5005 -0.0810 -0.0503 311PHE HZ 4755 8.243 5.507 6.397 -1.1270 -0.2779 0.4229 311PHE CD2 4756 8.265 5.677 6.684 -0.3720 0.6739 0.0775 311PHE HD2 4757 8.241 5.654 6.787 -1.0450 0.2211 -0.1738 311PHE CE2 4758 8.227 5.576 6.593 -0.2028 0.2320 0.0641 311PHE HE2 4759 8.189 5.481 6.628 -1.2623 -0.6971 -3.2752 311PHE C 4760 8.346 6.010 6.964 -0.1448 -0.2750 -0.2206 311PHE O 4761 8.425 5.992 7.057 0.1551 0.5035 0.0729 312PHE N 4762 8.297 6.134 6.937 -0.0300 0.0655 0.2053 312PHE HN 4763 8.227 6.140 6.867 0.1121 1.9140 0.1885 312PHE CA 4764 8.368 6.251 6.987 -0.0585 0.1830 0.1187 312PHE HA 4765 8.465 6.226 7.027 -0.0990 1.1404 0.8214 312PHE CB 4766 8.404 6.349 6.869 -0.5516 -0.0392 0.1816 312PHE HB1 4767 8.448 6.441 6.913 0.0316 -0.1836 -0.0919 312PHE HB2 4768 8.323 6.395 6.808 -1.3741 -0.5054 0.8888 312PHE CG 4769 8.508 6.294 6.774 -0.5774 0.0726 0.5862 312PHE CD1 4770 8.641 6.266 6.816 -0.2664 0.1234 -0.3253 312PHE HD1 4771 8.667 6.278 6.920 -1.7875 -1.5940 0.3026 312PHE CE1 4772 8.728 6.190 6.731 0.3826 0.6255 -0.3663 312PHE HE1 4773 8.830 6.163 6.755 -0.0344 -0.4960 0.2010 312PHE CZ 4774 8.692 6.179 6.590 -0.1007 0.6670 0.4260 312PHE HZ 4775 8.760 6.138 6.517 0.0675 -0.1673 1.0354 312PHE CD2 4776 8.476 6.275 6.640 0.0619 -0.1392 0.1818 312PHE HD2 4777 8.376 6.306 6.613 0.9068 1.7253 -0.9830 312PHE CE2 4778 8.567 6.221 6.548 1.4113 -0.1448 0.1313 312PHE HE2 4779 8.533 6.202 6.447 -0.5944 1.6054 0.4291 312PHE C 4780 8.285 6.338 7.085 0.4855 -0.0060 0.6625 312PHE O 4781 8.347 6.407 7.164 0.1822 0.0609 0.2999 313ASP N 4782 8.148 6.338 7.085 0.3294 0.3186 0.3563 313ASP HN 4783 8.094 6.280 7.026 1.1700 1.0319 -1.1654 313ASP CA 4784 8.073 6.421 7.176 -0.5196 0.3086 -0.4653 313ASP HA 4785 8.122 6.516 7.193 -1.2424 0.1611 3.2097 313ASP CB 4786 7.945 6.466 7.110 -0.0569 0.5246 -0.3912 313ASP HB1 4787 7.884 6.373 7.111 1.2033 -0.3570 -1.3049 313ASP HB2 4788 7.957 6.487 7.001 -0.2741 -0.5054 -0.6286 313ASP CG 4789 7.870 6.571 7.182 0.2461 0.7349 0.4868 313ASP OD1 4790 7.798 6.647 7.121 -0.4442 0.2188 -0.5413 313ASP OD2 4791 7.874 6.569 7.307 -0.1458 -0.1062 0.3608 313ASP C 4792 8.062 6.367 7.316 0.4729 -0.5263 0.2215 313ASP O 4793 8.030 6.247 7.323 0.4699 -0.6517 -0.6501 314PRO N 4794 8.100 6.436 7.428 -0.5689 -0.3483 0.4644 314PRO CD 4795 8.168 6.568 7.432 0.5667 0.2374 -0.1929 314PRO HD1 4796 8.103 6.643 7.381 0.0732 0.7203 1.0904 314PRO HD2 4797 8.261 6.567 7.371 0.7932 1.5623 0.1016 314PRO CA 4798 8.091 6.372 7.558 0.3591 -0.3244 -0.1618 314PRO HA 4799 8.102 6.265 7.550 -1.0259 -0.7656 2.4335 314PRO CB 4800 8.202 6.436 7.635 -0.0273 -0.7517 -0.4364 314PRO HB1 4801 8.291 6.383 7.596 -0.3027 -0.4071 -1.5826 314PRO HB2 4802 8.194 6.429 7.746 -0.1836 3.4051 -0.0288 314PRO CG 4803 8.196 6.583 7.583 -1.1146 -0.5203 -0.7806 314PRO HG1 4804 8.121 6.650 7.630 1.3285 1.5378 0.4609 314PRO HG2 4805 8.290 6.634 7.612 -2.2355 0.7709 0.7339 314PRO C 4806 7.961 6.390 7.623 0.5729 -0.0559 -0.2210 314PRO O 4807 7.931 6.331 7.726 -0.7427 0.1030 -0.3752 315ARG N 4808 7.866 6.473 7.560 -0.7339 0.6394 -0.0556 315ARG HN 4809 7.903 6.523 7.482 -0.1228 -0.4406 -0.4978 315ARG CA 4810 7.750 6.516 7.633 0.2558 -0.0966 -0.2937 315ARG HA 4811 7.777 6.491 7.735 0.9335 1.0010 -0.1913 315ARG CB 4812 7.718 6.666 7.642 0.4432 -0.2345 -0.1817 315ARG HB1 4813 7.643 6.671 7.724 -0.5495 -0.2920 -1.0672 315ARG HB2 4814 7.662 6.710 7.557 1.3563 2.1669 0.4014 315ARG CG 4815 7.847 6.745 7.667 0.4489 -0.4643 0.1001 315ARG HG1 4816 7.896 6.737 7.567 -1.1780 0.0898 -0.7840 315ARG HG2 4817 7.907 6.688 7.742 0.3696 -1.5328 -0.6167 315ARG CD 4818 7.834 6.891 7.701 0.0347 -0.1330 -0.2627 315ARG HD1 4819 7.933 6.935 7.726 2.3162 -5.4046 1.4943 315ARG HD2 4820 7.763 6.917 7.783 0.0120 1.8497 -0.8548 315ARG NE 4821 7.787 6.960 7.576 0.2629 -0.1738 0.2269 315ARG HE 4822 7.806 6.902 7.496 -0.1399 -3.4138 2.3172 315ARG CZ 4823 7.750 7.087 7.577 0.5805 0.0932 -0.2910 315ARG NH1 4824 7.760 7.167 7.680 0.7281 0.3658 0.3921 315ARG HH11 4825 7.803 7.134 7.764 1.5516 0.2903 -0.0488 315ARG HH12 4826 7.764 7.259 7.642 0.2339 -0.1549 -1.0285 315ARG NH2 4827 7.714 7.138 7.462 0.6336 0.5616 -0.7318 315ARG HH21 4828 7.696 7.070 7.391 -1.3885 -0.9153 1.0528 315ARG HH22 4829 7.684 7.233 7.462 -1.5992 -0.0705 0.7535 315ARG C 4830 7.636 6.433 7.573 0.1617 0.4287 -0.4953 315ARG O 4831 7.533 6.394 7.628 -0.1153 0.9577 0.2185 316PHE N 4832 7.662 6.389 7.445 0.1023 0.6652 -0.1291 316PHE HN 4833 7.741 6.428 7.397 0.3862 -0.4384 -0.6058 316PHE CA 4834 7.586 6.290 7.367 -0.8246 -0.8021 -0.4351 316PHE HA 4835 7.485 6.328 7.363 -0.1889 0.8708 -2.0911 316PHE CB 4836 7.648 6.266 7.223 -0.0208 0.5082 0.4939 316PHE HB1 4837 7.745 6.213 7.231 -0.2917 -0.4593 -1.7772 316PHE HB2 4838 7.669 6.358 7.165 -1.3675 -0.1368 -1.1335 316PHE CG 4839 7.548 6.193 7.129 -0.2465 -0.3352 0.2470 316PHE CD1 4840 7.438 6.267 7.061 -0.5749 0.0203 0.7084 316PHE HD1 4841 7.432 6.373 7.081 -0.4448 0.0561 0.5665 316PHE CE1 4842 7.368 6.211 6.960 0.3811 0.0201 0.0797 316PHE HE1 4843 7.283 6.269 6.926 0.1071 1.9333 3.5138 316PHE CZ 4844 7.386 6.072 6.936 -0.0712 0.1033 -0.3963 316PHE HZ 4845 7.330 6.020 6.859 0.9028 -2.1464 0.3031 316PHE CD2 4846 7.575 6.056 7.094 -0.7258 -0.2948 -0.4519 316PHE HD2 4847 7.656 6.003 7.142 -1.4868 -0.6610 0.4631 316PHE CE2 4848 7.490 6.003 7.002 0.2295 0.4102 0.2692 316PHE HE2 4849 7.512 5.901 6.973 0.4015 0.0611 1.5786 316PHE C 4850 7.582 6.162 7.443 -0.4351 0.4025 0.0836 316PHE O 4851 7.474 6.106 7.456 0.2998 -0.5979 -0.6534 317ARG N 4852 7.691 6.112 7.505 -0.4555 -0.1642 -0.2648 317ARG HN 4853 7.783 6.138 7.477 -0.2941 0.2559 0.6146 317ARG CA 4854 7.689 5.993 7.590 0.2006 -0.1160 -0.2943 317ARG HA 4855 7.630 5.922 7.534 -1.9190 0.3912 1.2023 317ARG CB 4856 7.837 5.957 7.610 -0.0958 -0.0846 -0.0004 317ARG HB1 4857 7.845 5.873 7.682 -1.4857 0.6603 1.0819 317ARG HB2 4858 7.882 6.050 7.651 -2.1286 -0.1446 2.6045 317ARG CG 4859 7.911 5.920 7.484 -0.1617 -0.2765 0.0363 317ARG HG1 4860 8.018 5.900 7.507 -0.2252 -0.8843 -0.1673 317ARG HG2 4861 7.911 6.008 7.416 -2.7971 -0.8947 -0.8876 317ARG CD 4862 7.860 5.796 7.402 0.4837 0.3330 0.2084 317ARG HD1 4863 7.927 5.775 7.316 -0.3546 -0.0867 -0.3502 317ARG HD2 4864 7.757 5.816 7.365 0.0581 -1.2979 0.4798 317ARG NE 4865 7.859 5.675 7.483 -0.0257 0.5151 0.0314 317ARG HE 4866 7.944 5.638 7.520 -0.1141 2.1586 2.1182 317ARG CZ 4867 7.753 5.615 7.536 -0.0843 0.3355 -0.1721 317ARG NH1 4868 7.632 5.656 7.527 0.3132 -0.5916 -0.3307 317ARG HH11 4869 7.597 5.727 7.466 0.1603 0.3818 0.8597 317ARG HH12 4870 7.568 5.611 7.589 -0.6791 0.3252 -0.6630 317ARG NH2 4871 7.765 5.510 7.614 0.4823 -0.7813 0.7714 317ARG HH21 4872 7.853 5.464 7.623 0.4285 -0.4239 5.3012 317ARG HH22 4873 7.680 5.484 7.659 -0.0502 -0.1833 0.1327 317ARG C 4874 7.629 6.003 7.734 -0.7299 0.0024 0.3999 317ARG O 4875 7.585 5.902 7.785 -0.0188 -0.0427 -0.5218 318GLN N 4876 7.627 6.123 7.799 0.2516 -0.2528 0.7016 318GLN HN 4877 7.667 6.204 7.755 -1.8217 0.0421 -0.7948 318GLN CA 4878 7.558 6.143 7.929 -0.4912 -0.8682 -0.2105 318GLN HA 4879 7.593 6.068 7.999 1.3823 -0.1718 -0.3324 318GLN CB 4880 7.580 6.283 7.986 -0.4737 -0.7785 -0.5024 318GLN HB1 4881 7.521 6.317 8.074 0.4864 2.2637 -0.9370 318GLN HB2 4882 7.552 6.351 7.903 0.4784 0.4952 0.1860 318GLN CG 4883 7.731 6.313 8.018 -0.0211 1.0183 0.6063 318GLN HG1 4884 7.799 6.291 7.933 0.0637 1.8410 0.4532 318GLN HG2 4885 7.775 6.247 8.096 0.1987 -0.5855 -0.8142 318GLN CD 4886 7.762 6.458 8.058 0.2504 0.5674 -0.2569 318GLN OE1 4887 7.808 6.538 7.980 -0.1648 0.5223 0.1074 318GLN NE2 4888 7.742 6.492 8.191 -0.1717 -0.2150 0.1282 318GLN HE21 4889 7.723 6.589 8.205 -2.5831 -0.2528 -2.1915 318GLN HE22 4890 7.717 6.429 8.265 -0.0629 -0.9314 -0.4285 318GLN C 4891 7.409 6.123 7.900 -0.1085 0.8141 0.0663 318GLN O 4892 7.340 6.051 7.978 0.3419 -1.3599 -0.0722 319ALA N 4893 7.356 6.175 7.788 -0.0384 0.1771 -0.4806 319ALA HN 4894 7.403 6.248 7.738 -0.3061 -0.5235 -1.7984 319ALA CA 4895 7.214 6.171 7.760 0.4168 -0.1065 -0.3089 319ALA HA 4896 7.153 6.184 7.849 2.3410 -1.0360 1.2166 319ALA CB 4897 7.201 6.297 7.671 0.3176 0.1725 -0.2591 319ALA HB1 4898 7.233 6.390 7.723 0.3980 -0.6482 1.1849 319ALA HB2 4899 7.098 6.313 7.633 -0.4669 -0.4761 1.5047 319ALA HB3 4900 7.252 6.277 7.574 0.1375 2.5827 -0.9384 319ALA C 4901 7.159 6.045 7.698 1.0738 0.0159 0.2404 319ALA O 4902 7.043 6.011 7.724 0.1740 -0.3190 0.1835 319ALA NT 4903 7.247 5.969 7.630 -0.1123 -0.2797 0.7204 319ALA HNT 4904 7.334 6.012 7.610 0.0958 -1.0005 -0.0051 319ALA CAT 4905 7.228 5.846 7.564 0.5004 -0.4174 -0.3793 319ALA HT1 4906 7.136 5.804 7.611 -0.2583 2.8680 1.3511 319ALA HT2 4907 7.304 5.774 7.600 0.5710 -0.9345 -1.5085 319ALA HT3 4908 7.219 5.847 7.453 -0.3391 0.7870 -0.3226 17SER CAY 4909 2.274 4.371 2.066 0.1921 -0.4967 0.2583 17SER HY1 4910 2.221 4.465 2.038 -0.4172 -0.5775 1.0716 17SER HY2 4911 2.240 4.339 2.167 -1.8005 -3.2586 -1.1759 17SER HY3 4912 2.239 4.295 1.993 0.1109 2.0528 -2.5801 17SER CY 4913 2.426 4.382 2.065 -0.2299 0.0107 0.9973 17SER OY 4914 2.491 4.287 2.116 0.5963 -0.3057 0.2878 17SER N 4915 2.484 4.481 2.000 0.3397 -0.2916 0.3441 17SER HN 4916 2.422 4.545 1.955 1.7719 0.7920 -0.1859 17SER CA 4917 2.628 4.496 1.985 0.4451 -0.2273 0.1268 17SER HA 4918 2.662 4.406 1.936 0.1927 -0.4862 0.4256 17SER CB 4919 2.660 4.622 1.899 -0.3748 0.4326 1.1946 17SER HB1 4920 2.657 4.718 1.955 3.7098 0.6059 1.4040 17SER HB2 4921 2.579 4.622 1.823 0.0199 0.9865 0.7618 17SER OG 4922 2.791 4.617 1.834 -0.0033 -0.3474 -0.2310 17SER HG1 4923 2.784 4.587 1.743 -0.3479 0.1229 -0.3639 17SER C 4924 2.703 4.514 2.120 0.5364 -0.5409 -0.4227 17SER O 4925 2.654 4.571 2.219 0.7439 -0.2893 -0.4746 18GLU N 4926 2.824 4.463 2.129 -0.3601 0.2638 0.7476 18GLU HN 4927 2.871 4.423 2.051 -2.0980 -1.9041 0.7189 18GLU CA 4928 2.917 4.481 2.240 0.0912 0.2004 -0.4265 18GLU HA 4929 2.876 4.422 2.321 -0.9941 0.1766 -0.9694 18GLU CB 4930 3.055 4.417 2.200 -0.1894 -0.1550 -0.3695 18GLU HB1 4931 3.132 4.457 2.270 -0.6692 -1.4969 0.9881 18GLU HB2 4932 3.086 4.452 2.099 -2.4078 -2.2971 -1.9173 18GLU CG 4933 3.073 4.263 2.220 -1.0384 -0.1274 -0.0022 18GLU HG1 4934 2.969 4.232 2.196 -0.6100 -2.6941 1.1592 18GLU HG2 4935 3.095 4.230 2.324 -1.1224 0.6191 0.2614 18GLU CD 4936 3.156 4.191 2.117 0.0023 0.2748 -0.3645 18GLU OE1 4937 3.281 4.190 2.120 0.2644 0.0469 0.2306 18GLU OE2 4938 3.104 4.107 2.041 0.8370 0.1791 0.4330 18GLU C 4939 2.940 4.618 2.298 0.1516 -0.9239 0.2813 18GLU O 4940 2.933 4.722 2.226 -0.4435 -0.0912 0.0722 19CYS N 4941 2.963 4.622 2.428 -0.4507 1.2589 -0.6004 19CYS HN 4942 2.988 4.538 2.476 -1.3959 0.7497 -0.9594 19CYS CA 4943 2.971 4.754 2.499 0.3072 0.5290 0.2146 19CYS HA 4944 2.877 4.807 2.492 1.1107 2.3827 2.2529 19CYS CB 4945 2.976 4.725 2.644 0.9513 0.3474 -0.5472 19CYS HB1 4946 2.954 4.822 2.693 -0.5350 0.2850 -1.0150 19CYS HB2 4947 3.077 4.687 2.671 0.0331 -2.5463 -0.7647 19CYS SG 4948 2.842 4.613 2.708 0.3247 -0.0851 -0.0172 19CYS C 4949 3.082 4.849 2.459 -0.7278 0.6187 -0.9173 19CYS O 4950 3.193 4.802 2.422 -0.1203 -0.1028 0.3198 20GLU N 4951 3.063 4.979 2.464 0.4855 0.4665 0.3326 20GLU HN 4952 2.969 5.008 2.479 -0.3294 -2.2743 1.2866 20GLU CA 4953 3.164 5.079 2.452 -0.2131 -0.0032 0.1792 20GLU HA 4954 3.239 5.046 2.382 1.6611 1.7201 1.2779 20GLU CB 4955 3.099 5.203 2.397 0.4152 -0.0025 -0.1385 20GLU HB1 4956 3.157 5.295 2.418 0.5848 0.0738 -0.9079 20GLU HB2 4957 3.005 5.213 2.457 0.5473 -2.0007 0.4562 20GLU CG 4958 3.068 5.198 2.246 -0.1245 -0.1909 -0.6135 20GLU HG1 4959 2.985 5.129 2.219 -1.4320 1.4654 -0.9980 20GLU HG2 4960 3.155 5.161 2.188 -1.1507 -2.4357 -0.8728 20GLU CD 4961 3.041 5.339 2.186 0.2385 0.9815 -0.3509 20GLU OE1 4962 2.939 5.394 2.221 0.4715 -0.4157 0.8122 20GLU OE2 4963 3.108 5.395 2.101 -1.0415 -0.0381 -0.6224 20GLU C 4964 3.242 5.099 2.580 -0.3123 -0.2332 0.8359 20GLU O 4965 3.202 5.070 2.691 -0.1994 -0.1639 -0.1474 21TYR N 4966 3.359 5.159 2.563 0.3237 0.2615 -0.3204 21TYR HN 4967 3.396 5.187 2.474 2.6553 1.7749 1.0050 21TYR CA 4968 3.455 5.186 2.669 0.2104 0.8140 1.0864 21TYR HA 4969 3.396 5.214 2.755 0.4790 -0.8733 1.8642 21TYR CB 4970 3.545 5.058 2.699 -1.0858 0.1630 0.0547 21TYR HB1 4971 3.613 5.048 2.611 -1.8928 3.0506 -1.0200 21TYR HB2 4972 3.473 4.975 2.713 -0.2663 -0.6427 -0.3795 21TYR CG 4973 3.620 5.069 2.829 -0.2737 -0.1590 -0.7005 21TYR CD1 4974 3.548 5.046 2.956 -0.1347 -0.4022 0.1297 21TYR HD1 4975 3.443 5.020 2.961 -1.0310 2.5852 -0.9638 21TYR CE1 4976 3.613 5.072 3.074 -0.1430 -0.6219 -0.8147 21TYR HE1 4977 3.560 5.052 3.166 1.0520 -0.9064 -0.1701 21TYR CZ 4978 3.753 5.097 3.080 -0.4579 0.4319 0.1985 21TYR OH 4979 3.814 5.129 3.202 -0.6779 -0.4209 0.1675 21TYR HH 4980 3.907 5.139 3.180 -0.1381 -2.1707 1.4535 21TYR CD2 4981 3.755 5.112 2.836 0.1057 1.4524 0.2563 21TYR HD2 4982 3.818 5.125 2.748 1.2817 0.7151 0.9506 21TYR CE2 4983 3.822 5.125 2.956 -0.0035 -0.0918 -0.9152 21TYR HE2 4984 3.926 5.155 2.956 -0.6666 2.4412 -1.7216 21TYR C 4985 3.531 5.317 2.638 -0.1402 0.2982 0.2849 21TYR O 4986 3.603 5.331 2.536 0.8714 0.2156 0.9063 22THR N 4987 3.510 5.418 2.715 0.5315 -0.0185 0.0645 22THR HN 4988 3.441 5.416 2.787 -0.1903 0.6796 -0.5924 22THR CA 4989 3.576 5.548 2.685 0.4886 -0.2476 0.9249 22THR HA 4990 3.636 5.537 2.596 -0.9388 -0.0455 -0.1069 22THR CB 4991 3.467 5.657 2.666 -1.0927 -0.2616 0.7196 22THR HB 4992 3.393 5.649 2.748 -0.0191 -1.4640 1.6225 22THR OG1 4993 3.378 5.632 2.561 0.3406 -0.2102 0.2776 22THR HG1 4994 3.290 5.661 2.587 -0.2158 -1.4627 -0.1403 22THR CG2 4995 3.528 5.804 2.651 -0.2969 0.0878 -0.8660 22THR HG21 4996 3.576 5.839 2.745 -0.8280 0.1663 -0.6197 22THR HG22 4997 3.446 5.878 2.641 0.3633 0.8361 -0.8152 22THR HG23 4998 3.604 5.824 2.572 3.4022 -0.4303 2.2700 22THR C 4999 3.654 5.576 2.814 0.3481 -0.4283 0.4494 22THR O 5000 3.610 5.531 2.919 0.2275 -0.2516 -0.4982 23ASP N 5001 3.772 5.643 2.808 0.7088 0.4145 -0.6805 23ASP HN 5002 3.821 5.652 2.722 -0.2452 0.3534 -1.2400 23ASP CA 5003 3.852 5.688 2.924 -0.7538 0.1129 0.8551 23ASP HA 5004 3.871 5.610 2.996 1.0726 0.7263 1.0736 23ASP CB 5005 3.987 5.748 2.872 -0.1194 -0.3463 0.0692 23ASP HB1 5006 4.048 5.673 2.818 1.5848 0.1057 1.3018 23ASP HB2 5007 4.050 5.788 2.954 2.6803 -0.7812 -1.7356 23ASP CG 5008 3.962 5.862 2.766 0.0170 0.7082 -0.0085 23ASP OD1 5009 3.986 5.979 2.798 -0.1226 -0.1907 -0.1047 23ASP OD2 5010 3.925 5.832 2.650 -0.0311 0.1232 -0.1835 23ASP C 5011 3.781 5.787 3.015 -0.3128 0.2368 -1.3607 23ASP O 5012 3.693 5.855 2.982 -0.0032 0.9357 0.4644 24TRP N 5013 3.820 5.782 3.142 0.0213 0.3478 -1.0670 24TRP HN 5014 3.891 5.721 3.177 -0.9046 -0.9775 -1.4184 24TRP CA 5015 3.756 5.871 3.244 0.8110 -0.2027 -0.2289 24TRP HA 5016 3.654 5.891 3.214 0.2320 -0.4491 1.4980 24TRP CB 5017 3.743 5.788 3.376 -0.1801 -0.0249 0.0645 24TRP HB1 5018 3.840 5.735 3.386 -0.2261 0.1159 1.4056 24TRP HB2 5019 3.670 5.705 3.371 -0.6220 0.2692 1.4785 24TRP CG 5020 3.700 5.869 3.501 0.1706 0.6103 0.7029 24TRP CD1 5021 3.569 5.872 3.551 0.0379 0.0014 0.4706 24TRP HD1 5022 3.478 5.836 3.505 0.9675 0.4813 -1.9134 24TRP NE1 5023 3.575 5.940 3.664 0.0825 -0.8099 0.2945 24TRP HE1 5024 3.505 5.980 3.719 0.7126 -1.2629 1.4547 24TRP CE2 5025 3.702 5.985 3.693 0.5809 -0.0355 -0.8997 24TRP CD2 5026 3.779 5.954 3.584 0.5409 0.5470 0.0242 24TRP CE3 5027 3.914 6.003 3.581 -0.4734 -0.7019 -0.6859 24TRP HE3 5028 3.980 5.993 3.496 1.4063 4.8315 -0.2955 24TRP CZ3 5029 3.957 6.093 3.672 0.0450 -0.5113 0.0823 24TRP HZ3 5030 4.059 6.127 3.675 -0.3515 0.6789 1.7055 24TRP CZ2 5031 3.743 6.083 3.786 -0.0370 -0.4898 0.3899 24TRP HZ2 5032 3.673 6.136 3.849 -0.9132 1.6099 -2.1511 24TRP CH2 5033 3.874 6.138 3.774 0.1344 -0.3420 -0.7242 24TRP HH2 5034 3.903 6.216 3.843 -3.7419 0.7476 -0.0613 24TRP C 5035 3.831 6.001 3.257 0.7550 -0.0030 -0.1687 24TRP O 5036 3.952 5.997 3.255 0.1861 0.3329 -0.3626 25LYS N 5037 3.759 6.115 3.257 0.3978 0.2020 0.3914 25LYS HN 5038 3.659 6.120 3.259 0.4450 1.1432 1.5675 25LYS CA 5039 3.813 6.248 3.256 -0.3066 0.8494 -0.4711 25LYS HA 5040 3.921 6.238 3.259 -0.2990 1.0367 0.0472 25LYS CB 5041 3.781 6.336 3.132 0.3099 -0.3313 0.4240 25LYS HB1 5042 3.833 6.432 3.154 0.6347 -0.1825 -0.9574 25LYS HB2 5043 3.671 6.350 3.120 0.6590 1.8920 -0.5707 25LYS CG 5044 3.840 6.273 3.006 -0.0124 0.5847 -0.2122 25LYS HG1 5045 3.791 6.173 2.999 -2.2882 1.2639 3.1976 25LYS HG2 5046 3.948 6.254 3.019 0.1079 -0.0243 -1.7968 25LYS CD 5047 3.800 6.354 2.883 0.0148 0.4752 0.4968 25LYS HD1 5048 3.825 6.462 2.889 0.3421 0.3994 0.5311 25LYS HD2 5049 3.689 6.358 2.879 -0.0627 1.0865 2.1558 25LYS CE 5050 3.857 6.302 2.750 0.3059 0.2500 -0.5776 25LYS HE1 5051 3.968 6.298 2.750 0.2980 -0.0436 -1.1436 25LYS HE2 5052 3.824 6.368 2.667 -0.1720 -1.3593 -1.7178 25LYS NZ 5053 3.800 6.170 2.725 0.5929 -0.2010 0.3243 25LYS HZ1 5054 3.872 6.103 2.758 2.0469 0.9282 -0.4085 25LYS HZ2 5055 3.786 6.151 2.624 -0.1397 -1.2420 0.6065 25LYS HZ3 5056 3.705 6.159 2.765 -0.1510 -0.7405 -1.4819 25LYS C 5057 3.760 6.310 3.392 -0.2534 0.0470 0.7561 25LYS O 5058 3.649 6.299 3.441 -0.7042 0.8796 -0.5852 26SER N 5059 3.849 6.383 3.462 0.0221 -0.4932 0.1125 26SER HN 5060 3.939 6.402 3.423 -0.6819 0.7017 -0.9987 26SER CA 5061 3.819 6.429 3.597 -0.3377 0.6741 -0.7760 26SER HA 5062 3.780 6.342 3.647 2.1610 1.2406 2.5279 26SER CB 5063 3.935 6.483 3.688 0.4708 0.6159 -0.0344 26SER HB1 5064 3.992 6.394 3.722 -0.2861 -0.7731 -2.2112 26SER HB2 5065 3.894 6.528 3.781 -0.1990 0.0534 -0.0517 26SER OG 5066 4.026 6.576 3.626 0.0682 -0.0748 0.2480 26SER HG1 5067 4.054 6.540 3.541 0.7924 -0.3847 0.6057 26SER C 5068 3.708 6.521 3.625 0.9472 -0.6079 -0.3608 26SER O 5069 3.635 6.490 3.720 -0.2062 0.2449 0.0423 27SER N 5070 3.689 6.622 3.533 -0.0647 0.1560 0.3645 27SER HN 5071 3.768 6.633 3.473 -1.3915 -0.7038 -1.6280 27SER CA 5072 3.587 6.716 3.522 0.3721 -0.3602 -0.5354 27SER HA 5073 3.603 6.772 3.431 0.6176 0.1597 -0.1725 27SER CB 5074 3.450 6.640 3.524 0.5457 0.1164 -0.0653 27SER HB1 5075 3.433 6.582 3.617 3.6186 1.6093 1.5521 27SER HB2 5076 3.475 6.570 3.441 2.0119 0.5107 0.0245 27SER OG 5077 3.332 6.719 3.502 -0.5501 0.1892 0.3316 27SER HG1 5078 3.253 6.683 3.541 -1.2100 0.7270 -0.4841 27SER C 5079 3.589 6.822 3.629 -0.2993 -0.1187 0.5142 27SER O 5080 3.529 6.805 3.735 -0.0680 0.1960 -0.8853 28GLY N 5081 3.655 6.934 3.609 0.6280 0.2562 -0.4758 28GLY HN 5082 3.681 6.954 3.515 3.2582 -0.0780 0.0978 28GLY CA 5083 3.689 7.033 3.717 -0.2977 -0.3663 -0.4700 28GLY HA1 5084 3.593 7.068 3.752 -0.9172 1.0001 -3.2192 28GLY HA2 5085 3.735 7.110 3.657 0.6031 -3.2353 -3.7848 28GLY C 5086 3.790 6.992 3.830 -0.6609 -0.3959 0.0532 28GLY O 5087 3.820 6.873 3.852 -0.3956 -0.6213 -0.0852 29ALA N 5088 3.824 7.088 3.919 -0.4001 -0.4176 -0.1953 29ALA HN 5089 3.806 7.179 3.884 -0.4685 -1.0176 -1.8234 29ALA CA 5090 3.925 7.081 4.022 -0.3862 0.2509 0.2649 29ALA HA 5091 3.995 7.005 3.993 -0.2920 -0.1850 1.5883 29ALA CB 5092 4.008 7.218 4.025 0.6408 -0.1287 -0.4208 29ALA HB1 5093 3.941 7.306 4.026 -0.3201 -0.7374 -3.3893 29ALA HB2 5094 4.063 7.229 3.929 -0.3959 0.8126 -0.9183 29ALA HB3 5095 4.075 7.220 4.114 -0.4349 -1.4259 0.4548 29ALA C 5096 3.883 7.069 4.168 0.3421 -0.0919 -0.4314 29ALA O 5097 3.962 7.058 4.268 0.1040 -0.1127 0.0962 30LEU N 5098 3.746 7.057 4.195 0.3598 -0.5211 -0.6471 30LEU HN 5099 3.685 7.085 4.122 -0.0983 0.3917 0.0679 30LEU CA 5100 3.699 7.009 4.324 0.3259 0.0290 -0.3177 30LEU HA 5101 3.719 7.081 4.402 1.3876 -2.1056 1.4984 30LEU CB 5102 3.542 6.998 4.310 0.5591 -0.2354 -0.0382 30LEU HB1 5103 3.516 6.927 4.229 1.0779 0.4840 -0.8509 30LEU HB2 5104 3.498 7.090 4.267 2.0882 1.2761 1.4645 30LEU CG 5105 3.458 6.975 4.438 -1.2860 0.1320 0.2093 30LEU HG 5106 3.504 6.890 4.493 -0.7733 1.2062 1.4917 30LEU CD1 5107 3.450 7.095 4.530 0.1941 0.1979 -0.0589 30LEU HD11 5108 3.389 7.069 4.619 0.5029 -1.1081 -0.2055 30LEU HD12 5109 3.423 7.195 4.489 -0.2737 1.3226 2.7566 30LEU HD13 5110 3.554 7.103 4.567 -0.4980 -0.4833 2.1810 30LEU CD2 5111 3.314 6.932 4.406 0.1122 0.3460 0.5741 30LEU HD21 5112 3.246 6.965 4.487 2.1628 0.8237 2.1656 30LEU HD22 5113 3.303 6.822 4.390 -0.4286 0.3502 0.8838 30LEU HD23 5114 3.287 6.987 4.313 -0.9980 -1.2188 -0.0748 30LEU C 5115 3.757 6.878 4.384 -0.8631 -0.6944 -0.6814 30LEU O 5116 3.809 6.895 4.495 -0.2337 0.4200 -0.4657 31ILE N 5117 3.755 6.760 4.323 -0.7125 0.2831 -0.3650 31ILE HN 5118 3.697 6.751 4.243 -0.6508 -1.9943 -0.2171 31ILE CA 5119 3.820 6.642 4.382 -0.0822 -0.5208 0.2364 31ILE HA 5120 3.774 6.636 4.479 -0.9568 -2.7290 -0.2536 31ILE CB 5121 3.763 6.516 4.314 -0.5159 -0.2944 0.8638 31ILE HB 5122 3.790 6.527 4.206 1.3834 0.6076 1.3921 31ILE CG2 5123 3.838 6.383 4.361 -0.5120 0.1892 0.0102 31ILE HG21 5124 3.803 6.292 4.308 0.5186 -0.0194 -0.3372 31ILE HG22 5125 3.838 6.364 4.470 -0.3184 1.8896 0.3281 31ILE HG23 5126 3.947 6.375 4.339 -0.3999 -2.7412 1.1965 31ILE CG1 5127 3.609 6.504 4.325 -0.4886 0.6322 0.2526 31ILE HG11 5128 3.585 6.413 4.265 0.1644 -0.0078 0.9411 31ILE HG12 5129 3.557 6.593 4.285 -0.1252 0.8307 0.2183 31ILE CD 5130 3.561 6.481 4.465 0.9329 0.4177 -0.2890 31ILE HD1 5131 3.590 6.568 4.527 1.0978 -0.1119 0.3953 31ILE HD2 5132 3.597 6.384 4.506 -0.0131 0.2196 0.0946 31ILE HD3 5133 3.451 6.488 4.474 1.0359 -0.1234 2.0249 31ILE C 5134 3.974 6.641 4.406 0.1520 -0.4587 -0.0654 31ILE O 5135 4.008 6.595 4.518 -0.1216 0.1443 0.5395 32PRO N 5136 4.063 6.687 4.321 0.0366 -0.2278 -0.4353 32PRO CD 5137 4.038 6.670 4.180 1.4485 -0.0775 0.2449 32PRO HD1 5138 3.963 6.746 4.149 1.3437 -0.4862 -0.5239 32PRO HD2 5139 4.018 6.564 4.153 2.5230 -0.0216 -0.8633 32PRO CA 5140 4.197 6.735 4.354 -0.3066 -0.8556 -0.2018 32PRO HA 5141 4.260 6.653 4.385 0.7632 0.0320 0.0595 32PRO CB 5142 4.251 6.788 4.218 -0.0888 0.8188 -0.3324 32PRO HB1 5143 4.361 6.779 4.220 -0.0995 0.8137 1.9180 32PRO HB2 5144 4.228 6.896 4.201 0.5949 1.1556 0.7760 32PRO CG 5145 4.175 6.693 4.121 0.9665 -0.7530 -0.2245 32PRO HG1 5146 4.177 6.730 4.017 1.4743 -2.1234 -0.7208 32PRO HG2 5147 4.233 6.599 4.124 2.5103 0.1042 4.0430 32PRO C 5148 4.214 6.837 4.462 -0.0343 -0.4708 0.4266 32PRO O 5149 4.312 6.840 4.531 0.2384 0.3978 -0.0919 33ALA N 5150 4.126 6.942 4.462 0.1556 -0.3943 -0.1651 33ALA HN 5151 4.047 6.957 4.404 -0.7642 2.7752 1.6355 33ALA CA 5152 4.127 7.042 4.576 0.2096 0.0479 0.1266 33ALA HA 5153 4.221 7.093 4.587 2.1410 -3.1228 -0.3008 33ALA CB 5154 4.024 7.161 4.560 -0.1126 0.1573 0.3455 33ALA HB1 5155 4.042 7.210 4.461 1.1728 1.0930 1.0211 33ALA HB2 5156 4.036 7.246 4.631 -2.1356 -0.1877 1.1709 33ALA HB3 5157 3.919 7.126 4.565 0.1674 -0.9129 -0.6728 33ALA C 5158 4.094 6.978 4.718 -0.0989 -0.8297 -0.0121 33ALA O 5159 4.150 7.008 4.822 -0.0518 0.2292 0.5665 34ILE N 5160 3.994 6.881 4.717 -0.4090 0.3661 -0.1370 34ILE HN 5161 3.972 6.852 4.624 1.1233 -0.0021 -0.4100 34ILE CA 5162 3.956 6.807 4.835 0.0402 -0.1982 -0.8061 34ILE HA 5163 3.951 6.877 4.916 2.6040 -1.1379 0.2661 34ILE CB 5164 3.826 6.717 4.833 -0.1591 -0.3026 0.7932 34ILE HB 5165 3.835 6.659 4.739 -2.4103 0.4634 0.0461 34ILE CG2 5166 3.825 6.610 4.949 0.0588 -0.2258 0.0396 34ILE HG21 5167 3.907 6.535 4.941 1.4481 0.8729 2.7294 34ILE HG22 5168 3.729 6.553 4.946 0.6465 -1.2733 0.4590 34ILE HG23 5169 3.832 6.666 5.044 -2.2499 0.4372 -0.1315 34ILE CG1 5170 3.695 6.795 4.825 -0.0337 -0.5901 -0.5922 34ILE HG11 5171 3.718 6.895 4.784 2.2068 -0.3334 1.0963 34ILE HG12 5172 3.679 6.814 4.933 -1.0291 -0.6452 -0.7237 34ILE CD 5173 3.573 6.734 4.752 0.5494 0.0501 0.3040 34ILE HD1 5174 3.566 6.624 4.764 -2.4643 0.0257 -0.8199 34ILE HD2 5175 3.585 6.744 4.642 -0.7156 -1.1921 0.0193 34ILE HD3 5176 3.475 6.784 4.772 0.0927 0.3730 -2.4032 34ILE C 5177 4.075 6.725 4.881 -0.2428 0.0913 -0.3018 34ILE O 5178 4.104 6.725 5.003 0.3375 0.7503 -0.0735 35TYR N 5179 4.145 6.654 4.791 -0.0758 0.2048 0.5293 35TYR HN 5180 4.119 6.656 4.695 1.6042 0.2324 0.0414 35TYR CA 5181 4.272 6.588 4.821 0.1886 0.3310 0.0681 35TYR HA 5182 4.239 6.524 4.902 -1.0209 0.3309 -0.4015 35TYR CB 5183 4.317 6.500 4.697 -0.2990 -0.4560 0.5092 35TYR HB1 5184 4.410 6.447 4.730 -1.0748 -1.8896 0.4935 35TYR HB2 5185 4.337 6.569 4.612 2.5852 2.7080 3.4172 35TYR CG 5186 4.231 6.387 4.654 -0.1538 -0.0338 0.0617 35TYR CD1 5187 4.132 6.331 4.749 0.1697 0.7043 -0.1303 35TYR HD1 5188 4.112 6.371 4.847 -2.1333 -0.6947 0.0330 35TYR CE1 5189 4.050 6.231 4.698 -0.0344 -0.0667 1.0677 35TYR HE1 5190 3.970 6.196 4.761 -0.7199 -1.9824 -0.7734 35TYR CZ 5191 4.057 6.188 4.563 0.2431 -0.5865 -0.4768 35TYR OH 5192 3.963 6.094 4.511 -0.0758 -0.9627 -0.5194 35TYR HH 5193 3.973 6.091 4.416 -1.8243 2.3066 -0.9643 35TYR CD2 5194 4.235 6.349 4.528 -0.2043 0.2100 0.2453 35TYR HD2 5195 4.293 6.411 4.460 -0.7813 1.2997 0.7117 35TYR CE2 5196 4.151 6.240 4.481 -0.9550 0.1436 0.7267 35TYR HE2 5197 4.171 6.219 4.377 2.5621 0.5736 1.1778 35TYR C 5198 4.382 6.672 4.884 0.0567 -0.0167 -0.0496 35TYR O 5199 4.436 6.641 4.989 0.3676 -0.0978 0.1735 36MET N 5200 4.411 6.782 4.820 -0.5753 -0.3911 0.2355 36MET HN 5201 4.355 6.810 4.742 0.5991 4.2977 0.7846 36MET CA 5202 4.504 6.887 4.870 -0.5579 -0.3848 0.3902 36MET HA 5203 4.598 6.834 4.871 0.4106 1.2685 -0.2374 36MET CB 5204 4.522 7.004 4.770 0.0888 0.8161 -0.0630 36MET HB1 5205 4.569 7.094 4.815 1.1161 -0.0439 0.6181 36MET HB2 5206 4.418 7.030 4.741 -0.9611 -1.3650 1.5167 36MET CG 5207 4.616 6.972 4.646 0.7169 -0.5535 0.8289 36MET HG1 5208 4.637 7.064 4.588 -1.0067 -0.9171 -0.4719 36MET HG2 5209 4.558 6.908 4.576 2.2321 -1.9765 0.7974 36MET SD 5210 4.782 6.906 4.678 0.2474 0.3222 0.2642 36MET CE 5211 4.842 6.888 4.503 -0.0188 0.4571 -0.8798 36MET HE1 5212 4.912 6.804 4.487 -1.4488 -0.3139 -3.7034 36MET HE2 5213 4.883 6.978 4.452 -0.3718 0.4963 -1.1021 36MET HE3 5214 4.758 6.875 4.431 0.8644 -0.5681 -1.7486 36MET C 5215 4.461 6.940 5.003 -0.0779 0.4953 -0.3773 36MET O 5216 4.544 6.962 5.092 -0.3159 -0.0732 0.2918 37LEU N 5217 4.329 6.955 5.028 0.5131 -0.4262 0.0749 37LEU HN 5218 4.264 6.954 4.953 0.2542 1.8694 0.1699 37LEU CA 5219 4.279 6.998 5.156 -0.3953 -0.7574 0.0709 37LEU HA 5220 4.326 7.093 5.178 0.8057 -1.1012 -0.8767 37LEU CB 5221 4.128 7.026 5.150 -0.3057 0.0010 -0.4898 37LEU HB1 5222 4.077 6.928 5.141 -0.9797 0.1678 1.1880 37LEU HB2 5223 4.094 7.086 5.063 1.2871 0.0355 -1.1173 37LEU CG 5224 4.070 7.075 5.279 -0.9576 0.3337 0.5363 37LEU HG 5225 4.106 7.007 5.360 1.1722 -2.0180 -2.1767 37LEU CD1 5226 4.117 7.219 5.315 -0.0099 -0.2531 0.4129 37LEU HD11 5227 4.062 7.265 5.400 0.8784 1.6031 0.0331 37LEU HD12 5228 4.097 7.274 5.221 2.5575 -0.6376 -0.4573 37LEU HD13 5229 4.227 7.218 5.332 -0.2627 3.2022 3.4003 37LEU CD2 5230 3.915 7.077 5.274 -0.4685 0.2001 -0.4337 37LEU HD21 5231 3.877 7.109 5.374 -1.0678 -0.6814 -0.3695 37LEU HD22 5232 3.878 6.978 5.241 0.5529 -0.3019 -0.1239 37LEU HD23 5233 3.866 7.150 5.207 -4.3140 -1.5237 0.2467 37LEU C 5234 4.314 6.903 5.261 0.0565 -0.3659 -0.1205 37LEU O 5235 4.376 6.937 5.359 0.8270 0.1946 -0.5145 38VAL N 5236 4.289 6.776 5.238 -0.2230 0.2334 -0.0359 38VAL HN 5237 4.238 6.739 5.161 -0.2036 -0.6663 0.3687 38VAL CA 5238 4.327 6.667 5.338 0.1103 -0.2805 0.5454 38VAL HA 5239 4.286 6.690 5.435 0.2385 0.4589 0.4319 38VAL CB 5240 4.271 6.530 5.298 -0.7897 -0.5082 0.3338 38VAL HB 5241 4.294 6.508 5.192 0.3638 -0.8641 0.6402 38VAL CG1 5242 4.322 6.412 5.388 -0.0410 -0.4700 0.0908 38VAL HG11 5243 4.432 6.416 5.408 0.0053 0.4538 -0.3129 38VAL HG12 5244 4.293 6.311 5.354 0.8101 -1.2585 1.6085 38VAL HG13 5245 4.281 6.427 5.490 0.6401 -0.2116 0.3374 38VAL CG2 5246 4.116 6.531 5.303 0.8111 -0.4922 -0.1623 38VAL HG21 5247 4.061 6.587 5.225 0.5855 -1.9614 -1.1022 38VAL HG22 5248 4.091 6.571 5.403 -0.7780 -1.6692 -0.0546 38VAL HG23 5249 4.079 6.427 5.291 2.4427 -1.1566 0.3011 38VAL C 5250 4.477 6.660 5.368 -0.1781 -0.4012 -0.2704 38VAL O 5251 4.519 6.646 5.485 -0.7672 0.0243 0.3313 39PHE N 5252 4.568 6.683 5.267 0.2635 0.1681 0.1054 39PHE HN 5253 4.530 6.678 5.174 0.9117 -1.3870 -0.1029 39PHE CA 5254 4.710 6.701 5.288 0.0016 0.8585 -0.3588 39PHE HA 5255 4.737 6.608 5.335 -2.5772 0.7911 1.2027 39PHE CB 5256 4.778 6.714 5.148 0.2353 -0.0982 -0.8611 39PHE HB1 5257 4.725 6.794 5.092 0.0800 1.2426 1.0976 39PHE HB2 5258 4.773 6.624 5.083 1.0805 -1.0877 0.3871 39PHE CG 5259 4.917 6.755 5.147 -0.0104 0.5727 -0.1914 39PHE CD1 5260 5.010 6.680 5.222 -0.1613 -0.0064 -0.1312 39PHE HD1 5261 4.981 6.596 5.283 -0.2340 -0.8314 -1.2592 39PHE CE1 5262 5.143 6.720 5.224 -0.0279 -0.4419 -0.5676 39PHE HE1 5263 5.201 6.650 5.282 -4.2912 -3.6960 0.3480 39PHE CZ 5264 5.186 6.833 5.146 -1.0625 -0.6490 0.4100 39PHE HZ 5265 5.291 6.859 5.143 -1.5862 1.6817 0.5088 39PHE CD2 5266 4.959 6.869 5.075 -0.0621 -0.0171 -0.3590 39PHE HD2 5267 4.881 6.924 5.025 1.3977 0.9478 -1.6803 39PHE CE2 5268 5.095 6.902 5.068 0.3713 -1.0749 -0.0787 39PHE HE2 5269 5.136 6.987 5.015 0.6791 0.1593 2.0561 39PHE C 5270 4.750 6.815 5.387 0.2569 -0.2641 1.2795 39PHE O 5271 4.813 6.774 5.485 -0.1715 -0.6191 0.3383 40LEU N 5272 4.695 6.935 5.376 0.2138 0.5436 -0.4710 40LEU HN 5273 4.645 6.962 5.294 -0.7512 -1.0214 -0.4512 40LEU CA 5274 4.709 7.036 5.473 -0.1830 -0.6052 -0.0836 40LEU HA 5275 4.814 7.060 5.486 -0.6621 0.0831 3.4789 40LEU CB 5276 4.657 7.173 5.419 0.2758 0.4346 -0.5098 40LEU HB1 5277 4.549 7.177 5.398 0.1979 0.7883 -0.0741 40LEU HB2 5278 4.709 7.195 5.324 3.1987 -2.2382 0.2984 40LEU CG 5279 4.676 7.291 5.526 0.9766 0.4871 0.1905 40LEU HG 5280 4.705 7.253 5.626 -1.4913 2.2355 1.6753 40LEU CD1 5281 4.794 7.385 5.494 0.1662 0.4224 0.4624 40LEU HD11 5282 4.767 7.443 5.403 -1.6757 1.2410 1.4715 40LEU HD12 5283 4.889 7.328 5.491 0.7775 1.4583 -0.5558 40LEU HD13 5284 4.815 7.464 5.570 2.0579 -0.6831 1.1379 40LEU CD2 5285 4.550 7.381 5.545 0.6047 0.2063 0.2691 40LEU HD21 5286 4.467 7.308 5.552 1.7971 -1.3176 -0.6786 40LEU HD22 5287 4.536 7.449 5.459 -0.6289 0.7613 0.8886 40LEU HD23 5288 4.554 7.450 5.632 -0.1115 0.1221 0.3687 40LEU C 5289 4.659 7.008 5.612 0.2434 0.9215 -0.9101 40LEU O 5290 4.736 6.999 5.708 -0.5675 -0.0873 -0.3410 41LEU N 5291 4.528 6.970 5.628 -0.6819 0.2233 -0.0478 41LEU HN 5292 4.463 6.962 5.553 -2.4169 -2.7597 1.5782 41LEU CA 5293 4.465 6.947 5.761 0.5597 -1.2169 0.0995 41LEU HA 5294 4.501 7.028 5.823 -0.5799 1.1333 -2.1123 41LEU CB 5295 4.310 6.954 5.755 -0.7392 -0.2020 0.1966 41LEU HB1 5296 4.263 6.938 5.854 -0.1203 1.1262 0.7118 41LEU HB2 5297 4.267 6.873 5.691 -1.0956 -0.8215 1.1937 41LEU CG 5298 4.245 7.087 5.705 -0.8096 0.3429 0.5451 41LEU HG 5299 4.308 7.108 5.616 0.0495 -2.5767 0.3650 41LEU CD1 5300 4.097 7.086 5.670 0.3356 1.1073 0.1801 41LEU HD11 5301 4.035 7.059 5.758 0.6844 0.1008 0.1284 41LEU HD12 5302 4.074 7.021 5.583 0.4160 -1.0216 1.6891 41LEU HD13 5303 4.067 7.192 5.649 -0.1782 0.9226 -0.0391 41LEU CD2 5304 4.268 7.207 5.797 -0.4196 0.4468 -0.0449 41LEU HD21 5305 4.230 7.297 5.744 -2.1341 -0.4048 -0.3269 41LEU HD22 5306 4.377 7.208 5.815 -0.2753 2.1040 -0.8336 41LEU HD23 5307 4.211 7.204 5.892 -1.8413 0.7816 -0.8543 41LEU C 5308 4.503 6.815 5.825 0.3005 -0.4525 1.0376 41LEU O 5309 4.518 6.798 5.941 0.6532 0.3851 0.1604 42GLY N 5310 4.529 6.709 5.738 -0.3736 -0.7233 0.4169 42GLY HN 5311 4.517 6.714 5.639 -2.4094 1.4962 0.6692 42GLY CA 5312 4.589 6.585 5.791 -0.3937 -0.7034 -0.4034 42GLY HA1 5313 4.576 6.517 5.708 0.4280 -0.0297 -1.1064 42GLY HA2 5314 4.528 6.565 5.878 0.1924 -0.8613 -0.0194 42GLY C 5315 4.733 6.606 5.836 0.0505 -0.0836 -0.1507 42GLY O 5316 4.773 6.548 5.933 -0.1383 -0.5761 0.1708 43THR N 5317 4.813 6.681 5.762 0.5592 0.2700 -0.1325 43THR HN 5318 4.768 6.710 5.678 0.1475 1.4995 0.5007 43THR CA 5319 4.951 6.703 5.807 -0.0651 -0.2923 0.2370 43THR HA 5320 4.994 6.605 5.824 3.2954 0.9341 -0.2922 43THR CB 5321 5.047 6.772 5.703 0.3772 0.0813 -0.7826 43THR HB 5322 5.144 6.799 5.749 0.0322 -0.8164 0.5261 43THR OG1 5323 4.997 6.885 5.635 0.0663 0.1076 0.1224 43THR HG1 5324 4.922 6.849 5.587 -0.5113 -1.2761 1.9395 43THR CG2 5325 5.074 6.670 5.598 0.5233 -0.4613 -0.2278 43THR HG21 5326 5.130 6.589 5.648 -1.8539 -0.9000 2.0122 43THR HG22 5327 5.137 6.709 5.516 -1.5946 2.7747 -0.5209 43THR HG23 5328 4.990 6.631 5.537 -1.0599 1.4777 0.5808 43THR C 5329 4.958 6.781 5.933 0.7823 -0.6777 -0.9074 43THR O 5330 5.007 6.731 6.031 -0.0614 -0.2883 0.1259 44THR N 5331 4.900 6.898 5.942 -0.0776 0.5260 -0.4283 44THR HN 5332 4.854 6.928 5.859 -0.7914 -0.0388 -0.2503 44THR CA 5333 4.899 6.985 6.062 -0.0923 0.2533 0.5770 44THR HA 5334 5.004 6.992 6.085 0.7676 -2.9990 -1.5633 44THR CB 5335 4.837 7.123 6.031 -0.0963 -0.5374 -0.5381 44THR HB 5336 4.726 7.115 6.032 -0.3153 1.5512 -1.4437 44THR OG1 5337 4.866 7.181 5.907 0.0509 0.0614 -0.3425 44THR HG1 5338 4.839 7.117 5.841 0.5848 -0.1266 -0.3804 44THR CG2 5339 4.882 7.227 6.133 -0.0030 0.1269 -0.7765 44THR HG21 5340 4.825 7.320 6.110 2.4552 2.2084 1.0659 44THR HG22 5341 4.991 7.231 6.116 -0.1497 -1.8730 -2.6726 44THR HG23 5342 4.859 7.200 6.238 1.4883 -0.2851 -0.5338 44THR C 5343 4.837 6.916 6.188 -0.4653 -0.9569 0.4119 44THR O 5344 4.897 6.908 6.297 -0.3931 0.3157 0.1072 45GLY N 5345 4.722 6.853 6.159 0.1539 0.3335 0.4511 45GLY HN 5346 4.701 6.844 6.061 -1.1995 0.7119 0.6856 45GLY CA 5347 4.638 6.776 6.253 0.2740 -0.7277 -0.0051 45GLY HA1 5348 4.558 6.733 6.195 -0.1652 0.1106 -0.0363 45GLY HA2 5349 4.612 6.832 6.341 2.2566 -0.0152 0.1883 45GLY C 5350 4.715 6.660 6.307 -0.2127 0.7483 -0.1728 45GLY O 5351 4.742 6.653 6.428 0.6799 -0.3682 -0.8132 46ASN N 5352 4.751 6.561 6.224 0.2253 0.3695 -0.0195 46ASN HN 5353 4.726 6.570 6.128 0.2772 2.4818 0.1107 46ASN CA 5354 4.826 6.445 6.270 -0.5531 -0.2303 -0.2613 46ASN HA 5355 4.769 6.397 6.349 0.1323 -0.7951 -0.1053 46ASN CB 5356 4.836 6.334 6.171 0.4612 -0.0589 -0.8437 46ASN HB1 5357 4.868 6.236 6.213 -0.6060 -1.0533 -2.2465 46ASN HB2 5358 4.894 6.356 6.079 -1.7188 -3.2016 -3.2144 46ASN CG 5359 4.697 6.287 6.147 0.1510 -0.0569 0.4576 46ASN OD1 5360 4.625 6.255 6.240 -0.5887 -0.0039 0.1049 46ASN ND2 5361 4.655 6.297 6.020 0.0745 -0.2103 0.0819 46ASN HD21 5362 4.563 6.263 6.001 -0.1034 1.4171 -2.4313 46ASN HD22 5363 4.713 6.338 5.949 -1.2822 0.3558 -0.7375 46ASN C 5364 4.968 6.480 6.335 0.3186 0.6011 -0.1618 46ASN O 5365 5.000 6.417 6.432 0.0508 0.0898 -0.3715 47GLY N 5366 5.046 6.580 6.284 -0.2731 0.7368 0.4462 47GLY HN 5367 5.019 6.634 6.205 0.9988 0.4460 -0.2225 47GLY CA 5368 5.161 6.639 6.361 0.1999 -0.3439 0.2504 47GLY HA1 5369 5.184 6.730 6.307 -1.4800 0.8319 1.4279 47GLY HA2 5370 5.250 6.577 6.360 0.5876 0.1676 -1.5822 47GLY C 5371 5.132 6.676 6.511 0.0445 -0.7156 -0.5361 47GLY O 5372 5.202 6.625 6.605 -0.0898 0.0691 0.1893 48LEU N 5373 5.022 6.753 6.535 0.1528 -0.9766 -0.2474 48LEU HN 5374 4.968 6.788 6.459 -0.9759 0.4948 1.1715 48LEU CA 5375 4.984 6.798 6.675 -0.3346 -0.7081 0.1602 48LEU HA 5376 5.077 6.823 6.724 -0.1971 0.1638 -0.5117 48LEU CB 5377 4.881 6.912 6.670 -0.3153 0.3317 0.3162 48LEU HB1 5378 4.821 6.929 6.762 -0.9042 1.9079 -0.3202 48LEU HB2 5379 4.801 6.884 6.598 0.2319 2.3666 -1.1949 48LEU CG 5380 4.934 7.041 6.613 0.2124 0.4794 0.1423 48LEU HG 5381 4.979 7.033 6.512 1.3356 -1.8721 0.7585 48LEU CD1 5382 4.818 7.144 6.594 0.2875 -0.0580 -0.0107 48LEU HD11 5383 4.859 7.244 6.569 1.0580 -0.5256 -0.6562 48LEU HD12 5384 4.757 7.162 6.685 -0.0972 -2.5183 0.3001 48LEU HD13 5385 4.742 7.119 6.516 -0.4544 1.2938 0.2421 48LEU CD2 5386 5.043 7.104 6.696 -0.4365 -0.2653 -0.0314 48LEU HD21 5387 5.121 7.032 6.729 -0.5551 -0.9765 -1.2478 48LEU HD22 5388 5.006 7.140 6.794 1.4518 -0.9029 0.9735 48LEU HD23 5389 5.087 7.191 6.642 -1.7912 -1.8240 -3.9453 48LEU C 5390 4.931 6.683 6.750 -0.2460 -0.1531 -0.0120 48LEU O 5391 4.956 6.667 6.870 -0.4841 0.0535 -0.6339 49VAL N 5392 4.853 6.591 6.693 -0.0146 0.5393 -1.1612 49VAL HN 5393 4.825 6.603 6.598 -1.2248 -1.8203 -1.1699 49VAL CA 5394 4.824 6.462 6.764 0.2883 -0.4167 -0.7981 49VAL HA 5395 4.781 6.490 6.859 0.1173 -1.9276 -0.4067 49VAL CB 5396 4.706 6.393 6.697 -0.0245 0.4377 -0.1928 49VAL HB 5397 4.728 6.385 6.588 -0.6765 0.4082 -0.3250 49VAL CG1 5398 4.684 6.247 6.748 0.2731 0.5424 -0.2083 49VAL HG11 5399 4.774 6.183 6.754 -0.9131 -1.1918 -0.3958 49VAL HG12 5400 4.613 6.193 6.682 -1.1049 0.8182 1.0139 49VAL HG13 5401 4.627 6.253 6.843 -0.1572 1.5579 -0.5108 49VAL CG2 5402 4.576 6.465 6.724 -0.7179 0.0032 -0.1747 49VAL HG21 5403 4.492 6.406 6.680 -1.2144 -0.5638 1.4567 49VAL HG22 5404 4.571 6.569 6.685 0.4843 -0.2467 -1.0585 49VAL HG23 5405 4.549 6.452 6.831 -0.0373 1.3465 0.1782 49VAL C 5406 4.941 6.375 6.793 0.4743 -1.1221 0.5377 49VAL O 5407 4.946 6.314 6.892 -0.0694 0.0430 -0.4649 50LEU N 5408 5.045 6.360 6.703 -0.8126 -1.1554 -0.1248 50LEU HN 5409 5.034 6.395 6.610 -2.1517 -1.1895 0.0117 50LEU CA 5410 5.171 6.289 6.722 0.0974 0.4781 -0.4278 50LEU HA 5411 5.150 6.192 6.764 -2.6278 0.2364 -2.1120 50LEU CB 5412 5.244 6.273 6.580 -0.0573 -0.3455 -0.2177 50LEU HB1 5413 5.279 6.372 6.544 1.1202 -1.0554 -1.1330 50LEU HB2 5414 5.171 6.247 6.501 2.7258 0.2283 -3.2164 50LEU CG 5415 5.371 6.184 6.585 -0.3185 0.4974 -0.1988 50LEU HG 5416 5.427 6.240 6.663 0.0367 1.0461 -0.8331 50LEU CD1 5417 5.344 6.033 6.625 -0.1172 -0.4908 0.0676 50LEU HD11 5418 5.441 5.979 6.616 -0.5146 -1.1089 -0.7302 50LEU HD12 5419 5.276 5.987 6.550 -0.7371 0.9656 -0.2865 50LEU HD13 5420 5.307 6.033 6.729 -2.0929 1.3021 -0.5652 50LEU CD2 5421 5.450 6.189 6.449 0.1919 0.1877 0.1917 50LEU HD21 5422 5.553 6.148 6.458 0.8083 1.9144 1.6727 50LEU HD22 5423 5.462 6.295 6.419 0.3477 -0.2878 -1.5402 50LEU HD23 5424 5.408 6.137 6.360 2.9066 -1.0565 -0.4846 50LEU C 5425 5.261 6.359 6.825 0.5921 -1.1367 -0.0412 50LEU O 5426 5.331 6.292 6.894 -0.1644 -0.4600 -0.2225 51TRP N 5427 5.256 6.493 6.832 0.0111 1.3236 -0.2785 51TRP HN 5428 5.209 6.543 6.760 0.3323 0.3037 -1.2248 51TRP CA 5429 5.322 6.559 6.938 0.0196 -0.8014 0.8576 51TRP HA 5430 5.422 6.519 6.945 -0.3982 -2.6531 -2.0376 51TRP CB 5431 5.343 6.709 6.896 -0.0409 -0.0831 0.1601 51TRP HB1 5432 5.239 6.730 6.862 -0.2796 -0.0290 0.9010 51TRP HB2 5433 5.405 6.721 6.805 0.5244 1.1957 0.6898 51TRP CG 5434 5.375 6.819 6.996 -0.2774 -0.5308 0.1157 51TRP CD1 5435 5.502 6.872 7.027 -0.0670 0.4600 0.4077 51TRP HD1 5436 5.590 6.842 6.973 -1.2768 -0.2925 -1.2099 51TRP NE1 5437 5.484 6.976 7.112 -0.4341 -0.2256 -1.0050 51TRP HE1 5438 5.554 7.014 7.169 0.9384 -1.9836 -1.4474 51TRP CE2 5439 5.351 6.990 7.147 -0.2441 -0.0905 -0.6181 51TRP CD2 5440 5.275 6.897 7.071 -0.1423 -0.0021 0.6085 51TRP CE3 5441 5.141 6.891 7.081 0.2022 0.5967 -0.4974 51TRP HE3 5442 5.091 6.816 7.021 1.7362 -0.4336 -0.5520 51TRP CZ3 5443 5.072 6.969 7.175 -0.2986 0.0799 -0.3527 51TRP HZ3 5444 4.965 6.955 7.179 -0.3033 -0.2649 -1.5120 51TRP CZ2 5445 5.290 7.066 7.236 0.9555 -0.3891 -0.0735 51TRP HZ2 5446 5.344 7.126 7.308 0.6587 -0.3975 0.1560 51TRP CH2 5447 5.151 7.048 7.255 0.2811 -0.0003 0.4632 51TRP HH2 5448 5.100 7.100 7.335 1.1025 -2.4591 2.7024 51TRP C 5449 5.269 6.542 7.079 0.5609 -0.4435 0.3695 51TRP O 5450 5.345 6.523 7.175 0.4238 1.1476 0.4371 52THR N 5451 5.139 6.534 7.096 0.8643 -0.5990 -0.6010 52THR HN 5452 5.079 6.547 7.019 -1.9151 1.0458 1.6640 52THR CA 5453 5.089 6.535 7.229 1.0348 0.1055 0.1850 52THR HA 5454 5.141 6.611 7.286 2.0655 -0.3120 -0.1831 52THR CB 5455 4.942 6.584 7.246 -0.3590 -0.2021 -0.1631 52THR HB 5456 4.941 6.692 7.219 0.8054 0.0813 0.8786 52THR OG1 5457 4.891 6.573 7.379 -0.3393 0.3930 0.1302 52THR HG1 5458 4.963 6.606 7.433 -0.3699 0.9134 -0.1394 52THR CG2 5459 4.859 6.505 7.150 0.0597 -0.0805 -0.1910 52THR HG21 5460 4.763 6.556 7.126 1.5180 2.1109 -1.7374 52THR HG22 5461 4.842 6.397 7.168 -2.0384 0.0596 -0.9764 52THR HG23 5462 4.908 6.502 7.050 0.9427 -2.8082 0.2303 52THR C 5463 5.116 6.404 7.302 -0.0060 0.5945 0.4018 52THR O 5464 5.141 6.400 7.422 0.5674 0.1149 0.3787 53VAL N 5465 5.125 6.287 7.235 0.3005 0.1372 0.3200 53VAL HN 5466 5.127 6.290 7.136 0.7399 1.2515 0.3501 53VAL CA 5467 5.135 6.154 7.300 0.6250 0.0855 -0.5767 53VAL HA 5468 5.087 6.162 7.397 -0.3593 -0.5981 -0.9941 53VAL CB 5469 5.062 6.054 7.213 0.5173 -0.1792 -0.2792 53VAL HB 5470 5.053 5.957 7.267 -1.3323 -1.2937 -2.3955 53VAL CG1 5471 4.911 6.094 7.205 0.0853 0.1183 0.3417 53VAL HG11 5472 4.862 6.112 7.303 -0.5447 -1.3621 0.3164 53VAL HG12 5473 4.851 6.013 7.159 0.4038 -0.0530 0.2237 53VAL HG13 5474 4.892 6.180 7.137 0.9000 -0.8574 -1.1793 53VAL CG2 5475 5.128 6.037 7.072 -0.2030 0.3289 -0.3339 53VAL HG21 5476 5.159 6.133 7.024 -0.6767 0.3540 -0.5907 53VAL HG22 5477 5.052 5.997 7.002 -1.6615 0.5209 1.0743 53VAL HG23 5478 5.220 5.975 7.074 -0.0918 0.3806 -2.1217 53VAL C 5479 5.274 6.116 7.333 -0.0686 0.0904 -0.0698 53VAL O 5480 5.299 6.034 7.422 0.1551 -0.3665 0.2193 54PHE N 5481 5.369 6.184 7.270 0.1921 -0.3302 -0.2547 54PHE HN 5482 5.358 6.252 7.198 -0.5838 1.9654 1.8880 54PHE CA 5483 5.506 6.178 7.317 -0.6207 0.8162 -0.1554 54PHE HA 5484 5.522 6.102 7.392 -0.5922 1.8990 0.9619 54PHE CB 5485 5.606 6.160 7.199 -0.0971 -0.1977 -0.4477 54PHE HB1 5486 5.712 6.164 7.229 0.4877 -1.2803 -2.2014 54PHE HB2 5487 5.608 6.248 7.131 1.8353 0.4908 0.4342 54PHE CG 5488 5.579 6.029 7.124 1.1685 0.4072 0.3948 54PHE CD1 5489 5.523 6.025 6.993 0.1412 -0.0028 -0.4042 54PHE HD1 5490 5.493 6.114 6.940 3.8043 0.1995 -2.5010 54PHE CE1 5491 5.508 5.908 6.923 0.3830 0.0379 -0.2587 54PHE HE1 5492 5.491 5.914 6.817 4.8193 -0.7052 -1.2049 54PHE CZ 5493 5.553 5.789 6.978 -0.1345 0.3710 0.7548 54PHE HZ 5494 5.531 5.696 6.926 0.9871 0.9755 -0.8939 54PHE CD2 5495 5.615 5.906 7.178 -0.2414 -0.9901 0.1129 54PHE HD2 5496 5.644 5.907 7.282 -0.1864 -3.9338 0.2286 54PHE CE2 5497 5.589 5.785 7.112 0.0537 -0.2205 0.6271 54PHE HE2 5498 5.615 5.689 7.154 -0.6716 -1.0878 -0.8003 54PHE C 5499 5.557 6.298 7.401 0.4993 0.1638 -0.8125 54PHE O 5500 5.672 6.300 7.446 0.4538 -0.0140 -0.0163 55ARG N 5501 5.467 6.401 7.423 -0.3864 -0.2858 -0.7532 55ARG HN 5502 5.382 6.397 7.372 0.7244 -1.7532 -2.6205 55ARG CA 5503 5.514 6.519 7.486 0.1342 -0.7547 0.1972 55ARG HA 5504 5.606 6.544 7.433 -0.5610 0.7296 -0.3797 55ARG CB 5505 5.414 6.638 7.450 -0.5619 1.0726 -0.1096 55ARG HB1 5506 5.318 6.600 7.491 -0.0197 0.9343 1.0838 55ARG HB2 5507 5.409 6.652 7.340 0.1699 -0.3852 -0.3587 55ARG CG 5508 5.454 6.770 7.521 0.5733 -0.2136 -0.2834 55ARG HG1 5509 5.495 6.837 7.442 -1.2593 0.3425 -0.8261 55ARG HG2 5510 5.521 6.761 7.609 -1.5839 -0.0256 1.4751 55ARG CD 5511 5.327 6.847 7.568 -0.5954 -0.3955 -0.2996 55ARG HD1 5512 5.302 6.808 7.669 1.0035 -0.1415 0.2146 55ARG HD2 5513 5.250 6.843 7.487 0.4201 -0.9066 -1.2651 55ARG NE 5514 5.366 6.996 7.579 0.0144 0.1531 0.4531 55ARG HE 5515 5.461 7.013 7.554 0.6540 -1.3549 1.6842 55ARG CZ 5516 5.307 7.074 7.666 0.1493 0.2117 -0.3058 55ARG NH1 5517 5.191 7.044 7.720 0.0196 0.3326 0.3546 55ARG HH11 5518 5.154 6.951 7.718 3.2354 -1.0752 0.6450 55ARG HH12 5519 5.152 7.111 7.784 -0.8958 -0.6515 0.8531 55ARG NH2 5520 5.351 7.194 7.693 0.4973 -0.0639 -0.1781 55ARG HH21 5521 5.426 7.230 7.637 0.1673 -0.0082 -0.5914 55ARG HH22 5522 5.283 7.256 7.731 -0.1258 -0.2805 -0.9130 55ARG C 5523 5.547 6.491 7.631 -0.2463 -0.2133 0.3390 55ARG O 5524 5.653 6.523 7.683 0.0401 -0.2508 -0.2255 56SER N 5525 5.455 6.408 7.691 0.1203 -0.0999 -0.3508 56SER HN 5526 5.363 6.407 7.652 -0.6320 -0.5331 1.3541 56SER CA 5527 5.470 6.346 7.818 -0.3672 0.1920 -0.7568 56SER HA 5528 5.491 6.430 7.884 -0.4869 0.5205 -1.1330 56SER CB 5529 5.334 6.278 7.871 0.0622 -0.6346 0.7324 56SER HB1 5530 5.358 6.207 7.953 1.4271 -1.0967 -0.0307 56SER HB2 5531 5.282 6.219 7.792 -0.8292 -2.4842 2.6185 56SER OG 5532 5.246 6.370 7.934 -0.2928 -0.7029 0.1744 56SER HG1 5533 5.209 6.421 7.862 -0.4301 0.1259 0.8182 56SER C 5534 5.578 6.247 7.837 0.5812 -0.1799 -0.4313 56SER O 5535 5.599 6.161 7.750 0.3621 0.2657 -0.2914 57SER N 5536 5.652 6.256 7.953 0.3932 0.0481 0.4757 57SER HN 5537 5.630 6.329 8.017 -0.7330 2.1682 -2.0901 57SER CA 5538 5.749 6.165 7.998 -0.4179 0.5373 0.3314 57SER HA 5539 5.839 6.166 7.937 0.5125 -0.3444 1.6191 57SER CB 5540 5.790 6.197 8.142 -0.1333 -0.1674 0.1703 57SER HB1 5541 5.862 6.122 8.180 -1.9160 -1.5626 0.9093 57SER HB2 5542 5.703 6.199 8.210 0.7090 -0.7908 1.2854 57SER OG 5543 5.851 6.327 8.140 -0.0975 0.5945 -0.0170 57SER HG1 5544 5.840 6.372 8.225 1.1509 -0.6607 0.8519 57SER C 5545 5.709 6.016 7.998 -0.2482 -0.5276 -0.0541 57SER O 5546 5.598 5.995 8.043 0.0849 -0.2827 0.2241 58ARG N 5547 5.790 5.917 7.962 -1.1155 0.1855 -0.1705 58ARG HN 5548 5.887 5.940 7.962 -0.9138 -0.5967 -1.1613 58ARG CA 5549 5.769 5.774 7.945 -0.3626 -0.4197 -0.4276 58ARG HA 5550 5.726 5.773 7.846 -0.6586 0.8477 -0.3329 58ARG CB 5551 5.891 5.684 7.958 -0.2616 -0.0349 0.0638 58ARG HB1 5552 5.839 5.590 7.930 0.1434 -0.7566 1.6527 58ARG HB2 5553 5.941 5.687 8.057 -0.2597 2.8737 0.0710 58ARG CG 5554 6.015 5.711 7.867 0.0793 -0.0533 0.1096 58ARG HG1 5555 6.092 5.775 7.916 2.7050 -1.6908 -1.5905 58ARG HG2 5556 5.991 5.749 7.765 -0.1263 0.4733 0.3505 58ARG CD 5557 6.077 5.577 7.834 0.9766 0.6263 -0.3163 58ARG HD1 5558 6.012 5.515 7.767 -0.8783 1.2489 0.8238 58ARG HD2 5559 6.092 5.527 7.932 -1.7316 0.9648 0.3641 58ARG NE 5560 6.206 5.605 7.762 -0.0522 -0.1695 0.0032 58ARG HE 5561 6.222 5.701 7.737 -2.3529 0.6446 1.3107 58ARG CZ 5562 6.304 5.522 7.732 0.2572 -0.3232 -0.1353 58ARG NH1 5563 6.296 5.396 7.763 0.0548 -0.2306 -0.1609 58ARG HH11 5564 6.205 5.358 7.781 0.5763 -1.7414 -0.5102 58ARG HH12 5565 6.364 5.334 7.725 0.6162 0.4170 -0.2188 58ARG NH2 5566 6.412 5.561 7.666 -0.4861 0.4980 0.1459 58ARG HH21 5567 6.418 5.657 7.640 -0.4156 0.1667 -1.1289 58ARG HH22 5568 6.487 5.496 7.662 -0.9418 -0.0158 -0.2299 58ARG C 5569 5.657 5.717 8.039 0.0240 0.1750 -0.6017 58ARG O 5570 5.555 5.668 7.986 0.5451 -0.4184 0.1740 59GLU N 5571 5.676 5.724 8.175 0.4082 -0.2313 -0.0570 59GLU HN 5572 5.756 5.776 8.205 -1.0761 3.1037 -1.3548 59GLU CA 5573 5.592 5.658 8.270 0.3721 -0.0656 -0.3666 59GLU HA 5574 5.571 5.566 8.216 -1.6843 -0.3898 0.8884 59GLU CB 5575 5.653 5.619 8.409 0.2086 -0.3292 -0.5138 59GLU HB1 5576 5.579 5.606 8.491 -0.0849 -0.4910 -0.8013 59GLU HB2 5577 5.718 5.704 8.439 0.9467 -0.0012 -2.7962 59GLU CG 5578 5.750 5.498 8.412 0.4594 -1.0862 -0.0576 59GLU HG1 5579 5.839 5.523 8.351 -1.3451 0.9143 -2.0667 59GLU HG2 5580 5.695 5.407 8.381 -1.8594 -0.3929 1.6672 59GLU CD 5581 5.783 5.467 8.557 -0.8407 0.1831 -0.0844 59GLU OE1 5582 5.743 5.362 8.619 -0.3256 -0.2690 -0.0463 59GLU OE2 5583 5.857 5.548 8.617 -0.7802 0.4280 -0.0108 59GLU C 5584 5.462 5.732 8.281 0.3352 0.1118 1.0358 59GLU O 5585 5.362 5.670 8.317 0.1520 0.1004 -0.3567 60LYS N 5586 5.450 5.862 8.246 0.2204 -0.3952 0.1729 60LYS HN 5587 5.523 5.905 8.194 -2.4374 2.8898 -1.2496 60LYS CA 5588 5.327 5.938 8.254 -0.2547 -0.2677 -0.7632 60LYS HA 5589 5.266 5.892 8.330 0.3468 -0.9325 -0.6712 60LYS CB 5590 5.365 6.092 8.275 0.5923 -0.3184 -0.5701 60LYS HB1 5591 5.276 6.152 8.307 0.9716 0.6553 -1.2682 60LYS HB2 5592 5.400 6.140 8.181 1.9693 2.4593 1.2387 60LYS CG 5593 5.466 6.110 8.388 -0.3254 0.5553 0.7687 60LYS HG1 5594 5.476 6.219 8.405 -0.9659 0.9867 -1.2484 60LYS HG2 5595 5.568 6.075 8.362 -0.0487 0.4969 1.9234 60LYS CD 5596 5.426 6.046 8.515 0.2477 0.0730 0.1304 60LYS HD1 5597 5.502 6.066 8.594 1.5198 -3.6054 0.0384 60LYS HD2 5598 5.426 5.935 8.508 -0.7938 0.0634 0.1848 60LYS CE 5599 5.283 6.092 8.568 -0.1366 -0.0280 0.4814 60LYS HE1 5600 5.245 6.040 8.658 2.2463 0.1675 1.6715 60LYS HE2 5601 5.208 6.062 8.491 1.0754 -1.7302 -0.1098 60LYS NZ 5602 5.286 6.238 8.594 0.2457 -0.1808 0.2126 60LYS HZ1 5603 5.210 6.258 8.662 -1.0732 -1.4971 -0.7839 60LYS HZ2 5604 5.271 6.282 8.501 -0.3715 1.6868 1.1404 60LYS HZ3 5605 5.376 6.275 8.630 0.3301 -0.1472 -0.0332 60LYS C 5606 5.243 5.929 8.127 -0.0146 0.0414 -0.5547 60LYS O 5607 5.148 6.001 8.114 0.2116 0.1854 0.5193 61ARG N 5608 5.285 5.848 8.028 -0.1512 -0.6432 0.2572 61ARG HN 5609 5.366 5.789 8.030 1.5849 1.4463 -2.0051 61ARG CA 5610 5.207 5.822 7.912 0.0801 -0.3406 -0.1643 61ARG HA 5611 5.156 5.908 7.871 0.9203 0.1026 -0.3124 61ARG CB 5612 5.291 5.767 7.785 -0.2609 -1.2318 -0.1322 61ARG HB1 5613 5.223 5.735 7.703 -0.6314 -1.7281 0.3614 61ARG HB2 5614 5.341 5.673 7.816 0.6949 -0.0382 2.2330 61ARG CG 5615 5.391 5.871 7.729 -0.0325 -0.2860 0.1657 61ARG HG1 5616 5.441 5.919 7.816 -0.8584 -2.5590 2.0275 61ARG HG2 5617 5.331 5.942 7.669 0.1936 -0.5159 -0.3341 61ARG CD 5618 5.480 5.808 7.622 -0.0804 0.1476 0.4887 61ARG HD1 5619 5.435 5.795 7.521 0.6015 1.5281 -0.0265 61ARG HD2 5620 5.521 5.709 7.652 -0.6166 -0.1091 0.3831 61ARG NE 5621 5.593 5.906 7.616 -0.2645 -0.7105 0.1537 61ARG HE 5622 5.571 5.995 7.656 -3.9611 -2.0378 1.4935 61ARG CZ 5623 5.715 5.883 7.576 -0.5090 0.2526 0.1009 61ARG NH1 5624 5.754 5.763 7.536 0.2697 -0.0157 0.0952 61ARG HH11 5625 5.852 5.744 7.525 0.1454 -1.0613 0.6440 61ARG HH12 5626 5.711 5.683 7.576 1.7591 -1.9856 -1.9449 61ARG NH2 5627 5.802 5.984 7.562 0.5044 -0.1894 -0.3576 61ARG HH21 5628 5.881 5.978 7.501 1.0095 -0.4488 0.3129 61ARG HH22 5629 5.766 6.072 7.592 -0.1485 0.5277 -3.0387 61ARG C 5630 5.105 5.717 7.937 0.3958 0.2855 0.0790 61ARG O 5631 5.129 5.626 8.021 -0.5674 0.0452 0.8170 62ARG N 5632 4.990 5.726 7.869 -0.7910 0.0898 0.7761 62ARG HN 5633 4.983 5.795 7.797 1.4141 -1.0489 -0.6735 62ARG CA 5634 4.876 5.646 7.901 0.4806 0.5287 -0.3770 62ARG HA 5635 4.865 5.605 8.000 -2.3328 -0.2428 -0.9140 62ARG CB 5636 4.757 5.729 7.860 0.3572 -0.7200 0.1438 62ARG HB1 5637 4.664 5.684 7.903 0.3084 0.2146 1.0657 62ARG HB2 5638 4.756 5.734 7.749 0.7269 -1.2522 0.1150 62ARG CG 5639 4.766 5.876 7.907 0.6071 -1.3243 -0.1873 62ARG HG1 5640 4.850 5.930 7.859 0.0578 0.6836 1.0186 62ARG HG2 5641 4.792 5.869 8.015 -1.2257 0.7505 0.4674 62ARG CD 5642 4.631 5.948 7.892 -0.0544 0.4487 -0.1000 62ARG HD1 5643 4.628 6.039 7.956 0.1529 0.5166 -0.1879 62ARG HD2 5644 4.542 5.890 7.924 -1.7793 3.0644 0.1236 62ARG NE 5645 4.626 5.991 7.749 0.7575 0.1860 0.2797 62ARG HE 5646 4.700 5.955 7.691 1.8320 1.0450 1.0714 62ARG CZ 5647 4.555 6.091 7.693 0.4610 -0.1074 0.0272 62ARG NH1 5648 4.472 6.168 7.758 -0.1787 0.1947 -0.4000 62ARG HH11 5649 4.456 6.164 7.856 -0.6025 -0.3483 -0.4897 62ARG HH12 5650 4.432 6.241 7.703 -0.1215 0.5196 -0.0142 62ARG NH2 5651 4.577 6.119 7.567 0.3101 0.0462 0.5424 62ARG HH21 5652 4.593 6.051 7.496 -2.4973 2.0958 -2.3876 62ARG HH22 5653 4.524 6.200 7.540 2.8743 2.1462 1.4488 62ARG C 5654 4.868 5.521 7.813 -0.0613 -0.5639 0.5940 62ARG O 5655 4.929 5.514 7.707 -0.2692 -0.1809 -0.5596 63SER N 5656 4.788 5.414 7.838 -0.2786 -0.6427 0.2124 63SER HN 5657 4.738 5.414 7.924 0.1719 1.9645 0.5608 63SER CA 5658 4.766 5.301 7.752 -0.1738 -0.2136 -0.4332 63SER HA 5659 4.862 5.256 7.733 -0.9490 -1.7036 -0.9982 63SER CB 5660 4.681 5.188 7.813 -0.1126 -0.1579 -0.0898 63SER HB1 5661 4.736 5.145 7.899 0.5428 -1.5345 -1.1606 63SER HB2 5662 4.645 5.116 7.737 1.2759 -1.9736 0.8982 63SER OG 5663 4.561 5.243 7.873 0.4737 0.4244 -0.3096 63SER HG1 5664 4.576 5.272 7.963 -0.1967 0.6786 -0.2720 63SER C 5665 4.712 5.342 7.617 0.3035 0.9018 -0.1599 63SER O 5666 4.749 5.280 7.519 -0.4215 0.3460 0.8663 64ALA N 5667 4.623 5.442 7.613 0.6425 -0.3822 0.5594 64ALA HN 5668 4.606 5.487 7.700 -0.2707 -0.9453 0.6898 64ALA CA 5669 4.560 5.483 7.491 0.0853 0.2276 0.2437 64ALA HA 5670 4.534 5.393 7.437 -0.1760 0.0640 0.6327 64ALA CB 5671 4.436 5.577 7.504 -0.4626 -0.4028 -0.5915 64ALA HB1 5672 4.385 5.523 7.586 -0.0698 0.4011 0.1952 64ALA HB2 5673 4.372 5.579 7.413 0.6729 -2.3703 -1.4969 64ALA HB3 5674 4.486 5.672 7.533 0.9832 -0.9912 -1.0546 64ALA C 5675 4.660 5.541 7.393 0.0579 -0.2577 -0.1050 64ALA O 5676 4.647 5.529 7.272 0.5104 -0.1140 -0.1024 65ASP N 5677 4.765 5.611 7.449 -0.0751 0.5458 0.2165 65ASP HN 5678 4.782 5.606 7.547 -0.6027 1.5021 0.3663 65ASP CA 5679 4.860 5.688 7.368 0.5210 -0.3539 0.0654 65ASP HA 5680 4.804 5.769 7.325 0.1289 0.3962 1.9090 65ASP CB 5681 4.981 5.743 7.457 0.7256 0.3116 -0.0089 65ASP HB1 5682 5.067 5.780 7.396 1.5328 -1.6579 -0.1586 65ASP HB2 5683 5.022 5.655 7.512 0.9309 1.4991 1.8417 65ASP CG 5684 4.930 5.851 7.545 0.2076 0.1693 0.1972 65ASP OD1 5685 4.988 5.875 7.655 0.2803 0.1319 -0.1000 65ASP OD2 5686 4.829 5.920 7.505 0.0397 -0.0511 0.0454 65ASP C 5687 4.927 5.604 7.260 0.0510 -0.9120 0.0123 65ASP O 5688 4.945 5.658 7.147 -0.3629 -0.2437 0.3946 66ILE N 5689 4.964 5.471 7.291 0.0175 -0.0554 0.4744 66ILE HN 5690 4.961 5.440 7.386 -3.3096 0.5910 0.6782 66ILE CA 5691 5.031 5.388 7.196 -0.4106 -0.0669 0.6179 66ILE HA 5692 5.124 5.437 7.171 -0.7525 1.2477 1.8372 66ILE CB 5693 5.060 5.257 7.265 0.3604 1.3945 0.1166 66ILE HB 5694 4.969 5.220 7.317 -0.0190 -1.6186 -2.3665 66ILE CG2 5695 5.098 5.137 7.164 -0.4374 0.2950 -0.6327 66ILE HG21 5696 5.127 5.052 7.229 0.1597 -0.2008 -1.5383 66ILE HG22 5697 5.179 5.164 7.093 0.5201 -0.5501 0.1040 66ILE HG23 5698 5.021 5.088 7.101 0.6628 -0.3651 -1.4799 66ILE CG1 5699 5.164 5.264 7.382 -0.4653 -0.5081 -0.0062 66ILE HG11 5700 5.188 5.165 7.427 1.2719 -0.5374 -0.8927 66ILE HG12 5701 5.109 5.325 7.456 0.9948 1.9992 -0.8681 66ILE CD 5702 5.291 5.343 7.347 0.2113 0.1524 0.4547 66ILE HD1 5703 5.337 5.279 7.268 2.8089 1.0123 1.1810 66ILE HD2 5704 5.353 5.334 7.438 0.1230 -4.6435 0.3072 66ILE HD3 5705 5.267 5.448 7.320 -1.8792 -0.3567 0.1128 66ILE C 5706 4.944 5.370 7.063 -0.3713 -1.2146 0.4565 66ILE O 5707 5.003 5.402 6.957 -0.1193 -0.1521 -0.1349 67PHE N 5708 4.811 5.342 7.066 0.5294 -0.0682 0.4599 67PHE HN 5709 4.766 5.317 7.151 -0.4648 -3.3155 -0.8613 67PHE CA 5710 4.720 5.338 6.954 -0.1411 -0.0699 0.0017 67PHE HA 5711 4.762 5.267 6.883 0.2083 -1.4459 1.5137 67PHE CB 5712 4.582 5.287 7.007 0.1834 0.6859 0.0935 67PHE HB1 5713 4.516 5.275 6.918 1.2821 0.4697 -0.7151 67PHE HB2 5714 4.535 5.349 7.087 1.3492 -0.7258 1.9568 67PHE CG 5715 4.602 5.143 7.060 -0.2897 0.1538 -0.3089 67PHE CD1 5716 4.646 5.040 6.981 0.3121 -0.6472 0.1710 67PHE HD1 5717 4.650 5.060 6.875 -2.4908 -0.0357 0.0851 67PHE CE1 5718 4.654 4.908 7.027 -0.6268 0.0847 0.0425 67PHE HE1 5719 4.688 4.836 6.954 -0.1787 1.4741 -1.1690 67PHE CZ 5720 4.624 4.875 7.162 0.6166 0.5202 0.2418 67PHE HZ 5721 4.638 4.775 7.198 0.1600 -0.2306 -1.5633 67PHE CD2 5722 4.567 5.112 7.197 -0.4556 0.1787 0.5523 67PHE HD2 5723 4.539 5.193 7.263 0.2023 0.6270 0.2906 67PHE CE2 5724 4.571 4.978 7.246 -0.2791 0.7148 0.7146 67PHE HE2 5725 4.526 4.955 7.341 -2.7698 0.6642 -0.3950 67PHE C 5726 4.698 5.472 6.883 0.3672 0.7833 -0.7314 67PHE O 5727 4.710 5.477 6.761 0.2566 -0.1228 -0.2396 68ILE N 5728 4.684 5.582 6.966 0.6578 -0.0343 0.2970 68ILE HN 5729 4.691 5.571 7.064 -0.2214 -0.2365 0.3454 68ILE CA 5730 4.675 5.722 6.913 -0.3715 0.5664 0.9198 68ILE HA 5731 4.591 5.719 6.845 -0.2145 0.9854 0.7036 68ILE CB 5732 4.639 5.818 7.020 0.0058 0.3449 0.9900 68ILE HB 5733 4.731 5.824 7.083 -0.1045 -0.0483 1.1916 68ILE CG2 5734 4.628 5.952 6.951 -0.8853 0.0304 -0.0568 68ILE HG21 5735 4.588 6.034 7.014 -0.1189 1.0710 -0.8855 68ILE HG22 5736 4.573 5.947 6.855 0.4097 -1.5976 -0.7695 68ILE HG23 5737 4.731 5.987 6.926 -0.3147 -0.7437 1.1188 68ILE CG1 5738 4.517 5.776 7.113 0.1939 -0.2596 0.1219 68ILE HG11 5739 4.509 5.831 7.210 1.6624 -0.6826 0.5184 68ILE HG12 5740 4.532 5.669 7.138 1.3789 -0.0292 0.4511 68ILE CD 5741 4.372 5.782 7.048 -0.1661 -0.5753 -0.4982 68ILE HD1 5742 4.389 5.745 6.945 2.5985 1.4578 -0.8937 68ILE HD2 5743 4.342 5.889 7.045 -2.3038 -1.0884 0.5196 68ILE HD3 5744 4.284 5.729 7.091 -0.6865 0.7673 0.1745 68ILE C 5745 4.792 5.769 6.832 0.9211 -0.1119 -0.2629 68ILE O 5746 4.778 5.840 6.735 0.4533 0.3389 -0.3299 69ALA N 5747 4.915 5.737 6.874 0.7371 -0.2156 -0.0068 69ALA HN 5748 4.931 5.707 6.968 -1.9948 -1.7460 0.0985 69ALA CA 5749 5.038 5.772 6.803 -0.1711 -0.0589 -0.7611 69ALA HA 5750 5.041 5.876 6.773 0.1164 0.2279 0.2344 69ALA CB 5751 5.151 5.724 6.896 -0.2358 -0.0960 0.3184 69ALA HB1 5752 5.151 5.620 6.937 -0.9059 0.3152 1.4017 69ALA HB2 5753 5.149 5.773 6.996 1.8332 -1.5377 1.1500 69ALA HB3 5754 5.248 5.760 6.856 -0.4099 0.6517 0.5534 69ALA C 5755 5.054 5.697 6.673 -0.5345 -0.8176 -0.7601 69ALA O 5756 5.109 5.744 6.572 0.8573 -0.9472 0.0448 70SER N 5757 5.021 5.566 6.677 -0.2860 0.3806 0.1236 70SER HN 5758 5.009 5.528 6.769 -0.4608 2.6068 1.0928 70SER CA 5759 5.025 5.473 6.566 -0.4010 0.6427 -0.5444 70SER HA 5760 5.126 5.479 6.528 -0.3724 1.0858 -0.4141 70SER CB 5761 4.985 5.325 6.609 0.1310 0.6860 -0.1145 70SER HB1 5762 4.986 5.271 6.512 2.0952 -1.1513 0.8612 70SER HB2 5763 4.888 5.316 6.661 1.2973 -0.9728 1.8928 70SER OG 5764 5.084 5.266 6.696 -0.6472 0.5305 -0.2069 70SER HG1 5765 5.076 5.307 6.783 -1.2349 0.2296 -0.1140 70SER C 5766 4.924 5.516 6.460 0.7623 0.4292 -0.4693 70SER O 5767 4.960 5.528 6.345 0.0586 0.2442 0.2190 71LEU N 5768 4.795 5.552 6.508 -0.6041 0.6126 0.6166 71LEU HN 5769 4.761 5.528 6.599 0.5554 -1.0502 0.6512 71LEU CA 5770 4.710 5.619 6.416 -0.7796 -0.4139 -0.4601 71LEU HA 5771 4.694 5.549 6.336 0.4527 -3.3522 1.6927 71LEU CB 5772 4.577 5.660 6.482 0.0089 0.2255 -0.2287 71LEU HB1 5773 4.522 5.727 6.413 0.2636 0.9311 0.2492 71LEU HB2 5774 4.593 5.722 6.573 0.1493 -1.0089 0.6163 71LEU CG 5775 4.495 5.526 6.507 0.1970 -0.5661 0.2700 71LEU HG 5776 4.560 5.448 6.552 -3.3778 -2.5382 2.4321 71LEU CD1 5777 4.390 5.555 6.618 -0.4418 -0.1694 1.0136 71LEU HD11 5778 4.322 5.470 6.641 -2.1950 0.1709 -2.3232 71LEU HD12 5779 4.314 5.628 6.584 0.4171 0.1708 -0.2678 71LEU HD13 5780 4.433 5.603 6.708 -2.0094 1.7655 0.7930 71LEU CD2 5781 4.419 5.486 6.387 0.2933 -0.3213 -0.6782 71LEU HD21 5782 4.376 5.384 6.394 -1.7490 0.5070 -0.3014 71LEU HD22 5783 4.481 5.505 6.296 0.3381 1.4949 -0.3155 71LEU HD23 5784 4.330 5.550 6.370 1.8530 1.5474 -2.3713 71LEU C 5785 4.766 5.743 6.354 -0.2410 -0.7371 0.0824 71LEU O 5786 4.770 5.763 6.231 0.2784 -0.0005 0.4726 72ALA N 5787 4.827 5.833 6.434 -0.0678 0.2747 -0.6260 72ALA HN 5788 4.819 5.834 6.533 1.6207 1.6862 -0.4673 72ALA CA 5789 4.879 5.965 6.385 -0.2532 0.8276 -0.0929 72ALA HA 5790 4.797 6.014 6.335 -0.9153 -0.6190 -0.4951 72ALA CB 5791 4.925 6.049 6.504 -0.2164 -0.0793 -0.4258 72ALA HB1 5792 5.002 6.006 6.571 1.5732 1.1997 -1.5692 72ALA HB2 5793 4.837 6.078 6.566 0.3492 -0.2249 0.4589 72ALA HB3 5794 4.965 6.147 6.469 -1.1264 0.0877 -1.0597 72ALA C 5795 4.999 5.951 6.289 0.8887 -0.3963 0.2361 72ALA O 5796 4.999 6.009 6.181 0.8615 0.4821 0.4839 73VAL N 5797 5.098 5.868 6.326 0.4899 0.0102 0.4032 73VAL HN 5798 5.100 5.812 6.409 -0.4686 -1.7961 -0.7331 73VAL CA 5799 5.211 5.839 6.240 0.0150 -0.2986 0.3488 73VAL HA 5800 5.250 5.936 6.215 -1.9836 0.1083 -1.4956 73VAL CB 5801 5.326 5.765 6.302 -0.3246 0.1626 0.1457 73VAL HB 5802 5.332 5.815 6.401 -0.0559 2.0331 -0.7619 73VAL CG1 5803 5.304 5.610 6.309 -0.1301 0.2643 -0.2424 73VAL HG11 5804 5.204 5.583 6.350 0.8954 1.1443 3.1104 73VAL HG12 5805 5.384 5.572 6.375 1.4181 1.9556 -1.0621 73VAL HG13 5806 5.321 5.569 6.207 1.4754 2.2231 -0.8192 73VAL CG2 5807 5.451 5.805 6.220 0.1545 0.9357 0.0780 73VAL HG21 5808 5.489 5.908 6.241 1.0554 0.4223 1.0548 73VAL HG22 5809 5.441 5.768 6.116 -0.5459 0.7816 0.1969 73VAL HG23 5810 5.536 5.743 6.253 -0.0867 0.1195 -0.7929 73VAL C 5811 5.167 5.769 6.106 -0.5987 -0.0660 0.0200 73VAL O 5812 5.215 5.787 5.997 -0.2241 -0.4688 0.5453 74ALA N 5813 5.073 5.670 6.116 -0.1931 1.1153 -0.3189 74ALA HN 5814 5.031 5.649 6.204 0.5362 3.5203 0.6814 74ALA CA 5815 5.011 5.606 5.996 0.3604 -0.0679 0.1618 74ALA HA 5816 5.092 5.580 5.929 0.7913 1.4952 0.0388 74ALA CB 5817 4.925 5.484 6.024 -0.3880 0.6056 0.9701 74ALA HB1 5818 4.987 5.398 6.057 -1.4613 -0.5051 0.2151 74ALA HB2 5819 4.868 5.463 5.930 0.3791 -0.5431 0.7460 74ALA HB3 5820 4.841 5.501 6.095 -1.4457 -1.6865 0.3963 74ALA C 5821 4.928 5.708 5.906 0.3749 0.5910 0.2896 74ALA O 5822 4.926 5.688 5.784 -0.0577 0.6617 0.3584 75ASP N 5823 4.854 5.798 5.969 -0.7594 -0.1159 -0.8146 75ASP HN 5824 4.850 5.803 6.069 0.9023 0.0832 -0.7404 75ASP CA 5825 4.771 5.884 5.885 0.0688 -0.6030 -0.2419 75ASP HA 5826 4.730 5.829 5.803 -0.1973 -1.8904 0.7310 75ASP CB 5827 4.660 5.960 5.974 -1.2749 0.2558 -0.9422 75ASP HB1 5828 4.627 6.053 5.924 3.2985 1.6229 -1.8920 75ASP HB2 5829 4.714 5.988 6.067 1.0342 0.8544 -2.3729 75ASP CG 5830 4.543 5.864 6.003 -0.2659 0.4279 -0.7696 75ASP OD1 5831 4.510 5.773 5.921 0.1308 0.1145 0.3309 75ASP OD2 5832 4.487 5.883 6.112 -0.3951 -0.4092 0.1686 75ASP C 5833 4.861 5.994 5.824 0.1701 0.2269 -0.2261 75ASP O 5834 4.835 6.041 5.711 0.0630 0.8122 0.1197 76LEU N 5835 4.971 6.033 5.899 -0.5760 -0.3456 -0.4533 76LEU HN 5836 4.986 5.993 5.989 0.1906 -1.3253 -0.9956 76LEU CA 5837 5.072 6.122 5.859 0.0046 0.1055 0.0973 76LEU HA 5838 5.018 6.213 5.837 0.4882 0.6224 0.9736 76LEU CB 5839 5.158 6.175 5.979 0.3620 0.2714 -0.3848 76LEU HB1 5840 5.216 6.086 6.010 -0.4630 -0.2430 -0.2905 76LEU HB2 5841 5.096 6.198 6.068 2.6818 -0.1384 1.4341 76LEU CG 5842 5.259 6.297 5.951 -0.2006 -0.1453 -0.0168 76LEU HG 5843 5.326 6.267 5.868 -0.6693 -2.0095 0.2548 76LEU CD1 5844 5.170 6.421 5.914 -0.1250 0.9107 0.6852 76LEU HD11 5845 5.237 6.504 5.880 0.7053 0.0599 0.1948 76LEU HD12 5846 5.120 6.456 6.007 -0.3267 1.7701 0.2638 76LEU HD13 5847 5.088 6.395 5.845 0.9776 0.3956 -0.4722 76LEU CD2 5848 5.346 6.329 6.074 0.2120 0.0364 -0.3923 76LEU HD21 5849 5.413 6.417 6.075 -1.0213 1.0498 1.5137 76LEU HD22 5850 5.409 6.241 6.094 -2.8160 -2.9162 -2.6959 76LEU HD23 5851 5.282 6.353 6.162 -1.2228 -0.4618 -1.2635 76LEU C 5852 5.163 6.076 5.748 0.1230 0.1289 0.1592 76LEU O 5853 5.202 6.149 5.658 0.5093 -0.7698 -0.0344 77THR N 5854 5.193 5.945 5.752 -0.2347 0.3378 0.6673 77THR HN 5855 5.183 5.888 5.833 -1.6848 0.4286 0.5916 77THR CA 5856 5.261 5.883 5.636 0.3290 -0.1794 -0.0832 77THR HA 5857 5.343 5.946 5.604 0.0060 -0.2260 -1.0191 77THR CB 5858 5.311 5.740 5.659 -0.7046 -0.1696 -0.1013 77THR HB 5859 5.225 5.679 5.696 -0.3936 1.0166 2.8538 77THR OG1 5860 5.417 5.736 5.758 0.0606 -0.2115 0.1341 77THR HG1 5861 5.382 5.765 5.842 -1.6262 1.4351 -1.0255 77THR CG2 5862 5.379 5.686 5.531 0.2892 0.7907 -0.0659 77THR HG21 5863 5.303 5.675 5.450 0.9319 0.7973 -0.6755 77THR HG22 5864 5.422 5.587 5.559 -1.1056 0.5858 1.5345 77THR HG23 5865 5.456 5.760 5.500 -0.5546 1.3829 -0.8325 77THR C 5866 5.179 5.891 5.511 -0.1369 -0.3612 -0.3599 77THR O 5867 5.229 5.930 5.406 -0.0460 -0.4459 -0.0362 78PHE N 5868 5.049 5.850 5.524 0.4191 0.0371 -0.4543 78PHE HN 5869 5.013 5.822 5.613 -2.6759 -0.8447 -1.8393 78PHE CA 5870 4.946 5.862 5.428 0.3139 0.6164 -0.0506 78PHE HA 5871 4.982 5.796 5.351 -1.9945 0.9971 -1.5741 78PHE CB 5872 4.815 5.796 5.470 0.0292 -0.4266 0.0192 78PHE HB1 5873 4.786 5.839 5.568 -0.8448 -1.6991 0.3410 78PHE HB2 5874 4.818 5.686 5.483 0.5870 -0.3529 0.5247 78PHE CG 5875 4.706 5.821 5.373 0.1658 -0.0496 -0.2236 78PHE CD1 5876 4.709 5.748 5.253 -0.0681 -0.2108 0.6035 78PHE HD1 5877 4.780 5.668 5.238 0.3398 0.4737 -1.3917 78PHE CE1 5878 4.625 5.790 5.152 0.5483 0.2494 0.1964 78PHE HE1 5879 4.642 5.746 5.054 0.1025 -1.1225 0.7087 78PHE CZ 5880 4.548 5.909 5.159 -0.2516 -0.0735 -0.2653 78PHE HZ 5881 4.504 5.947 5.069 -0.7000 -1.9032 -0.8591 78PHE CD2 5882 4.624 5.928 5.394 0.0418 -0.2080 0.0319 78PHE HD2 5883 4.627 5.980 5.489 -1.2732 1.3932 -0.7545 78PHE CE2 5884 4.549 5.975 5.287 -0.0993 0.6712 0.2068 78PHE HE2 5885 4.488 6.062 5.309 -0.0322 0.9741 -0.7499 78PHE C 5886 4.939 5.996 5.363 0.5251 -0.2095 -0.0313 78PHE O 5887 4.965 6.011 5.245 0.3086 0.2669 0.5532 79VAL N 5888 4.899 6.105 5.428 -0.2797 -0.7482 0.5922 79VAL HN 5889 4.868 6.089 5.521 -0.1777 0.8926 0.9406 79VAL CA 5890 4.879 6.237 5.368 0.3137 -0.0937 0.1304 79VAL HA 5891 4.825 6.229 5.275 0.7155 -1.7286 0.0119 79VAL CB 5892 4.806 6.338 5.458 0.3542 -0.1950 -0.2363 79VAL HB 5893 4.799 6.434 5.403 -1.5644 1.8737 3.2225 79VAL CG1 5894 4.662 6.303 5.499 0.5060 0.6486 -0.0783 79VAL HG11 5895 4.608 6.274 5.406 1.4648 1.0614 -0.7805 79VAL HG12 5896 4.604 6.376 5.558 0.1302 0.5843 -0.3684 79VAL HG13 5897 4.678 6.202 5.544 -1.5302 -0.3150 -1.3408 79VAL CG2 5898 4.878 6.370 5.591 0.2316 -0.1612 -0.6308 79VAL HG21 5899 4.986 6.389 5.576 1.1641 -3.1356 1.4999 79VAL HG22 5900 4.893 6.286 5.662 3.5826 -0.9119 -2.0257 79VAL HG23 5901 4.819 6.450 5.641 0.7661 0.4877 -1.0239 79VAL C 5902 5.009 6.295 5.324 0.2215 0.0317 -0.0655 79VAL O 5903 5.010 6.369 5.224 -0.5660 -0.0452 -0.1038 80VAL N 5904 5.128 6.264 5.377 -0.4235 -0.2942 -0.1403 80VAL HN 5905 5.130 6.216 5.464 0.7085 1.0567 0.6247 80VAL CA 5906 5.249 6.316 5.313 -0.4700 -0.3551 -0.8816 80VAL HA 5907 5.233 6.422 5.304 0.8041 0.4133 3.4844 80VAL CB 5908 5.362 6.291 5.404 -0.0409 0.1645 -0.1564 80VAL HB 5909 5.364 6.188 5.445 2.3079 -0.0784 -0.7314 80VAL CG1 5910 5.494 6.329 5.344 0.1278 -0.5443 0.4686 80VAL HG11 5911 5.515 6.262 5.258 0.8048 -0.5654 0.6413 80VAL HG12 5912 5.572 6.315 5.422 -0.4862 -0.1305 1.1647 80VAL HG13 5913 5.497 6.435 5.312 -2.3343 -0.8407 -1.0502 80VAL CG2 5914 5.345 6.387 5.523 0.9309 -0.6655 -0.2806 80VAL HG21 5915 5.427 6.369 5.595 0.2461 -0.7734 0.4773 80VAL HG22 5916 5.247 6.366 5.572 1.4948 -1.2166 0.6374 80VAL HG23 5917 5.360 6.487 5.477 1.5751 -1.6912 -2.4508 80VAL C 5918 5.274 6.273 5.163 0.1146 -0.0278 -0.3257 80VAL O 5919 5.334 6.344 5.083 -0.5547 0.2430 0.3065 81THR N 5920 5.216 6.162 5.120 -0.4719 0.3874 0.3075 81THR HN 5921 5.166 6.104 5.185 -1.1882 2.4686 1.7103 81THR CA 5922 5.237 6.103 4.981 1.3234 -0.0099 0.0479 81THR HA 5923 5.322 6.156 4.940 0.8552 -0.0388 -1.0017 81THR CB 5924 5.275 5.956 4.984 -0.3764 -0.2039 -0.0844 81THR HB 5925 5.358 5.945 5.057 1.2238 1.9625 -1.4588 81THR OG1 5926 5.332 5.904 4.863 0.5616 0.3329 -0.4601 81THR HG1 5927 5.331 5.980 4.803 0.2616 2.7929 2.4077 81THR CG2 5928 5.168 5.852 5.026 0.4188 -0.3502 -0.1337 81THR HG21 5929 5.136 5.882 5.128 -0.7234 1.0847 -0.8669 81THR HG22 5930 5.199 5.746 5.031 3.0612 0.2953 -1.0798 81THR HG23 5931 5.077 5.860 4.964 -0.2663 0.1457 0.9032 81THR C 5932 5.118 6.122 4.895 -0.5516 0.3823 0.8154 81THR O 5933 5.118 6.100 4.773 -0.0333 0.0273 -0.1964 82LEU N 5934 5.009 6.173 4.954 -0.0872 -0.3844 0.1583 82LEU HN 5935 5.018 6.184 5.053 -0.8788 -1.1810 0.3323 82LEU CA 5936 4.882 6.214 4.886 0.1627 0.5523 0.8447 82LEU HA 5937 4.841 6.131 4.829 2.3145 1.0420 -1.6297 82LEU CB 5938 4.779 6.252 4.990 -0.1053 0.2200 -0.4842 82LEU HB1 5939 4.824 6.322 5.063 1.3581 -1.9638 0.8274 82LEU HB2 5940 4.756 6.161 5.050 2.6478 -1.2454 -1.4946 82LEU CG 5941 4.642 6.309 4.949 -0.7399 0.8990 0.4515 82LEU HG 5942 4.651 6.400 4.887 2.0025 1.2113 1.1607 82LEU CD1 5943 4.558 6.207 4.876 0.0871 -0.0384 0.0595 82LEU HD11 5944 4.453 6.240 4.861 -0.4166 -1.0697 1.0718 82LEU HD12 5945 4.540 6.112 4.931 0.4555 -0.2126 -0.1161 82LEU HD13 5946 4.609 6.180 4.782 0.0232 1.5698 -0.4540 82LEU CD2 5947 4.563 6.347 5.078 -0.3244 -0.0221 0.0059 82LEU HD21 5948 4.531 6.253 5.128 1.0500 -0.1179 0.7401 82LEU HD22 5949 4.479 6.410 5.041 -0.3667 0.3572 0.7270 82LEU HD23 5950 4.625 6.408 5.147 1.1812 -1.2274 -0.2336 82LEU C 5951 4.895 6.323 4.774 0.2200 -0.2518 0.4284 82LEU O 5952 4.833 6.309 4.663 -0.2486 0.1071 -0.1825 83PRO N 5953 4.972 6.434 4.780 -1.1759 -0.1791 0.0723 83PRO CD 5954 5.026 6.481 4.911 0.4953 -0.3040 -0.6390 83PRO HD1 5955 5.090 6.405 4.961 2.1385 0.3076 -1.7131 83PRO HD2 5956 4.947 6.520 4.980 -0.0698 0.3514 -1.6328 83PRO CA 5957 5.001 6.529 4.669 -0.4038 -0.0536 0.6488 83PRO HA 5958 4.917 6.595 4.655 -0.0079 0.2848 -0.2594 83PRO CB 5959 5.129 6.594 4.715 0.4713 0.1780 -0.0597 83PRO HB1 5960 5.147 6.697 4.678 0.1743 0.5369 0.7766 83PRO HB2 5961 5.221 6.536 4.692 0.1259 -0.0797 -0.8124 83PRO CG 5962 5.116 6.601 4.874 -0.3029 -0.1121 0.4102 83PRO HG1 5963 5.220 6.586 4.909 0.3232 -0.8923 -1.6538 83PRO HG2 5964 5.064 6.694 4.907 -0.5240 -0.3973 0.8708 83PRO C 5965 5.016 6.469 4.522 -0.1878 -0.3054 0.1852 83PRO O 5966 4.959 6.520 4.426 0.3603 -0.1455 -0.1046 84LEU N 5967 5.092 6.355 4.512 0.3101 0.4673 -0.1836 84LEU HN 5968 5.139 6.312 4.588 -0.1478 0.6557 0.2116 84LEU CA 5969 5.109 6.281 4.387 -0.1477 0.3404 0.4039 84LEU HA 5970 5.162 6.333 4.309 0.2617 -0.5615 0.0729 84LEU CB 5971 5.203 6.160 4.420 -0.0615 -0.2446 0.7165 84LEU HB1 5972 5.228 6.108 4.326 0.1382 -1.2327 1.2979 84LEU HB2 5973 5.159 6.091 4.496 -0.9839 -0.6291 -0.1491 84LEU CG 5974 5.342 6.204 4.484 -1.0146 0.1921 -0.0874 84LEU HG 5975 5.328 6.259 4.580 1.6161 0.4774 0.2159 84LEU CD1 5976 5.424 6.082 4.521 0.6361 1.2440 -0.4374 84LEU HD11 5977 5.518 6.102 4.576 1.6823 -0.7362 -1.3982 84LEU HD12 5978 5.469 6.048 4.425 -0.6554 2.4023 -1.4991 84LEU HD13 5979 5.356 6.003 4.561 1.7127 0.8524 0.6890 84LEU CD2 5980 5.430 6.295 4.397 0.9711 -0.1582 -0.1289 84LEU HD21 5981 5.374 6.390 4.382 -0.0439 -0.3724 1.9991 84LEU HD22 5982 5.473 6.244 4.308 2.5108 0.6312 0.1251 84LEU HD23 5983 5.515 6.331 4.459 2.2119 -0.8465 -1.3680 84LEU C 5984 4.986 6.225 4.322 -0.2435 0.6635 0.2973 84LEU O 5985 4.972 6.232 4.198 -0.0747 -0.4978 0.0224 85TRP N 5986 4.884 6.178 4.402 0.2155 0.0737 -0.3193 85TRP HN 5987 4.891 6.174 4.501 0.7902 -1.8668 -0.3845 85TRP CA 5988 4.759 6.125 4.364 0.0707 0.3671 0.5479 85TRP HA 5989 4.764 6.069 4.272 -2.7569 1.3305 -0.2759 85TRP CB 5990 4.721 6.037 4.483 0.0094 -0.6082 -0.2285 85TRP HB1 5991 4.619 5.994 4.470 -0.5920 0.1663 1.5464 85TRP HB2 5992 4.716 6.088 4.582 -1.3945 -2.7974 0.9162 85TRP CG 5993 4.808 5.919 4.507 0.3288 0.0751 -0.2518 85TRP CD1 5994 4.914 5.891 4.591 0.6018 0.3543 -0.2133 85TRP HD1 5995 4.945 5.964 4.665 0.3743 0.4801 -0.2424 85TRP NE1 5996 4.972 5.774 4.559 -0.4103 0.5116 0.4007 85TRP HE1 5997 5.042 5.717 4.597 -1.3365 -2.6735 -2.1804 85TRP CE2 5998 4.900 5.714 4.461 0.0559 -0.3592 0.4574 85TRP CD2 5999 4.798 5.806 4.427 -0.0361 -0.3214 0.0407 85TRP CE3 6000 4.706 5.774 4.330 -0.1927 -1.1451 -0.0902 85TRP HE3 6001 4.628 5.842 4.300 1.5070 0.5434 -0.8762 85TRP CZ3 6002 4.722 5.651 4.270 0.1804 0.1288 0.7620 85TRP HZ3 6003 4.645 5.625 4.198 -0.3813 -0.9931 1.7387 85TRP CZ2 6004 4.918 5.598 4.392 0.4555 0.0717 0.0901 85TRP HZ2 6005 5.003 5.534 4.414 -0.0249 0.4001 3.4782 85TRP CH2 6006 4.818 5.563 4.300 -0.9121 0.4322 -0.3010 85TRP HH2 6007 4.817 5.469 4.247 0.0415 0.0820 0.2786 85TRP C 6008 4.654 6.236 4.328 -0.0993 -0.3781 -1.1055 85TRP O 6009 4.571 6.223 4.246 -0.0303 -0.3285 0.0657 86ALA N 6010 4.674 6.351 4.386 0.3309 -0.5076 -0.4680 86ALA HN 6011 4.734 6.369 4.463 -0.1372 1.6776 -0.5652 86ALA CA 6012 4.598 6.467 4.342 -0.1754 -0.3391 0.7893 86ALA HA 6013 4.491 6.453 4.352 0.1766 -2.0533 2.9923 86ALA CB 6014 4.612 6.578 4.448 -0.1804 0.3854 0.2441 86ALA HB1 6015 4.719 6.608 4.446 -0.1840 0.3805 -0.1810 86ALA HB2 6016 4.594 6.525 4.544 1.9828 -0.1277 0.4148 86ALA HB3 6017 4.539 6.657 4.421 -1.5695 -1.3371 -1.3361 86ALA C 6018 4.640 6.522 4.202 -0.0963 0.1542 0.1318 86ALA O 6019 4.553 6.565 4.126 -0.7490 -0.0472 -0.0662 87THR N 6020 4.774 6.518 4.180 0.0336 0.1188 0.3642 87THR HN 6021 4.844 6.500 4.248 0.5568 0.7358 -0.0006 87THR CA 6022 4.832 6.542 4.048 0.1934 -0.7167 -0.0189 87THR HA 6023 4.789 6.639 4.029 0.1200 -0.9337 -1.0509 87THR CB 6024 4.980 6.551 4.047 -0.8950 0.8052 -0.1495 87THR HB 6025 5.022 6.449 4.060 -1.5573 0.5401 -0.0117 87THR OG1 6026 5.034 6.629 4.153 -0.1836 0.2470 -0.0954 87THR HG1 6027 5.019 6.575 4.231 1.0052 1.5273 1.0574 87THR CG2 6028 5.038 6.622 3.923 0.2256 -0.0362 0.0089 87THR HG21 6029 5.020 6.731 3.934 -1.5231 -0.0857 -1.9508 87THR HG22 6030 5.005 6.575 3.828 -0.3256 0.1617 0.0976 87THR HG23 6031 5.148 6.606 3.923 0.3221 0.6063 0.2988 87THR C 6032 4.787 6.441 3.946 0.5078 -0.1298 -0.1011 87THR O 6033 4.750 6.482 3.835 1.3903 0.1951 0.4952 88TYR N 6034 4.789 6.310 3.976 0.6794 0.0149 -0.1640 88TYR HN 6035 4.818 6.283 4.068 0.1514 1.4853 0.4481 88TYR CA 6036 4.734 6.203 3.895 -0.3059 -0.1889 -0.1018 88TYR HA 6037 4.787 6.216 3.801 -1.1115 -0.8947 -0.6591 88TYR CB 6038 4.746 6.075 3.974 0.5045 -0.6019 0.3691 88TYR HB1 6039 4.699 6.083 4.075 -1.3109 0.4814 -0.5121 88TYR HB2 6040 4.853 6.054 3.994 0.6353 0.1679 0.5096 88TYR CG 6041 4.702 5.946 3.905 -0.0145 0.2035 -0.1567 88TYR CD1 6042 4.761 5.904 3.779 -0.1352 0.3116 0.0421 88TYR HD1 6043 4.826 5.972 3.724 -0.0800 1.5958 1.6158 88TYR CE1 6044 4.720 5.779 3.720 0.2754 0.0563 0.3198 88TYR HE1 6045 4.776 5.762 3.629 -2.0261 1.3993 -1.4430 88TYR CZ 6046 4.634 5.694 3.785 1.1158 -0.2727 -0.1298 88TYR OH 6047 4.610 5.566 3.737 0.0345 -0.0335 -0.3660 88TYR HH 6048 4.546 5.526 3.796 1.2529 0.6916 1.5335 88TYR CD2 6049 4.621 5.854 3.973 -0.2717 -0.8462 0.0648 88TYR HD2 6050 4.593 5.869 4.076 -0.0968 1.0649 -0.1262 88TYR CE2 6051 4.581 5.732 3.912 -0.5270 0.3759 0.0230 88TYR HE2 6052 4.519 5.662 3.966 0.4821 0.2519 1.0419 88TYR C 6053 4.587 6.220 3.864 0.1863 -0.1281 -0.0668 88TYR O 6054 4.542 6.216 3.748 0.1811 0.1403 -0.3605 89THR N 6055 4.504 6.255 3.969 0.0167 0.2737 0.7011 89THR HN 6056 4.534 6.248 4.064 -1.8343 1.7687 1.4610 89THR CA 6057 4.362 6.288 3.950 0.1716 -0.0332 0.5657 89THR HA 6058 4.318 6.199 3.907 2.4312 -0.6317 -0.6379 89THR CB 6059 4.290 6.303 4.087 -0.4252 0.2871 -0.1724 89THR HB 6060 4.330 6.391 4.142 -2.0138 0.3841 0.8699 89THR OG1 6061 4.310 6.188 4.163 -0.4736 0.3369 -0.4682 89THR HG1 6062 4.403 6.177 4.183 -0.1140 1.7703 -1.2359 89THR CG2 6063 4.138 6.318 4.064 0.2716 0.0150 -0.8249 89THR HG21 6064 4.110 6.408 4.005 -3.4989 -0.1858 0.4173 89THR HG22 6065 4.088 6.330 4.163 1.3482 -0.8175 -0.1585 89THR HG23 6066 4.106 6.225 4.014 0.5680 -0.9801 0.7695 89THR C 6067 4.342 6.403 3.862 -0.2929 -0.2047 0.0086 89THR O 6068 4.255 6.400 3.778 0.2445 -0.6998 0.0740 90TYR N 6069 4.416 6.516 3.883 -0.3190 -0.2377 0.5231 90TYR HN 6070 4.472 6.522 3.965 -0.3952 -0.6843 0.6105 90TYR CA 6071 4.402 6.634 3.804 0.3117 -0.8289 -0.0731 90TYR HA 6072 4.298 6.660 3.813 0.3455 -1.0507 1.0415 90TYR CB 6073 4.488 6.744 3.871 0.2703 0.0461 -0.6305 90TYR HB1 6074 4.594 6.720 3.852 0.1582 -0.9360 -0.0835 90TYR HB2 6075 4.469 6.747 3.981 -2.3027 0.2988 -1.0171 90TYR CG 6076 4.472 6.880 3.823 0.7416 -0.0531 -0.8567 90TYR CD1 6077 4.546 6.930 3.715 0.1521 0.3537 0.1759 90TYR HD1 6078 4.615 6.868 3.658 -0.4163 1.2604 -1.5583 90TYR CE1 6079 4.521 7.056 3.667 -0.4792 0.0796 -0.5930 90TYR HE1 6080 4.574 7.089 3.579 -0.8277 -3.2706 -2.2434 90TYR CZ 6081 4.442 7.142 3.739 0.0149 -0.0706 -0.1146 90TYR OH 6082 4.413 7.271 3.684 -0.0551 -0.5904 0.3534 90TYR HH 6083 4.474 7.291 3.613 0.2115 0.5549 0.8759 90TYR CD2 6084 4.382 6.966 3.894 -0.2849 -0.1990 0.0832 90TYR HD2 6085 4.338 6.936 3.989 -0.8391 0.2575 -0.0250 90TYR CE2 6086 4.375 7.102 3.852 0.0727 0.0554 -0.4133 90TYR HE2 6087 4.320 7.176 3.910 0.5694 0.4011 -0.3786 90TYR C 6088 4.443 6.622 3.657 0.5071 0.4830 0.5903 90TYR O 6089 4.387 6.688 3.571 -0.0431 -0.3236 0.0238 91ARG N 6090 4.535 6.527 3.615 -0.5597 0.7568 0.5151 91ARG HN 6091 4.586 6.468 3.678 0.0171 -0.9680 -1.4464 91ARG CA 6092 4.568 6.507 3.475 0.4320 0.2681 -0.0158 91ARG HA 6093 4.535 6.591 3.416 -1.8992 -1.0353 -0.7011 91ARG CB 6094 4.717 6.473 3.464 -0.6749 -0.4417 0.1253 91ARG HB1 6095 4.744 6.441 3.361 1.5357 0.8435 0.2402 91ARG HB2 6096 4.732 6.380 3.523 0.7691 0.2302 0.8698 91ARG CG 6097 4.813 6.585 3.505 -0.1270 -0.0262 0.2058 91ARG HG1 6098 4.920 6.556 3.493 0.2317 1.9061 -2.0044 91ARG HG2 6099 4.797 6.607 3.612 0.0481 0.3033 0.1653 91ARG CD 6100 4.779 6.719 3.423 0.2361 0.0309 -0.7724 91ARG HD1 6101 4.675 6.756 3.441 1.3786 4.0223 -1.4804 91ARG HD2 6102 4.801 6.694 3.317 2.9507 -0.4665 -0.1522 91ARG NE 6103 4.879 6.817 3.470 0.0093 -0.0902 -0.2306 91ARG HE 6104 4.960 6.778 3.514 -1.4670 -1.3858 1.4316 91ARG CZ 6105 4.889 6.945 3.441 0.4999 0.6102 -0.0670 91ARG NH1 6106 4.798 7.011 3.375 -0.5474 -0.3172 0.2933 91ARG HH11 6107 4.733 6.961 3.318 0.8112 -0.5610 -1.1268 91ARG HH12 6108 4.816 7.098 3.329 0.4253 -1.1065 -0.8710 91ARG NH2 6109 4.995 7.013 3.481 -0.0912 -0.2204 0.3528 91ARG HH21 6110 5.081 6.980 3.521 1.3075 -0.2285 -2.4208 91ARG HH22 6111 4.997 7.111 3.462 -1.1612 -0.1974 0.3193 91ARG C 6112 4.483 6.400 3.415 -0.3382 0.4239 0.2881 91ARG O 6113 4.524 6.347 3.311 -0.3280 -0.0760 -0.1831 92ASP N 6114 4.380 6.357 3.489 0.4129 0.1711 0.5889 92ASP HN 6115 4.352 6.416 3.565 2.0108 -1.6701 2.7750 92ASP CA 6116 4.272 6.269 3.440 -0.1236 -0.0369 -0.4292 92ASP HA 6117 4.186 6.278 3.505 -0.6730 -3.0235 -0.6236 92ASP CB 6118 4.217 6.299 3.296 -0.8642 -0.2785 -0.4416 92ASP HB1 6119 4.136 6.234 3.256 -4.1149 2.5075 1.1957 92ASP HB2 6120 4.304 6.301 3.227 -1.1556 2.2383 -0.7964 92ASP CG 6121 4.144 6.431 3.288 -0.4060 0.2234 0.2758 92ASP OD1 6122 4.134 6.482 3.173 -0.3006 0.0585 -0.4328 92ASP OD2 6123 4.096 6.484 3.389 0.2978 -0.2676 0.1627 92ASP C 6124 4.314 6.125 3.440 -0.6782 -0.6673 0.6081 92ASP O 6125 4.275 6.051 3.351 0.5063 -0.0838 -0.3039 93TYR N 6126 4.399 6.089 3.536 -0.2830 0.3382 0.0737 93TYR HN 6127 4.431 6.160 3.598 -0.9592 1.9890 -1.3831 93TYR CA 6128 4.464 5.962 3.549 0.2328 0.1986 -0.2598 93TYR HA 6129 4.527 5.965 3.637 1.1463 -0.2802 -0.8839 93TYR CB 6130 4.380 5.834 3.568 0.4277 0.2587 -0.5075 93TYR HB1 6131 4.450 5.748 3.578 1.2593 0.9018 -0.6232 93TYR HB2 6132 4.331 5.813 3.471 0.0421 -1.4347 0.0284 93TYR CG 6133 4.279 5.843 3.682 -0.4418 -0.3827 -0.8458 93TYR CD1 6134 4.166 5.755 3.680 0.3653 -0.5490 -0.3691 93TYR HD1 6135 4.151 5.690 3.595 0.3793 -1.2700 0.1665 93TYR CE1 6136 4.065 5.771 3.772 -0.3114 0.5077 -0.5016 93TYR HE1 6137 3.976 5.712 3.759 0.7598 -1.1795 -0.4577 93TYR CZ 6138 4.080 5.863 3.881 -0.8602 0.4082 -0.1334 93TYR OH 6139 3.968 5.889 3.968 0.5027 0.0160 0.8334 93TYR HH 6140 3.884 5.868 3.927 -0.6486 0.9745 2.5435 93TYR CD2 6141 4.303 5.919 3.802 -0.0429 0.5836 0.3205 93TYR HD2 6142 4.401 5.963 3.810 -0.3157 1.6057 -1.3856 93TYR CE2 6143 4.202 5.928 3.903 -0.6114 0.3779 0.1677 93TYR HE2 6144 4.224 5.996 3.983 -0.9492 2.5105 -1.4675 93TYR C 6145 4.573 5.945 3.447 -0.3270 1.0013 -0.5194 93TYR O 6146 4.602 5.835 3.400 0.1979 -0.0056 0.3851 94ASP N 6147 4.650 6.052 3.427 -0.1946 -0.2859 0.4670 94ASP HN 6148 4.632 6.144 3.460 2.2949 0.6276 -0.4878 94ASP CA 6149 4.776 6.042 3.362 -0.2510 0.3488 0.0256 94ASP HA 6150 4.784 5.946 3.313 0.4068 0.1407 0.5363 94ASP CB 6151 4.776 6.146 3.252 -0.3307 0.1590 0.2158 94ASP HB1 6152 4.766 6.245 3.302 -1.4893 -1.1440 2.7597 94ASP HB2 6153 4.697 6.126 3.177 -0.0474 -0.0519 -0.0272 94ASP CG 6154 4.899 6.132 3.161 -1.1075 -0.3570 -0.3262 94ASP OD1 6155 4.941 6.240 3.109 -0.1840 0.5261 -0.7755 94ASP OD2 6156 4.950 6.022 3.135 -0.1049 -0.0077 -0.0174 94ASP C 6157 4.893 6.051 3.469 -0.3803 0.1863 -1.2361 94ASP O 6158 4.902 6.143 3.549 0.2876 -0.5489 -0.0918 95TRP N 6159 4.979 5.949 3.488 0.0614 0.2411 0.3869 95TRP HN 6160 4.967 5.870 3.429 -1.6687 -1.3807 2.7040 95TRP CA 6161 5.083 5.941 3.589 0.2223 0.2234 0.2486 95TRP HA 6162 5.054 5.991 3.680 0.2647 0.1621 0.2956 95TRP CB 6163 5.109 5.796 3.637 -0.9643 0.3973 -0.7078 95TRP HB1 6164 5.149 5.735 3.554 -1.2766 -0.0482 -0.5324 95TRP HB2 6165 5.010 5.758 3.673 0.5570 -1.7852 1.5010 95TRP CG 6166 5.194 5.778 3.759 -0.1572 -0.2195 -0.0011 95TRP CD1 6167 5.326 5.760 3.758 1.0167 0.9632 0.2474 95TRP HD1 6168 5.385 5.762 3.668 2.9018 -0.9008 1.3345 95TRP NE1 6169 5.379 5.750 3.884 0.9414 1.0637 -0.3762 95TRP HE1 6170 5.467 5.716 3.907 -0.0719 -0.9385 0.8644 95TRP CE2 6171 5.274 5.773 3.970 -0.4985 -0.5733 -0.2005 95TRP CD2 6172 5.156 5.784 3.900 0.1699 0.0371 -0.1982 95TRP CE3 6173 5.039 5.813 3.968 0.4068 -0.3949 -0.0017 95TRP HE3 6174 4.946 5.827 3.915 -0.2336 -0.4693 1.0638 95TRP CZ3 6175 5.046 5.827 4.109 1.0991 -0.0022 0.6631 95TRP HZ3 6176 4.954 5.839 4.164 0.4734 0.1389 -0.3875 95TRP CZ2 6177 5.279 5.794 4.111 -0.4233 -0.0230 -0.0141 95TRP HZ2 6178 5.373 5.775 4.160 0.1283 1.7093 -0.3305 95TRP CH2 6179 5.162 5.818 4.173 0.3284 0.6063 -0.3456 95TRP HH2 6180 5.170 5.849 4.277 -1.1883 2.1996 -0.6468 95TRP C 6181 5.213 6.003 3.541 -0.2082 -0.3429 -0.3747 95TRP O 6182 5.266 5.955 3.443 -0.1123 -0.5827 -0.2093 96PRO N 6183 5.272 6.102 3.609 0.0705 -0.7161 0.4934 96PRO CD 6184 5.201 6.203 3.686 0.4769 -0.7928 0.2337 96PRO HD1 6185 5.182 6.171 3.791 0.2954 -0.6357 0.2485 96PRO HD2 6186 5.108 6.245 3.641 1.3591 0.6387 -0.3051 96PRO CA 6187 5.389 6.163 3.539 -0.1824 -0.0352 -0.5044 96PRO HA 6188 5.404 6.144 3.433 -1.0041 -0.0938 -0.6158 96PRO CB 6189 5.369 6.311 3.558 0.7071 0.4128 -0.0275 96PRO HB1 6190 5.294 6.353 3.488 -0.0250 3.1807 2.2333 96PRO HB2 6191 5.466 6.364 3.545 0.1839 1.0292 -1.7437 96PRO CG 6192 5.296 6.321 3.694 0.1931 0.0386 -0.4583 96PRO HG1 6193 5.375 6.310 3.771 -1.0387 0.7411 0.9613 96PRO HG2 6194 5.245 6.415 3.725 1.3906 0.2664 0.9193 96PRO C 6195 5.510 6.123 3.617 -0.1238 -0.2924 -0.2334 96PRO O 6196 5.619 6.157 3.575 -0.5631 -0.6050 -0.9062 97PHE N 6197 5.494 6.065 3.739 0.0549 0.1394 -0.6879 97PHE HN 6198 5.405 6.030 3.766 -1.1271 3.0798 -0.3572 97PHE CA 6199 5.611 6.058 3.838 -0.1287 -0.1622 -0.2856 97PHE HA 6200 5.676 6.141 3.815 1.4059 -1.1292 0.4409 97PHE CB 6201 5.582 6.079 3.988 -0.5720 -0.1808 -0.2169 97PHE HB1 6202 5.679 6.083 4.041 -0.0603 -0.4750 -1.1008 97PHE HB2 6203 5.530 5.995 4.038 0.1466 -0.2684 0.3803 97PHE CG 6204 5.506 6.200 4.019 -0.4001 0.0907 0.3507 97PHE CD1 6205 5.369 6.189 4.058 0.0393 -0.0780 0.2630 97PHE HD1 6206 5.332 6.087 4.056 0.0876 -0.0840 -0.4454 97PHE CE1 6207 5.292 6.302 4.084 -0.4946 0.2501 -0.1703 97PHE HE1 6208 5.193 6.282 4.120 0.0274 0.5142 1.4903 97PHE CZ 6209 5.357 6.423 4.092 0.0775 -0.2617 -0.2492 97PHE HZ 6210 5.300 6.514 4.103 -1.2690 -1.2547 1.5448 97PHE CD2 6211 5.560 6.332 4.013 -0.6180 -0.1956 -0.1002 97PHE HD2 6212 5.661 6.342 3.976 0.4157 2.1627 2.8845 97PHE CE2 6213 5.492 6.440 4.052 1.1207 -0.3756 -0.1451 97PHE HE2 6214 5.538 6.537 4.035 -0.3740 -0.0246 -2.7242 97PHE C 6215 5.692 5.930 3.822 0.4100 0.6535 0.0915 97PHE O 6216 5.783 5.907 3.898 -0.3865 0.4514 -0.4629 98GLY N 6217 5.667 5.840 3.726 -0.8595 0.1253 -0.2549 98GLY HN 6218 5.601 5.866 3.656 0.8592 1.9093 -1.3228 98GLY CA 6219 5.734 5.711 3.704 0.1257 0.5320 -0.3167 98GLY HA1 6220 5.842 5.723 3.701 0.1136 0.5601 -0.6876 98GLY HA2 6221 5.702 5.688 3.604 0.6748 -1.1387 -0.1370 98GLY C 6222 5.687 5.590 3.792 -0.3130 0.1326 0.0404 98GLY O 6223 5.606 5.604 3.880 0.0377 0.0136 -0.0795 99THR N 6224 5.758 5.475 3.766 0.0310 -0.2090 -0.2247 99THR HN 6225 5.822 5.468 3.690 1.5543 1.3811 0.8199 99THR CA 6226 5.753 5.347 3.837 -0.1039 0.1150 -0.6056 99THR HA 6227 5.655 5.302 3.831 0.2915 -0.7915 -0.3386 99THR CB 6228 5.846 5.230 3.788 0.9112 -0.3357 0.0491 99THR HB 6229 5.952 5.263 3.775 1.7042 -3.4472 -2.7160 99THR OG1 6230 5.822 5.192 3.658 0.4315 -1.0020 -1.1348 99THR HG1 6231 5.909 5.174 3.622 1.2852 0.5228 0.0163 99THR CG2 6232 5.839 5.089 3.866 -0.2513 -0.2619 -0.1572 99THR HG21 6233 5.866 5.104 3.973 0.5866 0.6751 -0.4838 99THR HG22 6234 5.923 5.025 3.831 0.8697 0.8421 0.4017 99THR HG23 6235 5.748 5.029 3.850 1.8734 -3.0995 -2.8031 99THR C 6236 5.773 5.355 3.981 0.3156 -0.6397 -0.3860 99THR O 6237 5.692 5.304 4.056 -0.3063 0.2623 -0.0464 100PHE N 6238 5.887 5.406 4.025 -0.5607 -0.2691 0.0110 100PHE HN 6239 5.947 5.467 3.973 1.6032 -1.7716 0.6143 100PHE CA 6240 5.936 5.388 4.166 0.0559 0.8895 -0.3279 100PHE HA 6241 5.953 5.282 4.176 -0.3758 0.7569 -0.9787 100PHE CB 6242 6.068 5.473 4.186 0.1971 0.4746 -0.2787 100PHE HB1 6243 6.065 5.570 4.132 1.2112 0.1066 -1.0333 100PHE HB2 6244 6.137 5.409 4.127 0.1293 -0.0032 0.1461 100PHE CG 6245 6.130 5.481 4.322 0.9166 0.3361 0.3414 100PHE CD1 6246 6.138 5.609 4.391 -0.1985 0.3216 0.5134 100PHE HD1 6247 6.097 5.698 4.345 1.2471 0.0261 -1.5028 100PHE CE1 6248 6.204 5.615 4.512 -0.0896 -0.1952 0.3854 100PHE HE1 6249 6.208 5.712 4.561 1.1689 0.0626 -0.1996 100PHE CZ 6250 6.257 5.499 4.569 -1.1702 -0.0946 -0.7070 100PHE HZ 6251 6.300 5.509 4.667 2.2903 0.5428 -2.1324 100PHE CD2 6252 6.195 5.363 4.373 0.0459 0.6824 -0.1718 100PHE HD2 6253 6.203 5.268 4.322 0.6807 -0.6078 2.1554 100PHE CE2 6254 6.263 5.382 4.493 0.3211 0.0854 -0.4101 100PHE HE2 6255 6.320 5.299 4.532 -1.3256 -1.2484 -0.7357 100PHE C 6256 5.835 5.439 4.273 -0.6237 0.1103 0.3490 100PHE O 6257 5.793 5.367 4.367 -0.3950 -0.5620 -0.2182 101PHE N 6258 5.787 5.556 4.243 0.1317 0.5833 0.0395 101PHE HN 6259 5.826 5.608 4.167 2.5428 -0.0075 0.7928 101PHE CA 6260 5.681 5.627 4.312 -0.7133 0.0129 -0.4115 101PHE HA 6261 5.691 5.606 4.418 -1.9344 -0.7108 -0.4251 101PHE CB 6262 5.678 5.781 4.301 -0.3142 -0.2016 0.1151 101PHE HB1 6263 5.590 5.817 4.358 -0.5776 -1.5408 0.5993 101PHE HB2 6264 5.664 5.808 4.194 2.4943 1.7550 0.1514 101PHE CG 6265 5.800 5.849 4.358 0.0806 0.0708 0.4127 101PHE CD1 6266 5.833 5.825 4.486 -0.2825 0.2240 -0.4620 101PHE HD1 6267 5.776 5.745 4.530 1.8317 -1.6756 -0.9883 101PHE CE1 6268 5.948 5.883 4.546 0.2439 0.7354 -0.4949 101PHE HE1 6269 5.964 5.856 4.650 -2.9723 -4.9894 -1.0574 101PHE CZ 6270 6.026 5.963 4.469 -0.7845 -0.1684 0.9316 101PHE HZ 6271 6.103 6.024 4.514 -1.1543 2.2731 -1.5051 101PHE CD2 6272 5.882 5.932 4.278 0.7485 0.3731 -0.2749 101PHE HD2 6273 5.850 5.949 4.176 0.8331 1.0462 -0.1959 101PHE CE2 6274 5.989 5.992 4.339 0.2394 0.1666 -0.1806 101PHE HE2 6275 6.057 6.050 4.278 0.8612 -0.6503 -0.2811 101PHE C 6276 5.542 5.567 4.303 -0.5541 -0.2178 0.2085 101PHE O 6277 5.469 5.566 4.404 0.6950 -0.2418 0.5578 102CYS N 6278 5.502 5.512 4.187 -0.0752 0.2602 0.0973 102CYS HN 6279 5.563 5.521 4.108 2.0942 1.0361 1.7720 102CYS CA 6280 5.395 5.419 4.171 0.0178 -0.3076 -0.3319 102CYS HA 6281 5.310 5.474 4.209 -0.3609 -2.1188 1.6539 102CYS CB 6282 5.374 5.385 4.024 0.1328 0.3566 0.6720 102CYS HB1 6283 5.467 5.338 3.986 1.3225 2.0000 1.4216 102CYS HB2 6284 5.350 5.476 3.965 -0.7923 -1.7936 -2.5212 102CYS SG 6285 5.235 5.273 3.986 0.3515 0.5754 0.4167 102CYS C 6286 5.399 5.295 4.257 -1.0698 -0.9226 -0.5426 102CYS O 6287 5.303 5.272 4.327 0.7097 -0.0337 -0.0821 103LYS N 6288 5.512 5.218 4.266 0.8514 0.1880 0.9862 103LYS HN 6289 5.600 5.231 4.221 0.5632 -2.6507 -0.6911 103LYS CA 6290 5.519 5.105 4.358 -0.1029 -0.1673 -0.4410 103LYS HA 6291 5.427 5.049 4.347 -0.3430 -0.0522 0.8514 103LYS CB 6292 5.634 5.007 4.316 0.2260 0.1066 -0.8035 103LYS HB1 6293 5.633 4.923 4.389 -1.8460 -2.3274 -3.4021 103LYS HB2 6294 5.733 5.057 4.320 -1.1265 3.1267 -2.3830 103LYS CG 6295 5.632 4.947 4.177 -0.0098 0.4849 0.1184 103LYS HG1 6296 5.625 5.027 4.100 1.1110 -0.2110 -0.7386 103LYS HG2 6297 5.536 4.893 4.164 -1.0930 2.1953 0.7055 103LYS CD 6298 5.755 4.861 4.166 0.4505 0.0889 0.5996 103LYS HD1 6299 5.747 4.797 4.256 0.8850 1.3608 1.5817 103LYS HD2 6300 5.854 4.911 4.180 0.1068 0.1664 3.4242 103LYS CE 6301 5.747 4.773 4.043 0.3667 -0.3778 -0.0661 103LYS HE1 6302 5.836 4.709 4.031 0.5580 0.0816 -1.2236 103LYS HE2 6303 5.735 4.834 3.951 0.7471 0.4491 0.4252 103LYS NZ 6304 5.632 4.679 4.054 0.2836 0.1144 0.6623 103LYS HZ1 6305 5.541 4.725 4.031 -0.3797 -1.8927 -1.0341 103LYS HZ2 6306 5.623 4.630 4.145 -0.4336 -3.0566 -0.9509 103LYS HZ3 6307 5.649 4.607 3.981 1.2292 1.1550 -0.1810 103LYS C 6308 5.523 5.138 4.500 -0.6670 0.2749 -0.4824 103LYS O 6309 5.447 5.084 4.584 -0.3015 0.5318 -0.3751 104LEU N 6310 5.607 5.244 4.537 1.1323 0.5568 0.0216 104LEU HN 6311 5.662 5.295 4.471 0.7023 0.1992 -0.6301 104LEU CA 6312 5.635 5.292 4.665 -0.0257 -0.0521 -0.0070 104LEU HA 6313 5.661 5.201 4.718 0.7346 -0.8376 -1.6809 104LEU CB 6314 5.769 5.381 4.658 0.8998 -0.5745 0.1898 104LEU HB1 6315 5.744 5.458 4.582 -0.1873 -0.0159 1.1035 104LEU HB2 6316 5.847 5.312 4.620 0.0498 -2.3022 1.4240 104LEU CG 6317 5.803 5.448 4.787 0.1893 -0.7862 -0.2081 104LEU HG 6318 5.720 5.519 4.806 1.0408 0.0248 0.6147 104LEU CD1 6319 5.807 5.348 4.908 -0.0808 0.5705 0.2781 104LEU HD11 6320 5.704 5.308 4.916 -0.6839 1.4796 -2.0596 104LEU HD12 6321 5.838 5.410 4.995 -3.4548 3.2153 -0.1543 104LEU HD13 6322 5.880 5.266 4.891 0.7933 1.2358 0.7341 104LEU CD2 6323 5.936 5.528 4.768 0.1733 -0.0569 0.1167 104LEU HD21 6324 5.970 5.583 4.859 -0.5998 1.5915 -0.5470 104LEU HD22 6325 5.941 5.590 4.676 1.0753 -0.0744 0.1384 104LEU HD23 6326 6.018 5.454 4.759 -0.1157 -0.2519 -1.1786 104LEU C 6327 5.517 5.343 4.738 -0.0475 -1.0208 -0.3019 104LEU O 6328 5.483 5.313 4.853 0.3872 0.4288 -0.0318 105SER N 6329 5.447 5.447 4.684 -0.8761 -0.5897 -0.1252 105SER HN 6330 5.482 5.473 4.594 -1.8089 0.1411 -0.2936 105SER CA 6331 5.332 5.523 4.743 -0.5482 0.0822 0.2066 105SER HA 6332 5.364 5.554 4.841 0.9755 -1.4107 0.2286 105SER CB 6333 5.310 5.663 4.667 0.0911 0.6085 -0.2396 105SER HB1 6334 5.404 5.722 4.664 0.2662 0.4153 0.8827 105SER HB2 6335 5.241 5.722 4.732 0.6843 1.7752 -0.6372 105SER OG 6336 5.248 5.652 4.538 -0.3102 -0.0539 -0.3825 105SER HG1 6337 5.312 5.619 4.474 -0.3334 -0.1050 -0.3789 105SER C 6338 5.211 5.433 4.761 -0.0142 0.2277 0.7695 105SER O 6339 5.143 5.440 4.860 -0.7790 0.1458 -0.3246 106SER N 6340 5.192 5.339 4.662 0.2051 0.2289 -0.1170 106SER HN 6341 5.253 5.319 4.585 -0.5543 0.1712 -0.7175 106SER CA 6342 5.098 5.229 4.678 0.9551 0.1223 0.3591 106SER HA 6343 5.000 5.272 4.695 0.9181 0.3855 -0.4687 106SER CB 6344 5.111 5.128 4.556 0.1096 -0.4581 0.1629 106SER HB1 6345 5.049 5.037 4.564 -1.7667 0.5371 -2.0572 106SER HB2 6346 5.216 5.104 4.529 0.0450 0.2131 -0.7126 106SER OG 6347 5.052 5.186 4.438 -0.5598 -0.5674 -0.4584 106SER HG1 6348 5.116 5.250 4.404 -1.1777 0.5066 0.3317 106SER C 6349 5.115 5.141 4.802 0.8181 -0.6317 0.7527 106SER O 6350 5.016 5.102 4.863 0.4525 -0.0484 0.1973 107TYR N 6351 5.242 5.104 4.832 -0.0761 -0.0380 -0.2165 107TYR HN 6352 5.305 5.143 4.765 -1.4150 0.5727 -1.1825 107TYR CA 6353 5.278 5.021 4.948 0.2394 -0.3728 0.0564 107TYR HA 6354 5.230 4.925 4.936 1.8506 -1.1436 -0.5438 107TYR CB 6355 5.429 4.983 4.959 0.5915 -0.0927 -0.4679 107TYR HB1 6356 5.482 5.079 4.973 -1.5330 0.9469 1.0845 107TYR HB2 6357 5.452 4.933 4.862 1.6662 0.6320 -0.6003 107TYR CG 6358 5.462 4.886 5.082 0.3938 0.1550 0.3437 107TYR CD1 6359 5.375 4.777 5.111 -0.1742 0.3071 0.0618 107TYR HD1 6360 5.288 4.756 5.050 1.0811 -0.2490 -1.6325 107TYR CE1 6361 5.406 4.679 5.208 -0.4575 -0.2791 -0.5408 107TYR HE1 6362 5.337 4.602 5.238 1.7921 -1.8924 0.7879 107TYR CZ 6363 5.518 4.695 5.289 0.0339 -0.5084 0.1112 107TYR OH 6364 5.540 4.595 5.384 0.0759 -0.0792 0.1677 107TYR HH 6365 5.460 4.542 5.395 -0.1944 0.4097 0.6183 107TYR CD2 6366 5.579 4.900 5.159 0.0779 0.2892 0.3048 107TYR HD2 6367 5.636 4.992 5.154 0.4254 0.1268 1.1448 107TYR CE2 6368 5.608 4.801 5.261 -0.0455 -0.3828 0.2370 107TYR HE2 6369 5.697 4.803 5.322 0.8778 -2.7512 -0.9069 107TYR C 6370 5.233 5.087 5.068 1.0628 0.4752 0.2386 107TYR O 6371 5.164 5.026 5.148 0.2100 -0.0582 -0.0786 108LEU N 6372 5.261 5.221 5.076 0.3131 0.2727 0.8147 108LEU HN 6373 5.311 5.266 5.002 0.8843 -3.5196 -1.3431 108LEU CA 6374 5.217 5.296 5.189 0.3274 -0.8720 0.2332 108LEU HA 6375 5.263 5.249 5.275 1.1697 -0.1947 0.1729 108LEU CB 6376 5.273 5.443 5.179 -0.5375 -0.3984 -0.2832 108LEU HB1 6377 5.232 5.498 5.266 -2.0685 -2.6287 0.4936 108LEU HB2 6378 5.227 5.486 5.087 0.7448 -0.1631 -0.8290 108LEU CG 6379 5.424 5.450 5.168 0.3018 0.2025 -0.1625 108LEU HG 6380 5.471 5.418 5.073 0.7169 -0.1081 0.1435 108LEU CD1 6381 5.469 5.592 5.170 0.3629 -0.3651 0.1498 108LEU HD11 6382 5.400 5.646 5.102 -1.1556 -1.8286 0.4396 108LEU HD12 6383 5.570 5.597 5.125 0.3444 -1.3703 -0.0423 108LEU HD13 6384 5.458 5.648 5.266 1.4054 1.5298 -0.7999 108LEU CD2 6385 5.499 5.376 5.278 -0.3990 -0.0337 -0.0213 108LEU HD21 6386 5.442 5.395 5.371 -1.1243 -0.6681 -0.3249 108LEU HD22 6387 5.604 5.412 5.269 -0.4069 -0.4465 -2.4014 108LEU HD23 6388 5.486 5.271 5.245 1.1952 -0.3878 0.4277 108LEU C 6389 5.070 5.297 5.220 -0.0805 0.4754 0.1444 108LEU O 6390 5.025 5.284 5.336 0.0102 0.0660 0.3865 109ILE N 6391 4.993 5.309 5.115 -0.5781 -0.2717 0.6966 109ILE HN 6392 5.044 5.321 5.030 0.4211 -1.2629 1.1271 109ILE CA 6393 4.840 5.318 5.113 0.6295 -0.2199 -0.3497 109ILE HA 6394 4.817 5.386 5.193 -0.2361 1.4267 -1.9087 109ILE CB 6395 4.792 5.374 4.977 0.3360 -0.3968 0.2164 109ILE HB 6396 4.832 5.312 4.894 2.8377 -0.3613 1.3056 109ILE CG2 6397 4.632 5.372 4.972 0.1176 0.0905 0.3664 109ILE HG21 6398 4.586 5.448 5.038 -1.9949 0.2578 -1.1687 109ILE HG22 6399 4.567 5.287 5.000 -3.3447 1.3029 -3.0542 109ILE HG23 6400 4.611 5.403 4.867 1.4396 -0.8258 -0.1917 109ILE CG1 6401 4.846 5.517 4.956 -0.3361 -0.1077 1.0578 109ILE HG11 6402 4.950 5.533 4.992 0.7879 3.5688 -2.8953 109ILE HG12 6403 4.796 5.584 5.028 -1.9499 -0.1758 0.0425 109ILE CD 6404 4.841 5.566 4.811 -0.6842 0.1199 -0.2491 109ILE HD1 6405 4.895 5.501 4.739 0.5154 -1.0542 1.6419 109ILE HD2 6406 4.886 5.667 4.803 0.1309 -0.2964 -1.2039 109ILE HD3 6407 4.734 5.571 4.780 -1.1407 2.3330 1.3817 109ILE C 6408 4.770 5.196 5.165 -0.3631 -0.1376 -0.1681 109ILE O 6409 4.676 5.210 5.239 0.0483 -0.7187 -0.5613 110PHE N 6410 4.811 5.075 5.138 -0.0394 -0.6232 -0.5653 110PHE HN 6411 4.893 5.067 5.081 0.5160 0.2177 0.1030 110PHE CA 6412 4.753 4.954 5.192 -0.2258 0.0079 0.0993 110PHE HA 6413 4.646 4.962 5.202 -0.0927 1.9480 0.4663 110PHE CB 6414 4.786 4.828 5.107 -0.4953 -0.6586 0.3990 110PHE HB1 6415 4.771 4.734 5.165 -0.7660 -0.6143 0.4022 110PHE HB2 6416 4.892 4.831 5.074 0.4487 2.1029 3.2236 110PHE CG 6417 4.696 4.827 4.988 0.1301 -0.4000 -0.3113 110PHE CD1 6418 4.585 4.738 4.989 0.5692 0.8977 0.5947 110PHE HD1 6419 4.583 4.685 5.083 0.3136 0.6612 0.4568 110PHE CE1 6420 4.492 4.740 4.887 0.3272 0.1942 1.1207 110PHE HE1 6421 4.400 4.687 4.902 -0.4328 0.9758 -0.5921 110PHE CZ 6422 4.505 4.821 4.776 -0.0670 -0.0830 0.0403 110PHE HZ 6423 4.436 4.816 4.693 -0.3770 -3.0181 0.3853 110PHE CD2 6424 4.722 4.893 4.865 -0.8150 0.9522 -0.4205 110PHE HD2 6425 4.812 4.951 4.854 -0.0251 0.2100 1.6623 110PHE CE2 6426 4.629 4.891 4.761 -0.1456 -0.2811 -0.7698 110PHE HE2 6427 4.639 4.962 4.680 -0.4447 0.6131 -0.0506 110PHE C 6428 4.801 4.926 5.335 -0.5576 0.4017 0.0956 110PHE O 6429 4.718 4.897 5.418 0.6613 0.1401 0.4162 111VAL N 6430 4.932 4.939 5.366 0.0456 0.3112 -0.2609 111VAL HN 6431 4.999 4.964 5.297 0.2027 1.6066 0.3368 111VAL CA 6432 4.977 4.924 5.500 0.4532 -0.4855 0.1065 111VAL HA 6433 4.953 4.824 5.533 -2.1732 -0.5150 -1.5799 111VAL CB 6434 5.121 4.969 5.516 -0.0223 0.1835 -0.3573 111VAL HB 6435 5.136 5.074 5.484 -1.2865 0.8200 0.9857 111VAL CG1 6436 5.167 4.956 5.665 -0.3290 -0.7368 0.6343 111VAL HG11 6437 5.114 5.032 5.727 1.3314 -0.8461 2.2369 111VAL HG12 6438 5.277 4.964 5.667 -0.2941 -1.2531 0.7850 111VAL HG13 6439 5.137 4.856 5.703 -1.0791 -1.2884 -1.2867 111VAL CG2 6440 5.217 4.877 5.434 -0.8591 -0.0850 0.7081 111VAL HG21 6441 5.312 4.934 5.446 -0.7366 -0.0287 -0.4385 111VAL HG22 6442 5.196 4.873 5.325 1.2123 0.6822 0.2356 111VAL HG23 6443 5.221 4.774 5.475 -1.2973 0.3661 1.9284 111VAL C 6444 4.896 5.019 5.593 -0.4313 0.0197 -0.8144 111VAL O 6445 4.856 4.977 5.701 0.1724 0.0573 -0.3439 112ASN N 6446 4.872 5.147 5.548 -0.3680 0.7453 0.4649 112ASN HN 6447 4.897 5.174 5.456 0.2168 -0.0989 0.3689 112ASN CA 6448 4.800 5.253 5.615 0.0935 -0.9175 0.2810 112ASN HA 6449 4.834 5.265 5.717 2.1095 -0.1246 -0.4364 112ASN CB 6450 4.795 5.389 5.536 0.4547 -0.4355 -0.4990 112ASN HB1 6451 4.773 5.367 5.430 -0.8577 0.1321 -0.3623 112ASN HB2 6452 4.892 5.443 5.544 0.3422 -0.2425 -0.4090 112ASN CG 6453 4.682 5.487 5.582 -0.2948 -0.1997 0.5316 112ASN OD1 6454 4.582 5.503 5.514 0.0168 -0.0985 0.4108 112ASN ND2 6455 4.703 5.567 5.686 0.2054 0.3654 0.2637 112ASN HD21 6456 4.639 5.643 5.698 -0.4927 -0.3184 1.0498 112ASN HD22 6457 4.787 5.561 5.741 -0.6635 1.5675 1.8078 112ASN C 6458 4.659 5.205 5.651 -0.1760 -0.0934 0.4203 112ASN O 6459 4.609 5.223 5.759 -0.3070 -0.1428 0.8280 113MET N 6460 4.586 5.141 5.553 0.9437 -0.1548 -0.0114 113MET HN 6461 4.636 5.106 5.474 1.0854 0.2851 -0.1223 113MET CA 6462 4.454 5.081 5.579 -0.3360 0.2953 -0.8193 113MET HA 6463 4.387 5.153 5.624 -1.6686 -0.2394 -1.8649 113MET CB 6464 4.377 5.035 5.455 -1.0078 0.4933 0.7697 113MET HB1 6465 4.444 4.974 5.390 -0.7750 3.1339 -1.6622 113MET HB2 6466 4.353 5.125 5.396 -0.4786 0.7151 0.8837 113MET CG 6467 4.250 4.952 5.468 0.0790 -0.0314 -0.4501 113MET HG1 6468 4.179 5.017 5.523 0.0037 2.3419 -3.1226 113MET HG2 6469 4.258 4.853 5.519 1.4984 -0.6092 -1.7248 113MET SD 6470 4.171 4.926 5.300 -0.1190 -0.2181 0.0149 113MET CE 6471 4.258 4.777 5.251 0.1781 0.7470 0.0655 113MET HE1 6472 4.219 4.729 5.159 0.1264 0.4349 0.2463 113MET HE2 6473 4.249 4.697 5.328 -2.9484 -0.7122 -1.6149 113MET HE3 6474 4.367 4.792 5.232 -0.3322 2.7715 -1.5249 113MET C 6475 4.455 4.969 5.682 -1.0898 -0.1195 0.5344 113MET O 6476 4.374 4.963 5.770 0.1865 0.3717 0.0217 114TYR N 6477 4.552 4.872 5.671 -0.5174 -0.5989 -0.2300 114TYR HN 6478 4.608 4.871 5.588 0.7942 -0.7253 0.6340 114TYR CA 6479 4.566 4.774 5.779 0.2919 0.4237 0.0912 114TYR HA 6480 4.471 4.722 5.774 2.2653 -3.6924 0.9694 114TYR CB 6481 4.659 4.659 5.743 0.4050 -0.2823 0.2461 114TYR HB1 6482 4.653 4.584 5.825 1.0322 -0.4185 0.1717 114TYR HB2 6483 4.766 4.689 5.740 0.5295 -0.7888 -0.5951 114TYR CG 6484 4.623 4.593 5.603 -0.1634 0.2801 0.7306 114TYR CD1 6485 4.504 4.523 5.580 0.2138 -0.3137 -0.7133 114TYR HD1 6486 4.429 4.504 5.655 -0.4102 1.2189 -0.9096 114TYR CE1 6487 4.470 4.476 5.450 -0.0706 -0.5206 -0.7823 114TYR HE1 6488 4.372 4.432 5.440 -0.4818 -0.4096 1.9200 114TYR CZ 6489 4.559 4.493 5.346 0.1258 0.2804 -0.2793 114TYR OH 6490 4.533 4.430 5.224 -0.4588 0.2398 0.4735 114TYR HH 6491 4.451 4.380 5.230 1.0932 -2.3125 4.9640 114TYR CD2 6492 4.714 4.598 5.495 1.1250 -0.0894 1.1254 114TYR HD2 6493 4.813 4.637 5.516 1.3541 0.3989 -0.6691 114TYR CE2 6494 4.687 4.548 5.368 0.1119 0.5854 0.2531 114TYR HE2 6495 4.771 4.550 5.299 -0.4898 -0.1473 -0.5371 114TYR C 6496 4.592 4.821 5.921 0.0230 -0.2369 -0.1659 114TYR O 6497 4.535 4.783 6.020 0.6278 -0.1788 0.4063 115ALA N 6498 4.693 4.909 5.931 -0.2827 -0.0529 0.2203 115ALA HN 6499 4.749 4.933 5.852 0.6259 -1.0426 0.5317 115ALA CA 6500 4.725 4.975 6.053 -0.4897 0.0976 0.5875 115ALA HA 6501 4.740 4.895 6.124 0.1104 -1.0237 -0.7572 115ALA CB 6502 4.865 5.053 6.042 -0.3477 0.6590 0.0212 115ALA HB1 6503 4.877 5.126 6.125 1.1864 -0.3890 0.7756 115ALA HB2 6504 4.860 5.097 5.940 -0.9582 -1.2659 -0.8348 115ALA HB3 6505 4.948 4.980 6.035 -0.5299 0.5099 -0.6922 115ALA C 6506 4.612 5.063 6.112 0.2182 -0.4816 0.5490 115ALA O 6507 4.590 5.056 6.230 0.2775 -0.2654 -0.2616 116SER N 6508 4.544 5.153 6.032 -0.4123 0.2826 -0.4117 116SER HN 6509 4.583 5.164 5.941 1.7762 -3.1931 -0.0772 116SER CA 6510 4.438 5.236 6.086 0.0838 -0.4782 -0.0879 116SER HA 6511 4.479 5.295 6.167 0.3741 0.4960 -0.9335 116SER CB 6512 4.375 5.337 5.986 -0.4733 -0.1336 -0.8017 116SER HB1 6513 4.447 5.418 5.961 1.9169 -1.4751 1.2476 116SER HB2 6514 4.291 5.391 6.035 2.1200 -0.2442 4.3920 116SER OG 6515 4.337 5.271 5.863 0.5304 0.1111 -0.6053 116SER HG1 6516 4.420 5.247 5.821 0.7108 -0.3522 0.0050 116SER C 6517 4.325 5.158 6.148 -0.2894 -0.2565 -0.0814 116SER O 6518 4.291 5.176 6.265 0.6214 0.7523 0.3380 117VAL N 6519 4.282 5.057 6.070 -0.0247 -0.6360 0.5792 117VAL HN 6520 4.335 5.031 5.990 1.3008 0.5772 1.0103 117VAL CA 6521 4.177 4.971 6.110 -0.5360 0.3252 0.3972 117VAL HA 6522 4.092 5.034 6.134 -0.6814 0.2170 0.1674 117VAL CB 6523 4.128 4.889 5.983 0.2170 0.1180 -0.3670 117VAL HB 6524 4.219 4.866 5.924 1.8859 -0.4257 2.2280 117VAL CG1 6525 4.071 4.755 6.024 0.6434 -0.8350 -0.6850 117VAL HG11 6526 3.998 4.726 5.946 1.3988 -1.7778 -1.0599 117VAL HG12 6527 4.022 4.766 6.123 1.9462 1.9695 -0.2585 117VAL HG13 6528 4.152 4.679 6.021 0.2340 -1.3528 0.6674 117VAL CG2 6529 4.042 4.986 5.898 0.0139 -0.0763 0.9746 117VAL HG21 6530 4.031 4.933 5.801 -3.1930 -0.8916 1.6795 117VAL HG22 6531 4.091 5.084 5.876 -1.0700 -0.5350 -5.2084 117VAL HG23 6532 3.953 5.008 5.961 -0.4112 -1.3646 0.8427 117VAL C 6533 4.221 4.879 6.230 0.5514 -1.0499 -0.4443 117VAL O 6534 4.139 4.873 6.325 0.1813 0.6260 0.0361 118PHE N 6535 4.341 4.820 6.238 -0.0271 0.3194 -0.0790 118PHE HN 6536 4.409 4.837 6.168 -0.6333 0.6385 -0.5944 118PHE CA 6537 4.379 4.736 6.351 -0.3203 -0.4589 -0.6171 118PHE HA 6538 4.299 4.663 6.363 -1.1266 0.3461 -1.0138 118PHE CB 6539 4.516 4.663 6.337 -0.1819 -0.5969 0.9273 118PHE HB1 6540 4.551 4.603 6.424 3.4887 -0.9734 -0.6287 118PHE HB2 6541 4.600 4.733 6.315 -0.5690 -0.4316 -0.0674 118PHE CG 6542 4.515 4.558 6.230 0.5626 0.7043 -0.2524 118PHE CD1 6543 4.648 4.504 6.202 0.7494 1.6854 0.1946 118PHE HD1 6544 4.729 4.534 6.267 -0.2898 -1.0883 3.0398 118PHE CE1 6545 4.671 4.413 6.097 -0.1661 -0.6296 0.0192 118PHE HE1 6546 4.769 4.375 6.074 0.0958 -0.0730 0.2122 118PHE CZ 6547 4.561 4.376 6.027 0.4765 0.5727 -0.2322 118PHE HZ 6548 4.585 4.300 5.954 1.2619 -0.1501 0.7510 118PHE CD2 6549 4.405 4.513 6.159 0.0527 0.3091 0.0735 118PHE HD2 6550 4.306 4.553 6.181 0.8160 2.5739 -0.3877 118PHE CE2 6551 4.427 4.415 6.060 0.3577 -0.7067 -0.2352 118PHE HE2 6552 4.345 4.395 5.992 0.9851 -1.2761 -0.8401 118PHE C 6553 4.391 4.809 6.483 0.5718 -0.9499 -0.0868 118PHE O 6554 4.347 4.761 6.586 0.0314 -0.0116 0.3727 119CYS N 6555 4.454 4.927 6.474 -0.6587 -0.3387 0.6409 119CYS HN 6556 4.484 4.961 6.385 1.6469 0.2297 1.5588 119CYS CA 6557 4.481 5.019 6.581 -0.0352 -0.0077 -0.2298 119CYS HA 6558 4.530 4.963 6.660 0.7458 -0.4095 -0.9762 119CYS CB 6559 4.571 5.133 6.538 0.2326 0.3128 -0.3566 119CYS HB1 6560 4.575 5.222 6.604 -0.5652 0.5127 -0.5648 119CYS HB2 6561 4.540 5.165 6.436 -1.4196 3.5351 1.0321 119CYS SG 6562 4.744 5.070 6.530 0.3129 -0.2094 0.1227 119CYS HG1 6563 4.733 5.029 6.404 0.3403 -1.6334 0.5693 119CYS C 6564 4.352 5.067 6.640 -0.0534 0.4186 0.1463 119CYS O 6565 4.342 5.060 6.761 -0.4587 -0.2547 -0.1022 120LEU N 6566 4.249 5.096 6.568 0.7219 -0.4189 -0.5047 120LEU HN 6567 4.248 5.091 6.468 -4.4352 -1.3564 -0.6534 120LEU CA 6568 4.127 5.142 6.641 -0.0606 -0.4465 -0.4331 120LEU HA 6569 4.156 5.193 6.732 3.6712 -0.4955 -1.4346 120LEU CB 6570 4.034 5.232 6.556 -0.0503 -0.5644 0.0106 120LEU HB1 6571 3.996 5.178 6.467 -0.8232 0.4292 -0.2761 120LEU HB2 6572 4.088 5.316 6.508 1.5001 -0.4963 1.7692 120LEU CG 6573 3.902 5.291 6.622 0.9929 0.0369 0.5043 120LEU HG 6574 3.835 5.202 6.625 1.0010 -0.1077 -1.6886 120LEU CD1 6575 3.926 5.348 6.756 0.3819 -0.3103 -0.0218 120LEU HD11 6576 4.002 5.290 6.811 1.7335 -1.1397 -2.6007 120LEU HD12 6577 3.828 5.347 6.809 0.3269 -0.1742 -0.1195 120LEU HD13 6578 3.972 5.448 6.742 -1.5967 0.7789 0.7706 120LEU CD2 6579 3.829 5.390 6.534 -0.2908 0.2545 0.1671 120LEU HD21 6580 3.727 5.409 6.574 -0.3126 0.7284 -0.1078 120LEU HD22 6581 3.820 5.354 6.429 -0.8976 2.4487 -0.5880 120LEU HD23 6582 3.886 5.485 6.529 1.4650 -0.7189 0.8032 120LEU C 6583 4.049 5.027 6.695 -0.4898 0.3897 -0.6860 120LEU O 6584 3.977 5.030 6.795 0.0604 0.5254 0.6097 121THR N 6585 4.068 4.905 6.626 0.3271 -0.0545 1.1869 121THR HN 6586 4.125 4.912 6.545 0.8208 0.8622 1.5975 121THR CA 6587 4.016 4.777 6.678 0.0136 0.1796 0.5662 121THR HA 6588 3.909 4.789 6.688 -0.0050 0.5209 -0.0321 121THR CB 6589 4.014 4.663 6.566 -0.6790 0.6187 0.6215 121THR HB 6590 4.118 4.637 6.536 -1.5527 -2.4106 -0.1806 121THR OG1 6591 3.948 4.705 6.452 -0.0489 0.5176 0.3538 121THR HG1 6592 4.008 4.765 6.406 -2.0371 1.3992 -1.2599 121THR CG2 6593 3.936 4.539 6.615 -0.5613 0.0551 0.5555 121THR HG21 6594 3.886 4.494 6.526 -0.8676 1.1684 0.1570 121THR HG22 6595 3.862 4.573 6.690 -1.3299 -1.0767 0.3316 121THR HG23 6596 4.006 4.463 6.657 1.3074 0.3172 -1.8217 121THR C 6597 4.076 4.738 6.808 0.8166 -0.2462 0.6410 121THR O 6598 4.009 4.685 6.892 -0.3886 -0.4156 -0.4410 122GLY N 6599 4.212 4.754 6.816 -0.2349 0.4238 -0.1958 122GLY HN 6600 4.258 4.793 6.737 -0.1284 1.9365 0.5685 122GLY CA 6601 4.289 4.713 6.930 -0.5147 0.6377 -1.4438 122GLY HA1 6602 4.391 4.740 6.907 0.9206 -1.7078 1.4439 122GLY HA2 6603 4.267 4.613 6.965 1.1820 0.7496 0.0979 122GLY C 6604 4.259 4.806 7.047 -0.0486 0.1399 -0.4045 122GLY O 6605 4.231 4.762 7.160 0.7781 0.8802 0.2256 123LEU N 6606 4.242 4.937 7.022 -0.5913 0.5040 -0.0764 123LEU HN 6607 4.272 4.965 6.931 -0.4858 -0.7942 -0.4548 123LEU CA 6608 4.195 5.041 7.111 -0.0274 -0.2761 -0.3177 123LEU HA 6609 4.271 5.043 7.187 -2.3439 2.5666 2.1804 123LEU CB 6610 4.193 5.178 7.040 0.0178 -0.1001 -0.6114 123LEU HB1 6611 4.117 5.188 6.959 -0.3996 0.1923 -0.1903 123LEU HB2 6612 4.293 5.184 6.991 -0.8282 0.4442 -2.3713 123LEU CG 6613 4.175 5.305 7.133 0.2686 -0.2801 -0.1210 123LEU HG 6614 4.070 5.312 7.168 0.4295 1.8244 0.0300 123LEU CD1 6615 4.252 5.316 7.267 1.1908 -0.1168 -0.4500 123LEU HD11 6616 4.213 5.243 7.340 0.1396 -2.0245 -2.7854 123LEU HD12 6617 4.230 5.412 7.317 -3.3818 -0.8410 -0.7078 123LEU HD13 6618 4.362 5.299 7.264 1.5968 -0.9103 6.0182 123LEU CD2 6619 4.211 5.426 7.039 0.5056 0.1697 -0.1623 123LEU HD21 6620 4.222 5.520 7.098 0.7716 -0.4804 0.8480 123LEU HD22 6621 4.129 5.444 6.966 1.5924 -0.8541 -1.6860 123LEU HD23 6622 4.307 5.418 6.984 0.1855 -0.6414 -0.6100 123LEU C 6623 4.059 5.014 7.165 -0.2641 0.1147 0.6501 123LEU O 6624 4.034 5.018 7.289 0.1948 0.1081 0.2577 124SER N 6625 3.957 4.985 7.076 -0.3618 -0.2391 -0.4070 124SER HN 6626 3.975 4.999 6.979 2.5545 -0.9681 -0.0623 124SER CA 6627 3.819 4.949 7.112 -0.5127 -0.3692 0.7278 124SER HA 6628 3.776 5.027 7.174 -0.3929 1.3122 -1.1807 124SER CB 6629 3.737 4.931 6.985 -0.1877 0.3052 -0.5667 124SER HB1 6630 3.641 4.887 7.019 0.1096 0.8354 1.0048 124SER HB2 6631 3.793 4.861 6.918 0.9478 0.2264 0.4370 124SER OG 6632 3.705 5.044 6.910 0.7510 -0.1885 0.0764 124SER HG1 6633 3.783 5.068 6.860 0.1165 -1.4557 -1.6332 124SER C 6634 3.811 4.824 7.193 0.0662 -0.3145 -0.2261 124SER O 6635 3.734 4.824 7.289 -0.0319 -0.3439 0.0703 125PHE N 6636 3.895 4.722 7.158 0.6630 0.1780 -0.1042 125PHE HN 6637 3.941 4.732 7.070 1.2379 -2.1669 -0.1399 125PHE CA 6638 3.915 4.600 7.233 0.1612 -0.0707 -0.2709 125PHE HA 6639 3.820 4.551 7.248 0.0314 0.1004 -0.5245 125PHE CB 6640 3.985 4.493 7.151 -0.3275 0.1884 0.3549 125PHE HB1 6641 4.085 4.531 7.121 -0.9224 0.8448 -0.8688 125PHE HB2 6642 3.934 4.484 7.053 0.7733 0.1082 -0.2354 125PHE CG 6643 3.988 4.361 7.225 0.6519 0.1290 -0.1459 125PHE CD1 6644 4.093 4.332 7.322 0.0562 0.0409 -0.2401 125PHE HD1 6645 4.178 4.399 7.323 1.2692 -1.4631 0.5789 125PHE CE1 6646 4.090 4.207 7.381 -0.0944 0.2225 0.1639 125PHE HE1 6647 4.179 4.169 7.428 1.2479 -0.1062 -2.4848 125PHE CZ 6648 3.982 4.114 7.363 -0.2483 -0.1575 -0.7839 125PHE HZ 6649 3.999 4.015 7.403 2.4847 -0.8178 -3.2026 125PHE CD2 6650 3.881 4.274 7.214 -0.2333 0.0900 0.3443 125PHE HD2 6651 3.793 4.308 7.161 -0.6298 1.2954 1.7221 125PHE CE2 6652 3.871 4.154 7.287 -0.2232 0.5223 -0.5061 125PHE HE2 6653 3.788 4.085 7.283 1.3268 -1.5045 0.5597 125PHE C 6654 3.977 4.629 7.371 -0.0194 0.0330 -0.7295 125PHE O 6655 3.930 4.574 7.470 -0.3157 -0.4647 0.0320 126ASP N 6656 4.078 4.713 7.385 -0.7228 0.1185 -0.0150 126ASP HN 6657 4.131 4.750 7.309 0.6971 -0.4395 0.6541 126ASP CA 6658 4.140 4.754 7.513 -0.6490 0.1092 -0.1285 126ASP HA 6659 4.172 4.667 7.568 0.6028 0.7428 0.1940 126ASP CB 6660 4.262 4.850 7.491 -0.8522 -0.3933 -0.7246 126ASP HB1 6661 4.217 4.940 7.444 0.4411 0.5283 -0.2726 126ASP HB2 6662 4.342 4.811 7.424 0.6722 0.9328 0.2512 126ASP CG 6663 4.320 4.883 7.629 -0.1072 0.2675 -0.2249 126ASP OD1 6664 4.390 4.795 7.687 0.6127 0.9300 -1.1540 126ASP OD2 6665 4.299 4.992 7.678 -0.0661 0.4354 0.1070 126ASP C 6666 4.031 4.826 7.604 -0.6330 -0.5343 0.8414 126ASP O 6667 4.012 4.789 7.718 0.5271 0.0356 0.4496 127ARG N 6668 3.958 4.924 7.544 -0.3739 -0.3455 -0.1860 127ARG HN 6669 3.962 4.940 7.446 -2.6875 2.3428 0.0440 127ARG CA 6670 3.853 5.001 7.612 0.3587 1.5326 -0.4758 127ARG HA 6671 3.893 5.039 7.705 0.7144 1.6936 -0.6917 127ARG CB 6672 3.818 5.121 7.523 -0.2131 0.1564 0.0793 127ARG HB1 6673 3.723 5.171 7.551 0.7898 2.0521 0.2808 127ARG HB2 6674 3.806 5.080 7.420 1.1021 -0.9044 0.3146 127ARG CG 6675 3.928 5.226 7.510 0.2850 0.2405 -0.0877 127ARG HG1 6676 3.882 5.302 7.443 -2.5615 -2.3145 -1.2344 127ARG HG2 6677 4.009 5.183 7.448 -0.4691 -1.3190 -0.0417 127ARG CD 6678 3.964 5.299 7.641 -0.2847 -0.0699 -0.3842 127ARG HD1 6679 3.869 5.301 7.700 -1.0837 -0.9887 -1.5983 127ARG HD2 6680 3.993 5.404 7.621 0.7455 -0.0125 1.1903 127ARG NE 6681 4.080 5.223 7.702 -0.0594 0.2458 0.4639 127ARG HE 6682 4.154 5.178 7.652 0.8531 -1.1031 2.8270 127ARG CZ 6683 4.094 5.212 7.835 0.2031 0.0668 -0.8149 127ARG NH1 6684 4.016 5.279 7.924 0.2835 -0.3630 0.1399 127ARG HH11 6685 3.970 5.364 7.896 1.6753 1.0165 1.7851 127ARG HH12 6686 4.049 5.283 8.019 -0.7995 -1.0710 0.5687 127ARG NH2 6687 4.189 5.131 7.881 0.1548 -0.3917 0.0997 127ARG HH21 6688 4.238 5.078 7.812 -2.0073 -0.4627 -1.4981 127ARG HH22 6689 4.203 5.143 7.979 -0.9640 -0.9390 0.3464 127ARG C 6690 3.739 4.918 7.655 -0.3329 -0.0489 -0.1784 127ARG O 6691 3.691 4.935 7.766 0.1983 0.1923 0.2522 128TYR N 6692 3.702 4.811 7.576 -0.7568 -0.2855 0.4813 128TYR HN 6693 3.744 4.805 7.485 1.3646 -1.5925 1.4536 128TYR CA 6694 3.594 4.717 7.604 0.3089 -0.1857 -1.2665 128TYR HA 6695 3.505 4.768 7.638 2.6896 4.3953 -1.1252 128TYR CB 6696 3.555 4.641 7.471 0.1470 0.0983 -1.1125 128TYR HB1 6697 3.650 4.629 7.414 -0.5727 -1.5368 -2.0545 128TYR HB2 6698 3.483 4.707 7.417 -2.8583 -0.9098 1.3440 128TYR CG 6699 3.495 4.513 7.499 0.9149 0.8444 0.4274 128TYR CD1 6700 3.578 4.403 7.518 0.1882 0.4668 -0.8367 128TYR HD1 6701 3.684 4.423 7.519 0.1872 0.5365 -1.4945 128TYR CE1 6702 3.530 4.278 7.550 0.2632 -0.1064 -0.2497 128TYR HE1 6703 3.595 4.193 7.567 1.3068 0.5174 -1.0008 128TYR CZ 6704 3.392 4.263 7.582 -0.2651 0.6457 0.0247 128TYR OH 6705 3.347 4.144 7.631 0.5665 0.1272 0.1027 128TYR HH 6706 3.417 4.088 7.667 -0.4445 -3.9835 -3.4722 128TYR CD2 6707 3.360 4.502 7.535 -0.3278 -0.0286 -0.1178 128TYR HD2 6708 3.291 4.585 7.528 2.6510 2.8539 1.7048 128TYR CE2 6709 3.310 4.378 7.588 -0.2640 -0.4991 0.6810 128TYR HE2 6710 3.206 4.365 7.613 0.2530 -0.6204 3.0908 128TYR C 6711 3.629 4.640 7.725 0.1987 0.0336 0.0132 128TYR O 6712 3.549 4.609 7.812 -0.2578 0.1715 0.1839 129LEU N 6713 3.755 4.594 7.728 0.1421 0.0871 0.1039 129LEU HN 6714 3.826 4.608 7.659 1.4510 0.4938 1.4745 129LEU CA 6715 3.802 4.518 7.837 0.2571 0.2274 0.3141 129LEU HA 6716 3.727 4.443 7.859 -2.0958 2.4198 0.2820 129LEU CB 6717 3.941 4.449 7.819 0.0058 0.8532 0.0962 129LEU HB1 6718 3.975 4.403 7.914 -0.0294 -0.3174 -0.4462 129LEU HB2 6719 4.022 4.519 7.788 1.6346 -0.8344 0.3524 129LEU CG 6720 3.944 4.333 7.714 0.0473 0.2393 1.2155 129LEU HG 6721 3.931 4.372 7.611 3.1711 -0.6058 0.4091 129LEU CD1 6722 4.089 4.276 7.728 -0.5488 0.4578 -0.2147 129LEU HD11 6723 4.094 4.178 7.674 -1.0079 0.4405 -0.2225 129LEU HD12 6724 4.124 4.259 7.832 1.1461 -2.9464 -1.1559 129LEU HD13 6725 4.164 4.337 7.673 1.8277 -1.5055 0.6455 129LEU CD2 6726 3.842 4.218 7.748 -0.2388 0.0517 0.0075 129LEU HD21 6727 3.883 4.122 7.710 -1.2322 -0.5284 0.3698 129LEU HD22 6728 3.742 4.236 7.705 -0.0126 -0.1038 -0.5924 129LEU HD23 6729 3.829 4.213 7.858 0.8351 0.2084 0.1517 129LEU C 6730 3.804 4.598 7.961 0.7132 0.1720 -0.0166 129LEU O 6731 3.766 4.543 8.064 -0.7594 -0.1986 0.2634 130ALA N 6732 3.853 4.727 7.958 0.1880 0.2807 0.1858 130ALA HN 6733 3.884 4.763 7.870 -0.7095 0.5275 -0.0366 130ALA CA 6734 3.861 4.809 8.067 0.3873 -0.7307 -0.4083 130ALA HA 6735 3.921 4.759 8.142 -0.5830 -0.4000 0.6203 130ALA CB 6736 3.952 4.937 8.054 0.6008 -0.3502 0.2215 130ALA HB1 6737 3.912 5.016 7.986 -1.9758 -0.5033 1.4430 130ALA HB2 6738 4.049 4.898 8.017 1.1311 -2.0125 3.1122 130ALA HB3 6739 3.973 4.979 8.154 -3.5585 1.3032 0.6346 130ALA C 6740 3.729 4.849 8.128 -0.0922 0.3092 0.2822 130ALA O 6741 3.704 4.848 8.247 0.1043 -0.2054 0.3423 131ILE N 6742 3.633 4.887 8.041 0.2131 0.5677 -0.2454 131ILE HN 6743 3.655 4.884 7.944 1.5179 2.7693 -0.0930 131ILE CA 6744 3.504 4.934 8.092 -0.2689 0.2213 -0.2878 131ILE HA 6745 3.515 4.979 8.190 0.5293 -1.1513 0.2865 131ILE CB 6746 3.443 5.032 7.996 0.7357 0.3026 -0.5525 131ILE HB 6747 3.444 4.996 7.891 1.0800 0.2284 -0.5269 131ILE CG2 6748 3.302 5.066 8.026 -0.0444 -0.3585 0.1254 131ILE HG21 6749 3.268 5.157 7.972 2.7307 1.2091 0.8519 131ILE HG22 6750 3.279 5.087 8.132 -0.1899 -0.6679 0.1574 131ILE HG23 6751 3.227 4.988 7.999 -2.0249 1.2753 0.6441 131ILE CG1 6752 3.537 5.155 7.993 -0.6373 -0.0568 0.0178 131ILE HG11 6753 3.640 5.130 8.027 0.3809 1.1328 -2.0377 131ILE HG12 6754 3.508 5.231 8.068 -1.3615 0.0591 -0.3683 131ILE CD 6755 3.538 5.221 7.855 -0.0385 1.1008 -1.2653 131ILE HD1 6756 3.610 5.305 7.853 0.6378 0.5162 -2.0208 131ILE HD2 6757 3.434 5.257 7.840 -0.2246 1.1401 0.0600 131ILE HD3 6758 3.566 5.143 7.781 0.1815 0.6284 -0.6877 131ILE C 6759 3.408 4.814 8.122 -0.4837 -1.1678 -0.5157 131ILE O 6760 3.352 4.799 8.227 0.1892 0.2807 0.4050 132VAL N 6761 3.391 4.727 8.026 0.0923 0.0176 -0.2330 132VAL HN 6762 3.435 4.752 7.939 1.0840 -1.2096 -0.1084 132VAL CA 6763 3.291 4.627 8.054 0.2211 0.2723 0.4325 132VAL HA 6764 3.204 4.674 8.099 0.7667 0.8242 0.9315 132VAL CB 6765 3.235 4.577 7.916 -0.4527 -0.0908 0.2736 132VAL HB 6766 3.298 4.498 7.870 0.2778 1.7123 -2.0022 132VAL CG1 6767 3.103 4.509 7.943 0.2889 -0.0879 -0.2375 132VAL HG11 6768 3.036 4.490 7.856 0.2390 0.0698 -0.2347 132VAL HG12 6769 3.043 4.576 8.008 1.9546 -0.5373 1.8482 132VAL HG13 6770 3.123 4.429 8.016 -0.2333 1.0255 1.1801 132VAL CG2 6771 3.210 4.683 7.809 0.5241 0.2230 -0.2502 132VAL HG21 6772 3.157 4.635 7.724 -1.1320 -0.7728 1.2734 132VAL HG22 6773 3.306 4.721 7.769 0.4759 1.4726 0.7342 132VAL HG23 6774 3.156 4.771 7.851 0.1186 0.0410 -0.3813 132VAL C 6775 3.342 4.517 8.143 0.1225 0.2631 0.1409 132VAL O 6776 3.275 4.459 8.226 0.2894 -0.0869 -0.5523 133ARG N 6777 3.474 4.487 8.135 -0.0851 0.6249 -0.6645 133ARG HN 6778 3.541 4.539 8.084 2.9929 -0.6500 1.7411 133ARG CA 6779 3.530 4.364 8.191 0.4495 0.3265 -0.2115 133ARG HA 6780 3.457 4.311 8.249 3.5378 -1.5534 2.2649 133ARG CB 6781 3.550 4.251 8.076 -0.7294 0.4313 -0.6270 133ARG HB1 6782 3.607 4.165 8.117 -1.6224 0.2151 0.1994 133ARG HB2 6783 3.625 4.298 8.009 -1.4328 -0.7414 -2.3334 133ARG CG 6784 3.429 4.198 7.991 -0.0517 -0.3940 0.1099 133ARG HG1 6785 3.481 4.128 7.923 -1.3540 -0.8818 -0.4175 133ARG HG2 6786 3.404 4.283 7.923 2.0422 -0.9286 -1.4372 133ARG CD 6787 3.303 4.144 8.072 0.0813 0.4144 0.2489 133ARG HD1 6788 3.245 4.221 8.126 2.4739 0.7287 2.5712 133ARG HD2 6789 3.327 4.062 8.143 1.1237 1.3679 1.0347 133ARG NE 6790 3.203 4.095 7.971 0.0259 0.9874 0.2686 133ARG HE 6791 3.106 4.117 7.974 -0.1736 0.6458 -1.9158 133ARG CZ 6792 3.220 3.982 7.899 -0.1054 -0.3883 -0.1826 133ARG NH1 6793 3.314 3.895 7.921 0.2239 -0.0089 0.0419 133ARG HH11 6794 3.392 3.909 7.982 -0.8066 3.0552 0.8822 133ARG HH12 6795 3.317 3.815 7.861 2.1007 -1.1889 1.5812 133ARG NH2 6796 3.137 3.961 7.802 0.5150 -0.5751 -0.0944 133ARG HH21 6797 3.065 4.029 7.787 0.5028 -0.5742 -0.0316 133ARG HH22 6798 3.143 3.870 7.761 1.8576 -0.6620 0.2648 133ARG C 6799 3.654 4.380 8.270 -0.6114 0.1988 -0.1892 133ARG O 6800 3.749 4.314 8.229 -0.2605 0.6298 -0.3690 134PRO N 6801 3.667 4.463 8.382 -0.2635 0.5723 0.5462 134PRO CD 6802 3.564 4.553 8.437 -0.6613 0.2051 0.2252 134PRO HD1 6803 3.480 4.488 8.469 -0.8148 1.1780 1.9477 134PRO HD2 6804 3.513 4.624 8.369 1.2458 1.5618 0.1133 134PRO CA 6805 3.788 4.482 8.464 -0.7488 -0.4386 -0.4890 134PRO HA 6806 3.840 4.554 8.401 -2.1855 0.0891 -1.1114 134PRO CB 6807 3.744 4.534 8.592 -0.1122 -0.2944 0.1113 134PRO HB1 6808 3.819 4.587 8.654 -1.8643 1.1040 1.1428 134PRO HB2 6809 3.697 4.455 8.654 -0.0544 -0.4658 -0.0661 134PRO CG 6810 3.629 4.628 8.555 0.1324 -0.2317 -0.3723 134PRO HG1 6811 3.541 4.633 8.623 -1.2518 1.2999 -2.1560 134PRO HG2 6812 3.672 4.724 8.520 0.1940 0.4980 1.5661 134PRO C 6813 3.892 4.380 8.481 -0.4588 0.0850 -0.6284 134PRO O 6814 4.008 4.408 8.461 -0.2145 0.3304 0.3937 135VAL N 6815 3.854 4.257 8.523 -0.2025 -0.0471 0.3880 135VAL HN 6816 3.757 4.237 8.513 -0.1999 0.7574 -2.1445 135VAL CA 6817 3.943 4.144 8.550 0.6255 0.3123 0.0630 135VAL HA 6818 4.003 4.178 8.633 -0.6349 2.2166 0.2475 135VAL CB 6819 3.858 4.034 8.606 0.5680 0.1926 -0.3126 135VAL HB 6820 3.781 4.008 8.529 0.2656 1.5185 -0.4987 135VAL CG1 6821 3.948 3.913 8.642 0.5247 -0.5769 0.0435 135VAL HG11 6822 3.878 3.829 8.666 -0.3546 -0.2348 -1.2013 135VAL HG12 6823 4.008 3.930 8.734 -0.2536 1.5508 0.2220 135VAL HG13 6824 4.013 3.877 8.559 0.1638 -0.7959 -0.1488 135VAL CG2 6825 3.800 4.084 8.741 0.1495 -0.3147 -0.6217 135VAL HG21 6826 3.882 4.124 8.805 0.1308 0.8386 -1.3026 135VAL HG22 6827 3.759 3.998 8.798 1.6862 0.3231 1.5788 135VAL HG23 6828 3.722 4.161 8.730 -0.8223 -1.2168 -0.2213 135VAL C 6829 4.021 4.099 8.439 0.2011 -0.4831 -0.1119 135VAL O 6830 4.143 4.081 8.442 1.0476 -0.0063 0.0488 136ALA N 6831 3.952 4.103 8.320 -0.7519 0.2065 0.7218 136ALA HN 6832 3.855 4.123 8.329 -1.0004 -0.4722 -0.2049 136ALA CA 6833 4.013 4.079 8.190 -0.9883 -0.5100 -0.4395 136ALA HA 6834 4.070 3.989 8.205 -0.2969 -0.0493 -0.2699 136ALA CB 6835 3.905 4.060 8.088 0.1139 -0.6385 0.5327 136ALA HB1 6836 3.830 4.141 8.098 1.4055 1.2875 -3.3708 136ALA HB2 6837 3.854 3.964 8.112 -0.5043 0.0258 1.9783 136ALA HB3 6838 3.937 4.064 7.981 2.3141 0.5740 1.1751 136ALA C 6839 4.117 4.181 8.144 0.4316 0.4811 0.1885 136ALA O 6840 4.223 4.145 8.093 0.1130 -0.2428 0.2040 137ASN N 6841 4.094 4.313 8.165 0.5653 -0.0497 -0.3894 137ASN HN 6842 4.009 4.333 8.214 0.8324 0.0525 0.0373 137ASN CA 6843 4.184 4.423 8.159 0.3539 -0.4293 -0.1996 137ASN HA 6844 4.220 4.440 8.059 0.2870 -0.3515 -0.2102 137ASN CB 6845 4.108 4.559 8.173 -0.4071 0.7686 0.3727 137ASN HB1 6846 4.023 4.558 8.245 -0.3302 0.7183 0.4630 137ASN HB2 6847 4.077 4.588 8.070 1.6220 -0.4114 -0.6439 137ASN CG 6848 4.191 4.677 8.225 0.1225 -0.5620 0.4876 137ASN OD1 6849 4.169 4.721 8.336 -0.0099 -0.4393 0.3283 137ASN ND2 6850 4.273 4.748 8.138 0.7678 0.1406 0.0741 137ASN HD21 6851 4.277 4.727 8.041 0.8823 1.3110 -0.1852 137ASN HD22 6852 4.324 4.829 8.168 2.3951 -0.3086 -1.3527 137ASN C 6853 4.307 4.402 8.257 0.0654 -0.6847 -0.5965 137ASN O 6854 4.424 4.424 8.227 -0.0974 0.6571 0.2482 138ALA N 6855 4.281 4.355 8.385 0.0502 0.0759 0.2109 138ALA HN 6856 4.188 4.327 8.407 -0.9523 1.6111 -1.7711 138ALA CA 6857 4.384 4.325 8.487 0.2152 -0.7846 1.1063 138ALA HA 6858 4.443 4.416 8.491 0.0817 -0.6606 0.4685 138ALA CB 6859 4.327 4.316 8.632 0.6840 -0.1612 0.8604 138ALA HB1 6860 4.295 4.415 8.670 0.8677 1.2156 -2.2504 138ALA HB2 6861 4.419 4.284 8.686 1.1001 -1.7428 -0.6750 138ALA HB3 6862 4.249 4.238 8.640 2.2425 -1.9679 -0.5189 138ALA C 6863 4.476 4.214 8.443 0.1749 -0.0689 0.8407 138ALA O 6864 4.597 4.231 8.455 0.6705 -0.2317 0.2004 139ARG N 6865 4.422 4.107 8.388 -0.6177 -0.9175 -0.2097 139ARG HN 6866 4.323 4.106 8.375 -0.4517 -2.9632 -1.8778 139ARG CA 6867 4.492 3.996 8.321 -0.1180 0.1949 -0.4073 139ARG HA 6868 4.552 3.943 8.393 1.1864 0.6884 -1.0880 139ARG CB 6869 4.390 3.889 8.273 -0.0885 -0.2450 0.1261 139ARG HB1 6870 4.448 3.824 8.204 0.3991 0.7586 -0.4246 139ARG HB2 6871 4.308 3.943 8.219 -2.4489 -0.2917 3.3850 139ARG CG 6872 4.323 3.806 8.386 -0.1626 0.2930 -0.0997 139ARG HG1 6873 4.275 3.875 8.458 -2.1305 -1.0305 -0.0325 139ARG HG2 6874 4.406 3.761 8.444 -0.8615 -0.3834 0.3909 139ARG CD 6875 4.227 3.698 8.344 -0.2560 0.2308 0.1208 139ARG HD1 6876 4.156 3.732 8.266 -1.4549 1.4836 1.7097 139ARG HD2 6877 4.174 3.639 8.422 0.0770 -0.2598 -0.0196 139ARG NE 6878 4.317 3.599 8.271 0.2222 -0.0149 0.3299 139ARG HE 6879 4.416 3.594 8.284 0.3293 -1.8252 -0.7603 139ARG CZ 6880 4.272 3.491 8.206 0.6893 -0.3929 0.0697 139ARG NH1 6881 4.148 3.463 8.180 0.6398 0.0844 0.4315 139ARG HH11 6882 4.079 3.521 8.225 1.0206 1.1068 -0.2741 139ARG HH12 6883 4.126 3.367 8.165 -1.0619 0.3686 0.8995 139ARG NH2 6884 4.375 3.422 8.161 -0.2480 -0.3416 0.3715 139ARG HH21 6885 4.465 3.443 8.199 0.3421 -0.4206 -0.9126 139ARG HH22 6886 4.360 3.336 8.112 0.4641 0.8990 -2.2022 139ARG C 6887 4.579 4.047 8.206 0.7919 0.5523 0.1646 139ARG O 6888 4.692 4.019 8.198 -0.4502 0.4213 0.2974 140LEU N 6889 4.516 4.130 8.108 0.0931 0.2413 0.2857 140LEU HN 6890 4.419 4.151 8.104 0.5833 2.4751 -1.4894 140LEU CA 6891 4.581 4.191 7.996 0.0768 0.7207 -0.0290 140LEU HA 6892 4.610 4.108 7.933 1.1386 0.8693 0.2370 140LEU CB 6893 4.474 4.276 7.914 -0.4061 0.0440 -0.0804 140LEU HB1 6894 4.430 4.346 7.988 -1.2411 0.6181 -1.1035 140LEU HB2 6895 4.399 4.205 7.873 1.7726 -1.1139 -2.3393 140LEU CG 6896 4.533 4.363 7.802 -0.0950 -0.5653 -0.0335 140LEU HG 6897 4.591 4.439 7.859 0.0953 -0.7333 -0.0031 140LEU CD1 6898 4.634 4.291 7.710 -0.0505 0.3485 0.4742 140LEU HD11 6899 4.581 4.248 7.622 0.0865 -0.4512 0.7761 140LEU HD12 6900 4.702 4.225 7.769 0.0292 1.5576 1.7899 140LEU HD13 6901 4.708 4.364 7.671 0.9911 0.1189 1.9324 140LEU CD2 6902 4.426 4.429 7.712 -0.5585 0.7168 0.1298 140LEU HD21 6903 4.474 4.515 7.659 0.9551 -0.6052 -0.7108 140LEU HD22 6904 4.340 4.463 7.774 -0.2644 2.3626 -0.3050 140LEU HD23 6905 4.386 4.354 7.640 0.4776 -1.4056 1.6901 140LEU C 6906 4.697 4.276 8.040 0.2166 0.1598 0.5885 140LEU O 6907 4.809 4.257 7.989 0.3310 0.0459 0.0834 141ARG N 6908 4.680 4.365 8.141 0.2527 0.0458 0.2760 141ARG HN 6909 4.588 4.376 8.176 -0.4836 1.2836 -1.9281 141ARG CA 6910 4.778 4.453 8.199 -0.9323 -0.8042 -0.2519 141ARG HA 6911 4.822 4.501 8.112 1.6778 -0.3598 1.2121 141ARG CB 6912 4.715 4.559 8.287 0.2445 -0.5773 0.2632 141ARG HB1 6913 4.797 4.609 8.342 1.3689 0.9343 -2.6082 141ARG HB2 6914 4.643 4.513 8.358 -0.4862 -0.4225 -0.3575 141ARG CG 6915 4.644 4.669 8.211 0.1880 0.2038 -0.5505 141ARG HG1 6916 4.592 4.737 8.282 2.0566 1.9893 -0.8100 141ARG HG2 6917 4.563 4.616 8.156 0.1740 -0.9963 0.6003 141ARG CD 6918 4.730 4.757 8.109 -0.8831 -0.0280 -1.0387 141ARG HD1 6919 4.770 4.682 8.037 0.2566 1.4786 -2.0251 141ARG HD2 6920 4.817 4.797 8.164 -1.2147 0.0872 -0.5923 141ARG NE 6921 4.641 4.859 8.045 0.7029 0.3123 -0.2226 141ARG HE 6922 4.620 4.944 8.094 0.2717 0.3950 -0.5434 141ARG CZ 6923 4.550 4.828 7.952 -0.3864 -0.0759 0.3427 141ARG NH1 6924 4.573 4.727 7.879 -0.3807 -0.0165 0.3635 141ARG HH11 6925 4.505 4.724 7.805 0.1321 3.7070 -0.4609 141ARG HH12 6926 4.653 4.667 7.881 -1.3281 -1.3468 0.2614 141ARG NH2 6927 4.450 4.909 7.932 0.2947 0.1539 0.0697 141ARG HH21 6928 4.444 5.002 7.970 -2.7738 0.1600 -0.1624 141ARG HH22 6929 4.404 4.894 7.845 -2.9428 0.5881 1.5395 141ARG C 6930 4.891 4.381 8.264 0.5545 -0.2624 0.3962 141ARG O 6931 5.004 4.419 8.251 -0.2901 -0.1735 -0.4864 142LEU N 6932 4.859 4.264 8.321 0.2607 0.1345 -0.8054 142LEU HN 6933 4.762 4.249 8.335 0.4583 0.9953 1.9631 142LEU CA 6934 4.958 4.175 8.381 -0.5667 0.2098 0.0378 142LEU HA 6935 5.023 4.235 8.443 0.0545 1.5947 -1.8529 142LEU CB 6936 4.883 4.081 8.478 -0.8538 -0.2280 0.9032 142LEU HB1 6937 4.819 4.027 8.404 0.0522 0.4178 -0.4042 142LEU HB2 6938 4.817 4.145 8.540 0.0884 1.8277 -0.1082 142LEU CG 6939 4.958 3.989 8.577 0.0977 -0.4766 -0.5834 142LEU HG 6940 5.023 3.925 8.514 -0.7433 -0.9382 -0.9976 142LEU CD1 6941 5.032 4.065 8.683 -0.5134 -0.2309 0.0658 142LEU HD11 6942 4.969 4.148 8.722 -0.2110 0.3388 -0.6249 142LEU HD12 6943 5.111 4.107 8.617 -2.9308 2.4236 -1.3709 142LEU HD13 6944 5.084 4.006 8.762 -1.3300 2.1641 2.5338 142LEU CD2 6945 4.858 3.889 8.644 -1.2034 0.7809 -0.2053 142LEU HD21 6946 4.914 3.805 8.689 1.6040 1.1754 -2.6599 142LEU HD22 6947 4.795 3.839 8.567 0.1769 0.3182 -1.0710 142LEU HD23 6948 4.800 3.937 8.726 1.6615 2.4954 0.9358 142LEU C 6949 5.059 4.112 8.278 0.1571 -0.3683 0.4628 142LEU O 6950 5.175 4.097 8.295 -0.3820 -0.3100 -0.3286 143ARG N 6951 5.005 4.060 8.164 0.5462 -0.0544 -0.8719 143ARG HN 6952 4.911 4.079 8.138 0.2878 0.6612 0.5080 143ARG CA 6953 5.069 3.960 8.077 0.1331 0.6292 0.2063 143ARG HA 6954 5.157 3.923 8.128 0.3086 1.1406 0.2761 143ARG CB 6955 4.973 3.833 8.066 -0.5765 -0.0660 0.1677 143ARG HB1 6956 5.031 3.757 8.011 0.1819 1.0552 -0.6115 143ARG HB2 6957 4.876 3.860 8.019 -1.1049 1.6905 2.1037 143ARG CG 6958 4.945 3.756 8.200 -0.8932 -0.0199 -0.5901 143ARG HG1 6959 4.882 3.667 8.182 -1.4405 -0.1852 1.7572 143ARG HG2 6960 4.890 3.830 8.262 -0.4775 -0.7376 0.6923 143ARG CD 6961 5.067 3.712 8.288 0.4881 0.7144 0.1416 143ARG HD1 6962 5.142 3.791 8.309 -1.1352 2.1976 0.5637 143ARG HD2 6963 5.121 3.629 8.238 -0.4425 0.0983 0.1235 143ARG NE 6964 5.008 3.656 8.421 0.1088 0.0444 0.0393 143ARG HE 6965 4.910 3.639 8.436 0.4904 -1.4792 0.9500 143ARG CZ 6966 5.085 3.623 8.521 -0.1190 -0.3826 -0.1743 143ARG NH1 6967 5.215 3.646 8.529 0.4952 0.1828 0.3979 143ARG HH11 6968 5.259 3.699 8.457 0.9346 -0.8357 -0.0972 143ARG HH12 6969 5.270 3.594 8.595 2.1031 2.0862 0.6419 143ARG NH2 6970 5.027 3.566 8.626 0.1038 -0.6949 -0.1840 143ARG HH21 6971 4.927 3.562 8.624 0.1352 -3.4083 -0.2043 143ARG HH22 6972 5.079 3.564 8.711 0.6384 0.0476 -0.4890 143ARG C 6973 5.112 4.008 7.945 -0.2875 0.6659 0.7442 143ARG O 6974 5.205 3.951 7.888 0.4184 -0.4071 0.0821 144VAL N 6975 5.050 4.111 7.886 0.0796 -0.2961 -0.1159 144VAL HN 6976 4.975 4.151 7.937 2.1550 0.6083 2.4967 144VAL CA 6977 5.086 4.178 7.759 -0.1548 -0.7536 0.0749 144VAL HA 6978 5.180 4.129 7.735 0.6723 0.2510 1.1283 144VAL CB 6979 4.997 4.137 7.643 0.8574 0.0564 -0.5110 144VAL HB 6980 4.894 4.174 7.662 1.0452 0.3224 0.0153 144VAL CG1 6981 5.027 4.194 7.503 0.4979 -0.3763 0.3060 144VAL HG11 6982 5.126 4.162 7.465 0.9578 1.8857 -0.5504 144VAL HG12 6983 5.034 4.305 7.500 0.5649 -0.4053 -1.2477 144VAL HG13 6984 4.945 4.158 7.438 0.0695 -1.1409 1.2338 144VAL CG2 6985 5.004 3.984 7.637 0.7878 0.4652 0.1305 144VAL HG21 6986 4.971 3.927 7.727 3.0008 0.8493 1.2559 144VAL HG22 6987 5.112 3.968 7.618 1.9694 3.6027 3.0429 144VAL HG23 6988 4.943 3.953 7.550 2.0752 -1.4971 -0.1444 144VAL C 6989 5.114 4.329 7.758 -0.3367 -0.6732 0.6312 144VAL O 6990 5.030 4.412 7.793 -1.0280 -0.8890 -0.5656 145SER N 6991 5.239 4.362 7.711 0.4449 -1.3596 -0.3702 145SER HN 6992 5.307 4.291 7.691 -0.5101 -2.8698 1.4442 145SER CA 6993 5.269 4.500 7.672 -0.0778 0.4921 -0.5378 145SER HA 6994 5.225 4.563 7.748 -3.1019 -1.9714 -0.0389 145SER CB 6995 5.423 4.524 7.652 -0.0986 0.4471 0.2901 145SER HB1 6996 5.455 4.429 7.603 1.4754 -0.7467 3.3523 145SER HB2 6997 5.475 4.523 7.750 -0.4336 2.0556 0.5056 145SER OG 6998 5.473 4.632 7.570 0.3280 -0.0261 0.0076 145SER HG1 6999 5.462 4.708 7.627 0.0377 -1.4238 1.8929 145SER C 7000 5.189 4.539 7.549 0.0539 0.0417 0.5365 145SER O 7001 5.181 4.469 7.447 0.3384 -0.3342 0.2061 146GLY N 7002 5.132 4.660 7.567 0.0144 -0.4453 0.3476 146GLY HN 7003 5.115 4.695 7.659 -2.8590 0.3572 -0.3797 146GLY CA 7004 5.063 4.739 7.460 -0.2107 -0.2583 -0.2402 146GLY HA1 7005 5.040 4.838 7.496 -0.4735 -0.3511 -0.1524 146GLY HA2 7006 4.990 4.672 7.419 1.4477 -1.6861 -1.0161 146GLY C 7007 5.155 4.767 7.338 -0.5727 -0.0469 -0.1120 146GLY O 7008 5.120 4.745 7.224 0.1983 0.6100 0.2808 147ALA N 7009 5.274 4.819 7.374 0.9276 -0.0041 -0.3096 147ALA HN 7010 5.285 4.843 7.470 -0.7134 -2.0773 0.4620 147ALA CA 7011 5.390 4.833 7.287 -0.3034 0.0085 0.3851 147ALA HA 7012 5.366 4.915 7.222 -0.7449 0.2944 0.9008 147ALA CB 7013 5.516 4.877 7.368 0.2582 -0.8008 -0.1993 147ALA HB1 7014 5.494 4.963 7.434 -1.2805 -1.0200 -0.3940 147ALA HB2 7015 5.593 4.914 7.296 -0.7756 -2.3218 -2.1833 147ALA HB3 7016 5.562 4.794 7.425 0.1672 0.7589 2.3208 147ALA C 7017 5.429 4.710 7.192 0.2929 -0.4372 -0.0845 147ALA O 7018 5.432 4.706 7.069 0.1883 -0.0123 0.0331 148VAL N 7019 5.449 4.602 7.258 -0.0934 0.4232 -0.2359 148VAL HN 7020 5.439 4.607 7.357 0.0099 1.8207 -0.2807 148VAL CA 7021 5.482 4.468 7.191 -0.6181 -0.4193 -0.2021 148VAL HA 7022 5.567 4.474 7.124 -0.0124 -0.2972 0.5543 148VAL CB 7023 5.523 4.364 7.301 0.1990 -0.3011 -0.0216 148VAL HB 7024 5.441 4.379 7.375 0.2334 0.9894 -0.2239 148VAL CG1 7025 5.515 4.216 7.255 0.2781 -0.5376 -0.2311 148VAL HG11 7026 5.561 4.161 7.340 1.2699 0.3515 -0.1791 148VAL HG12 7027 5.585 4.205 7.170 -1.8551 -1.6060 -1.9376 148VAL HG13 7028 5.417 4.178 7.217 -0.0169 0.2496 -0.2747 148VAL CG2 7029 5.664 4.396 7.349 0.5338 0.6667 0.0596 148VAL HG21 7030 5.693 4.315 7.419 1.8357 0.7755 -0.3288 148VAL HG22 7031 5.665 4.489 7.411 -3.1228 0.3923 0.7515 148VAL HG23 7032 5.732 4.391 7.261 1.7513 0.3623 0.9856 148VAL C 7033 5.376 4.409 7.106 0.0327 -0.0429 -0.0069 148VAL O 7034 5.399 4.374 6.989 0.0751 0.0234 -0.1588 149ALA N 7035 5.258 4.391 7.156 0.2229 0.0804 -0.0039 149ALA HN 7036 5.239 4.413 7.251 3.5020 -2.2839 1.3584 149ALA CA 7037 5.143 4.355 7.065 -0.1952 -0.3813 -0.6505 149ALA HA 7038 5.182 4.268 7.013 0.3503 -0.7340 0.3172 149ALA CB 7039 5.016 4.326 7.152 0.8820 0.0316 -0.5361 149ALA HB1 7040 5.031 4.257 7.238 -0.7774 -1.1283 -1.1295 149ALA HB2 7041 4.930 4.297 7.089 -0.5253 0.3973 1.1590 149ALA HB3 7042 4.982 4.421 7.198 1.2171 -0.6250 1.1233 149ALA C 7043 5.104 4.453 6.954 0.4961 0.0830 0.4066 149ALA O 7044 5.082 4.413 6.840 0.1140 0.4474 -0.4228 150THR N 7045 5.107 4.583 6.978 -0.4261 -0.8309 -0.4578 150THR HN 7046 5.122 4.613 7.072 -0.9088 0.7503 -0.8660 150THR CA 7047 5.090 4.686 6.871 0.2339 0.0128 -0.4684 150THR HA 7048 4.996 4.662 6.823 0.0068 -0.5348 0.2429 150THR CB 7049 5.054 4.824 6.935 0.1977 0.2952 0.1918 150THR HB 7050 5.147 4.869 6.974 1.9641 -1.5761 -1.6058 150THR OG1 7051 4.959 4.820 7.039 -0.3520 0.0628 -0.5410 150THR HG1 7052 4.998 4.796 7.123 -0.9702 3.5972 0.9372 150THR CG2 7053 4.987 4.895 6.808 -0.3535 -0.4820 -0.1057 150THR HG21 7054 4.977 5.004 6.827 0.5269 -0.5330 0.7154 150THR HG22 7055 4.887 4.850 6.789 -1.0516 1.4710 -1.3773 150THR HG23 7056 5.061 4.887 6.725 1.9612 0.2240 1.7673 150THR C 7057 5.203 4.678 6.770 0.0307 -0.0394 0.7485 150THR O 7058 5.179 4.676 6.651 0.1843 0.1159 0.3195 151ALA N 7059 5.326 4.656 6.814 -0.7738 0.3697 0.1409 151ALA HN 7060 5.362 4.659 6.907 1.7437 0.6512 -0.7471 151ALA CA 7061 5.433 4.618 6.720 -0.3726 0.0085 -1.2098 151ALA HA 7062 5.450 4.697 6.648 -0.6095 0.6106 -0.6229 151ALA CB 7063 5.567 4.594 6.784 0.2985 0.0403 0.6935 151ALA HB1 7064 5.606 4.686 6.833 -0.5449 0.5383 0.4493 151ALA HB2 7065 5.643 4.556 6.713 -1.6742 -1.7424 -0.5774 151ALA HB3 7066 5.560 4.512 6.858 -1.8314 0.3498 0.8946 151ALA C 7067 5.408 4.495 6.630 -0.0974 0.2678 0.4530 151ALA O 7068 5.449 4.496 6.516 0.0428 -0.0859 0.7371 152VAL N 7069 5.338 4.390 6.685 0.0730 0.1723 0.0958 152VAL HN 7070 5.294 4.394 6.775 0.1370 0.8090 0.1010 152VAL CA 7071 5.311 4.269 6.601 -0.3671 0.5341 0.0438 152VAL HA 7072 5.403 4.236 6.554 -2.0574 -0.3927 -2.9363 152VAL CB 7073 5.257 4.150 6.690 -0.3137 0.7073 0.9821 152VAL HB 7074 5.163 4.182 6.740 -0.6232 0.4785 0.5468 152VAL CG1 7075 5.218 4.032 6.592 -0.3802 -1.1033 0.3848 152VAL HG11 7076 5.294 4.028 6.511 0.1890 -1.0365 0.9020 152VAL HG12 7077 5.126 4.053 6.534 0.4099 -0.3311 -0.6252 152VAL HG13 7078 5.212 3.928 6.632 0.6731 -1.0148 0.8282 152VAL CG2 7079 5.364 4.092 6.797 0.3339 -0.7709 0.3870 152VAL HG21 7080 5.469 4.097 6.760 0.5666 0.0846 1.1270 152VAL HG22 7081 5.354 3.982 6.810 -0.0626 -1.2522 -3.1080 152VAL HG23 7082 5.347 4.145 6.893 0.7436 -0.5214 0.3269 152VAL C 7083 5.219 4.301 6.490 0.5971 -0.2957 -0.5708 152VAL O 7084 5.234 4.263 6.375 0.5755 0.5530 -0.0518 153LEU N 7085 5.120 4.392 6.516 0.1368 0.3728 0.0030 153LEU HN 7086 5.105 4.434 6.605 1.5152 0.2960 0.2977 153LEU CA 7087 5.024 4.443 6.416 0.7251 -0.0697 -0.0798 153LEU HA 7088 4.983 4.356 6.366 -2.8093 0.6069 1.3421 153LEU CB 7089 4.917 4.533 6.494 -0.9510 0.3765 0.1544 153LEU HB1 7090 4.840 4.571 6.425 -1.5433 -2.4701 -0.9073 153LEU HB2 7091 4.981 4.616 6.532 2.7495 -1.3729 -1.7313 153LEU CG 7092 4.844 4.448 6.601 -0.1566 -0.0499 -0.4209 153LEU HG 7093 4.918 4.425 6.681 -0.3954 0.5792 -0.0094 153LEU CD1 7094 4.734 4.538 6.663 0.4779 -0.5218 0.1624 153LEU HD11 7095 4.703 4.515 6.767 1.8986 1.5230 1.1140 153LEU HD12 7096 4.651 4.558 6.592 0.4787 0.5867 0.4443 153LEU HD13 7097 4.784 4.637 6.678 2.1050 -1.2780 -0.1045 153LEU CD2 7098 4.780 4.317 6.553 0.1801 -0.0758 0.3433 153LEU HD21 7099 4.868 4.250 6.541 2.0667 2.6537 -2.9381 153LEU HD22 7100 4.730 4.331 6.454 -0.2464 -2.1144 0.2214 153LEU HD23 7101 4.710 4.281 6.631 -0.1373 0.2722 0.2244 153LEU C 7102 5.088 4.525 6.301 -0.5589 -0.1757 -0.7614 153LEU O 7103 5.046 4.521 6.185 -0.5717 -0.2681 0.0326 154TRP N 7104 5.189 4.606 6.332 0.6932 -0.7443 -0.4430 154TRP HN 7105 5.203 4.611 6.431 -1.1404 -1.3913 -0.1024 154TRP CA 7106 5.272 4.677 6.236 0.2769 0.2280 0.7314 154TRP HA 7107 5.207 4.732 6.171 1.2930 0.5111 -0.0738 154TRP CB 7108 5.360 4.779 6.305 0.3249 -0.6703 -1.0334 154TRP HB1 7109 5.448 4.815 6.248 0.3211 2.3786 0.6823 154TRP HB2 7110 5.409 4.735 6.394 2.0852 2.5590 -0.2665 154TRP CG 7111 5.291 4.909 6.336 -0.4395 -0.9852 -0.2328 154TRP CD1 7112 5.259 4.960 6.461 -0.6556 0.8257 -0.2495 154TRP HD1 7113 5.248 4.901 6.551 1.4127 0.7178 -0.0150 154TRP NE1 7114 5.208 5.092 6.442 0.1463 -0.2047 0.4193 154TRP HE1 7115 5.173 5.153 6.510 1.7161 0.0077 1.0770 154TRP CE2 7116 5.233 5.129 6.315 -0.0713 0.8268 0.2903 154TRP CD2 7117 5.289 5.024 6.244 0.9392 0.7844 0.2415 154TRP CE3 7118 5.326 5.037 6.104 0.2983 -0.1970 -0.5316 154TRP HE3 7119 5.378 4.954 6.058 2.7559 -0.6616 2.7493 154TRP CZ3 7120 5.280 5.153 6.038 0.4200 -0.6805 0.3874 154TRP HZ3 7121 5.286 5.171 5.931 -1.7490 0.1885 0.3521 154TRP CZ2 7122 5.193 5.248 6.247 0.0327 -0.1464 0.0053 154TRP HZ2 7123 5.133 5.320 6.299 -0.2811 -0.1385 -0.3608 154TRP CH2 7124 5.215 5.259 6.108 0.8649 0.1056 0.2025 154TRP HH2 7125 5.175 5.348 6.060 2.5246 1.1849 0.7143 154TRP C 7126 5.356 4.589 6.143 -0.4558 -0.5488 0.6648 154TRP O 7127 5.354 4.621 6.024 0.3617 -0.7479 0.0254 155VAL N 7128 5.419 4.482 6.194 0.3016 -0.2199 0.0635 155VAL HN 7129 5.421 4.452 6.290 0.7911 0.8832 0.4141 155VAL CA 7130 5.472 4.384 6.102 -0.2043 0.9675 0.5053 155VAL HA 7131 5.533 4.435 6.029 0.7688 -1.8413 -0.8098 155VAL CB 7132 5.566 4.288 6.179 -0.0203 0.3707 0.6098 155VAL HB 7133 5.517 4.224 6.256 1.5736 -0.6071 0.8494 155VAL CG1 7134 5.637 4.191 6.076 -0.4540 0.3355 0.5106 155VAL HG11 7135 5.570 4.107 6.048 -2.9465 2.2885 0.2946 155VAL HG12 7136 5.736 4.156 6.114 -0.6938 -0.4108 0.4627 155VAL HG13 7137 5.649 4.260 5.990 -2.3203 2.5831 1.9478 155VAL CG2 7138 5.673 4.372 6.257 0.4664 0.2799 0.5530 155VAL HG21 7139 5.639 4.461 6.313 0.9512 -0.3059 1.8350 155VAL HG22 7140 5.742 4.424 6.187 0.8923 -0.8477 0.1089 155VAL HG23 7141 5.731 4.314 6.332 0.3985 2.2420 2.2121 155VAL C 7142 5.370 4.308 6.017 -0.9169 -0.6937 -0.5590 155VAL O 7143 5.388 4.290 5.899 0.0888 -0.4959 -0.2219 156LEU N 7144 5.257 4.270 6.082 -0.0301 0.0052 0.3205 156LEU HN 7145 5.239 4.304 6.174 -0.0786 3.6165 -0.8586 156LEU CA 7146 5.137 4.206 6.017 0.2959 -0.4915 0.1997 156LEU HA 7147 5.181 4.119 5.971 -1.1300 0.1704 -2.6558 156LEU CB 7148 5.015 4.178 6.111 0.3148 -0.1422 -0.4092 156LEU HB1 7149 4.971 4.273 6.147 -0.1448 -0.2840 -0.5989 156LEU HB2 7150 5.047 4.126 6.204 1.8601 1.9771 0.3369 156LEU CG 7151 4.891 4.115 6.049 -0.0617 -0.5813 0.5983 156LEU HG 7152 4.860 4.187 5.969 0.7690 0.2196 0.9777 156LEU CD1 7153 4.924 3.986 5.970 0.3285 0.4250 -0.0638 156LEU HD11 7154 4.838 3.968 5.901 1.5476 0.8865 -1.7755 156LEU HD12 7155 4.939 3.891 6.024 1.1826 0.3113 -0.4862 156LEU HD13 7156 5.015 3.995 5.907 0.4466 -0.1733 0.0155 156LEU CD2 7157 4.775 4.096 6.147 0.3786 -0.2094 0.1434 156LEU HD21 7158 4.681 4.077 6.091 0.8414 1.8589 -1.4442 156LEU HD22 7159 4.756 4.184 6.212 -0.7253 0.5975 -1.2142 156LEU HD23 7160 4.803 4.014 6.217 -1.4934 -0.2559 0.8967 156LEU C 7161 5.099 4.290 5.898 0.5293 -0.1231 0.2933 156LEU O 7162 5.074 4.247 5.786 0.6514 -0.4437 0.3136 157ALA N 7163 5.080 4.418 5.921 0.9599 0.0327 -0.1249 157ALA HN 7164 5.085 4.452 6.015 0.0227 2.6376 -0.9476 157ALA CA 7165 5.025 4.513 5.830 -0.2663 0.0080 0.3683 157ALA HA 7166 4.933 4.473 5.788 -0.5491 0.6256 0.3803 157ALA CB 7167 4.990 4.654 5.897 0.3105 -0.3521 -0.0832 157ALA HB1 7168 5.075 4.702 5.950 -1.0253 -0.8484 2.6753 157ALA HB2 7169 4.905 4.642 5.968 0.8395 1.9067 1.0248 157ALA HB3 7170 4.948 4.714 5.814 -0.1781 -2.2382 -1.2565 157ALA C 7171 5.127 4.523 5.713 0.4218 -0.0548 0.1371 157ALA O 7172 5.082 4.522 5.604 -0.3133 0.0694 -0.3885 158ALA N 7173 5.259 4.527 5.745 0.0494 0.2061 -0.2660 158ALA HN 7174 5.296 4.519 5.837 1.1199 -1.3355 -0.7821 158ALA CA 7175 5.364 4.528 5.638 0.2709 0.0940 0.4466 158ALA HA 7176 5.349 4.613 5.573 -0.0223 -1.8401 -2.1977 158ALA CB 7177 5.503 4.541 5.699 -0.4540 -0.4160 0.2492 158ALA HB1 7178 5.513 4.635 5.757 -3.3791 -0.2911 0.6771 158ALA HB2 7179 5.579 4.552 5.619 -0.5028 -0.6450 0.1717 158ALA HB3 7180 5.529 4.457 5.767 -1.9064 0.0658 1.4624 158ALA C 7181 5.350 4.404 5.552 -0.2655 -0.0852 -0.0347 158ALA O 7182 5.326 4.411 5.432 -0.7799 -0.8639 0.6184 159LEU N 7183 5.338 4.284 5.614 -0.3775 -0.3353 0.6952 159LEU HN 7184 5.343 4.281 5.713 0.3482 -1.6080 0.6337 159LEU CA 7185 5.322 4.158 5.544 -0.1541 -0.2021 -0.2115 159LEU HA 7186 5.406 4.158 5.476 -2.1752 -1.8592 -2.8828 159LEU CB 7187 5.343 4.033 5.634 0.1513 -0.1449 -0.8816 159LEU HB1 7188 5.300 3.946 5.580 0.3126 -1.2738 0.7433 159LEU HB2 7189 5.280 4.038 5.725 -2.0628 1.9658 -2.4085 159LEU CG 7190 5.491 4.005 5.666 -0.5424 -0.4368 -0.1513 159LEU HG 7191 5.533 4.098 5.711 0.5218 -0.0361 -1.8753 159LEU CD1 7192 5.515 3.888 5.761 0.7293 -0.4416 0.1636 159LEU HD11 7193 5.472 3.794 5.721 -0.7266 1.0639 -2.0530 159LEU HD12 7194 5.477 3.915 5.862 -0.8853 0.6168 -0.6945 159LEU HD13 7195 5.626 3.882 5.764 0.8165 1.0877 1.6429 159LEU CD2 7196 5.577 3.996 5.540 0.0677 0.4547 0.2633 159LEU HD21 7197 5.679 3.962 5.570 0.6489 2.6201 0.9416 159LEU HD22 7198 5.593 4.099 5.501 -3.1483 0.3971 -1.5252 159LEU HD23 7199 5.537 3.925 5.464 -1.0145 -1.2669 2.3401 159LEU C 7200 5.201 4.144 5.457 0.8410 -0.3195 0.4294 159LEU O 7201 5.199 4.103 5.340 -0.1601 0.1552 -0.0955 160LEU N 7202 5.085 4.184 5.507 0.1870 0.4163 -0.2905 160LEU HN 7203 5.075 4.209 5.603 -1.2238 0.5647 -0.4498 160LEU CA 7204 4.961 4.185 5.422 -0.5607 0.2050 0.6754 160LEU HA 7205 4.940 4.087 5.381 -0.0981 -0.1485 1.2739 160LEU CB 7206 4.846 4.235 5.516 -0.5234 -0.4691 -0.8599 160LEU HB1 7207 4.751 4.259 5.463 -0.5808 -0.4891 -0.7668 160LEU HB2 7208 4.875 4.333 5.560 -3.2904 2.0194 -4.0397 160LEU CG 7209 4.799 4.129 5.621 0.7718 0.1431 -0.1848 160LEU HG 7210 4.890 4.098 5.676 -0.4568 -1.2707 1.1657 160LEU CD1 7211 4.705 4.205 5.715 -0.0400 -0.2161 0.3968 160LEU HD11 7212 4.760 4.284 5.770 -0.2676 1.0633 -1.1380 160LEU HD12 7213 4.665 4.127 5.783 2.7741 -2.8380 -0.7322 160LEU HD13 7214 4.620 4.257 5.665 -0.2757 -1.0407 -0.0873 160LEU CD2 7215 4.735 4.007 5.553 0.3225 0.3064 -0.0459 160LEU HD21 7216 4.632 4.039 5.526 0.6989 3.9770 2.1651 160LEU HD22 7217 4.722 3.938 5.639 0.7427 0.3150 0.0291 160LEU HD23 7218 4.797 3.960 5.473 -1.9024 -1.6996 -0.6935 160LEU C 7219 4.959 4.284 5.302 -0.8082 0.1312 -0.5318 160LEU O 7220 4.898 4.259 5.202 -0.3294 0.0780 0.4833 161ALA N 7221 5.036 4.394 5.311 0.1378 0.0993 0.1913 161ALA HN 7222 5.074 4.411 5.402 -1.5527 -1.7563 1.3356 161ALA CA 7223 5.042 4.491 5.207 -0.0208 0.8700 0.2656 161ALA HA 7224 4.952 4.485 5.147 0.4158 1.0285 -0.4140 161ALA CB 7225 5.037 4.618 5.292 0.5625 0.0178 -0.1205 161ALA HB1 7226 4.962 4.620 5.374 -0.2954 1.0021 -0.8966 161ALA HB2 7227 5.009 4.691 5.213 0.5682 -0.4544 -0.5693 161ALA HB3 7228 5.138 4.648 5.325 0.5998 -1.0479 0.8103 161ALA C 7229 5.167 4.475 5.109 -0.3969 0.9960 0.2025 161ALA O 7230 5.191 4.552 5.017 -0.4277 0.0094 -0.2997 162MET N 7231 5.238 4.368 5.138 0.1545 -0.5030 0.8174 162MET HN 7232 5.224 4.320 5.224 -0.9120 0.5824 1.2964 162MET CA 7233 5.351 4.331 5.056 0.7585 -0.1217 0.4965 162MET HA 7234 5.409 4.422 5.048 0.0091 0.4970 1.7677 162MET CB 7235 5.454 4.232 5.115 0.1552 0.6626 0.5633 162MET HB1 7236 5.524 4.188 5.041 -0.5566 -0.5452 0.5723 162MET HB2 7237 5.393 4.150 5.160 -0.2058 0.4259 -0.3387 162MET CG 7238 5.537 4.298 5.233 0.3956 0.0944 -0.5622 162MET HG1 7239 5.490 4.278 5.331 1.5195 -0.8472 -0.1973 162MET HG2 7240 5.533 4.409 5.223 -1.5452 0.4261 2.5745 162MET SD 7241 5.706 4.236 5.257 -0.5444 0.0880 -0.1821 162MET CE 7242 5.761 4.354 5.388 0.0248 -0.3264 0.6011 162MET HE1 7243 5.692 4.362 5.475 -2.6889 0.1786 -1.4903 162MET HE2 7244 5.766 4.449 5.332 -3.2866 -1.0025 -1.0585 162MET HE3 7245 5.863 4.335 5.430 0.3630 -0.4227 -0.2517 162MET C 7246 5.319 4.296 4.907 0.2700 -0.0120 0.1689 162MET O 7247 5.402 4.339 4.828 -0.1552 0.1320 -0.1241 163PRO N 7248 5.208 4.229 4.865 -0.3000 0.9952 0.1809 163PRO CD 7249 5.094 4.186 4.944 0.3174 -0.3173 -0.3599 163PRO HD1 7250 5.045 4.276 4.986 1.7164 0.5707 -0.5636 163PRO HD2 7251 5.135 4.111 5.015 -0.8641 0.3317 1.0527 163PRO CA 7252 5.196 4.187 4.732 -0.2593 -0.6225 -0.3913 163PRO HA 7253 5.295 4.156 4.702 0.0523 -0.7577 0.7536 163PRO CB 7254 5.084 4.083 4.743 -0.4174 0.4573 -0.4533 163PRO HB1 7255 5.138 3.995 4.783 -1.1406 -0.6130 -1.7750 163PRO HB2 7256 5.043 4.038 4.651 -0.0911 -0.7295 -0.0327 163PRO CG 7257 4.991 4.133 4.844 -0.6179 -0.5814 -0.0668 163PRO HG1 7258 4.920 4.210 4.808 -0.8942 -0.4749 0.6756 163PRO HG2 7259 4.922 4.060 4.892 -1.5696 -0.6541 -1.4943 163PRO C 7260 5.163 4.304 4.645 0.3831 0.2081 0.3250 163PRO O 7261 5.182 4.290 4.527 -0.1287 0.4847 -0.1241 164VAL N 7262 5.114 4.414 4.706 -0.0403 0.1069 0.8914 164VAL HN 7263 5.097 4.407 4.803 -1.1369 -1.5560 0.6173 164VAL CA 7264 5.063 4.527 4.626 -0.5675 -0.4533 -0.0381 164VAL HA 7265 4.993 4.484 4.556 0.4147 0.3291 -1.5443 164VAL CB 7266 5.013 4.623 4.722 0.8222 -0.9504 -0.0033 164VAL HB 7267 5.081 4.636 4.810 -2.1265 3.4536 1.9635 164VAL CG1 7268 4.996 4.770 4.660 -0.4036 -0.0878 -0.6616 164VAL HG11 7269 4.924 4.779 4.576 -1.2008 3.0351 0.2135 164VAL HG12 7270 5.091 4.821 4.635 -0.6632 1.9713 2.0575 164VAL HG13 7271 4.959 4.837 4.741 0.5289 1.6454 -1.6380 164VAL CG2 7272 4.883 4.569 4.780 -0.7923 0.0886 0.1801 164VAL HG21 7273 4.854 4.624 4.872 1.0630 -0.3091 1.0392 164VAL HG22 7274 4.882 4.461 4.803 -0.9428 -0.0636 -0.4978 164VAL HG23 7275 4.795 4.579 4.712 -0.5944 -0.2289 -0.1219 164VAL C 7276 5.171 4.591 4.534 -0.2493 0.6752 -1.0689 164VAL O 7277 5.140 4.627 4.423 0.3681 0.2962 0.4828 165MET N 7278 5.303 4.596 4.578 0.5496 0.4048 0.4298 165MET HN 7279 5.339 4.548 4.658 3.2788 -2.1398 -2.0484 165MET CA 7280 5.409 4.652 4.503 -0.0489 -0.6456 -0.6776 165MET HA 7281 5.382 4.747 4.457 3.7995 1.9292 1.7998 165MET CB 7282 5.513 4.714 4.602 -0.7399 0.7010 -0.3470 165MET HB1 7283 5.480 4.817 4.630 0.9929 1.2886 -0.3313 165MET HB2 7284 5.613 4.724 4.556 0.7135 0.4857 2.5255 165MET CG 7285 5.536 4.630 4.734 -0.8304 0.1995 -0.8367 165MET HG1 7286 5.549 4.523 4.706 0.5794 0.1231 0.0038 165MET HG2 7287 5.450 4.632 4.804 0.3619 0.4890 0.6730 165MET SD 7288 5.683 4.700 4.827 0.3976 0.1434 -0.0601 165MET CE 7289 5.692 4.563 4.949 -0.3049 -0.2838 -0.8665 165MET HE1 7290 5.799 4.533 4.954 0.5107 2.3074 -1.1698 165MET HE2 7291 5.656 4.466 4.909 1.2308 -0.8886 -0.8280 165MET HE3 7292 5.657 4.593 5.050 0.7790 -0.9708 -0.2610 165MET C 7293 5.467 4.568 4.394 0.1738 0.2306 0.0300 165MET O 7294 5.530 4.620 4.301 -0.1728 0.1392 0.3254 166VAL N 7295 5.435 4.438 4.394 0.2300 0.3534 -0.8353 166VAL HN 7296 5.374 4.398 4.462 1.8132 -0.7549 0.0113 166VAL CA 7297 5.470 4.354 4.280 -0.4303 0.1529 -0.3334 166VAL HA 7298 5.561 4.381 4.229 0.4494 -1.4569 0.2993 166VAL CB 7299 5.508 4.215 4.326 -0.7969 -0.4272 -0.2057 166VAL HB 7300 5.414 4.175 4.369 -0.7581 -1.5402 -1.0959 166VAL CG1 7301 5.545 4.121 4.206 -0.0645 0.4670 0.3804 166VAL HG11 7302 5.453 4.096 4.150 0.1510 1.0206 -0.2371 166VAL HG12 7303 5.581 4.022 4.242 0.1582 0.5911 0.5018 166VAL HG13 7304 5.620 4.163 4.135 -1.0322 -1.6290 -2.0216 166VAL CG2 7305 5.614 4.229 4.439 0.5667 0.4936 0.7593 166VAL HG21 7306 5.584 4.294 4.524 0.7392 -1.5130 2.4274 166VAL HG22 7307 5.711 4.267 4.401 0.4426 -0.7823 -0.9226 166VAL HG23 7308 5.633 4.127 4.478 1.3955 1.5852 3.4528 166VAL C 7309 5.364 4.354 4.177 -0.4803 -0.0686 -0.9458 166VAL O 7310 5.398 4.364 4.058 0.4274 0.1787 -0.6337 167LEU N 7311 5.237 4.372 4.224 -0.0397 0.3907 0.0908 167LEU HN 7312 5.217 4.346 4.318 -0.4118 -0.4656 -0.2115 167LEU CA 7313 5.122 4.400 4.143 -0.1596 0.1531 -0.4698 167LEU HA 7314 5.107 4.321 4.071 0.7528 -1.4202 0.9923 167LEU CB 7315 4.991 4.376 4.227 -0.9283 0.9472 -0.2102 167LEU HB1 7316 4.899 4.408 4.174 -1.5528 -2.7531 -1.7158 167LEU HB2 7317 4.993 4.447 4.311 -0.7699 0.9093 -0.1821 167LEU CG 7318 4.957 4.230 4.262 0.0682 -0.5113 0.1635 167LEU HG 7319 5.050 4.179 4.295 -0.8633 -0.8532 2.4524 167LEU CD1 7320 4.864 4.231 4.376 0.2523 0.2716 0.6138 167LEU HD11 7321 4.853 4.128 4.415 0.5631 -1.8177 -4.1243 167LEU HD12 7322 4.765 4.269 4.342 0.7494 0.8564 -0.2204 167LEU HD13 7323 4.909 4.295 4.454 -0.7397 -0.7129 2.0445 167LEU CD2 7324 4.906 4.164 4.134 0.8388 0.2620 -0.1025 167LEU HD21 7325 4.863 4.064 4.154 0.9707 0.1600 -0.3251 167LEU HD22 7326 4.990 4.142 4.064 0.8254 -0.7665 0.1855 167LEU HD23 7327 4.835 4.230 4.081 -1.2918 -0.6539 1.4689 167LEU C 7328 5.128 4.532 4.073 -0.2470 0.2575 -0.3586 167LEU O 7329 5.116 4.536 3.951 -0.1308 0.0565 0.6921 168ARG N 7330 5.152 4.647 4.144 0.1751 -0.4962 -0.1203 168ARG HN 7331 5.171 4.641 4.241 3.0237 -1.7471 -0.6649 168ARG CA 7332 5.148 4.787 4.086 -0.1193 -0.3163 0.7053 168ARG HA 7333 5.057 4.792 4.029 0.9434 -0.2991 -1.0639 168ARG CB 7334 5.148 4.893 4.198 -0.5624 -0.2750 -0.0916 168ARG HB1 7335 5.198 4.989 4.173 3.9777 -2.7213 -1.5381 168ARG HB2 7336 5.204 4.861 4.288 -3.7283 -1.1321 1.7593 168ARG CG 7337 5.005 4.921 4.247 0.0522 0.3599 -0.5166 168ARG HG1 7338 5.004 4.936 4.357 -0.1021 2.0748 -0.7136 168ARG HG2 7339 4.946 4.827 4.244 1.1613 -0.4570 1.5521 168ARG CD 7340 4.937 5.042 4.178 -0.5922 -0.5985 0.9179 168ARG HD1 7341 4.966 5.037 4.071 -0.7286 1.1904 0.7678 168ARG HD2 7342 4.956 5.146 4.211 -0.6895 -0.3549 0.2251 168ARG NE 7343 4.794 5.026 4.210 0.5671 0.3601 0.0879 168ARG HE 7344 4.723 4.999 4.144 -0.3152 2.5409 0.0590 168ARG CZ 7345 4.724 5.052 4.318 -0.0987 -0.8464 -0.0029 168ARG NH1 7346 4.789 5.105 4.424 -0.1352 0.0730 -0.4014 168ARG HH11 7347 4.742 5.144 4.503 0.9446 1.6402 -0.4945 168ARG HH12 7348 4.881 5.136 4.401 0.3986 -1.8974 -1.1841 168ARG NH2 7349 4.598 5.025 4.325 -0.0385 -0.2144 0.5090 168ARG HH21 7350 4.549 4.990 4.245 0.1213 0.7710 -0.0333 168ARG HH22 7351 4.538 5.073 4.389 -0.2537 0.0873 0.0794 168ARG C 7352 5.254 4.817 3.979 0.6199 0.4818 -0.3672 168ARG O 7353 5.372 4.794 4.011 -0.3826 0.0475 0.3301 169THR N 7354 5.212 4.868 3.861 0.0774 -0.3141 0.0476 169THR HN 7355 5.118 4.899 3.847 0.1888 1.3675 2.3442 169THR CA 7356 5.296 4.912 3.750 -0.6691 0.0093 0.1459 169THR HA 7357 5.393 4.939 3.789 -1.2696 0.9718 1.0177 169THR CB 7358 5.313 4.805 3.645 0.1362 0.2488 0.0954 169THR HB 7359 5.356 4.711 3.687 0.1573 0.9200 1.6206 169THR OG1 7360 5.396 4.840 3.540 -0.0099 0.1356 0.4872 169THR HG1 7361 5.416 4.933 3.552 -1.0466 0.5237 -0.5198 169THR CG2 7362 5.177 4.758 3.583 -0.0573 -0.2952 0.4779 169THR HG21 7363 5.101 4.833 3.550 -0.2385 -1.0106 -0.7941 169THR HG22 7364 5.126 4.704 3.666 -0.0315 -0.2692 0.5106 169THR HG23 7365 5.196 4.692 3.495 0.4480 1.0729 -0.4752 169THR C 7366 5.233 5.033 3.685 -0.0534 -0.1463 -0.4889 169THR O 7367 5.113 5.051 3.682 0.0828 -0.2301 -0.1620 170THR N 7368 5.317 5.119 3.622 0.5002 0.3183 -0.3461 170THR HN 7369 5.416 5.110 3.630 0.7539 -1.3726 -3.5451 170THR CA 7370 5.279 5.223 3.527 0.3346 -0.0559 0.9125 170THR HA 7371 5.195 5.274 3.571 -0.6132 -1.0386 0.3088 170THR CB 7372 5.373 5.332 3.493 1.0803 0.0488 0.0522 170THR HB 7373 5.358 5.384 3.396 0.1119 -1.2378 -0.5214 170THR OG1 7374 5.506 5.297 3.506 0.2809 -0.0609 -0.4647 170THR HG1 7375 5.547 5.367 3.454 -0.9358 0.8915 -0.1782 170THR CG2 7376 5.369 5.443 3.597 -0.1301 0.0870 -0.4649 170THR HG21 7377 5.456 5.512 3.587 -0.8251 0.8901 -1.0358 170THR HG22 7378 5.365 5.409 3.702 -1.1108 2.2473 0.2471 170THR HG23 7379 5.273 5.497 3.586 -0.3561 0.1716 1.6236 170THR C 7380 5.229 5.156 3.397 -0.8996 0.0061 -0.2939 170THR O 7381 5.290 5.055 3.354 0.4325 -0.2038 0.4139 171GLY N 7382 5.128 5.222 3.335 0.4152 0.5270 0.3099 171GLY HN 7383 5.074 5.284 3.391 0.7410 -0.2912 1.5723 171GLY CA 7384 5.119 5.238 3.186 0.6616 -0.0288 -0.7197 171GLY HA1 7385 5.215 5.260 3.141 2.1661 -3.5893 0.3807 171GLY HA2 7386 5.041 5.313 3.180 -0.7204 -1.3839 -0.4084 171GLY C 7387 5.068 5.116 3.109 -0.5869 0.2226 0.7301 171GLY O 7388 5.070 5.005 3.156 0.3901 -0.2320 0.2254 172ASP N 7389 5.032 5.146 2.978 -0.6565 0.2769 0.6060 172ASP HN 7390 5.023 5.239 2.944 -0.3238 -0.5737 -2.0427 172ASP CA 7391 5.037 5.042 2.873 -0.2879 -0.4848 0.0551 172ASP HA 7392 5.059 5.097 2.783 -1.6298 -1.4833 -0.9355 172ASP CB 7393 5.154 4.942 2.876 -0.4662 0.1561 0.1159 172ASP HB1 7394 5.155 4.872 2.790 0.2909 2.6041 -2.0246 172ASP HB2 7395 5.143 4.874 2.963 -3.8993 -0.9906 -1.0393 172ASP CG 7396 5.292 4.999 2.870 0.1114 -0.6068 -0.2115 172ASP OD1 7397 5.387 4.927 2.903 -0.2097 0.3575 -0.4868 172ASP OD2 7398 5.310 5.107 2.803 0.0999 -0.5337 -0.4324 172ASP C 7399 4.903 4.967 2.853 -0.6703 0.3090 -0.0863 172ASP O 7400 4.901 4.857 2.801 0.5820 -0.5808 0.1479 173LEU N 7401 4.795 5.032 2.889 0.0720 0.3811 0.0492 173LEU HN 7402 4.800 5.113 2.947 0.8742 0.2615 0.1601 173LEU CA 7403 4.660 4.987 2.862 0.0209 -1.1992 0.1228 173LEU HA 7404 4.664 4.880 2.851 -0.0011 -0.9727 -3.0869 173LEU CB 7405 4.550 5.046 2.962 -0.5023 -0.3890 -0.5664 173LEU HB1 7406 4.446 5.030 2.925 -2.3827 -0.1204 3.9414 173LEU HB2 7407 4.546 5.156 2.971 0.3745 -0.3543 -0.5612 173LEU CG 7408 4.568 4.983 3.099 -0.0366 -0.0693 0.0298 173LEU HG 7409 4.673 5.005 3.129 0.2819 -1.0423 -0.3092 173LEU CD1 7410 4.466 5.039 3.197 -0.5252 0.2032 0.7595 173LEU HD11 7411 4.366 5.002 3.166 -0.3376 0.4534 -0.1553 173LEU HD12 7412 4.452 5.146 3.172 -1.5797 -0.2809 -0.9101 173LEU HD13 7413 4.471 5.024 3.307 -1.6336 1.7802 1.0584 173LEU CD2 7414 4.552 4.834 3.103 -0.9059 0.2809 -0.5929 173LEU HD21 7415 4.555 4.792 3.206 1.1021 -0.3083 -0.8360 173LEU HD22 7416 4.622 4.783 3.033 -0.5705 -1.8875 1.2008 173LEU HD23 7417 4.450 4.806 3.070 -1.5557 -0.1647 1.5897 173LEU C 7418 4.619 5.030 2.721 -0.1757 -0.6122 -0.0753 173LEU O 7419 4.648 5.143 2.677 -0.6027 -0.7067 -0.4283 174GLU N 7420 4.569 4.938 2.642 0.2161 0.0651 0.1374 174GLU HN 7421 4.547 4.846 2.673 0.7033 -0.7337 -1.7350 174GLU CA 7422 4.529 4.969 2.504 0.3836 -0.1769 0.1598 174GLU HA 7423 4.612 4.999 2.442 -0.3202 0.6755 -0.3879 174GLU CB 7424 4.473 4.842 2.429 -0.2237 0.3712 -0.2325 174GLU HB1 7425 4.445 4.879 2.328 -1.2380 -0.3671 -0.2290 174GLU HB2 7426 4.384 4.793 2.472 -2.2481 3.2459 -0.8608 174GLU CG 7427 4.590 4.740 2.401 -0.0625 -0.3343 -0.0782 174GLU HG1 7428 4.615 4.678 2.490 -0.1338 2.3075 1.9281 174GLU HG2 7429 4.675 4.807 2.373 -0.3344 -0.3545 -0.9842 174GLU CD 7430 4.563 4.661 2.277 0.0517 -0.5176 -0.5904 174GLU OE1 7431 4.629 4.672 2.170 -0.2400 -0.0018 -0.3249 174GLU OE2 7432 4.479 4.568 2.300 0.2901 0.1312 0.1532 174GLU C 7433 4.422 5.081 2.493 -0.5993 -0.6824 -1.0494 174GLU O 7434 4.341 5.092 2.586 -0.4923 0.5569 -0.2959 175ASN N 7435 4.415 5.154 2.387 -0.3756 -0.0109 0.1835 175ASN HN 7436 4.488 5.141 2.321 -0.7304 -0.5442 -0.1131 175ASN CA 7437 4.312 5.248 2.355 0.4810 0.5990 0.4604 175ASN HA 7438 4.319 5.278 2.251 0.7241 0.9043 0.5638 175ASN CB 7439 4.170 5.179 2.348 0.1306 -0.2840 -0.6393 175ASN HB1 7440 4.090 5.251 2.320 -1.8971 -1.9678 0.5820 175ASN HB2 7441 4.144 5.139 2.449 -0.8699 1.1037 -0.3199 175ASN CG 7442 4.174 5.061 2.248 -0.3201 0.1981 -0.1110 175ASN OD1 7443 4.272 5.024 2.181 0.5181 0.2353 0.0653 175ASN ND2 7444 4.059 4.989 2.250 0.5381 -0.1554 -0.0373 175ASN HD21 7445 4.051 4.909 2.192 -0.7286 0.9976 -1.5279 175ASN HD22 7446 3.981 5.016 2.308 -2.0445 3.0076 -4.3875 175ASN C 7447 4.316 5.375 2.421 -0.4708 -0.1782 -0.1900 175ASN O 7448 4.235 5.455 2.393 0.2130 -0.1006 0.0866 176THR N 7449 4.425 5.403 2.496 -0.4103 0.5032 0.7835 176THR HN 7450 4.482 5.323 2.516 -0.4731 0.3714 0.4434 176THR CA 7451 4.450 5.528 2.570 0.9518 0.3299 -0.0656 176THR HA 7452 4.404 5.605 2.510 -1.9192 -2.4993 -1.7523 176THR CB 7453 4.405 5.537 2.716 0.4953 0.3713 -0.5968 176THR HB 7454 4.304 5.492 2.710 0.3108 0.9056 -1.6166 176THR OG1 7455 4.388 5.671 2.771 0.4124 0.3604 0.0934 176THR HG1 7456 4.338 5.651 2.850 -0.1995 0.3700 -0.2911 176THR CG2 7457 4.487 5.466 2.823 -0.0354 0.7809 -0.0137 176THR HG21 7458 4.592 5.503 2.826 -0.1492 1.2935 -1.4785 176THR HG22 7459 4.484 5.357 2.802 -0.1858 0.4735 1.4746 176THR HG23 7460 4.428 5.468 2.917 -0.7529 -2.7607 -0.2463 176THR C 7461 4.598 5.550 2.555 -0.0771 -0.9264 -0.3826 176THR O 7462 4.679 5.452 2.550 0.0767 -0.3931 -0.2269 177THR N 7463 4.645 5.680 2.547 -0.1048 -0.2773 -0.3646 177THR HN 7464 4.577 5.753 2.538 -1.8757 -1.4608 2.1476 177THR CA 7465 4.781 5.724 2.563 0.3435 -1.3916 0.9266 177THR HA 7466 4.841 5.637 2.541 2.0215 0.0612 -0.5885 177THR CB 7467 4.833 5.844 2.466 0.4095 0.8723 0.0229 177THR HB 7468 4.924 5.893 2.506 -0.3320 0.2515 2.6880 177THR OG1 7469 4.733 5.935 2.425 -0.7025 0.6811 0.3740 177THR HG1 7470 4.740 5.924 2.330 0.5831 -1.9801 0.6850 177THR CG2 7471 4.882 5.779 2.332 0.1858 -0.2924 0.0106 177THR HG21 7472 4.882 5.846 2.244 -2.7936 1.7735 1.3924 177THR HG22 7473 4.811 5.693 2.323 -0.2075 -0.1871 1.6980 177THR HG23 7474 4.989 5.750 2.331 1.2578 3.1828 -1.3511 177THR C 7475 4.819 5.762 2.702 -0.6763 0.0173 0.1846 177THR O 7476 4.932 5.794 2.733 0.3767 -0.7663 0.2484 178LYS N 7477 4.717 5.773 2.788 -0.1929 -0.3304 -0.9289 178LYS HN 7478 4.622 5.784 2.759 0.0451 1.6020 -1.0731 178LYS CA 7479 4.740 5.810 2.928 -0.1026 -0.1012 0.6140 178LYS HA 7480 4.814 5.886 2.911 1.5304 -2.0614 -2.0122 178LYS CB 7481 4.618 5.876 2.997 0.2716 0.6333 0.1798 178LYS HB1 7482 4.643 5.893 3.104 -1.1220 0.1503 0.5954 178LYS HB2 7483 4.538 5.800 2.992 0.8973 0.0309 -2.4254 178LYS CG 7484 4.566 6.005 2.937 0.0480 -0.2046 -0.1213 178LYS HG1 7485 4.540 6.000 2.830 0.9102 0.6488 -0.3842 178LYS HG2 7486 4.646 6.082 2.947 -1.1142 0.9336 0.6041 178LYS CD 7487 4.450 6.059 3.025 0.1713 0.4392 0.0248 178LYS HD1 7488 4.489 6.092 3.123 -3.0497 -1.4826 2.1337 178LYS HD2 7489 4.373 5.988 3.062 1.0708 0.0136 1.1451 178LYS CE 7490 4.371 6.170 2.951 -0.7532 -0.7725 -0.4593 178LYS HE1 7491 4.439 6.251 2.920 -0.5261 -0.7218 0.1537 178LYS HE2 7492 4.300 6.201 3.031 0.1664 -3.4309 1.5564 178LYS NZ 7493 4.294 6.131 2.830 -0.1188 -0.7733 -0.2082 178LYS HZ1 7494 4.345 6.074 2.760 1.2484 -1.2108 1.0695 178LYS HZ2 7495 4.255 6.211 2.777 -1.3072 -0.7202 0.6987 178LYS HZ3 7496 4.207 6.083 2.857 -0.9001 -0.0380 -1.3285 178LYS C 7497 4.810 5.692 3.011 0.3327 -0.6887 -0.4104 178LYS O 7498 4.777 5.573 2.986 0.1427 -0.1912 -0.4242 179VAL N 7499 4.900 5.740 3.100 -0.3459 -0.1676 -0.4682 179VAL HN 7500 4.915 5.838 3.108 -0.8740 -0.0468 -0.9116 179VAL CA 7501 4.983 5.651 3.176 -0.5704 0.0242 -0.0798 179VAL HA 7502 4.990 5.556 3.125 -0.0181 -0.6160 1.1533 179VAL CB 7503 5.119 5.700 3.207 -0.0361 0.3237 -0.9903 179VAL HB 7504 5.102 5.800 3.252 1.5684 -0.2111 0.9798 179VAL CG1 7505 5.195 5.602 3.307 0.1772 0.2074 0.1918 179VAL HG11 7506 5.298 5.640 3.325 -0.0797 0.6258 0.7957 179VAL HG12 7507 5.200 5.502 3.259 -0.8181 0.0951 0.3061 179VAL HG13 7508 5.149 5.584 3.406 -0.2261 -0.0305 -0.0351 179VAL CG2 7509 5.209 5.708 3.078 0.4930 -0.5654 0.0828 179VAL HG21 7510 5.155 5.763 2.998 -0.0434 0.3615 1.0692 179VAL HG22 7511 5.222 5.608 3.030 0.4175 -0.6466 0.2320 179VAL HG23 7512 5.313 5.745 3.092 -0.2963 1.2922 1.4381 179VAL C 7513 4.913 5.625 3.313 0.7566 -0.4042 -0.0365 179VAL O 7514 4.914 5.704 3.409 0.3543 0.0031 0.9414 180GLN N 7515 4.837 5.512 3.328 -0.6754 -0.6629 0.3297 180GLN HN 7516 4.809 5.455 3.252 1.1561 -1.9723 0.5885 180GLN CA 7517 4.795 5.478 3.464 -0.1041 0.0349 0.6591 180GLN HA 7518 4.762 5.570 3.511 0.0178 -0.5865 2.0096 180GLN CB 7519 4.666 5.385 3.468 0.5477 0.7832 -0.0624 180GLN HB1 7520 4.633 5.351 3.569 -3.2091 2.1238 -0.7045 180GLN HB2 7521 4.685 5.292 3.410 2.6032 0.9058 0.3331 180GLN CG 7522 4.533 5.442 3.410 -0.6575 0.5270 0.0333 180GLN HG1 7523 4.500 5.524 3.477 -1.4180 -0.7477 1.2662 180GLN HG2 7524 4.452 5.365 3.412 1.1701 -1.5282 -0.9082 180GLN CD 7525 4.532 5.485 3.264 0.0190 -0.3271 0.3862 180GLN OE1 7526 4.547 5.404 3.174 0.2641 0.5846 -0.5495 180GLN NE2 7527 4.519 5.615 3.229 0.0989 0.0890 -0.1140 180GLN HE21 7528 4.525 5.687 3.298 -0.9451 -1.6000 1.8579 180GLN HE22 7529 4.487 5.630 3.135 -0.2960 0.0957 0.0249 180GLN C 7530 4.896 5.416 3.559 0.1502 -0.4318 0.2324 180GLN O 7531 4.995 5.360 3.508 -0.1266 0.0907 -0.0194 181CYS N 7532 4.875 5.428 3.693 -0.6334 -0.1549 0.3163 181CYS HN 7533 4.805 5.488 3.730 0.5563 1.9166 -0.5895 181CYS CA 7534 4.954 5.349 3.797 -0.7591 -0.0506 0.6271 181CYS HA 7535 5.032 5.289 3.751 0.3091 0.2035 2.0409 181CYS CB 7536 5.014 5.453 3.898 -0.2928 0.0554 0.0556 181CYS HB1 7537 4.939 5.531 3.922 -2.1329 -1.4631 -0.4681 181CYS HB2 7538 5.088 5.517 3.846 -0.3895 1.1956 1.2657 181CYS SG 7539 5.083 5.383 4.056 -0.5115 -0.0221 -0.0162 181CYS C 7540 4.858 5.254 3.867 -0.0673 -0.0114 -0.2143 181CYS O 7541 4.772 5.298 3.943 0.1072 -0.1628 -0.2017 182TYR N 7542 4.871 5.119 3.849 -0.4368 0.2066 -0.6630 182TYR HN 7543 4.953 5.085 3.804 0.3382 1.8134 -0.5470 182TYR CA 7544 4.753 5.033 3.856 1.2897 -0.7136 0.7047 182TYR HA 7545 4.699 5.063 3.944 0.9307 -2.0787 0.9726 182TYR CB 7546 4.666 5.037 3.727 -0.0056 0.0752 0.1826 182TYR HB1 7547 4.662 5.143 3.695 -1.4969 0.4378 1.4455 182TYR HB2 7548 4.566 4.996 3.753 1.2157 -1.9629 2.0142 182TYR CG 7549 4.736 4.961 3.611 0.3971 -0.7361 0.8240 182TYR CD1 7550 4.690 4.839 3.566 0.2830 0.6081 -0.1834 182TYR HD1 7551 4.610 4.785 3.615 1.0300 -1.2907 -0.9881 182TYR CE1 7552 4.753 4.777 3.458 -0.4009 0.0330 -0.1700 182TYR HE1 7553 4.723 4.677 3.432 0.5576 -0.5253 0.8142 182TYR CZ 7554 4.855 4.838 3.386 0.0025 -0.4285 0.0413 182TYR OH 7555 4.939 4.770 3.284 -0.5788 -0.8898 0.2142 182TYR HH 7556 4.970 4.840 3.226 -2.5375 3.0570 3.4243 182TYR CD2 7557 4.840 5.022 3.537 0.5924 -0.0009 -0.6518 182TYR HD2 7558 4.879 5.113 3.579 1.1228 -0.8715 0.8389 182TYR CE2 7559 4.890 4.968 3.418 0.5046 -0.5128 -0.4828 182TYR HE2 7560 4.970 5.017 3.365 3.1773 -4.0206 -0.0943 182TYR C 7561 4.804 4.889 3.885 -0.2217 -0.4944 -0.4442 182TYR O 7562 4.922 4.860 3.857 0.2924 0.5866 0.8613 183MET N 7563 4.712 4.809 3.939 -0.5969 0.4046 0.0878 183MET HN 7564 4.620 4.839 3.966 -0.4218 2.5675 -1.4220 183MET CA 7565 4.733 4.663 3.963 -0.3128 0.1571 0.4372 183MET HA 7566 4.833 4.654 4.001 0.4661 -1.0029 -1.7305 183MET CB 7567 4.629 4.597 4.063 0.1353 -0.0987 0.3154 183MET HB1 7568 4.654 4.489 4.067 0.2165 -0.0493 2.0073 183MET HB2 7569 4.525 4.609 4.024 -0.0369 0.8965 1.0460 183MET CG 7570 4.607 4.652 4.210 -0.1137 0.0574 0.5982 183MET HG1 7571 4.507 4.619 4.246 -0.5718 2.1873 1.4177 183MET HG2 7572 4.596 4.761 4.190 -2.1576 -0.4392 -1.3358 183MET SD 7573 4.743 4.646 4.331 -0.1018 -0.0674 0.2910 183MET CE 7574 4.654 4.713 4.467 0.8918 0.5801 0.5231 183MET HE1 7575 4.714 4.736 4.558 -0.6540 0.5841 1.5705 183MET HE2 7576 4.559 4.658 4.481 0.8144 0.1255 -1.4362 183MET HE3 7577 4.622 4.814 4.434 -0.0143 0.0818 -0.1697 183MET C 7578 4.734 4.578 3.831 0.3854 -0.1765 0.3014 183MET O 7579 4.635 4.577 3.751 -0.7998 0.2425 -0.4040 184ASP N 7580 4.843 4.503 3.812 0.0104 0.1960 0.4246 184ASP HN 7581 4.918 4.515 3.877 1.2407 -1.3372 -0.6190 184ASP CA 7582 4.870 4.403 3.710 -0.1842 -0.2938 -0.9009 184ASP HA 7583 4.786 4.406 3.642 1.1679 0.6350 -2.6166 184ASP CB 7584 4.999 4.449 3.630 -0.4793 0.8968 0.0862 184ASP HB1 7585 5.081 4.459 3.704 -1.0994 1.7120 0.6819 184ASP HB2 7586 4.975 4.548 3.586 -0.5199 1.1924 0.7572 184ASP CG 7587 5.027 4.347 3.519 0.5181 -0.2715 0.2645 184ASP OD1 7588 5.135 4.367 3.467 -0.1633 0.5480 0.7089 184ASP OD2 7589 4.938 4.265 3.476 0.1070 -0.5885 -0.0403 184ASP C 7590 4.881 4.260 3.770 0.0458 -0.5276 0.3414 184ASP O 7591 4.967 4.245 3.856 0.6649 1.1532 -0.0168 185TYR N 7592 4.808 4.156 3.716 0.2673 0.0993 -0.1094 185TYR HN 7593 4.743 4.183 3.647 0.9494 -0.5706 -1.0409 185TYR CA 7594 4.821 4.021 3.771 -0.9782 -0.8080 -0.2453 185TYR HA 7595 4.890 4.017 3.854 -1.9047 1.6756 0.7184 185TYR CB 7596 4.678 3.975 3.799 -0.2296 -0.3834 0.2266 185TYR HB1 7597 4.675 3.870 3.834 0.4846 -0.6658 -0.5228 185TYR HB2 7598 4.610 3.988 3.712 -1.2918 1.1203 1.2264 185TYR CG 7599 4.608 4.056 3.899 -0.4109 0.1067 -0.4104 185TYR CD1 7600 4.544 4.176 3.860 0.0544 0.4048 -0.4895 185TYR HD1 7601 4.542 4.209 3.757 -1.3825 1.1183 -0.2518 185TYR CE1 7602 4.471 4.252 3.959 -1.1743 0.1800 0.2225 185TYR HE1 7603 4.412 4.336 3.925 -1.6891 0.0211 0.7048 185TYR CZ 7604 4.480 4.213 4.091 0.4184 0.5459 -0.1211 185TYR OH 7605 4.406 4.291 4.186 0.2988 -0.1684 -0.3475 185TYR HH 7606 4.376 4.366 4.135 1.5682 -0.5974 -1.8058 185TYR CD2 7607 4.607 4.011 4.033 0.9939 -0.5356 0.0375 185TYR HD2 7608 4.655 3.916 4.056 -0.4121 -1.1681 0.4369 185TYR CE2 7609 4.540 4.093 4.131 -0.1087 -0.0202 -0.5495 185TYR HE2 7610 4.527 4.055 4.231 3.4655 -1.1055 -0.3394 185TYR C 7611 4.889 3.931 3.673 -0.0716 0.3179 0.2115 185TYR O 7612 4.910 3.817 3.707 0.0735 0.2217 0.2418 186SER N 7613 4.923 3.975 3.555 -0.3446 0.3008 0.1536 186SER HN 7614 4.925 4.074 3.537 -1.1798 0.2033 -0.5503 186SER CA 7615 4.963 3.895 3.443 0.1495 0.4642 0.0133 186SER HA 7616 4.907 3.803 3.450 -0.1361 0.6657 0.4525 186SER CB 7617 4.939 3.969 3.309 -0.1001 -0.6576 0.6242 186SER HB1 7618 4.832 3.991 3.290 0.1992 -0.9747 -1.8905 186SER HB2 7619 4.975 3.905 3.225 -0.2178 0.3358 -0.2084 186SER OG 7620 5.010 4.096 3.307 -0.4007 0.4380 0.2877 186SER HG1 7621 4.969 4.159 3.366 -2.0060 -1.2466 1.0930 186SER C 7622 5.107 3.851 3.450 0.2072 0.4579 0.4799 186SER O 7623 5.161 3.778 3.358 0.1278 0.3528 -0.3958 187MET N 7624 5.189 3.891 3.555 0.2381 0.9005 -0.1301 187MET HN 7625 5.161 3.966 3.614 0.1593 1.7561 -1.2249 187MET CA 7626 5.309 3.814 3.590 -0.0239 0.1100 -0.2977 187MET HA 7627 5.360 3.795 3.497 0.1700 -1.1426 0.0599 187MET CB 7628 5.394 3.889 3.700 -0.1315 0.3587 0.2620 187MET HB1 7629 5.422 3.992 3.669 -0.9868 1.0203 1.5936 187MET HB2 7630 5.493 3.840 3.714 0.3353 1.1941 -0.0240 187MET CG 7631 5.331 3.919 3.838 0.1470 -0.1268 0.1894 187MET HG1 7632 5.416 3.968 3.891 -0.1580 0.4932 0.1144 187MET HG2 7633 5.309 3.821 3.886 -1.9851 -1.8187 -3.7638 187MET SD 7634 5.185 4.025 3.836 -0.2112 -0.2174 0.3486 187MET CE 7635 5.266 4.192 3.832 -0.3979 0.0788 -0.5831 187MET HE1 7636 5.245 4.245 3.927 0.4159 -0.1280 -0.2804 187MET HE2 7637 5.230 4.249 3.744 -0.7810 1.1091 0.2185 187MET HE3 7638 5.377 4.191 3.829 -0.4117 -1.1802 -1.3997 187MET C 7639 5.282 3.672 3.643 0.1796 -0.7464 0.8305 187MET O 7640 5.330 3.578 3.581 -0.2961 -0.2042 -0.8427 188VAL N 7641 5.172 3.651 3.728 0.0413 -0.2546 -0.4950 188VAL HN 7642 5.112 3.716 3.774 1.7931 0.1482 1.4182 188VAL CA 7643 5.138 3.514 3.770 -0.1298 0.2927 -0.0804 188VAL HA 7644 5.227 3.453 3.756 0.2676 0.9813 -0.6240 188VAL CB 7645 5.103 3.516 3.926 -0.2450 0.1995 -0.7812 188VAL HB 7646 5.058 3.416 3.946 -1.3462 0.4504 -1.9360 188VAL CG1 7647 5.239 3.540 3.995 0.0324 0.0101 0.3428 188VAL HG11 7648 5.275 3.644 3.983 -1.7267 0.7935 1.4562 188VAL HG12 7649 5.318 3.467 3.966 -0.0820 0.4087 -1.0590 188VAL HG13 7650 5.233 3.524 4.105 0.0127 1.3008 0.5487 188VAL CG2 7651 4.998 3.624 3.949 -0.4800 -0.3411 0.0402 188VAL HG21 7652 4.947 3.618 4.047 -0.8793 -1.7065 -0.2377 188VAL HG22 7653 4.917 3.617 3.874 -0.1490 -0.0067 -0.3544 188VAL HG23 7654 5.034 3.729 3.936 -1.0352 -0.4427 -3.0437 188VAL C 7655 5.027 3.460 3.687 -1.1047 0.3989 -0.0041 188VAL O 7656 5.033 3.338 3.655 0.5588 0.0941 0.2094 189ALA N 7657 4.923 3.539 3.641 -0.2828 -0.0245 -0.2658 189ALA HN 7658 4.934 3.637 3.657 -1.9610 -0.0533 1.4701 189ALA CA 7659 4.790 3.494 3.598 -0.9979 0.3130 1.1442 189ALA HA 7660 4.776 3.398 3.645 -0.6788 -0.0295 0.5488 189ALA CB 7661 4.681 3.603 3.639 -0.3001 0.3986 0.4805 189ALA HB1 7662 4.715 3.697 3.591 0.1793 -0.1057 -0.1875 189ALA HB2 7663 4.689 3.617 3.749 -1.3266 1.1592 0.4691 189ALA HB3 7664 4.582 3.559 3.612 0.1267 -0.2638 -0.0257 189ALA C 7665 4.790 3.485 3.441 -0.6719 0.4792 -0.2314 189ALA O 7666 4.833 3.576 3.371 -0.2394 -0.1835 -0.0496 190THR N 7667 4.744 3.367 3.390 0.0621 0.0104 0.7537 190THR HN 7668 4.704 3.291 3.440 -2.4264 -0.5280 -1.7344 190THR CA 7669 4.745 3.354 3.242 -0.3707 -0.3459 0.3773 190THR HA 7670 4.836 3.394 3.198 -0.7755 0.0135 -0.1451 190THR CB 7671 4.772 3.208 3.192 0.6502 -0.1436 0.5878 190THR HB 7672 4.869 3.170 3.233 1.4160 -0.2612 -1.2236 190THR OG1 7673 4.783 3.197 3.049 0.6250 -0.4336 -0.2700 190THR HG1 7674 4.782 3.101 3.037 2.1715 -0.2049 -2.9203 190THR CG2 7675 4.647 3.117 3.233 -0.4813 -0.3989 0.3051 190THR HG21 7676 4.672 3.014 3.199 -1.2061 -1.2392 2.1758 190THR HG22 7677 4.556 3.148 3.177 -0.4467 -0.5141 0.1833 190THR HG23 7678 4.623 3.120 3.341 1.1517 0.8898 0.6600 190THR C 7679 4.625 3.420 3.179 0.1255 -0.3050 0.0063 190THR O 7680 4.520 3.443 3.244 0.7154 -0.3005 -0.7090 191VAL N 7681 4.637 3.458 3.047 -0.1282 0.1555 0.1115 191VAL HN 7682 4.703 3.413 2.987 -0.9850 -0.2701 -0.5170 191VAL CA 7683 4.533 3.529 2.977 0.1412 -0.3241 0.4901 191VAL HA 7684 4.519 3.622 3.030 -0.0575 0.5271 -0.9797 191VAL CB 7685 4.592 3.567 2.834 0.6355 -0.2523 0.6015 191VAL HB 7686 4.690 3.612 2.860 0.0184 0.3195 2.0886 191VAL CG1 7687 4.595 3.450 2.735 0.1021 0.3755 -0.2886 191VAL HG11 7688 4.608 3.352 2.785 -3.1797 -0.0966 -0.1587 191VAL HG12 7689 4.676 3.464 2.660 -0.3307 2.6727 -0.4099 191VAL HG13 7690 4.499 3.433 2.681 1.3244 -1.4681 -2.0100 191VAL CG2 7691 4.509 3.686 2.774 0.5210 -0.7763 0.2711 191VAL HG21 7692 4.400 3.673 2.787 0.4718 -0.1150 0.5741 191VAL HG22 7693 4.524 3.710 2.667 -1.7559 1.5705 0.3941 191VAL HG23 7694 4.530 3.784 2.823 0.9609 -0.3979 -0.6518 191VAL C 7695 4.392 3.464 2.973 -0.2161 -0.0157 0.1133 191VAL O 7696 4.368 3.352 2.925 0.6207 -0.5226 -0.5052 192SER N 7697 4.296 3.542 3.025 -0.0162 0.0978 0.5570 192SER HN 7698 4.322 3.630 3.064 -0.2557 0.2276 0.4268 192SER CA 7699 4.155 3.525 3.029 -0.1429 0.1628 -0.1961 192SER HA 7700 4.134 3.630 3.040 2.5612 0.7998 -0.2347 192SER CB 7701 4.085 3.475 2.904 -0.1515 -0.6912 0.0752 192SER HB1 7702 4.100 3.365 2.898 0.3804 -0.7818 2.1338 192SER HB2 7703 4.118 3.528 2.812 0.5707 1.2043 1.3672 192SER OG 7704 3.941 3.491 2.925 0.2907 0.3267 -0.5370 192SER HG1 7705 3.919 3.583 2.938 -0.0589 0.2446 -0.5506 192SER C 7706 4.115 3.458 3.171 -0.2952 -0.2882 -0.4888 192SER O 7707 4.001 3.439 3.203 -0.1653 -0.0016 -0.0986 193SER N 7708 4.214 3.430 3.253 -0.2968 0.4163 0.5834 193SER HN 7709 4.310 3.435 3.226 -0.9690 1.5354 -1.9149 193SER CA 7710 4.200 3.370 3.391 0.2129 0.0351 0.0862 193SER HA 7711 4.096 3.364 3.422 -0.1276 2.2121 -0.4784 193SER CB 7712 4.256 3.230 3.404 -1.0563 -0.3379 0.4430 193SER HB1 7713 4.278 3.194 3.507 0.1818 -0.6451 0.0842 193SER HB2 7714 4.356 3.229 3.356 -1.3817 -2.4854 -0.3449 193SER OG 7715 4.181 3.127 3.335 -0.0855 -0.6058 -0.2919 193SER HG1 7716 4.186 3.049 3.390 -0.8889 -0.7355 -0.4009 193SER C 7717 4.252 3.466 3.498 0.4912 -0.6634 -0.1993 193SER O 7718 4.261 3.430 3.616 0.0369 0.1710 0.1874 194GLU N 7719 4.266 3.596 3.466 0.4152 -0.5237 0.3096 194GLU HN 7720 4.261 3.623 3.370 1.6685 0.8793 0.5959 194GLU CA 7721 4.318 3.694 3.556 -0.0756 -0.0440 0.0446 194GLU HA 7722 4.414 3.652 3.587 0.4926 0.8728 -0.4458 194GLU CB 7723 4.341 3.820 3.483 0.4321 0.0250 0.9148 194GLU HB1 7724 4.403 3.884 3.550 1.5813 -1.6599 1.5022 194GLU HB2 7725 4.252 3.882 3.459 2.3492 2.4566 -0.4610 194GLU CG 7726 4.430 3.815 3.354 0.7588 0.6015 -0.1008 194GLU HG1 7727 4.515 3.743 3.364 -0.3436 -0.5420 1.3819 194GLU HG2 7728 4.473 3.916 3.336 -1.0323 1.1346 -1.6882 194GLU CD 7729 4.352 3.787 3.223 0.6531 -0.0202 0.0045 194GLU OE1 7730 4.229 3.759 3.242 -0.0258 0.2665 -0.0179 194GLU OE2 7731 4.406 3.800 3.110 0.3812 -0.4915 -0.1318 194GLU C 7732 4.233 3.715 3.686 0.0858 0.0547 0.0524 194GLU O 7733 4.282 3.743 3.797 -0.2924 0.2333 0.0761 195TRP N 7734 4.097 3.706 3.673 -0.5289 -0.1653 0.1987 195TRP HN 7735 4.064 3.689 3.580 -1.6535 -1.1881 0.7677 195TRP CA 7736 3.991 3.745 3.762 0.8792 0.6485 -0.3579 195TRP HA 7737 4.008 3.843 3.805 1.7389 -0.0747 1.0421 195TRP CB 7738 3.856 3.734 3.687 0.3600 -0.3264 -0.0953 195TRP HB1 7739 3.867 3.799 3.598 1.5217 -0.3185 0.0414 195TRP HB2 7740 3.771 3.769 3.750 -0.0161 -1.0456 -0.1974 195TRP CG 7741 3.819 3.595 3.638 0.1495 0.4624 -0.0369 195TRP CD1 7742 3.841 3.537 3.517 -0.7738 0.0908 -0.0200 195TRP HD1 7743 3.878 3.588 3.429 -0.0606 -0.7449 -0.2169 195TRP NE1 7744 3.797 3.409 3.512 -0.4556 0.1164 -0.1212 195TRP HE1 7745 3.814 3.340 3.445 0.6323 0.3793 -0.1349 195TRP CE2 7746 3.744 3.375 3.628 0.5114 0.0653 -0.4360 195TRP CD2 7747 3.755 3.490 3.713 -0.3759 0.0104 0.2350 195TRP CE3 7748 3.719 3.479 3.852 0.2808 -0.1190 0.2054 195TRP HE3 7749 3.734 3.561 3.921 0.2305 -0.3564 0.5037 195TRP CZ3 7750 3.669 3.352 3.898 0.1038 -0.1482 0.4892 195TRP HZ3 7751 3.622 3.341 3.994 -1.2141 -0.2584 -0.1486 195TRP CZ2 7752 3.708 3.256 3.678 0.1548 0.8720 0.1850 195TRP HZ2 7753 3.699 3.168 3.615 -0.1031 0.3513 0.9454 195TRP CH2 7754 3.669 3.240 3.809 0.2764 -0.8202 0.0289 195TRP HH2 7755 3.629 3.145 3.843 -1.7203 -0.5971 -1.5288 195TRP C 7756 3.997 3.651 3.884 -0.2119 0.0390 0.7776 195TRP O 7757 3.978 3.695 3.993 0.7530 0.6106 -0.2450 196ALA N 7758 4.037 3.521 3.869 -0.1410 0.0254 -0.6999 196ALA HN 7759 4.049 3.484 3.777 -2.6444 -1.0347 -0.7063 196ALA CA 7760 4.057 3.427 3.980 -0.0802 -0.5218 -0.7656 196ALA HA 7761 3.962 3.415 4.030 -0.9303 0.0775 -2.1740 196ALA CB 7762 4.107 3.303 3.906 -0.5452 -0.0172 -0.4947 196ALA HB1 7763 4.209 3.320 3.866 -0.2359 -0.7948 -0.0581 196ALA HB2 7764 4.038 3.291 3.820 0.8511 0.0810 -1.6646 196ALA HB3 7765 4.120 3.209 3.964 -0.5982 -0.0014 -0.4581 196ALA C 7766 4.160 3.473 4.088 -0.2358 0.2212 -0.1790 196ALA O 7767 4.132 3.456 4.205 0.2960 -0.4646 0.0944 197TRP N 7768 4.271 3.531 4.048 -0.0248 -0.2655 -0.7777 197TRP HN 7769 4.283 3.556 3.952 -1.3561 1.7462 -0.4837 197TRP CA 7770 4.363 3.599 4.133 0.4525 0.2080 -0.1111 197TRP HA 7771 4.389 3.538 4.218 -0.0440 -0.1828 -0.2391 197TRP CB 7772 4.497 3.624 4.051 0.4569 -0.0207 -0.2687 197TRP HB1 7773 4.569 3.685 4.110 2.0872 -0.5730 -1.6167 197TRP HB2 7774 4.477 3.688 3.963 -2.5692 0.7164 0.8342 197TRP CG 7775 4.565 3.501 4.002 0.2918 1.4687 0.0983 197TRP CD1 7776 4.554 3.434 3.879 1.0518 0.7073 -0.3473 197TRP HD1 7777 4.474 3.456 3.810 -0.0702 -1.8946 0.0032 197TRP NE1 7778 4.654 3.342 3.858 -0.1502 -0.2616 0.5873 197TRP HE1 7779 4.685 3.301 3.775 2.4701 2.9156 -0.2067 197TRP CE2 7780 4.723 3.327 3.978 -0.0455 -1.1247 0.1185 197TRP CD2 7781 4.670 3.429 4.071 0.1644 0.0903 0.7384 197TRP CE3 7782 4.721 3.434 4.199 0.0980 0.3801 -0.2149 197TRP HE3 7783 4.690 3.504 4.276 -0.8653 -0.2775 -0.0047 197TRP CZ3 7784 4.825 3.352 4.235 -0.3619 -0.4489 -0.4534 197TRP HZ3 7785 4.863 3.353 4.336 -0.0685 0.9382 -0.5511 197TRP CZ2 7786 4.814 3.239 4.024 0.2683 -0.1529 1.2558 197TRP HZ2 7787 4.853 3.163 3.958 1.3300 2.2984 -1.1479 197TRP CH2 7788 4.877 3.262 4.147 -0.7694 -0.3329 -0.5458 197TRP HH2 7789 4.949 3.186 4.173 0.3641 0.4690 -1.2362 197TRP C 7790 4.314 3.726 4.194 0.5066 0.2812 -0.3283 197TRP O 7791 4.338 3.753 4.312 -0.1284 0.4184 0.3849 198GLU N 7792 4.248 3.812 4.110 -0.2802 0.3617 0.3235 198GLU HN 7793 4.245 3.806 4.010 -1.6922 -1.5180 0.4228 198GLU CA 7794 4.198 3.937 4.168 -0.3083 -0.7828 0.3799 198GLU HA 7795 4.285 3.988 4.206 0.1606 -0.7122 -0.7401 198GLU CB 7796 4.141 4.026 4.058 0.2841 0.6916 0.1707 198GLU HB1 7797 4.080 3.950 4.004 -0.7292 0.8281 1.0873 198GLU HB2 7798 4.226 4.053 3.991 2.6430 -0.4718 2.4850 198GLU CG 7799 4.060 4.143 4.109 0.2668 -0.0771 0.2701 198GLU HG1 7800 4.125 4.204 4.174 0.6237 -0.5580 0.3708 198GLU HG2 7801 3.969 4.114 4.165 0.0308 -1.2850 -0.6676 198GLU CD 7802 4.019 4.228 3.994 1.2360 -0.2015 -1.2192 198GLU OE1 7803 3.951 4.187 3.900 -0.2696 -0.1639 0.5688 198GLU OE2 7804 4.066 4.347 3.986 -0.4274 -0.2594 -0.5944 198GLU C 7805 4.093 3.924 4.275 0.4948 0.0246 -0.2575 198GLU O 7806 4.091 3.988 4.383 0.0478 -0.4105 -0.2005 199VAL N 7807 4.002 3.827 4.247 -0.2652 0.0351 0.3267 199VAL HN 7808 4.018 3.777 4.163 -1.2776 1.8362 -0.9980 199VAL CA 7809 3.899 3.783 4.337 0.0623 -0.0921 1.1751 199VAL HA 7810 3.856 3.869 4.386 -2.6203 -0.3723 -0.4685 199VAL CB 7811 3.790 3.697 4.265 -0.1381 -0.3932 0.4121 199VAL HB 7812 3.844 3.609 4.222 0.6819 0.4723 -0.3827 199VAL CG1 7813 3.680 3.648 4.368 -0.4415 -0.5429 0.1859 199VAL HG11 7814 3.718 3.568 4.435 1.8348 -0.8510 -1.3793 199VAL HG12 7815 3.596 3.609 4.306 0.0610 0.4092 -1.1276 199VAL HG13 7816 3.640 3.738 4.420 0.6528 -0.2514 0.5503 199VAL CG2 7817 3.727 3.786 4.162 0.6769 -0.2642 0.8276 199VAL HG21 7818 3.797 3.814 4.080 -0.9817 -0.3885 -0.6928 199VAL HG22 7819 3.687 3.880 4.205 0.5614 0.6976 -1.2535 199VAL HG23 7820 3.640 3.737 4.114 1.8505 0.4514 -2.2552 199VAL C 7821 3.950 3.704 4.453 0.3724 -0.0758 0.5280 199VAL O 7822 3.892 3.722 4.557 0.4299 -0.6299 -0.7771 200GLY N 7823 4.047 3.609 4.442 -0.0942 0.6350 -0.3560 200GLY HN 7824 4.057 3.566 4.352 -0.9772 0.5145 -0.4051 200GLY CA 7825 4.116 3.544 4.553 -0.4426 0.4353 0.1843 200GLY HA1 7826 4.173 3.460 4.519 -0.0318 1.5656 -2.0767 200GLY HA2 7827 4.030 3.521 4.615 1.5352 0.3726 3.1300 200GLY C 7828 4.192 3.631 4.640 -1.0313 0.0119 0.0778 200GLY O 7829 4.180 3.620 4.758 0.6755 -0.3829 -0.2726 201LEU N 7830 4.266 3.730 4.587 0.3658 -0.6021 -0.0098 201LEU HN 7831 4.268 3.741 4.488 -3.8274 0.7377 -0.1130 201LEU CA 7832 4.325 3.838 4.658 0.0941 0.5374 0.0964 201LEU HA 7833 4.390 3.790 4.730 -0.4044 1.4129 1.1566 201LEU CB 7834 4.387 3.935 4.570 -0.0184 -0.2959 0.4795 201LEU HB1 7835 4.313 3.976 4.498 -0.2911 1.0245 1.4690 201LEU HB2 7836 4.462 3.874 4.515 -0.9709 0.4363 -1.7502 201LEU CG 7837 4.473 4.048 4.628 0.8957 0.1612 -0.3698 201LEU HG 7838 4.414 4.123 4.685 1.1617 0.1519 -0.0782 201LEU CD1 7839 4.602 4.009 4.704 -0.1407 0.5767 0.1677 201LEU HD11 7840 4.680 4.087 4.697 1.0617 -0.5596 0.5661 201LEU HD12 7841 4.639 3.913 4.662 -2.5474 -0.8949 1.1603 201LEU HD13 7842 4.573 3.993 4.810 -2.3287 -0.1085 -0.4820 201LEU CD2 7843 4.521 4.131 4.505 0.0682 0.1391 -0.5424 201LEU HD21 7844 4.577 4.070 4.431 -0.7704 -0.1865 -0.9223 201LEU HD22 7845 4.575 4.223 4.535 -0.3570 0.8141 -1.7956 201LEU HD23 7846 4.429 4.175 4.462 -0.0302 1.8435 1.2482 201LEU C 7847 4.219 3.927 4.736 0.0279 0.1698 0.5542 201LEU O 7848 4.236 3.953 4.852 -0.2539 -0.0143 0.2123 202GLY N 7849 4.109 3.957 4.667 0.9738 -0.1071 -0.3595 202GLY HN 7850 4.108 3.943 4.568 -0.8126 1.3467 -0.6212 202GLY CA 7851 3.991 4.034 4.714 -0.2324 0.2014 -0.3597 202GLY HA1 7852 3.926 4.053 4.630 1.3843 0.5148 -1.5778 202GLY HA2 7853 4.028 4.132 4.741 1.8316 -0.5350 -0.3372 202GLY C 7854 3.921 3.971 4.835 0.5825 0.6650 -0.7919 202GLY O 7855 3.898 4.035 4.941 0.5700 0.4685 0.3291 203VAL N 7856 3.878 3.837 4.820 0.5416 -0.1303 -0.2404 203VAL HN 7857 3.914 3.788 4.741 0.6645 1.5230 -1.2481 203VAL CA 7858 3.808 3.758 4.929 -0.1789 0.2784 -0.0487 203VAL HA 7859 3.725 3.816 4.966 0.0373 -0.1330 1.1451 203VAL CB 7860 3.756 3.621 4.877 -0.0977 0.3757 0.0141 203VAL HB 7861 3.829 3.558 4.822 -0.2868 0.8547 -0.8026 203VAL CG1 7862 3.702 3.532 4.984 0.1875 -0.9020 0.1880 203VAL HG11 7863 3.624 3.587 5.042 0.4600 -0.9827 0.6387 203VAL HG12 7864 3.785 3.511 5.055 0.2261 2.8910 1.4980 203VAL HG13 7865 3.647 3.445 4.944 1.0128 -1.2467 -0.2050 203VAL CG2 7866 3.641 3.654 4.777 0.6953 0.1683 0.9430 203VAL HG21 7867 3.546 3.687 4.824 1.4740 0.3465 2.4535 203VAL HG22 7868 3.621 3.564 4.715 0.3651 0.4190 0.6733 203VAL HG23 7869 3.671 3.734 4.705 0.5320 -1.5284 -1.1126 203VAL C 7870 3.901 3.755 5.049 -0.1819 0.1299 0.6347 203VAL O 7871 3.864 3.792 5.158 0.1802 0.2782 -0.5528 204SER N 7872 4.031 3.719 5.031 -1.1292 0.9071 -0.6122 204SER HN 7873 4.063 3.702 4.938 0.6343 0.1813 0.0927 204SER CA 7874 4.133 3.714 5.135 0.4098 -0.9128 -0.7583 204SER HA 7875 4.100 3.650 5.215 0.5739 0.2122 0.2327 204SER CB 7876 4.270 3.672 5.069 -0.3946 0.2269 -0.2713 204SER HB1 7877 4.350 3.664 5.145 -0.2870 0.2465 -0.3813 204SER HB2 7878 4.307 3.748 4.996 1.7302 0.4627 0.9727 204SER OG 7879 4.256 3.548 4.998 0.0014 -0.1512 -0.1686 204SER HG1 7880 4.221 3.570 4.911 0.7618 0.4363 -0.3355 204SER C 7881 4.162 3.846 5.213 0.3438 0.0679 0.6007 204SER O 7882 4.140 3.852 5.338 0.2864 0.2366 0.2419 205SER N 7883 4.195 3.958 5.143 -0.6281 -0.1093 0.3421 205SER HN 7884 4.198 3.953 5.043 -0.3467 -0.3767 0.3628 205SER CA 7885 4.207 4.094 5.197 -0.6646 -0.0469 0.3086 205SER HA 7886 4.292 4.093 5.263 -0.2938 -0.3764 -0.1638 205SER CB 7887 4.255 4.191 5.091 0.1444 0.2438 0.5503 205SER HB1 7888 4.171 4.211 5.020 -0.3690 -0.5901 0.9001 205SER HB2 7889 4.339 4.159 5.025 -0.9814 0.4153 -1.0424 205SER OG 7890 4.290 4.319 5.142 0.1703 -0.4341 -0.2356 205SER HG1 7891 4.213 4.371 5.168 -0.0473 -1.9822 2.6493 205SER C 7892 4.081 4.145 5.271 0.1932 -0.0528 0.2651 205SER O 7893 4.091 4.199 5.379 -0.0098 -0.5289 -0.8231 206THR N 7894 3.961 4.122 5.222 0.3834 0.5220 0.1119 206THR HN 7895 3.945 4.087 5.130 1.1497 1.1459 -0.2694 206THR CA 7896 3.832 4.157 5.285 0.3158 0.5248 0.7645 206THR HA 7897 3.847 4.260 5.316 -0.5142 1.6735 -2.3130 206THR CB 7898 3.720 4.135 5.187 -0.7065 0.6211 0.0079 206THR HB 7899 3.712 4.032 5.144 -1.2822 0.3161 0.8111 206THR OG1 7900 3.729 4.211 5.076 -0.5158 -0.5131 0.2388 206THR HG1 7901 3.787 4.168 5.013 0.2248 0.4515 0.2432 206THR CG2 7902 3.589 4.167 5.255 0.0406 0.5611 -0.7361 206THR HG21 7903 3.518 4.199 5.176 -2.0285 -0.1597 0.7550 206THR HG22 7904 3.598 4.256 5.321 -3.3964 0.4304 0.0636 206THR HG23 7905 3.550 4.079 5.311 -2.1961 1.8537 -0.1650 206THR C 7906 3.807 4.087 5.412 -0.6600 0.1925 -0.1789 206THR O 7907 3.754 4.146 5.507 0.0484 0.2523 0.0730 207THR N 7908 3.841 3.955 5.422 0.1301 0.6336 -0.3228 207THR HN 7909 3.896 3.914 5.349 -0.5976 0.6337 -0.8800 207THR CA 7910 3.828 3.882 5.545 0.6854 0.4636 0.1920 207THR HA 7911 3.725 3.893 5.576 0.8466 -0.1279 0.9465 207THR CB 7912 3.853 3.735 5.531 0.1139 -0.4165 0.9885 207THR HB 7913 3.959 3.719 5.500 0.2999 1.1537 0.7533 207THR OG1 7914 3.766 3.673 5.436 -0.1663 0.3917 -0.5941 207THR HG1 7915 3.763 3.725 5.355 -0.5299 1.0295 -0.1705 207THR CG2 7916 3.823 3.657 5.656 -0.3607 0.1009 -0.3843 207THR HG21 7917 3.827 3.549 5.631 -0.1819 0.3445 -1.4358 207THR HG22 7918 3.725 3.690 5.697 0.6165 3.0469 -0.1232 207THR HG23 7919 3.894 3.675 5.740 -1.0221 0.7186 0.0557 207THR C 7920 3.901 3.938 5.656 -0.3650 -0.3322 -0.2517 207THR O 7921 3.850 3.974 5.762 -0.2044 0.5582 0.8062 208VAL N 7922 4.034 3.965 5.640 0.3160 0.1317 0.2837 208VAL HN 7923 4.063 3.933 5.550 -3.1109 -3.4539 0.2167 208VAL CA 7924 4.120 3.999 5.750 0.3012 -0.0327 0.1185 208VAL HA 7925 4.067 3.978 5.842 0.5298 1.1179 0.5279 208VAL CB 7926 4.254 3.923 5.733 0.6387 -0.5165 -0.5007 208VAL HB 7927 4.309 3.945 5.827 -2.8109 -0.9226 1.8054 208VAL CG1 7928 4.220 3.772 5.729 0.0554 0.4233 0.1814 208VAL HG11 7929 4.311 3.709 5.729 -0.5838 -0.5304 0.7861 208VAL HG12 7930 4.158 3.758 5.638 -0.5258 -2.0871 0.9012 208VAL HG13 7931 4.161 3.736 5.816 1.4249 -1.2615 0.4464 208VAL CG2 7932 4.329 3.961 5.613 -0.7289 0.3943 0.6612 208VAL HG21 7933 4.271 3.924 5.526 0.6878 -0.6689 0.1268 208VAL HG22 7934 4.423 3.902 5.615 -1.4342 -0.7992 -0.0619 208VAL HG23 7935 4.349 4.068 5.591 1.6264 -0.3025 -0.9357 208VAL C 7936 4.152 4.147 5.760 0.3769 -0.4011 -0.2878 208VAL O 7937 4.199 4.199 5.860 0.1519 0.4230 -0.5995 209GLY N 7938 4.102 4.226 5.660 -0.2767 -0.2537 -0.0808 209GLY HN 7939 4.084 4.188 5.570 0.4877 -1.0121 0.0705 209GLY CA 7940 4.124 4.374 5.661 -0.0257 -0.9243 0.1050 209GLY HA1 7941 4.162 4.394 5.562 -0.0816 -2.5098 -0.2691 209GLY HA2 7942 4.183 4.408 5.745 -1.1151 2.8576 -0.4831 209GLY C 7943 3.998 4.450 5.676 -0.0063 -0.3275 -0.7814 209GLY O 7944 4.001 4.570 5.696 0.2172 -0.1195 -0.4632 210PHE N 7945 3.883 4.386 5.651 0.4389 0.0940 -0.0673 210PHE HN 7946 3.899 4.292 5.624 -0.5774 0.1737 -1.0496 210PHE CA 7947 3.748 4.451 5.671 0.4131 -0.1230 -0.1176 210PHE HA 7948 3.774 4.547 5.714 0.2263 0.7068 -1.7513 210PHE CB 7949 3.669 4.480 5.539 0.2875 0.1846 -0.3337 210PHE HB1 7950 3.641 4.389 5.480 -0.4000 -1.0245 1.7574 210PHE HB2 7951 3.746 4.535 5.480 1.6944 0.2512 1.4866 210PHE CG 7952 3.544 4.559 5.563 0.9650 0.4116 -1.0139 210PHE CD1 7953 3.541 4.692 5.616 -0.3601 0.5234 -0.1125 210PHE HD1 7954 3.633 4.742 5.642 -0.3725 0.3478 0.2844 210PHE CE1 7955 3.421 4.761 5.645 -0.3335 1.1345 0.2445 210PHE HE1 7956 3.420 4.867 5.661 1.7275 1.1778 0.3861 210PHE CZ 7957 3.308 4.682 5.638 0.0909 -0.2602 -0.2660 210PHE HZ 7958 3.214 4.735 5.638 -0.5126 -1.2804 -0.4136 210PHE CD2 7959 3.422 4.488 5.562 0.4487 -0.0232 0.3900 210PHE HD2 7960 3.425 4.382 5.542 -1.2318 -0.2181 1.0162 210PHE CE2 7961 3.299 4.548 5.595 -0.0127 -0.3858 -0.4178 210PHE HE2 7962 3.202 4.500 5.591 0.0340 -0.6422 1.0416 210PHE C 7963 3.667 4.375 5.777 0.0206 -0.6511 -0.5742 210PHE O 7964 3.638 4.429 5.886 0.5856 0.2230 0.2224 211VAL N 7965 3.609 4.263 5.739 -0.2344 -0.5221 0.1139 211VAL HN 7966 3.634 4.228 5.650 0.1205 1.7115 -0.7327 211VAL CA 7967 3.493 4.199 5.803 -0.5804 0.0089 0.6829 211VAL HA 7968 3.410 4.268 5.810 -1.8681 -1.0517 -2.2654 211VAL CB 7969 3.442 4.076 5.726 0.0648 0.0526 -0.3824 211VAL HB 7970 3.532 4.017 5.699 0.6296 1.5013 -1.8211 211VAL CG1 7971 3.339 3.998 5.810 0.1506 -0.1407 0.7767 211VAL HG11 7972 3.256 4.068 5.831 -1.6810 -1.2154 -2.1916 211VAL HG12 7973 3.387 3.954 5.900 0.2016 0.5233 1.0755 211VAL HG13 7974 3.304 3.915 5.744 -0.0457 -1.0398 1.9901 211VAL CG2 7975 3.386 4.106 5.589 0.7797 -0.1949 0.8040 211VAL HG21 7976 3.465 4.150 5.525 -2.1092 -1.0442 -3.7863 211VAL HG22 7977 3.299 4.174 5.587 1.6090 0.9769 2.1305 211VAL HG23 7978 3.352 4.015 5.534 2.5279 -0.8601 0.7556 211VAL C 7979 3.537 4.150 5.942 1.3673 0.7203 -0.4732 211VAL O 7980 3.463 4.162 6.042 1.0659 0.0235 -0.5824 212VAL N 7981 3.647 4.075 5.957 -0.2434 0.6975 0.6292 212VAL HN 7982 3.707 4.046 5.883 0.2279 1.5123 0.6902 212VAL CA 7983 3.678 4.018 6.085 -0.0190 -0.1614 0.0306 212VAL HA 7984 3.590 3.979 6.132 0.2753 1.2862 1.9187 212VAL CB 7985 3.790 3.906 6.076 0.3897 -0.7492 0.0736 212VAL HB 7986 3.860 3.941 5.997 2.4662 0.3005 2.2750 212VAL CG1 7987 3.859 3.884 6.210 -0.3629 0.5030 -0.8174 212VAL HG11 7988 3.914 3.787 6.216 -0.5199 0.5199 1.5454 212VAL HG12 7989 3.787 3.872 6.293 2.1319 1.8386 1.6985 212VAL HG13 7990 3.933 3.964 6.232 -1.9490 1.1384 2.8314 212VAL CG2 7991 3.722 3.779 6.033 -0.2145 -0.2799 -0.6286 212VAL HG21 7992 3.638 3.793 5.962 -0.2266 -2.9265 -1.2397 212VAL HG22 7993 3.686 3.723 6.121 -0.1957 1.9763 0.8887 212VAL HG23 7994 3.792 3.712 5.978 0.9179 0.0374 0.3697 212VAL C 7995 3.718 4.121 6.187 0.2625 -1.3632 0.3627 212VAL O 7996 3.667 4.124 6.299 0.4920 0.7429 0.5352 213PRO N 7997 3.803 4.224 6.154 -0.7555 0.4006 0.6704 213PRO CD 7998 3.905 4.230 6.045 0.5484 0.4563 0.1442 213PRO HD1 7999 3.876 4.193 5.944 0.5779 -0.7626 0.5590 213PRO HD2 8000 3.995 4.173 6.076 -0.8887 -1.8261 0.4291 213PRO CA 8001 3.828 4.338 6.250 -0.7132 0.0557 -0.0160 213PRO HA 8002 3.846 4.295 6.347 -1.8884 -2.3784 -0.7853 213PRO CB 8003 3.943 4.415 6.184 -0.3404 -0.4405 0.0794 213PRO HB1 8004 4.040 4.391 6.233 0.4319 2.1207 -0.0362 213PRO HB2 8005 3.936 4.526 6.191 0.2007 -0.3424 -0.6774 213PRO CG 8006 3.947 4.379 6.041 -0.0762 -0.2569 0.4297 213PRO HG1 8007 3.889 4.445 5.972 2.2363 3.7944 1.9816 213PRO HG2 8008 4.049 4.385 5.997 0.9369 -1.8549 2.4147 213PRO C 8009 3.705 4.425 6.279 0.1302 -0.1453 -0.0333 213PRO O 8010 3.683 4.457 6.393 0.0673 -0.6510 0.1351 214PHE N 8011 3.628 4.464 6.174 0.2395 -0.6589 0.5055 214PHE HN 8012 3.643 4.424 6.083 1.2989 -1.4628 1.0116 214PHE CA 8013 3.510 4.543 6.196 -0.2062 0.0367 -0.0607 214PHE HA 8014 3.555 4.629 6.244 -1.3065 -1.0278 3.1468 214PHE CB 8015 3.439 4.598 6.070 -0.7806 -0.0671 0.4379 214PHE HB1 8016 3.335 4.631 6.094 0.0977 0.8275 3.4773 214PHE HB2 8017 3.434 4.526 5.986 -1.1563 -0.9893 1.2309 214PHE CG 8018 3.505 4.722 6.014 -0.0389 -0.1183 -0.3396 214PHE CD1 8019 3.427 4.827 5.957 0.1477 -0.4448 0.2409 214PHE HD1 8020 3.319 4.817 5.962 0.1309 0.0131 0.8889 214PHE CE1 8021 3.495 4.935 5.899 0.4943 -0.0827 -0.2756 214PHE HE1 8022 3.440 5.020 5.861 0.6226 -1.0563 -2.8895 214PHE CZ 8023 3.629 4.935 5.877 0.1945 0.0647 0.7860 214PHE HZ 8024 3.673 5.016 5.821 -0.1576 -0.6070 -0.4948 214PHE CD2 8025 3.649 4.723 5.992 0.8821 0.0806 0.2272 214PHE HD2 8026 3.712 4.646 6.034 -1.3007 -2.0003 -0.0958 214PHE CE2 8027 3.703 4.825 5.912 0.0166 -0.5742 -0.2943 214PHE HE2 8028 3.807 4.823 5.886 0.4646 0.5096 1.2661 214PHE C 8029 3.399 4.483 6.288 0.3197 0.0132 -0.0017 214PHE O 8030 3.341 4.553 6.372 0.1768 -0.3904 0.5615 215THR N 8031 3.380 4.356 6.273 -0.2211 -0.1071 0.2629 215THR HN 8032 3.429 4.311 6.198 -1.8700 0.1616 -1.0363 215THR CA 8033 3.299 4.271 6.359 -0.3113 0.1275 0.8439 215THR HA 8034 3.199 4.312 6.364 -0.2347 0.3487 0.5461 215THR CB 8035 3.287 4.125 6.317 0.0260 0.4353 -0.0519 215THR HB 8036 3.377 4.059 6.325 -2.1022 -2.5478 1.4465 215THR OG1 8037 3.236 4.121 6.182 -0.1570 0.6941 -0.1181 215THR HG1 8038 3.309 4.107 6.121 0.1486 0.7498 0.2282 215THR CG2 8039 3.192 4.048 6.405 -0.6978 0.4271 -0.3859 215THR HG21 8040 3.152 3.958 6.354 1.0244 0.8585 -2.6517 215THR HG22 8041 3.101 4.108 6.427 -2.5417 -1.4938 -2.2452 215THR HG23 8042 3.239 4.031 6.504 0.2077 -0.4270 -0.9461 215THR C 8043 3.350 4.275 6.498 0.3675 0.4583 -0.1722 215THR O 8044 3.268 4.282 6.590 -0.2987 -0.0794 0.0638 216ILE N 8045 3.488 4.266 6.521 0.7924 -0.3482 -0.1177 216ILE HN 8046 3.553 4.258 6.446 0.9191 0.1193 -0.0636 216ILE CA 8047 3.548 4.273 6.651 1.1789 -0.0393 -0.0607 216ILE HA 8048 3.494 4.203 6.713 -0.9022 1.0912 -0.4727 216ILE CB 8049 3.697 4.228 6.656 1.1017 -0.8934 -0.0635 216ILE HB 8050 3.750 4.277 6.571 -0.2349 1.0897 0.1848 216ILE CG2 8051 3.757 4.276 6.786 0.1823 0.2369 -0.1279 216ILE HG21 8052 3.769 4.386 6.799 3.9996 -0.0944 0.2797 216ILE HG22 8053 3.858 4.237 6.809 -0.2952 0.4601 2.5986 216ILE HG23 8054 3.685 4.246 6.864 2.8221 0.5674 2.6019 216ILE CG1 8055 3.707 4.073 6.634 0.5058 -0.2261 0.1830 216ILE HG11 8056 3.661 4.049 6.536 1.4473 0.7796 -0.5259 216ILE HG12 8057 3.660 4.035 6.727 1.9701 -2.6635 0.0122 216ILE CD 8058 3.851 4.037 6.623 -0.1036 -0.0817 -0.7245 216ILE HD1 8059 3.920 4.080 6.698 -0.1685 -2.1548 0.6006 216ILE HD2 8060 3.895 4.052 6.522 1.0173 -1.0992 -0.4016 216ILE HD3 8061 3.859 3.927 6.629 4.5686 0.0685 -0.6285 216ILE C 8062 3.517 4.413 6.713 0.7392 -0.3956 -0.1773 216ILE O 8063 3.457 4.427 6.820 0.2570 0.1159 -0.6019 217MET N 8064 3.548 4.522 6.640 0.6921 0.2076 0.8922 217MET HN 8065 3.594 4.517 6.552 2.6103 1.9713 1.7052 217MET CA 8066 3.537 4.661 6.679 0.4989 -1.4971 0.2622 217MET HA 8067 3.598 4.684 6.764 -0.2690 1.4345 0.1340 217MET CB 8068 3.599 4.753 6.570 -0.1324 -0.7058 -0.2206 217MET HB1 8069 3.575 4.716 6.468 3.2574 0.0114 -1.4136 217MET HB2 8070 3.709 4.735 6.567 0.3214 1.6096 0.3342 217MET CG 8071 3.577 4.908 6.574 0.2774 -0.3355 0.5024 217MET HG1 8072 3.595 4.939 6.679 1.3565 2.2897 -0.3566 217MET HG2 8073 3.468 4.921 6.553 0.0900 -0.4343 1.4079 217MET SD 8074 3.684 5.014 6.460 0.0101 -0.3918 -0.0005 217MET CE 8075 3.661 4.913 6.314 1.0768 0.8959 0.4899 217MET HE1 8076 3.554 4.916 6.283 1.0800 0.9145 0.4812 217MET HE2 8077 3.689 4.806 6.316 0.1652 0.5197 -2.2295 217MET HE3 8078 3.720 4.959 6.232 0.8221 -1.6917 -1.2397 217MET C 8079 3.402 4.714 6.715 -0.4283 -0.3535 -0.6735 217MET O 8080 3.384 4.774 6.820 -0.8535 -0.3677 0.2486 218LEU N 8081 3.302 4.688 6.633 -0.6366 -0.0376 -0.6065 218LEU HN 8082 3.319 4.636 6.550 -2.1697 0.7837 -1.4781 218LEU CA 8083 3.160 4.716 6.657 -0.1318 -0.4606 -0.2171 218LEU HA 8084 3.162 4.820 6.685 -1.1531 -0.6642 0.6646 218LEU CB 8085 3.093 4.711 6.519 -0.4284 -0.1975 -0.0174 218LEU HB1 8086 2.987 4.736 6.539 -0.0926 1.5182 -0.2617 218LEU HB2 8087 3.087 4.606 6.483 2.1103 0.4240 -2.6317 218LEU CG 8088 3.151 4.808 6.405 0.1350 -0.5572 -0.1675 218LEU HG 8089 3.261 4.797 6.401 0.2753 0.9479 -1.0264 218LEU CD1 8090 3.097 4.780 6.265 -0.1857 0.3470 -0.6963 218LEU HD11 8091 3.140 4.839 6.182 1.6894 1.1718 0.7919 218LEU HD12 8092 2.986 4.789 6.264 -0.3985 -1.3232 1.1119 218LEU HD13 8093 3.122 4.674 6.244 0.9384 0.5536 -0.4522 218LEU CD2 8094 3.118 4.957 6.442 -0.0493 0.3744 0.3998 218LEU HD21 8095 3.008 4.973 6.449 0.1082 1.2502 1.1181 218LEU HD22 8096 3.147 5.030 6.363 -2.4559 0.4467 -0.5207 218LEU HD23 8097 3.161 4.983 6.541 -0.1198 1.6632 0.1051 218LEU C 8098 3.087 4.642 6.771 -0.1617 0.0426 -0.0915 218LEU O 8099 3.006 4.699 6.845 -0.2813 -0.2284 0.2657 219THR N 8100 3.114 4.510 6.786 0.1029 -0.4017 -0.3279 219THR HN 8101 3.188 4.473 6.729 1.0274 -0.8296 1.0916 219THR CA 8102 3.074 4.431 6.904 -0.3142 0.2126 0.0366 219THR HA 8103 2.967 4.425 6.910 -0.3871 -0.2637 -1.3462 219THR CB 8104 3.108 4.279 6.895 -0.3295 -0.6670 0.3728 219THR HB 8105 3.213 4.270 6.860 -0.9932 -0.1643 -1.8647 219THR OG1 8106 3.023 4.209 6.802 0.2850 0.6215 0.6578 219THR HG1 8107 3.063 4.228 6.717 1.5426 3.3774 1.7532 219THR CG2 8108 3.078 4.211 7.027 1.2729 -0.0650 0.2522 219THR HG21 8109 3.103 4.103 7.013 -0.1718 -0.3480 -0.4198 219THR HG22 8110 2.969 4.199 7.047 0.8564 1.5582 -0.8540 219THR HG23 8111 3.132 4.255 7.113 0.0276 -2.0308 2.1473 219THR C 8112 3.132 4.490 7.035 0.6057 -0.2691 0.0160 219THR O 8113 3.067 4.506 7.137 0.3251 0.2527 0.2840 220CYS N 8114 3.261 4.529 7.031 -0.1848 -0.0503 0.0986 220CYS HN 8115 3.320 4.503 6.955 -1.4947 1.0009 -1.3312 220CYS CA 8116 3.322 4.604 7.134 0.2204 0.9256 1.0459 220CYS HA 8117 3.324 4.546 7.226 1.6891 -1.7844 -0.5339 220CYS CB 8118 3.476 4.627 7.102 -0.1642 0.5998 -0.2275 220CYS HB1 8119 3.515 4.689 7.186 -1.9373 0.3976 0.7956 220CYS HB2 8120 3.501 4.667 7.001 1.6796 3.4265 1.2121 220CYS SG 8121 3.572 4.483 7.115 -0.0224 -0.1234 0.3628 220CYS HG1 8122 3.502 4.440 7.011 -0.9322 -0.6263 1.1693 220CYS C 8123 3.248 4.734 7.161 0.0577 -0.1835 -0.6283 220CYS O 8124 3.235 4.770 7.277 0.0207 0.3126 0.3603 221TYR N 8125 3.206 4.813 7.062 0.0361 0.2049 0.0434 221TYR HN 8126 3.226 4.790 6.967 0.8054 0.8826 0.0295 221TYR CA 8127 3.118 4.930 7.078 -0.2197 -0.1601 0.3436 221TYR HA 8128 3.171 4.989 7.151 -0.0133 -2.2196 1.9247 221TYR CB 8129 3.113 5.003 6.936 0.0528 0.3066 0.6111 221TYR HB1 8130 3.094 4.928 6.855 -1.0228 0.9699 0.2242 221TYR HB2 8131 3.216 5.040 6.915 -0.0662 -0.1174 -0.8766 221TYR CG 8132 2.996 5.101 6.916 -0.3879 -0.0403 -0.8097 221TYR CD1 8133 2.999 5.223 6.979 -0.3984 0.0002 -0.1724 221TYR HD1 8134 3.092 5.248 7.028 -0.6376 0.9301 -0.1803 221TYR CE1 8135 2.891 5.313 6.970 0.8648 -0.0615 -0.5861 221TYR HE1 8136 2.904 5.417 6.997 -0.3907 1.0270 -3.7057 221TYR CZ 8137 2.770 5.268 6.916 -0.5239 0.0954 -0.0128 221TYR OH 8138 2.657 5.351 6.915 -0.3018 0.7016 -0.0950 221TYR HH 8139 2.672 5.437 6.953 -1.6076 1.6164 -1.5216 221TYR CD2 8140 2.882 5.060 6.845 0.2862 -0.2173 -0.4306 221TYR HD2 8141 2.870 4.965 6.796 1.2655 -0.7497 0.3263 221TYR CE2 8142 2.773 5.150 6.845 -0.2726 -0.1100 0.0186 221TYR HE2 8143 2.680 5.133 6.793 -1.2889 0.9254 1.4166 221TYR C 8144 2.981 4.905 7.139 -0.7141 -0.0021 -0.5116 221TYR O 8145 2.940 4.981 7.221 0.2481 -0.1399 0.0204 222PHE N 8146 2.917 4.801 7.095 0.5009 -0.3206 0.0177 222PHE HN 8147 2.954 4.743 7.023 1.5454 0.3742 -0.0275 222PHE CA 8148 2.782 4.755 7.143 -0.1632 -0.3608 -0.0998 222PHE HA 8149 2.716 4.840 7.144 -0.2619 -0.3631 2.7214 222PHE CB 8150 2.724 4.637 7.052 -0.4026 -0.7719 -0.1202 222PHE HB1 8151 2.804 4.562 7.036 1.3446 0.0905 3.5133 222PHE HB2 8152 2.702 4.659 6.945 2.2627 -0.4406 -0.6799 222PHE CG 8153 2.608 4.573 7.108 0.3017 -0.1107 0.3190 222PHE CD1 8154 2.599 4.439 7.143 -0.3669 0.0338 -1.0364 222PHE HD1 8155 2.680 4.371 7.119 0.0777 0.5482 -1.0091 222PHE CE1 8156 2.488 4.383 7.207 -0.1516 -0.9823 -0.3590 222PHE HE1 8157 2.489 4.277 7.229 -1.5774 -0.9155 0.1133 222PHE CZ 8158 2.384 4.459 7.244 0.5853 -0.1457 -0.3052 222PHE HZ 8159 2.295 4.419 7.291 -0.3390 0.1645 -1.7111 222PHE CD2 8160 2.490 4.648 7.138 -0.1071 0.6988 -0.2941 222PHE HD2 8161 2.487 4.755 7.123 -1.9366 0.7813 0.3894 222PHE CE2 8162 2.379 4.594 7.204 0.5854 0.1235 -0.7820 222PHE HE2 8163 2.289 4.649 7.224 1.3562 0.3761 2.6260 222PHE C 8164 2.778 4.726 7.289 -0.4155 0.3423 0.1883 222PHE O 8165 2.697 4.773 7.361 1.3945 -0.0107 -0.3546 223PHE N 8166 2.878 4.651 7.341 0.1083 0.1709 0.5022 223PHE HN 8167 2.934 4.599 7.277 -2.0605 -1.2698 -0.2935 223PHE CA 8168 2.898 4.630 7.486 0.2913 -0.3565 -0.0829 223PHE HA 8169 2.799 4.610 7.524 -0.7322 2.0171 -1.2405 223PHE CB 8170 2.989 4.506 7.507 -0.8982 -0.5319 -0.3785 223PHE HB1 8171 3.016 4.497 7.615 2.1491 -1.6123 -1.1104 223PHE HB2 8172 3.084 4.512 7.449 -2.2302 -2.5305 -2.9546 223PHE CG 8173 2.929 4.375 7.456 0.3038 -0.3978 -0.2617 223PHE CD1 8174 2.804 4.344 7.508 0.2194 -0.0531 0.2752 223PHE HD1 8175 2.752 4.413 7.573 0.6200 0.7262 -0.2185 223PHE CE1 8176 2.740 4.228 7.461 0.2878 0.0278 0.2538 223PHE HE1 8177 2.649 4.202 7.512 -1.3013 0.0252 -2.4032 223PHE CZ 8178 2.797 4.143 7.371 -0.4731 0.2695 0.4600 223PHE HZ 8179 2.746 4.053 7.340 -2.3055 1.1944 0.6563 223PHE CD2 8180 2.999 4.285 7.372 0.3248 -0.3639 0.3685 223PHE HD2 8181 3.102 4.303 7.347 0.9407 -2.5332 1.0953 223PHE CE2 8182 2.934 4.170 7.337 0.4355 0.2324 -0.0007 223PHE HE2 8183 2.966 4.088 7.274 -2.1131 -0.8239 -0.0391 223PHE C 8184 2.944 4.747 7.568 -0.5845 -0.3539 -0.0182 223PHE O 8185 2.898 4.762 7.683 -0.0529 -0.1217 0.2089 224ILE N 8186 3.025 4.841 7.515 0.1940 0.4265 0.3190 224ILE HN 8187 3.046 4.835 7.417 3.0022 1.5670 0.7597 224ILE CA 8188 3.059 4.971 7.585 -0.0296 0.8147 -0.6242 224ILE HA 8189 3.092 4.953 7.686 0.5580 1.7172 -0.6394 224ILE CB 8190 3.179 5.043 7.514 -0.2300 -0.2707 1.0605 224ILE HB 8191 3.156 5.054 7.406 1.7069 -0.3464 0.6041 224ILE CG2 8192 3.209 5.180 7.576 -0.2510 0.3382 -0.5585 224ILE HG21 8193 3.121 5.247 7.584 0.0801 0.6493 1.0109 224ILE HG22 8194 3.292 5.235 7.526 -0.4850 0.0220 -1.2955 224ILE HG23 8195 3.239 5.157 7.681 2.6142 -0.6115 -1.4753 224ILE CG1 8196 3.314 4.964 7.531 0.3735 -0.0717 0.0564 224ILE HG11 8197 3.303 4.855 7.512 0.9616 -0.1047 -0.1125 224ILE HG12 8198 3.351 4.975 7.635 1.4362 -0.4711 -0.2646 224ILE CD 8199 3.430 5.015 7.441 0.4718 -0.0753 -0.2153 224ILE HD1 8200 3.512 4.941 7.450 1.0918 0.5912 -0.3470 224ILE HD2 8201 3.470 5.111 7.481 2.3061 -0.7078 -0.4438 224ILE HD3 8202 3.407 5.016 7.332 2.8437 0.1944 -0.7603 224ILE C 8203 2.931 5.053 7.585 0.0169 -0.3313 -0.1094 224ILE O 8204 2.903 5.128 7.683 0.6075 0.1040 0.0018 225ALA N 8205 2.854 5.047 7.468 -0.7861 -0.1015 0.2466 225ALA HN 8206 2.866 4.988 7.389 0.3021 0.2133 0.1507 225ALA CA 8207 2.739 5.128 7.464 -0.6562 0.3053 -0.0907 225ALA HA 8208 2.755 5.230 7.495 0.0565 0.5477 -1.2192 225ALA CB 8209 2.682 5.129 7.324 0.0265 -0.9841 -0.2792 225ALA HB1 8210 2.654 5.025 7.299 -0.6433 -1.3294 1.7360 225ALA HB2 8211 2.755 5.164 7.247 -0.9947 -1.5491 -1.5506 225ALA HB3 8212 2.601 5.205 7.321 -1.8313 -2.8897 -0.2855 225ALA C 8213 2.625 5.083 7.561 0.2455 0.3957 0.6384 225ALA O 8214 2.552 5.162 7.611 0.4282 -0.1457 0.2585 226GLN N 8215 2.608 4.951 7.590 0.4020 0.2019 0.1064 226GLN HN 8216 2.653 4.892 7.523 -0.6719 -1.2411 0.6207 226GLN CA 8217 2.523 4.887 7.689 0.3586 0.4922 -0.1779 226GLN HA 8218 2.421 4.922 7.692 0.3004 0.6109 -1.9837 226GLN CB 8219 2.529 4.735 7.663 0.7617 0.0506 -0.4225 226GLN HB1 8220 2.497 4.676 7.752 0.6582 0.9609 0.1534 226GLN HB2 8221 2.632 4.697 7.645 0.6332 -0.7498 0.4471 226GLN CG 8222 2.435 4.705 7.546 -0.2340 0.1040 -0.5605 226GLN HG1 8223 2.471 4.610 7.500 -3.7256 -1.3816 -0.5115 226GLN HG2 8224 2.463 4.784 7.473 -0.6911 -0.8972 -1.8636 226GLN CD 8225 2.286 4.684 7.575 -0.2499 -0.2968 -0.3481 226GLN OE1 8226 2.250 4.614 7.672 0.2006 -0.6070 0.2267 226GLN NE2 8227 2.197 4.737 7.487 0.1070 -0.5372 0.1995 226GLN HE21 8228 2.101 4.712 7.476 0.2994 -0.1932 -3.2254 226GLN HE22 8229 2.237 4.784 7.409 -0.7926 0.5695 0.3830 226GLN C 8230 2.570 4.922 7.831 0.7397 0.5405 0.3951 226GLN O 8231 2.488 4.946 7.923 -0.2583 -0.0798 0.4223 227THR N 8232 2.699 4.926 7.861 -0.0337 0.7644 0.5531 227THR HN 8233 2.759 4.899 7.786 -1.2914 0.4695 -0.3727 227THR CA 8234 2.755 4.959 7.990 -0.0706 0.0229 -0.2590 227THR HA 8235 2.718 4.888 8.062 3.6257 -0.5086 1.3621 227THR CB 8236 2.905 4.929 7.980 -0.1075 0.5251 -0.4372 227THR HB 8237 2.961 4.980 7.898 -0.1818 -1.4443 -1.7734 227THR OG1 8238 2.932 4.787 7.971 0.4613 -0.7901 -0.4961 227THR HG1 8239 2.915 4.778 7.877 -1.2878 0.4149 -0.3685 227THR CG2 8240 2.975 4.977 8.112 -0.3352 0.6356 0.2669 227THR HG21 8241 3.018 5.078 8.095 -1.0109 0.7199 -1.0730 227THR HG22 8242 3.064 4.919 8.145 -0.3732 -0.3080 -1.1846 227THR HG23 8243 2.910 4.979 8.202 0.3437 -2.1571 0.9428 227THR C 8244 2.722 5.101 8.022 -0.0033 0.9535 -0.2929 227THR O 8245 2.678 5.134 8.132 0.6165 -0.4894 0.4260 228ILE N 8246 2.741 5.190 7.926 -0.1568 -0.3470 0.3769 228ILE HN 8247 2.782 5.171 7.837 0.5327 1.7181 0.2044 228ILE CA 8248 2.707 5.331 7.947 0.4214 0.3338 0.0835 228ILE HA 8249 2.769 5.365 8.029 0.5455 0.3982 -0.0361 228ILE CB 8250 2.743 5.421 7.826 0.4938 -0.0144 -0.5694 228ILE HB 8251 2.716 5.364 7.735 1.6906 1.8135 -2.1489 228ILE CG2 8252 2.669 5.555 7.822 -0.2138 0.4299 0.0940 228ILE HG21 8253 2.698 5.617 7.909 -1.8028 2.0520 -0.4612 228ILE HG22 8254 2.559 5.547 7.809 -0.4099 0.5902 1.4921 228ILE HG23 8255 2.697 5.611 7.731 0.2754 1.1664 0.6879 228ILE CG1 8256 2.898 5.446 7.839 -0.7524 -0.0670 -0.1753 228ILE HG11 8257 2.954 5.360 7.881 2.1971 1.1913 -1.2782 228ILE HG12 8258 2.921 5.533 7.904 1.0034 0.4636 -1.4400 228ILE CD 8259 2.949 5.465 7.693 -0.2882 0.1468 -0.1571 228ILE HD1 8260 2.938 5.367 7.642 -1.8298 -0.2289 0.8019 228ILE HD2 8261 3.054 5.497 7.681 -1.1658 3.1441 -0.6205 228ILE HD3 8262 2.898 5.549 7.641 0.8544 1.1652 0.3151 228ILE C 8263 2.562 5.360 7.992 0.6086 -0.5637 -0.7316 228ILE O 8264 2.530 5.424 8.095 -0.2407 -0.0651 0.5005 229ALA N 8265 2.471 5.300 7.916 -0.1851 0.3140 -0.0708 229ALA HN 8266 2.500 5.241 7.842 0.9523 -0.5827 1.0397 229ALA CA 8267 2.330 5.313 7.927 -0.3534 -0.1122 0.4428 229ALA HA 8268 2.293 5.414 7.916 -1.8716 -0.6958 -0.0744 229ALA CB 8269 2.267 5.246 7.810 0.3875 0.8511 -0.0759 229ALA HB1 8270 2.298 5.144 7.780 -2.1416 0.9596 -3.7144 229ALA HB2 8271 2.277 5.300 7.714 0.9059 0.9756 0.0472 229ALA HB3 8272 2.156 5.244 7.808 0.3746 0.2747 -2.9005 229ALA C 8273 2.288 5.272 8.057 -0.5439 -0.3362 0.0632 229ALA O 8274 2.216 5.345 8.123 -0.9272 -0.2536 -0.0079 230GLY N 8275 2.333 5.157 8.106 -0.0464 -0.4876 0.0193 230GLY HN 8276 2.377 5.088 8.048 -0.1019 0.2823 -0.9654 230GLY CA 8277 2.297 5.104 8.236 0.4040 0.4093 0.0583 230GLY HA1 8278 2.343 5.008 8.253 -0.3062 0.3572 1.8435 230GLY HA2 8279 2.191 5.107 8.256 0.4230 -0.4655 0.3133 230GLY C 8280 2.346 5.170 8.360 -0.1989 -0.2512 0.2337 230GLY O 8281 2.278 5.193 8.456 0.2930 0.0554 -0.1086 231HSE N 8282 2.474 5.215 8.356 -0.0028 0.4250 0.0676 231HSE HN 8283 2.536 5.193 8.282 -1.3382 -0.3426 -0.8646 231HSE CA 8284 2.524 5.306 8.465 -0.4378 -0.2159 0.1826 231HSE HA 8285 2.503 5.261 8.561 0.1640 -1.1911 -0.1296 231HSE CB 8286 2.684 5.308 8.479 0.2288 0.3253 0.0025 231HSE HB1 8287 2.696 5.371 8.569 -3.3029 -0.8569 1.4486 231HSE HB2 8288 2.734 5.365 8.397 0.7501 -0.9689 -0.6016 231HSE ND1 8289 2.738 5.113 8.615 -0.3702 0.8495 0.5312 231HSE CG 8290 2.753 5.180 8.496 -0.0782 0.3687 0.2537 231HSE CE1 8291 2.815 5.000 8.599 -0.5964 0.5328 -0.7544 231HSE HE1 8292 2.824 4.927 8.680 0.3480 1.5682 0.1083 231HSE NE2 8293 2.877 5.002 8.478 0.7650 0.0612 -0.0747 231HSE HE2 8294 2.945 4.941 8.437 0.2418 -0.3837 -0.2867 231HSE CD2 8295 2.838 5.118 8.407 -0.4743 -0.0301 -1.4949 231HSE HD2 8296 2.876 5.162 8.316 0.6890 -1.0827 -1.5314 231HSE C 8297 2.454 5.442 8.469 -1.4412 -0.2266 -0.1383 231HSE O 8298 2.442 5.493 8.575 0.5632 -0.1225 -0.0592 232PHE N 8299 2.420 5.501 8.354 0.0130 -0.0375 0.0688 232PHE HN 8300 2.434 5.455 8.266 1.6620 -0.6757 0.6244 232PHE CA 8301 2.332 5.617 8.341 -0.4568 0.8158 0.0877 232PHE HA 8302 2.385 5.691 8.401 -0.5657 1.2044 -0.2895 232PHE CB 8303 2.330 5.668 8.189 -0.7284 -0.7586 0.0156 232PHE HB1 8304 2.319 5.589 8.113 -1.0732 -0.8477 0.1553 232PHE HB2 8305 2.432 5.706 8.167 -0.7622 -0.5403 0.2332 232PHE CG 8306 2.224 5.777 8.152 -0.0133 0.1977 0.0206 232PHE CD1 8307 2.242 5.910 8.193 -0.8584 0.1894 0.4285 232PHE HD1 8308 2.334 5.932 8.246 -1.3807 1.4020 0.8903 232PHE CE1 8309 2.158 6.018 8.158 -0.2603 -0.2403 0.0320 232PHE HE1 8310 2.177 6.122 8.178 1.5113 -0.2812 -1.1479 232PHE CZ 8311 2.042 5.986 8.083 -0.2848 0.6140 -0.4162 232PHE HZ 8312 1.976 6.064 8.048 -1.4156 1.5460 3.3899 232PHE CD2 8313 2.106 5.749 8.083 0.4017 0.2892 -0.2423 232PHE HD2 8314 2.084 5.646 8.059 -0.0669 0.1460 0.7753 232PHE CE2 8315 2.012 5.854 8.050 0.2026 -0.1275 0.0911 232PHE HE2 8316 1.917 5.846 7.999 0.8549 3.0538 -1.8917 232PHE C 8317 2.191 5.605 8.400 -0.0747 0.3321 -0.4864 232PHE O 8318 2.145 5.691 8.472 -0.0914 0.3601 -0.4272 233ARG N 8319 2.127 5.492 8.368 0.0057 -0.2038 -0.2206 233ARG HN 8320 2.172 5.422 8.313 -1.1974 -1.3847 0.2306 233ARG CA 8321 1.996 5.445 8.416 -0.2025 -0.1051 -0.8637 233ARG HA 8322 1.918 5.516 8.392 2.4677 3.4872 0.2975 233ARG CB 8323 1.951 5.307 8.350 0.2127 -0.3819 0.6593 233ARG HB1 8324 1.854 5.287 8.401 1.5454 0.5719 3.8081 233ARG HB2 8325 2.027 5.229 8.374 2.5406 0.9072 -1.9547 233ARG CG 8326 1.909 5.302 8.197 1.1497 0.2414 0.2995 233ARG HG1 8327 1.873 5.198 8.179 0.7276 0.2018 1.2881 233ARG HG2 8328 1.982 5.341 8.123 1.6714 -0.7652 0.2653 233ARG CD 8329 1.790 5.400 8.164 -0.5171 0.2630 -0.7543 233ARG HD1 8330 1.818 5.507 8.177 -0.0045 -0.1554 2.4010 233ARG HD2 8331 1.707 5.370 8.232 -0.1560 -1.2336 -0.9591 233ARG NE 8332 1.752 5.375 8.021 0.8094 0.3143 0.3922 233ARG HE 8333 1.799 5.297 7.979 -0.0519 0.7365 -1.4533 233ARG CZ 8334 1.699 5.452 7.930 0.3576 -0.2070 -0.3024 233ARG NH1 8335 1.652 5.572 7.955 0.2453 -0.5818 -0.5461 233ARG HH11 8336 1.651 5.613 8.047 -1.2681 -1.7422 -0.0045 233ARG HH12 8337 1.604 5.616 7.879 -0.3756 1.0097 0.6816 233ARG NH2 8338 1.674 5.404 7.812 0.4143 -0.4188 0.1811 233ARG HH21 8339 1.717 5.317 7.789 -0.4415 -0.3796 -1.7434 233ARG HH22 8340 1.612 5.451 7.749 0.4461 0.2708 0.6597 233ARG C 8341 1.989 5.433 8.564 -0.8080 0.0208 0.2355 233ARG O 8342 1.888 5.459 8.618 0.2570 -0.3890 -0.3129 234LYS N 8343 2.098 5.390 8.633 0.7668 -0.8333 -0.0230 234LYS HN 8344 2.182 5.364 8.588 0.6144 -0.7542 -0.3598 234LYS CA 8345 2.103 5.387 8.780 -0.3115 0.3556 0.0359 234LYS HA 8346 2.008 5.388 8.832 0.1214 2.7752 0.9276 234LYS CB 8347 2.182 5.263 8.815 0.2273 -0.5754 0.0089 234LYS HB1 8348 2.202 5.264 8.924 0.9977 1.4915 -0.0938 234LYS HB2 8349 2.282 5.275 8.768 1.2898 1.2583 2.5073 234LYS CG 8350 2.125 5.132 8.760 -0.3044 0.3651 0.8472 234LYS HG1 8351 2.117 5.121 8.650 -0.8948 0.6733 0.8524 234LYS HG2 8352 2.016 5.129 8.784 -0.8000 -2.1566 -1.2684 234LYS CD 8353 2.196 5.003 8.813 0.1485 -0.3988 -0.1977 234LYS HD1 8354 2.122 4.920 8.818 1.0963 -1.3495 -1.3097 234LYS HD2 8355 2.237 5.011 8.916 0.4444 1.1387 -0.4100 234LYS CE 8356 2.295 4.945 8.710 -0.0381 -0.3294 0.0814 234LYS HE1 8357 2.381 5.015 8.706 -0.0320 -0.2863 0.7915 234LYS HE2 8358 2.266 4.938 8.603 0.6286 0.7607 -0.1882 234LYS NZ 8359 2.348 4.819 8.764 0.5988 0.2974 -0.3125 234LYS HZ1 8360 2.340 4.820 8.867 2.8700 -0.7819 -0.0754 234LYS HZ2 8361 2.450 4.810 8.746 0.8169 1.7686 0.0470 234LYS HZ3 8362 2.281 4.746 8.729 0.2347 0.7829 -0.6422 234LYS C 8363 2.180 5.505 8.850 -0.4410 -0.1332 0.5616 234LYS O 8364 2.212 5.504 8.967 -0.4957 -0.4580 0.3072 235GLU N 8365 2.215 5.609 8.770 1.0609 0.1658 -0.3760 235GLU HN 8366 2.173 5.610 8.679 -0.7746 -1.2145 0.3939 235GLU CA 8367 2.278 5.730 8.822 -0.3917 -0.6432 0.1060 235GLU HA 8368 2.279 5.802 8.741 -0.0615 0.7507 1.2913 235GLU CB 8369 2.198 5.806 8.925 -0.1002 -0.2184 -0.1214 235GLU HB1 8370 2.264 5.888 8.962 1.3752 -1.2509 -0.3752 235GLU HB2 8371 2.171 5.755 9.020 0.4174 1.2278 0.8495 235GLU CG 8372 2.069 5.867 8.869 -0.1450 -1.0486 0.5084 235GLU HG1 8373 2.003 5.783 8.839 -0.9299 -0.1303 -0.4538 235GLU HG2 8374 2.096 5.925 8.778 -2.8142 -0.1895 0.1695 235GLU CD 8375 1.992 5.959 8.962 -1.1663 0.4159 -0.3928 235GLU OE1 8376 2.062 6.042 9.026 0.1164 0.5664 0.3005 235GLU OE2 8377 1.867 5.948 8.976 -0.5361 -0.7388 0.8291 235GLU C 8378 2.424 5.708 8.866 -0.6341 0.4222 -0.3850 235GLU O 8379 2.475 5.760 8.961 -0.5936 0.4417 0.4552 236ARG N 8380 2.503 5.623 8.788 -0.1572 0.0707 0.2646 236ARG HN 8381 2.455 5.575 8.715 -1.4259 1.1312 0.3581 236ARG CA 8382 2.642 5.593 8.817 -0.3078 0.0782 -0.5817 236ARG HA 8383 2.680 5.660 8.892 2.3950 1.8318 -3.2868 236ARG CB 8384 2.648 5.440 8.858 -0.8309 0.7039 0.1194 236ARG HB1 8385 2.740 5.390 8.820 -0.7054 0.7308 0.3866 236ARG HB2 8386 2.560 5.391 8.813 1.2850 -1.9950 -1.4114 236ARG CG 8387 2.652 5.416 9.011 0.2120 -0.2846 0.6195 236ARG HG1 8388 2.751 5.447 9.049 0.4040 3.2246 -2.1749 236ARG HG2 8389 2.628 5.308 9.013 0.9251 -0.5671 -2.1914 236ARG CD 8390 2.536 5.485 9.088 -0.6821 0.1719 -1.1459 236ARG HD1 8391 2.448 5.479 9.020 -1.0946 -0.8276 -0.5506 236ARG HD2 8392 2.550 5.594 9.102 -1.6224 0.4459 -2.2271 236ARG NE 8393 2.511 5.404 9.211 -0.6807 0.4562 0.1146 236ARG HE 8394 2.427 5.349 9.210 -0.6097 0.3510 -0.0677 236ARG CZ 8395 2.568 5.419 9.329 -0.0658 -0.6454 -0.4880 236ARG NH1 8396 2.670 5.496 9.350 0.3187 0.2164 -0.3658 236ARG HH11 8397 2.713 5.548 9.276 1.5393 2.1019 1.5314 236ARG HH12 8398 2.694 5.526 9.443 1.3980 2.7144 -1.3709 236ARG NH2 8399 2.525 5.344 9.429 0.3566 0.0216 -0.1919 236ARG HH21 8400 2.577 5.344 9.515 1.8127 0.0692 -1.0326 236ARG HH22 8401 2.470 5.266 9.397 -0.6621 -0.1038 1.7047 236ARG C 8402 2.738 5.626 8.706 -0.1411 -0.2065 0.0206 236ARG O 8403 2.852 5.579 8.707 -0.0092 0.2311 -0.0804 237ILE N 8404 2.699 5.711 8.609 -0.2272 0.1815 -0.3425 237ILE HN 8405 2.616 5.764 8.627 0.0793 0.6952 -0.4272 237ILE CA 8406 2.773 5.738 8.490 0.0332 -0.2953 0.7788 237ILE HA 8407 2.822 5.648 8.454 0.1207 -0.5081 1.4163 237ILE CB 8408 2.678 5.782 8.378 -0.1061 0.1897 -1.1134 237ILE HB 8409 2.596 5.707 8.382 -1.1008 1.2983 0.3923 237ILE CG2 8410 2.615 5.918 8.406 -0.0703 0.6626 -0.0104 237ILE HG21 8411 2.691 5.995 8.380 1.7910 -0.7873 0.8874 237ILE HG22 8412 2.587 5.931 8.513 0.4052 2.5041 -0.0741 237ILE HG23 8413 2.520 5.945 8.356 -0.9990 1.3009 1.9803 237ILE CG1 8414 2.736 5.774 8.236 0.4373 0.5345 0.4903 237ILE HG11 8415 2.816 5.851 8.233 1.1687 -0.2370 -1.1531 237ILE HG12 8416 2.654 5.802 8.166 -0.0768 -0.4601 0.6808 237ILE CD 8417 2.815 5.650 8.192 0.3790 -0.9520 -0.0447 237ILE HD1 8418 2.908 5.640 8.253 1.0515 -0.5299 -0.9742 237ILE HD2 8419 2.848 5.652 8.086 -1.7261 2.7664 -0.7966 237ILE HD3 8420 2.753 5.559 8.204 -0.8150 -0.1857 -0.2110 237ILE C 8421 2.886 5.837 8.515 -0.3920 -0.2521 -0.0022 237ILE O 8422 2.997 5.828 8.465 -0.1616 0.2781 0.0252 238GLU N 8423 2.871 5.936 8.611 0.3306 0.1354 0.3341 238GLU HN 8424 2.785 5.952 8.659 -0.2883 3.4669 -1.5993 238GLU CA 8425 2.981 6.025 8.653 -0.3131 -0.0400 -0.9044 238GLU HA 8426 2.994 6.085 8.564 -0.3375 -0.7224 -1.3714 238GLU CB 8427 2.934 6.125 8.761 -0.3433 0.7586 -0.1333 238GLU HB1 8428 3.023 6.166 8.814 0.1310 -0.5064 0.0779 238GLU HB2 8429 2.876 6.065 8.834 1.2226 0.6968 1.1008 238GLU CG 8430 2.847 6.233 8.702 -0.4439 0.1139 0.2791 238GLU HG1 8431 2.774 6.192 8.629 -0.3006 0.2846 0.0383 238GLU HG2 8432 2.908 6.294 8.633 -2.5997 -1.9530 -3.8250 238GLU CD 8433 2.778 6.323 8.805 0.1718 0.2168 -0.1454 238GLU OE1 8434 2.783 6.294 8.929 0.3476 -0.2814 -0.0982 238GLU OE2 8435 2.698 6.412 8.767 0.4806 -0.2736 0.6368 238GLU C 8436 3.104 5.941 8.694 0.0852 -0.3941 0.0396 238GLU O 8437 3.215 5.970 8.655 -0.0278 -0.2202 0.2367 239GLY N 8438 3.086 5.840 8.783 0.2037 0.2998 -0.3160 239GLY HN 8439 3.001 5.821 8.831 1.2838 -0.7527 1.2503 239GLY CA 8440 3.196 5.772 8.858 0.1686 0.3228 0.7347 239GLY HA1 8441 3.149 5.721 8.941 0.1515 -1.3485 -0.2430 239GLY HA2 8442 3.267 5.847 8.888 -0.2310 2.6497 -3.3448 239GLY C 8443 3.265 5.678 8.764 0.1603 -0.3360 -0.6623 239GLY O 8444 3.386 5.658 8.779 0.0851 0.0450 -0.2124 240LEU N 8445 3.200 5.626 8.656 0.2236 0.4385 -0.0937 240LEU HN 8446 3.101 5.633 8.670 0.0688 0.7287 -1.2585 240LEU CA 8447 3.259 5.564 8.540 0.1209 -0.1864 0.1480 240LEU HA 8448 3.318 5.487 8.587 -2.9115 -2.4087 0.6669 240LEU CB 8449 3.154 5.495 8.452 0.6347 -0.2947 -0.3251 240LEU HB1 8450 3.067 5.559 8.425 1.2252 1.2583 1.2585 240LEU HB2 8451 3.108 5.420 8.520 -1.6979 2.8859 1.9370 240LEU CG 8452 3.206 5.414 8.332 -0.5336 -0.1496 -0.0267 240LEU HG 8453 3.236 5.489 8.256 -1.1641 0.7930 0.6508 240LEU CD1 8454 3.328 5.318 8.370 0.5400 -0.0875 -0.7008 240LEU HD11 8455 3.301 5.259 8.460 1.9561 -0.8043 -0.7191 240LEU HD12 8456 3.421 5.376 8.387 0.9399 -0.7731 -0.5084 240LEU HD13 8457 3.350 5.252 8.283 0.8056 1.2766 -1.6933 240LEU CD2 8458 3.094 5.329 8.274 -0.5522 -0.1322 0.1979 240LEU HD21 8459 3.146 5.307 8.179 0.6377 1.8602 0.3350 240LEU HD22 8460 3.008 5.397 8.256 0.0798 0.6905 0.2229 240LEU HD23 8461 3.071 5.245 8.343 -2.1490 0.6276 0.6349 240LEU C 8462 3.339 5.665 8.454 -0.6352 0.9194 0.3131 240LEU O 8463 3.456 5.644 8.407 0.1427 -0.7519 0.6322 241ARG N 8464 3.282 5.781 8.415 -0.1334 -0.4982 -0.4415 241ARG HN 8465 3.189 5.799 8.446 0.4328 0.9364 0.5461 241ARG CA 8466 3.350 5.892 8.347 -0.0782 0.3766 0.2096 241ARG HA 8467 3.397 5.848 8.261 1.2248 -1.2213 1.6911 241ARG CB 8468 3.252 6.002 8.307 0.0885 -0.4079 -0.3228 241ARG HB1 8469 3.209 6.061 8.390 1.3023 1.1438 -0.7408 241ARG HB2 8470 3.155 5.970 8.263 0.8834 -1.3044 -1.5016 241ARG CG 8471 3.318 6.099 8.202 0.2643 0.3255 -0.4676 241ARG HG1 8472 3.374 6.039 8.128 -0.1180 -0.0485 -0.4558 241ARG HG2 8473 3.393 6.160 8.258 -0.3192 -0.3454 1.1052 241ARG CD 8474 3.212 6.187 8.135 0.4750 -0.8836 -0.7572 241ARG HD1 8475 3.180 6.266 8.206 -1.7429 -2.0998 -0.3003 241ARG HD2 8476 3.117 6.138 8.103 0.0873 -0.3515 -0.4369 241ARG NE 8477 3.281 6.258 8.025 -0.5134 -0.1804 -0.2806 241ARG HE 8478 3.357 6.213 7.979 0.7591 -0.3757 1.8873 241ARG CZ 8479 3.246 6.378 7.971 0.3360 -0.2346 0.2143 241ARG NH1 8480 3.130 6.440 8.000 -0.0087 0.5079 -0.7967 241ARG HH11 8481 3.060 6.387 8.048 1.4314 -0.5961 0.1911 241ARG HH12 8482 3.107 6.531 7.968 -1.0738 -0.2417 -2.2862 241ARG NH2 8483 3.333 6.428 7.883 -0.2241 -0.2903 -0.2033 241ARG HH21 8484 3.422 6.383 7.874 0.9542 1.9083 -0.0375 241ARG HH22 8485 3.310 6.509 7.829 -2.0378 -1.7417 -1.7602 241ARG C 8486 3.472 5.949 8.423 0.1766 0.4034 -0.5916 241ARG O 8487 3.577 5.979 8.364 0.4023 0.5942 0.6267 242LYS N 8488 3.461 5.971 8.558 -0.2539 -0.8233 -0.6420 242LYS HN 8489 3.368 5.972 8.595 0.4874 2.1428 1.4645 242LYS CA 8490 3.575 6.014 8.645 0.5905 -0.2965 -0.4906 242LYS HA 8491 3.618 6.107 8.613 -0.6437 0.1991 -0.7648 242LYS CB 8492 3.526 6.032 8.788 0.0121 -0.1377 -0.0627 242LYS HB1 8493 3.524 5.928 8.825 0.2303 -0.7399 -1.6565 242LYS HB2 8494 3.428 6.084 8.788 0.3365 0.7107 -3.2089 242LYS CG 8495 3.628 6.110 8.878 -0.1961 0.1056 -0.4436 242LYS HG1 8496 3.725 6.057 8.867 1.0593 2.4635 -1.5094 242LYS HG2 8497 3.589 6.099 8.982 -1.6606 -1.0526 -1.0817 242LYS CD 8498 3.635 6.262 8.851 0.0367 0.0145 -0.7896 242LYS HD1 8499 3.534 6.298 8.880 0.6540 1.3024 -0.1636 242LYS HD2 8500 3.639 6.273 8.741 -2.5167 -1.8343 -1.1416 242LYS CE 8501 3.759 6.345 8.905 0.3925 -0.0823 -0.4011 242LYS HE1 8502 3.739 6.453 8.892 2.3647 0.1497 -1.8526 242LYS HE2 8503 3.849 6.321 8.845 -0.7992 -1.8381 -1.6205 242LYS NZ 8504 3.770 6.335 9.051 -0.3198 0.3350 0.7841 242LYS HZ1 8505 3.677 6.319 9.095 0.6606 -2.8879 1.9708 242LYS HZ2 8506 3.808 6.424 9.089 -0.6538 0.5787 0.5499 242LYS HZ3 8507 3.829 6.255 9.081 -1.1214 0.0796 1.7341 242LYS C 8508 3.691 5.922 8.640 -0.6681 -0.2092 0.2792 242LYS O 8509 3.807 5.963 8.635 0.0311 -0.1071 -1.3222 243ARG N 8510 3.671 5.793 8.637 0.9733 -0.4776 -0.2694 243ARG HN 8511 3.576 5.763 8.626 -0.3673 2.1558 2.5604 243ARG CA 8512 3.765 5.689 8.660 -0.5183 -0.9165 0.0083 243ARG HA 8513 3.860 5.732 8.687 -0.6039 -2.0766 2.4045 243ARG CB 8514 3.730 5.611 8.787 0.2420 0.2277 0.5541 243ARG HB1 8515 3.799 5.525 8.804 1.4236 1.2339 1.0060 243ARG HB2 8516 3.634 5.558 8.772 1.1135 -0.7773 -2.1491 243ARG CG 8517 3.743 5.700 8.915 -0.1349 -0.8589 0.4634 243ARG HG1 8518 3.699 5.642 8.999 0.8415 -3.1883 -0.5587 243ARG HG2 8519 3.691 5.798 8.906 -0.9527 -1.4010 -1.3017 243ARG CD 8520 3.889 5.741 8.967 0.5940 0.1544 0.5517 243ARG HD1 8521 3.924 5.826 8.904 2.2122 -1.6678 -1.1423 243ARG HD2 8522 3.959 5.654 8.962 1.9093 1.1606 0.7870 243ARG NE 8523 3.886 5.771 9.112 -0.2297 0.7845 0.3129 243ARG HE 8524 3.801 5.800 9.154 -1.0019 -0.6261 -0.2082 243ARG CZ 8525 3.989 5.818 9.182 -0.2447 0.0078 0.1401 243ARG NH1 8526 4.115 5.791 9.153 -0.1466 0.0013 -0.4984 243ARG HH11 8527 4.118 5.748 9.062 -4.0493 -0.2656 -0.6797 243ARG HH12 8528 4.189 5.839 9.200 1.1288 -2.4035 0.1136 243ARG NH2 8529 3.964 5.883 9.291 0.3579 -0.1270 -0.4010 243ARG HH21 8530 3.870 5.889 9.324 -0.1717 0.5398 -1.9832 243ARG HH22 8531 4.041 5.903 9.353 0.0629 0.3066 -0.1652 243ARG C 8532 3.798 5.604 8.536 -0.1890 -0.4501 0.1510 243ARG O 8533 3.880 5.515 8.539 -0.4569 -0.2900 0.3877 244ARG N 8534 3.740 5.648 8.424 -0.1348 -0.2064 0.0844 244ARG HN 8535 3.653 5.696 8.432 -1.8030 -2.7750 -1.5040 244ARG CA 8536 3.782 5.618 8.293 1.1423 0.2027 -0.3557 244ARG HA 8537 3.880 5.575 8.282 1.0542 0.1165 -0.8339 244ARG CB 8538 3.692 5.506 8.236 -0.4172 0.0535 0.3362 244ARG HB1 8539 3.703 5.497 8.126 0.1444 2.6401 0.1027 244ARG HB2 8540 3.589 5.542 8.256 0.4420 2.2479 1.1590 244ARG CG 8541 3.721 5.367 8.299 -0.2653 -0.3670 -0.1267 244ARG HG1 8542 3.651 5.287 8.267 0.1362 -0.6331 -0.3496 244ARG HG2 8543 3.709 5.385 8.408 2.2442 -0.2051 0.1921 244ARG CD 8544 3.852 5.298 8.280 -0.1547 0.0351 0.5583 244ARG HD1 8545 3.926 5.369 8.322 0.9114 -1.3493 1.1132 244ARG HD2 8546 3.866 5.276 8.172 -0.8074 -2.6813 0.9543 244ARG NE 8547 3.851 5.169 8.358 0.7845 -0.4553 0.8024 244ARG HE 8548 3.763 5.126 8.378 1.7123 -2.4052 0.9297 244ARG CZ 8549 3.948 5.114 8.431 -1.0049 -0.4377 -0.0740 244ARG NH1 8550 4.078 5.142 8.428 0.7288 -0.6774 0.0231 244ARG HH11 8551 4.110 5.189 8.346 -2.0057 -1.1903 -1.4414 244ARG HH12 8552 4.147 5.078 8.461 0.7113 -0.7618 -0.1041 244ARG NH2 8553 3.910 5.014 8.506 0.1181 -0.2699 -0.0219 244ARG HH21 8554 3.814 5.013 8.535 0.2999 -1.3337 0.5842 244ARG HH22 8555 3.983 4.965 8.554 -0.7253 -1.7293 -0.1779 244ARG C 8556 3.785 5.742 8.209 0.3090 0.2964 0.5918 244ARG O 8557 3.695 5.775 8.134 0.1447 0.0651 0.2732 245ARG N 8558 3.902 5.812 8.211 -0.1479 -0.1204 0.1763 245ARG HN 8559 3.971 5.788 8.278 -0.9530 -1.2186 0.6348 245ARG CA 8560 3.941 5.908 8.109 0.9704 0.5095 -0.1088 245ARG HA 8561 3.860 5.978 8.107 0.0736 -0.3065 2.9888 245ARG CB 8562 4.062 5.996 8.151 0.0974 -0.3560 -0.5065 245ARG HB1 8563 4.091 6.036 8.051 -1.7981 1.1124 -0.5389 245ARG HB2 8564 4.145 5.936 8.194 -2.0531 -2.9447 0.2764 245ARG CG 8565 4.023 6.108 8.248 -0.6041 0.4171 0.3256 245ARG HG1 8566 3.960 6.188 8.204 0.0212 1.3609 1.1018 245ARG HG2 8567 4.118 6.161 8.271 -0.4128 -0.3569 1.3572 245ARG CD 8568 3.950 6.061 8.374 0.3505 0.2048 0.0688 245ARG HD1 8569 4.022 5.994 8.427 -0.6170 0.6920 2.1132 245ARG HD2 8570 3.850 6.017 8.358 0.2874 0.1915 0.4926 245ARG NE 8571 3.930 6.173 8.467 0.3877 0.1208 0.1349 245ARG HE 8572 3.984 6.176 8.550 2.8295 2.9012 -1.3612 245ARG CZ 8573 3.827 6.249 8.452 0.4562 -0.3017 -0.4393 245ARG NH1 8574 3.743 6.244 8.354 0.3315 0.1916 -0.3179 245ARG HH11 8575 3.747 6.180 8.277 -0.6322 -1.1083 0.6710 245ARG HH12 8576 3.674 6.315 8.346 0.3463 0.1932 -0.4376 245ARG NH2 8577 3.804 6.348 8.533 0.2884 -0.4053 -0.6386 245ARG HH21 8578 3.886 6.380 8.579 0.0199 -0.9580 0.2411 245ARG HH22 8579 3.733 6.415 8.510 -0.8050 -1.1529 0.4211 245ARG C 8580 3.946 5.856 7.968 -0.4301 0.1249 0.9587 245ARG O 8581 4.008 5.752 7.944 -0.5547 0.1760 -0.7775 246LEU N 8582 3.889 5.930 7.869 0.4652 0.0240 0.2066 246LEU HN 8583 3.850 6.020 7.886 1.0068 0.2589 0.2339 246LEU CA 8584 3.872 5.892 7.733 -0.3385 0.1504 0.3637 246LEU HA 8585 3.850 5.990 7.693 0.1814 1.3429 2.7970 246LEU CB 8586 4.003 5.837 7.670 0.1103 0.4210 0.7604 246LEU HB1 8587 3.979 5.807 7.565 -2.1341 -1.7638 1.8009 246LEU HB2 8588 4.029 5.741 7.719 1.1415 0.7318 0.8571 246LEU CG 8589 4.136 5.918 7.681 0.0261 0.3034 -0.1360 246LEU HG 8590 4.133 5.986 7.768 -3.4172 -0.2260 0.2954 246LEU CD1 8591 4.262 5.830 7.682 -0.3276 -0.1112 0.1915 246LEU HD11 8592 4.257 5.759 7.596 0.7357 0.8612 -0.6967 246LEU HD12 8593 4.282 5.776 7.777 -2.2466 -0.1451 0.6271 246LEU HD13 8594 4.345 5.901 7.666 -0.7013 0.7538 1.8973 246LEU CD2 8595 4.145 6.015 7.566 -0.3791 -0.0632 0.2392 246LEU HD21 8596 4.063 6.088 7.556 -0.2081 0.1675 0.5037 246LEU HD22 8597 4.151 5.957 7.472 0.0836 -1.7166 1.2425 246LEU HD23 8598 4.240 6.073 7.571 1.6884 -3.0352 -0.8993 246LEU C 8599 3.754 5.796 7.708 0.0698 -0.0544 -0.2707 246LEU O 8600 3.766 5.681 7.662 -0.4425 -0.2593 -0.1966 247LEU N 8601 3.636 5.838 7.758 0.2013 -0.2343 -0.0007 247LEU HN 8602 3.622 5.921 7.811 1.3241 -1.1096 1.7943 247LEU CA 8603 3.512 5.759 7.748 -0.0928 0.4188 -0.5650 247LEU HA 8604 3.546 5.659 7.727 1.7673 0.3558 2.3346 247LEU CB 8605 3.443 5.769 7.884 0.1904 0.5107 -0.4248 247LEU HB1 8606 3.411 5.875 7.894 0.4708 0.8874 -2.8058 247LEU HB2 8607 3.506 5.751 7.973 -0.1052 -0.2641 -0.3585 247LEU CG 8608 3.314 5.683 7.905 -0.5490 0.1307 -0.1919 247LEU HG 8609 3.256 5.686 7.811 -1.1230 -1.5528 0.0779 247LEU CD1 8610 3.346 5.537 7.942 0.2823 -0.0430 0.4101 247LEU HD11 8611 3.421 5.505 7.867 0.4327 0.4878 0.3233 247LEU HD12 8612 3.261 5.468 7.926 0.3928 0.0564 -0.6501 247LEU HD13 8613 3.392 5.524 8.042 1.2794 1.7263 0.2316 247LEU CD2 8614 3.231 5.728 8.029 0.1506 -0.2033 -0.2055 247LEU HD21 8615 3.247 5.838 8.028 2.5642 -0.5055 -0.7536 247LEU HD22 8616 3.268 5.690 8.126 1.4885 0.3790 -0.4623 247LEU HD23 8617 3.122 5.711 8.015 -0.2984 1.7936 0.5228 247LEU C 8618 3.426 5.791 7.632 -0.2688 0.7610 0.5683 247LEU O 8619 3.407 5.701 7.541 -0.2252 -0.4086 0.2451 248SER N 8620 3.392 5.925 7.613 0.1283 0.8251 -0.1741 248SER HN 8621 3.423 5.989 7.682 2.5019 0.0636 -0.4556 248SER CA 8622 3.314 5.986 7.513 -0.3522 0.2738 -0.0625 248SER HA 8623 3.213 5.948 7.522 0.0869 -0.4609 2.9897 248SER CB 8624 3.320 6.142 7.541 -0.7020 -0.0620 -0.7406 248SER HB1 8625 3.274 6.200 7.458 -1.2582 1.0195 0.2853 248SER HB2 8626 3.423 6.184 7.534 -1.0942 0.7063 -2.2742 248SER OG 8627 3.241 6.175 7.661 -0.6437 0.4812 0.3812 248SER HG1 8628 3.297 6.166 7.739 0.5363 -0.6906 -0.5599 248SER C 8629 3.359 5.954 7.374 0.5980 -0.7539 0.3647 248SER O 8630 3.281 5.911 7.290 0.3286 -1.2119 -1.1354 249ILE N 8631 3.491 5.967 7.345 0.2676 -0.3528 0.1588 249ILE HN 8632 3.555 6.005 7.411 0.4758 0.3222 -0.4268 249ILE CA 8633 3.548 5.953 7.218 0.3586 -0.1219 0.3533 249ILE HA 8634 3.496 6.023 7.155 0.3001 -0.0411 0.4931 249ILE CB 8635 3.697 5.989 7.226 -0.5202 0.1179 -0.6003 249ILE HB 8636 3.694 6.093 7.264 -0.3221 0.1598 -0.6961 249ILE CG2 8637 3.766 5.897 7.332 0.1515 -0.3987 0.1935 249ILE HG21 8638 3.701 5.874 7.419 -1.5922 -2.5585 -1.5483 249ILE HG22 8639 3.856 5.950 7.370 0.8142 -0.1686 -1.5997 249ILE HG23 8640 3.794 5.798 7.290 0.9285 0.5671 -1.6599 249ILE CG1 8641 3.757 5.986 7.083 -0.1981 -0.4141 0.2920 249ILE HG11 8642 3.727 5.901 7.019 1.4901 0.2447 -1.4776 249ILE HG12 8643 3.867 5.996 7.095 0.0133 -1.1546 -0.9555 249ILE CD 8644 3.721 6.105 6.989 -0.3143 0.0250 0.8043 249ILE HD1 8645 3.792 6.105 6.904 2.4556 -0.3921 2.9332 249ILE HD2 8646 3.714 6.206 7.037 1.0449 0.1699 0.7489 249ILE HD3 8647 3.615 6.096 6.960 -0.3220 1.8061 0.1504 249ILE C 8648 3.518 5.821 7.151 0.1867 -0.3251 0.8372 249ILE O 8649 3.492 5.821 7.031 0.1212 -0.1150 0.2958 250ILE N 8650 3.518 5.703 7.222 0.2483 0.2493 0.0454 250ILE HN 8651 3.502 5.718 7.320 -0.6916 2.2215 -0.3589 250ILE CA 8652 3.511 5.570 7.172 0.7506 0.7008 0.5305 250ILE HA 8653 3.588 5.548 7.100 -0.3270 -0.4323 -0.3221 250ILE CB 8654 3.542 5.467 7.287 0.0163 0.4637 0.0304 250ILE HB 8655 3.460 5.469 7.362 0.2049 -0.5653 0.2748 250ILE CG2 8656 3.547 5.319 7.236 0.5123 -0.0035 -0.7591 250ILE HG21 8657 3.451 5.285 7.191 -1.3918 2.1443 1.4085 250ILE HG22 8658 3.560 5.249 7.321 -1.4290 1.4226 0.7901 250ILE HG23 8659 3.623 5.306 7.155 -1.2907 0.4736 -2.6187 250ILE CG1 8660 3.672 5.499 7.366 -0.3855 0.7996 0.8191 250ILE HG11 8661 3.694 5.428 7.449 -0.8187 -0.2476 0.0657 250ILE HG12 8662 3.657 5.600 7.410 -2.6449 0.7783 0.2473 250ILE CD 8663 3.792 5.510 7.265 -0.8102 0.2531 -0.1904 250ILE HD1 8664 3.785 5.602 7.203 -0.1125 -0.6706 -1.7209 250ILE HD2 8665 3.793 5.425 7.193 2.3128 -0.0180 0.0385 250ILE HD3 8666 3.888 5.521 7.320 -0.3130 1.4291 -1.2467 250ILE C 8667 3.373 5.545 7.097 0.6903 0.0534 0.0850 250ILE O 8668 3.369 5.504 6.980 -0.5166 -0.9223 -0.8204 251VAL N 8669 3.256 5.581 7.156 -0.4605 0.4609 -0.3689 251VAL HN 8670 3.256 5.616 7.250 1.5201 -2.8168 1.0673 251VAL CA 8671 3.131 5.566 7.100 0.0558 -1.1706 0.4403 251VAL HA 8672 3.124 5.466 7.062 0.5983 -0.8938 -0.4107 251VAL CB 8673 3.018 5.576 7.206 -0.5163 -0.7046 -0.2962 251VAL HB 8674 2.919 5.597 7.160 -0.1269 0.3042 -0.7199 251VAL CG1 8675 3.022 5.456 7.303 0.1737 -0.4045 -0.6404 251VAL HG11 8676 2.979 5.363 7.258 -0.6999 -1.3335 1.9281 251VAL HG12 8677 2.952 5.480 7.386 1.4988 -2.0053 1.0236 251VAL HG13 8678 3.125 5.429 7.333 -0.6365 -0.8331 2.0483 251VAL CG2 8679 3.037 5.705 7.289 -0.4351 0.2914 0.2039 251VAL HG21 8680 3.136 5.714 7.340 -0.7658 0.4441 0.8337 251VAL HG22 8681 2.967 5.711 7.375 1.8509 0.3745 2.1460 251VAL HG23 8682 3.030 5.790 7.218 -0.3741 0.8287 0.8337 251VAL C 8683 3.098 5.644 6.974 -0.4176 -0.1115 -0.2437 251VAL O 8684 3.040 5.585 6.887 0.2149 -0.0932 0.2681 252VAL N 8685 3.133 5.775 6.970 0.5107 -0.4120 0.1431 252VAL HN 8686 3.164 5.818 7.053 1.7158 -0.4734 -0.2609 252VAL CA 8687 3.132 5.859 6.852 -0.6421 0.2100 0.6333 252VAL HA 8688 3.038 5.838 6.804 -0.0849 -0.4776 -0.2073 252VAL CB 8689 3.134 6.010 6.878 -0.5411 -0.6277 0.0549 252VAL HB 8690 3.034 6.019 6.925 -0.9522 -1.0935 -0.7248 252VAL CG1 8691 3.251 6.052 6.974 0.6748 0.1649 0.1050 252VAL HG11 8692 3.345 6.047 6.914 0.6628 -1.5342 0.1716 252VAL HG12 8693 3.255 5.998 7.071 -1.4067 1.1212 0.7699 252VAL HG13 8694 3.243 6.162 6.987 3.8769 0.3987 1.1848 252VAL CG2 8695 3.134 6.114 6.762 -0.5490 0.2717 0.3876 252VAL HG21 8696 3.166 6.215 6.794 4.4234 -1.3296 1.3081 252VAL HG22 8697 3.035 6.120 6.711 -0.8724 -0.7082 0.8753 252VAL HG23 8698 3.217 6.081 6.695 -0.4317 -0.9763 1.1117 252VAL C 8699 3.246 5.818 6.739 -0.0415 -0.9965 0.0874 252VAL O 8700 3.206 5.797 6.625 0.1768 -0.2520 0.0153 253LEU N 8701 3.376 5.803 6.782 -0.7916 -0.3216 -0.1845 253LEU HN 8702 3.412 5.807 6.875 3.5601 0.3195 -1.6703 253LEU CA 8703 3.481 5.767 6.691 0.4995 -0.7090 0.5410 253LEU HA 8704 3.496 5.832 6.606 2.9003 -2.8819 -0.8507 253LEU CB 8705 3.616 5.769 6.769 0.0533 -0.6211 0.0603 253LEU HB1 8706 3.606 5.698 6.854 0.1230 -0.4295 0.2302 253LEU HB2 8707 3.619 5.871 6.813 1.3886 0.5151 -2.4823 253LEU CG 8708 3.747 5.751 6.693 0.0747 0.6927 0.2937 253LEU HG 8709 3.737 5.655 6.637 -1.4817 -0.3405 2.1758 253LEU CD1 8710 3.767 5.870 6.600 0.2080 -0.3929 -0.1988 253LEU HD11 8711 3.715 5.854 6.503 -0.2163 0.6632 -0.1550 253LEU HD12 8712 3.875 5.859 6.574 -0.3357 -0.0906 -2.7763 253LEU HD13 8713 3.745 5.973 6.633 -0.3139 -0.0009 -1.7001 253LEU CD2 8714 3.871 5.737 6.784 0.0165 -0.4281 -0.3287 253LEU HD21 8715 3.873 5.638 6.835 0.7194 0.9084 2.4603 253LEU HD22 8716 3.886 5.821 6.855 0.5458 0.9673 -2.0078 253LEU HD23 8717 3.958 5.713 6.718 -0.7017 -2.0558 -0.7387 253LEU C 8718 3.462 5.629 6.630 -0.0098 -0.6723 0.3664 253LEU O 8719 3.485 5.616 6.514 0.4071 -0.1988 0.1879 254VAL N 8720 3.420 5.521 6.702 -0.5290 -0.2094 -0.8951 254VAL HN 8721 3.420 5.528 6.802 -0.9099 -2.4035 -0.6860 254VAL CA 8722 3.405 5.389 6.638 0.6341 -0.4711 0.9564 254VAL HA 8723 3.489 5.360 6.576 -0.3758 0.9891 -1.2179 254VAL CB 8724 3.390 5.280 6.737 -0.2706 0.2522 0.1907 254VAL HB 8725 3.314 5.317 6.811 -0.0794 -0.6351 0.8449 254VAL CG1 8726 3.361 5.141 6.676 0.1301 -0.3860 -0.3580 254VAL HG11 8727 3.256 5.147 6.641 -0.3127 0.1274 1.0017 254VAL HG12 8728 3.367 5.061 6.752 3.2681 0.6411 0.6419 254VAL HG13 8729 3.421 5.113 6.587 -0.9665 2.0906 -2.0225 254VAL CG2 8730 3.517 5.272 6.817 0.0288 0.0649 0.0447 254VAL HG21 8731 3.495 5.206 6.903 -0.2904 0.2393 0.1003 254VAL HG22 8732 3.551 5.369 6.858 -0.2878 1.4491 -2.7123 254VAL HG23 8733 3.593 5.222 6.753 -1.0920 -0.7452 -0.6938 254VAL C 8734 3.290 5.395 6.534 -0.3592 -0.5854 -0.0631 254VAL O 8735 3.306 5.351 6.420 -0.0883 0.4254 -0.1291 255VAL N 8736 3.171 5.455 6.564 0.1931 -0.0937 0.1792 255VAL HN 8737 3.145 5.499 6.650 -2.4268 1.2920 -1.1981 255VAL CA 8738 3.064 5.465 6.463 0.5796 0.1096 0.3304 255VAL HA 8739 3.063 5.363 6.427 -1.5698 0.6407 -1.3854 255VAL CB 8740 2.926 5.500 6.521 -0.5948 0.3878 -0.0784 255VAL HB 8741 2.947 5.570 6.605 0.0986 -1.7072 1.5782 255VAL CG1 8742 2.817 5.547 6.418 -0.1596 0.0688 -0.4506 255VAL HG11 8743 2.852 5.641 6.370 0.8312 -0.0838 -0.0565 255VAL HG12 8744 2.719 5.559 6.469 0.7753 -2.2013 2.1095 255VAL HG13 8745 2.805 5.462 6.347 3.4534 0.7063 -2.0531 255VAL CG2 8746 2.867 5.369 6.587 0.0899 -0.7934 0.7033 255VAL HG21 8747 2.930 5.325 6.668 -1.2286 -0.9261 1.6996 255VAL HG22 8748 2.846 5.287 6.516 -0.6756 0.3273 -0.4013 255VAL HG23 8749 2.773 5.406 6.633 -0.8651 -0.4775 -1.3947 255VAL C 8750 3.103 5.548 6.345 -0.1294 -0.1431 0.0375 255VAL O 8751 3.074 5.511 6.230 0.3862 0.0305 0.2105 256THR N 8752 3.170 5.661 6.369 -0.2678 -0.3651 -0.6059 256THR HN 8753 3.182 5.687 6.464 2.0985 0.6528 -1.1198 256THR CA 8754 3.210 5.752 6.265 0.5114 0.3060 0.1981 256THR HA 8755 3.128 5.785 6.203 2.0225 1.1133 -1.4762 256THR CB 8756 3.277 5.871 6.325 -0.1241 -0.2828 0.6449 256THR HB 8757 3.363 5.851 6.393 -0.9535 -1.8379 1.2729 256THR OG1 8758 3.187 5.946 6.398 -0.0957 0.1617 -0.0634 256THR HG1 8759 3.198 5.910 6.486 -1.3623 -1.0009 -0.3514 256THR CG2 8760 3.333 5.962 6.220 -0.1908 0.2255 -0.3479 256THR HG21 8761 3.254 5.981 6.145 -1.0592 0.7399 0.6856 256THR HG22 8762 3.431 5.940 6.172 0.5714 1.6946 0.4555 256THR HG23 8763 3.361 6.058 6.269 -1.2522 0.1012 0.5323 256THR C 8764 3.307 5.684 6.161 0.6621 0.1431 0.9426 256THR O 8765 3.286 5.687 6.037 -0.3785 -0.1360 0.2174 257PHE N 8766 3.417 5.624 6.212 -0.0288 -0.7762 -0.0272 257PHE HN 8767 3.427 5.620 6.311 -2.9952 -0.2914 0.3677 257PHE CA 8768 3.528 5.568 6.132 0.0303 -0.1680 0.0881 257PHE HA 8769 3.579 5.647 6.078 1.7407 -0.8308 0.6725 257PHE CB 8770 3.629 5.514 6.236 -0.6210 0.2176 0.9309 257PHE HB1 8771 3.595 5.438 6.311 0.5442 -0.2720 1.0019 257PHE HB2 8772 3.666 5.595 6.303 1.5243 0.3405 -0.3023 257PHE CG 8773 3.748 5.447 6.163 0.2236 0.8983 -0.1830 257PHE CD1 8774 3.751 5.306 6.149 -0.0461 -0.3260 -0.4766 257PHE HD1 8775 3.661 5.251 6.173 -0.4831 1.2207 1.7900 257PHE CE1 8776 3.877 5.247 6.135 0.1004 -0.3315 -0.0938 257PHE HE1 8777 3.883 5.140 6.125 -2.1819 -0.5575 0.4114 257PHE CZ 8778 3.996 5.325 6.103 0.4610 0.4882 -0.4899 257PHE HZ 8779 4.086 5.270 6.081 -0.1625 -0.6587 -0.2884 257PHE CD2 8780 3.860 5.522 6.148 -0.3859 -0.6784 0.2408 257PHE HD2 8781 3.860 5.629 6.164 2.5034 -0.3989 -0.8719 257PHE CE2 8782 3.990 5.466 6.127 0.3347 0.7612 0.4481 257PHE HE2 8783 4.083 5.520 6.115 1.5481 -1.2766 0.1734 257PHE C 8784 3.466 5.458 6.042 1.2616 0.2784 -0.2408 257PHE O 8785 3.511 5.436 5.930 1.1100 0.3630 0.1973 258ALA N 8786 3.366 5.381 6.092 -0.0871 -0.3489 0.7360 258ALA HN 8787 3.349 5.402 6.188 -2.0785 0.6125 0.2352 258ALA CA 8788 3.291 5.270 6.034 0.7674 -0.2641 1.0671 258ALA HA 8789 3.363 5.208 5.982 0.8864 0.4523 0.3471 258ALA CB 8790 3.237 5.186 6.139 -0.1022 -0.0353 0.6718 258ALA HB1 8791 3.167 5.244 6.203 -1.1066 -0.0564 -0.3874 258ALA HB2 8792 3.316 5.153 6.210 0.6494 -0.2042 -0.2278 258ALA HB3 8793 3.184 5.095 6.105 -3.1230 1.5367 0.7964 258ALA C 8794 3.197 5.327 5.931 0.5176 -0.0917 0.1644 258ALA O 8795 3.183 5.283 5.820 0.2175 -0.0761 0.4120 259LEU N 8796 3.123 5.434 5.957 0.0833 -0.2878 -0.4948 259LEU HN 8797 3.129 5.475 6.048 -0.3458 -0.8931 -0.1861 259LEU CA 8798 3.042 5.506 5.858 -0.1432 -0.5272 -0.8462 259LEU HA 8799 2.960 5.458 5.807 0.4591 -0.8341 -1.5520 259LEU CB 8800 2.965 5.621 5.921 -0.4485 -0.2718 0.8636 259LEU HB1 8801 2.919 5.680 5.839 0.5001 0.6394 0.9822 259LEU HB2 8802 3.032 5.682 5.985 2.9106 -1.5542 -1.1683 259LEU CG 8803 2.829 5.592 5.996 0.0248 0.0861 0.3358 259LEU HG 8804 2.857 5.532 6.085 -1.5274 -0.7573 0.2909 259LEU CD1 8805 2.771 5.728 6.046 0.0570 0.1337 1.5388 259LEU HD11 8806 2.736 5.783 5.956 1.1235 -1.3848 0.1485 259LEU HD12 8807 2.846 5.790 6.099 0.1324 0.7672 0.6989 259LEU HD13 8808 2.693 5.712 6.124 0.6963 1.3974 2.4816 259LEU CD2 8809 2.740 5.508 5.910 -0.2825 0.4986 0.4545 259LEU HD21 8810 2.778 5.406 5.891 0.5148 1.1408 -1.6742 259LEU HD22 8811 2.737 5.554 5.809 1.4088 0.9943 0.5996 259LEU HD23 8812 2.640 5.482 5.951 -0.0759 -0.3012 0.4651 259LEU C 8813 3.122 5.564 5.749 -0.1841 -0.1401 -0.2634 259LEU O 8814 3.093 5.538 5.630 0.3118 -0.4608 0.3426 260CYS N 8815 3.232 5.638 5.775 0.2219 -0.4855 0.6318 260CYS HN 8816 3.252 5.673 5.866 1.6517 3.3982 -0.9514 260CYS CA 8817 3.326 5.682 5.673 0.6494 0.0388 -0.1781 260CYS HA 8818 3.268 5.748 5.610 -2.0527 -2.7579 -0.8855 260CYS CB 8819 3.422 5.782 5.746 -0.3322 0.2599 -0.1681 260CYS HB1 8820 3.494 5.817 5.668 -0.9909 2.3708 0.1176 260CYS HB2 8821 3.481 5.722 5.819 -1.4847 -0.0477 0.5384 260CYS SG 8822 3.349 5.930 5.827 -0.4348 0.1948 -0.0076 260CYS HG1 8823 3.326 5.863 5.940 1.0517 1.0660 0.8564 260CYS C 8824 3.401 5.582 5.590 -0.0726 0.2103 -0.0182 260CYS O 8825 3.420 5.606 5.476 -0.3847 0.1236 0.0725 261TRP N 8826 3.439 5.467 5.643 -0.1680 0.7790 -0.0593 261TRP HN 8827 3.421 5.450 5.739 -0.5376 0.9550 -0.0937 261TRP CA 8828 3.482 5.356 5.552 0.4465 -0.5990 -0.2475 261TRP HA 8829 3.531 5.397 5.465 1.3290 2.1773 1.4462 261TRP CB 8830 3.568 5.259 5.640 -0.9099 0.1637 0.3037 261TRP HB1 8831 3.564 5.155 5.600 2.8226 -0.4564 1.0916 261TRP HB2 8832 3.511 5.253 5.736 -2.6236 2.9485 -0.4398 261TRP CG 8833 3.711 5.289 5.661 0.0322 -0.4325 0.4265 261TRP CD1 8834 3.778 5.310 5.778 -0.4869 -0.0216 -0.4388 261TRP HD1 8835 3.743 5.301 5.880 2.1546 3.2358 0.9202 261TRP NE1 8836 3.913 5.291 5.753 -0.1372 0.5045 0.1607 261TRP HE1 8837 3.988 5.305 5.814 -1.3736 0.4352 1.7427 261TRP CE2 8838 3.939 5.285 5.622 0.2672 0.8152 -0.4287 261TRP CD2 8839 3.812 5.295 5.557 -0.0448 -0.6196 -0.0578 261TRP CE3 8840 3.809 5.286 5.418 0.2531 -0.0330 0.7830 261TRP HE3 8841 3.718 5.289 5.360 1.6189 -0.5114 -1.5041 261TRP CZ3 8842 3.923 5.270 5.347 0.3303 0.1131 0.4171 261TRP HZ3 8843 3.928 5.246 5.242 1.0006 -0.5512 0.5918 261TRP CZ2 8844 4.054 5.274 5.550 0.0835 -0.2200 0.7889 261TRP HZ2 8845 4.152 5.281 5.596 0.9211 0.6382 -1.0334 261TRP CH2 8846 4.041 5.270 5.411 0.3645 0.1704 -0.0077 261TRP HH2 8847 4.133 5.268 5.354 0.0405 2.3006 -0.7267 261TRP C 8848 3.365 5.278 5.485 0.2983 0.3590 -0.0391 261TRP O 8849 3.389 5.205 5.391 -0.3492 -0.0782 0.0178 262MET N 8850 3.237 5.300 5.519 -0.5221 0.0501 -0.3575 262MET HN 8851 3.209 5.364 5.590 -3.4144 -0.5365 -0.8262 262MET CA 8852 3.135 5.231 5.449 -0.1363 -0.6438 -0.1525 262MET HA 8853 3.168 5.128 5.447 2.5847 0.1120 -3.8482 262MET CB 8854 3.002 5.222 5.530 -0.0238 0.0401 -0.5853 262MET HB1 8855 2.971 5.327 5.549 0.6010 0.3366 -1.1525 262MET HB2 8856 3.036 5.184 5.629 -1.7961 0.8577 0.3644 262MET CG 8857 2.883 5.147 5.468 0.4599 0.3610 0.5369 262MET HG1 8858 2.860 5.190 5.368 1.2782 -0.1501 0.1135 262MET HG2 8859 2.796 5.169 5.534 -1.7250 -0.2098 -1.9717 262MET SD 8860 2.913 4.963 5.457 -0.1206 -0.2421 -0.1586 262MET CE 8861 2.747 4.904 5.456 0.0618 -0.5653 -0.2714 262MET HE1 8862 2.750 4.793 5.460 2.0673 -0.5154 0.9814 262MET HE2 8863 2.702 4.933 5.359 0.3078 -2.5818 -1.0349 262MET HE3 8864 2.677 4.944 5.533 -1.6704 -0.8847 -1.6410 262MET C 8865 3.115 5.250 5.301 -0.6503 1.7357 -0.2550 262MET O 8866 3.118 5.152 5.228 0.2933 1.0244 0.5135 263PRO N 8867 3.117 5.372 5.246 -0.2519 0.6440 -0.6109 263PRO CD 8868 3.083 5.496 5.322 0.6871 -1.2262 0.0891 263PRO HD1 8869 3.175 5.543 5.363 -1.2947 1.8729 1.3070 263PRO HD2 8870 3.002 5.480 5.395 1.9207 -2.9530 1.1583 263PRO CA 8871 3.097 5.383 5.096 -0.1050 -0.5656 -0.1211 263PRO HA 8872 3.003 5.336 5.071 0.0476 -0.9486 0.0063 263PRO CB 8873 3.087 5.539 5.080 0.3616 0.3240 -0.0943 263PRO HB1 8874 3.028 5.566 4.990 0.6622 2.4798 0.3086 263PRO HB2 8875 3.192 5.570 5.062 -0.0460 1.3731 -0.7542 263PRO CG 8876 3.040 5.593 5.210 0.0816 -0.5357 0.1481 263PRO HG1 8877 3.050 5.703 5.223 -1.1584 -0.4275 0.3512 263PRO HG2 8878 2.931 5.574 5.205 -0.0258 0.3337 -2.3535 263PRO C 8879 3.209 5.316 5.017 0.6230 -0.3482 0.3867 263PRO O 8880 3.182 5.251 4.911 -0.5079 -0.5606 -0.3202 264TYR N 8881 3.338 5.340 5.056 0.1832 0.1094 1.4475 264TYR HN 8882 3.357 5.406 5.128 -2.4071 1.4389 1.0009 264TYR CA 8883 3.454 5.287 4.989 0.6238 -0.6937 0.7333 264TYR HA 8884 3.450 5.326 4.888 -0.9724 3.0699 2.0595 264TYR CB 8885 3.578 5.337 5.064 0.0736 -0.0011 -0.0484 264TYR HB1 8886 3.587 5.295 5.167 0.6984 -0.3204 -0.2268 264TYR HB2 8887 3.574 5.447 5.074 1.6438 0.4114 -2.9047 264TYR CG 8888 3.702 5.302 4.990 -0.0042 -0.0891 -0.5010 264TYR CD1 8889 3.768 5.400 4.917 0.4366 0.7274 -0.2311 264TYR HD1 8890 3.712 5.491 4.906 -1.1820 -0.1697 0.3426 264TYR CE1 8891 3.887 5.369 4.846 -0.9204 0.2027 -0.2496 264TYR HE1 8892 3.929 5.451 4.789 -1.0115 -1.0638 -2.2311 264TYR CZ 8893 3.951 5.244 4.868 0.1520 -1.1010 1.0943 264TYR OH 8894 4.069 5.216 4.798 -0.0523 0.0119 0.3416 264TYR HH 8895 4.125 5.293 4.810 1.8089 -1.5369 2.4277 264TYR CD2 8896 3.772 5.180 5.018 -0.3604 -0.1734 0.5020 264TYR HD2 8897 3.735 5.107 5.089 -0.4766 -0.3436 0.2665 264TYR CE2 8898 3.890 5.149 4.950 -0.6569 -0.0667 -0.1459 264TYR HE2 8899 3.947 5.058 4.957 0.0161 0.1873 -1.8297 264TYR C 8900 3.446 5.135 4.987 0.0918 -0.4615 0.0076 264TYR O 8901 3.470 5.068 4.889 0.2087 -0.4958 0.3857 265HSD N 8902 3.423 5.083 5.113 -0.3997 -0.5468 -0.3930 265HSD HN 8903 3.408 5.150 5.186 -2.1203 -0.1267 -1.0652 265HSD CA 8904 3.419 4.938 5.129 0.5778 0.2651 0.0657 265HSD HA 8905 3.513 4.906 5.087 2.6623 2.9095 2.3430 265HSD CB 8906 3.410 4.897 5.277 -0.8938 -0.3487 0.1199 265HSD HB1 8907 3.382 4.790 5.288 -0.3285 -0.6207 -0.8974 265HSD HB2 8908 3.338 4.961 5.332 0.9620 1.2785 0.7454 265HSD ND1 8909 3.611 5.011 5.369 -0.4392 0.3498 -0.1643 265HSD HD1 8910 3.580 5.106 5.368 2.4718 1.4545 1.5269 265HSD CG 8911 3.547 4.897 5.326 -0.5658 -1.0877 0.5485 265HSD CE1 8912 3.737 4.974 5.401 -0.3699 0.9931 0.1410 265HSD HE1 8913 3.814 5.037 5.447 2.6495 -1.3490 -1.3735 265HSD NE2 8914 3.754 4.833 5.387 0.5754 -0.6568 0.1542 265HSD CD2 8915 3.635 4.790 5.341 0.1821 0.6122 -0.9730 265HSD HD2 8916 3.624 4.688 5.306 1.0435 0.2295 -0.1619 265HSD C 8917 3.313 4.861 5.062 0.5282 -0.5191 0.3008 265HSD O 8918 3.326 4.753 5.004 0.0471 0.4835 1.0385 266LEU N 8919 3.189 4.927 5.055 0.6531 0.4545 0.5106 266LEU HN 8920 3.173 5.009 5.108 0.2124 1.3437 -0.9382 266LEU CA 8921 3.081 4.885 4.974 -0.1692 -0.3369 -0.7743 266LEU HA 8922 3.051 4.786 5.004 -0.2572 0.0086 0.3070 266LEU CB 8923 2.956 4.977 4.996 0.4368 -0.0611 -0.7994 266LEU HB1 8924 2.994 5.077 4.966 -0.9919 0.6627 -0.3233 266LEU HB2 8925 2.944 4.984 5.106 1.9662 0.3021 -0.6305 266LEU CG 8926 2.826 4.941 4.913 0.8150 0.2450 0.5038 266LEU HG 8927 2.740 4.983 4.968 1.2574 0.9109 0.7033 266LEU CD1 8928 2.826 5.009 4.766 0.3963 -0.4328 0.5542 266LEU HD11 8929 2.923 4.991 4.714 0.4795 -2.3981 1.3077 266LEU HD12 8930 2.820 5.119 4.758 -0.0851 -0.4689 0.4266 266LEU HD13 8931 2.745 4.971 4.699 1.3810 -0.5861 -0.5999 266LEU CD2 8932 2.807 4.780 4.905 -0.5343 -0.0097 -0.1824 266LEU HD21 8933 2.892 4.724 4.861 -0.6923 0.4393 -1.0782 266LEU HD22 8934 2.722 4.757 4.837 0.4678 -2.4369 -0.7393 266LEU HD23 8935 2.786 4.735 5.004 -3.2311 -0.2049 -0.7802 266LEU C 8936 3.114 4.879 4.825 0.5956 0.4748 -0.0594 266LEU O 8937 3.102 4.775 4.764 -0.0805 -0.1236 0.2012 267VAL N 8938 3.179 4.988 4.769 0.1055 -0.2665 -0.0689 267VAL HN 8939 3.191 5.073 4.821 0.9685 -1.0520 1.0697 267VAL CA 8940 3.234 4.989 4.634 -0.4022 0.0944 -0.0829 267VAL HA 8941 3.154 4.947 4.576 0.1309 -1.1784 0.0560 267VAL CB 8942 3.267 5.127 4.583 0.4124 0.4309 -0.1449 267VAL HB 8943 3.339 5.178 4.652 1.0228 -0.4732 -0.0986 267VAL CG1 8944 3.328 5.127 4.445 -0.5485 -0.4748 0.2219 267VAL HG11 8945 3.339 5.229 4.403 -1.9147 -0.5507 -0.3525 267VAL HG12 8946 3.272 5.071 4.367 -2.1692 0.4078 0.7272 267VAL HG13 8947 3.429 5.081 4.453 0.2345 1.1835 0.1618 267VAL CG2 8948 3.127 5.212 4.576 -0.3067 0.6299 -0.3795 267VAL HG21 8949 3.157 5.306 4.525 0.0440 0.7472 0.0360 267VAL HG22 8950 3.098 5.230 4.682 -0.7923 -3.4097 0.3147 267VAL HG23 8951 3.046 5.161 4.519 -0.6464 -0.1349 0.7533 267VAL C 8952 3.341 4.885 4.610 0.2944 -0.0116 -0.0465 267VAL O 8953 3.345 4.815 4.509 -0.5394 0.2149 0.0851 268LYS N 8954 3.448 4.869 4.700 -0.3490 0.7246 -0.0052 268LYS HN 8955 3.449 4.937 4.773 -3.2089 1.6521 -0.7197 268LYS CA 8956 3.550 4.769 4.679 -0.3258 0.0623 0.0963 268LYS HA 8957 3.602 4.790 4.587 -0.4027 -1.6443 -0.3541 268LYS CB 8958 3.655 4.783 4.794 -1.2191 0.4010 -0.6625 268LYS HB1 8959 3.706 4.687 4.814 -0.1087 1.4941 2.4526 268LYS HB2 8960 3.591 4.799 4.884 -0.7543 -0.6546 -0.1197 268LYS CG 8961 3.756 4.895 4.786 0.0463 0.1189 -0.0194 268LYS HG1 8962 3.816 4.902 4.879 1.6514 -1.9299 -0.8268 268LYS HG2 8963 3.695 4.987 4.771 -0.7097 -0.5181 -0.9481 268LYS CD 8964 3.865 4.884 4.678 0.3554 -0.4029 -0.0907 268LYS HD1 8965 3.936 4.969 4.682 1.0576 -0.9041 -1.3959 268LYS HD2 8966 3.800 4.894 4.588 0.5163 1.5382 -0.0252 268LYS CE 8967 3.945 4.753 4.676 0.1348 -0.2702 0.2775 268LYS HE1 8968 3.891 4.657 4.697 0.0157 -0.1764 0.4073 268LYS HE2 8969 4.019 4.758 4.759 1.4121 -1.1393 -0.7895 268LYS NZ 8970 4.022 4.743 4.556 0.0365 -0.4894 -0.2235 268LYS HZ1 8971 3.963 4.736 4.471 1.1564 -2.3155 -0.9171 268LYS HZ2 8972 4.085 4.660 4.557 -1.2121 -1.5317 -2.1362 268LYS HZ3 8973 4.070 4.835 4.550 0.1078 -0.5399 -0.4394 268LYS C 8974 3.486 4.632 4.680 -0.5828 1.3103 1.0819 268LYS O 8975 3.525 4.549 4.602 0.3149 -0.1745 0.3555 269THR N 8976 3.385 4.604 4.762 -0.4511 -0.2622 -0.3962 269THR HN 8977 3.359 4.686 4.814 -3.1072 -0.4051 -1.3227 269THR CA 8978 3.311 4.472 4.757 0.6287 -0.2329 -0.1024 269THR HA 8979 3.383 4.393 4.774 1.8209 0.5407 -1.3626 269THR CB 8980 3.203 4.448 4.868 -0.2537 -1.3996 -0.2776 269THR HB 8981 3.114 4.513 4.856 0.0866 -1.1031 -1.3597 269THR OG1 8982 3.263 4.473 4.996 -0.7318 0.3408 -0.0306 269THR HG1 8983 3.304 4.559 4.988 -1.4455 0.5878 -1.4051 269THR CG2 8984 3.166 4.297 4.870 0.8081 0.2389 0.2075 269THR HG21 8985 3.256 4.236 4.891 0.8941 1.2439 3.2324 269THR HG22 8986 3.124 4.261 4.773 -1.4967 -1.7517 1.8407 269THR HG23 8987 3.088 4.266 4.943 -0.2192 -1.5804 -1.5416 269THR C 8988 3.243 4.453 4.624 0.9591 0.3780 0.1396 269THR O 8989 3.238 4.342 4.567 -0.1348 0.5585 -0.0618 270LEU N 8990 3.187 4.562 4.564 -0.5061 0.0282 -0.1816 270LEU HN 8991 3.193 4.646 4.618 1.6970 -1.4350 2.0922 270LEU CA 8992 3.114 4.562 4.439 -0.3264 0.6227 0.1640 270LEU HA 8993 3.045 4.480 4.431 2.6073 -1.8148 -3.1723 270LEU CB 8994 3.043 4.695 4.412 0.7559 0.2314 0.0520 270LEU HB1 8995 2.991 4.680 4.315 -1.5373 2.2081 0.8959 270LEU HB2 8996 3.109 4.784 4.404 0.4972 0.5343 1.1080 270LEU CG 8997 2.916 4.724 4.503 0.0922 0.2520 0.9549 270LEU HG 8998 2.962 4.783 4.585 -0.8960 4.7328 -1.3775 270LEU CD1 8999 2.817 4.823 4.431 -0.0825 -0.8015 -0.6942 270LEU HD11 9000 2.882 4.905 4.395 0.0729 -0.7747 -0.3602 270LEU HD12 9001 2.750 4.864 4.511 1.0874 1.6174 -0.8829 270LEU HD13 9002 2.766 4.775 4.345 -0.5592 -0.1448 -0.7915 270LEU CD2 9003 2.827 4.605 4.550 -0.3013 0.6698 -0.3726 270LEU HD21 9004 2.872 4.537 4.626 0.8887 1.4148 -0.3995 270LEU HD22 9005 2.763 4.554 4.474 -1.4971 -1.4371 1.8862 270LEU HD23 9006 2.753 4.649 4.621 1.3063 0.4287 1.5365 270LEU C 9007 3.210 4.540 4.316 0.1476 0.4733 0.4589 270LEU O 9008 3.170 4.473 4.221 0.2537 0.3995 -0.4094 271TYR N 9009 3.331 4.592 4.322 0.4667 -0.3533 0.2708 271TYR HN 9010 3.361 4.637 4.406 -0.0485 -0.2076 0.3806 271TYR CA 9011 3.436 4.546 4.226 0.2274 0.3922 -0.0516 271TYR HA 9012 3.390 4.557 4.129 -1.9542 -2.8657 0.4560 271TYR CB 9013 3.571 4.620 4.238 -0.1243 0.5117 -0.6121 271TYR HB1 9014 3.655 4.576 4.179 0.1642 -0.9652 0.8335 271TYR HB2 9015 3.607 4.606 4.342 -3.0162 0.9338 0.5248 271TYR CG 9016 3.578 4.772 4.216 0.3532 -0.3215 -0.0494 271TYR CD1 9017 3.653 4.858 4.295 -0.8869 0.1810 -0.2695 271TYR HD1 9018 3.709 4.821 4.379 -1.5122 2.4761 1.2257 271TYR CE1 9019 3.650 4.996 4.270 0.1773 -0.4545 -0.4972 271TYR HE1 9020 3.712 5.064 4.327 -0.3997 0.6692 -1.1840 271TYR CZ 9021 3.569 5.049 4.168 0.3109 0.3315 -0.6881 271TYR OH 9022 3.591 5.184 4.135 -0.4535 -0.3729 0.4293 271TYR HH 9023 3.506 5.222 4.114 -0.7177 -0.1644 1.7917 271TYR CD2 9024 3.506 4.822 4.111 0.3268 -0.0750 -0.3445 271TYR HD2 9025 3.442 4.764 4.046 -1.6935 -2.5685 3.4600 271TYR CE2 9026 3.498 4.960 4.092 -0.2174 0.0123 0.3824 271TYR HE2 9027 3.429 4.998 4.018 1.0469 -1.6116 -1.7850 271TYR C 9028 3.473 4.402 4.235 0.2160 -0.3094 -0.0360 271TYR O 9029 3.505 4.335 4.135 -0.3842 -0.2328 0.2843 272MET N 9030 3.476 4.338 4.353 -0.4354 -0.2275 -0.2511 272MET HN 9031 3.458 4.394 4.433 -0.8192 0.1979 -0.6220 272MET CA 9032 3.514 4.205 4.369 -0.4438 -0.2065 -0.1531 272MET HA 9033 3.602 4.187 4.309 0.8654 0.4858 1.4895 272MET CB 9034 3.538 4.175 4.521 0.0582 0.4786 0.4680 272MET HB1 9035 3.547 4.066 4.540 0.6118 0.0790 -1.7544 272MET HB2 9036 3.453 4.213 4.581 -0.4633 -0.9712 0.7067 272MET CG 9037 3.668 4.240 4.574 -0.4639 -0.4711 -0.9037 272MET HG1 9038 3.681 4.344 4.536 2.1019 0.0348 1.0745 272MET HG2 9039 3.760 4.192 4.536 -0.4625 -0.1156 -1.3598 272MET SD 9040 3.693 4.248 4.752 0.1684 0.0518 -0.2455 272MET CE 9041 3.836 4.359 4.740 0.0576 0.4085 -0.0647 272MET HE1 9042 3.808 4.460 4.703 1.5914 0.5348 -0.9798 272MET HE2 9043 3.897 4.321 4.655 0.7567 0.5031 0.3816 272MET HE3 9044 3.906 4.369 4.825 0.8410 2.0697 -0.8372 272MET C 9045 3.406 4.107 4.313 0.8877 0.0356 0.4817 272MET O 9046 3.429 4.008 4.243 0.1954 -0.0639 0.2112 273LEU N 9047 3.277 4.143 4.349 -0.3909 0.4738 -0.3181 273LEU HN 9048 3.271 4.223 4.407 0.1846 0.7296 -0.6109 273LEU CA 9049 3.154 4.082 4.301 -0.5438 -0.3602 -0.6201 273LEU HA 9050 3.166 3.976 4.317 0.6781 -0.3710 -1.4757 273LEU CB 9051 3.031 4.147 4.373 -0.6730 -0.0903 -0.9724 273LEU HB1 9052 2.933 4.127 4.324 -1.2494 0.7570 -0.2011 273LEU HB2 9053 3.047 4.257 4.372 -1.9399 0.1238 -0.4612 273LEU CG 9054 3.017 4.098 4.524 0.0373 0.1435 0.2475 273LEU HG 9055 3.112 4.124 4.575 1.2091 -0.1878 -1.6547 273LEU CD1 9056 2.909 4.167 4.600 -0.1247 0.4062 0.0415 273LEU HD11 9057 2.925 4.276 4.592 -2.4710 0.7808 -0.3407 273LEU HD12 9058 2.902 4.138 4.707 0.4747 4.4308 1.3244 273LEU HD13 9059 2.812 4.149 4.549 -0.7902 0.4111 1.2867 273LEU CD2 9060 2.996 3.949 4.541 0.2999 0.3221 -0.1815 273LEU HD21 9061 3.092 3.897 4.518 -0.1835 -0.0534 -1.4357 273LEU HD22 9062 2.924 3.906 4.468 -0.3642 0.5173 0.3522 273LEU HD23 9063 2.974 3.918 4.645 2.2533 -0.8953 -0.0829 273LEU C 9064 3.140 4.097 4.155 0.2267 -0.1980 -0.3583 273LEU O 9065 3.099 4.000 4.089 0.0668 -0.1757 -0.0392 274GLY N 9066 3.179 4.216 4.106 1.2982 -0.5935 0.4459 274GLY HN 9067 3.204 4.294 4.163 0.4276 -1.0869 1.5351 274GLY CA 9068 3.181 4.249 3.957 0.3996 0.3411 -0.0024 274GLY HA1 9069 3.208 4.352 3.945 -0.7117 1.1946 3.5407 274GLY HA2 9070 3.089 4.217 3.909 0.3853 -0.1378 0.3291 274GLY C 9071 3.290 4.174 3.881 0.1692 -0.2118 -0.0268 274GLY O 9072 3.278 4.138 3.764 0.0076 0.2457 -0.2600 275SER N 9073 3.410 4.137 3.938 0.1292 -0.2288 0.1400 275SER HN 9074 3.429 4.165 4.032 -3.4022 -2.5411 1.7525 275SER CA 9075 3.505 4.056 3.869 -0.3204 -0.3219 -0.8373 275SER HA 9076 3.512 4.099 3.770 0.4821 -0.8215 -1.0100 275SER CB 9077 3.650 4.073 3.930 0.1090 -0.1860 -0.2753 275SER HB1 9078 3.651 4.031 4.033 -0.5544 0.2827 -0.0683 275SER HB2 9079 3.683 4.177 3.949 -0.6544 -0.3212 2.1241 275SER OG 9080 3.760 4.003 3.868 0.4914 -0.3360 0.6141 275SER HG1 9081 3.834 4.061 3.887 -0.8778 1.6652 0.1997 275SER C 9082 3.455 3.911 3.847 0.7109 0.2400 -0.8666 275SER O 9083 3.473 3.846 3.750 -0.1986 -0.4671 0.1250 276LEU N 9084 3.401 3.855 3.966 -0.5660 0.7154 0.4340 276LEU HN 9085 3.397 3.910 4.048 1.8013 1.0839 0.3768 276LEU CA 9086 3.337 3.726 3.968 -0.2597 0.0653 0.1206 276LEU HA 9087 3.408 3.654 3.930 -1.6694 -1.6025 0.5079 276LEU CB 9088 3.302 3.685 4.119 -0.3130 0.3243 0.6964 276LEU HB1 9089 3.253 3.768 4.176 0.2094 0.6730 0.6471 276LEU HB2 9090 3.403 3.669 4.160 0.2947 2.2705 0.0554 276LEU CG 9091 3.227 3.553 4.138 -0.0754 -0.1560 -0.0592 276LEU HG 9092 3.131 3.562 4.082 -1.2768 4.6927 2.2357 276LEU CD1 9093 3.313 3.434 4.088 0.6733 -0.2643 -0.3988 276LEU HD11 9094 3.244 3.347 4.080 -2.9539 1.8787 3.4810 276LEU HD12 9095 3.395 3.411 4.159 -1.1512 -1.1093 1.5253 276LEU HD13 9096 3.352 3.469 3.990 -2.5266 0.5654 -1.4891 276LEU CD2 9097 3.186 3.525 4.286 -0.7644 -0.2173 0.7893 276LEU HD21 9098 3.132 3.608 4.336 0.4169 0.6487 0.6621 276LEU HD22 9099 3.277 3.492 4.340 -0.6966 -0.3147 0.6157 276LEU HD23 9100 3.111 3.443 4.286 0.7185 -1.6684 2.7067 276LEU C 9101 3.217 3.718 3.876 0.4791 -0.7057 0.1816 276LEU O 9102 3.209 3.625 3.801 -0.6378 0.5161 -0.2989 277LEU N 9103 3.129 3.817 3.874 -0.2692 0.6065 0.3521 277LEU HN 9104 3.134 3.893 3.939 -0.6384 1.7239 -0.8890 277LEU CA 9105 3.010 3.819 3.789 -0.3366 -0.0084 -0.0304 277LEU HA 9106 2.987 3.714 3.775 -4.5010 0.2479 3.2134 277LEU CB 9107 2.894 3.862 3.887 -0.6340 -0.3901 0.7420 277LEU HB1 9108 2.799 3.869 3.829 0.1441 0.6523 -0.4448 277LEU HB2 9109 2.909 3.966 3.922 1.4456 0.0380 -1.2246 277LEU CG 9110 2.883 3.776 4.013 0.2573 -0.3563 -0.0601 277LEU HG 9111 2.983 3.771 4.061 -0.2676 2.5824 1.6157 277LEU CD1 9112 2.785 3.851 4.110 -0.0481 0.1233 0.2615 277LEU HD11 9113 2.827 3.951 4.132 -0.0772 0.3821 -0.8074 277LEU HD12 9114 2.790 3.790 4.203 1.1746 -0.2531 -0.0338 277LEU HD13 9115 2.678 3.858 4.081 0.0570 -0.8499 -0.4179 277LEU CD2 9116 2.834 3.635 3.991 -0.1024 -0.4284 -0.4156 277LEU HD21 9117 2.900 3.591 3.912 1.4667 -1.5797 1.4381 277LEU HD22 9118 2.730 3.632 3.953 0.4062 -3.3302 -1.8965 277LEU HD23 9119 2.844 3.571 4.081 -2.9153 -0.5394 -0.1124 277LEU C 9120 3.002 3.903 3.663 0.2363 -0.0227 -0.1150 277LEU O 9121 2.913 3.890 3.584 0.0316 -0.3015 0.0346 278HSD N 9122 3.102 3.988 3.637 0.4778 -0.0623 -0.0540 278HSD HN 9123 3.169 4.002 3.709 0.1470 2.2877 -0.1465 278HSD CA 9124 3.101 4.074 3.516 -0.0984 -0.0023 -0.0679 278HSD HA 9125 3.189 4.135 3.529 -0.1838 1.1560 -3.6903 278HSD CB 9126 3.142 4.013 3.390 -0.5283 0.3092 -0.4949 278HSD HB1 9127 3.143 4.093 3.313 -0.1529 1.6614 0.8938 278HSD HB2 9128 3.071 3.934 3.357 0.0687 -0.7642 0.6945 278HSD ND1 9129 3.369 3.959 3.490 -0.3104 -0.1649 -0.2775 278HSD HD1 9130 3.376 4.030 3.560 1.1497 -1.2017 0.6641 278HSD CG 9131 3.275 3.941 3.395 1.2073 0.1624 0.3423 278HSD CE1 9132 3.464 3.857 3.471 -1.3256 -0.9242 -0.4336 278HSD HE1 9133 3.550 3.844 3.537 -0.9614 4.4822 0.6129 278HSD NE2 9134 3.432 3.777 3.373 -0.1086 -0.0622 0.2129 278HSD CD2 9135 3.311 3.828 3.330 -0.5282 -0.0137 0.4110 278HSD HD2 9136 3.274 3.784 3.238 1.9180 0.0470 -0.6915 278HSD C 9137 2.979 4.168 3.500 -0.2600 -0.6440 -0.2703 278HSD O 9138 2.894 4.143 3.415 -0.3629 0.0235 0.1264 279TRP N 9139 2.972 4.277 3.574 0.4507 0.5487 -0.6040 279TRP HN 9140 3.052 4.316 3.620 -0.2688 1.3924 -0.0275 279TRP CA 9141 2.857 4.362 3.573 0.3974 -0.7705 -0.3551 279TRP HA 9142 2.784 4.295 3.614 -0.1845 1.0069 1.6736 279TRP CB 9143 2.878 4.493 3.655 0.1613 -0.2877 -0.3949 279TRP HB1 9144 2.799 4.570 3.649 0.5627 0.3433 1.6985 279TRP HB2 9145 2.973 4.530 3.612 0.3918 0.2278 0.5304 279TRP CG 9146 2.889 4.468 3.799 0.2382 0.0367 0.5152 279TRP CD1 9147 2.984 4.522 3.880 0.0070 -0.1203 0.0398 279TRP HD1 9148 3.066 4.580 3.841 1.0722 -1.6041 -0.0040 279TRP NE1 9149 2.958 4.482 4.008 0.3458 0.0811 0.0345 279TRP HE1 9150 3.018 4.479 4.085 1.5412 -1.1147 -0.8871 279TRP CE2 9151 2.856 4.399 4.014 0.2333 0.4646 0.0369 279TRP CD2 9152 2.800 4.385 3.879 -0.0195 0.7494 0.3062 279TRP CE3 9153 2.685 4.304 3.855 -0.1665 0.2175 0.1453 279TRP HE3 9154 2.638 4.301 3.758 -1.8686 -0.6464 0.9444 279TRP CZ3 9155 2.632 4.234 3.966 0.0596 -0.7488 0.6246 279TRP HZ3 9156 2.550 4.163 3.958 -1.2270 0.8254 -1.0299 279TRP CZ2 9157 2.798 4.327 4.118 -0.3642 -0.5513 -0.2649 279TRP HZ2 9158 2.838 4.323 4.218 2.0829 1.2342 -1.0870 279TRP CH2 9159 2.685 4.246 4.092 0.2215 0.1026 -0.1119 279TRP HH2 9160 2.637 4.193 4.173 -0.1600 0.8264 0.1462 279TRP C 9161 2.812 4.414 3.437 0.6887 -0.1620 -0.4571 279TRP O 9162 2.899 4.430 3.349 0.5939 -0.1808 -0.7994 280PRO N 9163 2.684 4.442 3.416 0.0201 -0.6682 -0.4682 280PRO CD 9164 2.586 4.408 3.512 0.3449 -0.5321 -0.0839 280PRO HD1 9165 2.597 4.461 3.609 -1.9952 -0.8453 0.4198 280PRO HD2 9166 2.570 4.299 3.523 -1.4088 -0.2168 0.9003 280PRO CA 9167 2.636 4.534 3.316 -0.4129 -0.3080 0.3412 280PRO HA 9168 2.615 4.484 3.223 1.1684 0.8435 -0.6961 280PRO CB 9169 2.500 4.589 3.378 0.3330 -0.0076 -0.6184 280PRO HB1 9170 2.422 4.613 3.303 1.1203 0.6078 -1.2540 280PRO HB2 9171 2.516 4.663 3.460 1.3624 -0.2716 -0.5694 280PRO CG 9172 2.451 4.461 3.453 0.3649 -0.0256 0.0247 280PRO HG1 9173 2.378 4.487 3.533 -0.5852 0.9700 -1.1380 280PRO HG2 9174 2.401 4.388 3.387 -0.0735 -0.4120 0.7702 280PRO C 9175 2.729 4.652 3.291 -0.1915 0.0116 -0.5640 280PRO O 9176 2.780 4.712 3.385 -0.0317 0.0599 -0.4132 281CYS N 9177 2.754 4.693 3.165 -0.5236 0.3616 0.5747 281CYS HN 9178 2.716 4.646 3.085 3.1107 0.6711 -1.5802 281CYS CA 9179 2.854 4.785 3.114 -0.1181 -0.1915 -0.8673 281CYS HA 9180 2.954 4.751 3.138 0.4995 1.6693 -0.6447 281CYS CB 9181 2.835 4.772 2.964 -0.2899 1.0935 -0.1150 281CYS HB1 9182 2.921 4.835 2.934 1.4354 -1.4845 -0.9047 281CYS HB2 9183 2.737 4.801 2.921 -1.6953 -1.6226 0.9946 281CYS SG 9184 2.874 4.605 2.909 0.4102 -0.5787 -0.1399 281CYS C 9185 2.846 4.929 3.165 0.0457 0.4133 -0.1091 281CYS O 9186 2.948 4.998 3.193 0.0149 0.1350 0.8240 282ASP N 9187 2.725 4.980 3.162 0.2191 -0.3611 0.4936 282ASP HN 9188 2.654 4.928 3.115 -0.8205 1.6579 -0.2894 282ASP CA 9189 2.676 5.111 3.216 -0.6925 0.6145 0.1210 282ASP HA 9190 2.729 5.195 3.173 0.2465 -1.4509 -3.1040 282ASP CB 9191 2.524 5.136 3.196 1.0298 0.0147 -0.2095 282ASP HB1 9192 2.496 5.231 3.247 1.0848 -0.6049 1.0206 282ASP HB2 9193 2.462 5.053 3.238 -2.8765 3.0733 0.6281 282ASP CG 9194 2.488 5.140 3.047 -0.3848 0.8919 -0.1489 282ASP OD1 9195 2.540 5.227 2.980 -0.3762 0.1077 0.3198 282ASP OD2 9196 2.397 5.060 3.006 0.4426 0.1456 -0.7101 282ASP C 9197 2.697 5.102 3.372 0.0102 0.7076 0.1762 282ASP O 9198 2.744 5.190 3.434 -0.2088 0.1947 0.2422 283PHE N 9199 2.657 4.994 3.442 0.0685 -0.3731 0.0426 283PHE HN 9200 2.601 4.927 3.395 -0.0436 -0.0145 -0.3447 283PHE CA 9201 2.687 4.980 3.581 0.0645 -0.0687 -0.0282 283PHE HA 9202 2.651 5.068 3.632 0.9524 -0.2259 0.9124 283PHE CB 9203 2.611 4.849 3.644 0.2396 -0.9042 0.1418 283PHE HB1 9204 2.645 4.750 3.605 2.2672 -1.1983 2.4103 283PHE HB2 9205 2.501 4.863 3.637 0.0208 0.7891 4.2783 283PHE CG 9206 2.621 4.838 3.795 0.0274 -0.3381 0.5568 283PHE CD1 9207 2.590 4.951 3.869 0.8473 0.6143 -0.5480 283PHE HD1 9208 2.577 5.045 3.816 2.9976 0.3606 -1.6517 283PHE CE1 9209 2.593 4.952 4.007 -0.7476 -0.2209 0.0936 283PHE HE1 9210 2.572 5.044 4.059 2.0652 0.4514 0.1750 283PHE CZ 9211 2.639 4.846 4.078 -0.1566 0.2228 -0.2917 283PHE HZ 9212 2.649 4.853 4.185 2.1295 -1.6420 -0.3011 283PHE CD2 9213 2.664 4.724 3.868 0.2474 0.8342 -0.7032 283PHE HD2 9214 2.700 4.634 3.821 -0.6724 0.8330 -1.4458 283PHE CE2 9215 2.685 4.733 4.005 0.1853 -0.3527 -1.3054 283PHE HE2 9216 2.724 4.650 4.062 -0.4472 1.6346 2.2884 283PHE C 9217 2.834 4.972 3.608 0.7917 -0.2110 -0.1818 283PHE O 9218 2.886 5.038 3.703 -0.0916 0.3065 -0.3976 284ASP N 9219 2.912 4.905 3.530 0.2811 0.2677 -0.9433 284ASP HN 9220 2.882 4.853 3.450 0.8971 -0.4914 -0.6970 284ASP CA 9221 3.055 4.900 3.545 -0.6778 -0.0390 0.3960 284ASP HA 9222 3.074 4.869 3.646 -0.6095 -0.1633 0.3458 284ASP CB 9223 3.114 4.788 3.446 0.1973 0.5442 0.3125 284ASP HB1 9224 3.065 4.802 3.347 -0.6750 0.4575 0.7223 284ASP HB2 9225 3.079 4.685 3.469 -1.1766 0.9942 0.3030 284ASP CG 9226 3.260 4.791 3.414 -0.1693 0.3073 -0.7148 284ASP OD1 9227 3.346 4.816 3.504 0.0699 0.0597 0.2082 284ASP OD2 9228 3.300 4.765 3.304 0.4330 0.1294 0.3049 284ASP C 9229 3.129 5.038 3.536 0.0763 0.6801 -0.1394 284ASP O 9230 3.213 5.076 3.616 -0.4292 0.4279 0.0969 285LEU N 9231 3.086 5.117 3.433 -0.0392 0.7973 0.0504 285LEU HN 9232 3.011 5.096 3.371 -0.1363 5.1280 -1.6738 285LEU CA 9233 3.120 5.261 3.427 0.0188 -0.0334 -0.3829 285LEU HA 9234 3.225 5.263 3.400 0.3040 -1.1562 0.5400 285LEU CB 9235 3.055 5.322 3.297 -0.3247 0.2948 0.2381 285LEU HB1 9236 2.948 5.293 3.307 -0.4062 1.2846 3.5891 285LEU HB2 9237 3.100 5.265 3.214 -0.4025 -1.6085 1.4362 285LEU CG 9238 3.074 5.473 3.271 0.1612 -0.6032 -0.5270 285LEU HG 9239 3.008 5.519 3.348 -1.4177 -0.4767 -1.8991 285LEU CD1 9240 3.213 5.537 3.285 -0.0564 -0.1972 0.2362 285LEU HD11 9241 3.239 5.613 3.209 0.3596 0.9575 1.5007 285LEU HD12 9242 3.288 5.462 3.252 -1.7511 -1.6555 -0.5070 285LEU HD13 9243 3.234 5.584 3.383 0.3218 0.5725 -0.2121 285LEU CD2 9244 3.023 5.515 3.126 0.1611 -0.5593 -0.0853 285LEU HD21 9245 3.022 5.625 3.136 2.1056 -0.4999 -0.3023 285LEU HD22 9246 2.918 5.484 3.105 0.0281 0.8221 -1.7475 285LEU HD23 9247 3.083 5.476 3.041 0.9209 1.9349 -0.7584 285LEU C 9248 3.086 5.343 3.552 0.9486 -0.5331 0.5061 285LEU O 9249 3.167 5.430 3.592 -0.0509 0.0997 0.2784 286PHE N 9250 2.964 5.335 3.610 0.5193 -0.2364 -0.3134 286PHE HN 9251 2.892 5.286 3.561 -0.4686 1.7981 -1.0108 286PHE CA 9252 2.919 5.411 3.723 0.4382 -0.3870 -0.5729 286PHE HA 9253 2.934 5.514 3.695 -1.2097 -0.0427 -0.2511 286PHE CB 9254 2.769 5.383 3.752 0.8954 0.4506 -0.4478 286PHE HB1 9255 2.766 5.272 3.760 1.8672 0.5307 3.5655 286PHE HB2 9256 2.712 5.413 3.662 0.6431 0.2531 -0.3535 286PHE CG 9257 2.718 5.448 3.881 -0.4785 0.2651 0.4843 286PHE CD1 9258 2.659 5.581 3.896 -0.5915 0.0234 0.6124 286PHE HD1 9259 2.663 5.639 3.805 -1.7805 -0.7728 0.0282 286PHE CE1 9260 2.618 5.629 4.020 -0.0852 -0.3474 -0.4976 286PHE HE1 9261 2.570 5.726 4.024 -1.3547 -0.9702 0.3341 286PHE CZ 9262 2.640 5.550 4.140 0.5712 -0.3696 -0.2743 286PHE HZ 9263 2.615 5.593 4.236 -1.6428 -0.2439 -0.8372 286PHE CD2 9264 2.710 5.365 3.991 -0.6287 -0.0531 -0.8256 286PHE HD2 9265 2.736 5.260 3.995 -1.2298 -0.2795 -2.1425 286PHE CE2 9266 2.687 5.423 4.119 -0.7030 0.0138 -0.2680 286PHE HE2 9267 2.701 5.359 4.205 -2.7215 0.2025 0.2514 286PHE C 9268 3.011 5.377 3.837 -0.2805 0.0307 0.0403 286PHE O 9269 3.065 5.469 3.900 0.0347 -0.4628 -0.3032 287LEU N 9270 3.047 5.245 3.861 -0.1624 -0.1170 -0.3625 287LEU HN 9271 2.997 5.169 3.820 1.1702 -0.9439 -0.4899 287LEU CA 9272 3.144 5.205 3.962 0.7866 -0.4106 0.0397 287LEU HA 9273 3.117 5.259 4.052 -2.2196 1.4963 -1.8413 287LEU CB 9274 3.135 5.049 3.975 0.2496 -0.5586 -0.7842 287LEU HB1 9275 3.217 5.009 4.038 0.6110 1.0287 -0.1797 287LEU HB2 9276 3.142 5.001 3.876 0.9264 -0.8521 -0.6003 287LEU CG 9277 3.008 4.994 4.042 -0.2585 0.6126 -0.0338 287LEU HG 9278 2.925 5.006 3.968 1.7861 1.0193 -2.3916 287LEU CD1 9279 3.028 4.849 4.081 0.1344 -0.0837 0.0900 287LEU HD11 9280 3.111 4.831 4.153 -2.1801 -1.7207 2.5819 287LEU HD12 9281 3.059 4.779 4.001 0.1465 -3.1203 2.5308 287LEU HD13 9282 2.939 4.791 4.116 0.1039 -1.5309 -2.1976 287LEU CD2 9283 2.958 5.080 4.158 -0.4249 0.1972 0.1206 287LEU HD21 9284 3.030 5.083 4.243 0.7474 1.5870 -0.8557 287LEU HD22 9285 2.861 5.037 4.189 -0.2008 -3.0685 -3.0546 287LEU HD23 9286 2.940 5.186 4.130 -2.7248 -0.4119 -0.9591 287LEU C 9287 3.283 5.255 3.936 -0.3863 -0.2201 -0.4172 287LEU O 9288 3.357 5.288 4.028 -0.1614 0.1470 -0.0066 288MET N 9289 3.330 5.265 3.809 -0.1654 0.2262 0.0187 288MET HN 9290 3.276 5.224 3.736 -1.0309 2.4113 -0.6438 288MET CA 9291 3.456 5.335 3.791 0.4358 -0.7693 -0.4470 288MET HA 9292 3.532 5.295 3.857 0.5207 0.6816 0.3546 288MET CB 9293 3.497 5.321 3.643 -0.3634 0.3866 -0.5322 288MET HB1 9294 3.447 5.394 3.576 1.6825 1.6042 -0.7905 288MET HB2 9295 3.477 5.214 3.616 -2.1234 0.6057 -0.2398 288MET CG 9296 3.644 5.359 3.628 -0.5670 -0.3207 -0.0714 288MET HG1 9297 3.696 5.311 3.713 0.3536 -0.4620 -0.6995 288MET HG2 9298 3.661 5.465 3.657 0.8525 -1.0687 2.0371 288MET SD 9299 3.717 5.309 3.476 0.0343 0.1920 0.0638 288MET CE 9300 3.883 5.382 3.510 0.8458 0.4539 -0.2060 288MET HE1 9301 3.950 5.331 3.438 -0.1467 -0.8934 -0.2152 288MET HE2 9302 3.919 5.367 3.614 0.1596 -3.2549 -0.3617 288MET HE3 9303 3.891 5.490 3.484 -0.6219 0.5445 -0.3410 288MET C 9304 3.442 5.487 3.819 0.3648 -0.4507 0.4124 288MET O 9305 3.537 5.545 3.869 -0.1237 0.3692 0.2308 289ASN N 9306 3.332 5.550 3.782 0.3295 -0.1344 -0.6040 289ASN HN 9307 3.266 5.501 3.724 0.5771 2.1533 -3.0058 289ASN CA 9308 3.309 5.695 3.805 0.3889 -0.5266 -0.4316 289ASN HA 9309 3.387 5.748 3.752 -1.1868 -1.4591 -4.0017 289ASN CB 9310 3.184 5.741 3.726 0.6696 0.1599 -0.9420 289ASN HB1 9311 3.090 5.708 3.775 0.4327 -0.0207 -1.5126 289ASN HB2 9312 3.183 5.686 3.630 -0.6420 -0.6300 -0.5013 289ASN CG 9313 3.188 5.891 3.696 0.9486 0.0063 -0.1377 289ASN OD1 9314 3.290 5.961 3.691 0.5957 -0.3667 -0.1219 289ASN ND2 9315 3.068 5.951 3.663 -0.6640 0.3114 -0.2951 289ASN HD21 9316 3.074 6.035 3.609 -1.1245 -0.2770 -1.3040 289ASN HD22 9317 2.983 5.899 3.671 0.2301 -1.3264 -0.9924 289ASN C 9318 3.287 5.745 3.950 -0.1154 0.0472 -0.7948 289ASN O 9319 3.337 5.848 3.990 0.1893 -0.3992 -0.4050 290ILE N 9320 3.204 5.678 4.032 0.2050 -0.8838 -0.0595 290ILE HN 9321 3.155 5.596 4.005 0.3994 -0.5894 -1.4026 290ILE CA 9322 3.174 5.733 4.166 0.6667 0.6669 0.1399 290ILE HA 9323 3.145 5.836 4.151 1.0889 0.9289 1.0505 290ILE CB 9324 3.051 5.662 4.228 0.2156 0.4623 -0.4524 290ILE HB 9325 2.963 5.701 4.172 -1.3250 -0.7099 1.0366 290ILE CG2 9326 3.057 5.506 4.218 -0.6729 -0.0621 -0.5103 290ILE HG21 9327 3.106 5.482 4.122 0.0856 -0.4533 -0.0407 290ILE HG22 9328 2.956 5.461 4.223 -0.3012 -0.8133 1.4005 290ILE HG23 9329 3.127 5.459 4.290 -1.1989 0.3731 0.3073 290ILE CG1 9330 3.019 5.703 4.375 -0.3789 -0.1920 -0.5590 290ILE HG11 9331 3.025 5.813 4.380 1.3962 -0.3124 1.9511 290ILE HG12 9332 3.098 5.661 4.442 -2.1358 -2.8266 0.0444 290ILE CD 9333 2.878 5.656 4.424 0.1327 -0.1735 -0.5838 290ILE HD1 9334 2.871 5.635 4.532 0.4196 -1.2320 -0.7557 290ILE HD2 9335 2.836 5.564 4.377 1.6357 -0.3870 -1.6026 290ILE HD3 9336 2.811 5.740 4.397 -0.1577 0.6862 2.4940 290ILE C 9337 3.286 5.721 4.262 0.0874 0.5333 0.1940 290ILE O 9338 3.289 5.795 4.363 -0.4478 -0.0974 -0.1135 291PHE N 9339 3.382 5.618 4.234 -0.1895 -0.0843 0.2382 291PHE HN 9340 3.389 5.580 4.142 1.9118 -0.0526 0.3297 291PHE CA 9341 3.486 5.585 4.331 -0.0830 -0.2476 0.9821 291PHE HA 9342 3.429 5.539 4.410 0.3698 -0.8649 0.9557 291PHE CB 9343 3.571 5.465 4.273 0.7208 -0.1318 -0.2603 291PHE HB1 9344 3.636 5.491 4.186 1.9904 1.2811 1.0296 291PHE HB2 9345 3.495 5.388 4.249 -1.1066 1.2794 0.7524 291PHE CG 9346 3.661 5.396 4.365 -0.3533 0.3492 -0.3799 291PHE CD1 9347 3.791 5.350 4.324 -0.2400 0.4589 -0.0655 291PHE HD1 9348 3.811 5.367 4.219 -2.0758 2.3066 -0.1676 291PHE CE1 9349 3.871 5.270 4.403 0.0070 0.3436 0.6932 291PHE HE1 9350 3.964 5.230 4.366 0.7811 2.7051 -0.0771 291PHE CZ 9351 3.823 5.232 4.526 -0.0165 -0.0960 0.0236 291PHE HZ 9352 3.886 5.172 4.592 -1.6542 -1.8163 0.1074 291PHE CD2 9353 3.622 5.366 4.499 -0.3277 0.1214 -0.4148 291PHE HD2 9354 3.531 5.399 4.547 -0.1474 2.3543 -1.4636 291PHE CE2 9355 3.702 5.281 4.580 -0.3792 0.4684 0.0534 291PHE HE2 9356 3.665 5.268 4.681 -0.5868 2.1819 0.2261 291PHE C 9357 3.564 5.703 4.386 0.4474 0.2012 0.3943 291PHE O 9358 3.591 5.698 4.510 -0.5847 -0.4278 -0.2177 292PRO N 9359 3.604 5.806 4.313 -0.1847 0.1073 -0.2547 292PRO CD 9360 3.626 5.801 4.170 0.3196 0.0515 -0.0944 292PRO HD1 9361 3.527 5.829 4.127 -0.2411 -0.7187 0.6645 292PRO HD2 9362 3.662 5.700 4.140 -0.9101 -1.2508 2.4925 292PRO CA 9363 3.659 5.930 4.377 0.3165 -0.5805 0.5367 292PRO HA 9364 3.752 5.904 4.425 0.3567 -1.2812 0.0807 292PRO CB 9365 3.688 6.023 4.263 0.3405 0.4670 -0.2902 292PRO HB1 9366 3.769 6.094 4.286 1.6821 -1.3497 0.8907 292PRO HB2 9367 3.595 6.071 4.227 0.8163 0.8562 -1.0118 292PRO CG 9368 3.722 5.916 4.156 -0.0053 0.4808 1.1418 292PRO HG1 9369 3.703 5.960 4.056 2.5511 -3.2611 -1.2547 292PRO HG2 9370 3.828 5.884 4.168 -0.2914 -0.4534 1.2934 292PRO C 9371 3.583 6.004 4.492 0.2959 -1.4833 0.9248 292PRO O 9372 3.644 6.053 4.585 -0.1320 0.2587 0.5007 293TYR N 9373 3.449 6.017 4.476 0.6651 0.5315 -0.1064 293TYR HN 9374 3.404 5.996 4.390 -2.4551 0.6866 1.3324 293TYR CA 9375 3.373 6.062 4.590 0.6461 -0.2822 0.2671 293TYR HA 9376 3.418 6.154 4.624 -1.1877 0.7575 0.0077 293TYR CB 9377 3.226 6.091 4.545 -0.3195 -0.0360 -0.8242 293TYR HB1 9378 3.170 6.132 4.631 -2.3673 -0.9597 -1.6623 293TYR HB2 9379 3.179 5.995 4.513 -0.6675 -0.2599 0.3178 293TYR CG 9380 3.222 6.188 4.438 -0.3445 -0.3865 -0.0921 293TYR CD1 9381 3.211 6.144 4.307 0.5005 -1.0219 0.2590 293TYR HD1 9382 3.197 6.039 4.286 1.5880 -1.4621 1.6378 293TYR CE1 9383 3.176 6.238 4.208 -0.5585 1.1666 0.0856 293TYR HE1 9384 3.149 6.198 4.111 0.8123 0.2997 0.0406 293TYR CZ 9385 3.175 6.375 4.230 0.7542 0.1355 0.4768 293TYR OH 9386 3.129 6.458 4.132 -0.1408 -0.3993 0.3343 293TYR HH 9387 3.152 6.544 4.169 -1.7387 -0.2407 1.0728 293TYR CD2 9388 3.232 6.325 4.466 0.0252 -0.3222 -0.2872 293TYR HD2 9389 3.244 6.370 4.563 -1.8323 1.4068 -0.7814 293TYR CE2 9390 3.208 6.419 4.362 0.2256 0.1332 0.8809 293TYR HE2 9391 3.205 6.527 4.363 0.4631 0.1799 -0.9140 293TYR C 9392 3.373 5.967 4.701 0.2481 -0.3376 -0.3873 293TYR O 9393 3.378 6.013 4.814 0.2090 -0.2271 0.1344 294CYS N 9394 3.354 5.836 4.687 0.7619 -0.1034 0.8823 294CYS HN 9395 3.344 5.789 4.600 -0.8354 -2.2426 2.1338 294CYS CA 9396 3.368 5.743 4.806 -0.7772 0.0028 0.3320 294CYS HA 9397 3.299 5.768 4.886 -2.0106 -1.0782 -0.3598 294CYS CB 9398 3.355 5.598 4.768 -0.6833 -0.4156 0.2195 294CYS HB1 9399 3.396 5.534 4.849 -2.1636 -0.0265 1.3130 294CYS HB2 9400 3.420 5.578 4.680 -1.3394 -0.3697 -0.2822 294CYS SG 9401 3.195 5.542 4.724 -0.0658 -0.0898 0.2259 294CYS HG1 9402 3.218 5.420 4.768 1.0926 -0.5020 -1.4128 294CYS C 9403 3.504 5.759 4.873 -0.7073 -0.1261 -0.0976 294CYS O 9404 3.516 5.751 4.997 0.3488 0.4682 -0.3965 295THR N 9405 3.613 5.781 4.797 0.1004 0.0952 0.2535 295THR HN 9406 3.597 5.777 4.699 -0.6799 3.9051 0.0942 295THR CA 9407 3.746 5.805 4.846 -0.3870 -0.1045 -0.6445 295THR HA 9408 3.779 5.725 4.911 0.9585 0.6706 -0.3339 295THR CB 9409 3.845 5.810 4.731 0.4067 -0.4958 -0.1034 295THR HB 9410 3.829 5.898 4.664 -0.1065 1.8035 2.8076 295THR OG1 9411 3.845 5.695 4.647 0.7116 0.8068 -0.2050 295THR HG1 9412 3.766 5.701 4.592 -0.6593 -0.2344 1.5355 295THR CG2 9413 3.992 5.824 4.783 0.1721 0.5634 -0.1550 295THR HG21 9414 4.017 5.733 4.841 0.9938 0.6965 -0.2771 295THR HG22 9415 3.998 5.912 4.850 -1.9716 0.3842 0.3428 295THR HG23 9416 4.056 5.843 4.694 -0.9825 3.8650 -0.4224 295THR C 9417 3.761 5.936 4.923 -0.7154 0.7908 -0.1805 295THR O 9418 3.833 5.943 5.024 -0.2088 0.1975 0.2119 296CYS N 9419 3.691 6.043 4.880 0.4255 0.4014 0.4094 296CYS HN 9420 3.625 6.036 4.806 0.1889 3.0423 0.2757 296CYS CA 9421 3.684 6.163 4.966 0.0212 0.2415 0.2143 296CYS HA 9422 3.781 6.197 4.997 -0.1710 1.6799 -0.6752 296CYS CB 9423 3.618 6.280 4.884 -0.5524 0.5229 0.7017 296CYS HB1 9424 3.598 6.364 4.955 0.5072 0.8046 0.6911 296CYS HB2 9425 3.532 6.263 4.816 1.2474 -0.6680 -1.3784 296CYS SG 9426 3.734 6.344 4.748 -0.2977 0.2301 0.0279 296CYS HG1 9427 3.701 6.259 4.653 2.3067 2.3199 -2.9579 296CYS C 9428 3.618 6.144 5.102 -0.3356 0.2920 0.2948 296CYS O 9429 3.662 6.212 5.194 0.2870 0.0319 0.3525 297ILE N 9430 3.516 6.050 5.115 -0.2788 -0.0466 -0.3627 297ILE HN 9431 3.486 5.995 5.038 0.9389 -2.6825 0.9366 297ILE CA 9432 3.455 6.025 5.246 0.3710 1.0307 0.6196 297ILE HA 9433 3.457 6.120 5.296 0.9744 1.0948 0.4799 297ILE CB 9434 3.311 5.961 5.231 0.4001 -0.1823 0.4167 297ILE HB 9435 3.303 5.874 5.162 -1.1546 0.5301 -0.3636 297ILE CG2 9436 3.257 5.931 5.369 -0.4365 0.0670 -0.3731 297ILE HG21 9437 3.149 5.906 5.358 -0.1998 -0.6289 -1.2281 297ILE HG22 9438 3.271 6.017 5.438 -0.4963 1.3416 -1.8790 297ILE HG23 9439 3.311 5.847 5.417 1.2405 1.6634 0.6787 297ILE CG1 9440 3.218 6.072 5.171 0.0103 -0.2407 0.6023 297ILE HG11 9441 3.282 6.155 5.136 1.7951 -1.5702 0.5725 297ILE HG12 9442 3.150 6.125 5.241 1.5269 3.5803 -0.5712 297ILE CD 9443 3.126 6.008 5.066 0.3594 0.1831 -0.1661 297ILE HD1 9444 3.052 6.082 5.029 -0.4063 -0.4487 0.0648 297ILE HD2 9445 3.069 5.919 5.102 -0.9528 0.4566 -1.4590 297ILE HD3 9446 3.177 5.968 4.976 0.9622 -1.2726 0.7629 297ILE C 9447 3.539 5.934 5.332 0.0070 0.0146 1.2111 297ILE O 9448 3.528 5.940 5.455 0.2219 -0.4496 0.0476 298SER N 9449 3.631 5.847 5.278 -0.1762 0.2478 0.4036 298SER HN 9450 3.643 5.832 5.181 -0.9109 -0.6156 0.4319 298SER CA 9451 3.726 5.774 5.370 -0.2998 -0.3648 -1.0460 298SER HA 9452 3.667 5.748 5.457 -0.7579 -0.1246 -1.2787 298SER CB 9453 3.791 5.646 5.309 0.0522 -0.0600 0.4383 298SER HB1 9454 3.701 5.584 5.290 -0.0789 -0.4584 2.2033 298SER HB2 9455 3.859 5.596 5.381 -0.5631 -0.2424 0.9048 298SER OG 9456 3.869 5.668 5.187 -0.0273 -0.2279 -0.0206 298SER HG1 9457 3.959 5.644 5.210 0.0696 -0.1004 -0.2641 298SER C 9458 3.832 5.867 5.416 0.0138 0.0344 0.0129 298SER O 9459 3.880 5.857 5.533 0.2491 0.4499 -0.4065 299TYR N 9460 3.868 5.962 5.330 0.1242 -0.2728 -0.0338 299TYR HN 9461 3.840 5.969 5.235 2.1200 1.4548 -0.5634 299TYR CA 9462 3.972 6.056 5.373 0.2591 -0.5284 0.5632 299TYR HA 9463 4.053 5.993 5.407 0.5491 0.4295 1.7000 299TYR CB 9464 4.023 6.140 5.248 -0.5045 -0.1525 -0.8847 299TYR HB1 9465 4.086 6.225 5.280 -0.8179 -0.3345 0.2774 299TYR HB2 9466 3.931 6.178 5.198 -0.4501 1.6197 0.2706 299TYR CG 9467 4.108 6.056 5.156 -0.4747 -0.4946 -0.8496 299TYR CD1 9468 4.151 5.930 5.171 0.2556 -0.5068 -0.1080 299TYR HD1 9469 4.138 5.888 5.270 2.0657 1.2416 0.9460 299TYR CE1 9470 4.230 5.868 5.072 0.6910 -0.2696 0.4149 299TYR HE1 9471 4.265 5.768 5.096 -1.3249 -1.2800 -0.5904 299TYR CZ 9472 4.268 5.934 4.951 -0.0212 0.0599 -0.6220 299TYR OH 9473 4.348 5.874 4.850 -0.6312 -0.1057 0.3696 299TYR HH 9474 4.362 5.937 4.779 -0.9576 -1.3593 -0.8376 299TYR CD2 9475 4.154 6.130 5.040 -0.3775 -0.4300 -0.6582 299TYR HD2 9476 4.116 6.230 5.023 -3.5466 -1.9879 -4.0568 299TYR CE2 9477 4.230 6.063 4.937 0.1327 -0.3851 -0.0718 299TYR HE2 9478 4.254 6.115 4.846 -0.8405 -1.7783 -1.1634 299TYR C 9479 3.932 6.157 5.488 0.0010 0.0393 0.4627 299TYR O 9480 4.014 6.224 5.549 0.1693 -0.3357 -0.5817 300VAL N 9481 3.804 6.152 5.525 -0.9171 0.4488 0.1390 300VAL HN 9482 3.741 6.099 5.469 -1.0478 0.2996 0.4218 300VAL CA 9483 3.753 6.207 5.646 -0.1612 0.7168 -0.3765 300VAL HA 9484 3.782 6.311 5.651 0.4156 0.4920 2.3385 300VAL CB 9485 3.593 6.192 5.664 0.1957 0.7778 -0.6801 300VAL HB 9486 3.554 6.088 5.660 0.1011 0.6238 2.0216 300VAL CG1 9487 3.527 6.253 5.792 0.1115 0.8293 0.0892 300VAL HG11 9488 3.578 6.223 5.886 -1.1006 1.4507 0.9733 300VAL HG12 9489 3.420 6.224 5.797 0.6282 -1.1751 0.3756 300VAL HG13 9490 3.544 6.362 5.786 1.7649 0.5449 -0.9446 300VAL CG2 9491 3.521 6.256 5.540 -0.2371 0.2916 0.3254 300VAL HG21 9492 3.578 6.256 5.444 -0.9613 0.1148 -0.1178 300VAL HG22 9493 3.493 6.361 5.562 -0.3420 0.2857 0.2223 300VAL HG23 9494 3.427 6.201 5.521 0.9790 -2.5141 1.8968 300VAL C 9495 3.820 6.158 5.767 -0.5635 0.0574 -0.4322 300VAL O 9496 3.847 6.228 5.864 -0.1005 0.0859 -0.5734 301ASN N 9497 3.863 6.028 5.772 -0.1385 -0.4944 0.0748 301ASN HN 9498 3.850 5.980 5.686 0.6946 -0.2685 -0.1852 301ASN CA 9499 3.928 5.963 5.880 -0.0571 0.4968 0.7176 301ASN HA 9500 3.868 5.973 5.969 -0.6714 0.5274 0.3095 301ASN CB 9501 3.934 5.816 5.841 0.0418 -0.0734 0.5347 301ASN HB1 9502 3.985 5.759 5.922 2.9671 1.8109 0.1448 301ASN HB2 9503 3.996 5.802 5.750 -0.1462 1.1696 0.1908 301ASN CG 9504 3.787 5.770 5.818 -0.1700 -0.2326 -0.0621 301ASN OD1 9505 3.687 5.806 5.891 -0.6364 -0.3087 0.4763 301ASN ND2 9506 3.780 5.662 5.734 0.4191 0.6002 0.0488 301ASN HD21 9507 3.861 5.651 5.677 3.3968 2.5346 3.5020 301ASN HD22 9508 3.700 5.601 5.735 0.3613 0.6675 -0.2764 301ASN C 9509 4.079 6.003 5.898 0.4276 -0.2881 -0.0501 301ASN O 9510 4.138 5.973 5.998 -0.3728 -0.1299 -0.6331 302SER N 9511 4.133 6.068 5.798 0.5329 -0.2986 0.1646 302SER HN 9512 4.093 6.091 5.710 -0.1294 1.3140 0.8461 302SER CA 9513 4.271 6.119 5.805 -0.1323 -0.2018 -0.1395 302SER HA 9514 4.336 6.056 5.863 1.3278 0.5095 -0.9495 302SER CB 9515 4.327 6.126 5.664 1.1685 -0.1588 -0.5763 302SER HB1 9516 4.431 6.162 5.677 0.9116 -0.1575 1.9825 302SER HB2 9517 4.273 6.200 5.602 -1.7952 -0.6894 1.1512 302SER OG 9518 4.307 6.001 5.599 0.1150 0.4428 -0.5243 302SER HG1 9519 4.370 5.933 5.624 1.0958 1.7156 0.5995 302SER C 9520 4.277 6.262 5.846 0.2813 -0.6071 -1.1439 302SER O 9521 4.383 6.320 5.850 0.0702 -0.4706 0.3649 303CYS N 9522 4.160 6.325 5.885 0.0376 -0.0765 0.3358 303CYS HN 9523 4.080 6.265 5.887 0.0390 -0.4343 -3.4743 303CYS CA 9524 4.154 6.465 5.900 -0.1247 0.0605 -0.7934 303CYS HA 9525 4.240 6.487 5.962 -0.2923 -0.3752 -0.3992 303CYS CB 9526 4.157 6.553 5.775 0.8825 0.0639 0.1414 303CYS HB1 9527 4.257 6.536 5.728 1.7096 0.8777 1.5262 303CYS HB2 9528 4.140 6.659 5.805 -0.4527 0.3191 -1.3962 303CYS SG 9529 4.020 6.498 5.656 -0.2534 -0.0670 -0.2512 303CYS HG1 9530 4.090 6.396 5.609 -0.5986 -0.0483 -0.8084 303CYS C 9531 4.046 6.512 5.990 1.1372 0.1344 0.6546 303CYS O 9532 4.051 6.619 6.053 -0.1829 -0.4887 0.1073 304LEU N 9533 3.940 6.438 6.025 0.2352 -0.3551 -0.4638 304LEU HN 9534 3.923 6.345 5.993 -0.3774 -1.3344 2.3838 304LEU CA 9535 3.849 6.500 6.128 0.2950 -0.7449 -0.8377 304LEU HA 9536 3.847 6.607 6.112 1.6706 -0.6558 -0.5119 304LEU CB 9537 3.699 6.455 6.098 0.0834 -0.0977 -0.4002 304LEU HB1 9538 3.707 6.344 6.107 -1.5699 -0.0867 2.1097 304LEU HB2 9539 3.668 6.479 5.994 0.9435 -0.4551 -0.7520 304LEU CG 9540 3.588 6.495 6.197 0.1285 -0.2491 0.5291 304LEU HG 9541 3.610 6.448 6.295 1.2560 0.2453 0.5339 304LEU CD1 9542 3.558 6.646 6.206 0.1694 0.3604 0.3536 304LEU HD11 9543 3.551 6.690 6.105 0.3889 1.6027 0.8676 304LEU HD12 9544 3.643 6.701 6.250 1.5710 -0.0042 -1.7440 304LEU HD13 9545 3.466 6.663 6.266 1.6467 0.4166 2.7386 304LEU CD2 9546 3.465 6.430 6.139 0.2900 0.1986 0.1392 304LEU HD21 9547 3.373 6.442 6.200 0.2033 1.0355 -0.1471 304LEU HD22 9548 3.481 6.328 6.097 -1.5117 0.8436 -2.4179 304LEU HD23 9549 3.444 6.490 6.047 0.1817 -0.0660 -0.0112 304LEU C 9550 3.887 6.464 6.273 0.0387 0.1459 -0.7740 304LEU O 9551 3.849 6.524 6.374 -0.5144 -0.3196 0.3348 305ASN N 9552 3.961 6.353 6.290 -0.0678 -0.2693 0.0383 305ASN HN 9553 3.983 6.297 6.210 1.1763 0.5412 -0.2308 305ASN CA 9554 3.991 6.298 6.417 0.7346 0.3447 -0.0832 305ASN HA 9555 3.895 6.292 6.465 -0.4579 0.9853 -2.2461 305ASN CB 9556 4.040 6.152 6.420 1.1041 -0.5422 0.2337 305ASN HB1 9557 4.049 6.110 6.522 2.9841 -0.8524 -0.0188 305ASN HB2 9558 4.147 6.147 6.392 1.2510 -0.2656 0.7371 305ASN CG 9559 3.949 6.066 6.327 0.3258 0.7067 -0.8902 305ASN OD1 9560 3.846 6.103 6.270 -0.4134 0.3712 0.6906 305ASN ND2 9561 3.982 5.938 6.320 -0.8804 0.1158 0.0364 305ASN HD21 9562 4.060 5.897 6.367 0.0174 0.1974 -1.3362 305ASN HD22 9563 3.938 5.880 6.250 0.2234 -1.2396 0.4233 305ASN C 9564 4.082 6.383 6.504 -0.2121 -0.2132 -0.0051 305ASN O 9565 4.064 6.391 6.626 -0.2927 0.4890 -0.5366 306PRO N 9566 4.183 6.450 6.449 0.5602 0.1816 -0.0557 306PRO CD 9567 4.272 6.396 6.340 0.9048 0.1277 -0.3350 306PRO HD1 9568 4.225 6.377 6.241 -3.5148 1.0793 1.3183 306PRO HD2 9569 4.306 6.301 6.387 2.4716 0.4290 -0.8053 306PRO CA 9570 4.245 6.565 6.513 -0.1313 -0.7375 0.3861 306PRO HA 9571 4.294 6.535 6.605 -0.4097 0.8552 1.0774 306PRO CB 9572 4.342 6.613 6.405 -0.2169 -0.0033 -0.3403 306PRO HB1 9573 4.423 6.675 6.450 -1.0836 1.1675 -0.3444 306PRO HB2 9574 4.285 6.677 6.334 -1.0397 -0.5818 -0.2163 306PRO CG 9575 4.388 6.493 6.331 0.2838 0.3404 -0.3302 306PRO HG1 9576 4.413 6.528 6.228 -0.6099 0.2982 -0.5663 306PRO HG2 9577 4.476 6.452 6.385 -1.5692 -0.5345 2.1907 306PRO C 9578 4.152 6.675 6.573 -0.4188 0.1146 0.4675 306PRO O 9579 4.166 6.707 6.692 0.0502 -0.5615 0.2902 307PHE N 9580 4.048 6.721 6.499 -0.1553 -0.4458 -0.3639 307PHE HN 9581 4.027 6.695 6.406 -0.8981 1.7841 -0.8754 307PHE CA 9582 3.936 6.797 6.565 -0.5991 0.2401 -0.4323 307PHE HA 9583 3.973 6.886 6.614 -1.8659 1.4470 -1.5734 307PHE CB 9584 3.828 6.844 6.467 0.3092 -0.4792 -0.2804 307PHE HB1 9585 3.752 6.910 6.513 -1.2322 -1.8149 -0.7991 307PHE HB2 9586 3.777 6.761 6.414 2.3077 -0.7422 -1.9309 307PHE CG 9587 3.902 6.927 6.365 0.8631 0.1438 -0.3461 307PHE CD1 9588 3.935 6.878 6.240 -0.8346 0.1349 0.2940 307PHE HD1 9589 3.906 6.777 6.213 -0.8773 -0.2112 1.5909 307PHE CE1 9590 4.003 6.959 6.143 0.3553 -0.1425 -0.1532 307PHE HE1 9591 4.030 6.907 6.053 1.6809 -2.3894 1.4437 307PHE CZ 9592 4.026 7.091 6.168 0.1074 0.3238 -0.2794 307PHE HZ 9593 4.078 7.150 6.095 2.2119 2.0734 2.4372 307PHE CD2 9594 3.925 7.065 6.388 0.0523 0.5829 -0.0600 307PHE HD2 9595 3.897 7.108 6.484 0.0893 2.2559 -0.7588 307PHE CE2 9596 3.983 7.146 6.295 -0.4117 0.6896 -0.3130 307PHE HE2 9597 3.998 7.251 6.318 -0.7294 0.2027 2.5512 307PHE C 9598 3.866 6.724 6.670 0.2190 0.0264 -1.0681 307PHE O 9599 3.835 6.770 6.781 -0.2424 0.1317 0.5590 308LEU N 9600 3.831 6.589 6.649 -0.0020 0.6336 0.3903 308LEU HN 9601 3.868 6.537 6.572 -3.1304 0.1532 -0.9397 308LEU CA 9602 3.771 6.503 6.754 -0.5406 -0.5294 -0.3009 308LEU HA 9603 3.692 6.567 6.791 -0.8921 0.7422 -2.9760 308LEU CB 9604 3.726 6.361 6.705 0.3116 0.1355 0.7545 308LEU HB1 9605 3.680 6.315 6.795 -2.0721 -0.9525 -0.8759 308LEU HB2 9606 3.818 6.301 6.690 -1.4434 -2.5794 -0.1601 308LEU CG 9607 3.631 6.352 6.587 0.6213 0.0966 -0.6416 308LEU HG 9608 3.676 6.400 6.498 -0.0993 0.1823 -0.9721 308LEU CD1 9609 3.617 6.209 6.539 0.5063 0.0047 0.6711 308LEU HD11 9610 3.708 6.158 6.501 -1.3394 -0.4193 -3.7710 308LEU HD12 9611 3.550 6.214 6.450 2.7404 -0.8763 -1.1768 308LEU HD13 9612 3.571 6.158 6.626 1.5573 0.9453 1.8174 308LEU CD2 9613 3.487 6.407 6.620 0.1942 -0.0727 0.4989 308LEU HD21 9614 3.438 6.351 6.702 1.6689 -2.0303 0.1131 308LEU HD22 9615 3.422 6.423 6.531 0.3257 0.0730 0.4278 308LEU HD23 9616 3.506 6.507 6.666 2.2093 0.5790 -1.5215 308LEU C 9617 3.852 6.492 6.883 -0.6570 -0.0014 0.1010 308LEU O 9618 3.799 6.518 6.991 0.1609 0.4364 0.8711 309TYR N 9619 3.982 6.452 6.880 0.4488 0.7292 0.8043 309TYR HN 9620 4.021 6.416 6.796 0.3803 -1.5774 1.6759 309TYR CA 9621 4.058 6.445 7.000 0.4900 0.3131 -0.2035 309TYR HA 9622 4.014 6.377 7.072 1.9627 0.2967 0.7128 309TYR CB 9623 4.197 6.394 6.963 -0.5068 -0.5523 -0.7902 309TYR HB1 9624 4.260 6.377 7.053 -0.0607 -2.6314 -1.4329 309TYR HB2 9625 4.254 6.467 6.901 0.0432 0.1188 0.4860 309TYR CG 9626 4.200 6.256 6.900 -0.8757 0.5659 0.3769 309TYR CD1 9627 4.269 6.223 6.776 0.1418 0.2316 -0.3848 309TYR HD1 9628 4.301 6.315 6.729 1.8568 0.6217 1.4034 309TYR CE1 9629 4.269 6.091 6.725 -0.0034 -0.3261 -0.6153 309TYR HE1 9630 4.307 6.068 6.627 0.0063 -2.3951 -0.1825 309TYR CZ 9631 4.201 5.990 6.799 -0.0053 0.1631 -0.4994 309TYR OH 9632 4.181 5.874 6.721 0.1541 -0.8118 -0.1136 309TYR HH 9633 4.258 5.862 6.665 0.0212 0.3984 -0.6012 309TYR CD2 9634 4.137 6.152 6.971 0.0716 0.0729 -0.2212 309TYR HD2 9635 4.085 6.162 7.066 1.2874 -0.2054 0.4920 309TYR CE2 9636 4.134 6.021 6.914 -0.4388 0.0007 0.0498 309TYR HE2 9637 4.079 5.939 6.958 -2.0589 -0.4238 -2.5431 309TYR C 9638 4.074 6.570 7.077 0.0543 0.2536 -0.2878 309TYR O 9639 4.080 6.582 7.202 0.0794 0.0759 0.3627 310ALA N 9640 4.093 6.679 6.995 1.0173 0.1017 0.2354 310ALA HN 9641 4.108 6.668 6.897 0.0154 1.6868 -0.1219 310ALA CA 9642 4.089 6.807 7.053 -0.0799 -0.5300 -0.4128 310ALA HA 9643 4.175 6.811 7.118 -0.3996 2.4932 -0.0325 310ALA CB 9644 4.095 6.913 6.939 -0.1225 0.4522 1.5229 310ALA HB1 9645 4.009 6.897 6.870 1.1637 -0.4161 0.0415 310ALA HB2 9646 4.179 6.895 6.869 -2.3031 0.7237 -1.4095 310ALA HB3 9647 4.111 7.014 6.980 -1.7543 1.0940 0.6934 310ALA C 9648 3.968 6.848 7.139 0.4615 -0.1018 0.0955 310ALA O 9649 3.976 6.897 7.251 0.0556 -0.1514 0.0711 311PHE N 9650 3.847 6.821 7.092 0.0845 0.1509 0.2656 311PHE HN 9651 3.824 6.780 7.004 -2.4996 1.8055 0.0810 311PHE CA 9652 3.737 6.831 7.185 0.2180 0.0717 -0.0593 311PHE HA 9653 3.729 6.925 7.238 -1.4330 -0.4223 0.6574 311PHE CB 9654 3.604 6.804 7.119 0.1814 -0.8021 -0.3974 311PHE HB1 9655 3.515 6.831 7.181 -0.8979 -3.3970 -0.6658 311PHE HB2 9656 3.586 6.697 7.096 -0.3541 -1.4601 2.6092 311PHE CG 9657 3.589 6.878 6.985 -0.0890 0.5149 -0.7740 311PHE CD1 9658 3.530 6.797 6.886 -0.0994 -1.1095 0.0856 311PHE HD1 9659 3.498 6.697 6.910 -0.6751 -0.7575 0.8312 311PHE CE1 9660 3.513 6.842 6.753 -0.5912 -0.1675 -0.1280 311PHE HE1 9661 3.461 6.779 6.683 -0.9039 0.2532 -0.2780 311PHE CZ 9662 3.551 6.976 6.725 -0.2540 0.7298 -0.2197 311PHE HZ 9663 3.532 7.022 6.630 1.2370 2.9967 0.5103 311PHE CD2 9664 3.640 7.004 6.957 0.5137 0.0603 -0.0470 311PHE HD2 9665 3.700 7.060 7.027 1.7005 0.9458 -1.6786 311PHE CE2 9666 3.615 7.057 6.827 1.2730 0.0047 -0.5482 311PHE HE2 9667 3.652 7.156 6.806 0.7321 -0.0486 -1.8320 311PHE C 9668 3.734 6.734 7.302 1.2994 -0.9514 0.0623 311PHE O 9669 3.682 6.768 7.410 0.0472 0.5732 0.2360 312PHE N 9670 3.781 6.613 7.287 0.1467 -0.2227 -0.6922 312PHE HN 9671 3.833 6.585 7.207 0.4952 1.0221 -0.9229 312PHE CA 9672 3.754 6.501 7.379 -0.3085 -0.4611 -0.2103 312PHE HA 9673 3.686 6.542 7.452 -0.6520 -0.2668 -0.6323 312PHE CB 9674 3.684 6.386 7.306 1.0527 0.3140 0.0310 312PHE HB1 9675 3.675 6.299 7.375 0.1799 0.9124 0.6889 312PHE HB2 9676 3.738 6.354 7.214 2.8173 1.6196 0.5587 312PHE CG 9677 3.541 6.429 7.268 -0.0011 0.2712 -0.3780 312PHE CD1 9678 3.450 6.480 7.370 0.2481 -0.0253 0.1316 312PHE HD1 9679 3.477 6.476 7.475 0.2630 1.3090 0.1907 312PHE CE1 9680 3.319 6.512 7.334 0.8124 -0.2022 0.6143 312PHE HE1 9681 3.239 6.541 7.401 1.1417 1.8623 0.1784 312PHE CZ 9682 3.274 6.490 7.196 0.3145 -0.4845 0.1681 312PHE HZ 9683 3.172 6.523 7.183 0.0511 -0.1862 2.5574 312PHE CD2 9684 3.493 6.427 7.137 -0.2623 -0.0348 -0.4612 312PHE HD2 9685 3.558 6.406 7.053 -1.2057 0.2535 -1.2743 312PHE CE2 9686 3.360 6.457 7.093 0.0144 0.5867 0.4909 312PHE HE2 9687 3.325 6.450 6.991 -1.8924 2.6848 0.9424 312PHE C 9688 3.864 6.439 7.469 0.5191 0.7794 -0.2703 312PHE O 9689 3.837 6.360 7.557 0.6106 -0.2315 0.0096 313ASP N 9690 3.988 6.478 7.446 0.2030 -1.0596 -0.4710 313ASP HN 9691 4.012 6.526 7.363 0.1250 -3.7654 -2.1781 313ASP CA 9692 4.107 6.446 7.526 -0.1248 0.6697 -0.2641 313ASP HA 9693 4.098 6.351 7.577 1.5707 1.4376 1.6377 313ASP CB 9694 4.227 6.415 7.424 -0.0999 -0.1889 -0.5645 313ASP HB1 9695 4.259 6.514 7.385 -2.2294 -0.2402 -2.6448 313ASP HB2 9696 4.196 6.344 7.344 -1.2983 0.4740 -0.7115 313ASP CG 9697 4.349 6.364 7.488 -0.0117 0.1524 -0.6785 313ASP OD1 9698 4.366 6.360 7.615 -0.0560 -0.5273 -0.1320 313ASP OD2 9699 4.444 6.319 7.414 -0.6079 -0.2754 0.0071 313ASP C 9700 4.137 6.548 7.637 0.5040 -0.5476 0.6581 313ASP O 9701 4.163 6.665 7.602 0.0887 0.1142 0.0774 314PRO N 9702 4.132 6.516 7.772 -0.0248 -0.3016 0.5790 314PRO CD 9703 4.121 6.381 7.825 0.2076 -0.1054 0.1170 314PRO HD1 9704 4.205 6.318 7.788 -0.2064 -0.5315 -0.1113 314PRO HD2 9705 4.026 6.328 7.801 -0.5431 1.0668 0.4263 314PRO CA 9706 4.156 6.619 7.878 0.9638 0.4905 -0.7753 314PRO HA 9707 4.104 6.706 7.841 -1.0818 -0.5729 -0.5106 314PRO CB 9708 4.095 6.544 8.000 -0.9696 -0.7218 0.0858 314PRO HB1 9709 3.985 6.560 7.999 -0.7771 0.7169 0.1530 314PRO HB2 9710 4.140 6.582 8.094 -0.4731 -0.6496 -0.1756 314PRO CG 9711 4.124 6.396 7.976 0.6905 -0.1413 -0.0423 314PRO HG1 9712 4.222 6.363 8.015 0.1408 -0.9385 0.7042 314PRO HG2 9713 4.046 6.330 8.019 0.1760 0.1731 -0.4740 314PRO C 9714 4.296 6.655 7.900 -0.3913 -0.5957 0.4752 314PRO O 9715 4.321 6.736 7.984 -0.3191 -0.0749 0.3713 315ARG N 9716 4.393 6.604 7.830 0.0620 0.2098 -0.0461 315ARG HN 9717 4.382 6.540 7.754 -0.6311 1.1998 -0.8128 315ARG CA 9718 4.535 6.640 7.845 0.7411 0.2803 0.9801 315ARG HA 9719 4.552 6.691 7.939 1.1416 -0.0956 1.1190 315ARG CB 9720 4.625 6.513 7.843 -0.5450 -0.9533 -0.2277 315ARG HB1 9721 4.613 6.457 7.748 0.1400 -0.8484 -0.3757 315ARG HB2 9722 4.583 6.452 7.926 -0.2666 1.0396 1.4629 315ARG CG 9723 4.775 6.532 7.875 -0.3020 -0.0733 -0.1223 315ARG HG1 9724 4.786 6.563 7.981 2.0500 -0.4399 -0.1963 315ARG HG2 9725 4.826 6.605 7.809 -1.9506 -1.2862 -2.8886 315ARG CD 9726 4.852 6.397 7.877 0.2789 -0.5766 -0.0860 315ARG HD1 9727 4.800 6.331 7.950 0.3863 -0.8378 -0.2420 315ARG HD2 9728 4.957 6.396 7.914 0.1010 0.5153 0.4864 315ARG NE 9729 4.837 6.335 7.736 -0.2750 -0.2447 -0.6708 315ARG HE 9730 4.780 6.385 7.670 -2.8883 0.8910 2.2180 315ARG CZ 9731 4.889 6.220 7.695 -0.2422 -0.4741 -0.2658 315ARG NH1 9732 4.964 6.141 7.767 0.0608 -0.0705 0.0517 315ARG HH11 9733 4.975 6.158 7.865 -1.5137 -2.9373 0.8506 315ARG HH12 9734 4.979 6.051 7.726 -1.7417 -1.4312 2.1488 315ARG NH2 9735 4.868 6.183 7.568 -0.5154 0.1512 0.1168 315ARG HH21 9736 4.797 6.240 7.528 -1.2588 -1.7601 -1.4445 315ARG HH22 9737 4.889 6.088 7.546 -0.3547 0.2300 -0.0690 315ARG C 9738 4.581 6.725 7.728 0.0350 0.0426 0.6557 315ARG O 9739 4.665 6.815 7.752 -0.1902 0.6016 -0.2006 316PHE N 9740 4.526 6.688 7.611 0.0028 -0.7654 0.6773 316PHE HN 9741 4.466 6.609 7.610 -1.0541 0.0196 1.0068 316PHE CA 9742 4.553 6.763 7.486 0.3279 0.2380 -0.2091 316PHE HA 9743 4.658 6.766 7.460 -0.0254 0.1932 -1.7539 316PHE CB 9744 4.487 6.686 7.364 0.1241 0.1845 0.2485 316PHE HB1 9745 4.376 6.688 7.370 0.1562 2.6552 0.9799 316PHE HB2 9746 4.526 6.582 7.361 3.3736 1.2985 0.0488 316PHE CG 9747 4.521 6.736 7.223 -0.1701 -0.4176 -0.9618 316PHE CD1 9748 4.635 6.816 7.199 -0.1802 1.0379 0.4325 316PHE HD1 9749 4.694 6.848 7.284 -0.2843 -0.2565 1.0220 316PHE CE1 9750 4.662 6.861 7.065 0.4936 -0.4610 0.0875 316PHE HE1 9751 4.749 6.921 7.042 -0.6207 1.0289 -0.4942 316PHE CZ 9752 4.574 6.815 6.964 -0.6616 -0.5181 0.0841 316PHE HZ 9753 4.605 6.850 6.867 2.3590 1.7494 1.6713 316PHE CD2 9754 4.439 6.698 7.124 0.3690 0.0214 0.2092 316PHE HD2 9755 4.356 6.630 7.142 0.1305 0.4331 0.7062 316PHE CE2 9756 4.463 6.740 6.997 -0.4856 0.1703 -0.5839 316PHE HE2 9757 4.407 6.721 6.906 1.1502 0.0512 -1.6135 316PHE C 9758 4.502 6.903 7.484 -0.1689 0.0227 -0.5568 316PHE O 9759 4.576 6.994 7.448 -0.2105 0.6298 -0.3575 317ARG N 9760 4.379 6.928 7.528 0.3377 0.1708 0.5926 317ARG HN 9761 4.313 6.855 7.543 3.9201 -3.4686 0.3906 317ARG CA 9762 4.340 7.069 7.549 -0.3686 0.0754 -0.3515 317ARG HA 9763 4.395 7.132 7.482 0.8584 -0.6494 -0.0574 317ARG CB 9764 4.189 7.085 7.510 -0.4461 0.3235 0.5575 317ARG HB1 9765 4.183 7.047 7.405 1.3041 -2.6948 1.4174 317ARG HB2 9766 4.166 7.194 7.507 0.4988 0.5311 -1.8749 317ARG CG 9767 4.091 7.026 7.609 0.3151 1.1473 0.3747 317ARG HG1 9768 4.089 7.081 7.705 1.0540 3.1645 -0.7169 317ARG HG2 9769 4.113 6.918 7.627 0.1437 0.6012 -2.1674 317ARG CD 9770 3.944 7.033 7.567 0.1654 -0.0484 -0.0215 317ARG HD1 9771 3.924 6.962 7.484 0.7957 0.6128 -0.7586 317ARG HD2 9772 3.912 7.135 7.536 -1.7563 -0.4395 0.5534 317ARG NE 9773 3.861 6.987 7.681 0.1177 0.8634 -0.6486 317ARG HE 9774 3.781 7.039 7.712 -1.9728 -0.3897 -3.4655 317ARG CZ 9775 3.837 6.859 7.716 0.0200 -0.7830 0.0471 317ARG NH1 9776 3.894 6.755 7.656 -0.2366 -0.0573 -0.6466 317ARG HH11 9777 3.967 6.765 7.588 0.9604 2.9979 0.9145 317ARG HH12 9778 3.844 6.669 7.667 2.8716 -2.2317 -1.9740 317ARG NH2 9779 3.730 6.830 7.794 -0.0516 -0.1129 -0.0813 317ARG HH21 9780 3.681 6.907 7.835 -1.4713 -0.3590 -1.2223 317ARG HH22 9781 3.717 6.735 7.821 -1.4475 -0.5283 -1.9894 317ARG C 9782 4.380 7.122 7.688 -0.2881 -0.2769 0.6564 317ARG O 9783 4.354 7.069 7.797 -0.0858 -0.5441 0.2880 318GLN N 9784 4.470 7.220 7.682 -0.9135 -0.4840 -0.4485 318GLN HN 9785 4.476 7.279 7.601 0.5431 -0.8204 -0.6113 318GLN CA 9786 4.551 7.267 7.792 -0.1717 -0.1018 0.0399 318GLN HA 9787 4.610 7.180 7.819 0.3338 0.1618 -0.2194 318GLN CB 9788 4.649 7.379 7.757 -0.0108 0.0339 0.2989 318GLN HB1 9789 4.721 7.384 7.842 -0.5412 -0.0985 0.7620 318GLN HB2 9790 4.602 7.480 7.762 0.0880 0.0592 0.7881 318GLN CG 9791 4.723 7.355 7.626 0.7309 -0.2010 0.3099 318GLN HG1 9792 4.747 7.452 7.578 0.4396 -0.1232 0.3197 318GLN HG2 9793 4.666 7.283 7.563 -1.2634 -0.6670 2.4802 318GLN CD 9794 4.856 7.271 7.646 -0.9101 0.0691 -0.2908 318GLN OE1 9795 4.866 7.187 7.737 -0.2026 0.3741 0.0416 318GLN NE2 9796 4.953 7.307 7.558 0.1177 -0.2217 -0.4456 318GLN HE21 9797 5.044 7.267 7.572 -1.0027 -2.3071 1.5050 318GLN HE22 9798 4.919 7.365 7.484 -1.5208 0.8069 1.0374 318GLN C 9799 4.482 7.317 7.921 -0.0627 -0.2485 0.6281 318GLN O 9800 4.386 7.392 7.917 0.2531 -0.4216 -0.4771 319ALA N 9801 4.540 7.277 8.040 -0.4368 -0.0949 0.6462 319ALA HN 9802 4.617 7.214 8.032 0.0695 0.7961 -2.4987 319ALA CA 9803 4.505 7.320 8.170 -0.0371 0.7800 0.0510 319ALA HA 9804 4.451 7.413 8.163 0.7951 1.3644 1.0642 319ALA CB 9805 4.412 7.218 8.248 0.3470 -0.3282 -0.9141 319ALA HB1 9806 4.385 7.275 8.340 0.4226 -0.0516 -1.0616 319ALA HB2 9807 4.464 7.122 8.270 -1.5890 -0.9345 1.4704 319ALA HB3 9808 4.325 7.213 8.179 1.1623 1.8989 -2.2340 319ALA C 9809 4.622 7.357 8.253 0.0767 0.0770 0.1109 319ALA O 9810 4.735 7.324 8.211 0.6371 -0.0853 -0.5486 319ALA NT 9811 4.602 7.417 8.375 -0.7220 -0.8863 -0.4711 319ALA HNT 9812 4.513 7.448 8.406 -0.1759 -0.6848 1.0242 319ALA CAT 9813 4.712 7.440 8.472 0.3287 -0.3295 -0.1378 319ALA HT1 9814 4.715 7.353 8.540 2.8319 -1.4520 -1.5399 319ALA HT2 9815 4.678 7.525 8.535 -1.6959 -1.1372 -0.0577 319ALA HT3 9816 4.808 7.447 8.416 0.1709 -1.5531 -0.5803 320POPC N 9817 6.803 7.734 7.603 0.1843 -0.3229 1.0419 320POPC C12 9818 6.779 7.622 7.501 -0.0342 0.7269 0.4478 320POPC H12A 9819 6.873 7.590 7.459 -0.6672 -1.1641 0.3832 320POPC H12B 9820 6.712 7.644 7.419 -0.6593 -3.5116 -0.4042 320POPC C13 9821 6.673 7.792 7.648 0.7176 -0.7404 -0.8121 320POPC H13A 9822 6.617 7.820 7.560 0.1534 -0.7254 -0.4522 320POPC H13B 9823 6.624 7.711 7.699 0.6103 0.6121 1.3941 320POPC H13C 9824 6.678 7.878 7.715 1.4197 -0.0059 -1.7765 320POPC C14 9825 6.873 7.678 7.722 0.5447 0.2919 -0.0985 320POPC H14A 9826 6.814 7.603 7.772 0.3105 -0.3802 -1.3472 320POPC H14B 9827 6.969 7.630 7.707 -0.3128 -1.0307 -1.6782 320POPC H14C 9828 6.878 7.760 7.792 1.6015 -0.0615 0.2654 320POPC C15 9829 6.875 7.843 7.532 -0.6120 0.3487 -0.5303 320POPC H15A 9830 6.970 7.809 7.494 -0.9065 -1.5500 0.3226 320POPC H15B 9831 6.899 7.925 7.599 0.2028 0.8409 -1.3948 320POPC H15C 9832 6.827 7.892 7.448 3.3548 1.9476 -2.1079 320POPC C11 9833 6.708 7.493 7.553 0.7075 -0.1002 0.3757 320POPC H11A 9834 6.742 7.458 7.653 -0.7855 1.9156 1.6909 320POPC H11B 9835 6.738 7.417 7.478 1.4037 1.6900 -1.2401 320POPC P 9836 6.472 7.497 7.432 -0.2267 -0.0120 0.0850 320POPC O13 9837 6.454 7.351 7.418 0.2547 0.0149 -0.0158 320POPC O14 9838 6.540 7.565 7.318 -0.0985 0.1778 0.1913 320POPC O12 9839 6.568 7.520 7.556 0.3831 0.0851 -0.2178 320POPC O11 9840 6.341 7.573 7.470 0.1194 0.3070 -0.7056 320POPC C1 9841 6.211 7.530 7.424 -0.0313 -0.1966 0.1385 320POPC HA 9842 6.138 7.587 7.485 0.3237 -0.1809 0.5565 320POPC HB 9843 6.198 7.425 7.458 -2.5318 -0.8094 -2.4199 320POPC C2 9844 6.176 7.536 7.273 -0.0199 0.0722 -0.6976 320POPC HS 9845 6.068 7.514 7.258 -0.6309 0.4742 2.3027 320POPC O21 9846 6.265 7.455 7.190 0.7676 -0.1913 0.2705 320POPC C21 9847 6.241 7.317 7.193 -0.0557 0.6623 0.3345 320POPC O22 9848 6.154 7.267 7.264 0.1442 0.0436 -0.2144 320POPC C22 9849 6.354 7.251 7.111 0.2968 -0.6297 -0.0233 320POPC H2R 9850 6.393 7.162 7.165 -0.5607 -1.0259 -0.0424 320POPC H2S 9851 6.436 7.326 7.107 -0.0915 -0.2723 -2.2141 320POPC C3 9852 6.199 7.684 7.219 0.0068 0.1656 0.3719 320POPC HX 9853 6.306 7.700 7.245 0.0661 1.6667 -0.6975 320POPC HY 9854 6.142 7.759 7.279 0.2246 0.8109 -0.2098 320POPC O31 9855 6.159 7.690 7.076 -0.2816 -0.2776 -0.1431 320POPC C31 9856 6.245 7.730 6.990 -0.7196 -0.3931 -0.8441 320POPC O32 9857 6.365 7.742 7.001 -0.0898 -0.1308 0.4978 320POPC C32 9858 6.183 7.754 6.849 0.4618 -0.0734 -0.0966 320POPC H2X 9859 6.147 7.859 6.847 -0.8341 -0.4218 1.7998 320POPC H2Y 9860 6.096 7.686 6.835 0.7635 -0.4818 -0.0161 320POPC C23 9861 6.304 7.217 6.971 -0.3110 -0.2764 0.3654 320POPC H3R 9862 6.198 7.185 6.967 -1.1411 2.2979 -1.7757 320POPC H3S 9863 6.358 7.133 6.923 -1.9179 0.1827 -2.4376 320POPC C24 9864 6.310 7.344 6.880 -0.7407 0.9626 0.5095 320POPC H4R 9865 6.405 7.367 6.827 -2.1346 1.9846 -1.6761 320POPC H4S 9866 6.293 7.435 6.942 0.0714 1.0769 0.5761 320POPC C25 9867 6.203 7.341 6.778 0.3390 0.5378 0.3665 320POPC H5R 9868 6.221 7.434 6.720 1.2270 0.4337 0.4699 320POPC H5S 9869 6.106 7.343 6.833 0.5191 -4.5097 1.4127 320POPC C26 9870 6.211 7.215 6.690 0.3015 -0.9486 0.0508 320POPC H6R 9871 6.121 7.211 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330POPC C3811263 6.493 5.734 6.696 0.3099 -0.7908 0.1919 330POPC H8X11264 6.601 5.721 6.714 0.5595 1.5266 0.5826 330POPC H8Y11265 6.474 5.839 6.726 0.9385 -0.9713 1.2596 330POPC C3911266 6.460 5.718 6.548 0.2476 0.2801 -0.3442 330POPC H9X11267 6.480 5.816 6.501 1.2497 1.4392 2.3400 330POPC H9Y11268 6.351 5.695 6.555 -0.0518 2.0428 1.4994 330POPC C31011269 6.537 5.600 6.490 0.1955 0.1557 -0.4303 330POPC H10X11270 6.489 5.503 6.516 0.7182 0.1678 0.6225 330POPC H10Y11271 6.642 5.599 6.528 -0.3616 1.8897 1.2919 330POPC C31111272 6.524 5.592 6.334 0.7494 -0.3755 0.1909 330POPC H11X11273 6.564 5.493 6.304 0.8680 0.0311 -1.0380 330POPC H11Y11274 6.585 5.661 6.272 1.3601 -1.6387 -0.6395 330POPC C31211275 6.377 5.589 6.298 0.2534 -0.1833 0.1315 330POPC H12X11276 6.340 5.694 6.297 0.4347 -0.0217 3.2809 330POPC H12Y11277 6.320 5.526 6.369 -1.2386 1.7288 0.6986 330POPC C31311278 6.344 5.542 6.158 0.2043 0.8833 0.1126 330POPC H13X11279 6.235 5.558 6.140 0.3394 0.4357 -1.2756 330POPC H13Y11280 6.359 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H7S11349 9.438 7.294 6.922 -0.4137 0.4635 0.5598 331POPC C2811350 9.271 7.345 6.788 -0.4782 0.2988 -0.3491 331POPC H8R11351 9.199 7.309 6.865 -0.8756 -0.9632 -1.2650 331POPC H8S11352 9.294 7.257 6.724 -1.5990 1.2365 -2.0945 331POPC C2911353 9.216 7.458 6.707 -0.4019 0.4080 -0.6350 331POPC H9111354 9.200 7.540 6.779 1.1926 -1.6351 2.2635 331POPC C21011355 9.192 7.462 6.573 -0.1968 -0.3034 0.0269 331POPC H10111356 9.132 7.543 6.530 -0.1670 -1.0398 -1.4587 331POPC C21111357 9.191 7.344 6.483 -0.1183 1.2412 -0.1684 331POPC H11R11358 9.183 7.252 6.545 0.8764 0.2187 -1.4982 331POPC H11S11359 9.300 7.331 6.463 0.4806 1.2179 2.6418 331POPC C21211360 9.102 7.350 6.362 0.1607 0.1317 -0.2827 331POPC H12R11361 8.998 7.351 6.401 0.9074 1.5179 1.8652 331POPC H12S11362 9.119 7.257 6.303 -0.5178 0.1800 -0.5559 331POPC C21311363 9.137 7.461 6.270 -0.5882 -0.7941 -0.1900 331POPC H13R11364 9.237 7.447 6.223 1.2790 0.5411 3.0113 331POPC H13S11365 9.124 7.563 6.313 -0.7313 -0.5852 -0.7272 331POPC C21411366 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6.766 0.8153 -1.2225 0.3086 393POPC H4Y19695 4.233 1.832 6.801 -0.0812 0.0510 -0.9849 393POPC C3519696 4.157 2.018 6.699 -0.1277 0.1921 0.2044 393POPC H5X19697 4.212 2.099 6.752 1.5569 -0.2802 -0.7306 393POPC H5Y19698 4.058 2.053 6.664 0.3740 2.8252 1.2022 393POPC C3619699 4.224 1.970 6.568 -0.0135 0.6589 0.2915 393POPC H6X19700 4.164 1.886 6.526 0.7168 0.5867 -0.6084 393POPC H6Y19701 4.325 1.932 6.594 -0.4417 -0.6615 0.1258 393POPC C3719702 4.223 2.083 6.467 -0.1034 0.3842 -0.1197 393POPC H7X19703 4.292 2.157 6.512 1.3627 0.3046 -2.1325 393POPC H7Y19704 4.125 2.130 6.445 1.0658 3.4382 0.6283 393POPC C3819705 4.284 2.041 6.337 0.0533 -0.2909 -0.0921 393POPC H8X19706 4.207 1.981 6.284 -0.7841 2.1841 -1.8865 393POPC H8Y19707 4.373 1.978 6.356 0.0843 0.3938 2.4699 393POPC C3919708 4.311 2.167 6.255 0.3546 -0.4155 0.4313 393POPC H9X19709 4.393 2.225 6.303 1.4442 -1.2564 -0.3605 393POPC H9Y19710 4.218 2.227 6.263 -1.3031 -2.8440 0.2198 393POPC C31019711 4.345 2.157 6.109 0.4482 -0.6611 0.0350 393POPC H10X19712 4.260 2.117 6.049 -0.7290 0.5828 0.8171 393POPC H10Y19713 4.423 2.079 6.095 2.9777 1.5913 0.8130 393POPC C31119714 4.380 2.304 6.064 0.2500 1.0687 0.1720 393POPC H11X19715 4.483 2.323 6.102 0.2644 -0.1015 0.7579 393POPC H11Y19716 4.313 2.380 6.109 0.5571 0.7847 1.1297 393POPC C31219717 4.392 2.322 5.914 0.2728 -0.9866 -0.2877 393POPC H12X19718 4.296 2.304 5.861 0.9465 0.2804 -2.0528 393POPC H12Y19719 4.462 2.245 5.876 1.2821 0.2918 -1.1117 393POPC C31319720 4.446 2.468 5.886 0.9247 0.7077 0.2530 393POPC H13X19721 4.533 2.488 5.952 0.7980 1.1051 0.3017 393POPC H13Y19722 4.366 2.537 5.920 1.8015 1.6784 0.3931 393POPC C31419723 4.472 2.500 5.738 -0.6510 0.0555 -0.2016 393POPC H14X19724 4.383 2.495 5.673 0.5856 0.8923 -2.0796 393POPC H14Y19725 4.549 2.430 5.700 1.3908 0.5084 2.6967 393POPC C31519726 4.527 2.640 5.730 -0.3288 -0.4512 -0.4671 393POPC H15X19727 4.623 2.640 5.785 -0.3284 -0.5789 -0.4680 393POPC H15Y19728 4.461 2.708 5.789 -1.4441 -1.5561 -0.4144 393POPC C31619729 4.558 2.692 5.594 0.2112 -0.4200 0.0140 393POPC H16X19730 4.593 2.797 5.597 -2.4756 0.5268 1.4401 393POPC H16Y19731 4.476 2.670 5.522 0.1591 -1.5445 0.3883 393POPC H16Z19732 4.643 2.634 5.553 1.9085 0.2028 2.4395 394POPC N19733 12.110 7.394 6.808 -0.8372 0.1660 -0.2836 394POPC C1219734 12.040 7.275 6.756 0.4010 0.0095 0.7507 394POPC H12A19735 12.036 7.194 6.828 2.4971 -0.8273 0.0094 394POPC H12B19736 12.087 7.229 6.670 -2.8764 -1.7444 -0.2845 394POPC C1319737 12.100 7.517 6.732 -0.8163 -0.4772 -0.0794 394POPC H13A19738 12.159 7.503 6.643 -2.7248 -2.2238 -1.1531 394POPC H13B19739 11.998 7.528 6.698 -0.6943 -0.3531 -0.4079 394POPC H13C19740 12.145 7.601 6.783 2.7114 -1.4538 -1.2885 394POPC C1419741 12.069 7.433 6.947 -0.6424 -0.3856 -0.8100 394POPC H14A19742 12.128 7.520 6.971 -2.5582 1.3278 -1.9989 394POPC H14B19743 11.968 7.471 6.951 -0.0039 1.3675 -0.2703 394POPC H14C19744 12.086 7.355 7.020 -0.1769 0.2980 -0.1641 394POPC C1519745 0.089 7.353 6.830 0.3040 -0.3869 -0.3945 394POPC H15A19746 0.158 7.436 6.844 3.1346 -2.5062 -0.9114 394POPC H15B19747 0.124 7.298 6.744 1.2368 -1.4292 0.6342 394POPC H15C19748 0.095 7.293 6.919 -0.3237 0.9478 0.5737 394POPC C1119749 11.899 7.321 6.723 -0.2053 -0.4483 -0.9088 394POPC H11A19750 11.844 7.358 6.812 0.6309 0.3734 -0.7298 394POPC H11B19751 11.861 7.217 6.712 1.9213 -1.7601 2.4581 394POPC P19752 11.742 7.455 6.583 -0.1128 -0.1613 -0.0267 394POPC O1319753 11.728 7.584 6.656 -0.1054 0.3996 -0.0331 394POPC O1419754 11.644 7.351 6.610 0.6632 0.0420 0.1178 394POPC O1219755 11.886 7.405 6.606 0.1353 -0.2879 0.5979 394POPC O1119756 11.743 7.478 6.431 0.1782 -0.4135 0.2084 394POPC C119757 11.760 7.605 6.369 -0.4056 0.5236 -0.3769 394POPC HA19758 11.783 7.590 6.261 -3.6961 -0.3005 -1.0811 394POPC HB19759 11.842 7.662 6.418 0.9474 -1.0099 -0.7628 394POPC C219760 11.626 7.683 6.374 -0.6295 -0.5761 0.4290 394POPC HS19761 11.605 7.694 6.483 -0.1573 -0.4841 0.5160 394POPC O2119762 11.530 7.609 6.300 0.5026 -0.5207 -0.6254 394POPC C2119763 11.407 7.657 6.321 -0.0456 0.1630 -0.2431 394POPC O2219764 11.369 7.730 6.411 -0.5334 -0.5177 -0.2133 394POPC C2219765 11.320 7.612 6.206 -0.0255 0.0881 -0.4148 394POPC H2R19766 11.373 7.529 6.155 0.2398 1.8825 -3.2676 394POPC H2S19767 11.295 7.689 6.130 0.2569 0.1033 -0.4934 394POPC C319768 11.655 7.827 6.311 -0.0386 0.4647 0.3039 394POPC HX19769 11.714 7.890 6.381 3.9227 -0.4339 -1.9255 394POPC HY19770 11.552 7.865 6.294 0.5246 0.6476 -3.2800 394POPC O3119771 11.723 7.817 6.188 0.0100 -0.5537 0.0639 394POPC C3119772 11.824 7.903 6.160 0.2472 -0.2822 -0.7474 394POPC O3219773 11.849 7.997 6.236 0.2296 -0.7743 0.1860 394POPC C3219774 11.903 7.865 6.033 0.2549 -0.1495 0.3350 394POPC H2X19775 11.943 7.762 6.045 -1.6583 -0.8053 1.6166 394POPC H2Y19776 11.978 7.947 6.024 -1.8339 1.8298 0.0163 394POPC C2319777 11.180 7.564 6.245 0.0538 0.9011 -0.3456 394POPC H3R19778 11.134 7.636 6.316 -0.0265 -1.8122 2.5777 394POPC H3S19779 11.190 7.459 6.279 0.4303 0.3149 -2.1402 394POPC C2419780 11.083 7.560 6.121 -0.1997 0.4323 -0.7526 394POPC H4R19781 11.075 7.666 6.089 2.6053 0.8778 -0.1906 394POPC H4S19782 10.980 7.528 6.150 0.0761 -1.1852 -1.4343 394POPC C2519783 11.124 7.474 6.005 0.3566 0.0438 0.5285 394POPC H5R19784 11.221 7.505 5.960 0.0623 -1.9396 -1.6554 394POPC H5S19785 11.049 7.486 5.924 0.6679 -0.3342 0.1753 394POPC C2619786 11.124 7.325 6.047 0.1969 -0.2184 0.1319 394POPC H6R19787 11.023 7.303 6.087 0.1315 -0.0472 0.0596 394POPC H6S19788 11.198 7.304 6.127 -0.4010 -0.8267 0.5356 394POPC C2719789 11.149 7.235 5.930 0.1161 -0.1239 0.0287 394POPC H7R19790 11.114 7.297 5.845 1.2423 -1.0157 -1.1220 394POPC H7S19791 11.092 7.140 5.923 1.7031 -1.0051 -1.6763 394POPC C2819792 11.302 7.199 5.902 -0.0063 -0.8286 0.1183 394POPC H8R19793 11.321 7.114 5.971 2.3046 -1.3896 -1.1062 394POPC H8S19794 11.361 7.289 5.930 0.5565 -1.4582 0.9908 394POPC C2919795 11.316 7.173 5.754 -0.5193 -0.5147 0.3325 394POPC H9119796 11.279 7.078 5.714 0.5285 -0.3802 -1.0509 394POPC C21019797 11.371 7.256 5.656 0.0486 0.3090 -1.4111 394POPC H10119798 11.383 7.220 5.553 -0.5194 0.9048 -1.6904 394POPC C21119799 11.445 7.384 5.684 -0.7249 -0.1506 0.4535 394POPC H11R19800 11.479 7.398 5.789 0.9204 -0.0465 -0.0719 394POPC H11S19801 11.381 7.472 5.662 -1.8580 -0.9460 0.4317 394POPC C21219802 11.578 7.412 5.604 0.1823 0.5289 -0.3383 394POPC H12R19803 11.620 7.509 5.637 -1.2720 1.5740 -1.4521 394POPC H12S19804 11.562 7.408 5.494 -0.9512 0.0169 -0.1652 394POPC C21319805 11.682 7.304 5.627 -1.0601 -0.1886 0.0943 394POPC H13R19806 11.630 7.220 5.577 0.5115 -1.5850 0.7104 394POPC H13S19807 11.706 7.278 5.733 2.6222 0.7660 -0.3706 394POPC C21419808 11.819 7.336 5.556 0.7263 -0.0698 -0.2424 394POPC H14R19809 11.788 7.382 5.460 -2.0805 1.0197 1.0786 394POPC H14S19810 11.857 7.235 5.529 -0.2498 -0.9040 1.3443 394POPC C21519811 11.927 7.411 5.637 0.4745 0.4792 0.6899 394POPC H15R19812 11.939 7.360 5.736 -1.7018 -0.2318 0.6407 394POPC H15S19813 11.900 7.516 5.663 0.1770 0.1596 1.7083 394POPC C21619814 12.060 7.420 5.554 0.2490 -0.1292 0.3976 394POPC H16R19815 12.049 7.461 5.451 -1.7109 -2.6838 -0.5146 394POPC H16S19816 12.084 7.313 5.539 0.3827 -0.5355 3.0527 394POPC C21719817 0.000 7.495 5.624 -0.6154 0.4281 0.2748 394POPC H17R19818 12.163 7.462 5.730 2.5030 -3.1586 -0.4722 394POPC H17S19819 12.155 7.604 5.604 0.5055 0.4589 -0.3370 394POPC C21819820 0.147 7.462 5.586 0.0320 -0.0372 0.4254 394POPC H18R19821 0.157 7.356 5.617 -0.5591 0.2528 1.6668 394POPC H18S19822 0.231 7.517 5.634 -0.3405 1.3653 -0.4517 394POPC H18T19823 0.151 7.473 5.475 -1.3141 1.0150 0.4500 394POPC C3319824 11.835 7.857 5.895 0.3845 0.2685 0.0950 394POPC H3X19825 11.784 7.951 5.865 0.2019 0.1199 -0.0630 394POPC H3Y19826 11.755 7.779 5.896 -1.2702 1.6440 -4.1122 394POPC C3419827 11.934 7.833 5.774 0.6950 0.5338 -0.0489 394POPC H4X19828 11.994 7.739 5.770 -1.2704 -0.8464 0.9923 394POPC H4Y19829 11.993 7.926 5.766 0.2742 0.6532 -2.2530 394POPC C3519830 11.854 7.836 5.644 0.4225 0.0259 -0.3804 394POPC H5X19831 11.791 7.928 5.637 -0.6764 -0.7469 -1.0502 394POPC H5Y19832 11.778 7.756 5.633 -0.4552 0.7180 0.4087 394POPC C3619833 11.954 7.841 5.529 -0.2361 0.1222 0.3323 394POPC H6X19834 12.009 7.744 5.534 1.3254 0.9702 0.0603 394POPC H6Y19835 12.017 7.931 5.545 -1.8644 1.5631 -0.9809 394POPC C3719836 11.891 7.859 5.387 -0.3230 -0.3787 0.1460 394POPC H7X19837 11.828 7.950 5.390 -3.3580 -2.3780 0.7466 394POPC H7Y19838 11.819 7.776 5.379 -2.4333 1.1966 1.6599 394POPC C3819839 11.997 7.858 5.280 -0.0136 -0.4494 -0.3447 394POPC H8X19840 12.075 7.782 5.304 -1.4692 -1.2056 2.4698 394POPC H8Y19841 12.042 7.959 5.292 -0.1405 -0.6683 3.0983 394POPC C3919842 11.947 7.841 5.137 -0.4343 -0.5958 0.0635 394POPC H9X19843 11.848 7.892 5.133 0.1990 0.8368 1.5883 394POPC H9Y19844 11.935 7.734 5.110 0.3398 -0.2666 -1.7488 394POPC C31019845 12.040 7.905 5.033 -0.0534 -0.2249 -0.1157 394POPC H10X19846 12.132 7.842 5.036 -0.2870 -0.5582 0.2201 394POPC H10Y19847 12.073 8.007 5.062 0.6747 0.2893 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-0.3409 -1.8556 2.5083 394POPC H16Y19865 0.118 8.249 4.462 -2.4427 0.9336 -0.6367 394POPC H16Z19866 0.053 8.144 4.329 -0.6312 1.2325 1.0495 395POPC N19867 9.640 11.613 7.675 0.6206 0.0506 -0.2636 395POPC C1219868 9.508 11.678 7.621 0.5437 -0.2113 -0.7472 395POPC H12A19869 9.521 11.786 7.618 -0.0375 -0.0818 0.6612 395POPC H12B19870 9.434 11.649 7.694 0.3597 2.7366 0.3829 395POPC C1319871 9.752 11.664 7.596 0.5422 0.5715 -0.1869 395POPC H13A19872 9.740 11.629 7.494 -1.3755 -0.6596 0.4130 395POPC H13B19873 9.775 11.769 7.598 -1.3010 1.0053 0.2298 395POPC H13C19874 9.839 11.612 7.635 0.3286 -0.4774 -1.0567 395POPC C1419875 9.660 11.642 7.815 -0.2249 0.8088 0.4943 395POPC H14A19876 9.580 11.591 7.867 -0.8165 -2.5470 -3.2074 395POPC H14B19877 9.750 11.588 7.840 0.6781 1.5652 -0.9803 395POPC H14C19878 9.668 11.747 7.839 0.7207 0.8285 0.0947 395POPC C1519879 9.640 11.459 7.669 0.6891 -0.3826 0.0953 395POPC H15A19880 9.545 11.418 7.701 1.1373 -2.1689 -0.7102 395POPC H15B19881 9.718 11.414 7.729 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0.6260 0.6620 0.0024 410POPC C1421885 11.740 8.111 6.998 0.1689 -0.6739 0.1999 410POPC H14A21886 11.696 8.018 6.968 -0.5686 -1.1272 2.4764 410POPC H14B21887 11.687 8.143 7.087 -0.6685 2.1387 -1.1778 410POPC H14C21888 11.703 8.181 6.924 0.1336 -1.0923 -0.1835 410POPC C1521889 11.946 8.103 6.871 -0.6535 0.0754 0.0694 410POPC H15A21890 11.913 8.005 6.840 0.9883 -0.1163 -1.2358 410POPC H15B21891 12.053 8.106 6.883 -0.7334 -1.2901 1.3741 410POPC H15C21892 11.911 8.172 6.795 -0.6426 0.5557 0.4921 410POPC C1121893 11.879 8.323 7.184 -0.3538 -0.4582 0.1034 410POPC H11A21894 11.778 8.284 7.209 -1.3076 -0.3597 -3.1756 410POPC H11B21895 11.868 8.432 7.164 0.2286 -0.7470 -1.9617 410POPC P21896 12.122 8.335 7.282 0.2581 -0.7521 0.2212 410POPC O1321897 0.029 8.202 7.282 -0.1306 -0.0309 -0.3611 410POPC O1421898 12.155 8.427 7.390 -0.6717 -0.7407 -0.0858 410POPC O1221899 11.970 8.297 7.290 0.0599 0.3607 0.5362 410POPC O1121900 12.143 8.407 7.145 0.0434 -0.3667 -0.6197 410POPC C121901 0.112 8.407 7.085 -0.1211 0.4799 0.3916 410POPC HA21902 0.181 8.345 7.146 -1.0248 -0.8535 0.1011 410POPC HB21903 0.139 8.515 7.076 0.1340 0.3102 -1.1918 410POPC C221904 0.113 8.363 6.934 -0.7539 0.5373 -0.3463 410POPC HS21905 0.211 8.396 6.893 -1.1281 1.1002 -0.7973 410POPC O2121906 0.006 8.427 6.866 0.2062 -0.3124 -0.0008 410POPC C2121907 0.025 8.441 6.734 1.1788 0.2180 -0.1491 410POPC O2221908 0.125 8.420 6.674 0.2345 0.1329 -0.1823 410POPC C2221909 12.067 8.483 6.667 -0.0771 0.4537 0.1300 410POPC H2R21910 12.081 8.585 6.626 3.6438 -0.3047 -0.8653 410POPC H2S21911 11.981 8.479 6.737 -0.4318 0.7820 -0.2812 410POPC C321912 0.113 8.208 6.931 -0.6017 0.1152 -0.2225 410POPC HX21913 0.038 8.169 7.003 0.4540 -0.2704 0.6949 410POPC HY21914 0.210 8.170 6.970 -0.4307 2.3046 1.7290 410POPC O3121915 0.080 8.167 6.800 -0.2374 -0.1380 0.1630 410POPC C3121916 0.183 8.113 6.726 0.3761 -0.4115 -0.0534 410POPC O3221917 0.297 8.092 6.760 0.3384 0.0756 0.0579 410POPC C3221918 0.132 8.075 6.588 -0.1424 0.2629 0.4381 410POPC H2X21919 0.053 8.146 6.558 0.1888 0.9668 1.2082 410POPC H2Y21920 0.090 7.972 6.591 -0.6871 0.4500 4.9951 410POPC C2321921 12.044 8.387 6.543 0.3014 -0.4560 0.2655 410POPC H3R21922 12.024 8.283 6.578 -2.9269 -0.2518 -0.6260 410POPC H3S21923 12.139 8.378 6.487 -0.2178 -0.0995 -0.6940 410POPC C2421924 11.933 8.448 6.463 -0.1585 0.7311 -0.1813 410POPC H4R21925 11.943 8.555 6.434 1.0344 0.6231 -0.2291 410POPC H4S21926 11.834 8.442 6.513 -0.7665 -2.1495 -1.5362 410POPC C2521927 11.906 8.375 6.326 0.5354 0.0618 -0.5618 410POPC H5R21928 11.956 8.276 6.340 0.2477 -0.3804 -2.4387 410POPC H5S21929 11.963 8.424 6.244 0.3326 0.0513 -0.7083 410POPC C2621930 11.760 8.355 6.288 0.5218 0.1183 0.9073 410POPC H6R21931 11.701 8.449 6.275 1.0148 0.3589 0.3158 410POPC H6S21932 11.704 8.293 6.360 -1.8060 -0.1844 -1.0286 410POPC C2721933 11.746 8.273 6.154 0.2165 0.4149 0.0521 410POPC H7R21934 11.844 8.221 6.143 0.3373 0.6743 -0.1255 410POPC H7S21935 11.742 8.350 6.073 -2.3964 -0.1719 -0.4591 410POPC C2821936 11.626 8.183 6.136 0.4913 0.3291 -0.4609 410POPC H8R21937 11.614 8.104 6.213 0.0485 -0.9883 -1.8127 410POPC H8S21938 11.627 8.132 6.037 -2.5398 -1.6555 0.3998 410POPC C2921939 11.501 8.274 6.132 -0.5453 0.2255 -0.1960 410POPC H9121940 11.483 8.323 6.229 -1.0393 -0.2047 -0.0635 410POPC C21021941 11.426 8.307 6.029 0.8732 -0.6615 0.3574 410POPC H10121942 11.343 8.378 6.040 -0.0309 -1.2836 -1.8412 410POPC C21121943 11.446 8.265 5.884 0.6702 -0.5534 0.0728 410POPC H11R21944 11.379 8.181 5.853 0.4431 -0.6682 0.8447 410POPC H11S21945 11.548 8.222 5.877 1.0397 0.2219 0.6277 410POPC C21221946 11.433 8.374 5.779 -0.3265 0.1985 0.2992 410POPC H12R21947 11.326 8.403 5.784 -1.1526 -2.4998 0.3254 410POPC H12S21948 11.455 8.326 5.681 -1.9637 -1.4605 0.6901 410POPC C21321949 11.528 8.487 5.804 0.0122 0.8945 -0.0739 410POPC H13R21950 11.633 8.456 5.785 -0.2880 -0.2020 0.0143 410POPC H13S21951 11.512 8.533 5.904 -3.4444 1.1399 -0.6121 410POPC C21421952 11.504 8.603 5.709 -0.0843 0.4559 -0.0943 410POPC H14R21953 11.396 8.631 5.713 0.2552 1.6869 0.8301 410POPC H14S21954 11.520 8.557 5.609 2.3673 -3.4077 1.8193 410POPC C21521955 11.597 8.718 5.746 -0.5668 0.3013 -0.2578 410POPC H15R21956 11.702 8.681 5.738 -0.8775 -0.3621 -1.4409 410POPC H15S21957 11.573 8.742 5.852 2.2406 2.4578 0.0113 410POPC C21621958 11.593 8.845 5.660 -0.5040 -0.0515 -0.5170 410POPC H16R21959 11.487 8.856 5.626 -1.0186 -0.8890 0.7139 410POPC H16S21960 11.642 8.825 5.562 -0.5326 -1.4894 -0.2630 410POPC C21721961 11.656 8.961 5.734 -0.4838 -0.3917 0.0786 410POPC H17R21962 11.763 8.932 5.741 -1.1869 -3.5860 -1.0497 410POPC H17S21963 11.623 8.961 5.840 -2.2360 0.4720 -0.4340 410POPC C21821964 11.620 9.096 5.674 0.0657 0.5769 -0.2569 410POPC H18R21965 11.513 9.118 5.695 -0.2358 -1.3671 0.5016 410POPC H18S21966 11.639 9.104 5.565 0.0970 0.2524 -0.2770 410POPC H18T21967 11.678 9.176 5.723 0.2858 0.1414 0.2106 410POPC C3321968 0.238 8.064 6.477 0.1438 -0.6746 0.1086 410POPC H3X21969 0.306 7.984 6.512 -0.2702 -1.5575 -1.0505 410POPC H3Y21970 0.300 8.156 6.474 -0.6593 -0.0478 1.5249 410POPC C3421971 0.188 8.052 6.329 -0.0446 -0.4225 -0.2205 410POPC H4X21972 0.122 7.963 6.328 2.1189 -2.1123 0.0243 410POPC H4Y21973 0.271 8.020 6.263 0.8051 -3.5453 2.1285 410POPC C3521974 0.114 8.171 6.269 -0.0375 0.1163 0.0097 410POPC H5X21975 0.176 8.264 6.273 -0.2954 0.2490 1.9977 410POPC H5Y21976 0.017 8.192 6.319 -1.4925 1.0264 -3.0093 410POPC C3621977 0.103 8.136 6.121 0.1502 0.3457 -0.1538 410POPC H6X21978 0.064 8.032 6.112 -0.5657 0.3988 1.7158 410POPC H6Y21979 0.200 8.139 6.067 -0.5391 -0.1201 -1.4721 410POPC C3721980 12.166 8.229 6.063 -0.0170 0.6348 0.2406 410POPC H7X21981 0.028 8.336 6.067 1.0032 0.3799 -0.3698 410POPC H7Y21982 12.074 8.225 6.126 -0.2130 0.7934 -0.0319 410POPC C3821983 12.142 8.204 5.914 -0.0189 -0.8494 0.1426 410POPC H8X21984 12.099 8.102 5.915 1.7291 -1.6538 -0.9349 410POPC H8Y21985 0.072 8.205 5.860 0.6996 -0.6214 1.3947 410POPC C3921986 12.038 8.294 5.848 0.3350 0.7591 1.3265 410POPC H9X21987 12.062 8.403 5.848 -3.4518 1.7304 0.3672 410POPC H9Y21988 11.937 8.288 5.896 -1.0685 0.0437 -1.5297 410POPC C31021989 12.009 8.258 5.699 -0.8557 0.2523 -0.1676 410POPC H10X21990 11.965 8.156 5.693 -1.3490 0.4003 0.6702 410POPC H10Y21991 12.104 8.254 5.641 0.1828 2.1980 1.2798 410POPC C31121992 11.903 8.346 5.626 -0.8042 -0.0052 -0.4097 410POPC H11X21993 11.945 8.440 5.587 -0.8855 0.3876 0.4212 410POPC H11Y21994 11.833 8.370 5.709 -0.5584 -1.8724 0.3993 410POPC C31221995 11.840 8.260 5.510 0.2038 0.4509 -1.1224 410POPC H12X21996 11.761 8.323 5.463 -2.0061 0.9762 2.8582 410POPC H12Y21997 11.785 8.177 5.560 0.4352 0.4740 -0.8228 410POPC C31321998 11.942 8.207 5.412 0.1889 0.4129 0.6955 410POPC H13X21999 11.896 8.150 5.329 -0.5135 4.1429 -1.7692 410POPC H13Y22000 12.013 8.145 5.470 -1.2544 0.3594 2.4945 410POPC C31422001 12.017 8.314 5.340 -0.2472 -0.3907 0.1156 410POPC H14X22002 12.077 8.381 5.406 -0.5110 -1.4624 1.4871 410POPC H14Y22003 11.942 8.377 5.289 1.1033 1.0215 -0.2107 410POPC C31522004 12.131 8.259 5.245 -0.0488 0.1400 -0.4708 410POPC H15X22005 0.016 8.343 5.195 0.2764 -0.4881 -1.2100 410POPC H15Y22006 12.086 8.199 5.163 -1.6249 -0.6708 0.9309 410POPC C31622007 0.066 8.176 5.310 -0.1954 0.9002 0.5868 410POPC H16X22008 0.119 8.125 5.227 -0.8014 -0.4582 1.0006 410POPC H16Y22009 0.029 8.097 5.380 -0.1653 0.1138 -0.2590 410POPC H16Z22010 0.144 8.231 5.367 0.2877 -0.5887 1.4421 411POPC N22011 8.692 3.071 7.957 0.0368 -0.0152 0.0178 411POPC C1222012 8.605 3.178 8.023 0.6237 -0.2883 -0.6950 411POPC H12A22013 8.673 3.237 8.084 -1.4435 -1.1698 2.7181 411POPC H12B22014 8.553 3.132 8.105 0.4528 1.0028 -0.0404 411POPC C1322015 8.608 2.959 7.909 -0.4071 0.1702 -0.0079 411POPC H13A22016 8.668 2.884 7.860 0.0001 -0.2221 1.0577 411POPC H13B22017 8.554 2.903 7.984 1.4007 -0.8832 0.5825 411POPC H13C22018 8.543 3.012 7.842 1.2004 0.9251 -1.0393 411POPC C1422019 8.781 3.120 7.848 -0.6763 0.8139 -0.5474 411POPC H14A22020 8.828 3.037 7.798 -0.7627 1.0684 -1.0545 411POPC H14B22021 8.720 3.175 7.778 1.0743 2.2964 -0.9781 411POPC H14C22022 8.861 3.179 7.890 1.0635 0.0850 -2.6148 411POPC C1522023 8.787 3.016 8.062 -0.1123 0.1189 0.6971 411POPC H15A22024 8.724 2.963 8.132 0.0869 1.1750 1.7198 411POPC H15B22025 8.838 3.096 8.114 1.7533 1.2016 -2.5286 411POPC H15C22026 8.856 2.947 8.018 0.1988 1.2077 -0.6121 411POPC C1122027 8.511 3.270 7.936 -0.1081 0.5216 1.1862 411POPC H11A22028 8.442 3.330 7.999 -2.3688 -0.5114 -0.2158 411POPC H11B22029 8.446 3.196 7.886 0.8866 -0.5157 1.3871 411POPC P22030 8.672 3.465 7.878 0.2946 -0.0460 0.2654 411POPC O1322031 8.796 3.467 7.794 0.4741 -0.0910 0.3134 411POPC O1422032 8.696 3.473 8.025 0.8350 -0.4552 0.8140 411POPC O1222033 8.579 3.348 7.839 0.8389 -0.1005 0.2271 411POPC O1122034 8.592 3.593 7.839 -0.6518 -0.3100 0.1076 411POPC C122035 8.449 3.587 7.821 -0.3143 0.4971 -0.3887 411POPC HA22036 8.404 3.683 7.853 0.3515 0.4215 0.8075 411POPC HB22037 8.401 3.504 7.878 -1.6147 0.8620 -0.9238 411POPC C222038 8.413 3.572 7.674 0.4154 -0.2144 -0.4563 411POPC HS22039 8.442 3.472 7.636 0.4981 -0.9528 1.4488 411POPC O2122040 8.480 3.680 7.600 0.3994 -0.1784 0.2153 411POPC C2122041 8.574 3.637 7.518 0.6858 -0.0292 0.1910 411POPC O2222042 8.601 3.518 7.498 0.0887 0.0490 -0.3379 411POPC C2222043 8.642 3.753 7.442 0.3947 0.0732 -0.0261 411POPC H2R22044 8.712 3.715 7.364 -0.2209 -2.8354 0.7229 411POPC H2S22045 8.711 3.797 7.516 0.3469 0.0787 0.0147 411POPC C322046 8.257 3.588 7.658 -0.5193 -0.1678 0.2475 411POPC HX22047 8.224 3.690 7.691 -1.2027 0.4381 -2.1206 411POPC HY22048 8.218 3.514 7.731 0.7689 1.5509 2.8443 411POPC O3122049 8.218 3.578 7.520 -0.2207 0.3359 0.6898 411POPC C3122050 8.203 3.454 7.469 -0.6626 -0.1644 -0.1938 411POPC O3222051 8.237 3.351 7.527 0.8468 -0.4335 -0.2773 411POPC C3222052 8.164 3.456 7.328 0.0812 0.3161 1.4308 411POPC H2X22053 8.084 3.531 7.314 0.9159 0.9610 -0.1801 411POPC H2Y22054 8.129 3.356 7.296 -0.6582 1.4266 -1.6192 411POPC C2322055 8.541 3.853 7.390 0.0073 -1.0515 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C2922073 8.343 3.794 6.822 0.4037 0.1415 -0.0639 411POPC H9122074 8.324 3.766 6.926 0.4412 0.5466 0.0544 411POPC C21022075 8.262 3.745 6.730 0.8470 -0.1342 -0.2671 411POPC H10122076 8.188 3.670 6.760 -0.7512 1.7632 0.7386 411POPC C21122077 8.251 3.786 6.587 0.0249 -0.2270 0.2021 411POPC H11R22078 8.350 3.833 6.572 0.0515 0.8146 2.9954 411POPC H11S22079 8.173 3.865 6.578 -0.0821 -0.4521 -0.9356 411POPC C21222080 8.223 3.684 6.480 0.2857 -0.6586 -0.2733 411POPC H12R22081 8.148 3.609 6.514 -0.9369 0.1765 -1.1036 411POPC H12S22082 8.317 3.627 6.459 0.3483 -0.1658 -1.4032 411POPC C21322083 8.170 3.733 6.346 0.2347 0.5192 0.2069 411POPC H13R22084 8.232 3.822 6.322 -1.0547 1.0415 -1.3950 411POPC H13S22085 8.066 3.770 6.359 -0.5849 -1.7981 0.6536 411POPC C21422086 8.188 3.628 6.232 -0.2552 -0.5115 -0.2778 411POPC H14R22087 8.131 3.539 6.265 -0.4904 -0.4782 -0.5833 411POPC H14S22088 8.298 3.611 6.237 -0.2954 -1.8317 -2.4881 411POPC C21522089 8.132 3.678 6.099 -0.4616 0.3681 0.5726 411POPC H15R22090 8.191 3.609 6.035 -1.6262 -0.8376 0.7592 411POPC H15S22091 8.152 3.787 6.088 0.7616 0.1349 0.2619 411POPC C21622092 7.987 3.644 6.090 0.2056 -0.1866 0.1284 411POPC H16R22093 7.932 3.704 6.166 -1.7995 -0.0212 -1.3715 411POPC H16S22094 7.969 3.536 6.108 -1.9718 -0.0892 -1.1013 411POPC C21722095 7.920 3.700 5.961 -0.2187 -0.5460 0.8967 411POPC H17R22096 7.989 3.693 5.874 0.2504 -0.8132 1.2848 411POPC H17S22097 7.897 3.809 5.971 -0.3285 -0.3282 -1.2592 411POPC C21822098 7.795 3.626 5.929 0.6946 0.2493 0.2831 411POPC H18R22099 7.833 3.523 5.913 1.7752 0.6913 -0.1345 411POPC H18S22100 7.746 3.669 5.839 -1.3604 -0.1497 1.1652 411POPC H18T22101 7.723 3.626 6.014 -0.8139 -1.2413 -0.9397 411POPC C3322102 8.285 3.491 7.237 -0.2655 0.1775 0.2255 411POPC H3X22103 8.336 3.585 7.267 0.6470 -0.0999 -0.3926 411POPC H3Y22104 8.241 3.504 7.136 2.3480 1.6501 -0.8321 411POPC C3422105 8.387 3.379 7.225 0.2889 -0.5641 0.3598 411POPC H4X22106 8.334 3.287 7.192 0.5912 -1.0041 1.0666 411POPC H4Y22107 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431POPC H14C24702 3.552 2.059 7.652 -0.5323 2.7695 1.2291 431POPC C1524703 3.412 2.196 7.832 -0.0412 0.5821 0.0825 431POPC H15A24704 3.341 2.277 7.845 -1.9326 -1.0602 0.4626 431POPC H15B24705 3.513 2.226 7.807 -0.0240 1.0263 0.6590 431POPC H15C24706 3.421 2.148 7.928 -0.4666 1.2018 0.4380 431POPC C1124707 3.245 2.312 7.621 0.0462 0.5699 1.0857 431POPC H11A24708 3.205 2.359 7.528 1.9715 -1.8629 -1.1093 431POPC H11B24709 3.322 2.388 7.647 -0.0338 1.2427 -0.4872 431POPC P24710 2.996 2.263 7.695 -0.1284 -0.2620 -0.4862 431POPC O1324711 2.911 2.341 7.785 0.3683 0.4726 -0.0160 431POPC O1424712 2.994 2.115 7.689 0.1553 -0.5694 -0.2921 431POPC O1224713 3.142 2.310 7.724 0.0896 -0.3386 -0.1758 431POPC O1124714 2.962 2.321 7.552 0.2175 -0.0836 0.1652 431POPC C124715 2.848 2.266 7.482 0.5313 0.4668 0.2844 431POPC HA24716 2.785 2.347 7.441 1.1288 1.1371 0.6726 431POPC HB24717 2.778 2.214 7.550 1.4306 0.2280 1.0502 431POPC C224718 2.890 2.180 7.353 -0.3314 -0.2387 0.8842 431POPC HS24719 2.925 2.083 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431POPC H3S24737 3.214 2.196 7.055 -2.9354 -0.3528 -0.4069 431POPC C2424738 3.299 2.380 7.017 -0.2744 -0.0062 -0.5711 431POPC H4R24739 3.308 2.481 7.063 2.1138 -0.1937 -0.4619 431POPC H4S24740 3.276 2.394 6.909 -3.0134 -1.0480 -0.1902 431POPC C2524741 3.439 2.319 7.029 -0.4874 0.1497 0.1513 431POPC H5R24742 3.430 2.226 6.970 1.7993 -0.5325 0.7745 431POPC H5S24743 3.468 2.290 7.133 0.2265 -1.5046 -0.4727 431POPC C2624744 3.552 2.404 6.981 0.4518 -0.2292 0.1578 431POPC H6R24745 3.651 2.354 6.991 0.2706 -0.3185 1.7326 431POPC H6S24746 3.557 2.484 7.059 4.5143 0.2223 -0.3466 431POPC C2724747 3.536 2.469 6.840 -0.0310 1.2795 -0.1278 431POPC H7R24748 3.630 2.522 6.812 0.6558 1.3492 2.1115 431POPC H7S24749 3.450 2.540 6.844 1.0109 2.5985 -0.1711 431POPC C2824750 3.512 2.355 6.728 0.2710 -0.0242 -0.1416 431POPC H8R24751 3.497 2.396 6.626 0.2408 -1.7734 -0.8777 431POPC H8S24752 3.416 2.302 6.744 0.1062 0.3446 0.1036 431POPC C2924753 3.620 2.255 6.729 -0.8659 0.4141 -0.3687 431POPC H9124754 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432POPC H12X24944 8.555 0.742 6.051 -0.7505 1.3098 -0.2919 432POPC H12Y24945 8.458 0.860 6.141 -2.4499 -0.5092 0.7001 432POPC C31324946 8.350 0.761 5.987 -0.0932 -0.2569 0.1704 432POPC H13X24947 8.249 0.745 6.031 0.4525 -4.2104 0.3340 432POPC H13Y24948 8.358 0.686 5.906 0.5367 1.0516 -1.0178 432POPC C31424949 8.359 0.890 5.914 0.3895 -0.0004 -0.3816 432POPC H14X24950 8.460 0.929 5.886 0.9261 -1.9098 -1.2467 432POPC H14Y24951 8.320 0.965 5.986 0.6219 0.0515 -0.3057 432POPC C31524952 8.275 0.896 5.782 0.1162 0.4806 0.3552 432POPC H15X24953 8.172 0.862 5.806 1.4299 -3.7201 0.9530 432POPC H15Y24954 8.315 0.814 5.718 -1.4471 -1.7543 2.0592 432POPC C31624955 8.296 1.034 5.719 0.3765 0.3572 -0.4032 432POPC H16X24956 8.243 1.038 5.621 -0.3160 -0.1592 -0.0551 432POPC H16Y24957 8.406 1.049 5.710 0.2321 1.5562 -0.3226 432POPC H16Z24958 8.258 1.113 5.786 -0.5495 0.1844 -0.7034 433POPC N24959 4.967 2.642 8.061 0.4201 -0.3198 0.1214 433POPC C1224960 4.880 2.648 7.936 0.5829 -0.5324 -0.2632 433POPC 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435POPC H10X25340 11.812 3.854 5.808 -0.1441 -1.1332 -0.1201 435POPC H10Y25341 11.909 3.707 5.791 -0.1567 -1.1425 2.0714 435POPC C31125342 12.011 3.886 5.701 0.1703 -0.3569 0.4623 435POPC H11X25343 12.059 3.817 5.629 1.8064 1.3483 -0.1499 435POPC H11Y25344 12.090 3.939 5.757 -0.2357 -0.3358 1.0231 435POPC C31225345 11.941 4.000 5.619 -0.7719 1.1369 0.4768 435POPC H12X25346 11.851 3.950 5.576 1.0563 -2.6427 0.6556 435POPC H12Y25347 12.002 4.042 5.536 -2.5927 -0.6918 -1.9255 435POPC C31325348 11.900 4.127 5.701 -0.0028 -0.3966 -0.3246 435POPC H13X25349 11.985 4.191 5.733 -2.7621 3.8635 -0.6917 435POPC H13Y25350 11.841 4.097 5.790 -0.5387 -3.7522 -1.6445 435POPC C31425351 11.812 4.225 5.620 -0.5754 0.7934 0.3879 435POPC H14X25352 11.747 4.169 5.549 0.7605 -2.3195 1.4600 435POPC H14Y25353 11.875 4.287 5.552 -1.8315 1.7224 0.0319 435POPC C31525354 11.721 4.329 5.689 -0.3683 -0.3973 -0.4244 435POPC H15X25355 11.786 4.391 5.754 0.9833 -2.6824 0.4959 435POPC H15Y25356 11.646 4.268 5.744 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467POPC H14Y29641 1.646 8.454 5.394 -0.2320 -0.2360 -0.2994 467POPC C31529642 1.731 8.626 5.492 0.2722 -0.4894 -0.2782 467POPC H15X29643 1.706 8.711 5.560 1.6036 0.0850 -0.4907 467POPC H15Y29644 1.755 8.679 5.398 0.3655 -1.3751 -0.7652 467POPC C31629645 1.859 8.562 5.545 -0.0873 0.7738 0.7465 467POPC H16X29646 1.936 8.639 5.561 -0.6228 1.5459 -0.2956 467POPC H16Y29647 1.886 8.469 5.490 0.1796 1.5420 -0.4378 467POPC H16Z29648 1.843 8.526 5.649 0.5645 2.2034 1.3704 468POPC N29649 3.133 11.132 7.733 -0.1894 -0.0222 -0.0605 468POPC C1229650 3.029 11.104 7.625 0.2848 -0.1731 -0.4026 468POPC H12A29651 2.938 11.153 7.657 1.3101 1.0039 0.7930 468POPC H12B29652 3.007 10.998 7.621 -1.4841 0.1345 0.2279 468POPC C1329653 3.234 11.022 7.730 -0.0730 -0.0910 -0.0175 468POPC H13A29654 3.323 11.037 7.790 -0.3203 -2.0453 0.9323 468POPC H13B29655 3.187 10.925 7.737 -1.8309 0.6448 -0.9721 468POPC H13C29656 3.265 11.020 7.627 2.2143 0.3730 0.6022 468POPC C1429657 3.198 11.265 7.704 -0.5758 -0.3768 -0.4249 468POPC H14A29658 3.277 11.293 7.772 -0.5056 -1.4056 -0.0619 468POPC H14B29659 3.246 11.268 7.607 2.1495 -0.7033 0.8117 468POPC H14C29660 3.120 11.339 7.696 -0.3426 -0.1468 -0.5997 468POPC C1529661 3.075 11.122 7.872 -0.2981 0.1761 -0.8304 468POPC H15A29662 3.011 11.038 7.890 0.1539 0.4043 2.3411 468POPC H15B29663 3.016 11.207 7.904 0.9955 0.5077 0.8064 468POPC H15C29664 3.159 11.121 7.939 -0.6586 2.4112 -0.2619 468POPC C1129665 3.063 11.145 7.483 -0.0884 0.4719 -0.2721 468POPC H11A29666 3.066 11.256 7.482 -1.9918 0.6231 1.6571 468POPC H11B29667 2.978 11.102 7.425 -0.0852 1.7211 -1.2475 468POPC P29668 3.279 11.150 7.339 0.2022 -0.3161 0.5097 468POPC O1329669 3.384 11.055 7.291 -0.2307 0.2030 0.0045 468POPC O1429670 3.323 11.277 7.403 -0.3333 -0.3979 0.3559 468POPC O1229671 3.183 11.073 7.441 0.3029 -0.4285 0.1929 468POPC O1129672 3.176 11.186 7.221 -0.2782 -0.1133 -0.1616 468POPC C129673 3.097 11.082 7.170 0.2348 -0.0017 0.1196 468POPC HA29674 2.989 11.108 7.170 -0.3449 -2.1731 0.6314 468POPC HB29675 3.098 10.986 7.227 -2.9304 -0.6830 -0.7487 468POPC C229676 3.152 11.044 7.025 0.0129 0.5101 -0.4014 468POPC HS29677 3.261 11.028 7.034 0.0266 1.6874 3.5155 468POPC O2129678 3.109 11.144 6.935 0.3610 0.0281 0.4796 468POPC C2129679 3.201 11.203 6.857 -0.0330 0.2437 0.2236 468POPC O2229680 3.322 11.181 6.868 0.0489 -0.2944 -0.8063 468POPC C2229681 3.139 11.306 6.763 1.0940 0.0911 -0.0894 468POPC H2R29682 3.164 11.403 6.810 -2.0275 -0.2827 2.7815 468POPC H2S29683 3.029 11.286 6.768 0.7629 1.9926 2.5854 468POPC C329684 3.093 10.908 6.968 -0.3952 -0.1080 -0.2231 468POPC HX29685 2.984 10.929 6.956 -0.8469 -1.5208 1.0844 468POPC HY29686 3.106 10.831 7.046 -1.1201 -2.1837 -2.0543 468POPC O3129687 3.151 10.875 6.837 -0.1464 0.6258 -0.1377 468POPC C3129688 3.257 10.800 6.845 0.1071 -0.0141 -0.7548 468POPC O3229689 3.305 10.758 6.951 0.5047 -0.3620 0.5390 468POPC C3229690 3.303 10.768 6.703 0.2567 -0.2547 0.2804 468POPC H2X29691 3.210 10.766 6.644 -0.4407 -3.0174 1.3000 468POPC 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H13B31933 11.036 2.521 7.455 -1.8203 2.3014 -0.5100 485POPC H13C31934 10.861 2.527 7.447 -0.8163 0.4985 -0.3573 485POPC C1431935 11.045 2.254 7.361 0.6173 -0.5046 0.2023 485POPC H14A31936 11.138 2.295 7.325 -0.1853 -1.8810 -4.0957 485POPC H14B31937 11.072 2.205 7.453 0.0645 -1.6190 -0.2086 485POPC H14C31938 11.006 2.176 7.296 0.0064 -0.3952 0.4264 485POPC C1531939 10.921 2.414 7.227 -0.6472 -0.3000 -0.0481 485POPC H15A31940 10.998 2.488 7.207 -0.7130 -0.6268 -1.6637 485POPC H15B31941 10.822 2.449 7.201 -0.7067 -0.8026 -0.5046 485POPC H15C31942 10.932 2.341 7.148 0.4289 1.3091 -1.4744 485POPC C1131943 10.759 2.159 7.285 -0.6457 0.2464 -0.2968 485POPC H11A31944 10.762 2.182 7.177 1.4730 -0.3594 -0.4127 485POPC H11B31945 10.658 2.117 7.308 -0.6771 0.1437 -0.6154 485POPC P31946 10.838 1.933 7.399 0.4149 -0.0636 0.3310 485POPC O1331947 10.768 1.977 7.523 -0.1885 0.4748 -0.5476 485POPC O1431948 10.974 1.879 7.413 0.3680 0.5314 0.0907 485POPC O1231949 10.853 2.048 7.294 0.6815 0.3554 0.9997 485POPC O1131950 10.745 1.828 7.336 0.3464 0.1803 -0.1236 485POPC C131951 10.791 1.750 7.215 -0.2768 -0.1387 -0.3108 485POPC HA31952 10.829 1.655 7.260 3.2737 0.7107 -1.1934 485POPC HB31953 10.876 1.797 7.162 0.6186 -1.4842 -0.1367 485POPC C231954 10.671 1.722 7.118 0.5675 -0.6208 -0.0500 485POPC HS31955 10.598 1.657 7.171 -2.1543 1.1519 -1.4158 485POPC O2131956 10.720 1.669 6.994 -0.2170 0.6048 -0.1206 485POPC C2131957 10.639 1.580 6.942 -0.2903 0.2218 0.4252 485POPC O2231958 10.539 1.534 6.993 0.0916 -0.0332 -0.0797 485POPC C2231959 10.691 1.539 6.798 0.1444 0.7139 0.0545 485POPC H2R31960 10.700 1.428 6.803 0.7144 0.7998 1.4910 485POPC H2S31961 10.797 1.572 6.795 0.5544 -0.3084 1.7636 485POPC C331962 10.596 1.859 7.083 -0.8760 -0.0867 -0.3265 485POPC HX31963 10.667 1.927 7.031 1.1637 -0.3068 1.9758 485POPC HY31964 10.572 1.911 7.178 -0.3114 -2.5406 1.2642 485POPC O3131965 10.478 1.829 7.003 -0.0893 0.2905 -0.0530 485POPC C3131966 10.357 1.857 7.054 -0.4520 -0.6476 -0.5524 485POPC O3231967 10.338 1.915 7.161 -0.3159 0.8351 0.1457 485POPC C3231968 10.241 1.789 6.965 0.1833 0.5304 0.2108 485POPC H2X31969 10.153 1.857 6.972 0.3550 0.7872 -0.0901 485POPC H2Y31970 10.205 1.699 7.018 -1.0857 1.1597 0.4568 485POPC C2331971 10.598 1.602 6.691 -0.5856 -0.4609 0.4387 485POPC H3R31972 10.574 1.708 6.713 -2.7201 0.1929 -3.9849 485POPC H3S31973 10.501 1.550 6.681 -2.1762 2.4399 -0.2324 485POPC C2431974 10.671 1.610 6.553 -0.0243 0.0478 0.1678 485POPC H4R31975 10.759 1.677 6.564 0.6347 -0.9634 1.5011 485POPC H4S31976 10.605 1.641 6.470 -2.6288 -1.6776 1.4513 485POPC C2531977 10.725 1.471 6.512 -0.5310 0.2027 -0.4972 485POPC H5R31978 10.639 1.400 6.511 -0.2429 -0.2325 1.3978 485POPC H5S31979 10.790 1.425 6.589 -1.2028 -0.5297 -0.3569 485POPC C2631980 10.803 1.466 6.384 0.4631 -0.3737 0.0840 485POPC H6R31981 10.908 1.500 6.398 0.0625 0.8136 0.2825 485POPC H6S31982 10.759 1.531 6.305 1.7248 1.0034 0.4668 485POPC C2731983 10.807 1.324 6.315 -0.1323 0.1669 -0.0446 485POPC H7R31984 10.704 1.285 6.322 -0.5148 1.4208 2.7323 485POPC H7S31985 10.864 1.249 6.375 1.3926 -0.6955 -2.4168 485POPC C2831986 10.864 1.326 6.166 -0.7664 0.2360 -0.6481 485POPC H8R31987 10.961 1.380 6.175 -2.2064 3.3042 -1.7807 485POPC H8S31988 10.805 1.404 6.111 -0.9902 1.3551 1.1177 485POPC C2931989 10.858 1.197 6.096 -0.1499 -0.1421 0.2139 485POPC H9131990 10.929 1.120 6.130 -2.1357 -1.3224 1.9239 485POPC C21031991 10.776 1.160 5.999 0.0109 0.7526 0.7502 485POPC H10131992 10.792 1.060 5.955 -0.3820 0.0763 2.0915 485POPC C21131993 10.660 1.242 5.949 -0.4847 0.5657 0.0732 485POPC H11R31994 10.643 1.329 6.017 1.4017 -0.4141 1.9583 485POPC H11S31995 10.567 1.182 5.942 -0.6727 0.8349 0.2271 485POPC C21231996 10.694 1.292 5.810 0.0242 -0.6407 -0.4535 485POPC H12R31997 10.751 1.217 5.752 -2.1550 -1.6583 -1.4005 485POPC H12S31998 10.766 1.377 5.814 0.0130 -0.3702 -3.6254 485POPC C21331999 10.567 1.338 5.730 -0.7819 -0.5458 0.2527 485POPC H13R32000 10.495 1.258 5.703 -1.6867 0.1024 0.6676 485POPC H13S32001 10.602 1.387 5.637 -1.3835 -4.0400 -1.9882 485POPC C21432002 10.476 1.431 5.822 0.5825 -0.1433 -0.5770 485POPC H14R32003 10.550 1.505 5.859 -0.5276 1.6953 -1.9214 485POPC H14S32004 10.435 1.371 5.906 -0.1007 1.1934 0.0666 485POPC C21532005 10.366 1.514 5.761 0.1922 0.0288 -0.9013 485POPC H15R32006 10.311 1.443 5.696 -0.0490 -2.4572 1.7926 485POPC H15S32007 10.405 1.590 5.690 -1.9730 2.5794 0.4342 485POPC C21632008 10.257 1.574 5.860 0.3534 0.0032 -0.0474 485POPC H16R32009 10.300 1.611 5.956 -0.3566 0.6304 0.0353 485POPC H16S32010 10.177 1.500 5.882 1.2008 -0.5844 1.2317 485POPC C21732011 10.190 1.694 5.794 0.6659 0.0907 0.1720 485POPC H17R32012 10.262 1.778 5.780 -0.7258 0.9949 -2.3564 485POPC H17S32013 10.118 1.728 5.871 -2.4352 -1.0829 -2.0060 485POPC C21832014 10.120 1.663 5.662 -0.4355 -0.2903 -0.0429 485POPC H18R32015 10.182 1.638 5.574 0.1282 1.0555 -0.0489 485POPC H18S32016 10.050 1.746 5.635 -2.3352 -0.9062 2.5912 485POPC H18T32017 10.062 1.569 5.668 0.2028 -0.7320 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499POPC H9133866 2.627 2.004 6.521 -1.5044 0.0628 -0.5675 499POPC C21033867 2.721 2.143 6.391 0.0513 0.1627 0.4253 499POPC H10133868 2.671 2.236 6.423 -0.9271 0.0835 -0.7690 499POPC C21133869 2.807 2.159 6.269 0.2165 -0.5985 0.6466 499POPC H11R33870 2.741 2.122 6.187 -0.8113 0.4671 0.9652 499POPC H11S33871 2.896 2.093 6.282 1.2118 0.7292 0.7412 499POPC C21233872 2.848 2.303 6.238 -0.5594 -0.3357 -0.8453 499POPC H12R33873 2.767 2.369 6.273 0.2889 -0.9352 2.6056 499POPC H12S33874 2.862 2.310 6.128 -2.5124 1.2570 -1.0435 499POPC C21333875 2.971 2.341 6.320 -0.4638 0.3054 -0.8666 499POPC H13R33876 3.032 2.250 6.301 -0.1121 -0.3456 2.6798 499POPC H13S33877 2.960 2.336 6.431 1.2798 -1.5062 -0.7157 499POPC C21433878 3.042 2.470 6.282 0.2815 -0.3544 -0.7916 499POPC H14R33879 2.970 2.555 6.286 1.2805 0.5569 -1.5770 499POPC H14S33880 3.074 2.463 6.176 1.0448 -0.3640 -0.5611 499POPC C21533881 3.159 2.503 6.370 -0.4730 0.3442 0.1533 499POPC H15R33882 3.239 2.426 6.366 -2.3584 -1.7087 -0.2877 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615POPC C2149377 2.976 9.604 3.724 -0.1422 0.8938 0.2310 615POPC O2249378 3.062 9.523 3.680 -0.1557 0.1899 0.4698 615POPC C2249379 2.834 9.595 3.677 0.2245 0.3452 0.6248 615POPC H2R49380 2.833 9.570 3.569 1.0865 2.7562 0.0159 615POPC H2S49381 2.796 9.698 3.688 0.0600 0.1973 1.5345 615POPC C349382 3.154 9.812 3.948 -0.5832 0.0035 0.4669 615POPC HX49383 3.074 9.885 3.972 0.0216 0.9024 -0.2311 615POPC HY49384 3.248 9.870 3.942 -0.9383 0.6001 0.5470 615POPC O3149385 3.155 9.719 4.054 -0.0122 -0.0392 -0.2040 615POPC C3149386 3.273 9.653 4.067 -0.0155 -0.4933 -0.0009 615POPC O3249387 3.374 9.667 3.999 0.2165 -0.3083 -0.1539 615POPC C3249388 3.279 9.563 4.193 -0.6332 0.0773 -0.2381 615POPC H2X49389 3.378 9.512 4.186 -0.5577 0.3669 -1.6377 615POPC H2Y49390 3.200 9.485 4.196 -0.8254 0.1713 -1.8671 615POPC C2349391 2.737 9.502 3.756 0.6809 -0.5578 0.1519 615POPC H3R49392 2.637 9.518 3.710 0.9453 -1.3230 -0.7034 615POPC H3S49393 2.732 9.531 3.864 4.1193 -1.0517 0.5729 615POPC C2449394 2.782 9.360 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615POPC H16R49429 3.234 8.487 4.418 1.8522 3.3321 2.5367 615POPC H16S49430 3.056 8.460 4.387 -0.6233 0.4436 0.7455 615POPC C21749431 3.130 8.429 4.590 0.1465 -0.6545 -0.3405 615POPC H17R49432 3.073 8.335 4.577 2.3357 -2.4937 2.1908 615POPC H17S49433 3.077 8.488 4.668 0.9602 -0.7964 0.3398 615POPC C21849434 3.273 8.396 4.647 0.4924 0.5782 -0.0019 615POPC H18R49435 3.253 8.360 4.750 -1.7657 2.1300 0.1873 615POPC H18S49436 3.327 8.491 4.669 1.4806 0.0615 -0.1583 615POPC H18T49437 3.328 8.323 4.585 -0.6840 -0.9919 0.7412 615POPC C3349438 3.278 9.653 4.315 -0.8198 -0.5876 -0.3092 615POPC H3X49439 3.180 9.706 4.320 -1.3018 -1.3749 -1.1246 615POPC H3Y49440 3.353 9.732 4.293 -1.0309 -0.5573 -0.9243 615POPC C3449441 3.305 9.577 4.444 0.0959 0.7370 -0.2455 615POPC H4X49442 3.226 9.506 4.476 1.5463 -0.9601 -0.3148 615POPC H4Y49443 3.318 9.646 4.530 3.0988 -0.3986 0.3345 615POPC C3549444 3.435 9.487 4.446 0.3208 0.7585 -0.0229 615POPC H5X49445 3.507 9.554 4.395 0.6829 2.1524 2.1670 615POPC 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10.674 5.817 0.3309 0.7477 -0.1122 712POPC H16X62476 1.984 10.592 5.864 -1.0451 0.7258 -1.7550 712POPC H16Y62477 1.981 10.764 5.839 -1.8166 -1.0325 1.6589 712POPC H16Z62478 2.141 10.679 5.868 -0.3617 0.6506 1.2762 713POPC N62479 1.811 10.249 3.179 -0.7278 -0.3190 0.5018 713POPC C1262480 1.745 10.268 3.312 0.1383 -0.1011 0.2725 713POPC H12A62481 1.648 10.314 3.300 1.0073 1.9976 0.8315 713POPC H12B62482 1.800 10.336 3.375 -1.0902 1.0938 0.1159 713POPC C1362483 1.948 10.172 3.192 0.8334 0.6338 0.8341 713POPC H13A62484 1.930 10.076 3.238 -0.4746 -0.2126 -1.3180 713POPC H13B62485 1.993 10.169 3.094 1.7617 1.5703 1.2108 713POPC H13C62486 2.016 10.227 3.255 2.6949 -1.5150 0.8356 713POPC C1462487 1.723 10.190 3.075 -0.0333 -0.3686 -0.1245 713POPC H14A62488 1.657 10.267 3.040 1.8580 1.3411 -0.0587 713POPC H14B62489 1.780 10.158 2.989 3.1899 0.5384 1.5506 713POPC H14C62490 1.667 10.108 3.118 1.1848 -2.5215 -2.3674 713POPC C1562491 1.849 10.389 3.126 0.3959 -0.5151 0.0507 713POPC H15A62492 1.767 10.459 3.125 1.0952 0.3281 -1.4042 713POPC H15B62493 1.893 10.382 3.028 -1.1675 -0.3272 -0.6890 713POPC H15C62494 1.931 10.416 3.191 0.2974 -1.3742 0.5485 713POPC C1162495 1.719 10.138 3.395 0.4448 0.8498 0.0064 713POPC H11A62496 1.652 10.158 3.481 1.5191 3.4562 0.3163 713POPC H11B62497 1.817 10.104 3.435 0.7984 0.9146 -0.7751 713POPC P62498 1.705 9.888 3.306 0.1594 -0.1749 0.1414 713POPC O1362499 1.843 9.891 3.264 -0.8336 -0.0513 0.5008 713POPC O1462500 1.614 9.822 3.217 0.2101 0.6967 -0.2552 713POPC O1262501 1.649 10.035 3.323 -0.2123 0.1053 0.2603 713POPC O1162502 1.696 9.823 3.444 -0.0948 0.4680 -0.3600 713POPC C162503 1.577 9.827 3.526 -0.2048 -0.5498 0.8940 713POPC HA62504 1.539 9.724 3.542 0.0288 -0.6728 0.6619 713POPC HB62505 1.504 9.898 3.482 1.4126 1.3389 1.0884 713POPC C262506 1.619 9.895 3.666 0.4356 -0.9314 -0.1655 713POPC HS62507 1.683 9.980 3.632 1.1390 -2.0290 -1.6893 713POPC O2162508 1.694 9.803 3.748 -0.5123 0.0869 -0.1704 713POPC C2162509 1.824 9.828 3.741 -0.8225 0.7941 0.3176 713POPC O2262510 1.885 9.899 3.663 0.4821 -0.4422 0.3502 713POPC C2262511 1.888 9.757 3.862 -0.0457 0.0501 -0.2802 713POPC H2R62512 1.982 9.712 3.824 -1.0147 -1.2666 -1.2049 713POPC H2S62513 1.818 9.675 3.888 2.1573 -1.6933 0.4513 713POPC C362514 1.491 9.943 3.745 0.1319 0.1536 -0.0552 713POPC HX62515 1.428 9.855 3.773 -0.5072 0.7893 0.5311 713POPC HY62516 1.440 9.996 3.662 1.8214 0.2024 -1.0866 713POPC O3162517 1.516 10.038 3.853 0.1469 0.0451 0.4868 713POPC C3162518 1.404 10.065 3.919 -0.2012 -0.2314 0.1022 713POPC O3262519 1.291 10.028 3.884 0.1178 0.1810 0.0493 713POPC C3262520 1.434 10.165 4.034 -0.0130 0.6860 0.1156 713POPC H2X62521 1.543 10.183 4.041 -0.1720 1.6711 0.1436 713POPC H2Y62522 1.378 10.115 4.117 -1.2474 -0.3849 -1.3062 713POPC C2362523 1.922 9.860 3.972 -0.1856 -0.1131 0.4995 713POPC H3R62524 1.841 9.903 4.034 1.4384 1.3108 1.7566 713POPC H3S62525 1.965 9.954 3.931 2.6110 -1.4636 0.1035 713POPC C2462526 2.032 9.811 4.068 -0.5884 -0.4442 0.3669 713POPC H4R62527 2.090 9.762 3.987 -0.3015 1.0841 -0.3859 713POPC H4S62528 2.004 9.730 4.139 -1.1914 0.4273 1.1604 713POPC C2562529 2.115 9.920 4.140 0.9136 -0.0668 -0.0973 713POPC H5R62530 2.149 9.991 4.062 -0.0917 -1.5370 -1.9358 713POPC H5S62531 2.202 9.872 4.191 0.8618 1.8263 1.9351 713POPC C2662532 2.046 10.008 4.241 -0.5129 -0.3403 0.1098 713POPC H6R62533 1.972 10.072 4.188 -0.4308 -0.3322 0.0045 713POPC H6S62534 2.108 10.092 4.277 2.1986 -2.0539 -0.2910 713POPC C2762535 1.970 9.935 4.354 0.3984 0.4337 -0.0034 713POPC H7R62536 2.024 9.841 4.380 1.8925 -0.0259 -4.1288 713POPC H7S62537 1.865 9.903 4.337 0.0535 0.2980 2.0851 713POPC C2862538 1.961 10.021 4.478 0.5902 -0.4139 0.3099 713POPC H8R62539 1.906 10.114 4.450 0.5159 -1.0634 -1.9394 713POPC H8S62540 2.067 10.054 4.491 0.3180 0.5824 0.1072 713POPC C2962541 1.892 9.940 4.591 -0.0312 0.6553 0.9293 713POPC H9162542 1.782 9.939 4.593 -0.0853 -0.9334 -0.1453 713POPC C21062543 1.960 9.875 4.692 0.5270 0.1991 0.1202 713POPC H10162544 1.902 9.814 4.763 -0.6754 0.9592 -0.1813 713POPC C21162545 2.109 9.886 4.708 0.2434 0.7902 0.6416 713POPC H11R62546 2.124 9.919 4.813 -0.8441 -0.4340 1.1979 713POPC H11S62547 2.156 9.965 4.645 -2.5127 1.9884 -0.0774 713POPC C21262548 2.181 9.745 4.699 -0.4803 0.0790 -0.0163 713POPC H12R62549 2.290 9.764 4.691 -0.6737 1.0719 -0.4826 713POPC H12S62550 2.150 9.685 4.611 -1.9052 0.5963 0.0974 713POPC C21362551 2.170 9.653 4.828 -0.2545 0.1886 0.7984 713POPC H13R62552 2.246 9.573 4.817 -1.9282 -1.3019 -0.6189 713POPC H13S62553 2.070 9.606 4.841 -0.1133 0.2110 2.0311 713POPC C21462554 2.213 9.727 4.955 -0.7751 -0.9041 -0.0027 713POPC H14R62555 2.215 9.650 5.036 0.0498 -1.6540 -0.7232 713POPC H14S62556 2.147 9.814 4.979 1.3560 0.9925 -0.6772 713POPC C21562557 2.352 9.786 4.928 -0.0933 -0.0492 -0.0156 713POPC H15R62558 2.348 9.865 4.850 -0.6436 -1.6186 -1.6416 713POPC H15S62559 2.418 9.709 4.884 1.0033 1.0425 -0.3137 713POPC C21662560 2.413 9.850 5.051 -0.0857 -0.3012 0.2768 713POPC H16R62561 2.433 9.786 5.139 -2.0849 2.2057 2.7386 713POPC H16S62562 2.340 9.922 5.095 0.8312 0.9750 -0.2145 713POPC C21762563 2.547 9.917 5.022 -0.6143 0.6876 -0.1464 713POPC H17R62564 2.590 9.952 5.118 -0.6523 1.8727 -0.5381 713POPC H17S62565 2.537 9.998 4.946 1.2237 -0.3809 -1.6129 713POPC C21862566 2.646 9.817 4.968 0.3271 1.0332 0.0049 713POPC H18R62567 2.751 9.852 4.977 1.6217 -1.8535 -2.1148 713POPC H18S62568 2.646 9.722 5.027 -1.2568 0.1381 -1.3377 713POPC H18T62569 2.630 9.797 4.860 -0.6147 0.5453 0.2232 713POPC C3362570 1.369 10.301 4.012 -0.1753 -0.7128 -0.4552 713POPC H3X62571 1.259 10.301 4.026 -0.2042 2.1603 -0.0810 713POPC H3Y62572 1.391 10.343 3.911 0.6864 1.5283 0.5909 713POPC C3462573 1.411 10.401 4.118 0.0732 -0.3439 -0.1563 713POPC H4X62574 1.363 10.498 4.091 0.8078 -0.3523 -1.5828 713POPC H4Y62575 1.521 10.412 4.121 0.0377 1.1529 -2.2855 713POPC C3562576 1.354 10.365 4.261 0.2580 -0.4597 0.6876 713POPC H5X62577 1.402 10.270 4.293 2.3425 0.1231 -0.4832 713POPC H5Y62578 1.246 10.339 4.261 0.2312 -0.3920 1.5689 713POPC C3662579 1.370 10.482 4.354 0.2292 -0.1578 1.9090 713POPC H6X62580 1.289 10.556 4.335 -0.6457 -0.5985 3.7015 713POPC H6Y62581 1.466 10.536 4.341 1.7850 -2.7089 2.1368 713POPC C3762582 1.350 10.447 4.498 -0.4955 0.0146 0.7984 713POPC H7X62583 1.256 10.387 4.496 -0.2605 -0.3472 -0.8698 713POPC H7Y62584 1.341 10.537 4.562 1.7125 -1.0020 2.6710 713POPC C3862585 1.465 10.369 4.567 0.1160 -0.1487 -0.3697 713POPC H8X62586 1.554 10.434 4.574 0.1325 -0.1237 -0.7849 713POPC H8Y62587 1.477 10.283 4.497 -2.2266 -1.6512 0.9671 713POPC C3962588 1.436 10.313 4.707 0.1671 -0.1449 -0.1072 713POPC H9X62589 1.518 10.243 4.732 0.1774 0.1556 0.7510 713POPC H9Y62590 1.340 10.259 4.706 -0.7199 1.3480 0.7799 713POPC C31062591 1.435 10.423 4.820 0.5850 -1.1600 -0.0781 713POPC H10X62592 1.351 10.491 4.793 0.5484 -1.2049 -0.0802 713POPC H10Y62593 1.531 10.478 4.817 0.1482 -0.4136 -0.6364 713POPC C31162594 1.403 10.377 4.964 0.8586 0.5820 -0.1730 713POPC H11X62595 1.314 10.311 4.974 -0.7467 2.8445 1.6320 713POPC H11Y62596 1.394 10.463 5.034 0.3999 0.2598 0.1707 713POPC C31262597 1.520 10.286 5.024 -0.0061 0.1627 -0.1126 713POPC H12X62598 1.603 10.359 5.031 -0.7425 1.2540 -1.8966 713POPC H12Y62599 1.554 10.202 4.959 3.5273 -0.7171 2.5906 713POPC C31362600 1.486 10.219 5.161 -0.3257 -0.4300 0.0520 713POPC H13X62601 1.576 10.156 5.177 -1.3192 -1.9173 -0.0223 713POPC H13Y62602 1.396 10.154 5.151 -2.8154 2.4925 1.7443 713POPC C31462603 1.464 10.320 5.265 0.2078 0.7942 0.8975 713POPC H14X62604 1.362 10.363 5.263 -0.3684 -0.1885 4.1669 713POPC H14Y62605 1.531 10.408 5.250 -0.2565 0.9967 -0.0612 713POPC C31562606 1.483 10.261 5.402 -0.2026 -0.5609 0.1170 713POPC H15X62607 1.459 10.346 5.470 -0.3481 1.0297 -1.8303 713POPC H15Y62608 1.590 10.231 5.410 -0.4431 -1.5987 -0.3144 713POPC C31662609 1.393 10.144 5.434 -0.2521 0.6627 -0.3032 713POPC H16X62610 1.427 10.068 5.360 2.7042 -0.0921 1.6712 713POPC H16Y62611 1.285 10.165 5.419 0.2352 2.4305 -1.6355 713POPC H16Z62612 1.402 10.105 5.538 -0.6451 -0.7602 -0.7801 714POPC N62613 10.851 3.402 3.405 -0.3506 0.2083 -0.8147 714POPC C1262614 10.732 3.392 3.506 -0.6055 -0.0806 -0.6975 714POPC H12A62615 10.678 3.300 3.490 -1.1489 0.2292 -0.6763 714POPC H12B62616 10.661 3.471 3.485 1.6606 1.5637 -2.8948 714POPC C1362617 10.814 3.423 3.263 0.3244 -0.6004 0.1312 714POPC H13A62618 10.902 3.405 3.204 0.9638 2.5822 -0.0688 714POPC H13B62619 10.736 3.358 3.228 1.0655 -0.0034 -2.8634 714POPC H13C62620 10.788 3.527 3.252 -1.0354 -0.8457 0.8003 714POPC C1462621 10.935 3.516 3.440 -1.1489 0.5681 -0.1471 714POPC H14A62622 10.881 3.609 3.430 -0.7450 0.7412 -0.7543 714POPC H14B62623 10.978 3.513 3.539 1.0376 -0.0158 -1.0692 714POPC H14C62624 11.016 3.529 3.371 -1.0825 -0.8256 -0.3501 714POPC C1562625 10.929 3.273 3.413 0.1593 -0.3822 0.0060 714POPC H15A62626 10.870 3.198 3.361 -0.3036 0.9104 -1.4245 714POPC H15B62627 10.938 3.250 3.518 -0.0586 2.3105 0.6709 714POPC H15C62628 11.021 3.268 3.358 0.4019 -1.4407 0.4720 714POPC 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0.4557 723POPC H18T63909 1.132 4.166 5.377 0.6829 0.3429 1.8795 723POPC C3363910 1.182 3.857 3.960 -0.3442 0.0008 -0.9174 723POPC H3X63911 1.292 3.843 3.948 0.4691 0.3364 4.0785 723POPC H3Y63912 1.142 3.754 3.969 -0.0452 -0.1725 -1.4720 723POPC C3463913 1.176 3.916 4.104 0.1736 -0.2187 -0.0069 723POPC H4X63914 1.207 3.840 4.179 -1.2272 -1.2072 -0.3938 723POPC H4Y63915 1.073 3.939 4.138 0.9106 3.2812 0.1920 723POPC C3563916 1.269 4.041 4.122 -0.1143 -0.9424 0.1874 723POPC H5X63917 1.260 4.117 4.042 2.0207 -2.8130 -2.0091 723POPC H5Y63918 1.375 4.010 4.115 0.0314 -0.7513 1.4236 723POPC C3663919 1.244 4.110 4.253 -0.2499 0.4571 -0.0175 723POPC H6X63920 1.140 4.151 4.252 -1.3814 -2.0412 2.2012 723POPC H6Y63921 1.312 4.197 4.261 0.2464 0.1831 -1.1077 723POPC C3763922 1.260 4.021 4.374 0.8755 -0.6083 0.3724 723POPC H7X63923 1.358 3.969 4.372 2.3627 1.9885 -1.8369 723POPC H7Y63924 1.186 3.939 4.380 1.3507 -0.9707 1.5422 723POPC C3863925 1.242 4.087 4.510 -0.7908 0.2984 -0.3437 723POPC H8X63926 1.274 4.193 4.499 -2.0995 0.4940 -3.3423 723POPC H8Y63927 1.317 4.039 4.577 -1.2314 1.5314 1.0968 723POPC C3963928 1.101 4.074 4.567 -0.5107 0.6008 0.2732 723POPC H9X63929 1.093 3.983 4.630 -2.9403 1.4083 1.2766 723POPC H9Y63930 1.019 4.072 4.492 1.1596 -2.1224 -1.6640 723POPC C31063931 1.066 4.192 4.667 -0.3141 -0.2867 0.8960 723POPC H10X63932 0.974 4.177 4.727 0.6223 2.4821 3.2475 723POPC H10Y63933 1.048 4.281 4.602 -2.7022 0.5800 2.6111 723POPC C31163934 1.172 4.225 4.770 -0.4485 -0.2200 0.9248 723POPC H11X63935 1.269 4.245 4.720 -0.4756 -3.9936 -0.9446 723POPC H11Y63936 1.201 4.135 4.828 -2.2479 -0.6575 1.1857 723POPC C31263937 1.140 4.343 4.864 0.8263 -0.0828 0.2426 723POPC H12X63938 1.044 4.321 4.916 -0.0962 -0.5513 -1.5873 723POPC H12Y63939 1.112 4.427 4.796 -1.0499 -0.6776 0.2007 723POPC C31363940 1.253 4.383 4.949 -0.3116 -0.7961 -0.3045 723POPC H13X63941 1.243 4.480 5.002 0.5266 -0.8418 -0.0485 723POPC H13Y63942 1.354 4.394 4.904 1.4217 1.7760 3.6054 723POPC C31463943 1.278 4.281 5.065 0.6169 -0.1393 -0.2900 723POPC H14X63944 1.302 4.179 5.030 -2.4272 -0.3718 -2.0960 723POPC H14Y63945 1.183 4.259 5.119 -0.0557 -0.0348 -1.3875 723POPC C31563946 1.395 4.326 5.156 0.2602 0.4286 0.6039 723POPC H15X63947 1.374 4.420 5.211 0.2285 -0.2985 1.8792 723POPC H15Y63948 1.487 4.329 5.094 -0.6773 -0.3658 -0.8876 723POPC C31663949 1.422 4.210 5.256 -0.0413 -0.1846 -0.2186 723POPC H16X63950 1.478 4.123 5.216 0.4679 0.1629 -0.2736 723POPC H16Y63951 1.332 4.166 5.305 0.8406 0.0083 1.6688 723POPC H16Z63952 1.485 4.253 5.337 0.7391 0.7412 -1.2971 724POPC N63953 11.724 2.139 3.426 0.9183 0.0128 0.2843 724POPC C1263954 11.754 2.170 3.569 0.7299 -0.1977 0.2652 724POPC H12A63955 11.856 2.146 3.593 0.7479 1.0701 1.6380 724POPC H12B63956 11.689 2.117 3.636 0.1479 -0.9513 -0.8632 724POPC C1363957 11.582 2.172 3.398 -0.1428 -0.5562 0.5053 724POPC H13A63958 11.568 2.279 3.399 -1.5141 -0.7176 1.2365 724POPC H13B63959 11.549 2.141 3.300 0.0112 -1.3138 0.6860 724POPC H13C63960 11.515 2.140 3.477 -1.5544 -0.6206 -0.6757 724POPC C1463961 11.807 2.210 3.322 0.5951 -0.7946 -0.0698 724POPC H14A63962 11.909 2.182 3.343 0.3371 -1.4002 0.4031 724POPC H14B63963 11.771 2.170 3.228 -1.4494 0.3975 0.1314 724POPC H14C63964 11.801 2.318 3.318 0.6593 -0.8092 -0.6955 724POPC C1563965 11.735 1.997 3.401 -0.3117 0.5327 0.7355 724POPC H15A63966 11.660 1.943 3.457 -1.3700 0.2242 -0.9037 724POPC H15B63967 11.829 1.960 3.437 0.1785 0.9358 -0.1038 724POPC H15C63968 11.714 1.983 3.296 0.5101 0.8233 0.5295 724POPC C1163969 11.741 2.317 3.616 0.1360 1.3451 0.0620 724POPC H11A63970 11.753 2.330 3.725 0.5486 1.4041 0.0129 724POPC H11B63971 11.637 2.347 3.590 0.3695 -1.2205 -5.5426 724POPC P63972 11.982 2.414 3.579 -0.1368 -0.4436 0.1846 724POPC O1363973 12.041 2.529 3.503 -0.2387 -0.2847 -0.3280 724POPC O1463974 12.038 2.280 3.551 0.4331 0.3874 0.3619 724POPC O1263975 11.827 2.417 3.554 0.4144 0.6029 -0.1579 724POPC O1163976 11.991 2.441 3.734 0.9599 0.0753 -0.4283 724POPC C163977 11.997 2.565 3.803 -0.1245 -0.0739 0.0609 724POPC HA63978 11.921 2.557 3.885 1.0404 0.8317 1.2601 724POPC HB63979 11.963 2.645 3.735 -1.1079 -0.8152 -0.3489 724POPC C263980 12.141 2.593 3.861 0.3411 -0.0423 0.0971 724POPC HS63981 0.036 2.597 3.770 -1.4534 1.1939 -1.1563 724POPC O2163982 0.011 2.484 3.950 0.1218 -0.4244 -0.5682 724POPC C2163983 0.100 2.401 3.909 0.1565 -0.2433 0.3175 724POPC O2263984 0.177 2.417 3.812 0.4026 -0.7208 0.1498 724POPC C2263985 0.112 2.285 4.013 0.3959 0.1893 -0.0114 724POPC H2R63986 0.065 2.190 3.979 -0.2441 0.5231 -0.0681 724POPC H2S63987 0.066 2.324 4.106 -0.4146 1.7136 -1.0250 724POPC C363988 12.150 2.727 3.942 0.4367 -0.0461 0.3374 724POPC HX63989 12.062 2.719 4.008 1.2573 1.4169 1.6628 724POPC HY63990 12.138 2.814 3.874 3.2055 -0.7320 -1.2102 724POPC O3163991 0.100 2.736 4.030 -0.3818 -0.4197 -0.0203 724POPC C3163992 0.213 2.731 3.964 -0.4954 -0.0997 -0.1140 724POPC O3263993 0.235 2.730 3.845 -0.2490 -0.0122 -0.2122 724POPC C3263994 0.312 2.699 4.070 -0.9899 0.4026 -0.7011 724POPC H2X63995 0.285 2.603 4.121 -2.0564 -0.1009 -2.1405 724POPC H2Y63996 0.322 2.784 4.141 2.1226 1.4319 -2.2132 724POPC C2363997 0.263 2.253 4.028 0.8012 -0.7571 0.1581 724POPC H3R63998 0.329 2.343 4.031 0.6919 -0.6648 -0.1888 724POPC H3S63999 0.300 2.193 3.943 0.5972 1.0031 -1.2322 724POPC C2464000 0.292 2.190 4.163 -0.1369 0.3853 0.3558 724POPC H4R64001 0.265 2.268 4.237 -2.2824 -0.4531 0.5338 724POPC H4S64002 0.400 2.162 4.171 -0.8667 -2.6272 1.2943 724POPC C2564003 0.215 2.065 4.206 0.4987 0.5874 -0.5405 724POPC H5R64004 0.239 1.979 4.139 0.4654 1.6476 -1.9750 724POPC H5S64005 0.108 2.088 4.192 0.2155 1.5338 2.4678 724POPC C2664006 0.214 2.027 4.356 0.4049 0.0788 -0.1397 724POPC H6R64007 0.137 1.951 4.377 0.1271 0.6164 0.8637 724POPC H6S64008 0.193 2.119 4.415 2.0410 0.1223 0.4379 724POPC C2764009 0.352 1.975 4.401 -0.1889 0.2236 -0.0752 724POPC H7R64010 0.435 2.034 4.356 0.5913 -0.9995 -0.2939 724POPC H7S64011 0.355 1.875 4.353 1.5255 1.5575 -3.0048 724POPC C2864012 0.371 1.971 4.553 0.1828 -0.5357 0.6127 724POPC H8R64013 0.340 2.073 4.585 1.5475 -0.6444 2.3585 724POPC H8S64014 0.476 1.955 4.585 0.3662 1.4469 1.1495 724POPC C2964015 0.296 1.856 4.619 0.4236 -0.0611 0.5899 724POPC H9164016 0.339 1.759 4.591 2.1475 0.2437 2.0036 724POPC C21064017 0.181 1.866 4.695 0.2355 0.6895 -0.3360 724POPC H10164018 0.138 1.792 4.763 -2.1396 1.1537 -1.2310 724POPC C21164019 0.110 1.995 4.721 0.0462 0.1386 0.5273 724POPC H11R64020 0.003 1.990 4.689 -0.1361 0.4995 1.0660 724POPC H11S64021 0.158 2.080 4.668 -0.9019 -0.7277 -1.8786 724POPC C21264022 0.114 2.029 4.873 0.1547 0.1556 0.8594 724POPC H12R64023 0.046 1.962 4.929 0.0172 -0.3099 0.1534 724POPC H12S64024 0.076 2.133 4.884 -4.1584 -1.1406 -0.0034 724POPC C21364025 0.247 2.018 4.936 -0.1456 -0.0145 -0.7800 724POPC H13R64026 0.316 2.049 4.854 -0.0395 1.9710 0.0036 724POPC H13S64027 0.268 1.913 4.964 -1.5449 -0.2454 -0.5366 724POPC C21464028 0.268 2.113 5.054 -0.0271 0.1355 -0.3326 724POPC H14R64029 0.180 2.094 5.118 -1.0450 -1.1783 -2.0332 724POPC H14S64030 0.280 2.216 5.013 -0.0114 0.7763 1.2291 724POPC C21564031 0.396 2.081 5.135 0.3414 0.4930 -0.1690 724POPC H15R64032 0.485 2.084 5.068 -0.9010 -1.4108 -2.0412 724POPC H15S64033 0.376 1.976 5.165 -2.4279 0.7015 -1.0783 724POPC C21664034 0.430 2.174 5.250 0.3898 0.4775 0.1619 724POPC H16R64035 0.506 2.131 5.319 0.3775 2.1506 1.2692 724POPC H16S64036 0.336 2.174 5.310 -0.4956 -0.1484 -1.1647 724POPC C21764037 0.484 2.315 5.216 -0.4605 0.8603 0.2374 724POPC H17R64038 0.486 2.388 5.299 1.3682 -0.7381 1.7217 724POPC H17S64039 0.428 2.355 5.129 -3.9598 -1.5002 1.2023 724POPC C21864040 0.632 2.308 5.177 0.2137 0.2212 0.1752 724POPC H18R64041 0.687 2.256 5.258 -0.3423 -1.0313 -0.2264 724POPC H18S64042 0.680 2.406 5.154 0.6229 0.1193 0.5943 724POPC H18T64043 0.638 2.248 5.083 4.2154 -1.1058 1.0954 724POPC C3364044 0.459 2.666 4.019 0.6604 -0.3721 -0.0464 724POPC H3X64045 0.498 2.763 3.982 -1.7112 0.6559 -0.0262 724POPC H3Y64046 0.447 2.604 3.928 -0.4573 0.6286 -0.6073 724POPC C3464047 0.550 2.594 4.117 -0.6657 0.1245 -0.1263 724POPC H4X64048 0.649 2.564 4.076 -1.1797 -3.3597 0.8263 724POPC H4Y64049 0.501 2.498 4.144 -1.0662 0.4702 0.3991 724POPC C3564050 0.575 2.673 4.247 -0.4899 0.1761 0.3674 724POPC H5X64051 0.489 2.709 4.306 1.8323 1.8803 2.9659 724POPC H5Y64052 0.626 2.765 4.213 -0.7323 -0.0638 -0.7069 724POPC C3664053 0.668 2.603 4.352 -0.2427 0.1677 -0.2887 724POPC H6X64054 0.751 2.547 4.303 0.8940 0.0162 1.7049 724POPC H6Y64055 0.601 2.523 4.389 -0.3482 0.9845 1.3651 724POPC C3764056 0.735 2.699 4.453 0.4418 0.7306 0.6641 724POPC H7X64057 0.680 2.796 4.457 -1.5494 -0.3661 1.0735 724POPC H7Y64058 0.843 2.716 4.433 0.4087 -0.8168 -1.0212 724POPC C3864059 0.726 2.648 4.601 0.4128 0.0554 0.0776 724POPC H8X64060 0.786 2.554 4.607 0.3296 -0.0023 0.0071 724POPC H8Y64061 0.622 2.619 4.627 0.7210 -0.9715 0.1999 724POPC C3964062 0.776 2.758 4.697 -0.0330 0.2271 0.1173 724POPC H9X64063 0.705 2.844 4.694 2.0209 1.9877 -1.6479 724POPC H9Y64064 0.872 2.795 4.655 0.0795 -0.7548 -0.5096 724POPC C31064065 0.787 2.700 4.840 0.0376 0.9903 -0.6456 724POPC H10X64066 0.867 2.625 4.827 1.4533 2.6801 -2.1237 724POPC H10Y64067 0.696 2.637 4.851 -0.0902 1.4853 1.6245 724POPC C31164068 0.802 2.795 4.963 -0.4617 -0.5156 0.0994 724POPC H11X64069 0.707 2.852 4.973 0.5866 1.1926 0.7870 724POPC H11Y64070 0.877 2.874 4.944 -1.0914 0.0673 -0.0035 724POPC C31264071 0.821 2.733 5.099 0.1096 -0.5315 0.2375 724POPC H12X64072 0.862 2.809 5.169 -0.3512 1.7163 -1.7840 724POPC H12Y64073 0.887 2.644 5.091 0.5009 -0.2798 0.6348 724POPC C31364074 0.691 2.690 5.167 -0.2255 0.7564 0.1517 724POPC H13X64075 0.651 2.618 5.091 -1.2364 0.5241 0.8873 724POPC H13Y64076 0.620 2.775 5.169 -0.7006 0.3613 0.3499 724POPC C31464077 0.713 2.636 5.310 0.7826 0.0441 0.2519 724POPC H14X64078 0.761 2.536 5.312 -1.1407 -0.9278 0.5056 724POPC H14Y64079 0.617 2.628 5.367 0.9957 -0.1091 0.5962 724POPC C31564080 0.792 2.734 5.399 -0.4814 -0.2867 0.3863 724POPC H15X64081 0.749 2.835 5.383 -0.8030 -0.2500 1.4278 724POPC H15Y64082 0.901 2.741 5.377 -0.4614 0.3548 0.6728 724POPC C31664083 0.782 2.694 5.548 0.0754 0.1398 -0.6285 724POPC H16X64084 0.880 2.709 5.598 0.2817 -1.9038 -0.3252 724POPC H16Y64085 0.771 2.584 5.561 0.0742 0.1521 -0.5240 724POPC H16Z64086 0.705 2.740 5.613 0.2849 0.1455 -0.3820 725SOD SOD64087 7.893 6.375 1.679 0.0208 -0.0595 -0.0089 726SOD SOD64088 7.408 4.866 3.558 -0.5297 0.1272 0.4367 727SOD SOD64089 4.528 10.050 3.864 0.2219 0.7208 0.0691 728SOD SOD64090 3.449 1.058 8.317 0.1124 -0.1444 -0.1037 729SOD SOD64091 8.448 11.307 9.635 0.0675 0.1509 -0.5393 730SOD SOD64092 2.112 6.503 1.303 0.3795 -0.1394 0.2406 731SOD SOD64093 2.128 1.107 4.411 -0.2892 -0.0321 0.0888 732SOD SOD64094 11.253 7.819 3.506 -0.6089 0.0496 -0.0060 733SOD SOD64095 9.793 0.788 10.606 0.5128 -0.0574 -0.5473 734SOD SOD64096 0.443 0.891 2.131 -0.0656 0.2496 -0.0517 735SOD SOD64097 9.247 10.592 0.382 -0.2394 -0.5607 -0.0904 736SOD SOD64098 5.702 4.695 10.911 -0.0469 -0.1612 -0.4136 737SOD SOD64099 0.232 1.471 7.455 0.1123 0.1607 -0.4826 738SOD SOD64100 8.143 10.842 1.338 0.4413 -0.0643 0.3845 739SOD SOD64101 1.698 2.064 0.036 -0.1804 -0.0629 -0.2765 740SOD SOD64102 3.343 7.667 8.352 -0.0715 0.2638 0.5211 741SOD SOD64103 10.347 0.880 1.337 0.4086 -0.7592 -0.0929 742SOD SOD64104 4.152 0.342 0.264 -0.3709 -0.0393 -0.0337 743SOD SOD64105 2.058 6.582 2.187 -0.0838 0.1785 0.0646 744SOD SOD64106 7.287 3.152 7.729 -0.1796 -0.2847 0.1109 745SOD SOD64107 7.741 6.906 1.903 0.0655 -0.4777 0.5994 746SOD SOD64108 4.291 11.681 0.524 -0.1936 -0.3070 -0.3355 747SOD SOD64109 6.573 7.122 10.672 0.0897 -0.0150 0.4031 748SOD SOD64110 7.500 11.191 9.604 -0.0968 0.0745 -0.7035 749SOD SOD64111 8.642 9.957 10.967 -0.3641 -0.2586 -0.4125 750SOD SOD64112 6.429 1.100 8.521 0.0221 -0.4595 -0.4695 751SOD SOD64113 2.116 10.963 0.749 0.2838 -0.1615 -0.4442 752SOD SOD64114 8.457 4.508 1.118 0.1214 0.0431 -0.4799 753SOD SOD64115 0.054 7.418 10.641 -0.2089 0.0371 -0.0656 754SOD SOD64116 0.984 8.047 8.989 0.3115 0.0705 -0.1558 755SOD SOD64117 3.151 6.031 1.955 0.4977 -0.1857 0.2256 756SOD SOD64118 0.966 5.508 2.293 0.2037 0.2835 0.1738 757SOD SOD64119 0.428 2.022 9.670 0.2482 0.1351 -0.0537 758SOD SOD64120 5.472 3.514 1.854 -0.4856 -0.3357 0.1987 759SOD SOD64121 6.241 5.881 1.091 -0.2455 0.0396 0.0128 760SOD SOD64122 10.212 9.361 7.693 -0.1827 0.0870 -0.0593 761SOD SOD64123 9.382 6.873 11.021 -0.1865 -1.1321 -0.7950 762SOD SOD64124 8.702 8.222 2.635 0.1636 -0.2110 -0.5263 763SOD SOD64125 5.064 9.614 2.580 0.7480 -0.0348 0.0942 764SOD SOD64126 3.655 8.013 0.025 -0.0133 0.0530 -0.2854 765SOD SOD64127 10.501 1.720 3.081 -0.2712 0.5457 0.1359 766SOD SOD64128 0.840 7.847 6.901 -0.2203 -0.1273 0.2846 767SOD SOD64129 10.428 10.454 8.666 0.3051 -0.6752 0.2240 768SOD SOD64130 3.530 10.238 8.802 -0.1665 0.4768 -0.2770 769SOD SOD64131 8.689 1.202 3.614 -0.3842 0.4261 0.2247 770SOD SOD64132 0.575 11.351 2.521 -0.2537 0.1114 0.2150 771SOD SOD64133 0.575 7.471 3.446 -0.1991 0.5916 0.1832 772SOD SOD64134 9.844 0.640 7.118 0.1016 -0.8081 -0.0834 773SOD SOD64135 6.375 3.486 3.231 -0.2772 0.1320 0.4104 774SOD SOD64136 4.172 5.018 9.820 0.3249 -0.1804 0.6565 775SOD SOD64137 5.118 4.304 2.384 0.4546 -0.0168 -0.3783 776SOD SOD64138 9.335 2.819 10.555 0.0790 -0.3043 0.0770 777SOD SOD64139 2.427 9.699 0.832 -0.0602 -0.0861 0.1188 778SOD SOD64140 11.979 6.896 9.995 0.1733 -0.4960 0.3255 779SOD SOD64141 0.687 9.116 8.215 0.4137 -0.1669 -0.2575 780SOD SOD64142 6.794 10.783 8.151 0.1304 -0.0625 0.0508 781SOD SOD64143 2.976 10.515 9.170 -0.0556 -0.0548 -0.4001 782SOD SOD64144 11.893 10.957 9.966 -0.3929 -0.1977 -0.3206 783SOD SOD64145 2.554 6.094 10.809 -0.1953 0.0561 0.1967 784SOD SOD64146 11.143 4.734 3.744 0.3290 0.0643 0.3532 785SOD SOD64147 10.159 12.081 2.547 -0.1934 0.0611 -0.5510 786SOD SOD64148 11.034 10.477 0.887 0.0191 0.5414 0.1501 787SOD SOD64149 3.822 1.396 2.488 0.3981 -0.3070 -0.3340 788SOD SOD64150 5.044 9.064 0.446 -0.6580 -0.0290 -0.1706 789SOD SOD64151 6.223 7.509 9.807 -0.4243 -0.3840 0.4488 790SOD SOD64152 7.216 5.249 8.916 -0.0277 0.3715 0.2003 791SOD SOD64153 6.313 6.084 8.608 0.0531 0.6649 -0.4876 792SOD SOD64154 7.927 7.639 9.437 0.0890 -0.1939 0.3756 793SOD SOD64155 6.725 11.440 2.121 0.0814 -0.0835 0.0886 794SOD SOD64156 5.329 4.176 8.974 -0.0519 0.1159 0.0382 795SOD SOD64157 3.378 4.070 0.828 0.0243 0.0330 0.8985 796SOD SOD64158 5.437 1.668 4.012 0.4985 0.0371 -0.2201 797SOD SOD64159 7.410 5.199 0.456 -0.1954 0.2704 0.2927 798SOD SOD64160 2.808 1.069 0.719 -0.2938 -0.0502 0.4250 799SOD SOD64161 5.123 6.201 2.737 -0.4725 0.1858 -0.3045 800SOD SOD64162 5.115 11.813 8.315 0.0485 -0.4814 0.0402 801SOD SOD64163 0.239 2.764 3.611 -0.9099 -0.2011 -0.2834 802SOD SOD64164 0.401 3.220 7.253 -0.1589 -0.2038 0.1687 803SOD SOD64165 1.464 0.843 1.700 -0.1300 0.0372 0.2896 804SOD SOD64166 4.322 11.816 3.926 -0.2693 0.3877 -0.0152 805SOD SOD64167 2.627 6.872 1.089 0.0243 -0.6063 -0.1289 806SOD 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CLA64238 6.640 4.421 2.824 0.0679 0.2955 -0.4655 877CLA CLA64239 7.093 10.708 2.699 0.3053 -0.1214 0.2461 878CLA CLA64240 6.644 10.570 1.034 0.3188 0.0317 -0.1786 879CLA CLA64241 3.451 1.710 8.616 0.0971 0.0762 0.1941 880CLA CLA64242 6.104 1.717 8.416 0.0626 -0.1050 0.1555 881CLA CLA64243 10.361 5.599 10.998 0.1209 -0.0735 -0.0174 882CLA CLA64244 0.852 5.533 9.046 -0.0589 0.0972 0.2363 883CLA CLA64245 8.784 0.135 0.308 -0.1242 -0.0628 0.0720 884CLA CLA64246 8.861 1.482 0.227 0.3021 -0.0420 0.4956 885CLA CLA64247 1.095 9.035 10.254 -0.4170 -0.2249 -0.1495 886CLA CLA64248 1.354 2.059 0.281 -0.0391 0.3621 -0.0410 887CLA CLA64249 10.965 4.867 8.336 -0.1125 -0.0436 -0.1413 888CLA CLA64250 9.188 7.459 7.959 0.2119 0.0673 0.5173 889CLA CLA64251 4.995 8.802 10.343 -0.2031 0.0061 0.3419 890CLA CLA64252 7.723 6.660 8.770 -0.2103 -0.2803 -0.1121 891CLA CLA64253 9.573 7.316 10.094 0.0904 0.2512 -0.3811 892CLA CLA64254 7.778 11.299 8.772 -0.0445 0.1748 -0.0010 893CLA CLA64255 2.777 11.433 3.087 0.3509 0.1376 -0.8019 894CLA CLA64256 3.209 7.106 0.937 -0.2717 0.0916 -0.2344 895CLA CLA64257 2.040 1.587 10.778 -0.2497 -0.2671 -0.2564 896CLA CLA64258 9.617 8.879 0.796 0.2850 0.1138 0.2448 897CLA CLA64259 10.097 12.056 2.033 -0.2781 0.1245 0.0922 898CLA CLA64260 9.768 4.969 1.458 -0.3642 0.0734 -0.0107 899CLA CLA64261 4.766 1.305 2.533 0.2404 0.1129 0.1774 900CLA CLA64262 6.560 6.463 8.410 -0.3465 0.0756 -0.5556 901CLA CLA64263 1.770 0.712 9.067 0.3682 -0.3216 -0.3324 902CLA CLA64264 10.532 10.769 0.311 -0.0067 -0.2202 -0.2666 903CLA CLA64265 9.500 9.153 0.285 0.1874 0.0604 0.2069 904CLA CLA64266 5.744 4.100 10.236 0.1538 0.2226 -0.4163 905CLA CLA64267 8.363 3.112 3.334 -0.0311 0.0115 -0.2073 906CLA CLA64268 9.205 0.815 2.134 -0.1104 0.0697 -0.1893 907CLA CLA64269 2.754 8.148 2.617 0.2644 -0.1245 0.0974 908CLA CLA64270 2.645 4.730 8.705 0.0814 0.0269 0.4164 909CLA CLA64271 2.877 5.479 9.936 0.0845 0.1535 -0.4076 910CLA CLA64272 2.169 8.638 8.372 0.2032 0.0815 0.1694 911CLA CLA64273 6.386 11.866 9.380 0.1672 0.2886 0.2857 912CLA CLA64274 1.756 1.103 1.987 -0.5798 -0.0962 -0.0195 913CLA CLA64275 11.464 6.329 10.050 0.3409 -0.1838 -0.2739 914CLA CLA64276 4.416 9.881 2.463 -0.1597 -0.1228 0.0907 915CLA CLA64277 5.072 11.675 1.208 0.1077 -0.0928 0.1946 916CLA CLA64278 7.090 0.196 1.257 -0.3703 0.0157 -0.0053 917CLA CLA64279 2.071 10.027 9.461 0.1186 0.2823 0.3018 918CLA CLA64280 1.537 11.486 7.608 0.2900 0.0442 0.2445 919CLA CLA64281 3.175 10.342 9.582 0.1298 -0.5114 -0.4268 920CLA CLA64282 8.127 10.381 9.420 0.1451 -0.1880 -0.0350 921CLA CLA64283 3.505 6.144 7.848 0.2918 -0.4428 -0.1591 922CLA CLA64284 8.534 2.555 2.794 0.1766 0.0573 0.1258 923CLA CLA64285 1.468 4.408 8.252 0.0261 0.2535 0.2167 924CLA CLA64286 8.025 10.780 1.574 -0.0904 -0.1457 -0.0610 925CLA CLA64287 4.609 4.270 8.977 0.1477 -0.0724 -0.1043 926CLA CLA64288 11.050 8.966 8.571 0.7690 -0.2334 0.2108 927TIP3 OH264289 8.164 0.276 0.071 0.0098 -0.2030 -0.3353 927TIP3 H164290 8.201 0.326 11.066 0.8535 1.1510 0.9623 927TIP3 H264291 8.105 0.338 0.115 1.6993 0.0055 1.8108 928TIP3 OH264292 7.173 6.520 1.539 -0.3520 -0.4169 -0.5244 928TIP3 H164293 7.230 6.582 1.494 0.6381 -0.2542 0.9002 928TIP3 H264294 7.162 6.448 1.476 1.3998 -0.4350 -0.8630 929TIP3 OH264295 11.138 2.140 3.321 -0.2951 0.0811 -0.4372 929TIP3 H164296 11.097 2.153 3.406 0.2752 1.5885 -0.3652 929TIP3 H264297 11.223 2.101 3.341 0.9458 2.7556 -0.0359 930TIP3 OH264298 8.325 1.897 2.707 0.1180 0.0735 -0.2837 930TIP3 H164299 8.238 1.915 2.743 0.3825 -0.2766 0.5593 930TIP3 H264300 8.308 1.860 2.621 -0.5310 1.1245 -0.6284 931TIP3 OH264301 9.833 1.332 10.154 -0.4259 -0.4900 0.1413 931TIP3 H164302 9.862 1.399 10.217 -2.1816 -1.0592 1.6130 931TIP3 H264303 9.899 1.263 10.161 0.6350 0.4219 -0.3654 932TIP3 OH264304 8.531 11.986 8.927 0.6834 -0.2213 0.4790 932TIP3 H164305 8.486 11.938 8.996 -0.3093 -0.4018 -0.2634 932TIP3 H264306 8.505 12.077 8.939 -1.7509 -0.5986 -1.2550 933TIP3 OH264307 1.641 4.756 1.373 -0.1909 -0.0131 -0.8871 933TIP3 H164308 1.582 4.682 1.386 -1.3241 1.0203 0.1259 933TIP3 H264309 1.628 4.811 1.450 3.2227 -0.4495 0.1702 934TIP3 OH264310 7.853 11.192 0.429 -0.0109 0.2609 -0.1455 934TIP3 H164311 7.873 11.255 0.359 0.3786 -0.4359 -0.6719 934TIP3 H264312 7.934 11.188 0.481 -0.3755 0.9471 0.4868 935TIP3 OH264313 7.774 0.663 0.068 -0.0960 0.3715 -0.1202 935TIP3 H164314 7.727 0.620 0.140 -1.5806 -0.0686 -1.3063 935TIP3 H264315 7.754 0.756 0.079 0.6212 0.4516 0.6660 936TIP3 OH264316 2.993 4.207 9.764 -0.2741 -0.4240 -0.2004 936TIP3 H164317 2.970 4.236 9.853 -0.9038 -1.6433 0.0548 936TIP3 H264318 2.931 4.253 9.707 -1.2302 -1.1959 0.1897 937TIP3 OH264319 12.116 1.151 7.679 -0.3058 -0.1371 -0.3190 937TIP3 H164320 12.075 1.094 7.744 0.0921 -1.6188 -1.3212 937TIP3 H264321 12.055 1.150 7.605 0.8018 -1.2338 -1.2719 938TIP3 OH264322 10.772 4.488 2.380 0.2477 -0.3569 0.5847 938TIP3 H164323 10.764 4.546 2.455 -0.0101 2.0164 -1.1542 938TIP3 H264324 10.729 4.407 2.407 1.3743 -0.1033 3.4145 939TIP3 OH264325 4.973 11.798 3.405 0.6928 -0.3681 0.2461 939TIP3 H164326 4.952 11.743 3.480 -0.3091 -1.5052 -0.8139 939TIP3 H264327 5.020 11.739 3.345 -0.5589 -0.1707 -0.9853 940TIP3 OH264328 1.100 1.786 10.368 -0.4570 0.9119 -0.1380 940TIP3 H164329 1.111 1.718 10.435 1.3831 2.8212 1.6523 940TIP3 H264330 1.074 1.864 10.417 2.4663 2.7836 -1.3173 941TIP3 OH264331 4.889 11.969 1.300 0.4848 -0.1250 -0.7011 941TIP3 H164332 4.944 11.910 1.352 -0.1259 -1.1292 -1.1578 941TIP3 H264333 4.869 11.919 1.221 -0.8274 0.3477 -0.6842 942TIP3 OH264334 7.506 2.258 0.073 0.0737 -0.5260 -0.1939 942TIP3 H164335 7.476 2.213 0.152 2.9991 1.1167 2.0782 942TIP3 H264336 7.574 2.201 0.038 -0.5207 -0.7742 -0.9469 943TIP3 OH264337 3.194 6.683 10.898 0.3345 -1.0117 -0.7390 943TIP3 H164338 3.245 6.759 10.870 -1.3729 -0.0060 -1.2574 943TIP3 H264339 3.210 6.617 10.831 0.1802 -0.3714 -1.4066 944TIP3 OH264340 2.962 11.641 8.139 0.0436 0.5017 -0.1045 944TIP3 H164341 2.893 11.581 8.169 0.4863 -0.9389 -1.8119 944TIP3 H264342 3.023 11.647 8.213 -1.5224 1.2928 1.1976 945TIP3 OH264343 7.021 6.997 0.179 -0.7849 0.2572 0.1520 945TIP3 H164344 7.039 7.011 0.272 -1.0303 -1.1048 0.4375 945TIP3 H264345 7.083 7.053 0.133 0.4606 -0.2794 1.1359 946TIP3 OH264346 2.343 9.894 0.085 0.2274 -0.6413 -0.1277 946TIP3 H164347 2.436 9.873 0.076 0.3628 -1.0713 1.8030 946TIP3 H264348 2.300 9.846 0.014 1.3100 -1.7912 -0.0437 947TIP3 OH264349 9.663 6.505 7.923 0.5939 0.7570 -0.0199 947TIP3 H164350 9.612 6.537 7.849 0.7701 -0.6688 -0.7817 947TIP3 H264351 9.743 6.558 7.921 0.0696 1.5780 -0.0707 948TIP3 OH264352 1.424 9.697 9.704 -0.0872 0.1424 0.3116 948TIP3 H164353 1.512 9.664 9.722 0.2455 0.7642 -0.1205 948TIP3 H264354 1.409 9.675 9.612 0.1997 1.2857 -0.0257 949TIP3 OH264355 0.278 0.808 8.033 0.3642 -0.3497 0.0177 949TIP3 H164356 0.370 0.824 8.054 -0.0136 1.2578 0.6381 949TIP3 H264357 0.273 0.815 7.938 0.8705 -0.3549 -0.0091 950TIP3 OH264358 3.528 2.628 0.500 0.5182 0.5346 -0.7007 950TIP3 H164359 3.522 2.663 0.411 1.8125 0.8393 -0.6991 950TIP3 H264360 3.613 2.659 0.531 0.0930 0.4079 0.6381 951TIP3 OH264361 8.097 1.957 10.776 0.3830 0.3090 -0.3068 951TIP3 H164362 8.075 2.049 10.790 -1.2144 0.0250 -0.7376 951TIP3 H264363 8.089 1.944 10.682 -1.4573 -0.7230 -0.0582 952TIP3 OH264364 1.464 3.245 3.727 0.4004 -0.3506 0.3639 952TIP3 H164365 1.495 3.299 3.654 2.0162 0.1938 1.3921 952TIP3 H264366 1.508 3.161 3.715 2.3322 0.4048 1.7974 953TIP3 OH264367 2.955 6.062 9.129 0.0146 0.4075 -0.2655 953TIP3 H164368 2.983 6.102 9.212 -0.0896 -3.4311 1.8058 953TIP3 H264369 2.860 6.071 9.129 -0.2335 -1.5958 1.2991 954TIP3 OH264370 9.819 8.874 9.564 0.2381 0.5201 0.0712 954TIP3 H164371 9.860 8.924 9.494 -1.1168 1.9484 0.2410 954TIP3 H264372 9.771 8.939 9.615 -3.2289 -1.1047 -0.8164 955TIP3 OH264373 5.307 9.088 1.889 0.6429 0.0739 -0.2910 955TIP3 H164374 5.344 9.086 1.977 1.1289 1.4723 -0.4403 955TIP3 H264375 5.371 9.041 1.835 -1.2696 -3.9743 0.5732 956TIP3 OH264376 8.411 3.709 0.183 0.1262 0.2049 0.1990 956TIP3 H164377 8.337 3.659 0.216 0.4485 -0.9424 -0.7773 956TIP3 H264378 8.389 3.727 0.091 1.5929 -1.2860 -0.5010 957TIP3 OH264379 5.554 3.535 0.599 0.2742 0.0917 0.0279 957TIP3 H164380 5.571 3.528 0.693 -1.3348 0.7820 0.3962 957TIP3 H264381 5.575 3.627 0.578 -0.1826 0.1693 -0.1037 958TIP3 OH264382 5.945 8.537 10.548 -0.4640 -0.1025 0.1524 958TIP3 H164383 5.871 8.593 10.525 -0.6138 -0.7669 -1.0711 958TIP3 H264384 5.976 8.503 10.464 -0.7767 -2.3506 0.8690 959TIP3 OH264385 6.407 9.959 9.997 0.3815 -0.0996 -0.7932 959TIP3 H164386 6.472 10.012 9.951 0.4073 0.4849 -0.1002 959TIP3 H264387 6.343 10.023 10.030 -1.2140 -0.7330 -2.4667 960TIP3 OH264388 0.333 6.381 10.284 0.0846 0.1152 0.3341 960TIP3 H164389 0.378 6.447 10.232 0.0894 2.1588 2.7698 960TIP3 H264390 0.399 6.315 10.303 0.4782 0.1439 -0.8692 961TIP3 OH264391 3.590 0.499 1.293 0.3065 0.1212 0.3215 961TIP3 H164392 3.516 0.438 1.290 0.6858 -0.3313 -0.1243 961TIP3 H264393 3.667 0.444 1.279 0.5890 0.8158 -1.0730 962TIP3 OH264394 5.625 5.622 1.854 0.1352 0.3611 -0.1327 962TIP3 H164395 5.674 5.609 1.935 0.9388 -0.6120 -0.7590 962TIP3 H264396 5.533 5.609 1.879 0.4287 -0.6555 0.4817 963TIP3 OH264397 8.389 4.713 9.787 -0.6446 0.2011 0.3467 963TIP3 H164398 8.325 4.662 9.838 -1.8895 2.8862 1.6651 963TIP3 H264399 8.451 4.745 9.852 0.8212 -0.5133 -0.6322 964TIP3 OH264400 2.840 4.540 0.290 -0.0890 -0.1573 -0.8459 964TIP3 H164401 2.876 4.488 0.217 -0.5902 3.1435 -3.6988 964TIP3 H264402 2.747 4.549 0.270 -0.3472 0.4423 0.4994 965TIP3 OH264403 3.383 4.328 0.370 0.3053 -0.1784 0.2889 965TIP3 H164404 3.300 4.293 0.338 -0.0250 -0.8904 1.8156 965TIP3 H264405 3.361 4.416 0.403 0.7087 0.6841 -1.6211 966TIP3 OH264406 5.605 11.903 2.501 0.2849 0.0339 0.4345 966TIP3 H164407 5.565 11.906 2.588 -1.2722 1.9260 -0.2695 966TIP3 H264408 5.575 11.820 2.463 1.6045 -1.1768 1.9356 967TIP3 OH264409 10.492 7.794 0.557 0.5810 -0.1146 0.6254 967TIP3 H164410 10.401 7.771 0.544 0.4272 0.7917 0.0238 967TIP3 H264411 10.541 7.737 0.497 0.2301 0.9114 -0.6672 968TIP3 OH264412 2.673 8.986 2.142 -0.1692 0.0690 0.3955 968TIP3 H164413 2.667 9.066 2.194 -0.3596 -0.0952 0.6290 968TIP3 H264414 2.751 8.941 2.175 -0.7651 -0.4482 1.1360 969TIP3 OH264415 6.353 0.666 7.380 -0.6186 0.1195 -0.2994 969TIP3 H164416 6.340 0.692 7.471 0.3710 0.8122 -0.3391 969TIP3 H264417 6.363 0.570 7.384 0.9547 0.2812 0.5440 970TIP3 OH264418 8.540 9.809 8.503 -0.0937 -0.6819 -0.1286 970TIP3 H164419 8.541 9.900 8.473 -0.2281 -0.5032 0.4100 970TIP3 H264420 8.595 9.809 8.582 0.5993 -1.2337 -0.5915 971TIP3 OH264421 5.235 2.115 8.711 -0.0179 0.6084 0.0953 971TIP3 H164422 5.161 2.124 8.652 0.9001 -2.1017 -1.6444 971TIP3 H264423 5.306 2.163 8.669 0.1145 0.3299 -0.0021 972TIP3 OH264424 9.820 4.842 3.745 -0.1660 -0.4824 0.4721 972TIP3 H164425 9.869 4.765 3.772 1.6585 -0.1098 -1.4998 972TIP3 H264426 9.804 4.890 3.826 0.8015 -1.7312 1.4390 973TIP3 OH264427 11.412 3.184 1.802 0.3105 -0.0777 -0.0993 973TIP3 H164428 11.443 3.166 1.713 0.9652 2.2335 -0.4058 973TIP3 H264429 11.484 3.157 1.859 0.9339 0.7887 -0.4685 974TIP3 OH264430 1.287 1.095 2.341 -0.4389 -0.4079 0.1648 974TIP3 H164431 1.296 1.154 2.416 -0.3860 -0.5389 0.2620 974TIP3 H264432 1.374 1.054 2.332 0.1911 1.1202 -1.2340 975TIP3 OH264433 8.189 11.117 9.043 0.2758 0.0136 -0.1893 975TIP3 H164434 8.148 11.117 8.956 -0.3388 -1.0586 0.0870 975TIP3 H264435 8.259 11.182 9.036 0.9152 -0.7886 -1.8119 976TIP3 OH264436 4.527 1.215 0.408 -0.1116 0.0565 -0.4224 976TIP3 H164437 4.531 1.252 0.319 -0.4434 3.7118 0.8787 976TIP3 H264438 4.618 1.192 0.428 0.3996 1.5247 -0.9016 977TIP3 OH264439 10.745 8.521 8.228 0.0679 0.0812 0.3300 977TIP3 H164440 10.725 8.488 8.316 -0.5233 -1.3500 -0.3027 977TIP3 H264441 10.824 8.573 8.239 1.4225 -2.0698 1.3275 978TIP3 OH264442 10.158 7.870 3.683 0.0315 0.2575 -0.3597 978TIP3 H164443 10.216 7.794 3.680 -0.9127 -0.4571 -2.1397 978TIP3 H264444 10.104 7.863 3.604 -1.4102 1.7435 0.4109 979TIP3 OH264445 7.383 2.258 1.026 0.6645 -0.1313 -0.2704 979TIP3 H164446 7.358 2.170 1.053 -2.1913 0.8530 0.6790 979TIP3 H264447 7.460 2.278 1.079 0.3980 -1.4721 0.6809 980TIP3 OH264448 7.624 2.282 8.488 -0.4412 -0.5196 0.1483 980TIP3 H164449 7.705 2.266 8.536 -0.1086 1.9215 0.5319 980TIP3 H264450 7.561 2.309 8.555 -0.6778 0.5341 -0.4805 981TIP3 OH264451 6.499 1.274 8.661 0.2728 0.0838 0.0286 981TIP3 H164452 6.484 1.264 8.755 1.2417 0.3657 0.2317 981TIP3 H264453 6.552 1.353 8.654 -0.1729 0.3156 -0.8004 982TIP3 OH264454 1.111 10.667 1.603 -0.0890 -0.0963 -0.8192 982TIP3 H164455 1.112 10.581 1.561 -1.9847 -0.8819 0.5867 982TIP3 H264456 1.098 10.729 1.531 3.9641 -0.5776 -2.2309 983TIP3 OH264457 4.319 0.089 2.917 -0.1768 -0.5624 -0.2020 983TIP3 H164458 4.253 0.118 2.980 -0.9784 2.7627 -2.3631 983TIP3 H264459 4.397 0.071 2.970 0.3496 5.4141 1.7029 984TIP3 OH264460 4.968 9.172 2.769 0.3748 0.4085 0.3619 984TIP3 H164461 5.006 9.091 2.735 0.4826 0.4073 0.4855 984TIP3 H264462 4.917 9.207 2.696 -0.6976 -0.4043 0.7039 985TIP3 OH264463 5.302 10.125 10.828 0.6740 -0.1359 0.3577 985TIP3 H164464 5.252 10.193 10.873 1.1330 0.2461 0.3069 985TIP3 H264465 5.371 10.102 10.890 0.3846 -0.7226 0.4631 986TIP3 OH264466 8.924 9.808 2.222 0.5974 -0.2231 0.2252 986TIP3 H164467 9.014 9.839 2.216 0.1828 1.7451 2.6007 986TIP3 H264468 8.879 9.852 2.149 0.9779 1.2269 0.8267 987TIP3 OH264469 8.278 2.739 9.825 -0.2609 0.2567 0.3654 987TIP3 H164470 8.282 2.767 9.917 -0.1378 0.7859 0.1973 987TIP3 H264471 8.317 2.811 9.776 0.3087 -0.3225 -0.0464 988TIP3 OH264472 0.446 3.835 2.826 -0.8434 0.3891 -0.2039 988TIP3 H164473 0.393 3.877 2.894 0.2563 0.2413 0.7686 988TIP3 H264474 0.508 3.780 2.874 0.2608 0.6258 -1.3060 989TIP3 OH264475 7.486 1.683 10.367 0.0234 -0.7469 -0.1242 989TIP3 H164476 7.514 1.593 10.386 -0.4116 -1.1150 -1.1383 989TIP3 H264477 7.455 1.716 10.451 -1.3053 -2.1034 -0.0388 990TIP3 OH264478 1.674 5.937 0.822 0.4510 0.0195 -0.2360 990TIP3 H164479 1.717 5.885 0.890 -0.6673 -0.3884 0.1890 990TIP3 H264480 1.655 6.021 0.864 -1.5850 -0.7399 0.5003 991TIP3 OH264481 1.050 3.231 7.855 0.1552 -0.7809 -0.1887 991TIP3 H164482 1.049 3.302 7.919 2.1195 -0.0128 -0.9140 991TIP3 H264483 1.091 3.158 7.900 -1.7671 -1.4766 0.5234 992TIP3 OH264484 11.143 1.081 1.143 -0.2555 0.9008 0.6219 992TIP3 H164485 11.227 1.105 1.104 0.1727 -0.9111 0.3337 992TIP3 H264486 11.166 1.018 1.212 -1.4471 -1.1755 -0.7623 993TIP3 OH264487 7.469 5.486 8.573 -0.4745 -0.2091 -0.7223 993TIP3 H164488 7.526 5.562 8.558 -0.7656 0.3159 0.6949 993TIP3 H264489 7.475 5.470 8.667 -1.2114 -1.3261 -0.8533 994TIP3 OH264490 10.466 2.242 2.050 0.2493 0.3276 -0.2838 994TIP3 H164491 10.440 2.331 2.024 -1.3572 -0.2869 -0.8607 994TIP3 H264492 10.408 2.220 2.122 -0.6597 -0.9393 -1.3545 995TIP3 OH264493 10.954 4.710 3.863 0.2261 0.0804 0.0991 995TIP3 H164494 10.920 4.634 3.912 0.7726 -0.0487 0.2901 995TIP3 H264495 10.885 4.776 3.870 -1.3405 -1.1981 -2.1073 996TIP3 OH264496 10.061 5.396 10.598 -0.0320 -0.0463 -0.9992 996TIP3 H164497 10.111 5.379 10.678 -1.5874 3.6411 0.9918 996TIP3 H264498 9.986 5.336 10.603 -0.9452 1.1633 1.2554 997TIP3 OH264499 8.468 3.269 9.425 -0.2786 0.2736 0.3381 997TIP3 H164500 8.536 3.322 9.467 -0.4952 -0.0234 1.0744 997TIP3 H264501 8.397 3.265 9.489 -0.7746 0.1223 -0.2084 998TIP3 OH264502 8.324 4.827 2.655 0.0919 0.1359 0.1282 998TIP3 H164503 8.379 4.766 2.605 -1.4906 -0.0968 -1.4457 998TIP3 H264504 8.305 4.898 2.593 -0.0432 1.0542 1.1811 999TIP3 OH264505 6.588 0.435 0.246 0.2549 -0.7259 0.7916 999TIP3 H164506 6.651 0.472 0.308 1.3524 1.7254 -1.5628 999TIP3 H264507 6.638 0.373 0.193 0.0354 -0.7184 0.5715 1000TIP3 OH264508 3.911 0.743 2.734 0.0415 0.2226 -0.0899 1000TIP3 H164509 3.863 0.789 2.803 0.7911 1.9401 -0.6761 1000TIP3 H264510 3.860 0.663 2.719 -1.3770 0.9024 0.8684 1001TIP3 OH264511 1.010 11.073 0.560 -0.1272 0.2282 -0.1280 1001TIP3 H164512 0.943 11.007 0.576 -0.0417 0.3180 0.6479 1001TIP3 H264513 1.093 11.029 0.577 -0.1203 0.9073 1.9718 1002TIP3 OH264514 10.385 0.024 9.934 -0.5040 0.2242 -0.0374 1002TIP3 H164515 10.382 12.097 9.921 -0.9355 0.4519 -1.9072 1002TIP3 H264516 10.322 0.041 10.004 0.9556 -1.0196 1.6729 1003TIP3 OH264517 6.364 1.781 9.687 -0.0514 0.2139 0.2761 1003TIP3 H164518 6.294 1.718 9.703 -1.5773 1.5768 -0.6732 1003TIP3 H264519 6.400 1.800 9.774 0.7053 -2.1764 0.5400 1004TIP3 OH264520 1.562 11.411 10.504 0.0151 -0.5060 -0.0564 1004TIP3 H164521 1.623 11.347 10.467 0.2507 -0.0236 -0.5279 1004TIP3 H264522 1.486 11.408 10.445 0.0943 -0.2435 -0.1749 1005TIP3 OH264523 5.304 12.083 9.177 -0.4926 -0.2994 -0.0948 1005TIP3 H164524 5.336 11.998 9.147 -1.2624 -0.3106 -0.9237 1005TIP3 H264525 5.234 12.063 9.238 -1.3636 -0.2751 -1.0627 1006TIP3 OH264526 11.963 5.995 0.947 0.2006 0.2229 0.0743 1006TIP3 H164527 12.021 6.036 1.011 -2.2496 0.4925 2.2669 1006TIP3 H264528 11.922 6.068 0.902 -2.8784 0.4007 2.8018 1007TIP3 OH264529 0.766 4.742 1.035 -0.1479 0.3725 0.1779 1007TIP3 H164530 0.787 4.670 0.975 2.3454 1.2240 -0.0964 1007TIP3 H264531 0.738 4.814 0.978 0.3131 0.5568 0.1766 1008TIP3 OH264532 7.656 10.344 8.891 0.0962 0.4690 0.1262 1008TIP3 H164533 7.567 10.379 8.887 -0.2420 -0.0758 1.9906 1008TIP3 H264534 7.699 10.395 8.960 0.6486 -0.4975 0.5232 1009TIP3 OH264535 9.522 6.133 8.857 -0.4741 0.3988 0.3674 1009TIP3 H164536 9.447 6.094 8.902 0.5453 0.3847 2.1420 1009TIP3 H264537 9.573 6.059 8.825 -1.3306 0.4096 -1.1441 1010TIP3 OH264538 8.622 10.222 1.260 0.8357 0.3568 0.8850 1010TIP3 H164539 8.598 10.130 1.257 0.9073 0.3543 0.2162 1010TIP3 H264540 8.679 10.235 1.183 1.7351 0.6993 1.5850 1011TIP3 OH264541 3.065 0.293 2.312 0.1427 0.0464 0.0469 1011TIP3 H164542 3.056 0.380 2.351 1.0636 1.0208 -1.7984 1011TIP3 H264543 3.019 0.235 2.373 0.3957 1.6437 1.8663 1012TIP3 OH264544 3.233 11.257 1.954 -0.0011 0.1908 0.2660 1012TIP3 H164545 3.174 11.253 1.878 -0.7363 -1.6827 0.8708 1012TIP3 H264546 3.181 11.300 2.022 0.7922 2.2295 -0.3375 1013TIP3 OH264547 7.944 9.586 6.853 0.6419 0.0913 0.2838 1013TIP3 H164548 8.029 9.550 6.826 0.7665 -0.1120 0.9104 1013TIP3 H264549 7.961 9.679 6.865 0.4221 0.3036 -0.9478 1014TIP3 OH264550 1.325 2.518 3.247 -0.3088 -0.2877 -0.4210 1014TIP3 H164551 1.251 2.577 3.229 -0.5289 0.3242 2.1531 1014TIP3 H264552 1.368 2.556 3.324 1.8156 -1.4659 -0.9500 1015TIP3 OH264553 0.271 5.406 6.548 0.0238 -0.7847 -0.0874 1015TIP3 H164554 0.315 5.381 6.629 -3.8008 0.5503 2.6287 1015TIP3 H264555 0.184 5.368 6.554 -0.3644 -0.9608 -3.8787 1016TIP3 OH264556 1.756 6.455 8.486 -0.6912 -0.3095 -0.3716 1016TIP3 H164557 1.764 6.361 8.505 -2.3148 -0.5920 -0.9717 1016TIP3 H264558 1.695 6.487 8.552 2.3250 1.0823 1.9798 1017TIP3 OH264559 5.655 7.096 10.035 0.1087 -0.2409 0.0195 1017TIP3 H164560 5.706 7.171 10.004 -0.0964 -0.4644 -0.8710 1017TIP3 H264561 5.611 7.129 10.114 1.1895 0.1160 0.4906 1018TIP3 OH264562 2.799 1.823 2.269 0.2164 0.0360 0.3077 1018TIP3 H164563 2.822 1.730 2.261 0.3554 0.0453 0.5936 1018TIP3 H264564 2.746 1.841 2.192 0.1424 -0.2971 0.2786 1019TIP3 OH264565 3.039 5.426 1.614 0.4691 0.4115 -0.0902 1019TIP3 H164566 2.997 5.505 1.579 -1.5151 -0.3921 0.3427 1019TIP3 H264567 3.095 5.458 1.685 -0.1225 1.4538 -0.0691 1020TIP3 OH264568 8.788 3.219 0.400 -0.2368 -0.2724 0.2948 1020TIP3 H164569 8.753 3.255 0.318 0.4737 -1.2324 -0.4555 1020TIP3 H264570 8.711 3.208 0.455 -0.4857 2.4340 0.6203 1021TIP3 OH264571 3.220 5.351 0.778 -0.5514 0.7846 0.1831 1021TIP3 H164572 3.169 5.430 0.761 -2.7951 0.8135 5.3478 1021TIP3 H264573 3.166 5.280 0.744 -0.7207 1.1690 -0.3710 1022TIP3 OH264574 10.891 7.203 10.080 -0.0755 -0.0989 0.3360 1022TIP3 H164575 10.870 7.115 10.110 0.5250 -0.9359 -1.5513 1022TIP3 H264576 10.817 7.227 10.024 -0.5116 0.8541 1.2881 1023TIP3 OH264577 2.352 0.776 10.927 -0.5562 -0.3074 -0.4542 1023TIP3 H164578 2.318 0.697 10.970 -1.8798 0.1003 -0.7354 1023TIP3 H264579 2.332 0.847 10.987 -0.6086 -0.0014 -0.8297 1024TIP3 OH264580 0.362 8.140 10.054 -0.3652 -0.5248 0.3043 1024TIP3 H164581 0.346 8.074 9.987 -1.1996 0.2692 -0.3185 1024TIP3 H264582 0.303 8.116 10.125 -2.2688 0.6768 -0.7694 1025TIP3 OH264583 7.195 6.564 0.622 0.0456 -0.1012 0.2974 1025TIP3 H164584 7.210 6.547 0.529 -0.1368 1.9098 -0.1418 1025TIP3 H264585 7.111 6.523 0.641 -0.1398 -0.1181 -0.5466 1026TIP3 OH264586 5.454 2.030 2.661 0.1737 -0.2633 -0.1058 1026TIP3 H164587 5.363 2.027 2.689 -0.0022 -1.4107 -0.7491 1026TIP3 H264588 5.501 2.064 2.737 -0.7767 0.3255 0.2365 1027TIP3 OH264589 5.361 6.254 10.900 -0.8627 -0.2911 -0.0389 1027TIP3 H164590 5.302 6.324 10.871 -0.2127 0.1946 -0.1905 1027TIP3 H264591 5.307 6.202 10.960 -1.4379 0.1748 -0.1376 1028TIP3 OH264592 3.225 1.776 9.333 0.6242 0.3294 -0.0503 1028TIP3 H164593 3.203 1.737 9.417 1.7411 -0.5009 -0.1287 1028TIP3 H264594 3.211 1.870 9.346 -1.1329 0.0362 0.4425 1029TIP3 OH264595 9.586 2.891 2.003 0.7223 0.3725 0.3906 1029TIP3 H164596 9.535 2.886 1.922 0.8799 -2.0965 0.3441 1029TIP3 H264597 9.676 2.874 1.975 0.8732 0.1445 1.0000 1030TIP3 OH264598 1.751 8.141 8.809 -0.1455 0.7141 -0.2069 1030TIP3 H164599 1.718 8.083 8.741 -0.5883 2.8107 -1.8789 1030TIP3 H264600 1.757 8.227 8.767 0.3479 1.9398 2.1820 1031TIP3 OH264601 10.134 11.527 1.866 0.5246 -0.1410 0.4537 1031TIP3 H164602 10.172 11.497 1.949 2.1970 0.9759 0.1281 1031TIP3 H264603 10.091 11.610 1.889 -1.5758 -1.2390 0.7544 1032TIP3 OH264604 4.046 0.274 8.145 0.0289 0.1760 -0.4487 1032TIP3 H164605 3.958 0.254 8.177 -0.4755 1.9266 -0.6386 1032TIP3 H264606 4.034 0.346 8.082 1.5513 0.2357 -0.7257 1033TIP3 OH264607 5.148 1.300 0.725 -0.0641 -0.1170 0.1078 1033TIP3 H164608 5.089 1.250 0.782 -0.4995 -0.5584 -0.7184 1033TIP3 H264609 5.201 1.234 0.681 0.7576 0.2550 0.4946 1034TIP3 OH264610 9.808 10.418 9.073 -0.0722 0.6719 -0.0113 1034TIP3 H164611 9.744 10.387 9.137 0.0433 0.3750 -0.0415 1034TIP3 H264612 9.757 10.431 8.993 -0.2688 1.2891 0.2053 1035TIP3 OH264613 11.580 7.175 2.622 0.6805 -0.1517 0.1740 1035TIP3 H164614 11.604 7.223 2.543 -1.4794 -0.4240 -0.7047 1035TIP3 H264615 11.633 7.216 2.691 1.4837 1.1165 -1.1247 1036TIP3 OH264616 8.849 2.461 9.668 0.0371 0.2184 -0.0537 1036TIP3 H164617 8.754 2.454 9.669 -0.0505 1.2182 -0.3451 1036TIP3 H264618 8.870 2.496 9.581 0.5952 0.8838 0.3402 1037TIP3 OH264619 7.808 2.255 0.813 0.1166 0.3342 0.0918 1037TIP3 H164620 7.780 2.344 0.790 -0.8515 -0.0685 -0.3083 1037TIP3 H264621 7.900 2.251 0.784 0.2902 1.3306 0.4779 1038TIP3 OH264622 4.272 7.928 9.123 -0.1798 -0.1486 0.0196 1038TIP3 H164623 4.280 7.850 9.067 -1.6895 0.6176 -1.3256 1038TIP3 H264624 4.280 8.002 9.062 -2.9125 0.7121 0.5642 1039TIP3 OH264625 2.641 3.286 9.604 0.0003 -0.6279 -0.5608 1039TIP3 H164626 2.553 3.248 9.607 0.1976 -1.0509 0.5222 1039TIP3 H264627 2.698 3.215 9.634 0.5122 0.1605 0.3795 1040TIP3 OH264628 4.491 2.494 0.749 -0.1270 -0.2969 -0.2417 1040TIP3 H164629 4.572 2.542 0.731 -0.8977 0.8895 -0.7134 1040TIP3 H264630 4.460 2.529 0.833 -0.5944 -0.0713 -0.4978 1041TIP3 OH264631 1.492 2.018 11.014 -0.5761 -0.2724 0.1506 1041TIP3 H164632 1.417 2.015 0.006 -0.6580 -0.8405 0.0319 1041TIP3 H264633 1.452 2.026 10.927 -0.4173 2.1821 0.2561 1042TIP3 OH264634 10.846 7.813 8.414 -0.4028 -0.6039 -0.1519 1042TIP3 H164635 10.922 7.856 8.375 -1.4818 1.3226 -0.2401 1042TIP3 H264636 10.883 7.742 8.466 1.4746 0.3653 -0.0645 1043TIP3 OH264637 12.056 2.026 3.412 -0.2360 0.1688 0.4421 1043TIP3 H164638 12.073 2.109 3.457 0.8677 0.8865 -1.2029 1043TIP3 H264639 12.133 2.012 3.357 -0.6321 -1.7151 0.3027 1044TIP3 OH264640 3.261 10.379 10.558 0.2993 -0.2011 -0.9082 1044TIP3 H164641 3.248 10.287 10.580 1.1627 -0.4029 -1.2233 1044TIP3 H264642 3.174 10.418 10.567 0.5872 -0.1006 3.4730 1045TIP3 OH264643 3.576 6.371 0.854 -0.4505 -0.2498 -0.1837 1045TIP3 H164644 3.584 6.466 0.847 -0.4945 -0.1366 1.0974 1045TIP3 H264645 3.538 6.356 0.941 1.9608 -1.5150 0.7689 1046TIP3 OH264646 6.117 0.271 1.202 0.4233 0.3774 0.4727 1046TIP3 H164647 6.135 0.317 1.120 1.2373 0.3758 0.6443 1046TIP3 H264648 6.139 0.179 1.184 -0.5668 0.1492 0.3327 1047TIP3 OH264649 5.202 7.970 7.852 0.0320 -0.7013 -0.1184 1047TIP3 H164650 5.209 8.032 7.779 0.1465 0.3439 0.7705 1047TIP3 H264651 5.194 7.884 7.809 -1.5436 0.0363 -1.3934 1048TIP3 OH264652 8.996 6.087 9.701 -0.2261 -0.1410 0.0113 1048TIP3 H164653 8.982 5.996 9.673 -1.4637 0.3175 -0.9965 1048TIP3 H264654 9.019 6.133 9.620 -1.3754 0.7589 0.1635 1049TIP3 OH264655 0.560 4.450 1.692 0.2152 -0.5008 0.1638 1049TIP3 H164656 0.526 4.381 1.635 0.0386 -0.0520 -0.2728 1049TIP3 H264657 0.642 4.477 1.651 -0.1392 0.1405 -0.1312 1050TIP3 OH264658 3.902 5.489 0.313 0.0829 -0.5126 -0.2197 1050TIP3 H164659 3.926 5.532 0.231 -0.4745 -0.8447 -0.5645 1050TIP3 H264660 3.959 5.529 0.379 0.0669 0.2461 -0.6514 1051TIP3 OH264661 1.158 2.717 3.076 -0.4319 -0.2654 -0.2098 1051TIP3 H164662 1.139 2.671 2.994 -0.2116 0.0932 -0.4658 1051TIP3 H264663 1.081 2.773 3.090 0.1114 0.6913 -0.8979 1052TIP3 OH264664 6.810 11.711 0.903 -0.1598 0.0194 0.4312 1052TIP3 H164665 6.831 11.794 0.945 1.6007 -0.5123 0.7107 1052TIP3 H264666 6.860 11.713 0.821 -1.4467 -0.0730 -0.3759 1053TIP3 OH264667 10.564 0.153 2.816 0.0194 -0.0058 -0.9578 1053TIP3 H164668 10.647 0.125 2.776 -0.6115 -3.6158 -0.0530 1053TIP3 H264669 10.587 0.171 2.907 -0.1599 -0.8683 -0.7409 1054TIP3 OH264670 6.939 10.237 7.429 0.2716 -0.5100 -0.1751 1054TIP3 H164671 6.912 10.288 7.353 0.9996 0.8731 0.4560 1054TIP3 H264672 6.984 10.300 7.485 -0.3828 -1.4508 1.4776 1055TIP3 OH264673 1.135 4.497 8.755 0.1640 0.2626 0.2187 1055TIP3 H164674 1.082 4.573 8.778 2.1581 1.6539 0.4124 1055TIP3 H264675 1.181 4.522 8.675 1.4281 -0.4221 0.7029 1056TIP3 OH264676 4.854 0.451 1.080 0.3095 -0.0481 0.0756 1056TIP3 H164677 4.949 0.460 1.089 0.0866 1.7982 1.0326 1056TIP3 H264678 4.829 0.390 1.149 0.4782 1.9052 1.9603 1057TIP3 OH264679 1.446 11.908 10.036 -0.1657 -0.3749 0.0878 1057TIP3 H164680 1.525 11.949 10.072 -0.7529 0.9748 -0.0909 1057TIP3 H264681 1.381 11.919 10.105 0.2453 -3.2129 1.0448 1058TIP3 OH264682 1.776 1.792 1.881 0.1553 -0.4070 0.1051 1058TIP3 H164683 1.795 1.758 1.968 0.0336 -0.5524 0.0751 1058TIP3 H264684 1.850 1.849 1.861 0.3187 -0.5876 0.1912 1059TIP3 OH264685 11.673 3.862 7.876 -1.0540 -0.6633 0.5639 1059TIP3 H164686 11.681 3.776 7.917 -0.6008 -1.0104 -0.2130 1059TIP3 H264687 11.764 3.891 7.865 -1.1704 -0.4802 0.0442 1060TIP3 OH264688 4.333 9.555 3.678 0.4788 0.8599 -0.3016 1060TIP3 H164689 4.315 9.542 3.585 -0.6929 -1.7353 0.1878 1060TIP3 H264690 4.416 9.510 3.693 -0.6187 -1.0733 0.3223 1061TIP3 OH264691 11.612 0.113 8.784 0.2372 -0.0299 -0.2985 1061TIP3 H164692 11.517 0.126 8.788 0.1216 -1.0400 1.4376 1061TIP3 H264693 11.637 0.092 8.874 2.0372 -0.3548 -0.8303 1062TIP3 OH264694 4.658 10.768 8.292 0.1965 -0.2439 -0.5209 1062TIP3 H164695 4.670 10.673 8.293 0.6815 -0.1805 -0.2678 1062TIP3 H264696 4.741 10.803 8.323 -0.1355 0.2477 -0.1760 1063TIP3 OH264697 3.326 1.892 10.702 0.0881 0.2402 -0.1896 1063TIP3 H164698 3.357 1.960 10.761 -0.5534 -0.4089 0.9381 1063TIP3 H264699 3.360 1.810 10.739 -1.7405 -0.3450 0.2949 1064TIP3 OH264700 11.153 10.528 2.905 0.4913 0.4219 -0.0407 1064TIP3 H164701 11.177 10.594 2.970 1.2578 2.2803 -2.0808 1064TIP3 H264702 11.236 10.493 2.874 0.0979 -2.4764 1.7842 1065TIP3 OH264703 9.767 4.701 4.081 0.1357 0.4093 -0.1488 1065TIP3 H164704 9.784 4.659 4.165 0.4456 -1.1767 -0.9638 1065TIP3 H264705 9.822 4.654 4.019 -1.3955 0.3595 -1.5441 1066TIP3 OH264706 1.640 3.913 8.206 0.4415 -0.2489 0.0682 1066TIP3 H164707 1.706 3.964 8.159 0.4957 -1.3767 -1.1357 1066TIP3 H264708 1.595 3.977 8.261 1.1305 0.9099 -0.6812 1067TIP3 OH264709 8.724 10.054 2.917 -0.3152 0.4353 0.1186 1067TIP3 H164710 8.734 10.092 2.829 1.8345 2.4175 1.1016 1067TIP3 H264711 8.633 10.026 2.921 -0.5489 0.4945 -2.6398 1068TIP3 OH264712 11.468 6.224 9.055 -0.0871 -0.4143 0.2958 1068TIP3 H164713 11.543 6.199 9.109 0.2755 0.8794 0.4217 1068TIP3 H264714 11.394 6.226 9.116 0.6164 2.6819 1.2123 1069TIP3 OH264715 2.253 4.904 9.578 -0.1137 -0.3652 0.1043 1069TIP3 H164716 2.319 4.835 9.567 0.2050 -0.4538 2.1377 1069TIP3 H264717 2.180 4.860 9.622 -0.8316 0.1251 -0.5710 1070TIP3 OH264718 0.905 0.132 10.327 -0.3132 -0.6707 0.0307 1070TIP3 H164719 0.869 0.103 10.243 -2.2153 -1.2743 0.9997 1070TIP3 H264720 0.834 0.180 10.369 1.0179 0.7279 0.7987 1071TIP3 OH264721 11.078 0.043 0.582 -0.2490 -0.2423 -0.1840 1071TIP3 H164722 11.037 0.055 0.497 0.7963 1.0012 -0.5308 1071TIP3 H264723 11.073 0.129 0.624 -0.4688 -0.7603 0.8984 1072TIP3 OH264724 0.590 6.038 9.549 -0.2479 -0.3999 -0.2491 1072TIP3 H164725 0.589 5.971 9.480 -0.1723 0.0135 -0.6561 1072TIP3 H264726 0.536 6.001 9.619 0.1157 -1.0609 -0.3059 1073TIP3 OH264727 0.042 2.785 7.816 -0.0840 0.1769 -0.2732 1073TIP3 H164728 0.137 2.789 7.805 -0.0518 0.4728 0.0860 1073TIP3 H264729 0.014 2.718 7.754 0.3059 0.4125 -0.7145 1074TIP3 OH264730 2.648 11.538 1.841 0.0407 0.4685 -0.1974 1074TIP3 H164731 2.577 11.477 1.820 0.0696 0.4388 -0.2094 1074TIP3 H264732 2.614 11.590 1.914 -0.4408 1.2270 -0.9354 1075TIP3 OH264733 0.845 5.893 9.606 0.0984 0.0598 0.5964 1075TIP3 H164734 0.780 5.961 9.624 -0.8141 -0.9500 1.2717 1075TIP3 H264735 0.793 5.815 9.584 1.1268 -0.1993 -1.1129 1076TIP3 OH264736 6.772 8.007 10.187 0.0006 0.3927 0.1852 1076TIP3 H164737 6.862 7.995 10.218 0.1194 -0.5672 -0.4882 1076TIP3 H264738 6.781 8.047 10.101 -0.3543 4.1258 1.6685 1077TIP3 OH264739 1.824 10.824 8.728 -0.1456 0.4078 0.3906 1077TIP3 H164740 1.873 10.814 8.810 -0.4193 -1.9592 0.3141 1077TIP3 H264741 1.887 10.807 8.659 -0.9749 -3.0137 0.2976 1078TIP3 OH264742 3.356 1.099 10.105 0.0411 -0.3889 -0.0953 1078TIP3 H164743 3.305 1.031 10.061 -0.0048 0.2563 -1.0718 1078TIP3 H264744 3.447 1.069 10.099 -0.0079 -0.4984 -0.2894 1079TIP3 OH264745 1.281 9.181 3.225 0.2437 0.3327 -0.1472 1079TIP3 H164746 1.374 9.177 3.204 0.2235 -1.4645 -0.0041 1079TIP3 H264747 1.269 9.115 3.293 -1.3961 -0.4875 -1.1954 1080TIP3 OH264748 10.932 11.569 9.225 0.4012 -0.5373 0.2103 1080TIP3 H164749 10.879 11.639 9.263 1.4588 0.3799 0.0546 1080TIP3 H264750 10.883 11.539 9.148 0.0335 0.1591 0.1705 1081TIP3 OH264751 11.519 6.650 9.766 0.6386 -1.1952 0.1551 1081TIP3 H164752 11.433 6.620 9.738 -0.0739 -0.8057 1.7824 1081TIP3 H264753 11.520 6.743 9.743 -0.1285 -0.7646 1.7329 1082TIP3 OH264754 3.140 11.467 3.003 -0.3987 0.0688 -0.5574 1082TIP3 H164755 3.136 11.477 2.908 -1.2530 -0.0772 -0.5455 1082TIP3 H264756 3.118 11.376 3.019 -0.7465 0.2135 -0.1930 1083TIP3 OH264757 1.254 10.124 2.128 -0.0176 -0.4809 -0.5267 1083TIP3 H164758 1.282 10.089 2.213 -0.1213 -2.5659 -1.2855 1083TIP3 H264759 1.182 10.183 2.148 0.4667 -0.3464 0.8994 1084TIP3 OH264760 4.772 10.462 3.601 -0.2982 0.1574 -0.2835 1084TIP3 H164761 4.690 10.449 3.649 -0.2512 0.0953 -0.2209 1084TIP3 H264762 4.837 10.483 3.668 -0.0848 -0.5921 -0.2477 1085TIP3 OH264763 0.837 10.844 9.228 -0.1325 -0.0276 0.1350 1085TIP3 H164764 0.899 10.843 9.155 -0.1586 -0.9544 0.1221 1085TIP3 H264765 0.857 10.925 9.275 1.2920 -0.4432 0.2955 1086TIP3 OH264766 5.978 2.484 2.972 -0.3832 -0.0093 -0.2513 1086TIP3 H164767 6.048 2.544 2.998 -0.1582 -0.5340 0.3856 1086TIP3 H264768 6.021 2.400 2.963 -0.1546 0.3258 -3.7071 1087TIP3 OH264769 5.827 9.398 8.866 0.4021 0.2541 -0.1251 1087TIP3 H164770 5.749 9.453 8.879 0.0076 -0.2630 -0.2766 1087TIP3 H264771 5.877 9.443 8.798 -0.0265 0.3119 -0.4052 1088TIP3 OH264772 11.052 5.416 9.115 0.0129 -0.0439 0.0255 1088TIP3 H164773 11.021 5.414 9.024 0.2413 0.0441 -0.0568 1088TIP3 H264774 10.986 5.368 9.164 -1.1406 1.5639 0.1284 1089TIP3 OH264775 8.220 0.305 3.773 -0.1869 0.2635 0.4441 1089TIP3 H164776 8.192 0.287 3.683 -2.1074 -1.9199 1.3849 1089TIP3 H264777 8.178 0.388 3.795 -0.4009 0.3860 -0.3947 1090TIP3 OH264778 4.716 9.452 10.997 0.3175 0.4358 0.1940 1090TIP3 H164779 4.795 9.400 11.012 0.2917 0.3140 -0.0868 1090TIP3 H264780 4.742 9.542 11.016 0.3906 0.3351 0.5820 1091TIP3 OH264781 10.446 4.892 0.534 -0.2051 -0.0248 0.3393 1091TIP3 H164782 10.476 4.978 0.561 -0.1928 -0.1767 0.8071 1091TIP3 H264783 10.480 4.882 0.445 -0.8024 0.7424 0.0115 1092TIP3 OH264784 10.086 8.458 10.375 -0.6052 0.3873 0.3621 1092TIP3 H164785 10.059 8.482 10.464 0.4812 2.4925 0.1748 1092TIP3 H264786 10.146 8.384 10.388 0.2078 1.2094 1.4612 1093TIP3 OH264787 7.327 8.450 10.390 0.5394 0.4834 0.7760 1093TIP3 H164788 7.417 8.459 10.359 0.7260 1.4431 1.5626 1093TIP3 H264789 7.302 8.538 10.417 -1.1357 0.5340 -0.7313 1094TIP3 OH264790 2.432 1.615 2.137 -0.6201 0.0659 -0.1527 1094TIP3 H164791 2.520 1.632 2.171 -0.1408 -2.0092 -0.2517 1094TIP3 H264792 2.440 1.627 2.043 -0.3657 -0.3322 -0.1873 1095TIP3 OH264793 7.331 3.701 9.891 0.2827 0.3427 -0.0047 1095TIP3 H164794 7.268 3.745 9.948 0.4025 -0.1865 0.5391 1095TIP3 H264795 7.297 3.715 9.803 -0.4050 0.3548 0.2599 1096TIP3 OH264796 6.063 6.270 7.780 -0.2408 0.1016 0.4122 1096TIP3 H164797 6.127 6.339 7.758 -0.9751 0.9133 0.7800 1096TIP3 H264798 6.003 6.269 7.705 -1.0060 0.7952 1.0050 1097TIP3 OH264799 11.201 2.543 8.859 0.1081 0.6535 -0.1048 1097TIP3 H164800 11.144 2.487 8.912 0.6021 -1.0934 -1.3227 1097TIP3 H264801 11.229 2.613 8.919 -0.1502 -0.6668 1.6335 1098TIP3 OH264802 12.017 0.003 1.296 -0.0204 -0.4265 0.0564 1098TIP3 H164803 11.929 0.038 1.284 0.2084 0.2551 0.3770 1098TIP3 H264804 12.003 12.087 1.340 -0.5711 -0.8202 -0.8221 1099TIP3 OH264805 11.304 7.210 9.463 -0.4108 -0.3766 -0.1912 1099TIP3 H164806 11.392 7.219 9.498 -0.7118 -1.0419 0.7705 1099TIP3 H264807 11.259 7.290 9.489 -0.4472 -0.5869 0.3872 1100TIP3 OH264808 10.436 2.740 8.063 0.5599 0.7547 0.2723 1100TIP3 H164809 10.503 2.808 8.056 0.4703 1.0111 1.6296 1100TIP3 H264810 10.451 2.684 7.986 0.7166 2.2067 -0.8035 1101TIP3 OH264811 2.103 10.684 2.433 -0.2232 0.1984 0.5658 1101TIP3 H164812 2.034 10.627 2.399 0.0094 -1.1221 2.1636 1101TIP3 H264813 2.185 10.643 2.404 -0.0653 0.0380 1.2182 1102TIP3 OH264814 0.749 8.523 0.846 0.2263 0.4988 -0.5577 1102TIP3 H164815 0.804 8.546 0.921 -0.7119 -1.1254 0.6893 1102TIP3 H264816 0.663 8.559 0.868 -0.4659 -1.3812 -0.0380 1103TIP3 OH264817 2.333 6.836 8.660 -0.6332 0.3833 0.1099 1103TIP3 H164818 2.350 6.768 8.726 -0.2775 1.2446 0.9421 1103TIP3 H264819 2.239 6.833 8.645 -0.4963 -0.9551 -0.6248 1104TIP3 OH264820 5.602 5.552 3.396 -0.3141 -0.1752 -0.5658 1104TIP3 H164821 5.573 5.635 3.433 -1.0003 -1.1643 1.2465 1104TIP3 H264822 5.561 5.549 3.310 -1.7240 0.5910 0.0482 1105TIP3 OH264823 0.290 11.259 9.168 -0.0257 -0.1533 0.3558 1105TIP3 H164824 0.235 11.181 9.161 1.8923 -1.5344 -0.2560 1105TIP3 H264825 0.377 11.225 9.190 0.5377 1.9592 1.6286 1106TIP3 OH264826 11.254 1.563 3.280 0.0595 0.0190 -0.6147 1106TIP3 H164827 11.284 1.581 3.369 -0.4011 3.8405 -1.0730 1106TIP3 H264828 11.333 1.537 3.232 0.0733 -3.6589 1.0986 1107TIP3 OH264829 0.289 2.794 2.050 -0.1563 -0.6671 0.2980 1107TIP3 H164830 0.368 2.847 2.065 1.0432 -2.2666 -0.0442 1107TIP3 H264831 0.220 2.839 2.099 0.6381 1.5408 -0.5166 1108TIP3 OH264832 9.991 2.652 9.279 0.7584 0.5835 -0.1665 1108TIP3 H164833 9.971 2.724 9.220 -0.1874 1.2925 0.9870 1108TIP3 H264834 9.907 2.629 9.319 1.2845 -0.2442 0.5042 1109TIP3 OH264835 9.834 3.121 8.250 0.0735 -0.2131 -0.8672 1109TIP3 H164836 9.843 3.077 8.165 0.4069 -0.0191 -0.9357 1109TIP3 H264837 9.893 3.073 8.308 -0.1621 -0.3510 -0.7417 1110TIP3 OH264838 2.514 3.650 2.542 -0.2127 0.0843 -1.1588 1110TIP3 H164839 2.554 3.675 2.459 -0.7379 2.5610 -0.7399 1110TIP3 H264840 2.588 3.645 2.603 -0.0274 0.1036 -1.3805 1111TIP3 OH264841 8.202 11.487 0.239 0.3636 0.0583 -0.3586 1111TIP3 H164842 8.230 11.465 0.150 1.0422 -1.9889 0.2992 1111TIP3 H264843 8.135 11.422 0.260 1.4944 -0.6448 1.2407 1112TIP3 OH264844 3.705 1.002 7.662 -0.2236 0.2501 -0.0767 1112TIP3 H164845 3.752 1.085 7.653 -0.9426 0.5152 -1.8774 1112TIP3 H264846 3.765 0.945 7.710 0.9544 1.2882 -0.2595 1113TIP3 OH264847 11.787 1.340 11.046 -0.0693 0.4097 -0.7038 1113TIP3 H164848 11.715 1.365 0.035 -0.4444 -0.1859 -0.8970 1113TIP3 H264849 11.785 1.404 10.975 -2.3122 -1.2490 -2.2852 1114TIP3 OH264850 0.777 4.402 1.887 0.8564 -0.3743 -0.3351 1114TIP3 H164851 0.866 4.397 1.852 0.4050 -2.5917 -1.2760 1114TIP3 H264852 0.724 4.436 1.815 0.8479 0.6540 0.1292 1115TIP3 OH264853 7.235 8.838 1.650 -0.4236 -0.1215 0.1807 1115TIP3 H164854 7.232 8.772 1.720 -1.0012 -0.7311 -0.3962 1115TIP3 H264855 7.313 8.890 1.669 -0.9296 0.1540 1.6499 1116TIP3 OH264856 10.538 0.280 10.991 0.5429 -0.5702 -0.2613 1116TIP3 H164857 10.515 0.305 0.012 2.1848 -2.2906 0.7121 1116TIP3 H264858 10.518 0.357 10.938 0.7959 0.9720 1.7950 1117TIP3 OH264859 10.833 3.939 2.337 -0.6035 -0.4009 -0.1119 1117TIP3 H164860 10.841 3.893 2.254 -0.1182 -1.1404 0.3403 1117TIP3 H264861 10.741 3.926 2.363 -1.4315 1.7599 -1.6121 1118TIP3 OH264862 11.333 0.518 0.530 0.0445 -0.1217 -0.3983 1118TIP3 H164863 11.420 0.527 0.570 0.0209 0.3295 -0.4461 1118TIP3 H264864 11.342 0.562 0.445 -0.3905 0.4340 -0.1639 1119TIP3 OH264865 0.757 0.254 7.068 0.1238 -0.1176 -0.2528 1119TIP3 H164866 0.796 0.330 7.110 -0.1110 -0.8455 1.3485 1119TIP3 H264867 0.770 0.182 7.130 -0.9118 -1.0752 -1.0845 1120TIP3 OH264868 10.763 10.791 9.492 -0.0249 0.2403 -0.1887 1120TIP3 H164869 10.711 10.714 9.516 0.8739 0.1395 1.6668 1120TIP3 H264870 10.852 10.756 9.480 0.1880 0.8356 -0.3497 1121TIP3 OH264871 4.766 11.948 2.445 0.1823 0.3580 0.0132 1121TIP3 H164872 4.676 11.918 2.458 -0.5027 2.4721 0.5008 1121TIP3 H264873 4.813 11.871 2.413 -1.3220 -1.3351 1.6628 1122TIP3 OH264874 4.569 8.514 0.845 -0.5436 -0.0947 -0.2394 1122TIP3 H164875 4.631 8.570 0.893 -0.4972 2.2057 -2.7686 1122TIP3 H264876 4.491 8.569 0.834 -1.4654 -1.4544 -0.7207 1123TIP3 OH264877 0.351 8.560 2.628 -0.5119 0.2815 0.2445 1123TIP3 H164878 0.306 8.521 2.553 -0.1923 0.0572 0.1664 1123TIP3 H264879 0.281 8.595 2.683 -0.8211 -0.6353 0.4448 1124TIP3 OH264880 12.024 11.525 0.402 0.1900 0.2121 -0.0610 1124TIP3 H164881 12.040 11.479 0.320 -0.9920 -0.1931 -0.0828 1124TIP3 H264882 12.039 11.459 0.470 -1.6044 -0.2701 -0.0966 1125TIP3 OH264883 4.623 4.901 7.591 -0.5342 -0.3261 -0.0596 1125TIP3 H164884 4.657 4.812 7.586 -0.2830 -0.2951 0.8084 1125TIP3 H264885 4.528 4.890 7.601 -1.1379 -0.3794 -4.2040 1126TIP3 OH264886 3.430 7.570 9.228 0.7808 0.1620 -0.7095 1126TIP3 H164887 3.475 7.605 9.151 -0.2471 2.2027 -0.4542 1126TIP3 H264888 3.404 7.647 9.278 -3.3806 -0.7753 -1.0626 1127TIP3 OH264889 3.942 9.129 0.055 -0.0243 0.1193 -0.5603 1127TIP3 H164890 3.975 9.042 0.077 0.8367 0.8571 1.3149 1127TIP3 H264891 4.015 9.188 0.075 -0.4444 1.2647 -2.1828 1128TIP3 OH264892 1.450 8.566 10.349 -0.0331 -0.1165 -0.5567 1128TIP3 H164893 1.383 8.629 10.324 1.2641 1.0641 -1.2437 1128TIP3 H264894 1.501 8.552 10.269 3.0505 2.2514 0.7553 1129TIP3 OH264895 10.090 8.324 0.074 0.1422 0.0162 0.1247 1129TIP3 H164896 10.157 8.384 0.107 0.1633 0.4425 -0.6689 1129TIP3 H264897 10.133 8.238 0.073 0.8141 0.3593 -0.7756 1130TIP3 OH264898 3.442 0.630 0.946 -0.1626 0.1612 0.1996 1130TIP3 H164899 3.500 0.621 0.870 0.3594 -0.0631 0.6162 1130TIP3 H264900 3.410 0.541 0.961 0.9652 -0.1049 1.1853 1131TIP3 OH264901 2.733 0.198 3.057 -0.0915 0.0919 -0.0646 1131TIP3 H164902 2.654 0.186 3.004 0.6991 0.9471 -1.5161 1131TIP3 H264903 2.781 0.116 3.049 0.2645 0.3875 -1.1455 1132TIP3 OH264904 2.046 4.642 10.155 -0.4378 0.8743 0.1406 1132TIP3 H164905 2.093 4.724 10.169 -0.9778 0.9762 1.4061 1132TIP3 H264906 2.107 4.575 10.185 0.3099 0.7129 -1.5929 1133TIP3 OH264907 3.611 8.929 8.294 -0.2590 -0.0183 0.3548 1133TIP3 H164908 3.680 8.951 8.356 0.2058 -1.0573 0.2238 1133TIP3 H264909 3.530 8.933 8.346 -0.1147 1.1948 0.5067 1134TIP3 OH264910 11.914 9.662 2.179 0.6301 0.0228 0.4898 1134TIP3 H164911 11.860 9.679 2.256 2.2141 0.7229 1.4965 1134TIP3 H264912 11.985 9.726 2.185 1.4226 -0.6779 -0.9303 1135TIP3 OH264913 0.208 0.730 7.587 0.1861 -0.2819 0.3699 1135TIP3 H164914 0.117 0.750 7.609 -0.0552 -0.1230 -0.7302 1135TIP3 H264915 0.260 0.785 7.645 -0.4339 0.3117 0.3681 1136TIP3 OH264916 5.010 1.142 10.952 -0.1492 -0.1145 -0.2596 1136TIP3 H164917 5.036 1.207 10.888 -1.8334 0.7591 -0.1104 1136TIP3 H264918 4.914 1.144 10.951 -0.2258 -1.3604 0.9892 1137TIP3 OH264919 3.474 0.787 9.098 -0.7461 0.0347 -0.4374 1137TIP3 H164920 3.472 0.747 9.011 0.3089 -1.4369 0.1851 1137TIP3 H264921 3.458 0.715 9.159 0.1280 0.7302 0.6599 1138TIP3 OH264922 7.861 3.406 9.175 0.3677 -0.0188 -0.0771 1138TIP3 H164923 7.767 3.420 9.186 0.5103 -0.6470 2.7264 1138TIP3 H264924 7.895 3.491 9.147 -0.8496 0.6501 0.3929 1139TIP3 OH264925 0.847 5.088 6.802 -0.0629 0.3673 -0.4644 1139TIP3 H164926 0.859 5.040 6.884 0.7469 2.0337 0.4416 1139TIP3 H264927 0.780 5.039 6.754 -0.9670 -0.3354 1.4464 1140TIP3 OH264928 5.585 7.844 1.936 -0.0463 0.5111 -0.0239 1140TIP3 H164929 5.666 7.794 1.948 -0.1781 0.6833 1.9115 1140TIP3 H264930 5.516 7.778 1.930 0.0958 0.3953 -0.3814 1141TIP3 OH264931 6.545 9.538 8.151 -0.1519 0.3013 0.4199 1141TIP3 H164932 6.495 9.508 8.226 0.0591 -0.6819 0.1767 1141TIP3 H264933 6.556 9.632 8.166 -1.3885 0.3958 0.8667 1142TIP3 OH264934 6.694 4.306 8.136 0.0682 -0.5381 -0.0914 1142TIP3 H164935 6.695 4.393 8.096 1.1321 -0.0378 0.9399 1142TIP3 H264936 6.770 4.262 8.098 0.2782 -0.5464 0.3279 1143TIP3 OH264937 4.365 10.884 10.576 -0.1989 -0.7723 0.6473 1143TIP3 H164938 4.390 10.975 10.561 -1.1028 -0.5808 0.2453 1143TIP3 H264939 4.409 10.861 10.658 1.5052 -0.5643 -0.1705 1144TIP3 OH264940 3.210 0.812 9.231 -0.4731 0.3359 -0.1670 1144TIP3 H164941 3.243 0.781 9.147 2.6753 -2.2039 1.7789 1144TIP3 H264942 3.134 0.756 9.249 -0.9830 0.7005 -1.1451 1145TIP3 OH264943 11.857 3.418 10.230 -0.0274 -0.6642 0.0626 1145TIP3 H164944 11.948 3.445 10.217 -0.3185 0.7695 0.8014 1145TIP3 H264945 11.810 3.500 10.244 -1.4572 -1.3821 -0.3715 1146TIP3 OH264946 2.476 7.351 1.336 -0.1753 -0.6684 0.2941 1146TIP3 H164947 2.447 7.436 1.302 0.4289 -0.6588 -0.2214 1146TIP3 H264948 2.538 7.319 1.271 0.0939 -1.2110 0.8032 1147TIP3 OH264949 3.818 0.278 1.787 0.3750 -0.2790 -0.0746 1147TIP3 H164950 3.815 0.373 1.777 -0.9398 -0.0326 2.1292 1147TIP3 H264951 3.756 0.246 1.721 0.0218 0.4697 -0.1209 1148TIP3 OH264952 12.150 0.300 9.709 -0.5501 0.3700 -0.4477 1148TIP3 H164953 0.030 0.276 9.788 -2.3665 -0.6440 0.4157 1148TIP3 H264954 0.026 0.378 9.676 0.3164 0.7493 1.5114 1149TIP3 OH264955 7.545 11.186 8.567 -0.6176 -0.4678 -0.0372 1149TIP3 H164956 7.504 11.244 8.503 0.5489 -0.1149 -0.4798 1149TIP3 H264957 7.597 11.244 8.622 -2.5893 -0.5757 2.1039 1150TIP3 OH264958 10.151 0.443 3.585 -0.5662 0.1030 -0.5537 1150TIP3 H164959 10.228 0.387 3.582 -0.0304 0.8407 -0.8334 1150TIP3 H264960 10.140 0.464 3.678 0.8908 1.7710 -0.7270 1151TIP3 OH264961 6.521 6.329 2.464 -0.8398 0.2053 -0.4461 1151TIP3 H164962 6.497 6.339 2.372 2.0702 1.0487 -1.2417 1151TIP3 H264963 6.566 6.411 2.486 0.9344 -1.0219 0.8495 1152TIP3 OH264964 1.275 10.495 9.459 0.4663 -0.0065 0.0849 1152TIP3 H164965 1.190 10.486 9.417 0.6656 -1.2880 -0.0697 1152TIP3 H264966 1.270 10.578 9.506 -0.4351 0.5208 -0.9047 1153TIP3 OH264967 6.244 0.901 3.088 0.0842 -0.2455 0.1417 1153TIP3 H164968 6.191 0.852 3.025 -1.3492 0.7644 0.4943 1153TIP3 H264969 6.223 0.862 3.173 1.5654 -1.2246 0.0794 1154TIP3 OH264970 2.782 5.991 10.049 0.3970 0.1485 -0.6232 1154TIP3 H164971 2.735 5.965 10.129 -1.8243 1.3239 -1.4605 1154TIP3 H264972 2.797 5.909 10.002 -1.9938 -0.2111 -0.8872 1155TIP3 OH264973 11.791 3.900 10.280 0.7707 -0.1125 -0.2114 1155TIP3 H164974 11.722 3.903 10.347 1.1200 -3.3563 0.4987 1155TIP3 H264975 11.862 3.953 10.316 -0.6347 1.7848 -0.1082 1156TIP3 OH264976 7.253 1.708 1.968 0.0745 -0.5762 -0.4723 1156TIP3 H164977 7.204 1.781 2.006 -2.6759 -0.7986 -3.1934 1156TIP3 H264978 7.240 1.635 2.030 -1.4013 -0.0760 -0.1549 1157TIP3 OH264979 2.568 6.866 0.012 -0.6998 0.1083 0.2051 1157TIP3 H164980 2.570 6.897 10.989 -0.3976 -0.6601 -0.0562 1157TIP3 H264981 2.507 6.793 0.011 -0.3669 -0.1760 0.5304 1158TIP3 OH264982 5.122 8.360 0.271 -0.0225 0.4316 -0.2964 1158TIP3 H164983 5.206 8.338 0.312 -2.2553 -1.9024 3.6885 1158TIP3 H264984 5.095 8.441 0.314 -0.8866 -0.2591 0.5386 1159TIP3 OH264985 2.151 0.940 10.320 0.0765 0.1314 0.1312 1159TIP3 H164986 2.081 1.005 10.313 -0.1929 -0.1663 0.0058 1159TIP3 H264987 2.217 0.969 10.258 0.0336 0.3771 0.1985 1160TIP3 OH264988 4.028 6.047 10.483 -0.0887 -0.0740 0.5238 1160TIP3 H164989 4.105 5.997 10.457 -2.4621 -2.8133 -1.8878 1160TIP3 H264990 3.978 5.988 10.540 -1.8602 0.3456 -0.5050 1161TIP3 OH264991 4.156 10.402 8.752 0.0429 0.1354 -0.6857 1161TIP3 H164992 4.067 10.424 8.723 0.2577 2.7923 0.3378 1161TIP3 H264993 4.211 10.423 8.676 -0.0063 0.7813 -0.5515 1162TIP3 OH264994 9.484 6.955 1.732 0.7687 0.1536 -0.2515 1162TIP3 H164995 9.556 6.894 1.718 -1.3791 -2.3811 -0.9395 1162TIP3 H264996 9.526 7.033 1.768 3.8116 -1.2372 -0.4835 1163TIP3 OH264997 12.096 10.145 9.425 -0.3871 -0.1309 -0.2692 1163TIP3 H164998 12.100 10.230 9.381 1.6017 0.1398 0.3042 1163TIP3 H264999 12.025 10.099 9.381 1.3325 0.1685 -3.7136 1164TIP3 OH265000 11.882 7.127 9.576 -0.6925 -0.1240 0.6875 1164TIP3 H165001 11.823 7.155 9.506 -0.0187 0.4402 0.3332 1164TIP3 H265002 11.950 7.076 9.533 0.3695 1.1831 0.7281 1165TIP3 OH265003 11.771 4.102 2.425 -0.1309 -0.6456 0.0658 1165TIP3 H165004 11.695 4.104 2.483 -0.9855 -1.1558 -1.0040 1165TIP3 H265005 11.739 4.060 2.345 1.1339 -0.3630 -0.6112 1166TIP3 OH265006 10.904 4.726 9.256 -0.1347 -0.1672 0.2975 1166TIP3 H165007 10.898 4.666 9.331 -0.8420 -1.0799 -0.4703 1166TIP3 H265008 10.998 4.737 9.242 0.0888 -3.0473 -1.0484 1167TIP3 OH265009 7.198 5.466 8.492 -0.2128 0.5845 0.4152 1167TIP3 H165010 7.289 5.457 8.519 0.1056 -0.6141 -0.9381 1167TIP3 H265011 7.163 5.534 8.549 0.7457 -0.8777 2.9155 1168TIP3 OH265012 0.435 7.130 3.095 0.4790 0.0126 0.3906 1168TIP3 H165013 0.340 7.133 3.080 0.3880 1.3901 1.1255 1168TIP3 H265014 0.472 7.172 3.017 0.4703 -0.2075 0.2667 1169TIP3 OH265015 8.431 4.426 0.469 0.6013 -0.1155 0.3636 1169TIP3 H165016 8.499 4.467 0.417 0.4475 1.4461 1.3337 1169TIP3 H265017 8.472 4.347 0.505 1.3388 -0.1091 -0.4445 1170TIP3 OH265018 10.698 3.348 10.242 0.3036 0.4543 0.1260 1170TIP3 H165019 10.620 3.402 10.233 -0.9068 -0.8139 2.2144 1170TIP3 H265020 10.729 3.363 10.331 1.9787 0.2907 -0.3791 1171TIP3 OH265021 3.070 1.938 0.296 -0.0757 0.0181 -0.1836 1171TIP3 H165022 3.137 1.916 0.232 -0.8711 0.3892 -1.1541 1171TIP3 H265023 2.988 1.934 0.248 -0.6014 1.2835 0.5721 1172TIP3 OH265024 9.860 1.457 8.038 0.0159 0.3510 -0.3028 1172TIP3 H165025 9.837 1.470 7.946 0.3223 0.2935 -0.3886 1172TIP3 H265026 9.808 1.381 8.065 1.2350 -0.7451 -0.9232 1173TIP3 OH265027 4.030 10.483 9.658 0.5777 -0.1626 0.5185 1173TIP3 H165028 4.099 10.416 9.658 0.8026 0.0559 1.4641 1173TIP3 H265029 3.984 10.470 9.575 0.6218 -1.4927 0.6832 1174TIP3 OH265030 11.551 3.091 0.087 0.1723 -0.0899 0.4168 1174TIP3 H165031 11.604 3.011 0.082 0.2747 0.0010 0.0417 1174TIP3 H265032 11.585 3.138 0.163 -1.2294 -1.3705 1.9309 1175TIP3 OH265033 7.390 9.190 8.068 -0.4382 -0.1666 -0.3913 1175TIP3 H165034 7.301 9.222 8.074 -0.4669 -0.3605 0.3715 1175TIP3 H265035 7.440 9.245 8.128 -0.2131 -0.6035 -0.1681 1176TIP3 OH265036 0.269 11.282 2.899 0.0253 -0.5823 0.2898 1176TIP3 H165037 0.175 11.290 2.884 0.2748 0.2028 -1.0632 1176TIP3 H265038 0.291 11.193 2.870 0.1119 0.1482 -2.1988 1177TIP3 OH265039 8.189 0.749 2.927 0.2977 0.8386 0.5966 1177TIP3 H165040 8.145 0.664 2.923 -0.0151 1.0250 -0.4353 1177TIP3 H265041 8.208 0.762 3.019 -0.8781 0.2583 0.9477 1178TIP3 OH265042 11.007 7.899 10.949 0.3135 0.1975 -0.7111 1178TIP3 H165043 10.959 7.836 11.003 0.6138 -0.3511 -1.0784 1178TIP3 H265044 10.993 7.868 10.859 -0.5675 1.3597 -0.9981 1179TIP3 OH265045 11.699 3.629 0.230 0.6292 0.1007 0.0009 1179TIP3 H165046 11.731 3.558 0.175 -0.0044 -0.9600 0.9604 1179TIP3 H265047 11.685 3.702 0.170 1.2729 -0.5933 -1.0035 1180TIP3 OH265048 5.475 10.915 2.026 -0.3081 0.6590 -0.0091 1180TIP3 H165049 5.386 10.880 2.027 0.0302 -0.2462 -0.5317 1180TIP3 H265050 5.464 11.009 2.010 -1.1550 0.4814 -0.5276 1181TIP3 OH265051 5.516 8.769 10.896 0.6035 -0.3125 -0.3964 1181TIP3 H165052 5.426 8.762 10.862 1.0953 -1.5886 -1.5037 1181TIP3 H265053 5.550 8.849 10.855 0.1569 -0.1127 -0.3945 1182TIP3 OH265054 3.608 6.537 0.304 -0.7935 -0.1664 -0.7279 1182TIP3 H165055 3.661 6.557 0.381 -0.0477 -0.2911 -1.1986 1182TIP3 H265056 3.597 6.621 0.259 -2.9282 0.3036 0.5274 1183TIP3 OH265057 0.131 5.052 6.873 -0.0300 0.1353 -0.5987 1183TIP3 H165058 0.179 5.053 6.790 1.2559 -1.2281 0.0884 1183TIP3 H265059 0.181 4.992 6.928 -1.3296 0.3890 0.8924 1184TIP3 OH265060 8.361 4.923 8.821 0.2339 -0.0162 -0.1387 1184TIP3 H165061 8.452 4.917 8.849 1.0999 4.7562 -1.1366 1184TIP3 H265062 8.360 4.882 8.735 1.9442 1.4552 -0.9135 1185TIP3 OH265063 6.018 2.341 9.346 -0.6746 0.5467 -0.7568 1185TIP3 H165064 6.069 2.418 9.372 -0.8797 0.7864 -1.0577 1185TIP3 H265065 6.047 2.322 9.257 -1.3063 0.8478 -1.0313 1186TIP3 OH265066 4.221 3.237 1.098 -0.0798 -0.3840 -0.1424 1186TIP3 H165067 4.307 3.217 1.061 -0.2550 -0.8614 -0.2952 1186TIP3 H265068 4.200 3.324 1.065 0.9268 0.3081 0.9494 1187TIP3 OH265069 2.503 6.838 9.398 0.0810 -0.0484 0.7365 1187TIP3 H165070 2.450 6.877 9.467 0.1850 -0.1189 0.8571 1187TIP3 H265071 2.582 6.891 9.396 -0.5516 0.9049 -0.3539 1188TIP3 OH265072 8.805 2.645 1.468 0.3361 0.0327 -0.7860 1188TIP3 H165073 8.791 2.611 1.379 2.0413 1.9307 -1.8723 1188TIP3 H265074 8.883 2.599 1.499 0.7266 0.5970 -0.9393 1189TIP3 OH265075 9.885 1.162 1.490 -0.6498 0.0387 0.3612 1189TIP3 H165076 9.832 1.154 1.411 0.5451 0.1267 -0.4826 1189TIP3 H265077 9.851 1.095 1.549 -0.4377 -1.2421 -0.9113 1190TIP3 OH265078 5.933 5.143 2.563 0.4265 0.6511 -0.0834 1190TIP3 H165079 5.985 5.203 2.616 1.1103 -0.5415 0.6518 1190TIP3 H265080 5.979 5.138 2.479 0.5707 0.8738 -0.0172 1191TIP3 OH265081 8.100 4.765 8.211 0.3208 -0.0251 -0.2212 1191TIP3 H165082 8.013 4.779 8.174 -0.0912 -0.4614 0.5546 1191TIP3 H265083 8.161 4.781 8.138 -0.2618 2.5408 -0.2197 1192TIP3 OH265084 0.859 5.693 9.857 0.6713 -0.2031 0.0597 1192TIP3 H165085 0.924 5.650 9.802 1.3026 1.0348 -0.2011 1192TIP3 H265086 0.819 5.622 9.907 -0.0845 -1.4229 -2.1297 1193TIP3 OH265087 7.440 3.688 9.229 -0.5666 0.2253 -0.3243 1193TIP3 H165088 7.495 3.629 9.280 0.0334 1.6066 0.7025 1193TIP3 H265089 7.415 3.638 9.152 1.7182 -0.6399 -0.5779 1194TIP3 OH265090 0.370 5.932 2.159 -0.1021 0.6721 -0.5147 1194TIP3 H165091 0.323 6.011 2.184 0.7842 0.9266 0.4136 1194TIP3 H265092 0.326 5.861 2.205 1.5226 1.1377 1.9185 1195TIP3 OH265093 1.262 7.735 8.200 0.6430 0.2393 -0.2500 1195TIP3 H165094 1.177 7.705 8.167 1.2585 -1.7675 -0.1385 1195TIP3 H265095 1.317 7.741 8.121 1.1589 -1.2312 -0.0299 1196TIP3 OH265096 4.534 6.976 11.001 -0.2531 -0.0292 -0.0511 1196TIP3 H165097 4.598 6.905 11.001 0.3096 0.4450 1.3771 1196TIP3 H265098 4.456 6.939 10.958 0.5091 -1.0350 -0.5871 1197TIP3 OH265099 3.418 9.537 1.984 0.3286 0.6444 0.6173 1197TIP3 H165100 3.420 9.572 1.895 -1.3489 -1.6607 -0.4441 1197TIP3 H265101 3.482 9.466 1.983 -0.8092 -0.4081 0.7342 1198TIP3 OH265102 3.678 2.841 1.326 0.3253 0.2398 0.0390 1198TIP3 H165103 3.629 2.915 1.289 0.0587 0.8212 1.5004 1198TIP3 H265104 3.763 2.879 1.349 -0.8904 1.0647 3.8945 1199TIP3 OH265105 4.838 9.615 2.179 0.5499 -0.2450 -0.1743 1199TIP3 H165106 4.892 9.648 2.251 -1.0464 -0.5357 1.2107 1199TIP3 H265107 4.878 9.652 2.100 1.5072 1.2628 0.9633 1200TIP3 OH265108 9.317 2.754 9.446 0.3280 0.0648 0.3118 1200TIP3 H165109 9.366 2.816 9.392 -0.9955 0.3801 -0.5614 1200TIP3 H265110 9.384 2.695 9.481 1.3066 0.3741 -0.9773 1201TIP3 OH265111 9.834 11.448 3.916 -0.5264 0.4889 -0.2744 1201TIP3 H165112 9.816 11.399 3.996 -1.3674 0.8538 -0.2327 1201TIP3 H265113 9.800 11.391 3.846 0.6170 -0.0378 -0.4223 1202TIP3 OH265114 5.747 0.176 8.605 0.4930 0.4878 0.4109 1202TIP3 H165115 5.738 0.267 8.575 1.4196 0.4707 0.0444 1202TIP3 H265116 5.835 0.173 8.643 1.7422 -1.0104 -2.3348 1203TIP3 OH265117 1.675 9.818 6.873 -0.3867 0.3307 -0.1811 1203TIP3 H165118 1.628 9.754 6.927 0.1390 0.1444 0.0667 1203TIP3 H265119 1.664 9.901 6.920 0.7595 0.0229 0.6677 1204TIP3 OH265120 12.110 0.120 10.713 -0.2016 -0.3878 -0.5665 1204TIP3 H165121 12.104 0.204 10.758 -0.1353 -0.2949 -0.7318 1204TIP3 H265122 0.035 0.108 10.697 0.0418 -1.4864 1.3338 1205TIP3 OH265123 10.285 11.586 2.463 0.2330 0.2908 -0.2423 1205TIP3 H165124 10.301 11.545 2.548 2.7174 1.5090 -0.0271 1205TIP3 H265125 10.193 11.569 2.445 -0.2087 -0.5591 2.3840 1206TIP3 OH265126 4.222 10.876 0.912 0.2574 0.2933 -0.4137 1206TIP3 H165127 4.298 10.819 0.902 0.6097 0.7335 -0.2898 1206TIP3 H265128 4.153 10.818 0.943 0.5881 -0.0824 -0.3685 1207TIP3 OH265129 4.069 11.308 8.464 0.8307 0.2205 -0.3404 1207TIP3 H165130 4.055 11.332 8.372 -1.2847 -0.0892 -0.1319 1207TIP3 H265131 4.082 11.213 8.462 -1.9750 -0.2408 -0.1167 1208TIP3 OH265132 7.670 10.709 2.592 -1.0381 0.7625 0.1683 1208TIP3 H165133 7.743 10.715 2.530 0.2003 -0.2310 1.4481 1208TIP3 H265134 7.647 10.616 2.594 -3.4987 1.2581 -1.4087 1209TIP3 OH265135 10.552 1.973 7.875 0.7562 -0.5408 0.4767 1209TIP3 H165136 10.588 1.972 7.963 0.9943 -0.2761 0.3833 1209TIP3 H265137 10.457 1.977 7.888 0.8236 0.4639 0.7239 1210TIP3 OH265138 8.251 6.018 0.069 -0.4359 -0.3409 0.0826 1210TIP3 H165139 8.339 6.055 0.071 -0.7096 0.2851 0.6047 1210TIP3 H265140 8.253 5.957 11.062 0.8256 -1.3239 0.8686 1211TIP3 OH265141 10.085 8.413 0.576 0.1581 0.0593 -0.3493 1211TIP3 H165142 10.120 8.377 0.658 0.2880 2.1668 0.5690 1211TIP3 H265143 10.142 8.487 0.555 -1.9754 1.8193 -0.3414 1212TIP3 OH265144 5.251 3.011 1.149 0.1938 -0.5464 0.3783 1212TIP3 H165145 5.243 3.070 1.224 -0.0712 -0.6756 0.4546 1212TIP3 H265146 5.205 2.931 1.176 -0.2156 -0.4630 -0.0531 1213TIP3 OH265147 1.714 6.836 7.816 0.0397 -0.0502 -0.5857 1213TIP3 H165148 1.782 6.786 7.770 1.4815 0.4546 0.8934 1213TIP3 H265149 1.660 6.770 7.860 0.4072 -0.4051 -0.6654 1214TIP3 OH265150 6.222 9.820 0.387 0.5925 0.6355 0.1550 1214TIP3 H165151 6.155 9.785 0.446 -1.5107 2.2479 -1.1453 1214TIP3 H265152 6.272 9.881 0.441 -2.0937 3.0582 0.1597 1215TIP3 OH265153 10.586 8.464 0.858 -0.1911 0.2849 0.2846 1215TIP3 H165154 10.541 8.387 0.891 -0.3922 0.2960 0.0392 1215TIP3 H265155 10.661 8.475 0.916 -1.0567 0.8695 1.3203 1216TIP3 OH265156 8.824 3.104 9.964 -0.2800 -0.1228 -0.2235 1216TIP3 H165157 8.780 3.148 9.891 -1.9123 0.0737 0.8367 1216TIP3 H265158 8.780 3.020 9.972 0.6422 -0.6173 -0.1414 1217TIP3 OH265159 7.278 4.456 8.997 0.2271 -0.1489 0.5114 1217TIP3 H165160 7.211 4.511 9.039 -0.5388 -0.0948 -0.7299 1217TIP3 H265161 7.228 4.382 8.961 1.0945 -1.0775 1.1644 1218TIP3 OH265162 4.510 6.562 8.461 -0.5129 0.5570 0.3965 1218TIP3 H165163 4.490 6.614 8.383 1.4788 1.6891 0.5865 1218TIP3 H265164 4.430 6.510 8.476 -2.0162 2.4054 -0.7143 1219TIP3 OH265165 4.174 3.715 1.383 0.1865 0.1181 -0.7977 1219TIP3 H165166 4.218 3.794 1.415 -0.2147 -0.8309 2.4322 1219TIP3 H265167 4.217 3.644 1.431 -1.1636 -1.3781 -1.7390 1220TIP3 OH265168 11.404 3.204 2.363 0.5811 -0.2783 -0.6025 1220TIP3 H165169 11.416 3.147 2.438 0.5397 0.4613 -0.0225 1220TIP3 H265170 11.489 3.206 2.320 0.5796 -0.7759 -0.6357 1221TIP3 OH265171 0.449 2.429 1.720 0.0375 -0.7343 -0.6620 1221TIP3 H165172 0.471 2.521 1.737 -1.8555 0.0421 -2.1351 1221TIP3 H265173 0.365 2.416 1.763 0.3151 -1.8367 -0.4175 1222TIP3 OH265174 9.246 10.034 1.723 0.0910 0.0660 -0.2121 1222TIP3 H165175 9.189 10.111 1.728 1.7628 1.6198 -2.5326 1222TIP3 H265176 9.334 10.070 1.729 0.9080 -1.7457 -0.8199 1223TIP3 OH265177 8.921 3.688 7.649 -0.3632 0.1812 -0.1682 1223TIP3 H165178 8.947 3.648 7.566 -0.7388 -2.4688 0.8697 1223TIP3 H265179 8.904 3.613 7.707 0.5612 1.9049 2.5266 1224TIP3 OH265180 7.930 9.148 0.609 -0.6271 -0.1002 0.4745 1224TIP3 H165181 7.979 9.220 0.650 -1.2878 -0.9787 2.9801 1224TIP3 H265182 7.993 9.107 0.550 0.4359 1.1682 0.6797 1225TIP3 OH265183 8.479 0.031 0.136 0.2129 0.7332 -0.2106 1225TIP3 H165184 8.563 12.164 0.163 -0.4633 -1.3313 -0.6316 1225TIP3 H265185 8.497 0.123 0.114 2.9003 -0.2146 -2.6248 1226TIP3 OH265186 1.306 3.929 2.391 0.3384 0.4450 -0.0928 1226TIP3 H165187 1.217 3.943 2.425 0.3558 -0.9723 0.6258 1226TIP3 H265188 1.306 3.838 2.363 1.1264 0.8713 -1.5474 1227TIP3 OH265189 7.740 11.565 2.648 0.1434 0.9885 0.3800 1227TIP3 H165190 7.739 11.579 2.553 0.5940 1.7965 0.4879 1227TIP3 H265191 7.680 11.492 2.662 1.2605 -0.1982 -0.7033 1228TIP3 OH265192 4.582 11.197 9.293 -0.3744 -0.2351 0.0908 1228TIP3 H165193 4.619 11.211 9.206 -1.6314 -1.3698 -0.6606 1228TIP3 H265194 4.606 11.107 9.316 -0.4016 -0.0828 0.7474 1229TIP3 OH265195 10.590 7.209 3.912 0.0526 0.5823 -0.6199 1229TIP3 H165196 10.549 7.248 3.989 -0.2053 1.0200 -0.9761 1229TIP3 H265197 10.526 7.145 3.880 0.4295 -0.0762 -0.1031 1230TIP3 OH265198 4.643 11.703 3.291 -0.2412 -0.3063 0.8998 1230TIP3 H165199 4.553 11.700 3.323 -0.2934 0.9234 0.8852 1230TIP3 H265200 4.668 11.795 3.295 -0.1269 -0.0978 -2.3101 1231TIP3 OH265201 3.720 2.264 0.871 -0.3479 0.8467 -0.5520 1231TIP3 H165202 3.721 2.302 0.784 0.1243 -0.7507 -1.2883 1231TIP3 H265203 3.641 2.210 0.874 -0.7881 1.5045 0.3118 1232TIP3 OH265204 8.248 10.544 8.339 0.3162 -0.1560 0.5015 1232TIP3 H165205 8.320 10.592 8.381 -0.6015 0.9938 0.8015 1232TIP3 H265206 8.183 10.611 8.319 -1.8252 -1.4915 2.5534 1233TIP3 OH265207 10.682 11.392 0.008 0.0434 -0.3678 -0.1678 1233TIP3 H165208 10.764 11.395 11.026 1.2205 -2.8122 1.4571 1233TIP3 H265209 10.708 11.402 0.099 -1.5035 -0.9191 0.3704 1234TIP3 OH265210 11.054 6.887 0.111 -0.1483 -0.4125 0.3912 1234TIP3 H165211 10.967 6.900 0.073 -0.2193 1.1221 0.9980 1234TIP3 H265212 11.110 6.864 0.037 -0.9515 -0.8182 -0.0928 1235TIP3 OH265213 10.302 4.173 2.105 -0.2022 0.1822 0.3080 1235TIP3 H165214 10.318 4.187 2.011 1.3062 -0.3412 0.4565 1235TIP3 H265215 10.208 4.185 2.115 -0.3736 0.3983 -1.2516 1236TIP3 OH265216 10.966 2.197 10.625 0.0632 -0.4701 0.3641 1236TIP3 H165217 11.052 2.183 10.666 0.0449 -0.3762 0.4348 1236TIP3 H265218 10.907 2.213 10.698 0.1313 0.2289 0.2698 1237TIP3 OH265219 10.510 4.618 8.851 -0.5083 0.6183 -0.0926 1237TIP3 H165220 10.512 4.522 8.846 -1.9762 0.5150 0.7483 1237TIP3 H265221 10.570 4.640 8.922 0.1354 0.3651 -0.5457 1238TIP3 OH265222 7.066 1.224 0.059 -0.0445 0.1337 0.6873 1238TIP3 H165223 7.075 1.129 0.070 0.2402 0.2347 1.4284 1238TIP3 H265224 7.054 1.237 11.033 -1.8102 -0.7808 0.7413 1239TIP3 OH265225 0.185 12.022 2.584 0.4522 0.0685 0.1723 1239TIP3 H165226 0.239 12.004 2.507 -0.7131 0.3293 -0.7293 1239TIP3 H265227 0.146 11.937 2.606 -0.7355 0.3555 -0.7327 1240TIP3 OH265228 2.542 1.620 1.457 0.1877 -0.0595 -0.0764 1240TIP3 H165229 2.612 1.666 1.504 1.3126 -1.3026 -0.4630 1240TIP3 H265230 2.462 1.648 1.500 1.0309 0.3111 1.3353 1241TIP3 OH265231 9.201 9.980 2.656 -0.1146 0.0039 0.4161 1241TIP3 H165232 9.150 10.052 2.694 -1.5714 -0.5456 -0.3966 1241TIP3 H265233 9.138 9.934 2.600 0.9622 -1.5043 0.3995 1242TIP3 OH265234 2.393 9.448 7.746 -0.2645 -0.3086 0.4508 1242TIP3 H165235 2.356 9.415 7.664 -1.2193 2.5322 -0.3477 1242TIP3 H265236 2.480 9.407 7.751 -0.2804 -0.7420 -1.8545 1243TIP3 OH265237 3.431 8.540 9.182 -0.0581 0.0188 0.3440 1243TIP3 H165238 3.373 8.557 9.256 -0.2429 0.3831 0.1159 1243TIP3 H265239 3.519 8.554 9.218 -0.0509 -1.4075 0.9251 1244TIP3 OH265240 5.801 9.225 1.328 0.3560 0.1857 0.5709 1244TIP3 H165241 5.858 9.280 1.382 -0.0625 1.6961 -0.4561 1244TIP3 H265242 5.815 9.257 1.238 -2.3421 0.8822 0.3040 1245TIP3 OH265243 9.249 1.989 0.784 0.1079 -0.0939 0.0858 1245TIP3 H165244 9.214 2.007 0.872 -2.8766 2.1026 -1.3778 1245TIP3 H265245 9.227 1.897 0.768 0.2071 -0.3686 1.3936 1246TIP3 OH265246 8.675 11.791 3.852 0.6683 0.0400 -0.2810 1246TIP3 H165247 8.759 11.761 3.817 0.2087 1.4669 -2.8532 1246TIP3 H265248 8.614 11.787 3.778 -0.8265 1.6958 0.7448 1247TIP3 OH265249 6.653 4.233 3.192 -0.1335 -0.5314 0.9850 1247TIP3 H165250 6.601 4.309 3.166 0.8486 -0.0205 0.4685 1247TIP3 H265251 6.603 4.193 3.264 -1.6813 -0.5742 -0.0698 1248TIP3 OH265252 7.394 5.973 0.681 0.8345 0.4342 -0.0969 1248TIP3 H165253 7.353 5.919 0.749 1.4247 -0.6879 -0.6090 1248TIP3 H265254 7.480 5.933 0.668 1.2011 1.3868 -0.6388 1249TIP3 OH265255 7.383 5.769 11.009 -0.2807 0.0020 0.0569 1249TIP3 H165256 7.451 5.770 10.942 -0.7994 -1.1215 -0.5053 1249TIP3 H265257 7.391 5.683 11.049 -1.2889 -0.0887 0.0740 1250TIP3 OH265258 7.747 3.855 9.250 0.0337 0.0890 0.0613 1250TIP3 H165259 7.828 3.878 9.205 0.2405 1.7618 1.1972 1250TIP3 H265260 7.762 3.767 9.283 1.2276 0.2139 -0.1092 1251TIP3 OH265261 11.307 2.986 2.044 0.0413 0.8217 0.3626 1251TIP3 H165262 11.303 2.970 2.138 -2.6554 1.9651 0.5376 1251TIP3 H265263 11.231 2.940 2.008 -0.4848 2.5167 -0.8457 1252TIP3 OH265264 0.894 5.266 7.260 0.1353 0.0310 0.1693 1252TIP3 H165265 0.850 5.188 7.225 2.2473 -1.8757 1.5023 1252TIP3 H265266 0.954 5.293 7.191 0.6213 -0.5860 0.3444 1253TIP3 OH265267 3.517 11.288 9.724 0.9159 0.0878 0.3121 1253TIP3 H165268 3.568 11.353 9.677 -0.0883 0.8119 0.1879 1253TIP3 H265269 3.506 11.216 9.662 0.3561 0.6612 -0.2755 1254TIP3 OH265270 8.834 6.531 9.477 0.0949 0.3983 -0.2887 1254TIP3 H165271 8.897 6.581 9.425 0.4131 1.5430 1.1543 1254TIP3 H265272 8.749 6.567 9.452 0.2704 1.1739 0.2056 1255TIP3 OH265273 4.479 5.502 8.793 -0.3321 0.3371 0.3523 1255TIP3 H165274 4.564 5.486 8.834 -0.0408 0.7271 -0.0849 1255TIP3 H265275 4.415 5.474 8.858 0.1123 1.2078 1.1821 1256TIP3 OH265276 9.353 8.721 0.852 0.3819 -0.0891 0.0634 1256TIP3 H165277 9.430 8.771 0.824 1.1550 -1.2524 0.0148 1256TIP3 H265278 9.357 8.640 0.801 -1.5031 0.2685 -0.7456 1257TIP3 OH265279 6.354 6.330 2.823 -0.1853 -0.2978 -0.3122 1257TIP3 H165280 6.339 6.409 2.771 0.2544 -0.1122 -0.1671 1257TIP3 H265281 6.447 6.312 2.810 -0.2470 -0.6882 -0.1983 1258TIP3 OH265282 3.106 5.209 1.428 0.2407 0.2277 0.1931 1258TIP3 H165283 3.041 5.239 1.365 2.2409 -0.6298 -2.4859 1258TIP3 H265284 3.098 5.269 1.502 -3.1613 0.4525 -0.2132 1259TIP3 OH265285 0.921 9.110 8.250 0.0933 -0.2738 0.0076 1259TIP3 H165286 0.952 9.036 8.197 0.8010 1.0801 -1.5838 1259TIP3 H265287 0.972 9.104 8.331 0.5668 -1.1978 -0.3378 1260TIP3 OH265288 0.417 4.782 0.253 -0.0497 -0.6780 -0.0883 1260TIP3 H165289 0.324 4.758 0.253 -0.0100 -0.8309 -0.2555 1260TIP3 H265290 0.417 4.877 0.265 -0.2353 -0.6596 -0.2226 1261TIP3 OH265291 10.090 0.477 0.626 -0.3110 0.5564 -0.0133 1261TIP3 H165292 10.127 0.393 0.596 -1.5173 -0.0843 0.2283 1261TIP3 H265293 9.999 0.456 0.647 -0.5398 1.8750 0.3483 1262TIP3 OH265294 11.866 10.440 8.339 -0.9181 -0.0159 0.5591 1262TIP3 H165295 11.958 10.465 8.345 -0.7694 0.1888 -1.7457 1262TIP3 H265296 11.818 10.523 8.350 -0.6896 0.3207 -0.8223 1263TIP3 OH265297 10.713 5.644 7.550 0.0491 0.1474 -0.0971 1263TIP3 H165298 10.648 5.574 7.539 0.0732 0.2148 -0.7067 1263TIP3 H265299 10.742 5.635 7.640 0.4471 -0.9883 -0.3187 1264TIP3 OH265300 2.033 1.025 4.069 -0.5949 -0.3691 -0.3355 1264TIP3 H165301 2.079 1.033 4.153 1.5090 -0.5106 -1.4122 1264TIP3 H265302 1.952 0.978 4.091 -0.1263 -0.3693 1.6075 1265TIP3 OH265303 3.825 5.209 8.857 0.5814 -0.4728 -0.3010 1265TIP3 H165304 3.842 5.135 8.916 -0.5137 -0.4904 0.0200 1265TIP3 H265305 3.766 5.173 8.791 -2.2181 0.7050 1.3777 1266TIP3 OH265306 9.256 9.259 0.464 -0.1366 -0.0156 0.0524 1266TIP3 H165307 9.323 9.209 0.418 -0.1373 -0.7775 0.8522 1266TIP3 H265308 9.245 9.338 0.411 -0.8198 -1.2692 -1.7643 1267TIP3 OH265309 5.627 1.073 0.284 0.1985 -0.2488 -0.0494 1267TIP3 H165310 5.647 1.054 0.376 0.2309 0.5709 0.1233 1267TIP3 H265311 5.599 1.165 0.285 1.4131 0.1470 -1.0471 1268TIP3 OH265312 6.172 7.908 1.847 0.1189 -0.5468 0.5372 1268TIP3 H165313 6.125 7.893 1.766 -0.8454 2.6906 0.3452 1268TIP3 H265314 6.104 7.913 1.914 0.7182 -1.1767 1.2054 1269TIP3 OH265315 2.306 11.474 0.857 -0.5141 0.1353 -0.3162 1269TIP3 H165316 2.304 11.569 0.869 1.5882 -0.0499 2.7031 1269TIP3 H265317 2.254 11.440 0.929 1.2471 -1.0102 0.4795 1270TIP3 OH265318 2.916 0.611 2.982 0.3499 0.0136 -0.0021 1270TIP3 H165319 2.990 0.634 3.037 0.7616 -0.1281 -0.4946 1270TIP3 H265320 2.954 0.585 2.899 -0.1298 -1.6621 0.2499 1271TIP3 OH265321 9.049 0.644 7.808 0.2874 0.3509 -0.5188 1271TIP3 H165322 9.015 0.683 7.727 -2.2408 3.7924 1.8849 1271TIP3 H265323 8.985 0.576 7.830 0.0278 0.5620 -0.6082 1272TIP3 OH265324 1.070 4.255 2.472 -0.6523 0.5244 -0.1249 1272TIP3 H165325 1.106 4.341 2.494 2.0289 -0.4991 -0.1543 1272TIP3 H265326 1.034 4.266 2.384 -0.6230 1.6741 -0.0081 1273TIP3 OH265327 2.527 4.640 10.313 0.0771 -0.1619 -0.1536 1273TIP3 H165328 2.595 4.581 10.280 0.2386 0.5126 -1.0914 1273TIP3 H265329 2.526 4.713 10.250 -0.5543 0.5205 0.6181 1274TIP3 OH265330 9.284 6.872 9.352 0.0589 -0.3118 -0.0562 1274TIP3 H165331 9.324 6.921 9.281 -0.2035 -0.3402 -0.2239 1274TIP3 H265332 9.243 6.939 9.407 0.9360 -0.2178 0.5023 1275TIP3 OH265333 4.471 4.727 10.386 -0.4630 0.5207 -0.1097 1275TIP3 H165334 4.458 4.813 10.426 0.6560 0.5205 0.3042 1275TIP3 H265335 4.538 4.742 10.319 -1.1244 0.1925 -0.8631 1276TIP3 OH265336 8.356 1.785 2.471 0.4625 0.1124 -0.0186 1276TIP3 H165337 8.435 1.752 2.512 0.2333 0.8922 1.0965 1276TIP3 H265338 8.324 1.713 2.417 0.1875 -1.3539 1.9933 1277TIP3 OH265339 8.882 10.856 2.996 -0.2429 -0.6427 -0.1634 1277TIP3 H165340 8.870 10.815 3.082 -1.3420 0.1816 0.1037 1277TIP3 H265341 8.977 10.871 2.990 -0.0946 -1.1708 0.6783 1278TIP3 OH265342 4.432 8.062 8.388 0.0036 0.8658 0.3335 1278TIP3 H165343 4.413 8.148 8.425 -2.3458 -0.3469 2.2190 1278TIP3 H265344 4.439 8.004 8.463 -0.5745 -0.9488 -0.9335 1279TIP3 OH265345 4.213 5.254 2.965 -0.1808 -0.0108 -0.5718 1279TIP3 H165346 4.245 5.344 2.970 -0.3746 0.0678 -0.7195 1279TIP3 H265347 4.197 5.239 2.872 1.9484 -0.9480 -0.8331 1280TIP3 OH265348 10.924 7.603 9.529 -0.4242 -0.2364 -0.0946 1280TIP3 H165349 10.938 7.591 9.623 -0.2287 -0.3798 -0.1404 1280TIP3 H265350 10.914 7.697 9.518 -0.2958 -0.2042 0.0496 1281TIP3 OH265351 11.171 0.872 10.326 -0.6945 0.1564 0.0933 1281TIP3 H165352 11.157 0.959 10.287 -0.0428 0.9606 1.5714 1281TIP3 H265353 11.121 0.874 10.407 -0.1930 -0.6276 0.4321 1282TIP3 OH265354 5.726 5.353 1.296 0.2269 0.0036 0.0349 1282TIP3 H165355 5.739 5.334 1.204 -1.4177 -0.0989 -0.2136 1282TIP3 H265356 5.814 5.370 1.330 0.7969 0.7778 -1.6957 1283TIP3 OH265357 0.999 2.121 0.786 -0.0458 0.0659 -0.9815 1283TIP3 H165358 0.918 2.099 0.741 -0.1320 0.6556 -1.1211 1283TIP3 H265359 0.996 2.216 0.796 -0.2420 -0.0789 0.6541 1284TIP3 OH265360 0.599 4.076 8.827 -0.2331 -0.0344 -0.0762 1284TIP3 H165361 0.677 4.126 8.802 -0.8020 -0.0928 -2.1539 1284TIP3 H265362 0.543 4.140 8.870 -0.6897 1.0475 -2.1580 1285TIP3 OH265363 4.542 10.640 0.230 -0.2404 -0.0815 -0.5532 1285TIP3 H165364 4.466 10.682 0.270 1.8374 2.7197 0.7895 1285TIP3 H265365 4.520 10.635 0.137 -2.2979 0.0510 -0.1253 1286TIP3 OH265366 4.496 4.990 10.155 0.1019 0.0224 -0.3049 1286TIP3 H165367 4.545 5.048 10.213 -0.2439 1.0946 -1.0493 1286TIP3 H265368 4.428 4.953 10.211 1.1321 -0.7189 0.4963 1287TIP3 OH265369 9.649 6.185 9.425 0.2334 0.1109 -0.4664 1287TIP3 H165370 9.670 6.146 9.510 1.9183 0.1658 -0.8303 1287TIP3 H265371 9.652 6.279 9.441 -2.3746 0.1767 0.0616 1288TIP3 OH265372 10.768 5.563 10.920 -0.6959 -0.5281 0.1465 1288TIP3 H165373 10.858 5.540 10.943 -0.2865 1.2895 0.5255 1288TIP3 H265374 10.775 5.649 10.878 -2.1085 -1.0176 -1.2096 1289TIP3 OH265375 11.523 0.810 8.910 -0.2316 0.0220 0.3466 1289TIP3 H165376 11.459 0.739 8.919 0.2609 -0.3812 0.7068 1289TIP3 H265377 11.506 0.847 8.824 -1.5102 0.4613 0.7659 1290TIP3 OH265378 9.941 7.370 0.244 0.3074 -0.1266 0.8053 1290TIP3 H165379 9.858 7.332 0.216 0.2361 1.1005 -0.8155 1290TIP3 H265380 9.925 7.465 0.246 2.0241 0.2880 -1.0691 1291TIP3 OH265381 9.884 6.999 1.268 -0.0541 -0.3567 0.1631 1291TIP3 H165382 9.829 6.943 1.213 0.1379 -1.1313 0.7348 1291TIP3 H265383 9.926 6.938 1.329 -1.5281 0.6246 2.2744 1292TIP3 OH265384 9.611 5.267 7.348 -0.4732 -0.6774 -0.3134 1292TIP3 H165385 9.598 5.243 7.440 2.1388 1.6671 0.8394 1292TIP3 H265386 9.636 5.186 7.305 0.0143 -1.5374 1.4945 1293TIP3 OH265387 4.483 5.281 8.338 -0.2493 -0.1541 -0.2178 1293TIP3 H165388 4.394 5.295 8.306 -1.1890 0.0050 2.3160 1293TIP3 H265389 4.476 5.279 8.433 2.5402 0.3235 0.1062 1294TIP3 OH265390 7.624 9.613 1.435 -0.4937 0.3903 -0.3116 1294TIP3 H165391 7.585 9.545 1.490 -1.2685 -0.2764 -1.6270 1294TIP3 H265392 7.618 9.693 1.487 -0.3120 -0.3899 0.9388 1295TIP3 OH265393 10.092 5.858 2.474 -0.0957 -0.2094 -0.5413 1295TIP3 H165394 10.112 5.930 2.415 0.4712 -0.2506 -0.4055 1295TIP3 H265395 10.080 5.899 2.560 -3.2765 0.1568 -1.0584 1296TIP3 OH265396 6.330 9.557 9.940 -0.2546 0.4645 -0.0797 1296TIP3 H165397 6.315 9.609 9.861 0.5007 0.5256 -0.1940 1296TIP3 H265398 6.389 9.612 9.993 -2.1931 1.2576 1.3675 1297TIP3 OH265399 0.790 9.047 1.121 -0.2636 0.1916 0.1702 1297TIP3 H165400 0.851 9.032 1.049 0.9947 -2.6174 1.6950 1297TIP3 H265401 0.704 9.045 1.079 0.4835 -0.1904 -1.4147 1298TIP3 OH265402 0.492 5.204 3.374 -0.6325 -0.0801 0.0418 1298TIP3 H165403 0.411 5.154 3.381 0.4489 -2.2079 -1.6299 1298TIP3 H265404 0.526 5.208 3.463 -1.2695 -1.4442 0.3582 1299TIP3 OH265405 11.386 0.740 10.618 0.5794 -0.1118 0.4789 1299TIP3 H165406 11.426 0.736 10.704 -0.7840 -0.8492 1.1161 1299TIP3 H265407 11.297 0.772 10.634 0.9884 1.9180 -0.9323 1300TIP3 OH265408 2.603 1.019 10.885 -0.1567 -0.0326 0.2298 1300TIP3 H165409 2.592 1.001 10.791 0.3872 -2.5034 0.5903 1300TIP3 H265410 2.657 1.099 10.887 -1.0781 0.7015 -1.5168 1301TIP3 OH265411 10.051 3.704 0.347 0.4760 -0.0709 0.7071 1301TIP3 H165412 9.996 3.721 0.424 1.2684 0.0557 1.2526 1301TIP3 H265413 10.137 3.737 0.371 1.2221 -1.7722 0.5142 1302TIP3 OH265414 2.672 7.386 10.647 -0.5648 0.4221 0.4014 1302TIP3 H165415 2.717 7.466 10.674 -0.5612 1.2830 -1.9325 1302TIP3 H265416 2.599 7.378 10.708 0.8426 0.8237 2.1939 1303TIP3 OH265417 6.809 10.737 7.643 0.0052 0.0124 0.0946 1303TIP3 H165418 6.731 10.738 7.587 -1.2528 -1.7711 1.7342 1303TIP3 H265419 6.871 10.681 7.596 -0.7221 -0.7880 0.0659 1304TIP3 OH265420 9.055 10.206 10.258 -0.0639 -0.0760 0.1446 1304TIP3 H165421 9.112 10.281 10.277 -1.0666 0.8174 -0.2807 1304TIP3 H265422 9.070 10.145 10.331 1.1691 0.2837 0.2118 1305TIP3 OH265423 1.076 1.700 9.353 -0.2504 0.0815 -0.3445 1305TIP3 H165424 1.125 1.749 9.419 -1.4722 0.4937 0.3031 1305TIP3 H265425 1.097 1.743 9.270 0.5643 0.1681 -0.0954 1306TIP3 OH265426 9.890 9.665 3.161 0.2966 -0.4775 0.3211 1306TIP3 H165427 9.882 9.702 3.249 0.3887 1.1226 -0.3021 1306TIP3 H265428 9.807 9.685 3.119 0.8823 0.3128 -0.4924 1307TIP3 OH265429 2.757 2.407 2.121 0.4743 0.0552 -0.3178 1307TIP3 H165430 2.675 2.440 2.083 0.7838 1.6558 0.3217 1307TIP3 H265431 2.730 2.335 2.178 -0.6227 1.1480 0.5915 1308TIP3 OH265432 7.775 11.424 0.583 -0.4827 -0.3070 -0.6493 1308TIP3 H165433 7.775 11.380 0.668 0.8145 -0.6660 -0.8082 1308TIP3 H265434 7.744 11.358 0.521 1.8497 -1.2248 -0.9525 1309TIP3 OH265435 8.083 8.176 8.304 -0.2074 -0.0509 -0.3054 1309TIP3 H165436 8.086 8.183 8.209 1.3704 -0.9642 -0.3559 1309TIP3 H265437 8.069 8.083 8.321 0.2974 -0.0100 0.3631 1310TIP3 OH265438 5.425 7.824 10.643 0.6045 0.5875 -0.0270 1310TIP3 H165439 5.345 7.775 10.624 1.9274 -2.4005 1.3998 1310TIP3 H265440 5.412 7.859 10.731 1.5887 -1.8695 1.1987 1311TIP3 OH265441 0.970 8.950 1.867 -0.3476 0.3012 -0.4954 1311TIP3 H165442 0.946 8.972 1.777 -0.5597 -1.3235 -0.8679 1311TIP3 H265443 0.912 8.877 1.890 -0.4078 0.7858 1.0260 1312TIP3 OH265444 6.459 9.221 0.120 -0.0500 -0.2201 0.0354 1312TIP3 H165445 6.518 9.270 0.064 1.4657 -0.9685 0.9293 1312TIP3 H265446 6.382 9.278 0.130 0.7271 0.9947 -0.7252 1313TIP3 OH265447 3.460 8.596 6.896 -0.0150 -0.4730 -0.0957 1313TIP3 H165448 3.525 8.659 6.927 -0.8538 -0.5643 2.0683 1313TIP3 H265449 3.499 8.510 6.914 -0.6352 -0.5281 1.1139 1314TIP3 OH265450 8.916 3.095 2.168 -0.3695 -0.0018 0.2549 1314TIP3 H165451 8.851 3.059 2.107 -0.6220 -2.1746 1.6940 1314TIP3 H265452 8.958 3.018 2.205 3.1282 1.3023 -0.6310 1315TIP3 OH265453 5.570 8.739 10.194 -0.1623 0.5669 0.3924 1315TIP3 H165454 5.481 8.721 10.164 0.5148 -1.1028 -0.7820 1315TIP3 H265455 5.592 8.824 10.157 -0.9153 0.5276 -0.1469 1316TIP3 OH265456 4.234 1.886 1.107 -0.4846 0.3809 0.7430 1316TIP3 H165457 4.161 1.856 1.160 -0.1405 0.5501 1.3168 1316TIP3 H265458 4.312 1.844 1.144 0.0354 2.1012 1.7158 1317TIP3 OH265459 11.457 2.965 2.543 -0.0716 -0.3256 -0.5967 1317TIP3 H165460 11.460 2.883 2.591 1.6604 -0.4371 -0.8507 1317TIP3 H265461 11.503 3.028 2.598 -2.6326 0.9179 0.2930 1318TIP3 OH265462 5.586 0.767 2.666 -0.1156 -0.2494 0.0248 1318TIP3 H165463 5.637 0.728 2.738 -0.4267 -0.4942 0.1140 1318TIP3 H265464 5.592 0.861 2.682 0.1191 -0.2853 0.1642 1319TIP3 OH265465 3.193 3.783 2.317 -0.0757 -0.1664 -0.4533 1319TIP3 H165466 3.268 3.835 2.344 0.0837 -0.5884 -0.0742 1319TIP3 H265467 3.228 3.696 2.302 -0.1739 0.0359 -1.9798 1320TIP3 OH265468 7.810 0.271 8.224 0.5855 0.1829 0.1464 1320TIP3 H165469 7.829 0.181 8.200 1.1064 0.0597 1.0103 1320TIP3 H265470 7.894 0.307 8.254 0.2781 0.8081 0.2825 1321TIP3 OH265471 11.101 3.095 1.857 -0.1257 0.2643 -0.5369 1321TIP3 H165472 11.048 3.033 1.907 -0.4468 2.2946 1.8451 1321TIP3 H265473 11.187 3.093 1.899 -0.8365 3.1740 1.4205 1322TIP3 OH265474 4.175 0.440 10.796 0.0822 0.4512 -0.4189 1322TIP3 H165475 4.211 0.528 10.793 -0.0422 0.4831 -1.4661 1322TIP3 H265476 4.235 0.391 10.852 0.7677 0.9292 -0.7202 1323TIP3 OH265477 10.418 8.682 1.160 -0.2257 -0.0322 -0.1786 1323TIP3 H165478 10.367 8.761 1.173 -1.8368 -0.8373 -1.2160 1323TIP3 H265479 10.361 8.611 1.190 0.7783 -0.8874 -0.2052 1324TIP3 OH265480 10.189 3.478 0.575 1.2466 -0.1276 -0.0363 1324TIP3 H165481 10.173 3.391 0.539 -0.8609 -0.1020 0.6960 1324TIP3 H265482 10.201 3.463 0.669 0.3001 0.3951 0.1842 1325TIP3 OH265483 6.102 5.424 10.536 0.0172 -0.3029 0.6372 1325TIP3 H165484 6.145 5.407 10.620 -0.3774 0.8998 1.0985 1325TIP3 H265485 6.021 5.373 10.540 0.8369 -1.6932 0.2189 1326TIP3 OH265486 6.971 4.517 10.809 -0.4735 0.8117 -0.2992 1326TIP3 H165487 7.018 4.600 10.803 2.5009 -0.7068 0.5564 1326TIP3 H265488 6.968 4.497 10.902 0.9988 -1.1389 -0.6184 1327TIP3 OH265489 4.034 10.129 9.869 0.2587 -0.0973 0.0603 1327TIP3 H165490 4.055 10.102 9.780 -0.1625 -0.5536 0.0904 1327TIP3 H265491 4.115 10.167 9.903 1.0630 -1.8113 0.1834 1328TIP3 OH265492 10.502 8.320 6.848 -0.1829 0.5346 -0.5436 1328TIP3 H165493 10.532 8.395 6.797 -2.1227 2.0479 0.3890 1328TIP3 H265494 10.577 8.297 6.902 0.6632 1.4013 -1.2983 1329TIP3 OH265495 2.710 9.190 9.818 -0.3551 -0.1220 -0.1240 1329TIP3 H165496 2.656 9.269 9.821 0.5323 0.4692 1.0993 1329TIP3 H265497 2.682 9.138 9.893 -1.3245 -1.2617 -1.2435 1330TIP3 OH265498 9.993 10.944 0.476 0.3072 -0.5135 0.4906 1330TIP3 H165499 10.077 10.984 0.498 0.6866 -0.3583 -1.1348 1330TIP3 H265500 10.013 10.882 0.406 -0.9075 -0.5158 0.1161 1331TIP3 OH265501 4.178 3.379 9.208 0.2091 0.2715 -0.3042 1331TIP3 H165502 4.193 3.301 9.262 0.0922 0.9639 0.7677 1331TIP3 H265503 4.246 3.375 9.141 -0.2669 -1.1453 -0.7337 1332TIP3 OH265504 4.698 5.953 10.374 0.3057 0.2051 1.0460 1332TIP3 H165505 4.763 5.951 10.304 -0.3650 -0.4997 0.4210 1332TIP3 H265506 4.710 6.038 10.416 0.4482 0.8226 -0.2041 1333TIP3 OH265507 7.044 7.261 8.929 0.1269 0.0759 0.0266 1333TIP3 H165508 7.039 7.309 8.846 -0.7495 1.2399 0.7186 1333TIP3 H265509 7.108 7.308 8.981 -0.4288 0.2705 0.5550 1334TIP3 OH265510 6.808 2.367 10.617 -0.2494 0.0028 0.1941 1334TIP3 H165511 6.856 2.386 10.536 -1.7175 2.0363 -0.2585 1334TIP3 H265512 6.754 2.291 10.595 2.1157 -1.8919 0.5048 1335TIP3 OH265513 5.105 9.754 9.501 0.6139 -0.4101 0.1390 1335TIP3 H165514 5.102 9.744 9.596 -0.5448 -1.4873 0.0089 1335TIP3 H265515 5.021 9.794 9.478 0.6809 -0.6235 -0.4898 1336TIP3 OH265516 2.374 6.529 10.164 -0.4531 0.0742 -0.4277 1336TIP3 H165517 2.302 6.556 10.223 -1.5883 0.4111 -1.9046 1336TIP3 H265518 2.342 6.448 10.124 -0.0277 0.2490 -1.1264 1337TIP3 OH265519 0.850 2.818 10.889 0.2010 0.5738 -0.9028 1337TIP3 H165520 0.879 2.785 10.974 1.3936 -0.2051 -1.5912 1337TIP3 H265521 0.906 2.893 10.871 0.3027 0.4192 -1.2397 1338TIP3 OH265522 1.468 11.724 2.506 0.0620 0.3904 -0.5912 1338TIP3 H165523 1.446 11.744 2.597 0.5411 0.8710 -0.5713 1338TIP3 H265524 1.384 11.717 2.461 -0.1993 -0.5267 0.0235 1339TIP3 OH265525 7.824 8.242 8.688 -0.4057 0.2618 0.0889 1339TIP3 H165526 7.737 8.227 8.725 -0.9617 -2.2833 -1.9043 1339TIP3 H265527 7.861 8.154 8.677 0.7839 0.9949 -2.6919 1340TIP3 OH265528 11.182 2.133 10.808 -0.0535 -0.4212 -0.3839 1340TIP3 H165529 11.173 2.053 10.757 1.4230 -1.0287 0.2633 1340TIP3 H265530 11.170 2.106 10.899 0.1237 0.1408 -0.1828 1341TIP3 OH265531 0.691 6.837 2.906 0.4408 0.4586 -0.1790 1341TIP3 H165532 0.606 6.840 2.863 0.1450 -0.2975 0.3292 1341TIP3 H265533 0.745 6.900 2.858 0.2427 -0.5910 -1.8643 1342TIP3 OH265534 6.222 1.472 3.532 -0.0901 -0.5504 -0.1308 1342TIP3 H165535 6.161 1.447 3.602 0.9403 -1.2803 0.5361 1342TIP3 H265536 6.178 1.446 3.451 -1.6170 0.9628 0.1787 1343TIP3 OH265537 5.826 3.105 2.625 -0.0555 0.2361 0.1331 1343TIP3 H165538 5.897 3.041 2.628 -0.1378 0.1766 1.2789 1343TIP3 H265539 5.803 3.120 2.717 -1.2844 0.5168 -0.1971 1344TIP3 OH265540 4.914 6.198 9.571 -0.4468 -0.1278 0.0800 1344TIP3 H165541 5.004 6.187 9.604 -0.4992 -1.4966 -0.1616 1344TIP3 H265542 4.891 6.112 9.536 -1.6683 0.3540 -0.3533 1345TIP3 OH265543 7.179 3.198 8.226 -0.0032 -0.2918 0.0181 1345TIP3 H165544 7.123 3.199 8.304 0.3448 -1.6533 0.3061 1345TIP3 H265545 7.135 3.139 8.166 0.9411 -1.1284 0.1230 1346TIP3 OH265546 0.481 8.097 8.902 0.3345 -0.2275 0.0223 1346TIP3 H165547 0.523 8.134 8.824 -1.4495 0.1806 -0.7940 1346TIP3 H265548 0.554 8.076 8.961 1.6746 0.1999 -1.4206 1347TIP3 OH265549 12.029 7.024 1.375 0.2111 -0.1322 -0.2088 1347TIP3 H165550 12.082 7.077 1.434 0.5832 -1.1976 0.4343 1347TIP3 H265551 12.092 6.972 1.326 -0.1461 0.0961 -0.9250 1348TIP3 OH265552 9.331 7.331 1.484 -0.3583 -0.0831 -0.0546 1348TIP3 H165553 9.261 7.303 1.425 -0.5754 1.0628 -0.3592 1348TIP3 H265554 9.285 7.373 1.557 -0.3144 -3.7252 2.3637 1349TIP3 OH265555 11.922 8.992 1.993 0.3099 -0.1544 -0.0326 1349TIP3 H165556 11.925 9.086 1.976 -1.9781 0.4957 2.5348 1349TIP3 H265557 11.832 8.975 2.020 -0.4476 -3.8409 -3.7635 1350TIP3 OH265558 8.133 9.861 7.679 0.0076 0.6347 0.1854 1350TIP3 H165559 8.143 9.802 7.754 1.4446 0.9583 0.2722 1350TIP3 H265560 8.041 9.852 7.654 0.3154 -2.2766 -0.3375 1351TIP3 OH265561 11.729 7.859 8.056 -0.1089 -0.3170 -0.5397 1351TIP3 H165562 11.803 7.872 7.995 0.8592 0.3198 0.7180 1351TIP3 H265563 11.765 7.882 8.142 -1.5075 -0.9820 0.2518 1352TIP3 OH265564 7.927 3.712 10.841 0.3431 -1.0689 0.1673 1352TIP3 H165565 7.850 3.656 10.847 0.7830 -1.7390 -0.3072 1352TIP3 H265566 7.931 3.739 10.749 -0.8102 1.1453 0.6809 1353TIP3 OH265567 9.647 4.147 10.376 0.0273 -0.4473 -0.4420 1353TIP3 H165568 9.677 4.176 10.462 1.6917 -2.1531 -0.3770 1353TIP3 H265569 9.602 4.064 10.392 1.1229 -1.2323 -1.2899 1354TIP3 OH265570 11.761 10.488 1.278 -0.0220 -0.0794 0.2872 1354TIP3 H165571 11.690 10.468 1.217 0.3987 -1.4115 0.2095 1354TIP3 H265572 11.835 10.512 1.222 0.0262 -0.1486 0.3207 1355TIP3 OH265573 0.816 2.887 10.427 -0.1562 0.0039 -0.4265 1355TIP3 H165574 0.793 2.978 10.405 -0.8077 0.1598 0.7990 1355TIP3 H265575 0.783 2.835 10.354 -2.2706 0.4899 0.1252 1356TIP3 OH265576 5.056 7.722 0.494 -0.2155 -0.5376 -0.2913 1356TIP3 H165577 4.975 7.682 0.525 -1.0665 1.0809 -0.3006 1356TIP3 H265578 5.095 7.657 0.437 -2.1620 -0.8841 -1.3060 1357TIP3 OH265579 2.720 9.067 8.235 0.1193 0.2607 -0.1312 1357TIP3 H165580 2.748 9.152 8.271 -0.6460 -0.2428 1.7702 1357TIP3 H265581 2.794 9.009 8.251 -0.3665 -0.0612 1.1028 1358TIP3 OH265582 5.977 1.620 1.589 0.7781 -0.0945 0.3807 1358TIP3 H165583 6.034 1.670 1.531 0.5588 -0.4054 -0.1176 1358TIP3 H265584 5.890 1.629 1.550 0.6569 -0.4548 0.5636 1359TIP3 OH265585 0.552 5.424 7.898 -0.4377 -0.1407 -0.2226 1359TIP3 H165586 0.574 5.347 7.845 -0.8380 -0.6753 0.3758 1359TIP3 H265587 0.484 5.393 7.958 -1.1275 0.8699 -0.4570 1360TIP3 OH265588 11.536 4.186 7.528 -0.6476 -0.6208 -0.2329 1360TIP3 H165589 11.452 4.198 7.483 -0.5553 -2.0216 -0.8226 1360TIP3 H265590 11.589 4.135 7.467 -0.1409 -1.6436 1.0163 1361TIP3 OH265591 6.861 11.705 9.943 0.1058 0.2838 -0.4734 1361TIP3 H165592 6.868 11.612 9.968 -0.8160 0.3828 0.2207 1361TIP3 H265593 6.917 11.714 9.867 1.1740 -0.5848 0.1844 1362TIP3 OH265594 5.054 1.006 0.635 0.7176 0.2040 0.2129 1362TIP3 H165595 5.119 0.958 0.685 1.0464 0.2122 -0.1969 1362TIP3 H265596 5.027 1.078 0.692 4.6119 3.1930 -1.2528 1363TIP3 OH265597 0.907 7.541 10.715 -0.0509 0.0374 -0.6291 1363TIP3 H165598 0.997 7.514 10.693 -0.2304 0.0315 -1.3923 1363TIP3 H265599 0.917 7.624 10.761 0.3923 -0.3648 0.0232 1364TIP3 OH265600 3.429 6.832 0.632 0.0056 -0.3016 0.0319 1364TIP3 H165601 3.349 6.806 0.678 0.5320 0.3431 1.3757 1364TIP3 H265602 3.490 6.760 0.649 0.5268 0.3956 1.2669 1365TIP3 OH265603 9.807 9.707 1.724 0.6153 -0.5573 -0.4652 1365TIP3 H165604 9.775 9.656 1.649 -0.3660 2.8180 -2.5386 1365TIP3 H265605 9.745 9.779 1.734 2.7993 1.2727 1.1324 1366TIP3 OH265606 1.926 8.108 9.304 0.0279 -0.8354 0.4662 1366TIP3 H165607 1.924 8.160 9.224 1.3679 -0.2444 0.7838 1366TIP3 H265608 1.993 8.150 9.358 -0.2481 -1.7313 1.5492 1367TIP3 OH265609 10.646 8.403 8.823 -0.1077 0.0375 -0.4842 1367TIP3 H165610 10.581 8.335 8.835 -0.5284 0.7031 1.3186 1367TIP3 H265611 10.598 8.485 8.834 1.1266 0.5426 1.9172 1368TIP3 OH265612 9.723 7.256 0.100 0.1188 0.2579 -0.4498 1368TIP3 H165613 9.746 7.193 0.032 -1.4047 -0.7749 -0.0603 1368TIP3 H265614 9.672 7.323 0.054 1.4282 1.0650 -0.7942 1369TIP3 OH265615 2.990 0.516 9.524 0.2707 0.0964 -0.3386 1369TIP3 H165616 3.018 0.513 9.616 1.5111 -0.8077 -0.7092 1369TIP3 H265617 3.041 0.446 9.482 -0.0003 0.7428 -1.7865 1370TIP3 OH265618 7.386 2.954 2.883 -0.3439 -0.2065 0.1925 1370TIP3 H165619 7.451 3.023 2.870 -0.9763 0.7385 1.7649 1370TIP3 H265620 7.434 2.884 2.928 0.5720 -1.3386 -2.3662 1371TIP3 OH265621 9.913 9.581 10.116 -0.1941 -0.4346 0.3955 1371TIP3 H165622 9.938 9.595 10.207 2.8531 -3.5323 0.2474 1371TIP3 H265623 9.932 9.664 10.072 0.5654 0.3757 2.1714 1372TIP3 OH265624 3.229 6.813 9.964 -0.3751 -0.3326 -0.6255 1372TIP3 H165625 3.256 6.832 10.053 -0.1318 -2.1170 -0.2837 1372TIP3 H265626 3.225 6.899 9.921 0.4207 0.4657 0.8264 1373TIP3 OH265627 0.293 3.067 7.097 -0.7426 0.4069 0.5293 1373TIP3 H165628 0.357 3.047 7.028 -0.5251 -0.7990 1.0516 1373TIP3 H265629 0.215 3.096 7.049 -0.7881 -0.9471 -0.2836 1374TIP3 OH265630 7.193 2.680 1.565 -0.0972 0.6016 0.1247 1374TIP3 H165631 7.160 2.634 1.488 2.5068 -0.5368 -0.4391 1374TIP3 H265632 7.122 2.738 1.591 -1.3999 0.3803 -2.5807 1375TIP3 OH265633 1.055 8.829 7.111 -0.3905 -0.3606 -0.3499 1375TIP3 H165634 1.121 8.811 7.043 -1.2908 -0.6818 -1.1659 1375TIP3 H265635 1.079 8.915 7.145 0.5280 -0.5269 -0.5430 1376TIP3 OH265636 1.764 9.128 0.911 -0.0965 -0.6586 0.0717 1376TIP3 H165637 1.814 9.155 0.833 0.9224 -1.4307 0.4336 1376TIP3 H265638 1.736 9.039 0.892 1.5870 -1.4850 1.2165 1377TIP3 OH265639 0.598 2.827 11.036 -0.1033 -0.1505 -0.1552 1377TIP3 H165640 0.660 2.816 10.964 -0.4356 -0.3266 -0.4182 1377TIP3 H265641 0.561 2.740 11.050 0.6550 -0.3347 0.8769 1378TIP3 OH265642 0.162 9.644 7.732 0.2205 0.5233 -0.0323 1378TIP3 H165643 0.219 9.610 7.800 1.8564 -0.2757 -1.7201 1378TIP3 H265644 0.200 9.612 7.650 -2.6003 0.0313 -1.2679 1379TIP3 OH265645 1.779 10.771 7.737 0.7737 0.3313 -0.2791 1379TIP3 H165646 1.848 10.832 7.712 0.4729 2.1631 2.9187 1379TIP3 H265647 1.730 10.756 7.656 2.8377 1.6797 -1.8673 1380TIP3 OH265648 7.466 6.707 1.659 -0.1814 0.1565 0.2922 1380TIP3 H165649 7.419 6.788 1.675 -1.5658 -0.5741 0.0533 1380TIP3 H265650 7.419 6.641 1.710 1.7193 -0.3039 1.5916 1381TIP3 OH265651 8.547 0.816 0.619 0.7170 0.4183 0.3102 1381TIP3 H165652 8.563 0.886 0.682 1.4509 1.6471 -1.1561 1381TIP3 H265653 8.633 0.799 0.580 0.4492 -0.9521 0.2807 1382TIP3 OH265654 9.128 0.753 9.499 -0.1203 0.3440 0.4057 1382TIP3 H165655 9.092 0.678 9.451 2.7514 -0.0572 -1.3762 1382TIP3 H265656 9.073 0.827 9.473 -0.7729 -0.5201 -0.7814 1383TIP3 OH265657 7.638 8.399 0.174 0.4895 -0.3217 0.1486 1383TIP3 H165658 7.634 8.494 0.170 1.9341 -0.2686 -0.4168 1383TIP3 H265659 7.562 8.374 0.228 0.8494 1.2130 1.4394 1384TIP3 OH265660 9.677 7.955 8.370 -0.0124 0.2427 0.1246 1384TIP3 H165661 9.683 7.937 8.277 0.0754 0.0208 0.1723 1384TIP3 H265662 9.702 7.872 8.412 0.6716 0.5545 0.3497 1385TIP3 OH265663 11.592 9.233 8.096 -0.7437 0.1284 -0.4364 1385TIP3 H165664 11.662 9.188 8.048 -1.6894 -1.1974 -0.6369 1385TIP3 H265665 11.621 9.324 8.102 1.1523 -0.4432 -0.2104 1386TIP3 OH265666 9.249 4.715 3.247 -0.0971 -0.1883 -0.0065 1386TIP3 H165667 9.198 4.674 3.317 2.5388 -0.2635 2.0525 1386TIP3 H265668 9.333 4.669 3.250 1.4731 2.4384 -0.5263 1387TIP3 OH265669 11.861 4.319 3.118 -0.3642 0.2330 0.4362 1387TIP3 H165670 11.833 4.339 3.207 2.1142 2.1927 0.8814 1387TIP3 H265671 11.832 4.395 3.066 0.5354 0.3690 0.1227 1388TIP3 OH265672 10.744 12.118 9.869 0.1665 0.6424 -0.2161 1388TIP3 H165673 10.796 0.014 9.918 -0.6177 -0.7571 2.6872 1388TIP3 H265674 10.654 12.146 9.880 0.0504 1.5378 -2.9033 1389TIP3 OH265675 6.042 1.805 4.379 -0.7743 0.2437 -0.4637 1389TIP3 H165676 6.065 1.723 4.336 0.6583 0.0945 0.4827 1389TIP3 H265677 5.949 1.797 4.399 -1.2682 -0.0275 -2.6944 1390TIP3 OH265678 3.207 1.455 8.365 -0.5914 -0.0349 0.0703 1390TIP3 H165679 3.141 1.419 8.306 -0.2628 1.5992 -1.3964 1390TIP3 H265680 3.286 1.461 8.311 0.4627 -0.8688 1.4516 1391TIP3 OH265681 10.932 11.739 0.949 -0.0044 0.0222 0.0751 1391TIP3 H165682 10.988 11.712 0.876 -0.0920 -0.1742 0.0786 1391TIP3 H265683 10.969 11.822 0.979 1.4493 -1.0070 1.3076 1392TIP3 OH265684 4.691 9.000 0.997 0.2026 -0.0346 0.1843 1392TIP3 H165685 4.627 8.975 1.063 -0.7284 -0.1172 -0.7281 1392TIP3 H265686 4.758 9.049 1.045 -1.4729 1.6833 0.8865 1393TIP3 OH265687 2.398 10.858 9.617 -0.0184 -0.0430 -0.1501 1393TIP3 H165688 2.431 10.848 9.707 2.4424 -0.7270 -1.0250 1393TIP3 H265689 2.317 10.908 9.626 0.9096 1.1986 2.3253 1394TIP3 OH265690 8.333 6.760 0.369 0.5271 -0.0907 -0.1517 1394TIP3 H165691 8.319 6.739 0.462 -0.1867 0.9511 -0.0123 1394TIP3 H265692 8.370 6.848 0.370 -1.0766 0.6366 -0.9117 1395TIP3 OH265693 9.945 9.761 3.434 0.8125 -0.0467 0.2043 1395TIP3 H165694 9.971 9.834 3.491 0.6759 1.0555 -1.1032 1395TIP3 H265695 9.874 9.718 3.481 1.0218 0.5423 1.0834 1396TIP3 OH265696 2.429 1.973 11.052 -0.0186 0.1498 -0.5270 1396TIP3 H165697 2.434 1.968 0.079 0.2290 0.2185 -0.5372 1396TIP3 H265698 2.396 1.886 11.025 -1.5043 0.6051 -0.2839 1397TIP3 OH265699 4.238 2.376 1.423 0.0677 0.8445 -0.2218 1397TIP3 H165700 4.270 2.286 1.413 0.0080 0.9038 -1.0046 1397TIP3 H265701 4.181 2.372 1.500 1.4080 0.5911 0.7762 1398TIP3 OH265702 0.631 7.251 7.401 0.3264 0.7245 -0.1741 1398TIP3 H165703 0.608 7.337 7.367 1.0605 1.3300 0.8077 1398TIP3 H265704 0.727 7.249 7.402 0.4280 -1.1711 -2.7537 1399TIP3 OH265705 5.015 6.493 2.831 -0.5301 -0.2854 0.3620 1399TIP3 H165706 4.939 6.497 2.890 -1.1174 -1.1454 -0.3087 1399TIP3 H265707 5.074 6.431 2.872 -0.5709 -0.2582 0.4616 1400TIP3 OH265708 4.554 5.661 2.197 -0.1672 -0.0158 0.5265 1400TIP3 H165709 4.466 5.697 2.187 -1.7086 -3.7418 -1.6083 1400TIP3 H265710 4.603 5.698 2.123 -0.4914 0.6735 0.6485 1401TIP3 OH265711 8.763 3.085 7.452 0.3203 0.0895 0.2816 1401TIP3 H165712 8.690 3.096 7.512 0.3605 0.3202 0.2908 1401TIP3 H265713 8.806 3.171 7.451 -1.2161 0.9076 -2.0898 1402TIP3 OH265714 0.155 0.390 1.066 -1.0335 0.5313 0.8296 1402TIP3 H165715 0.170 0.298 1.089 -0.0324 0.0912 -1.2622 1402TIP3 H265716 0.219 0.439 1.116 0.7887 -0.3216 -0.5641 1403TIP3 OH265717 0.309 0.102 2.868 -0.0551 0.1172 0.0069 1403TIP3 H165718 0.399 0.078 2.847 -0.4434 -1.6453 0.1703 1403TIP3 H265719 0.312 0.133 2.959 0.5035 0.8982 -0.2718 1404TIP3 OH265720 10.558 5.519 9.433 0.8881 -0.4722 0.7652 1404TIP3 H165721 10.485 5.575 9.460 1.3451 0.7093 -0.3459 1404TIP3 H265722 10.634 5.577 9.432 1.4467 -1.1910 -0.0964 1405TIP3 OH265723 5.850 0.751 9.104 0.0433 1.2687 -0.2682 1405TIP3 H165724 5.925 0.786 9.056 -1.4867 2.0668 -2.2012 1405TIP3 H265725 5.835 0.664 9.065 -0.4301 1.3905 -0.3644 1406TIP3 OH265726 7.958 11.508 8.611 0.1832 -0.1687 -0.6317 1406TIP3 H165727 7.924 11.590 8.645 1.8963 -0.4515 2.0238 1406TIP3 H265728 7.905 11.440 8.653 -0.3207 -0.4772 -1.7355 1407TIP3 OH265729 7.118 9.721 10.288 0.3563 -0.2674 -0.1400 1407TIP3 H165730 7.120 9.681 10.374 -0.2282 -0.0827 -0.0355 1407TIP3 H265731 7.195 9.778 10.286 1.0852 -1.2272 -0.2215 1408TIP3 OH265732 9.545 6.519 9.635 0.3897 0.3734 0.1667 1408TIP3 H165733 9.478 6.558 9.579 -1.2829 0.7558 2.3210 1408TIP3 H265734 9.509 6.434 9.660 1.7776 -0.4286 -0.4703 1409TIP3 OH265735 7.039 11.655 9.285 -0.5019 -0.4956 0.1233 1409TIP3 H165736 6.991 11.734 9.308 -0.2658 0.2787 -1.8110 1409TIP3 H265737 7.130 11.676 9.302 -0.4182 -0.2522 -0.5883 1410TIP3 OH265738 3.694 4.618 1.523 -0.0843 -0.3383 0.3010 1410TIP3 H165739 3.675 4.696 1.472 -1.3469 0.5613 2.0464 1410TIP3 H265740 3.729 4.651 1.605 -0.3354 -1.6206 0.9482 1411TIP3 OH265741 9.923 4.819 9.586 0.3279 -0.0958 0.1216 1411TIP3 H165742 9.841 4.864 9.607 0.7169 0.0562 1.3857 1411TIP3 H265743 9.985 4.889 9.568 -0.1365 -0.2276 -2.2297 1412TIP3 OH265744 0.619 1.627 10.061 -0.4099 -0.0446 -0.2120 1412TIP3 H165745 0.593 1.602 9.973 -2.3489 -1.2020 0.6385 1412TIP3 H265746 0.646 1.545 10.103 3.2319 0.8334 -0.4797 1413TIP3 OH265747 3.610 11.057 7.757 -0.1088 -0.2765 0.2741 1413TIP3 H165748 3.577 11.100 7.678 2.1744 -0.4584 -0.8401 1413TIP3 H265749 3.567 10.972 7.758 -2.1732 0.6973 0.7327 1414TIP3 OH265750 6.366 8.522 7.873 0.5695 0.2425 0.2108 1414TIP3 H165751 6.459 8.498 7.872 0.1747 -1.3757 0.1473 1414TIP3 H265752 6.345 8.539 7.782 1.0771 1.8865 0.3588 1415TIP3 OH265753 10.004 10.538 1.766 0.0906 0.4053 -0.4365 1415TIP3 H165754 10.052 10.460 1.738 3.4943 2.4645 -0.9710 1415TIP3 H265755 10.019 10.543 1.860 -2.6855 -1.0486 0.1861 1416TIP3 OH265756 9.810 5.263 9.637 -0.0707 -0.1041 0.4085 1416TIP3 H165757 9.787 5.240 9.548 0.4052 0.5564 0.0998 1416TIP3 H265758 9.902 5.239 9.645 -0.5776 -1.8622 1.3217 1417TIP3 OH265759 9.613 6.900 7.760 -0.4054 0.3207 0.0268 1417TIP3 H165760 9.570 6.815 7.774 -0.3915 -0.0083 -1.6612 1417TIP3 H265761 9.590 6.923 7.670 0.8889 1.3547 -0.0652 1418TIP3 OH265762 6.164 8.653 8.300 0.0307 0.0410 -0.1309 1418TIP3 H165763 6.152 8.729 8.243 -2.3250 -1.1734 -1.3820 1418TIP3 H265764 6.200 8.585 8.243 0.4786 -0.3393 0.5749 1419TIP3 OH265765 8.662 6.646 0.384 -0.1065 0.1714 -0.1809 1419TIP3 H165766 8.747 6.649 0.341 -0.0189 0.0235 -0.0193 1419TIP3 H265767 8.620 6.568 0.349 0.1353 -0.1876 0.3135 1420TIP3 OH265768 3.023 5.208 8.688 -0.2821 0.6557 0.0858 1420TIP3 H165769 2.992 5.193 8.778 -1.4571 -1.3632 -0.5981 1420TIP3 H265770 2.954 5.171 8.633 1.8567 -1.0677 -1.5953 1421TIP3 OH265771 2.563 10.656 10.942 0.0179 0.1009 0.4321 1421TIP3 H165772 2.610 10.601 11.005 -1.3554 -0.9500 0.5999 1421TIP3 H265773 2.535 10.595 10.873 -0.8882 0.7095 0.2368 1422TIP3 OH265774 8.446 1.110 8.763 -0.8659 1.1429 0.1583 1422TIP3 H165775 8.443 1.038 8.700 1.7854 1.1818 -0.0979 1422TIP3 H265776 8.354 1.129 8.781 -1.6683 -0.6347 -1.6595 1423TIP3 OH265777 3.330 11.836 8.211 0.3437 -0.3739 -0.2325 1423TIP3 H165778 3.268 11.793 8.270 0.2494 -1.1962 -0.9110 1423TIP3 H265779 3.299 11.926 8.206 0.0274 -0.4276 0.5320 1424TIP3 OH265780 9.715 3.673 9.417 0.1537 0.6107 0.1015 1424TIP3 H165781 9.655 3.748 9.418 -0.8048 -0.1557 0.6932 1424TIP3 H265782 9.801 3.712 9.436 -0.5069 1.4194 1.5834 1425TIP3 OH265783 3.976 4.242 2.474 -0.2833 -0.4227 0.2619 1425TIP3 H165784 3.891 4.286 2.465 0.0726 0.2516 0.1380 1425TIP3 H265785 3.985 4.226 2.568 0.1909 1.0355 0.4954 1426TIP3 OH265786 1.564 9.830 8.138 -0.2592 -0.2889 -0.0357 1426TIP3 H165787 1.603 9.880 8.209 -2.3254 0.6229 0.5461 1426TIP3 H265788 1.633 9.770 8.109 1.3499 0.8975 1.1946 1427TIP3 OH265789 4.565 6.886 9.131 -0.0049 -0.0363 0.6066 1427TIP3 H165790 4.547 6.796 9.159 0.7455 -0.3363 0.1495 1427TIP3 H265791 4.550 6.886 9.037 1.6100 -0.1291 0.3127 1428TIP3 OH265792 4.805 11.682 2.374 -0.1226 0.2339 0.0323 1428TIP3 H165793 4.709 11.683 2.366 0.0131 2.0654 -2.8326 1428TIP3 H265794 4.830 11.592 2.351 -1.1331 -0.1895 0.5251 1429TIP3 OH265795 2.561 1.501 9.363 0.1834 0.4644 -0.2312 1429TIP3 H165796 2.655 1.520 9.361 0.5720 -1.0979 0.9776 1429TIP3 H265797 2.551 1.427 9.303 -0.2234 0.4550 -0.1494 1430TIP3 OH265798 6.316 9.822 10.800 0.2394 0.5780 -0.0431 1430TIP3 H165799 6.253 9.781 10.740 1.1126 -0.3684 -0.3426 1430TIP3 H265800 6.264 9.848 10.875 -0.3898 -1.0097 0.1170 1431TIP3 OH265801 3.732 5.769 10.324 0.3290 -0.7499 0.4744 1431TIP3 H165802 3.662 5.707 10.304 -0.0076 -0.2073 -0.0624 1431TIP3 H265803 3.809 5.714 10.338 -0.5374 -1.5102 2.8218 1432TIP3 OH265804 4.842 11.341 2.930 -0.2718 -0.2005 -0.0073 1432TIP3 H165805 4.881 11.424 2.957 1.0108 -0.8174 0.1160 1432TIP3 H265806 4.751 11.347 2.957 0.3882 0.1458 2.3741 1433TIP3 OH265807 8.593 8.081 0.413 0.2093 0.6238 0.5717 1433TIP3 H165808 8.550 8.160 0.382 -2.0687 0.2002 2.3216 1433TIP3 H265809 8.554 8.010 0.362 -1.2971 0.2386 2.1468 1434TIP3 OH265810 2.384 3.422 2.217 0.2519 0.3451 -0.1266 1434TIP3 H165811 2.343 3.336 2.207 -1.7149 1.0688 1.1534 1434TIP3 H265812 2.324 3.483 2.172 0.8950 1.2237 0.1756 1435TIP3 OH265813 4.605 1.765 0.811 -0.0671 0.0196 0.4285 1435TIP3 H165814 4.578 1.686 0.765 0.1819 0.7805 -1.0731 1435TIP3 H265815 4.526 1.793 0.858 -0.4916 -0.4786 0.0266 1436TIP3 OH265816 3.841 10.231 1.128 -0.3042 0.3496 0.6718 1436TIP3 H165817 3.855 10.282 1.048 0.5186 0.2637 0.7444 1436TIP3 H265818 3.925 10.237 1.174 0.2350 -1.9982 0.1453 1437TIP3 OH265819 9.655 10.853 7.650 -0.2449 0.0541 -0.2382 1437TIP3 H165820 9.564 10.848 7.681 -0.7176 -1.2723 -1.7056 1437TIP3 H265821 9.653 10.912 7.575 0.4449 1.3084 0.6845 1438TIP3 OH265822 1.639 7.492 0.506 0.2571 0.4537 0.1590 1438TIP3 H165823 1.671 7.581 0.489 1.8510 0.2101 1.5815 1438TIP3 H265824 1.628 7.488 0.601 0.0660 -0.8265 0.1020 1439TIP3 OH265825 2.172 3.522 7.479 0.4415 -0.3981 0.0691 1439TIP3 H165826 2.218 3.499 7.398 0.0059 1.8404 -0.8974 1439TIP3 H265827 2.080 3.503 7.460 0.4566 -0.8537 0.4382 1440TIP3 OH265828 1.010 9.869 1.303 0.5100 -0.1395 -0.3401 1440TIP3 H165829 1.084 9.818 1.272 1.2739 1.8432 -1.9767 1440TIP3 H265830 1.048 9.952 1.331 -0.4895 -0.7820 3.6015 1441TIP3 OH265831 11.724 11.408 1.390 -0.3873 -0.4810 0.0450 1441TIP3 H165832 11.729 11.353 1.312 -0.6807 -1.1044 0.4568 1441TIP3 H265833 11.630 11.424 1.403 -0.3285 -0.2080 0.1521 1442TIP3 OH265834 6.381 7.891 2.009 0.0447 -0.0991 -0.1425 1442TIP3 H165835 6.326 7.887 1.930 0.3587 -1.4000 -0.3250 1442TIP3 H265836 6.320 7.879 2.082 -0.3893 2.0872 -0.0841 1443TIP3 OH265837 2.102 2.072 1.027 -0.2759 -0.6563 0.4229 1443TIP3 H165838 2.147 2.000 1.071 -0.6061 0.1936 2.2111 1443TIP3 H265839 2.011 2.066 1.057 -0.3082 0.4985 0.6206 1444TIP3 OH265840 2.500 4.182 9.926 0.2833 0.1979 -0.3510 1444TIP3 H165841 2.465 4.243 9.860 2.6890 2.8057 0.6004 1444TIP3 H265842 2.575 4.140 9.882 -0.3874 -0.9238 -0.4601 1445TIP3 OH265843 11.547 6.117 2.282 0.3310 0.5462 0.0158 1445TIP3 H165844 11.516 6.061 2.354 0.2005 -0.8381 -1.0770 1445TIP3 H265845 11.539 6.206 2.316 1.2918 -0.0929 2.1289 1446TIP3 OH265846 3.709 10.210 9.194 -0.4568 -0.5467 0.2242 1446TIP3 H165847 3.721 10.116 9.206 -1.7031 -0.4987 2.4460 1446TIP3 H265848 3.658 10.218 9.113 1.1963 -1.6050 -0.9802 1447TIP3 OH265849 8.746 8.964 8.329 -0.3389 0.0577 -0.0005 1447TIP3 H165850 8.759 8.902 8.258 0.9939 -0.7840 0.9377 1447TIP3 H265851 8.706 8.912 8.399 -0.3817 0.5530 0.3476 1448TIP3 OH265852 2.157 9.433 7.507 -0.1268 -0.0512 -0.2211 1448TIP3 H165853 2.205 9.515 7.514 -1.2452 0.8762 -2.5559 1448TIP3 H265854 2.142 9.421 7.414 -1.2558 -2.1886 0.1645 1449TIP3 OH265855 2.252 10.382 2.419 0.7035 -0.3895 0.0488 1449TIP3 H165856 2.298 10.464 2.404 2.1147 -1.4066 -1.5403 1449TIP3 H265857 2.178 10.384 2.358 -0.4672 0.5296 1.4392 1450TIP3 OH265858 2.341 10.795 10.709 0.4246 -0.4605 -0.3219 1450TIP3 H165859 2.415 10.755 10.663 0.7561 -1.3571 0.9291 1450TIP3 H265860 2.323 10.735 10.782 -0.7115 0.4052 0.1392 1451TIP3 OH265861 11.398 9.506 3.114 -0.0111 -0.3730 0.2471 1451TIP3 H165862 11.326 9.552 3.156 0.4222 0.4670 0.0812 1451TIP3 H265863 11.473 9.520 3.171 0.4820 0.4140 -0.5670 1452TIP3 OH265864 0.095 5.008 10.170 0.9955 0.3132 -0.0604 1452TIP3 H165865 0.154 5.078 10.198 1.2184 -0.3596 1.2634 1452TIP3 H265866 0.121 4.932 10.223 1.3598 -1.0481 -2.0983 1453TIP3 OH265867 5.461 9.616 0.349 0.4818 -0.1186 0.1799 1453TIP3 H165868 5.463 9.581 0.260 -1.6947 -2.6521 1.0079 1453TIP3 H265869 5.517 9.558 0.400 2.9181 2.1677 0.3372 1454TIP3 OH265870 8.333 11.495 2.309 0.0849 -0.4614 -0.3818 1454TIP3 H165871 8.279 11.556 2.359 -1.7869 0.6493 -3.4960 1454TIP3 H265872 8.391 11.551 2.258 1.1960 -1.5109 -0.3130 1455TIP3 OH265873 3.927 10.389 8.047 0.4316 0.7322 -0.7998 1455TIP3 H165874 3.990 10.435 7.991 0.2573 0.1356 -1.4975 1455TIP3 H265875 3.957 10.407 8.136 1.6095 0.4327 -1.1208 1456TIP3 OH265876 9.146 2.917 0.859 0.1358 -0.0853 -0.8092 1456TIP3 H165877 9.109 2.965 0.933 -0.8182 -1.3909 -0.4032 1456TIP3 H265878 9.240 2.927 0.868 0.0121 0.1727 0.3028 1457TIP3 OH265879 4.897 11.785 8.424 0.4047 -0.4227 -0.4550 1457TIP3 H165880 4.855 11.798 8.509 2.0358 0.3217 0.2766 1457TIP3 H265881 4.832 11.738 8.372 -0.7450 -0.6221 1.0999 1458TIP3 OH265882 8.166 10.947 10.357 -0.1487 -0.5687 -0.5227 1458TIP3 H165883 8.191 10.866 10.400 -0.1156 -0.3614 -0.1452 1458TIP3 H265884 8.233 11.010 10.384 -0.4333 -0.2992 -0.4333 1459TIP3 OH265885 2.642 11.670 1.113 -0.0672 -0.1034 -0.1984 1459TIP3 H165886 2.558 11.711 1.095 0.8280 1.3521 -1.2970 1459TIP3 H265887 2.693 11.683 1.033 1.1785 -1.0340 0.4047 1460TIP3 OH265888 9.172 5.572 8.059 -0.7212 -0.6260 0.2804 1460TIP3 H165889 9.186 5.542 7.970 1.4789 -3.3177 1.3914 1460TIP3 H265890 9.249 5.626 8.078 -1.3371 0.2000 0.4706 1461TIP3 OH265891 11.892 7.791 1.597 0.4768 0.6148 -0.8257 1461TIP3 H165892 11.815 7.834 1.559 -0.9447 0.3794 1.5663 1461TIP3 H265893 11.952 7.863 1.615 -0.6422 1.3037 0.3912 1462TIP3 OH265894 9.077 11.325 9.267 -0.4665 -0.0011 -0.4238 1462TIP3 H165895 9.036 11.259 9.211 -3.2549 0.4307 0.9412 1462TIP3 H265896 9.170 11.304 9.263 -1.0568 -3.0472 -1.2780 1463TIP3 OH265897 3.571 11.167 3.785 -0.0596 -0.7930 0.2982 1463TIP3 H165898 3.547 11.115 3.862 -0.0852 -1.3947 -0.1159 1463TIP3 H265899 3.663 11.146 3.769 -0.2823 -1.3123 -0.3354 1464TIP3 OH265900 6.690 5.543 10.619 0.5234 0.2059 0.3154 1464TIP3 H165901 6.636 5.466 10.598 -0.5693 1.0704 -0.1305 1464TIP3 H265902 6.769 5.506 10.658 -0.0815 -1.1389 0.3408 1465TIP3 OH265903 12.152 1.860 9.074 -0.3542 0.2266 -0.1098 1465TIP3 H165904 12.132 1.953 9.065 1.6355 0.6246 -1.2151 1465TIP3 H265905 0.051 1.856 9.142 1.2814 -0.0520 -1.6567 1466TIP3 OH265906 7.593 11.336 2.609 0.5113 -0.0596 -0.5400 1466TIP3 H165907 7.586 11.324 2.514 2.0073 1.7258 -0.9171 1466TIP3 H265908 7.608 11.247 2.642 -1.8650 -0.9977 -1.7198 1467TIP3 OH265909 2.779 10.904 2.733 0.2607 -0.2447 -0.1902 1467TIP3 H165910 2.767 10.814 2.764 0.5462 0.1027 0.9877 1467TIP3 H265911 2.690 10.940 2.732 0.3948 0.2718 1.9988 1468TIP3 OH265912 0.087 2.728 7.060 -0.7480 -0.1047 -0.2065 1468TIP3 H165913 0.074 2.816 7.024 1.1467 1.0042 1.5595 1468TIP3 H265914 0.156 2.690 7.007 0.7034 0.7889 0.9629 1469TIP3 OH265915 0.071 4.062 0.125 -0.1185 0.3073 0.5307 1469TIP3 H165916 0.009 4.012 0.073 1.1669 -2.1860 1.2291 1469TIP3 H265917 0.157 4.032 0.096 0.7437 2.0350 1.1236 1470TIP3 OH265918 10.322 1.548 9.313 -0.0918 0.3907 -0.3864 1470TIP3 H165919 10.396 1.521 9.258 -0.5061 -1.1800 -0.2064 1470TIP3 H265920 10.347 1.635 9.345 1.5632 0.0072 -0.5393 1471TIP3 OH265921 5.307 10.124 0.690 0.3648 0.2776 -0.2592 1471TIP3 H165922 5.239 10.063 0.661 0.7579 -0.0302 -0.5504 1471TIP3 H265923 5.260 10.205 0.709 -0.2661 -0.2947 0.7330 1472TIP3 OH265924 11.978 10.858 0.162 -0.1699 0.1731 -0.2516 1472TIP3 H165925 11.886 10.882 0.160 -0.8594 -2.1955 0.2528 1472TIP3 H265926 12.025 10.938 0.139 -2.3928 1.1280 -1.7019 1473TIP3 OH265927 9.949 8.421 8.058 0.0038 0.1652 0.1925 1473TIP3 H165928 10.001 8.466 7.992 1.8424 -1.3924 0.4970 1473TIP3 H265929 9.916 8.343 8.015 2.4804 -1.6810 1.3731 1474TIP3 OH265930 0.465 12.130 9.415 -0.0670 -0.4757 -0.3635 1474TIP3 H165931 0.465 0.022 9.341 -0.4383 -1.2188 -0.9801 1474TIP3 H265932 0.446 12.044 9.377 -0.8797 -0.7768 0.6730 1475TIP3 OH265933 8.917 3.696 2.815 -0.3888 -0.6625 -0.2840 1475TIP3 H165934 8.838 3.748 2.804 -0.2139 -0.5380 -0.9574 1475TIP3 H265935 8.937 3.662 2.728 0.3122 -0.6770 -0.1300 1476TIP3 OH265936 1.980 9.729 8.419 0.3420 -0.5112 -0.0675 1476TIP3 H165937 1.907 9.684 8.462 -0.0190 0.1361 0.0158 1476TIP3 H265938 1.986 9.688 8.333 -0.4266 -0.2707 -0.2487 1477TIP3 OH265939 5.869 10.974 8.860 0.0412 -0.1241 0.0855 1477TIP3 H165940 5.878 11.060 8.901 -1.4670 -0.6449 1.6462 1477TIP3 H265941 5.958 10.940 8.857 0.5370 1.0603 0.4151 1478TIP3 OH265942 12.053 1.564 8.091 -0.4804 0.0051 0.2479 1478TIP3 H165943 12.031 1.540 8.181 -0.3701 -0.2604 0.2063 1478TIP3 H265944 11.979 1.616 8.061 -1.3342 -1.3641 -0.0855 1479TIP3 OH265945 7.189 6.994 4.274 0.9113 0.1320 -0.0130 1479TIP3 H165946 7.255 7.045 4.320 2.2756 -0.5394 -1.1779 1479TIP3 H265947 7.227 6.906 4.266 0.4487 0.0607 -1.8325 1480TIP3 OH265948 7.134 10.290 8.085 -0.5833 -0.3157 0.1085 1480TIP3 H165949 7.173 10.259 8.003 0.5506 -0.5183 0.7078 1480TIP3 H265950 7.142 10.385 8.081 -1.3692 -0.2613 -0.4117 1481TIP3 OH265951 0.352 4.709 11.015 -0.8090 -0.9780 0.7071 1481TIP3 H165952 0.344 4.614 11.015 -0.4604 -1.0345 -0.6220 1481TIP3 H265953 0.390 4.730 0.032 -1.4875 -1.9638 1.2665 1482TIP3 OH265954 0.425 0.610 10.430 -0.2926 -0.5643 -0.6979 1482TIP3 H165955 0.332 0.633 10.422 -0.1546 -0.2548 -1.5723 1482TIP3 H265956 0.445 0.621 10.523 -0.6934 1.1550 -0.7827 1483TIP3 OH265957 5.638 10.327 3.590 -0.1173 0.1130 0.8074 1483TIP3 H165958 5.626 10.421 3.602 -2.8685 -0.0200 -0.3489 1483TIP3 H265959 5.614 10.289 3.674 -1.2730 0.3174 0.5788 1484TIP3 OH265960 9.855 7.214 9.025 0.1540 0.1989 0.5982 1484TIP3 H165961 9.785 7.245 8.968 -0.4402 2.3059 2.3315 1484TIP3 H265962 9.858 7.120 9.010 -0.9253 0.4788 -1.7995 1485TIP3 OH265963 2.237 5.045 0.795 -0.0626 -0.4319 -0.3884 1485TIP3 H165964 2.198 4.976 0.849 1.0033 -1.1386 -0.4930 1485TIP3 H265965 2.258 5.115 0.858 -3.1172 0.7819 -0.5704 1486TIP3 OH265966 8.126 5.706 1.884 0.0568 -0.2495 -0.2062 1486TIP3 H165967 8.039 5.706 1.844 -0.0660 -0.2162 0.0626 1486TIP3 H265968 8.183 5.667 1.817 -0.4782 -1.9890 0.2957 1487TIP3 OH265969 2.313 9.113 1.680 -0.0955 0.3003 -0.1180 1487TIP3 H165970 2.362 9.170 1.740 0.1400 1.0318 -0.9849 1487TIP3 H265971 2.313 9.028 1.723 -1.4536 1.1949 1.7882 1488TIP3 OH265972 10.476 1.199 9.080 -0.4611 0.0684 0.1695 1488TIP3 H165973 10.447 1.200 8.988 -0.0384 -2.0109 -0.0346 1488TIP3 H265974 10.400 1.165 9.128 -0.0621 -0.6711 0.3000 1489TIP3 OH265975 4.081 4.932 3.410 0.4794 0.1010 -0.0892 1489TIP3 H165976 4.102 5.020 3.379 -1.5903 1.2943 1.6157 1489TIP3 H265977 4.090 4.937 3.505 0.0179 -1.4611 0.0642 1490TIP3 OH265978 2.633 10.756 1.967 -0.1022 -0.6591 -0.2522 1490TIP3 H165979 2.583 10.678 1.942 0.3580 -0.9287 -0.3484 1490TIP3 H265980 2.719 10.743 1.927 0.4597 -0.8171 0.9732 1491TIP3 OH265981 7.556 8.811 9.712 0.2709 -0.4468 -0.3700 1491TIP3 H165982 7.588 8.834 9.799 1.2846 -0.5775 -0.7061 1491TIP3 H265983 7.523 8.893 9.676 -0.1158 -0.3830 0.1074 1492TIP3 OH265984 5.152 6.668 8.778 -0.4938 0.4141 0.1339 1492TIP3 H165985 5.067 6.710 8.769 -1.9357 -1.8688 2.0650 1492TIP3 H265986 5.197 6.721 8.844 -1.1591 0.5305 0.5011 1493TIP3 OH265987 6.200 4.691 2.666 -0.2277 -0.2691 0.1447 1493TIP3 H165988 6.263 4.683 2.738 -0.9369 0.0257 0.8057 1493TIP3 H265989 6.252 4.723 2.592 0.7230 -1.6167 0.2093 1494TIP3 OH265990 12.142 4.518 9.692 -0.4881 -0.6221 0.6670 1494TIP3 H165991 12.081 4.474 9.752 -1.3172 -1.1315 -0.4965 1494TIP3 H265992 12.089 4.536 9.614 -0.0646 2.0544 0.8978 1495TIP3 OH265993 0.942 4.159 8.291 -0.4458 0.0654 -0.4370 1495TIP3 H165994 0.868 4.129 8.344 -1.0202 -0.1153 -1.3197 1495TIP3 H265995 1.007 4.090 8.299 -1.1679 -0.7335 -1.2454 1496TIP3 OH265996 11.247 2.416 7.585 0.1064 -0.1088 0.2657 1496TIP3 H165997 11.239 2.488 7.522 0.1615 1.7814 2.2690 1496TIP3 H265998 11.317 2.361 7.550 1.4266 1.8805 -0.4152 1497TIP3 OH265999 1.324 5.033 9.152 0.1731 0.7480 -0.1428 1497TIP3 H166000 1.382 5.089 9.203 -0.7337 1.2536 0.3614 1497TIP3 H266001 1.239 5.040 9.196 -0.9475 2.1475 -2.3501 1498TIP3 OH266002 10.565 0.523 0.293 -0.0942 -0.1762 0.2573 1498TIP3 H166003 10.610 0.446 0.328 -0.8002 -0.6438 0.1450 1498TIP3 H266004 10.606 0.597 0.338 0.8985 -0.5737 0.0461 1499TIP3 OH266005 10.148 6.501 1.795 0.4234 0.5231 -0.1912 1499TIP3 H166006 10.194 6.565 1.740 -0.1004 2.8796 1.8914 1499TIP3 H266007 10.210 6.429 1.805 1.7616 1.4640 -1.2584 1500TIP3 OH266008 9.778 5.838 10.690 -0.7154 -0.5521 -0.1288 1500TIP3 H166009 9.696 5.844 10.641 -0.8875 1.3533 0.3198 1500TIP3 H266010 9.844 5.872 10.630 -0.7875 0.9434 0.5996 1501TIP3 OH266011 5.873 6.424 1.326 0.7127 -0.6401 -0.1364 1501TIP3 H166012 5.960 6.465 1.329 0.5809 -0.4265 0.9679 1501TIP3 H266013 5.869 6.372 1.406 0.2855 -1.6284 -0.7810 1502TIP3 OH266014 6.604 7.411 2.412 -0.8322 -0.4831 0.2806 1502TIP3 H166015 6.585 7.485 2.469 0.1713 0.4605 -0.5781 1502TIP3 H266016 6.659 7.353 2.465 -1.5831 -0.6161 0.9366 1503TIP3 OH266017 4.237 4.262 2.853 -0.2996 0.1339 0.0118 1503TIP3 H166018 4.304 4.288 2.790 -0.3951 -1.1793 -0.6855 1503TIP3 H266019 4.261 4.304 2.935 0.5821 0.8041 -0.5857 1504TIP3 OH266020 9.791 9.627 1.443 0.2378 0.0206 1.0319 1504TIP3 H166021 9.855 9.558 1.422 0.6529 -0.0637 2.4256 1504TIP3 H266022 9.707 9.592 1.413 0.7350 -0.1681 -0.2043 1505TIP3 OH266023 6.128 1.387 1.388 -0.2217 0.7910 -0.2002 1505TIP3 H166024 6.132 1.326 1.462 0.4489 0.5420 -0.4306 1505TIP3 H266025 6.130 1.474 1.428 2.3893 0.7031 0.0403 1506TIP3 OH266026 12.030 9.716 1.456 0.1959 -0.1066 -0.0046 1506TIP3 H166027 12.054 9.796 1.502 0.2038 -0.8472 1.3334 1506TIP3 H266028 11.995 9.746 1.372 -1.5972 1.4296 1.2044 1507TIP3 OH266029 0.410 8.578 9.132 -0.7224 0.1301 -0.0526 1507TIP3 H166030 0.481 8.525 9.095 1.0281 0.7886 2.1194 1507TIP3 H266031 0.455 8.645 9.184 -2.9488 0.4405 1.6078 1508TIP3 OH266032 7.882 9.862 9.678 0.2685 0.0115 0.4975 1508TIP3 H166033 7.942 9.834 9.747 -0.2887 -0.9240 0.6158 1508TIP3 H266034 7.931 9.847 9.597 0.2655 -0.6044 0.6004 1509TIP3 OH266035 3.368 5.980 1.572 0.3333 -0.2863 -0.4307 1509TIP3 H166036 3.462 5.983 1.552 0.3588 1.3764 -0.2096 1509TIP3 H266037 3.350 5.888 1.592 1.3750 -1.1187 -2.9653 1510TIP3 OH266038 11.428 10.722 2.547 0.0491 -0.7950 -0.1128 1510TIP3 H166039 11.460 10.709 2.458 -0.6211 1.4714 -0.7348 1510TIP3 H266040 11.333 10.714 2.541 -0.2410 1.8074 -0.1663 1511TIP3 OH266041 2.292 10.683 8.704 0.0124 0.1630 0.1467 1511TIP3 H166042 2.371 10.637 8.678 -0.7041 -0.1682 -1.5931 1511TIP3 H266043 2.311 10.775 8.686 -0.0038 0.0868 -0.2519 1512TIP3 OH266044 2.815 7.524 2.542 0.2884 -0.5715 0.3325 1512TIP3 H166045 2.773 7.590 2.598 0.9598 0.0489 0.1165 1512TIP3 H266046 2.899 7.562 2.519 -0.5905 -0.1069 -2.4175 1513TIP3 OH266047 11.936 0.608 9.295 -0.0335 -0.4854 -0.4825 1513TIP3 H166048 11.859 0.565 9.331 -0.6678 1.5312 0.7656 1513TIP3 H266049 12.002 0.601 9.363 0.2143 -0.4205 -0.7127 1514TIP3 OH266050 7.126 3.108 1.447 0.1719 -0.4002 -0.3581 1514TIP3 H166051 7.123 3.083 1.539 -0.0749 -0.8821 -0.4908 1514TIP3 H266052 7.102 3.027 1.400 -0.4498 0.0325 -0.8094 1515TIP3 OH266053 5.323 5.693 0.277 0.2644 -0.2721 0.8100 1515TIP3 H166054 5.234 5.666 0.298 0.5807 -0.5232 1.9227 1515TIP3 H266055 5.378 5.622 0.309 0.8932 0.1144 0.6048 1516TIP3 OH266056 8.234 10.164 7.349 0.2413 -0.1466 -0.4319 1516TIP3 H166057 8.259 10.092 7.406 -0.2650 -0.4422 -0.5781 1516TIP3 H266058 8.306 10.226 7.356 -0.3607 0.3978 1.4805 1517TIP3 OH266059 6.612 9.980 8.755 0.2423 0.0381 -0.1863 1517TIP3 H166060 6.622 9.977 8.850 -1.1796 1.7678 0.0537 1517TIP3 H266061 6.550 9.909 8.736 1.7647 -1.3978 -0.0755 1518TIP3 OH266062 1.956 11.098 7.459 0.1671 -0.1596 -0.5233 1518TIP3 H166063 1.866 11.111 7.490 0.6495 0.3766 0.6834 1518TIP3 H266064 1.981 11.183 7.423 -0.2309 -0.6531 -2.0335 1519TIP3 OH266065 5.041 6.444 0.414 0.1582 -0.1709 0.2265 1519TIP3 H166066 5.026 6.459 0.321 -0.9903 0.3489 0.4728 1519TIP3 H266067 5.046 6.532 0.452 -1.3977 -0.3444 0.9291 1520TIP3 OH266068 9.825 7.665 0.246 0.2800 -0.2958 0.4255 1520TIP3 H166069 9.799 7.669 0.338 -1.1721 0.4767 0.0155 1520TIP3 H266070 9.859 7.752 0.227 -1.7146 0.3618 -0.3650 1521TIP3 OH266071 0.819 5.803 0.757 -0.2013 0.0442 -0.8323 1521TIP3 H166072 0.851 5.784 0.669 -2.4122 1.0116 -1.9147 1521TIP3 H266073 0.778 5.889 0.750 1.0026 0.9082 1.5886 1522TIP3 OH266074 5.023 8.652 10.858 -0.0551 0.3143 0.0250 1522TIP3 H166075 5.041 8.559 10.873 0.3403 0.4988 0.7873 1522TIP3 H266076 5.099 8.684 10.810 -0.3114 0.1864 -0.4639 1523TIP3 OH266077 1.307 3.866 2.737 -0.2884 -0.0334 0.0825 1523TIP3 H166078 1.243 3.796 2.751 0.2454 -0.4931 0.2377 1523TIP3 H266079 1.281 3.936 2.798 0.5860 -1.0477 1.6866 1524TIP3 OH266080 7.561 7.238 1.382 0.0519 0.2373 0.0260 1524TIP3 H166081 7.606 7.322 1.388 -1.5980 1.2652 -0.8729 1524TIP3 H266082 7.528 7.236 1.291 0.6180 -1.6958 -0.1710 1525TIP3 OH266083 5.105 11.397 1.600 0.0694 0.0581 0.3869 1525TIP3 H166084 5.132 11.315 1.641 1.7737 0.3571 -0.0401 1525TIP3 H266085 5.126 11.464 1.664 -1.8182 0.1632 0.9538 1526TIP3 OH266086 10.691 3.844 8.805 -0.6561 0.6763 -0.6510 1526TIP3 H166087 10.686 3.824 8.898 0.3166 0.9244 -0.5364 1526TIP3 H266088 10.699 3.758 8.763 2.8502 0.6445 -0.1995 1527TIP3 OH266089 2.580 8.741 1.626 -0.4287 0.0245 -0.2912 1527TIP3 H166090 2.656 8.696 1.589 -0.2143 -0.3086 0.5192 1527TIP3 H266091 2.598 8.834 1.614 0.0645 -0.0552 -0.1926 1528TIP3 OH266092 0.449 6.094 3.647 0.3341 -0.0806 0.1887 1528TIP3 H166093 0.540 6.123 3.659 0.0884 -0.0537 2.6137 1528TIP3 H266094 0.454 5.999 3.655 0.1915 -0.1009 0.0135 1529TIP3 OH266095 4.906 11.606 0.546 0.3605 0.3224 -0.1471 1529TIP3 H166096 4.834 11.610 0.483 0.0742 -1.5523 -0.0153 1529TIP3 H266097 4.983 11.590 0.493 0.3377 0.1576 -0.1315 1530TIP3 OH266098 10.350 5.027 0.143 0.3389 -0.8431 -0.0525 1530TIP3 H166099 10.283 5.017 0.210 0.5021 1.0667 0.4435 1530TIP3 H266100 10.389 4.940 0.135 -1.7013 -1.8385 0.1326 1531TIP3 OH266101 6.022 5.717 7.512 0.9293 -0.0097 0.5673 1531TIP3 H166102 6.091 5.757 7.567 1.0117 -0.0350 0.4822 1531TIP3 H266103 6.066 5.645 7.467 1.1191 0.6599 -0.3330 1532TIP3 OH266104 4.874 2.119 4.446 -0.4620 -0.3527 0.8849 1532TIP3 H166105 4.843 2.032 4.421 0.9528 -0.5560 -0.2664 1532TIP3 H266106 4.866 2.171 4.366 -0.6640 0.4026 1.3896 1533TIP3 OH266107 5.577 2.103 4.670 0.0435 0.2480 0.1656 1533TIP3 H166108 5.568 2.030 4.610 1.4595 0.4861 -0.3878 1533TIP3 H266109 5.584 2.062 4.757 -0.4185 -0.1868 0.0027 1534TIP3 OH266110 8.622 4.273 1.519 0.8131 0.3944 -0.8413 1534TIP3 H166111 8.645 4.226 1.599 -1.0075 0.9096 0.0419 1534TIP3 H266112 8.593 4.205 1.459 0.6451 0.1560 -0.4927 1535TIP3 OH266113 6.767 11.825 2.155 -0.1673 -0.1946 -0.7383 1535TIP3 H166114 6.774 11.850 2.063 1.1494 -1.4822 -1.0248 1535TIP3 H266115 6.844 11.769 2.171 -1.4728 -1.7074 0.5787 1536TIP3 OH266116 1.359 9.316 7.479 0.1882 0.3182 0.0312 1536TIP3 H166117 1.333 9.405 7.502 -1.4942 -0.3876 1.0817 1536TIP3 H266118 1.277 9.272 7.455 0.8820 -1.1175 0.1465 1537TIP3 OH266119 5.235 11.925 9.836 -0.4315 -0.0064 -0.2596 1537TIP3 H166120 5.169 11.961 9.777 -0.0308 0.4701 -0.4251 1537TIP3 H266121 5.209 11.834 9.848 -1.2151 0.2131 -0.1852 1538TIP3 OH266122 5.015 11.014 9.155 0.0035 -0.1095 0.2952 1538TIP3 H166123 5.094 11.018 9.101 -0.0158 -0.8576 0.2079 1538TIP3 H266124 5.048 11.009 9.245 0.0505 -0.2843 0.2674 1539TIP3 OH266125 2.945 8.732 10.583 0.3834 0.8625 0.6934 1539TIP3 H166126 3.019 8.730 10.644 -0.2551 0.6056 1.4602 1539TIP3 H266127 2.881 8.671 10.620 1.1562 -1.6286 -1.7090 1540TIP3 OH266128 2.833 7.113 9.146 0.3802 0.0108 0.0888 1540TIP3 H166129 2.862 7.022 9.139 -1.4226 -0.5978 -0.0542 1540TIP3 H266130 2.739 7.110 9.128 0.4540 2.0543 -0.9555 1541TIP3 OH266131 10.135 5.412 1.699 0.4743 -0.3408 0.2466 1541TIP3 H166132 10.092 5.459 1.770 0.6951 -0.7389 0.6461 1541TIP3 H266133 10.077 5.339 1.678 0.6015 -0.4584 0.2966 1542TIP3 OH266134 11.591 9.878 9.784 0.3362 -0.2687 -0.2142 1542TIP3 H166135 11.568 9.920 9.867 1.4328 1.1620 -0.6036 1542TIP3 H266136 11.658 9.814 9.808 0.7585 0.2430 0.0018 1543TIP3 OH266137 5.481 6.653 3.789 -0.3459 0.1199 -0.0575 1543TIP3 H166138 5.438 6.590 3.847 -0.2935 -0.6634 -0.8340 1543TIP3 H266139 5.411 6.715 3.766 -1.0002 -0.8930 -0.9618 1544TIP3 OH266140 1.328 0.321 10.600 0.1592 0.7387 -0.1850 1544TIP3 H166141 1.280 0.344 10.679 1.7211 -1.5786 1.5953 1544TIP3 H266142 1.346 0.227 10.610 2.1901 0.8181 -2.2942 1545TIP3 OH266143 10.473 11.989 11.007 0.2074 -0.7753 0.0672 1545TIP3 H166144 10.546 11.931 11.029 -0.6286 -1.9724 -0.2403 1545TIP3 H266145 10.404 11.931 10.976 -0.8799 0.3365 0.3141 1546TIP3 OH266146 9.337 7.172 3.068 -0.0465 0.6852 0.3243 1546TIP3 H166147 9.415 7.227 3.058 0.3183 -0.0777 -1.4590 1546TIP3 H266148 9.266 7.234 3.085 0.5006 1.6469 -0.7406 1547TIP3 OH266149 8.773 11.312 8.947 0.1057 -0.5502 -0.1747 1547TIP3 H166150 8.866 11.330 8.960 0.6341 -1.8519 -1.7725 1547TIP3 H266151 8.732 11.331 9.031 2.0353 -1.3256 0.9888 1548TIP3 OH266152 7.161 5.325 9.945 -0.2408 -0.4544 -0.0136 1548TIP3 H166153 7.128 5.372 9.868 0.2144 -0.7751 -0.4132 1548TIP3 H266154 7.084 5.284 9.983 -0.7816 1.1744 0.7631 1549TIP3 OH266155 9.555 11.626 10.448 0.2897 -0.0727 -0.1672 1549TIP3 H166156 9.567 11.534 10.474 -1.8152 -0.4642 -0.3846 1549TIP3 H266157 9.499 11.664 10.516 1.1919 1.0888 -0.0478 1550TIP3 OH266158 11.829 2.925 7.828 -0.8356 0.3738 -0.1761 1550TIP3 H166159 11.869 2.933 7.741 -1.5705 0.0734 -0.5505 1550TIP3 H266160 11.869 2.846 7.865 0.1108 0.9700 0.1138 1551TIP3 OH266161 11.886 0.091 10.106 -0.1578 0.2025 -0.4907 1551TIP3 H166162 11.925 0.079 10.019 -1.2837 -0.4047 -0.9372 1551TIP3 H266163 11.804 0.137 10.089 -0.3549 0.1384 0.2658 1552TIP3 OH266164 3.714 3.798 2.283 -0.3237 -0.5352 0.2712 1552TIP3 H166165 3.727 3.798 2.378 -3.0778 -1.3903 0.7602 1552TIP3 H266166 3.705 3.705 2.261 -1.6259 -0.2528 -0.4640 1553TIP3 OH266167 9.828 5.120 2.409 0.0621 0.5112 -0.4415 1553TIP3 H166168 9.906 5.087 2.453 -0.4859 -0.7286 -0.3502 1553TIP3 H266169 9.846 5.108 2.316 -0.0785 0.0641 -0.4141 1554TIP3 OH266170 12.056 2.072 2.158 -0.1827 0.2152 -0.1614 1554TIP3 H166171 12.136 2.085 2.209 1.8149 0.3868 -3.1195 1554TIP3 H266172 12.017 1.993 2.195 0.1404 1.2879 2.7207 1555TIP3 OH266173 2.760 3.972 0.716 0.0874 0.6636 -0.1095 1555TIP3 H166174 2.727 3.971 0.806 -1.2716 -1.1696 -0.5709 1555TIP3 H266175 2.758 3.880 0.689 0.5535 1.1660 -1.9937 1556TIP3 OH266176 1.007 7.413 1.867 -0.0713 -0.3067 0.2404 1556TIP3 H166177 0.997 7.458 1.951 1.0555 -0.2133 0.3501 1556TIP3 H266178 1.101 7.392 1.863 -0.0249 0.0969 -1.2087 1557TIP3 OH266179 9.043 2.901 2.603 0.4643 0.2219 0.4236 1557TIP3 H166180 9.091 2.949 2.536 -2.8500 1.0697 -1.5787 1557TIP3 H266181 8.998 2.832 2.555 0.9384 -1.6303 2.4629 1558TIP3 OH266182 10.170 10.352 0.426 -0.3453 -0.0638 -0.3809 1558TIP3 H166183 10.143 10.286 0.490 -0.3005 1.6019 1.4340 1558TIP3 H266184 10.139 10.435 0.462 0.4109 1.0265 -2.1256 1559TIP3 OH266185 3.755 6.007 2.481 -0.1085 0.4691 0.1592 1559TIP3 H166186 3.760 5.927 2.533 -0.7851 0.7694 0.7065 1559TIP3 H266187 3.785 5.981 2.394 0.7571 -0.1120 0.6187 1560TIP3 OH266188 11.341 4.795 0.778 0.4997 0.1041 -0.0120 1560TIP3 H166189 11.332 4.851 0.855 -2.4359 0.6274 -0.6211 1560TIP3 H266190 11.349 4.707 0.814 1.4689 0.5405 0.8982 1561TIP3 OH266191 5.771 10.282 8.283 1.0294 -0.4626 0.3276 1561TIP3 H166192 5.851 10.323 8.315 0.0450 1.0064 1.0450 1561TIP3 H266193 5.704 10.350 8.291 -0.1530 -1.4134 -0.9311 1562TIP3 OH266194 6.603 10.009 9.053 -0.0150 0.4515 0.6390 1562TIP3 H166195 6.678 10.064 9.074 -0.1797 0.8691 0.1574 1562TIP3 H266196 6.554 10.002 9.135 -0.3476 1.5767 0.5484 1563TIP3 OH266197 3.434 6.320 1.586 0.3144 0.6255 -0.0148 1563TIP3 H166198 3.498 6.311 1.656 0.7107 0.9177 -0.3332 1563TIP3 H266199 3.370 6.250 1.602 0.7985 0.2298 0.2108 1564TIP3 OH266200 11.823 1.520 10.842 0.3598 0.2339 0.0723 1564TIP3 H166201 11.852 1.508 10.752 0.9537 3.4595 -0.2869 1564TIP3 H266202 11.798 1.612 10.847 -0.5068 -0.0607 2.9881 1565TIP3 OH266203 2.149 8.369 3.564 -0.2201 0.1769 -0.1793 1565TIP3 H166204 2.101 8.309 3.621 0.6202 -0.5921 -0.2544 1565TIP3 H266205 2.217 8.315 3.524 -0.5072 0.8085 -1.5681 1566TIP3 OH266206 6.754 1.082 3.780 0.0655 0.3005 0.2336 1566TIP3 H166207 6.849 1.071 3.777 0.2564 1.5893 0.8878 1566TIP3 H266208 6.725 1.027 3.852 0.2715 -0.3271 -0.1572 1567TIP3 OH266209 1.451 3.100 8.829 -0.0964 -0.2687 0.3027 1567TIP3 H166210 1.438 3.185 8.787 0.7537 -0.2154 0.1287 1567TIP3 H266211 1.365 3.057 8.824 0.0047 -0.3626 -1.7183 1568TIP3 OH266212 6.463 9.063 9.913 0.2383 0.1381 -0.9591 1568TIP3 H166213 6.534 9.127 9.906 0.0952 0.2262 -1.5970 1568TIP3 H266214 6.394 9.097 9.856 -0.8751 0.7726 0.6764 1569TIP3 OH266215 9.826 7.872 9.900 -0.2968 0.0020 0.0319 1569TIP3 H166216 9.788 7.938 9.958 -1.9993 -0.5462 -0.4063 1569TIP3 H266217 9.846 7.920 9.820 2.3595 0.8345 1.0835 1570TIP3 OH266218 11.992 0.065 9.835 0.2332 0.0198 0.8143 1570TIP3 H166219 12.047 0.097 9.763 -2.4117 -1.3168 -2.0450 1570TIP3 H266220 12.043 12.161 9.873 1.2291 -0.0648 -0.5784 1571TIP3 OH266221 9.334 10.138 8.369 -0.1153 -0.0946 -0.5147 1571TIP3 H166222 9.383 10.061 8.399 0.3371 0.7112 0.9214 1571TIP3 H266223 9.257 10.102 8.326 -1.3671 -1.4234 2.5604 1572TIP3 OH266224 4.305 8.706 0.027 -0.1190 0.0903 -1.1448 1572TIP3 H166225 4.380 8.692 11.037 0.6230 0.0547 -0.1826 1572TIP3 H266226 4.319 8.646 0.100 0.7582 2.5517 0.7957 1573TIP3 OH266227 10.010 9.555 1.792 -0.1875 -0.5824 -0.4677 1573TIP3 H166228 9.946 9.617 1.756 1.1744 0.4341 -1.2352 1573TIP3 H266229 9.988 9.472 1.750 -1.3772 -0.4073 -0.2456 1574TIP3 OH266230 11.679 7.236 9.838 0.2292 -0.0389 -0.3584 1574TIP3 H166231 11.607 7.219 9.899 0.2257 -0.4543 -0.4794 1574TIP3 H266232 11.711 7.323 9.864 -0.6417 0.3769 -0.6370 1575TIP3 OH266233 5.702 1.820 1.958 0.6873 -0.0769 0.0335 1575TIP3 H166234 5.719 1.906 1.996 0.6699 -0.1904 0.2981 1575TIP3 H266235 5.617 1.794 1.993 -0.4200 0.8100 -1.8699 1576TIP3 OH266236 9.314 5.911 10.985 -0.3650 -0.0729 -0.0703 1576TIP3 H166237 9.249 5.857 11.030 -0.3174 -0.3694 -0.3611 1576TIP3 H266238 9.377 5.935 11.054 -0.5547 -0.1289 0.1212 1577TIP3 OH266239 9.100 11.698 7.485 -0.0194 0.1712 -0.0274 1577TIP3 H166240 9.133 11.787 7.474 0.9572 -0.3119 -1.2459 1577TIP3 H266241 9.009 11.701 7.456 0.1168 0.6993 -0.4012 1578TIP3 OH266242 9.187 7.897 1.236 0.0593 -0.2808 -0.0521 1578TIP3 H166243 9.097 7.882 1.209 -0.2587 -1.5804 1.5282 1578TIP3 H266244 9.240 7.864 1.163 -0.7514 -1.1071 -0.2880 1579TIP3 OH266245 11.535 5.605 1.293 0.8479 -0.6494 -0.1827 1579TIP3 H166246 11.629 5.589 1.285 1.3478 2.2117 -0.9536 1579TIP3 H266247 11.516 5.673 1.229 -1.9330 -1.6636 -0.5650 1580TIP3 OH266248 4.411 5.269 0.521 0.4862 -0.1270 -0.5374 1580TIP3 H166249 4.397 5.247 0.429 -3.4949 1.4474 -0.5063 1580TIP3 H266250 4.354 5.208 0.568 0.3952 0.8435 0.6422 1581TIP3 OH266251 0.347 11.277 3.192 -0.1663 -0.5968 -0.3656 1581TIP3 H166252 0.337 11.183 3.175 -2.6526 -0.8510 1.9044 1581TIP3 H266253 0.294 11.320 3.124 -2.0921 -1.0924 0.7545 1582TIP3 OH266254 7.983 10.011 0.311 -0.2009 -0.2830 0.1671 1582TIP3 H166255 8.012 10.077 0.248 -0.2254 0.5311 0.9833 1582TIP3 H266256 7.888 10.023 0.315 -0.3041 -0.9391 -0.3061 1583TIP3 OH266257 7.408 8.655 9.342 0.6636 -0.0682 0.0184 1583TIP3 H166258 7.377 8.729 9.290 0.5763 -0.5875 -0.6773 1583TIP3 H266259 7.448 8.596 9.279 -0.6292 -1.3428 0.3214 1584TIP3 OH266260 3.598 1.434 0.801 0.0293 -0.6761 -0.7600 1584TIP3 H166261 3.657 1.367 0.766 -0.2843 0.2377 -3.2246 1584TIP3 H266262 3.634 1.517 0.769 -0.0123 0.3222 1.6024 1585TIP3 OH266263 0.960 0.178 2.456 -0.4540 0.0508 -0.5605 1585TIP3 H166264 1.033 0.138 2.502 0.2462 -0.2376 -1.8762 1585TIP3 H266265 0.940 0.256 2.507 -0.9882 -1.2411 1.3053 1586TIP3 OH266266 11.015 9.921 10.622 -0.6708 -0.7162 -0.8591 1586TIP3 H166267 11.092 9.898 10.570 0.7077 0.4701 0.5648 1586TIP3 H266268 11.041 9.902 10.713 -0.7239 2.8774 0.0343 1587TIP3 OH266269 4.086 5.888 8.700 -0.0670 0.2245 -0.4999 1587TIP3 H166270 4.122 5.976 8.710 0.4345 -0.1737 1.8042 1587TIP3 H266271 3.996 5.896 8.729 -0.0037 -0.0274 -0.2321 1588TIP3 OH266272 5.147 9.751 10.629 0.3366 0.0564 -0.2711 1588TIP3 H166273 5.217 9.816 10.622 1.1770 -0.9006 -1.1966 1588TIP3 H266274 5.183 9.682 10.686 0.4367 -0.7485 -1.2684 1589TIP3 OH266275 4.033 11.742 8.892 -0.5725 0.2075 -0.5528 1589TIP3 H166276 3.947 11.712 8.921 0.3335 -0.1789 2.0356 1589TIP3 H266277 4.059 11.807 8.958 2.7400 -2.5440 1.2122 1590TIP3 OH266278 0.263 9.535 0.042 -0.3420 0.5712 -1.0926 1590TIP3 H166279 0.355 9.537 0.070 -0.1012 1.6760 -1.9056 1590TIP3 H266280 0.236 9.445 0.058 1.6080 -0.4722 -3.1035 1591TIP3 OH266281 7.326 1.102 1.403 -0.4003 -0.9096 0.2589 1591TIP3 H166282 7.279 1.156 1.467 0.7366 1.1917 -0.5714 1591TIP3 H266283 7.316 1.149 1.320 2.3851 -0.7999 -0.1135 1592TIP3 OH266284 7.750 2.348 3.245 0.2679 -0.1867 0.8678 1592TIP3 H166285 7.705 2.426 3.212 -0.3633 -0.9884 -0.1917 1592TIP3 H266286 7.840 2.357 3.212 0.1950 0.0804 0.7362 1593TIP3 OH266287 11.258 10.742 0.237 -0.1515 0.8336 -0.3401 1593TIP3 H166288 11.292 10.765 0.151 1.7476 1.9249 0.6201 1593TIP3 H266289 11.202 10.816 0.260 1.1087 1.6551 0.2262 1594TIP3 OH266290 7.376 1.844 9.400 0.1363 0.2647 0.2122 1594TIP3 H166291 7.359 1.809 9.313 1.3516 -1.3308 0.5752 1594TIP3 H266292 7.466 1.820 9.419 0.0773 1.0815 1.7009 1595TIP3 OH266293 2.529 6.166 2.366 -0.3537 0.3912 0.1184 1595TIP3 H166294 2.545 6.205 2.280 0.3578 0.2722 0.1872 1595TIP3 H266295 2.542 6.238 2.428 1.2403 0.0174 0.2663 1596TIP3 OH266296 5.137 2.120 1.007 0.5230 -0.4664 -0.4021 1596TIP3 H166297 5.205 2.188 0.998 -0.0296 0.2975 0.8687 1596TIP3 H266298 5.055 2.166 0.992 0.1246 -0.7850 0.6882 1597TIP3 OH266299 1.445 0.487 2.427 0.0784 -0.3160 0.2791 1597TIP3 H166300 1.369 0.513 2.374 0.4152 1.5164 0.6085 1597TIP3 H266301 1.420 0.403 2.466 -1.1927 -0.4460 -0.7608 1598TIP3 OH266302 3.562 10.009 0.223 0.3006 -0.5789 0.1828 1598TIP3 H166303 3.630 9.944 0.205 -0.8364 -1.9560 0.6909 1598TIP3 H266304 3.562 10.065 0.146 2.7902 0.2083 0.6556 1599TIP3 OH266305 11.317 6.825 1.255 -0.1948 -0.5235 -0.2895 1599TIP3 H166306 11.353 6.742 1.285 -0.9013 -1.2457 -1.3799 1599TIP3 H266307 11.247 6.846 1.317 0.0430 -0.6816 0.0354 1600TIP3 OH266308 3.076 1.549 0.169 -0.4286 0.2270 0.4798 1600TIP3 H166309 3.084 1.481 0.101 1.1212 1.8848 -1.1200 1600TIP3 H266310 3.049 1.628 0.121 -0.5106 1.1778 2.0144 1601TIP3 OH266311 4.761 5.815 10.068 -0.0106 -0.2535 0.8831 1601TIP3 H166312 4.787 5.834 9.978 1.8036 0.4584 1.5177 1601TIP3 H266313 4.831 5.852 10.122 -0.9989 -0.7613 2.5918 1602TIP3 OH266314 2.360 1.962 1.739 -0.8695 -0.4798 -0.3787 1602TIP3 H166315 2.308 2.042 1.749 -0.5617 -0.2196 -0.8210 1602TIP3 H266316 2.438 1.990 1.691 -0.0106 -0.7478 0.8176 1603TIP3 OH266317 3.819 1.312 9.835 -0.5309 0.8260 -0.4632 1603TIP3 H166318 3.882 1.334 9.903 0.6337 2.1494 -1.8927 1603TIP3 H266319 3.733 1.328 9.875 0.0599 0.2512 1.1011 1604TIP3 OH266320 4.419 11.642 3.828 0.3139 -0.2805 -0.4533 1604TIP3 H166321 4.409 11.576 3.896 0.6789 0.3979 0.2816 1604TIP3 H266322 4.462 11.597 3.756 -0.4940 -1.1256 -0.4284 1605TIP3 OH266323 11.726 4.223 7.997 -0.3767 0.2410 0.5064 1605TIP3 H166324 11.689 4.306 7.968 0.0321 0.2525 -0.0045 1605TIP3 H266325 11.708 4.163 7.925 -1.1163 -0.2491 1.0815 1606TIP3 OH266326 9.355 0.640 10.657 0.5222 -0.6829 0.0548 1606TIP3 H166327 9.365 0.548 10.635 -0.1318 -0.4638 -1.2570 1606TIP3 H266328 9.348 0.684 10.573 -1.5757 0.2882 0.6808 1607TIP3 OH266329 10.631 2.483 9.454 -0.2142 0.6496 -0.0616 1607TIP3 H166330 10.608 2.426 9.528 1.1302 0.2162 0.0386 1607TIP3 H266331 10.721 2.510 9.472 -1.1979 3.8963 0.5817 1608TIP3 OH266332 3.776 11.413 10.028 0.2453 -0.4286 0.2586 1608TIP3 H166333 3.733 11.383 9.948 0.4785 -0.3034 0.0853 1608TIP3 H266334 3.758 11.344 10.092 0.8381 -0.9905 -0.1594 1609TIP3 OH266335 5.140 11.717 0.885 0.0174 -0.2400 -0.3745 1609TIP3 H166336 5.103 11.805 0.895 0.3958 -0.0604 -0.5128 1609TIP3 H266337 5.156 11.688 0.975 -2.9784 -1.4472 -0.1410 1610TIP3 OH266338 6.563 0.735 3.900 0.1884 -0.6852 -0.1945 1610TIP3 H166339 6.599 0.824 3.897 -1.2807 -0.0207 0.4139 1610TIP3 H266340 6.577 0.706 3.989 -0.3735 -0.5760 -0.0621 1611TIP3 OH266341 11.969 6.341 2.429 -0.2160 0.3714 0.0638 1611TIP3 H166342 11.940 6.320 2.518 -1.1400 -0.7713 -0.4782 1611TIP3 H266343 11.965 6.436 2.424 0.2298 0.4805 1.3574 1612TIP3 OH266344 9.099 8.048 8.083 0.4323 0.3704 -0.3100 1612TIP3 H166345 9.091 8.140 8.058 -0.9953 0.0566 -1.1015 1612TIP3 H266346 9.068 7.999 8.006 1.0572 -0.7787 0.1369 1613TIP3 OH266347 1.644 2.441 1.762 0.0518 0.0251 0.2058 1613TIP3 H166348 1.697 2.517 1.739 1.9395 -1.5404 -0.9995 1613TIP3 H266349 1.669 2.374 1.697 -1.8792 -1.4717 0.9044 1614TIP3 OH266350 8.747 10.162 8.621 0.2532 -0.0502 -0.6383 1614TIP3 H166351 8.694 10.237 8.593 0.1102 0.5605 1.1623 1614TIP3 H266352 8.824 10.164 8.564 -0.3110 0.7248 -1.4075 1615TIP3 OH266353 8.186 5.404 1.824 0.4082 -0.2521 -0.5667 1615TIP3 H166354 8.123 5.467 1.792 -0.9832 -1.8661 -1.1739 1615TIP3 H266355 8.183 5.412 1.920 -0.5732 -0.1768 -0.6016 1616TIP3 OH266356 2.071 7.310 10.908 -0.0799 0.2554 -0.4729 1616TIP3 H166357 2.012 7.371 10.863 -1.6097 -0.5498 0.3602 1616TIP3 H266358 2.071 7.339 10.999 1.3190 0.5982 -0.5573 1617TIP3 OH266359 1.414 0.991 3.303 0.2989 -0.5603 -0.3138 1617TIP3 H166360 1.378 1.063 3.253 -0.5417 0.6239 1.8535 1617TIP3 H266361 1.489 1.028 3.349 -1.0316 -0.5082 2.0175 1618TIP3 OH266362 2.923 11.805 1.576 0.7208 -0.2780 -0.1412 1618TIP3 H166363 2.894 11.838 1.491 -2.1018 -1.5387 0.2301 1618TIP3 H266364 2.896 11.872 1.638 2.7117 0.6056 -0.1381 1619TIP3 OH266365 0.891 1.706 0.878 -0.0620 -0.0673 -0.3396 1619TIP3 H166366 0.950 1.631 0.878 0.5495 0.3762 1.0182 1619TIP3 H266367 0.847 1.703 0.963 2.4437 2.8818 1.3041 1620TIP3 OH266368 7.999 9.042 2.429 -0.1422 -0.3674 -0.3983 1620TIP3 H166369 7.941 9.083 2.365 0.8750 1.0351 -0.4789 1620TIP3 H266370 8.079 9.021 2.380 0.4537 0.2456 0.2805 1621TIP3 OH266371 11.707 3.184 2.579 0.4053 -0.2052 0.1085 1621TIP3 H166372 11.626 3.198 2.629 -0.3648 -1.0873 -0.8460 1621TIP3 H266373 11.738 3.272 2.558 0.0315 0.1528 1.0158 1622TIP3 OH266374 3.660 2.584 4.119 -0.7823 0.2283 -0.2870 1622TIP3 H166375 3.584 2.527 4.136 -0.2759 -0.6108 -0.7621 1622TIP3 H266376 3.735 2.531 4.146 -0.4179 1.5422 1.4429 1623TIP3 OH266377 11.994 1.299 0.947 0.5350 -0.1255 -0.2789 1623TIP3 H166378 12.064 1.342 0.898 1.1703 0.4913 1.0906 1623TIP3 H266379 12.016 1.206 0.942 1.6166 0.0672 0.2834 1624TIP3 OH266380 4.402 11.241 0.731 0.2148 -0.0442 0.0944 1624TIP3 H166381 4.476 11.198 0.690 -1.0516 -0.9482 -1.3716 1624TIP3 H266382 4.354 11.170 0.774 -1.6429 -0.1234 -1.9473 1625TIP3 OH266383 9.581 3.474 9.249 0.6850 -0.6565 -0.2465 1625TIP3 H166384 9.618 3.550 9.295 -0.4011 1.4716 -2.6002 1625TIP3 H266385 9.641 3.458 9.177 0.3252 -1.3309 -0.4031 1626TIP3 OH266386 3.923 7.594 10.701 -0.7442 -0.1493 -0.3826 1626TIP3 H166387 3.858 7.645 10.652 -2.0441 -1.1202 0.2476 1626TIP3 H266388 3.877 7.512 10.723 -0.0777 0.0510 2.0334 1627TIP3 OH266389 1.480 7.317 0.327 -0.5417 -0.1659 0.7076 1627TIP3 H166390 1.415 7.385 0.310 1.7295 2.1695 0.8600 1627TIP3 H266391 1.507 7.331 0.418 0.0396 -1.2341 0.7188 1628TIP3 OH266392 9.333 3.701 0.644 0.0163 -0.2819 0.1627 1628TIP3 H166393 9.304 3.650 0.719 -2.8291 0.0172 -0.6047 1628TIP3 H266394 9.314 3.792 0.668 3.5089 0.3779 0.8748 1629TIP3 OH266395 0.556 4.960 1.229 -0.4798 -0.2181 -0.7084 1629TIP3 H166396 0.632 4.948 1.286 -0.3669 -1.0729 -1.0251 1629TIP3 H266397 0.594 4.976 1.142 -0.6466 -0.8431 -0.9065 1630TIP3 OH266398 9.897 8.590 2.292 0.3887 0.2736 0.6067 1630TIP3 H166399 9.957 8.642 2.239 -1.5025 2.8702 0.8100 1630TIP3 H266400 9.888 8.639 2.373 -1.2008 -0.5686 0.9846 1631TIP3 OH266401 4.802 6.589 8.380 -0.4754 -0.2270 -0.1794 1631TIP3 H166402 4.809 6.662 8.441 1.5458 -0.7561 0.2935 1631TIP3 H266403 4.716 6.551 8.397 -1.3747 1.7190 -0.1158 1632TIP3 OH266404 6.288 0.443 1.680 0.6144 0.0628 -0.4553 1632TIP3 H166405 6.210 0.387 1.682 1.1772 -0.7225 -0.1985 1632TIP3 H266406 6.304 0.459 1.587 2.6394 -3.3596 -0.8670 1633TIP3 OH266407 12.070 10.020 10.219 0.7440 -1.0393 -0.7297 1633TIP3 H166408 12.050 10.008 10.126 1.2218 -0.6978 -0.8803 1633TIP3 H266409 12.100 9.934 10.249 0.4962 -1.1738 -0.8679 1634TIP3 OH266410 2.736 7.002 9.395 -0.6268 0.0904 0.0379 1634TIP3 H166411 2.712 7.066 9.462 0.0636 -0.1726 0.5409 1634TIP3 H266412 2.831 6.994 9.401 -0.7610 -1.5870 0.5377 1635TIP3 OH266413 10.269 7.887 7.732 0.2456 -0.1414 0.1348 1635TIP3 H166414 10.270 7.864 7.825 1.5236 0.5237 0.3054 1635TIP3 H266415 10.199 7.952 7.725 0.7759 0.5272 0.8238 1636TIP3 OH266416 12.041 2.950 2.822 0.2750 -0.2666 -0.4125 1636TIP3 H166417 12.047 2.901 2.904 1.9492 -0.7001 -0.7513 1636TIP3 H266418 11.948 2.966 2.810 -0.0820 -1.0993 1.0451 1637TIP3 OH266419 3.288 2.810 9.182 -0.2484 -0.0370 -0.2966 1637TIP3 H166420 3.370 2.772 9.150 0.1324 -0.2098 0.8464 1637TIP3 H266421 3.254 2.859 9.107 0.5665 -0.4975 -0.9878 1638TIP3 OH266422 4.381 3.776 10.774 -0.2532 -0.0544 0.4884 1638TIP3 H166423 4.371 3.689 10.738 -0.8641 -0.5710 1.8451 1638TIP3 H266424 4.450 3.767 10.841 -1.1924 0.1998 1.5193 1639TIP3 OH266425 1.890 5.313 2.290 -0.1243 -0.1045 -0.0709 1639TIP3 H166426 1.831 5.247 2.253 0.5954 -0.4473 -0.6308 1639TIP3 H266427 1.874 5.392 2.238 -0.8139 0.1037 0.4434 1640TIP3 OH266428 6.748 10.651 10.824 -0.0858 -0.4720 0.4691 1640TIP3 H166429 6.742 10.587 10.896 0.2084 0.0116 0.9299 1640TIP3 H266430 6.838 10.642 10.792 -0.2973 -0.8775 -0.0259 1641TIP3 OH266431 4.728 5.454 8.934 0.1099 0.1865 0.2208 1641TIP3 H166432 4.803 5.513 8.928 0.2554 0.0632 0.7594 1641TIP3 H266433 4.729 5.423 9.025 -1.2244 1.0092 0.5423 1642TIP3 OH266434 5.843 7.752 3.804 0.3579 -0.5415 0.2078 1642TIP3 H166435 5.768 7.799 3.838 1.3723 0.9305 0.4927 1642TIP3 H266436 5.826 7.743 3.710 -0.4825 -0.8441 0.3834 1643TIP3 OH266437 7.577 11.546 0.226 -0.8431 0.2281 0.1283 1643TIP3 H166438 7.486 11.567 0.203 -0.3691 0.3044 -1.9072 1643TIP3 H266439 7.624 11.629 0.214 -0.6997 0.6080 2.7316 1644TIP3 OH266440 10.078 11.574 3.939 -0.1643 0.0876 -1.2526 1644TIP3 H166441 10.103 11.483 3.950 -0.6330 -0.0892 -1.6426 1644TIP3 H266442 9.983 11.575 3.951 -0.1144 0.5918 -0.8208 1645TIP3 OH266443 12.089 4.972 10.669 -1.1944 0.0890 0.2078 1645TIP3 H166444 12.166 5.023 10.692 -1.1581 -0.4450 1.3376 1645TIP3 H266445 12.123 4.895 10.622 -0.9401 -0.5889 1.4672 1646TIP3 OH266446 4.441 5.571 7.824 0.2642 0.1206 0.3050 1646TIP3 H166447 4.414 5.611 7.906 -1.4949 1.7584 -0.9745 1646TIP3 H266448 4.359 5.558 7.776 1.1567 -1.6330 -0.8536 1647TIP3 OH266449 3.964 9.264 7.342 0.2029 0.6352 -0.3199 1647TIP3 H166450 3.978 9.358 7.344 -0.0676 0.6773 1.6636 1647TIP3 H266451 4.052 9.226 7.344 0.2873 0.8360 -0.2649 1648TIP3 OH266452 10.843 3.647 1.132 0.2649 -0.4015 0.3158 1648TIP3 H166453 10.924 3.621 1.087 -0.1583 -1.5783 0.1885 1648TIP3 H266454 10.872 3.689 1.212 1.0187 -1.0935 0.4205 1649TIP3 OH266455 7.568 2.988 2.496 0.0022 -0.0581 -0.2949 1649TIP3 H166456 7.516 2.918 2.457 -1.7060 0.5045 0.8660 1649TIP3 H266457 7.504 3.048 2.534 1.4779 1.1383 0.4440 1650TIP3 OH266458 2.990 8.934 9.479 0.2006 0.3698 0.0478 1650TIP3 H166459 2.943 9.006 9.521 -1.5171 -0.3331 -0.5549 1650TIP3 H266460 3.041 8.976 9.410 -1.9719 0.9617 -1.3227 1651TIP3 OH266461 0.980 11.769 7.473 -0.6293 -0.5863 -0.2661 1651TIP3 H166462 1.014 11.738 7.389 -0.3743 -0.0987 -0.3470 1651TIP3 H266463 0.885 11.767 7.462 -0.5875 0.3299 -0.8934 1652TIP3 OH266464 5.818 0.914 10.496 0.0295 0.0777 -0.0433 1652TIP3 H166465 5.809 0.997 10.543 1.3462 0.7394 -0.8858 1652TIP3 H266466 5.869 0.858 10.555 -0.6863 -0.0731 0.4415 1653TIP3 OH266467 10.551 10.899 10.812 -0.0588 -0.7117 -0.4894 1653TIP3 H166468 10.538 10.887 10.906 2.0784 0.9088 0.1072 1653TIP3 H266469 10.616 10.832 10.788 -0.1395 -0.7228 -0.6802 1654TIP3 OH266470 0.033 9.164 9.583 -0.2612 0.5829 -0.2456 1654TIP3 H166471 12.155 9.142 9.664 2.5816 2.7198 2.1924 1654TIP3 H266472 12.145 9.229 9.541 -1.7106 -0.4399 -0.0060 1655TIP3 OH266473 6.588 11.324 8.801 0.8383 0.7595 0.7770 1655TIP3 H166474 6.613 11.352 8.713 -1.9021 -1.3283 -0.8394 1655TIP3 H266475 6.666 11.280 8.836 1.2751 -0.5720 -1.6677 1656TIP3 OH266476 8.572 9.586 9.678 1.1415 -0.5731 0.2327 1656TIP3 H166477 8.546 9.549 9.593 2.6910 -0.7497 -0.1925 1656TIP3 H266478 8.489 9.610 9.719 0.3503 -0.3242 -1.3984 1657TIP3 OH266479 7.711 9.085 1.060 -0.5153 -0.0447 0.2247 1657TIP3 H166480 7.710 9.037 0.977 -1.1196 0.1483 0.1148 1657TIP3 H266481 7.747 9.023 1.123 1.9012 0.4486 -0.5510 1658TIP3 OH266482 7.850 7.527 10.538 -0.1425 0.6718 0.0685 1658TIP3 H166483 7.888 7.491 10.618 0.2226 2.0700 0.5466 1658TIP3 H266484 7.926 7.552 10.485 -0.3850 1.3126 0.0191 1659TIP3 OH266485 2.455 3.054 10.360 1.0100 0.1414 -0.0032 1659TIP3 H166486 2.386 3.111 10.393 2.0002 0.2871 2.0063 1659TIP3 H266487 2.445 3.056 10.265 -1.8906 -0.1005 0.2114 1660TIP3 OH266488 8.480 0.359 3.329 -0.1797 -0.3992 0.7230 1660TIP3 H166489 8.445 0.314 3.251 -1.3206 -0.3004 1.1509 1660TIP3 H266490 8.547 0.417 3.295 0.5893 -1.6486 0.0259 1661TIP3 OH266491 3.735 10.866 9.577 -0.2102 -0.1600 -0.2565 1661TIP3 H166492 3.742 10.831 9.666 1.7010 -1.4764 -0.8505 1661TIP3 H266493 3.658 10.824 9.540 -0.3462 -0.4979 0.4077 1662TIP3 OH266494 8.557 10.859 9.503 0.3338 -0.1652 0.0111 1662TIP3 H166495 8.554 10.840 9.409 1.8774 -2.4788 0.3357 1662TIP3 H266496 8.527 10.778 9.544 0.9416 0.3435 1.5193 1663TIP3 OH266497 5.322 10.117 10.336 0.7408 0.1406 0.0736 1663TIP3 H166498 5.303 10.126 10.429 1.2249 -0.3737 0.2292 1663TIP3 H266499 5.286 10.196 10.296 1.8868 1.1237 0.9105 1664TIP3 OH266500 7.863 11.103 8.075 0.2659 0.3316 0.0519 1664TIP3 H166501 7.769 11.116 8.092 0.3962 1.4516 -0.0209 1664TIP3 H266502 7.870 11.010 8.055 -0.9574 0.3680 -0.6772 1665TIP3 OH266503 4.949 1.016 3.968 -0.1721 0.0662 -0.0933 1665TIP3 H166504 4.982 1.012 4.058 0.4996 -0.1231 -0.3482 1665TIP3 H266505 5.026 1.002 3.913 -0.9186 -2.1066 -0.6908 1666TIP3 OH266506 4.420 11.820 1.034 0.6007 -0.0197 -0.9628 1666TIP3 H166507 4.356 11.750 1.047 1.2263 -0.4572 -0.0783 1666TIP3 H266508 4.486 11.781 0.977 1.5113 -0.5564 0.4067 1667TIP3 OH266509 5.578 2.101 3.577 -0.8293 -0.6917 -0.5453 1667TIP3 H166510 5.608 2.175 3.524 2.0450 -1.2533 0.0995 1667TIP3 H266511 5.519 2.053 3.519 -1.2354 1.0385 -1.6572 1668TIP3 OH266512 5.631 0.010 2.457 -0.1764 0.5280 0.1905 1668TIP3 H166513 5.705 0.033 2.400 -0.6614 0.2098 -0.5896 1668TIP3 H266514 5.638 12.084 2.469 -1.7691 0.0723 -1.8657 1669TIP3 OH266515 3.894 9.776 7.879 0.7967 0.4299 0.3057 1669TIP3 H166516 3.985 9.804 7.891 1.0327 -0.9477 2.0896 1669TIP3 H266517 3.858 9.773 7.967 -0.5794 -0.3585 -0.2551 1670TIP3 OH266518 7.661 5.622 9.200 0.1422 -0.2703 -0.0622 1670TIP3 H166519 7.575 5.635 9.239 1.2605 -2.1301 3.4629 1670TIP3 H266520 7.710 5.702 9.223 -0.0892 0.0021 -0.4933 1671TIP3 OH266521 5.436 9.004 3.654 0.1913 -1.1305 0.1404 1671TIP3 H166522 5.495 9.059 3.706 -0.6889 -0.1401 0.1196 1671TIP3 H266523 5.370 8.974 3.717 -1.7016 1.2139 -0.5629 1672TIP3 OH266524 3.849 0.108 0.960 0.0341 0.5814 0.0424 1672TIP3 H166525 3.835 0.172 1.030 0.4323 -0.5409 1.1956 1672TIP3 H266526 3.945 0.104 0.951 -0.0041 0.4561 -0.3166 1673TIP3 OH266527 10.526 1.451 9.180 0.3317 0.6383 -0.7011 1673TIP3 H166528 10.516 1.373 9.125 0.5324 -1.4989 2.0561 1673TIP3 H266529 10.619 1.472 9.177 -0.0225 2.3148 -3.2321 1674TIP3 OH266530 2.360 5.473 9.800 -0.1028 0.1431 -0.4536 1674TIP3 H166531 2.449 5.450 9.775 -0.4866 0.5843 -2.3844 1674TIP3 H266532 2.314 5.483 9.717 -2.6731 -2.6884 0.4283 1675TIP3 OH266533 3.312 11.380 2.688 0.0552 -0.6175 0.2713 1675TIP3 H166534 3.325 11.474 2.692 0.3151 -0.5017 -2.1161 1675TIP3 H266535 3.381 11.343 2.744 -0.7808 0.5898 2.1957 1676TIP3 OH266536 2.129 6.243 9.838 0.5044 0.7706 -0.2330 1676TIP3 H166537 2.133 6.298 9.760 2.7775 0.9378 -0.0790 1676TIP3 H266538 2.152 6.155 9.806 2.3373 1.0067 0.3281 1677TIP3 OH266539 11.652 10.628 2.684 -0.0463 -0.7737 0.4655 1677TIP3 H166540 11.580 10.690 2.678 1.1292 0.5832 -0.1497 1677TIP3 H266541 11.656 10.587 2.598 1.3397 0.8452 -0.2880 1678TIP3 OH266542 2.514 9.526 0.714 -0.3092 0.0470 -0.2591 1678TIP3 H166543 2.486 9.443 0.675 0.7069 -1.5774 2.2491 1678TIP3 H266544 2.604 9.538 0.682 0.4810 -1.2230 1.3293 1679TIP3 OH266545 8.592 3.396 1.132 0.2143 -0.4615 0.0826 1679TIP3 H166546 8.543 3.464 1.086 -1.6850 -0.5901 1.7905 1679TIP3 H266547 8.536 3.318 1.128 0.5832 -0.8280 1.4512 1680TIP3 OH266548 9.038 9.198 0.861 -0.5614 -0.1642 0.2932 1680TIP3 H166549 9.094 9.147 0.803 0.1769 1.2967 -0.3156 1680TIP3 H266550 8.978 9.245 0.803 -0.3345 0.7051 0.7344 1681TIP3 OH266551 1.246 5.698 10.966 0.5381 0.5525 -0.1412 1681TIP3 H166552 1.332 5.656 10.967 0.1602 -0.3369 2.2741 1681TIP3 H266553 1.260 5.782 10.923 2.4478 0.1410 -0.3946 1682TIP3 OH266554 6.267 5.693 8.468 -0.3150 -0.2447 -0.3978 1682TIP3 H166555 6.276 5.679 8.562 0.2400 0.5053 -0.3350 1682TIP3 H266556 6.353 5.671 8.432 0.3739 2.1665 -0.3842 1683TIP3 OH266557 7.148 9.332 1.085 0.1105 -0.2677 0.0650 1683TIP3 H166558 7.067 9.362 1.046 -0.7293 -1.0569 1.1464 1683TIP3 H266559 7.122 9.267 1.150 1.5716 -0.2974 0.6843 1684TIP3 OH266560 11.927 2.941 7.576 -0.1356 0.6053 0.5590 1684TIP3 H166561 11.874 2.877 7.528 0.7983 0.5105 -0.3705 1684TIP3 H266562 11.907 3.025 7.534 1.3642 0.3973 -0.6325 1685TIP3 OH266563 7.472 5.093 10.268 0.1314 0.7860 0.5030 1685TIP3 H166564 7.501 5.102 10.177 -0.1658 1.4323 0.4618 1685TIP3 H266565 7.457 5.183 10.297 0.8431 0.6352 1.4012 1686TIP3 OH266566 8.082 1.712 10.249 -0.4647 -0.1295 -0.4892 1686TIP3 H166567 8.050 1.626 10.278 0.1232 -0.4791 -0.8569 1686TIP3 H266568 8.069 1.711 10.154 -0.5229 0.2181 -0.4851 1687TIP3 OH266569 3.557 0.169 9.464 0.0083 0.3884 -0.6378 1687TIP3 H166570 3.537 0.188 9.372 -3.1626 0.7959 -0.0020 1687TIP3 H266571 3.508 0.090 9.483 0.2482 0.5682 0.8215 1688TIP3 OH266572 10.638 11.439 1.204 -0.8006 0.4667 0.2378 1688TIP3 H166573 10.698 11.513 1.201 -0.7013 0.3852 0.1370 1688TIP3 H266574 10.684 11.370 1.154 -0.2600 -0.1277 1.5184 1689TIP3 OH266575 8.221 11.758 0.180 0.4935 0.0182 -0.2247 1689TIP3 H166576 8.131 11.793 0.185 0.5718 0.0553 1.3169 1689TIP3 H266577 8.219 11.680 0.235 0.7405 -1.5875 -2.3828 1690TIP3 OH266578 4.627 4.884 2.019 -0.1023 -0.0679 0.4104 1690TIP3 H166579 4.593 4.811 2.071 0.3690 -1.7443 -1.5156 1690TIP3 H266580 4.721 4.881 2.032 -0.1790 1.1766 1.4757 1691TIP3 OH266581 10.490 4.322 9.628 -0.1285 -0.2190 0.7698 1691TIP3 H166582 10.481 4.241 9.579 1.1030 0.4045 -0.5691 1691TIP3 H266583 10.455 4.389 9.569 3.1237 0.8190 -0.2411 1692TIP3 OH266584 10.978 8.384 1.176 -0.6460 0.0405 0.5670 1692TIP3 H166585 11.031 8.314 1.213 -2.0756 -1.1488 0.4693 1692TIP3 H266586 11.035 8.460 1.176 1.2776 -1.3201 -0.1606 1693TIP3 OH266587 6.438 8.009 10.150 0.1427 -0.6177 -0.0843 1693TIP3 H166588 6.496 8.081 10.123 0.4063 -0.2151 1.4366 1693TIP3 H266589 6.367 8.052 10.198 0.7479 -1.3937 1.5896 1694TIP3 OH266590 6.260 11.290 2.214 -0.1933 -0.3991 -0.6047 1694TIP3 H166591 6.267 11.383 2.236 0.4105 -0.1335 -1.8601 1694TIP3 H266592 6.257 11.287 2.119 -0.4683 -1.6598 -0.5773 1695TIP3 OH266593 9.197 1.365 2.190 -0.1888 -0.0062 0.6817 1695TIP3 H166594 9.286 1.372 2.154 0.1124 0.3848 1.4973 1695TIP3 H266595 9.166 1.455 2.193 -1.5534 -0.3073 -1.8851 1696TIP3 OH266596 8.574 10.360 8.485 0.0310 0.8062 0.4863 1696TIP3 H166597 8.517 10.436 8.490 0.0466 1.0352 -1.8024 1696TIP3 H266598 8.559 10.324 8.398 0.6385 -1.3529 1.1920 1697TIP3 OH266599 11.380 2.474 0.406 0.0227 -0.0410 0.5618 1697TIP3 H166600 11.428 2.456 0.326 -2.5106 0.2980 -1.1465 1697TIP3 H266601 11.413 2.558 0.436 -1.0364 1.3306 -1.8684 1698TIP3 OH266602 3.286 7.571 11.024 -0.6143 -0.3048 -0.5163 1698TIP3 H166603 3.259 7.551 0.046 -0.3501 -0.0184 -0.3700 1698TIP3 H266604 3.378 7.594 11.032 -0.5339 -0.4976 -0.8960 1699TIP3 OH266605 3.895 1.329 6.973 -0.3628 -0.4550 0.1366 1699TIP3 H166606 3.859 1.408 6.933 2.1578 0.0682 -1.3166 1699TIP3 H266607 3.970 1.360 7.024 0.3842 -1.8163 -0.0743 1700TIP3 OH266608 11.880 0.300 1.260 0.3133 -0.1786 0.1718 1700TIP3 H166609 11.922 0.293 1.174 -1.0111 -1.3995 -0.4212 1700TIP3 H266610 11.788 0.318 1.240 0.2072 0.7807 1.3901 1701TIP3 OH266611 11.820 5.445 1.401 -0.3564 -0.2532 0.0481 1701TIP3 H166612 11.854 5.514 1.344 -0.4815 -0.1667 0.0766 1701TIP3 H266613 11.870 5.453 1.482 -0.5046 -0.0684 0.1221 1702TIP3 OH266614 5.265 0.457 2.014 0.3656 0.2231 0.0091 1702TIP3 H166615 5.327 0.504 2.070 -0.5371 -0.1750 1.4172 1702TIP3 H266616 5.198 0.522 1.992 -0.7590 -0.2622 1.7642 1703TIP3 OH266617 11.725 9.374 9.368 0.1709 0.0981 0.2065 1703TIP3 H166618 11.771 9.444 9.322 0.6705 -0.2585 0.1503 1703TIP3 H266619 11.709 9.408 9.455 0.2807 0.3365 0.1334 1704TIP3 OH266620 7.698 0.125 10.585 0.2350 0.7368 0.0734 1704TIP3 H166621 7.718 0.098 10.674 0.0139 -1.7318 -0.5436 1704TIP3 H266622 7.603 0.138 10.584 -0.3102 -2.4509 -0.4566 1705TIP3 OH266623 9.961 9.972 3.627 -0.0740 0.0221 -0.0474 1705TIP3 H166624 9.897 10.021 3.576 -2.0409 -2.8123 -0.5912 1705TIP3 H266625 9.926 9.974 3.717 1.3051 1.7527 0.5140 1706TIP3 OH266626 7.103 1.702 9.340 0.1497 -0.1800 0.0266 1706TIP3 H166627 7.083 1.679 9.431 -1.5553 2.4353 0.4225 1706TIP3 H266628 7.165 1.774 9.347 1.3961 -1.1272 -0.9717 1707TIP3 OH266629 10.959 0.317 8.298 -0.7350 0.2676 0.2515 1707TIP3 H166630 10.913 0.371 8.362 0.7312 1.0839 0.6667 1707TIP3 H266631 11.050 0.349 8.300 0.4005 -2.6618 1.0437 1708TIP3 OH266632 9.566 10.364 9.222 -0.3935 0.0526 -0.0461 1708TIP3 H166633 9.595 10.444 9.265 0.3707 0.7534 -1.7629 1708TIP3 H266634 9.506 10.323 9.285 -1.7816 2.5680 0.4271 1709TIP3 OH266635 0.455 8.291 1.890 -0.2295 -0.1634 0.4092 1709TIP3 H166636 0.453 8.270 1.983 -0.6595 -2.1765 -0.0123 1709TIP3 H266637 0.540 8.333 1.876 -0.8837 1.8620 1.9893 1710TIP3 OH266638 9.932 0.413 7.147 -0.0865 0.0199 -0.5443 1710TIP3 H166639 9.981 0.382 7.223 0.1309 0.6853 -0.4114 1710TIP3 H266640 9.978 0.374 7.072 -0.1478 -0.4300 -0.3487 1711TIP3 OH266641 5.510 2.627 1.303 0.9702 0.0377 0.4003 1711TIP3 H166642 5.470 2.558 1.251 0.2809 1.7120 -1.4069 1711TIP3 H266643 5.593 2.590 1.332 0.5984 -1.5540 -0.4535 1712TIP3 OH266644 6.800 10.005 10.876 0.2693 -0.1525 -0.4753 1712TIP3 H166645 6.760 10.029 10.959 1.8144 -2.0685 0.9264 1712TIP3 H266646 6.727 9.982 10.818 -0.7714 -1.1857 1.1845 1713TIP3 OH266647 11.394 7.983 0.728 -0.1268 -0.0791 0.2156 1713TIP3 H166648 11.322 8.047 0.728 0.7339 0.9252 0.2672 1713TIP3 H266649 11.376 7.927 0.803 -0.0391 1.1401 1.1864 1714TIP3 OH266650 1.284 2.431 0.785 0.1405 -0.4653 -0.1705 1714TIP3 H166651 1.276 2.352 0.839 -2.1985 -1.6802 -2.0654 1714TIP3 H266652 1.303 2.397 0.697 0.0369 1.1376 -0.8410 1715TIP3 OH266653 3.457 10.356 1.372 -0.5681 -0.0607 -0.1859 1715TIP3 H166654 3.438 10.437 1.324 -0.0851 -0.0679 -0.4014 1715TIP3 H266655 3.388 10.295 1.346 -1.7808 0.7204 1.0925 1716TIP3 OH266656 10.400 10.769 0.003 -0.1527 -0.1666 -0.6055 1716TIP3 H166657 10.407 10.778 0.098 1.7472 0.8121 -0.7711 1716TIP3 H266658 10.432 10.681 11.053 3.9351 1.0950 -0.5616 1717TIP3 OH266659 1.391 3.599 10.155 -0.0371 -0.7864 0.4290 1717TIP3 H166660 1.362 3.585 10.065 0.6009 1.4706 -0.1860 1717TIP3 H266661 1.393 3.511 10.193 2.7121 -2.2884 -2.6885 1718TIP3 OH266662 2.670 6.054 9.002 0.1587 -0.2760 0.1536 1718TIP3 H166663 2.594 6.084 9.051 -0.1251 -0.5727 -0.0879 1718TIP3 H266664 2.708 6.133 8.965 0.7053 0.0047 1.3058 1719TIP3 OH266665 9.895 10.901 9.525 -0.7065 0.0547 0.3745 1719TIP3 H166666 9.940 10.945 9.597 -0.3162 -3.1816 2.2599 1719TIP3 H266667 9.941 10.817 9.515 -2.3089 -0.6414 -2.0386 1720TIP3 OH266668 11.854 2.534 8.983 0.3800 -0.0103 0.0153 1720TIP3 H166669 11.938 2.521 9.026 0.0120 0.5973 0.9766 1720TIP3 H266670 11.795 2.473 9.027 0.6660 -1.7010 -1.8409 1721TIP3 OH266671 1.683 8.660 2.366 0.7984 0.0914 -0.3184 1721TIP3 H166672 1.634 8.742 2.371 0.8152 0.0472 1.0304 1721TIP3 H266673 1.617 8.592 2.376 0.9338 -0.0218 -0.1843 1722TIP3 OH266674 3.902 2.318 2.050 0.2546 -0.0578 0.2520 1722TIP3 H166675 3.838 2.270 2.102 0.5519 -0.0866 0.5897 1722TIP3 H266676 3.877 2.410 2.062 -0.7144 -0.1406 -0.9121 1723TIP3 OH266677 1.573 3.767 10.724 0.2372 0.5149 0.6212 1723TIP3 H166678 1.543 3.812 10.802 -0.1625 0.7494 0.3361 1723TIP3 H266679 1.572 3.835 10.656 -0.9071 -0.0475 0.0584 1724TIP3 OH266680 9.858 7.329 0.803 0.5635 -0.2771 -0.6220 1724TIP3 H166681 9.833 7.420 0.783 -0.0152 -0.2500 0.1833 1724TIP3 H266682 9.949 7.323 0.773 0.5138 0.4761 -0.9685 1725TIP3 OH266683 11.009 5.460 0.216 0.0879 -0.1715 0.1888 1725TIP3 H166684 11.007 5.475 0.121 0.1889 0.2970 0.2591 1725TIP3 H266685 11.002 5.365 0.225 -1.4150 -0.1200 -0.2394 1726TIP3 OH266686 4.412 1.272 9.471 0.1405 0.7894 -0.4700 1726TIP3 H166687 4.446 1.361 9.469 -1.2422 1.3383 -0.8043 1726TIP3 H266688 4.368 1.264 9.555 0.2725 0.4040 -0.4319 1727TIP3 OH266689 11.870 0.588 10.108 -0.5909 -0.0435 -0.0798 1727TIP3 H166690 11.909 0.577 10.195 -2.2859 -1.5406 0.5462 1727TIP3 H266691 11.841 0.679 10.106 1.5633 0.7003 -0.0311 1728TIP3 OH266692 1.061 5.571 9.737 -0.5240 -0.0484 -0.0182 1728TIP3 H166693 1.090 5.564 9.646 -0.7884 0.3599 -0.1374 1728TIP3 H266694 1.139 5.553 9.789 -0.1413 0.6982 -0.3321 1729TIP3 OH266695 8.352 1.700 10.344 -0.3336 -0.0903 -0.1355 1729TIP3 H166696 8.395 1.655 10.272 1.1169 -2.0702 1.8580 1729TIP3 H266697 8.279 1.746 10.303 1.7502 0.7768 -3.1790 1730TIP3 OH266698 9.157 11.221 8.844 0.7477 0.1023 0.0613 1730TIP3 H166699 9.169 11.137 8.888 -0.3918 0.3754 0.9265 1730TIP3 H266700 9.161 11.200 8.750 -0.9190 -1.1713 0.2293 1731TIP3 OH266701 3.489 5.574 1.838 -0.2587 0.7842 0.1600 1731TIP3 H166702 3.518 5.541 1.753 0.8866 -0.6413 1.0626 1731TIP3 H266703 3.435 5.504 1.874 0.5508 0.7156 1.2654 1732TIP3 OH266704 10.406 1.286 0.798 -0.6936 0.3442 -0.1618 1732TIP3 H166705 10.396 1.193 0.780 -2.2457 0.4496 0.0149 1732TIP3 H266706 10.333 1.328 0.753 1.2258 1.7949 -2.1966 1733TIP3 OH266707 0.618 0.441 2.914 -0.0221 -0.0057 0.0458 1733TIP3 H166708 0.587 0.488 2.836 0.4275 -1.4580 -1.0586 1733TIP3 H266709 0.710 0.421 2.894 0.2425 0.0356 1.1805 1734TIP3 OH266710 1.443 8.470 2.734 0.1888 0.0818 0.1459 1734TIP3 H166711 1.453 8.494 2.826 0.5994 -1.5410 0.5530 1734TIP3 H266712 1.412 8.550 2.692 0.9732 1.1500 1.4981 1735TIP3 OH266713 2.374 2.057 0.766 -0.0469 -0.0284 0.2994 1735TIP3 H166714 2.421 2.104 0.835 0.9264 0.6206 -0.7755 1735TIP3 H266715 2.440 2.038 0.700 -0.8355 -1.2013 -0.1801 1736TIP3 OH266716 11.906 8.909 9.427 0.4833 -0.1649 0.3850 1736TIP3 H166717 11.826 8.949 9.462 -1.1842 -2.7984 -0.1306 1736TIP3 H266718 11.948 8.979 9.376 -3.0021 0.6155 -1.7582 1737TIP3 OH266719 11.394 2.969 8.863 0.2183 0.0394 0.5393 1737TIP3 H166720 11.451 2.931 8.797 0.4451 -0.6677 1.1365 1737TIP3 H266721 11.316 2.997 8.814 0.4141 -0.4033 -0.0304 1738TIP3 OH266722 4.103 0.725 10.307 -0.5802 0.4578 -0.0807 1738TIP3 H166723 4.088 0.777 10.386 -0.7375 -0.1145 0.2754 1738TIP3 H266724 4.045 0.764 10.242 -1.0553 0.4310 0.3171 1739TIP3 OH266725 0.541 5.773 9.984 -0.5274 -0.2741 0.0852 1739TIP3 H166726 0.583 5.689 9.961 -1.6790 -0.6865 -0.6247 1739TIP3 H266727 0.468 5.748 10.040 -1.4146 0.1413 -0.8464 1740TIP3 OH266728 10.871 2.789 10.244 0.1967 1.0213 0.3659 1740TIP3 H166729 10.828 2.875 10.246 0.2108 1.0221 0.5746 1740TIP3 H266730 10.869 2.759 10.334 1.0806 1.2392 0.4617 1741TIP3 OH266731 1.957 6.113 8.444 -0.5257 0.0529 -0.1355 1741TIP3 H166732 1.893 6.150 8.505 0.5931 0.3831 0.8732 1741TIP3 H266733 1.928 6.023 8.430 -0.4907 -0.2001 1.3406 1742TIP3 OH266734 10.750 9.124 8.248 0.0875 -0.2675 -0.6148 1742TIP3 H166735 10.715 9.039 8.273 1.3404 -1.0304 -1.3891 1742TIP3 H266736 10.828 9.135 8.302 0.4759 -0.0569 -1.2063 1743TIP3 OH266737 6.177 5.236 1.261 -0.1647 0.9638 -0.1007 1743TIP3 H166738 6.253 5.180 1.248 -1.8940 -1.4021 -0.8292 1743TIP3 H266739 6.180 5.298 1.188 0.2025 -0.1751 -1.0879 1744TIP3 OH266740 0.096 7.391 8.194 0.2371 -0.3916 -0.1614 1744TIP3 H166741 0.186 7.414 8.218 0.3598 1.8349 -2.3223 1744TIP3 H266742 0.048 7.473 8.203 -1.6681 -1.5595 1.0406 1745TIP3 OH266743 0.508 10.457 8.417 -0.0749 0.0996 -0.1500 1745TIP3 H166744 0.545 10.537 8.454 -1.1449 0.0996 0.9884 1745TIP3 H266745 0.508 10.472 8.322 0.0501 1.3030 0.0219 1746TIP3 OH266746 2.612 5.562 2.199 0.2841 -0.4255 -0.4988 1746TIP3 H166747 2.603 5.574 2.293 0.8630 0.1567 -0.5126 1746TIP3 H266748 2.563 5.482 2.180 0.6833 -0.8870 0.3807 1747TIP3 OH266749 7.403 11.015 9.253 0.1323 0.0363 -0.5174 1747TIP3 H166750 7.485 11.026 9.206 0.4638 0.6281 0.1732 1747TIP3 H266751 7.375 11.104 9.274 -1.1050 -0.1171 -1.4386 1748TIP3 OH266752 11.445 0.482 1.951 0.7059 0.2698 -0.6975 1748TIP3 H166753 11.399 0.418 1.897 0.4521 -0.9865 0.9277 1748TIP3 H266754 11.399 0.564 1.934 -0.6300 -0.4885 -0.9080 1749TIP3 OH266755 4.545 0.517 0.342 -0.0907 -0.4468 0.0536 1749TIP3 H166756 4.594 0.435 0.346 3.1619 1.2927 -0.0831 1749TIP3 H266757 4.550 0.544 0.250 0.9641 0.9501 0.4753 1750TIP3 OH266758 11.355 5.162 0.263 0.7410 0.0759 0.3827 1750TIP3 H166759 11.411 5.090 0.292 -0.1710 -0.3681 1.0885 1750TIP3 H266760 11.371 5.232 0.326 0.3641 -0.1140 0.6868 1751TIP3 OH266761 12.092 3.168 0.789 -0.7268 0.2101 -0.2586 1751TIP3 H166762 12.158 3.201 0.850 -0.6228 0.2578 -0.3958 1751TIP3 H266763 12.019 3.141 0.845 -1.8945 3.0250 -0.2415 1752TIP3 OH266764 6.180 3.408 3.290 -0.0209 -0.7262 -0.6805 1752TIP3 H166765 6.108 3.457 3.329 1.7944 1.4103 0.2318 1752TIP3 H266766 6.158 3.316 3.304 -1.8281 -0.1118 0.8660 1753TIP3 OH266767 3.600 10.294 9.891 0.0385 0.1320 0.5966 1753TIP3 H166768 3.558 10.209 9.875 -1.4020 0.4335 2.4339 1753TIP3 H266769 3.680 10.291 9.839 0.0075 -2.3303 0.5682 1754TIP3 OH266770 0.763 4.673 9.177 0.4005 0.2264 -0.1824 1754TIP3 H166771 0.723 4.607 9.234 1.9926 -0.0024 0.7117 1754TIP3 H266772 0.759 4.633 9.089 1.7985 -1.3358 0.4127 1755TIP3 OH266773 9.698 4.165 7.437 0.3788 -0.1145 0.2942 1755TIP3 H166774 9.673 4.097 7.500 0.9535 -1.0700 -0.4688 1755TIP3 H266775 9.615 4.192 7.397 0.1994 -0.9066 0.0971 1756TIP3 OH266776 3.114 4.227 1.360 -0.1396 -0.0323 0.7272 1756TIP3 H166777 3.058 4.212 1.436 0.0375 -0.9305 0.6874 1756TIP3 H266778 3.056 4.215 1.284 0.6223 -3.8939 0.5563 1757TIP3 OH266779 0.621 9.528 7.380 -0.2949 -0.2002 0.0907 1757TIP3 H166780 0.529 9.504 7.375 -0.1247 -1.0316 0.8182 1757TIP3 H266781 0.648 9.538 7.288 -1.3490 1.0847 -0.1197 1758TIP3 OH266782 4.820 11.261 7.598 -0.1162 0.3402 -0.3320 1758TIP3 H166783 4.785 11.246 7.510 0.4263 -1.9688 -0.2179 1758TIP3 H266784 4.914 11.245 7.589 -0.1422 -0.5088 0.7699 1759TIP3 OH266785 3.686 11.778 10.414 -0.0373 0.5140 0.0374 1759TIP3 H166786 3.752 11.819 10.358 2.1203 -0.9030 1.3614 1759TIP3 H266787 3.602 11.802 10.375 1.1020 4.3273 -0.4516 1760TIP3 OH266788 8.349 10.608 2.685 -0.1620 -0.1438 0.2178 1760TIP3 H166789 8.347 10.546 2.758 -0.7334 -0.4542 -0.0621 1760TIP3 H266790 8.441 10.635 2.680 0.3736 -1.9582 -0.5039 1761TIP3 OH266791 7.845 9.220 0.212 0.1040 -0.1863 -0.7379 1761TIP3 H166792 7.795 9.255 0.286 2.5786 -1.7017 1.8660 1761TIP3 H266793 7.934 9.251 0.227 0.6710 -0.3949 -3.2771 1762TIP3 OH266794 6.785 1.336 2.555 -0.3044 0.2902 0.5505 1762TIP3 H166795 6.744 1.423 2.549 0.7410 0.6904 -2.2115 1762TIP3 H266796 6.754 1.289 2.478 -0.6591 -1.7672 1.8781 1763TIP3 OH266797 11.430 8.334 1.780 0.0475 -0.2385 0.1599 1763TIP3 H166798 11.420 8.368 1.691 0.0644 -1.3263 -0.2675 1763TIP3 H266799 11.468 8.247 1.768 -0.0565 -0.4396 1.2284 1764TIP3 OH266800 9.785 4.245 7.709 -0.3242 0.4747 -0.4725 1764TIP3 H166801 9.782 4.152 7.730 -2.1636 0.5915 -0.0171 1764TIP3 H266802 9.747 4.251 7.621 -0.4369 0.8170 -0.4021 1765TIP3 OH266803 8.960 4.211 10.843 -0.0576 -0.0702 0.4025 1765TIP3 H166804 8.981 4.118 10.853 -1.2377 -0.2720 1.2069 1765TIP3 H266805 9.037 4.248 10.800 0.6090 -1.3351 0.4452 1766TIP3 OH266806 9.740 5.170 8.096 -0.5999 -0.1276 0.7951 1766TIP3 H166807 9.764 5.103 8.159 0.9619 -0.9021 -0.5372 1766TIP3 H266808 9.645 5.177 8.103 -0.4955 -0.4119 2.9569 1767TIP3 OH266809 9.322 6.041 10.587 0.4580 0.1317 0.4253 1767TIP3 H166810 9.383 5.968 10.592 -0.2153 -0.4077 0.7986 1767TIP3 H266811 9.366 6.112 10.634 1.1249 -0.0164 0.0386 1768TIP3 OH266812 2.504 9.781 7.562 0.0360 0.8265 0.3354 1768TIP3 H166813 2.517 9.862 7.512 0.2080 0.4260 -0.2948 1768TIP3 H266814 2.593 9.749 7.578 -0.0399 -0.0464 -0.8116 1769TIP3 OH266815 7.410 3.452 2.025 0.1296 0.2178 0.3371 1769TIP3 H166816 7.498 3.448 2.063 -0.1000 1.4846 1.0245 1769TIP3 H266817 7.361 3.509 2.083 -1.0409 -0.1297 -0.2871 1770TIP3 OH266818 4.342 9.302 9.952 -0.1166 0.1649 -0.1883 1770TIP3 H166819 4.263 9.277 10.001 0.0713 2.3200 1.3744 1770TIP3 H266820 4.321 9.283 9.861 -2.1182 -0.0864 0.2765 1771TIP3 OH266821 8.444 4.210 8.497 0.0658 -0.3395 -0.3319 1771TIP3 H166822 8.477 4.174 8.579 -2.5204 -0.5358 0.7275 1771TIP3 H266823 8.465 4.303 8.501 -0.8187 -0.1795 1.0106 1772TIP3 OH266824 2.507 8.825 10.968 0.1240 0.3666 -0.2552 1772TIP3 H166825 2.497 8.791 11.056 0.2533 0.9872 0.0074 1772TIP3 H266826 2.436 8.785 10.918 -0.6920 0.9259 0.4134 1773TIP3 OH266827 10.234 7.753 10.846 0.3550 -0.0060 -0.2808 1773TIP3 H166828 10.264 7.795 10.926 -0.5982 0.9273 -0.3962 1773TIP3 H266829 10.159 7.700 10.873 -0.3037 0.7281 -0.6218 1774TIP3 OH266830 0.287 0.122 2.171 -0.1636 0.2859 0.1912 1774TIP3 H166831 0.294 0.212 2.204 -0.5636 1.1954 -2.0251 1774TIP3 H266832 0.194 0.101 2.180 -0.2530 0.4914 -0.2371 1775TIP3 OH266833 9.301 9.554 10.705 0.8370 -0.2262 -0.1927 1775TIP3 H166834 9.216 9.517 10.727 1.0603 0.1968 1.5900 1775TIP3 H266835 9.359 9.478 10.699 0.4327 -0.4781 -0.9100 1776TIP3 OH266836 6.435 4.880 8.983 0.3136 -0.2413 -0.0396 1776TIP3 H166837 6.475 4.923 9.059 -0.7009 2.0684 -0.7226 1776TIP3 H266838 6.483 4.915 8.908 0.8886 -2.0299 -0.5577 1777TIP3 OH266839 3.289 11.625 9.307 -0.1545 0.0747 -0.4285 1777TIP3 H166840 3.283 11.688 9.379 0.5209 0.7545 -0.9511 1777TIP3 H266841 3.199 11.598 9.291 -0.1989 -1.5228 1.8962 1778TIP3 OH266842 5.182 5.832 0.034 -0.0747 0.1375 0.5024 1778TIP3 H166843 5.268 5.875 0.035 0.1418 -0.2790 0.3914 1778TIP3 H266844 5.161 5.818 0.126 -0.0278 0.2513 0.5305 1779TIP3 OH266845 2.974 1.195 9.272 0.1556 -0.0966 0.7221 1779TIP3 H166846 2.995 1.264 9.335 -1.1523 0.3223 0.7337 1779TIP3 H266847 2.878 1.187 9.277 0.2814 -1.8836 0.6902 1780TIP3 OH266848 6.970 8.076 9.482 -0.3674 -0.1557 -0.0852 1780TIP3 H166849 7.045 8.135 9.486 -0.7397 0.2778 0.8458 1780TIP3 H266850 6.966 8.047 9.391 0.2871 0.6526 -0.3739 1781TIP3 OH266851 2.718 10.694 1.069 -0.6856 0.1127 0.3444 1781TIP3 H166852 2.782 10.630 1.100 -1.0854 -0.4521 0.0201 1781TIP3 H266853 2.767 10.750 1.009 -0.7871 -1.1638 -0.9815 1782TIP3 OH266854 0.850 0.845 9.639 -0.1406 0.3320 0.2049 1782TIP3 H166855 0.917 0.778 9.630 -0.5468 -0.4070 2.1067 1782TIP3 H266856 0.888 0.908 9.702 0.1737 1.8493 -1.4223 1783TIP3 OH266857 1.641 3.957 0.421 0.3401 -0.2557 -0.0219 1783TIP3 H166858 1.725 3.931 0.383 0.2402 0.6642 -0.9124 1783TIP3 H266859 1.663 4.027 0.483 0.3360 -0.7351 0.5315 1784TIP3 OH266860 11.979 2.410 0.012 -0.0387 0.6703 -0.4998 1784TIP3 H166861 12.026 2.408 10.997 1.8907 -0.5794 0.5388 1784TIP3 H266862 11.898 2.362 11.063 0.3480 0.3968 -1.6432 1785TIP3 OH266863 11.474 8.052 10.575 -0.7475 -0.5438 0.0624 1785TIP3 H166864 11.430 8.137 10.577 1.1494 0.4866 0.1784 1785TIP3 H266865 11.481 8.031 10.482 -0.2817 -0.0549 -0.0159 1786TIP3 OH266866 2.603 10.990 0.831 -0.3407 -0.2575 0.3466 1786TIP3 H166867 2.672 10.937 0.871 0.3221 -1.8581 -2.6257 1786TIP3 H266868 2.648 11.068 0.800 -0.5189 0.1803 1.1681 1787TIP3 OH266869 8.675 2.490 0.159 0.0887 -0.4000 0.1950 1787TIP3 H166870 8.697 2.544 0.235 -1.5109 -0.4932 0.7587 1787TIP3 H266871 8.717 2.405 0.177 -0.2888 -0.4302 0.9942 1788TIP3 OH266872 10.380 7.973 8.647 0.0515 -0.0261 0.2851 1788TIP3 H166873 10.428 7.922 8.582 -0.5592 0.3026 -0.4341 1788TIP3 H266874 10.295 7.991 8.606 -1.1483 -1.5092 1.9314 1789TIP3 OH266875 3.742 6.984 9.835 0.1801 0.0123 -0.3435 1789TIP3 H166876 3.741 6.934 9.916 0.6561 0.2696 -0.1728 1789TIP3 H266877 3.693 7.064 9.854 -0.8484 -0.5166 -0.7103 1790TIP3 OH266878 6.656 10.755 1.300 0.8806 0.2384 -0.0130 1790TIP3 H166879 6.651 10.704 1.219 -0.1405 -1.1425 0.8761 1790TIP3 H266880 6.745 10.738 1.333 0.7904 -0.4179 -0.0905 1791TIP3 OH266881 4.523 11.852 2.481 -0.1436 0.3764 0.3142 1791TIP3 H166882 4.442 11.891 2.512 -0.2706 1.1038 -0.8731 1791TIP3 H266883 4.524 11.764 2.519 -0.9342 0.7432 1.2271 1792TIP3 OH266884 6.981 1.991 10.102 -0.0236 0.0205 -0.0832 1792TIP3 H166885 7.027 2.058 10.154 -0.7334 -0.6217 1.4240 1792TIP3 H266886 7.017 1.908 10.132 0.1338 -0.3407 -1.2281 1793TIP3 OH266887 9.261 7.930 0.828 -0.4568 0.2625 0.2148 1793TIP3 H166888 9.167 7.912 0.832 -0.5178 0.5323 0.0010 1793TIP3 H266889 9.277 7.951 0.736 -0.0648 -0.4285 0.1187 1794TIP3 OH266890 3.721 9.767 9.381 0.6051 -0.1739 0.4032 1794TIP3 H166891 3.694 9.839 9.438 -1.9332 -0.9834 0.3486 1794TIP3 H266892 3.806 9.795 9.346 0.1378 2.3620 1.0736 1795TIP3 OH266893 11.187 9.025 9.372 -0.4477 0.0580 -0.1425 1795TIP3 H166894 11.238 9.094 9.329 -0.9981 -0.8642 -2.3917 1795TIP3 H266895 11.097 9.039 9.343 -1.3457 0.7952 2.6472 1796TIP3 OH266896 11.173 10.623 2.194 -0.0883 0.3363 -0.0989 1796TIP3 H166897 11.108 10.650 2.129 -0.1897 -2.2541 -1.1861 1796TIP3 H266898 11.133 10.548 2.239 1.4238 -0.1896 0.4344 1797TIP3 OH266899 9.990 11.599 0.992 0.1606 -0.5131 0.2005 1797TIP3 H166900 10.044 11.562 0.923 -2.2009 -1.4952 -1.2218 1797TIP3 H266901 9.975 11.527 1.053 0.7105 -0.1534 0.7708 1798TIP3 OH266902 6.992 7.758 6.836 0.3488 0.5020 -0.6956 1798TIP3 H166903 6.923 7.721 6.781 0.8833 -4.3556 1.3933 1798TIP3 H266904 7.073 7.723 6.799 0.9360 -0.4538 1.3726 1799TIP3 OH266905 5.924 2.571 1.131 0.5466 0.1009 0.4761 1799TIP3 H166906 5.866 2.643 1.105 -1.4953 -1.3694 0.7528 1799TIP3 H266907 6.006 2.589 1.084 0.0955 2.5340 0.4722 1800TIP3 OH266908 9.823 4.737 1.646 0.3926 0.0312 -0.0373 1800TIP3 H166909 9.814 4.800 1.574 0.5777 1.5271 1.2118 1800TIP3 H266910 9.868 4.785 1.715 -0.8719 -0.9699 1.5640 1801TIP3 OH266911 8.348 10.625 8.725 -0.0073 0.7065 -0.5613 1801TIP3 H166912 8.345 10.532 8.702 0.6360 0.7026 -0.6574 1801TIP3 H266913 8.405 10.629 8.802 -0.8082 0.9158 0.0281 1802TIP3 OH266914 10.769 9.812 8.568 0.1425 0.4449 -0.4060 1802TIP3 H166915 10.709 9.855 8.629 0.5979 1.7808 -0.8684 1802TIP3 H266916 10.856 9.838 8.598 0.4156 0.1686 -0.9442 1803TIP3 OH266917 6.703 1.631 2.772 0.2386 0.6941 0.6411 1803TIP3 H166918 6.621 1.681 2.770 0.9483 1.8691 -0.3994 1803TIP3 H266919 6.689 1.561 2.708 -1.1266 -1.1396 2.8044 1804TIP3 OH266920 10.089 6.251 11.063 0.3987 0.4850 -0.1829 1804TIP3 H166921 10.133 6.311 0.056 0.2541 0.8583 -0.4394 1804TIP3 H266922 10.159 6.216 11.009 0.4024 1.0078 -0.5291 1805TIP3 OH266923 1.679 9.399 10.285 -0.0121 -0.0259 -0.7591 1805TIP3 H166924 1.660 9.334 10.217 -0.7960 1.2121 -1.7637 1805TIP3 H266925 1.695 9.480 10.238 -1.5426 1.1085 0.5542 1806TIP3 OH266926 2.501 8.663 8.501 -0.5703 0.5022 1.0259 1806TIP3 H166927 2.563 8.713 8.448 -0.3457 -0.0396 0.7657 1806TIP3 H266928 2.419 8.713 8.495 -1.4531 -1.0274 -2.4081 1807TIP3 OH266929 5.125 7.952 9.686 -0.1510 0.3768 1.0319 1807TIP3 H166930 5.128 7.913 9.598 0.3673 -1.8186 1.9678 1807TIP3 H266931 5.179 8.031 9.678 0.3277 -0.0660 -0.5143 1808TIP3 OH266932 3.888 3.978 1.444 -0.0272 -0.1768 0.6175 1808TIP3 H166933 3.877 3.917 1.517 -1.4371 1.3124 1.7244 1808TIP3 H266934 3.828 3.946 1.377 0.9546 -1.3054 0.2534 1809TIP3 OH266935 10.678 2.987 3.088 -0.1527 -0.1891 -0.3274 1809TIP3 H166936 10.663 3.004 3.181 0.3068 -0.6367 -0.1653 1809TIP3 H266937 10.684 3.074 3.048 -0.8775 0.0007 -0.0298 1810TIP3 OH266938 6.978 8.278 7.386 -0.3591 0.0341 0.1727 1810TIP3 H166939 6.897 8.241 7.421 -0.0107 0.2289 1.2272 1810TIP3 H266940 6.962 8.372 7.383 -0.5761 -0.0169 -0.7396 1811TIP3 OH266941 6.511 0.085 0.225 -0.4291 -0.1024 0.2374 1811TIP3 H166942 6.582 0.119 0.170 2.2458 0.0740 3.4579 1811TIP3 H266943 6.433 0.133 0.196 1.8013 3.7596 -0.0568 1812TIP3 OH266944 0.586 7.909 7.699 -0.2242 0.3369 0.4406 1812TIP3 H166945 0.501 7.930 7.659 -0.8254 0.8558 1.8904 1812TIP3 H266946 0.601 7.817 7.676 -3.0801 -1.0443 3.1886 1813TIP3 OH266947 2.595 7.297 1.852 -0.2705 0.1077 0.4497 1813TIP3 H166948 2.551 7.374 1.887 1.5576 1.0838 0.7752 1813TIP3 H266949 2.583 7.303 1.758 -1.8110 -0.3095 0.6035 1814TIP3 OH266950 10.209 0.952 10.634 -0.0065 0.1781 0.0550 1814TIP3 H166951 10.179 0.976 10.546 0.2677 0.1193 -0.0541 1814TIP3 H266952 10.219 0.857 10.630 1.8614 0.3521 -0.4381 1815TIP3 OH266953 11.495 7.019 3.479 0.0626 0.0130 -0.2759 1815TIP3 H166954 11.409 7.050 3.450 0.5958 0.6135 -1.2553 1815TIP3 H266955 11.555 7.092 3.461 1.1523 -1.1476 -1.5989 1816TIP3 OH266956 1.562 1.768 0.389 0.5462 0.1592 -0.1197 1816TIP3 H166957 1.621 1.728 0.325 1.0925 -0.0497 0.5118 1816TIP3 H266958 1.533 1.695 0.444 1.2347 0.5562 0.7927 1817TIP3 OH266959 5.538 6.245 1.382 -0.4881 0.1206 -0.1089 1817TIP3 H166960 5.606 6.303 1.415 0.9236 -1.2159 -0.5517 1817TIP3 H266961 5.532 6.175 1.447 -1.7272 0.4027 0.1116 1818TIP3 OH266962 4.131 2.461 2.764 -0.0977 -0.2583 -0.1397 1818TIP3 H166963 4.048 2.448 2.718 0.8491 -1.3004 -1.6476 1818TIP3 H266964 4.198 2.453 2.696 1.1852 3.2728 0.5010 1819TIP3 OH266965 5.718 9.056 10.975 -0.3294 -0.4758 -0.3234 1819TIP3 H166966 5.656 9.039 10.905 1.2197 -1.5919 -1.4901 1819TIP3 H266967 5.691 8.997 11.046 -1.3899 0.0387 -0.2894 1820TIP3 OH266968 4.841 1.872 3.914 -0.0767 0.3355 0.5591 1820TIP3 H166969 4.780 1.914 3.853 -0.4551 0.4823 1.0288 1820TIP3 H266970 4.797 1.876 3.999 0.0431 -0.6750 0.6855 1821TIP3 OH266971 3.295 6.341 8.437 0.1054 0.5943 0.3935 1821TIP3 H166972 3.273 6.341 8.530 -1.0288 -3.4365 0.3246 1821TIP3 H266973 3.220 6.381 8.394 -0.8249 -0.3492 1.0854 1822TIP3 OH266974 11.885 6.342 0.326 0.5730 -0.4262 0.1884 1822TIP3 H166975 11.937 6.279 0.277 -0.1702 0.1068 -1.3732 1822TIP3 H266976 11.804 6.296 0.346 0.3760 -0.2584 -0.2013 1823TIP3 OH266977 11.940 7.126 2.399 0.1403 -0.3681 -0.2484 1823TIP3 H166978 11.885 7.081 2.464 2.3112 -0.8976 1.3408 1823TIP3 H266979 11.923 7.219 2.413 0.0791 -0.5023 0.6397 1824TIP3 OH266980 0.144 5.916 9.395 0.6629 0.2997 -0.2105 1824TIP3 H166981 0.090 5.988 9.363 2.4396 1.1030 -1.6020 1824TIP3 H266982 0.176 5.945 9.480 1.1644 1.0711 -0.6525 1825TIP3 OH266983 3.335 3.839 9.175 0.4881 -0.3386 0.3292 1825TIP3 H166984 3.308 3.762 9.125 1.0816 -0.3808 0.0720 1825TIP3 H266985 3.390 3.889 9.115 -1.3510 1.2491 -0.1558 1826TIP3 OH266986 1.947 9.748 6.928 -0.2379 0.2061 0.5507 1826TIP3 H166987 1.947 9.674 6.988 -0.0239 0.5357 0.9615 1826TIP3 H266988 1.859 9.784 6.933 0.4325 1.7644 2.6013 1827TIP3 OH266989 9.608 2.033 7.032 -0.1394 -0.1473 0.4471 1827TIP3 H166990 9.614 2.051 7.126 0.9155 -0.7125 0.5052 1827TIP3 H266991 9.595 1.939 7.027 -3.5841 0.2422 0.0945 1828TIP3 OH266992 4.292 7.894 9.746 0.0199 0.3613 -0.1175 1828TIP3 H166993 4.371 7.886 9.799 0.0857 -0.1194 -0.2756 1828TIP3 H266994 4.324 7.891 9.655 -0.1266 0.7591 -0.1816 1829TIP3 OH266995 8.422 5.919 1.270 -0.6862 -0.4126 0.3027 1829TIP3 H166996 8.328 5.911 1.288 -0.6633 2.0862 2.2729 1829TIP3 H266997 8.458 5.833 1.289 -2.3968 -1.0034 1.0392 1830TIP3 OH266998 9.426 1.847 9.132 -0.3245 -0.0838 -0.2156 1830TIP3 H166999 9.406 1.845 9.226 -0.0097 0.2920 -0.1360 1830TIP3 H267000 9.385 1.928 9.101 -2.1670 -1.2026 -0.8155 1831TIP3 OH267001 4.044 6.310 1.662 -0.6594 -0.0245 -0.7021 1831TIP3 H167002 3.972 6.312 1.598 0.3333 -1.4654 -1.9417 1831TIP3 H267003 4.100 6.383 1.637 -1.6085 1.0531 0.2165 1832TIP3 OH267004 10.246 7.452 2.750 -0.0635 -0.2505 -0.3934 1832TIP3 H167005 10.296 7.523 2.709 -0.0011 -0.7500 -1.2114 1832TIP3 H267006 10.177 7.496 2.800 2.6096 0.6391 2.8999 1833TIP3 OH267007 10.503 6.481 2.271 0.5992 -0.3109 -0.1265 1833TIP3 H167008 10.593 6.491 2.302 0.4226 1.7883 -0.1672 1833TIP3 H267009 10.480 6.391 2.295 2.2755 -0.4928 1.0112 1834TIP3 OH267010 0.555 5.465 9.660 0.6242 0.3528 0.3587 1834TIP3 H167011 0.520 5.488 9.746 -1.5244 -0.3444 -0.2481 1834TIP3 H267012 0.614 5.392 9.677 3.1977 2.5704 1.6214 1835TIP3 OH267013 0.731 6.540 9.772 -0.8040 0.5087 -0.0134 1835TIP3 H167014 0.759 6.555 9.863 1.0705 0.8080 -0.5962 1835TIP3 H267015 0.800 6.484 9.736 -1.7126 0.1133 -1.1604 1836TIP3 OH267016 11.291 1.186 2.229 0.3823 0.9166 0.3085 1836TIP3 H167017 11.316 1.141 2.310 -0.0700 -1.7496 -0.8986 1836TIP3 H267018 11.204 1.153 2.209 0.6609 1.1467 -1.4792 1837TIP3 OH267019 1.930 10.381 9.800 -0.0142 0.8991 -0.6551 1837TIP3 H167020 2.009 10.333 9.774 0.3974 1.2906 -0.1302 1837TIP3 H267021 1.858 10.322 9.778 0.5422 -0.6321 1.3441 1838TIP3 OH267022 6.307 0.517 10.962 0.1010 -0.3180 0.0232 1838TIP3 H167023 6.317 0.593 10.904 0.2606 0.3869 0.9396 1838TIP3 H267024 6.346 0.444 10.914 -0.7988 0.0007 -1.2184 1839TIP3 OH267025 7.432 11.495 2.318 -1.1828 0.2843 0.1471 1839TIP3 H167026 7.395 11.473 2.403 -2.0504 0.7760 -0.0961 1839TIP3 H267027 7.431 11.412 2.269 -2.4725 0.3877 -0.0372 1840TIP3 OH267028 7.153 9.167 8.788 0.4507 1.1426 0.0823 1840TIP3 H167029 7.226 9.146 8.847 -1.0446 -1.5951 1.1798 1840TIP3 H267030 7.160 9.102 8.718 -2.1655 -0.8381 1.4760 1841TIP3 OH267031 5.759 10.732 1.877 -0.0492 -0.1291 -0.1830 1841TIP3 H167032 5.848 10.698 1.887 -1.0314 -2.8531 0.2079 1841TIP3 H267033 5.727 10.743 1.966 -0.7040 -1.0290 -0.2864 1842TIP3 OH267034 9.936 0.392 10.220 -0.1709 0.0698 -0.0039 1842TIP3 H167035 10.001 0.446 10.174 1.7107 -2.1964 -0.2217 1842TIP3 H267036 9.853 0.415 10.179 0.8536 1.1871 -1.6031 1843TIP3 OH267037 8.342 1.328 3.291 0.3094 -0.4679 -0.1514 1843TIP3 H167038 8.297 1.371 3.364 -1.3758 0.0751 -1.4451 1843TIP3 H267039 8.300 1.364 3.213 -0.8413 -4.0113 -1.3413 1844TIP3 OH267040 11.051 9.623 2.148 -0.0381 0.4322 -0.1704 1844TIP3 H167041 11.034 9.531 2.171 1.1121 0.3900 0.5565 1844TIP3 H267042 11.039 9.626 2.054 0.7023 -0.6583 -0.3238 1845TIP3 OH267043 11.754 3.881 0.089 -0.1854 0.6448 -0.3074 1845TIP3 H167044 11.790 3.854 0.004 -0.2071 -0.1437 -0.0738 1845TIP3 H267045 11.678 3.935 0.066 0.7264 1.7691 -0.7948 1846TIP3 OH267046 10.659 0.672 8.666 -0.0784 0.1325 0.8543 1846TIP3 H167047 10.579 0.711 8.631 -0.1891 -0.6112 0.2625 1846TIP3 H267048 10.728 0.700 8.605 -0.2637 -1.1177 0.0274 1847TIP3 OH267049 2.696 9.306 10.099 0.9808 -0.7103 0.2529 1847TIP3 H167050 2.656 9.269 10.178 -0.6178 0.8977 0.2687 1847TIP3 H267051 2.757 9.372 10.133 0.2005 0.0708 0.1838 1848TIP3 OH267052 11.256 9.174 0.977 0.0306 -0.0880 -0.3065 1848TIP3 H167053 11.351 9.162 0.977 0.0370 -0.0292 -0.5271 1848TIP3 H267054 11.231 9.157 1.068 0.5957 2.7210 0.4517 1849TIP3 OH267055 8.425 8.361 10.315 0.0147 -0.0065 -0.1104 1849TIP3 H167056 8.430 8.268 10.338 -0.0287 0.4754 2.0560 1849TIP3 H267057 8.481 8.405 10.379 -3.3523 1.8625 1.8739 1850TIP3 OH267058 6.684 1.621 1.926 -0.1695 0.0104 -0.7781 1850TIP3 H167059 6.624 1.671 1.982 0.3687 -0.9551 0.7147 1850TIP3 H267060 6.709 1.545 1.979 1.0616 -0.4900 -2.0100 1851TIP3 OH267061 12.140 0.118 3.679 -0.1302 -0.1105 0.1130 1851TIP3 H167062 12.047 0.117 3.661 -0.3798 -1.2278 1.3483 1851TIP3 H267063 12.151 0.063 3.756 1.6772 -0.8197 -0.5903 1852TIP3 OH267064 8.974 8.044 1.621 -0.2402 -0.3927 -0.0746 1852TIP3 H167065 8.947 8.135 1.608 -1.1289 -0.7939 -1.1343 1852TIP3 H267066 8.978 8.034 1.716 2.2290 1.4041 0.1182 1853TIP3 OH267067 4.738 1.731 9.008 0.4061 -0.1274 0.4351 1853TIP3 H167068 4.786 1.814 9.002 1.8063 -1.0027 -1.7638 1853TIP3 H267069 4.788 1.680 9.072 2.2426 -0.8419 -1.4622 1854TIP3 OH267070 1.175 3.379 7.285 -0.3067 -0.1124 -0.1450 1854TIP3 H167071 1.216 3.455 7.244 -1.5127 0.1249 -1.0000 1854TIP3 H267072 1.093 3.367 7.235 -0.6728 -1.2828 0.6955 1855TIP3 OH267073 10.308 8.610 3.333 -0.0630 -0.1122 -0.0413 1855TIP3 H167074 10.364 8.570 3.399 1.9685 -1.7257 -2.5313 1855TIP3 H267075 10.257 8.537 3.298 0.2020 0.3146 -1.3966 1856TIP3 OH267076 0.607 8.844 10.966 1.0170 -0.3093 -0.5118 1856TIP3 H167077 0.682 8.902 10.981 0.2481 0.0370 2.8396 1856TIP3 H267078 0.637 8.758 10.995 0.7728 -0.6779 -1.3060 1857TIP3 OH267079 7.774 8.057 8.139 -0.0222 0.1094 -0.4355 1857TIP3 H167080 7.869 8.051 8.137 -0.0456 -0.5090 -0.1230 1857TIP3 H267081 7.745 8.012 8.060 -0.0837 -0.8096 0.0884 1858TIP3 OH267082 3.400 11.957 8.462 0.2295 0.3844 -0.0489 1858TIP3 H167083 3.346 11.985 8.388 1.0457 0.9580 -0.4378 1858TIP3 H267084 3.339 11.953 8.536 -0.5063 0.2128 -0.6509 1859TIP3 OH267085 10.188 6.863 1.956 0.0657 -0.7034 -0.1746 1859TIP3 H167086 10.251 6.931 1.932 -1.9477 0.6938 -1.7651 1859TIP3 H267087 10.214 6.788 1.903 0.7157 -0.3427 -0.3884 1860TIP3 OH267088 2.998 0.818 9.668 -0.0677 0.3708 0.0194 1860TIP3 H167089 3.065 0.758 9.635 1.0411 1.2679 0.5928 1860TIP3 H267090 2.917 0.767 9.666 0.9250 -1.3033 0.9263 1861TIP3 OH267091 10.685 9.737 9.430 -0.0569 -0.4485 -0.2476 1861TIP3 H167092 10.684 9.804 9.498 -0.1347 -0.5658 -0.1345 1861TIP3 H267093 10.777 9.731 9.404 -0.0347 -0.3721 -0.1865 1862TIP3 OH267094 11.101 6.939 1.934 0.0351 0.9760 -0.0460 1862TIP3 H167095 11.169 6.914 1.997 -0.5839 1.4491 0.8432 1862TIP3 H267096 11.060 7.016 1.974 -1.6468 0.1388 -0.0889 1863TIP3 OH267097 9.611 0.519 3.011 -0.4341 0.1166 0.7548 1863TIP3 H167098 9.670 0.594 3.010 -0.4915 0.1636 -0.8941 1863TIP3 H267099 9.659 0.450 2.967 -0.4128 -0.8295 2.1882 1864TIP3 OH267100 0.820 8.335 7.956 -0.8357 -0.0999 -0.1129 1864TIP3 H167101 0.771 8.277 7.897 -0.9222 -0.2908 0.1420 1864TIP3 H267102 0.911 8.307 7.947 -0.5160 1.3795 -1.8731 1865TIP3 OH267103 0.971 0.420 8.306 -0.5404 -0.7553 0.1472 1865TIP3 H167104 0.913 0.393 8.378 -0.0945 -1.9698 0.0781 1865TIP3 H267105 1.017 0.340 8.282 0.0589 -0.1336 -0.8207 1866TIP3 OH267106 0.860 9.676 1.923 -0.6113 0.4955 -0.3663 1866TIP3 H167107 0.872 9.630 1.840 0.4067 1.6875 -0.9118 1866TIP3 H267108 0.907 9.759 1.912 -1.2893 1.1090 1.0471 1867TIP3 OH267109 8.954 4.293 2.574 0.2893 -0.1650 -1.1739 1867TIP3 H167110 8.949 4.283 2.669 1.7857 0.2967 -1.0354 1867TIP3 H267111 8.967 4.386 2.560 -0.4058 -0.1638 -1.8696 1868TIP3 OH267112 7.269 3.742 8.446 -0.6834 -0.2756 -0.0850 1868TIP3 H167113 7.334 3.737 8.516 -0.8818 0.3574 0.1508 1868TIP3 H267114 7.192 3.781 8.487 -0.9387 -0.2665 -0.5609 1869TIP3 OH267115 7.924 6.453 9.778 0.4399 0.1759 0.1238 1869TIP3 H167116 7.966 6.458 9.692 0.2904 -3.1753 -0.2598 1869TIP3 H267117 7.830 6.458 9.760 0.4366 0.6654 0.2501 1870TIP3 OH267118 6.998 3.163 2.107 -0.2379 -0.3080 -0.6248 1870TIP3 H167119 6.951 3.087 2.140 -0.5770 0.1673 0.0063 1870TIP3 H267120 6.963 3.237 2.157 0.5096 0.1830 -0.8040 1871TIP3 OH267121 5.293 8.680 3.383 0.1242 0.4599 0.0993 1871TIP3 H167122 5.380 8.638 3.383 0.2740 0.7704 -0.0238 1871TIP3 H267123 5.312 8.773 3.391 0.0473 1.0672 -4.3276 1872TIP3 OH267124 11.049 2.398 9.914 -0.1803 0.4212 0.1693 1872TIP3 H167125 11.067 2.321 9.967 2.4914 1.0069 0.2691 1872TIP3 H267126 11.006 2.459 9.974 -1.5471 -0.6269 0.3081 1873TIP3 OH267127 3.652 4.471 9.157 -0.0814 0.2143 -0.0760 1873TIP3 H167128 3.593 4.396 9.146 0.3447 -0.2337 0.6000 1873TIP3 H267129 3.597 4.547 9.141 -1.2892 -0.1138 2.1213 1874TIP3 OH267130 8.559 3.937 2.958 -0.2850 0.1980 -0.2672 1874TIP3 H167131 8.541 3.885 2.880 0.1724 -1.1695 0.5094 1874TIP3 H267132 8.475 3.940 3.004 -0.1606 -0.3986 0.0010 1875TIP3 OH267133 0.911 0.339 9.011 0.0978 -0.1833 -0.0530 1875TIP3 H167134 0.978 0.297 9.064 -0.0920 0.3057 0.5943 1875TIP3 H267135 0.955 0.414 8.970 0.2319 -0.5320 -0.5613 1876TIP3 OH267136 1.061 4.676 10.203 -0.2101 0.3708 -0.6156 1876TIP3 H167137 1.057 4.589 10.164 -0.4303 -0.1253 0.4848 1876TIP3 H267138 1.146 4.710 10.178 -1.4100 1.2838 -3.9971 1877TIP3 OH267139 4.539 11.014 0.802 0.3726 0.4990 0.2175 1877TIP3 H167140 4.532 11.057 0.888 -1.4703 1.0589 -0.1705 1877TIP3 H267141 4.492 10.932 0.812 2.6342 -0.8510 0.5191 1878TIP3 OH267142 8.659 7.793 10.385 0.7058 0.2171 0.0956 1878TIP3 H167143 8.743 7.808 10.343 0.1629 -0.0687 -1.1592 1878TIP3 H267144 8.595 7.799 10.313 -0.3512 0.5483 1.0347 1879TIP3 OH267145 9.445 3.489 3.144 -0.7569 0.3043 0.1623 1879TIP3 H167146 9.363 3.483 3.095 -0.4802 -0.6217 -0.2107 1879TIP3 H267147 9.447 3.408 3.196 -0.3549 0.5955 0.6064 1880TIP3 OH267148 5.505 11.516 2.367 0.3526 -0.7551 0.7125 1880TIP3 H167149 5.455 11.503 2.448 -1.1543 -0.9235 -0.2107 1880TIP3 H267150 5.515 11.428 2.331 -0.1431 -0.5541 0.0676 1881TIP3 OH267151 11.183 11.378 3.104 -0.3512 0.5215 -0.1737 1881TIP3 H167152 11.275 11.384 3.127 -0.1689 1.4481 -1.0367 1881TIP3 H267153 11.181 11.315 3.032 -0.4982 -0.0371 0.3123 1882TIP3 OH267154 3.950 4.611 3.565 0.3952 -0.6409 -0.4326 1882TIP3 H167155 3.954 4.582 3.656 0.8561 -0.9711 -0.5523 1882TIP3 H267156 4.034 4.583 3.527 0.2713 -0.3734 -0.9170 1883TIP3 OH267157 5.436 8.396 2.836 -0.2981 -0.1046 0.1347 1883TIP3 H167158 5.405 8.318 2.881 0.5024 0.0257 0.9396 1883TIP3 H267159 5.405 8.386 2.746 -1.3431 -0.7001 0.5431 1884TIP3 OH267160 0.430 7.280 8.510 -0.0136 -0.1581 0.5691 1884TIP3 H167161 0.521 7.262 8.535 -0.3060 -0.7699 1.2202 1884TIP3 H267162 0.393 7.326 8.585 -0.6191 -1.1294 0.8969 1885TIP3 OH267163 8.290 5.902 10.581 0.0762 0.2597 0.5785 1885TIP3 H167164 8.234 5.974 10.610 0.6448 1.2538 -0.6836 1885TIP3 H267165 8.338 5.938 10.507 2.3169 -0.5778 1.5298 1886TIP3 OH267166 12.094 1.740 0.631 0.0435 0.7594 -0.2359 1886TIP3 H167167 12.093 1.779 0.544 -2.1231 -0.4645 -0.8348 1886TIP3 H267168 12.131 1.652 0.618 0.2223 0.7753 0.1600 1887TIP3 OH267169 6.768 3.464 9.929 0.5892 -0.1154 0.1377 1887TIP3 H167170 6.855 3.452 9.891 0.1986 0.3321 -0.9670 1887TIP3 H267171 6.749 3.557 9.915 -0.9490 -0.6171 -1.7111 1888TIP3 OH267172 6.185 6.350 2.456 -0.3214 0.2680 -0.0551 1888TIP3 H167173 6.199 6.259 2.485 -0.9492 0.8291 2.2288 1888TIP3 H267174 6.265 6.396 2.482 0.7215 0.1293 -2.7041 1889TIP3 OH267175 3.535 12.082 8.206 0.1642 0.0784 -0.1001 1889TIP3 H167176 3.541 12.106 8.298 -0.5840 0.1528 -0.0667 1889TIP3 H267177 3.488 12.155 8.165 0.1052 -0.1567 -0.4602 1890TIP3 OH267178 0.431 6.136 7.276 -0.1691 -0.7420 -0.3702 1890TIP3 H167179 0.515 6.104 7.242 -0.1350 -1.7909 0.6605 1890TIP3 H267180 0.368 6.067 7.255 -0.8990 0.2337 -1.5366 1891TIP3 OH267181 6.107 7.026 8.742 -0.6933 0.0241 -0.0986 1891TIP3 H167182 6.198 7.008 8.717 -0.8739 -0.0132 -0.7386 1891TIP3 H267183 6.061 7.037 8.659 -0.8823 2.0664 0.2092 1892TIP3 OH267184 9.948 2.568 10.627 -0.0630 -1.1127 0.5269 1892TIP3 H167185 10.011 2.600 10.692 -0.3313 0.0677 0.2321 1892TIP3 H267186 9.866 2.612 10.649 -0.1493 -0.6460 -0.6210 1893TIP3 OH267187 10.148 4.133 2.503 -0.3705 -0.3340 -0.1802 1893TIP3 H167188 10.087 4.064 2.529 -0.8287 0.2484 0.3315 1893TIP3 H267189 10.094 4.212 2.497 0.1060 -0.0577 -0.9766 1894TIP3 OH267190 3.087 7.337 8.494 -0.1619 -0.0677 -0.9184 1894TIP3 H167191 3.163 7.305 8.543 -1.6737 1.1085 2.4543 1894TIP3 H267192 3.120 7.415 8.448 1.4451 -1.5380 -2.3936 1895TIP3 OH267193 10.123 6.599 8.613 -0.2603 0.2367 0.1756 1895TIP3 H167194 10.132 6.677 8.667 -0.2134 0.3119 0.0616 1895TIP3 H267195 10.213 6.568 8.602 -0.3043 0.0125 0.4431 1896TIP3 OH267196 5.176 7.004 0.611 -0.5670 -0.1916 0.3721 1896TIP3 H167197 5.159 7.022 0.703 -1.1727 -0.6317 0.3533 1896TIP3 H267198 5.249 7.062 0.588 -1.8062 1.5236 0.5719 1897TIP3 OH267199 6.162 8.718 0.037 0.3883 0.4651 0.6978 1897TIP3 H167200 6.071 8.710 0.008 0.0845 0.8514 1.5184 1897TIP3 H267201 6.210 8.743 11.026 -0.3279 0.9218 0.3994 1898TIP3 OH267202 11.287 1.976 1.263 0.3278 -0.1003 -0.3009 1898TIP3 H167203 11.356 2.042 1.275 0.6252 -0.7389 1.7355 1898TIP3 H267204 11.217 2.004 1.322 -0.5407 -0.3221 -1.2040 1899TIP3 OH267205 2.803 9.071 10.946 0.3244 -0.2697 0.5103 1899TIP3 H167206 2.896 9.089 10.933 0.3343 -0.5590 0.1645 1899TIP3 H267207 2.759 9.151 10.920 0.5186 0.1258 1.3751 1900TIP3 OH267208 3.827 11.376 10.650 -0.1924 0.6588 -0.1190 1900TIP3 H167209 3.917 11.408 10.655 -0.2779 1.1577 -1.3364 1900TIP3 H267210 3.784 11.413 10.728 0.4988 0.9303 0.1452 1901TIP3 OH267211 3.882 12.152 9.301 -0.1000 0.0894 -0.0472 1901TIP3 H167212 3.953 12.114 9.248 -0.2695 0.0221 -0.2267 1901TIP3 H267213 3.841 0.048 9.243 -0.8103 -0.5642 -0.2875 1902TIP3 OH267214 3.402 2.636 0.760 0.0725 0.1780 0.3855 1902TIP3 H167215 3.466 2.604 0.697 -0.9631 0.3444 -0.7773 1902TIP3 H267216 3.324 2.583 0.745 -0.1565 0.1292 1.6270 1903TIP3 OH267217 1.008 2.469 0.807 0.1745 0.2486 0.2434 1903TIP3 H167218 0.970 2.517 0.733 0.0538 -1.8524 -1.1284 1903TIP3 H267219 1.102 2.467 0.790 0.0438 -1.1204 -0.4456 1904TIP3 OH267220 1.642 9.222 9.121 -0.4837 -0.4837 0.3859 1904TIP3 H167221 1.659 9.283 9.050 1.3580 -1.1991 0.1515 1904TIP3 H267222 1.619 9.277 9.195 0.5192 0.4814 0.0107 1905TIP3 OH267223 9.092 8.698 8.456 -0.3554 0.5863 0.0675 1905TIP3 H167224 9.082 8.608 8.426 -0.8007 0.3724 0.8320 1905TIP3 H267225 9.049 8.700 8.541 2.2104 0.7997 1.4355 1906TIP3 OH267226 2.184 4.392 9.976 0.4390 0.0687 0.0246 1906TIP3 H167227 2.218 4.464 10.029 0.9374 0.5952 -0.9847 1906TIP3 H267228 2.219 4.408 9.888 0.5562 -1.4117 -0.2197 1907TIP3 OH267229 7.405 8.698 8.708 0.0913 -0.1944 -0.5526 1907TIP3 H167230 7.442 8.659 8.628 1.3558 -0.2990 0.0630 1907TIP3 H267231 7.464 8.770 8.728 -0.1603 -0.2401 0.3581 1908TIP3 OH267232 10.744 10.330 9.643 -0.0753 -0.3578 -0.2016 1908TIP3 H167233 10.719 10.367 9.728 0.8843 -1.2588 0.4920 1908TIP3 H267234 10.832 10.364 9.628 0.0218 -0.7486 -0.5136 1909TIP3 OH267235 11.254 5.575 9.975 0.4788 -0.2439 -0.1438 1909TIP3 H167236 11.230 5.667 9.980 0.6421 -0.1152 -1.4242 1909TIP3 H267237 11.342 5.571 10.014 0.7944 0.2757 -0.7999 1910TIP3 OH267238 8.502 11.356 3.123 -0.2914 -0.4095 -0.3281 1910TIP3 H167239 8.447 11.365 3.200 0.4418 -0.1028 0.1760 1910TIP3 H267240 8.523 11.446 3.097 -1.3285 -0.4754 -1.4923 1911TIP3 OH267241 1.008 0.785 3.504 0.2002 0.3870 0.0529 1911TIP3 H167242 0.982 0.694 3.518 0.4016 0.4159 0.6250 1911TIP3 H267243 0.929 0.836 3.519 -0.4308 0.1832 -2.1689 1912TIP3 OH267244 7.307 8.133 11.006 0.0442 0.4262 -0.6405 1912TIP3 H167245 7.242 8.148 10.938 1.4855 1.6691 -1.8080 1912TIP3 H267246 7.294 8.204 0.001 0.3168 0.7277 -0.9214 1913TIP3 OH267247 7.665 2.785 8.477 0.3826 -0.0899 0.1573 1913TIP3 H167248 7.575 2.754 8.488 0.6253 -1.1387 -0.5794 1913TIP3 H267249 7.657 2.867 8.429 -0.2066 0.1553 0.6658 1914TIP3 OH267250 4.666 0.286 10.204 -0.5305 -0.1399 0.5970 1914TIP3 H167251 4.683 0.231 10.280 -0.5901 -0.0870 0.6487 1914TIP3 H267252 4.707 0.240 10.131 0.1073 0.1443 0.7714 1915TIP3 OH267253 3.428 5.324 9.868 -0.7029 -0.7639 0.8463 1915TIP3 H167254 3.489 5.380 9.915 0.1059 -0.2492 -0.7589 1915TIP3 H267255 3.346 5.373 9.867 -0.5995 -0.5767 1.3079 1916TIP3 OH267256 9.882 10.490 9.436 -0.5581 -0.0363 -0.2898 1916TIP3 H167257 9.846 10.450 9.515 -0.0838 0.5164 0.2118 1916TIP3 H267258 9.923 10.571 9.465 0.7052 -0.4128 -0.8894 1917TIP3 OH267259 6.111 4.227 3.540 0.4001 -0.2070 0.2436 1917TIP3 H167260 6.018 4.207 3.528 0.7198 -0.9211 -1.2910 1917TIP3 H267261 6.135 4.281 3.465 1.6178 -1.5197 -0.3657 1918TIP3 OH267262 3.258 11.487 3.292 0.6579 0.3728 0.0638 1918TIP3 H167263 3.179 11.435 3.302 -0.2261 1.5463 -0.5735 1918TIP3 H267264 3.298 11.455 3.211 -0.7719 1.7414 -1.2512 1919TIP3 OH267265 1.761 10.419 8.855 -0.2662 -0.1267 0.2206 1919TIP3 H167266 1.823 10.491 8.858 -1.6532 1.0985 1.2957 1919TIP3 H267267 1.788 10.360 8.925 -0.4292 0.5210 0.8386 1920TIP3 OH267268 0.460 5.972 3.012 0.4879 0.3009 0.0433 1920TIP3 H167269 0.384 6.017 3.049 1.3426 0.2009 2.0283 1920TIP3 H267270 0.515 6.042 2.977 0.8403 0.6399 1.2518 1921TIP3 OH267271 7.950 11.323 1.673 -0.2156 0.3572 -0.1032 1921TIP3 H167272 7.859 11.293 1.668 0.1410 -0.9188 0.6542 1921TIP3 H267273 8.003 11.243 1.669 0.7762 0.8561 1.6206 1922TIP3 OH267274 6.290 10.634 1.914 -0.2556 0.4519 0.1910 1922TIP3 H167275 6.208 10.585 1.908 -0.7070 1.2840 -0.6210 1922TIP3 H267276 6.331 10.625 1.828 0.2649 0.4547 0.4345 1923TIP3 OH267277 1.279 6.997 1.101 -0.1932 -0.0629 0.1269 1923TIP3 H167278 1.187 6.973 1.085 0.0536 -1.6162 0.8317 1923TIP3 H267279 1.281 7.026 1.192 -0.0937 0.5750 -0.0785 1924TIP3 OH267280 8.277 0.904 1.168 -0.2027 -0.4061 0.1056 1924TIP3 H167281 8.261 0.873 1.079 0.4405 -1.5592 0.3738 1924TIP3 H267282 8.339 0.841 1.204 -0.0462 0.3561 1.1932 1925TIP3 OH267283 11.580 4.887 2.221 0.7042 0.3886 -0.4405 1925TIP3 H167284 11.600 4.795 2.206 0.0128 0.2551 -0.5371 1925TIP3 H267285 11.564 4.923 2.133 -0.3857 0.2819 -0.2986 1926TIP3 OH267286 10.394 8.336 0.147 0.0375 0.0201 -0.0731 1926TIP3 H167287 10.342 8.409 0.115 1.1378 1.1156 0.5544 1926TIP3 H267288 10.453 8.375 0.212 0.8765 -1.3655 0.0411 1927TIP3 OH267289 10.648 12.099 7.294 -0.1537 -0.7337 0.1310 1927TIP3 H167290 10.662 12.096 7.389 -1.4984 1.3361 0.4562 1927TIP3 H267291 10.730 12.069 7.256 1.4195 1.0227 1.9434 1928TIP3 OH267292 4.150 0.443 3.163 0.2731 -0.3276 -0.0036 1928TIP3 H167293 4.086 0.511 3.141 0.2971 0.1731 1.3914 1928TIP3 H267294 4.234 0.479 3.133 0.3014 0.3353 0.8233 1929TIP3 OH267295 5.700 5.868 3.259 -0.0818 -0.2783 -0.2404 1929TIP3 H167296 5.621 5.828 3.223 -0.7574 0.9001 -0.1236 1929TIP3 H267297 5.765 5.861 3.189 -0.3809 -0.9836 -0.4504 1930TIP3 OH267298 9.040 2.495 2.198 -0.7027 -0.3140 -0.6600 1930TIP3 H167299 9.070 2.569 2.146 -0.1424 -0.5257 -0.6472 1930TIP3 H267300 9.086 2.419 2.161 0.1564 -0.3891 0.4995 1931TIP3 OH267301 7.432 7.934 2.365 -0.5965 0.1322 0.2149 1931TIP3 H167302 7.347 7.978 2.359 -0.1831 1.0261 0.5638 1931TIP3 H267303 7.412 7.841 2.361 -1.6603 0.3100 0.9539 1932TIP3 OH267304 5.789 6.004 9.527 0.6680 0.2140 0.6548 1932TIP3 H167305 5.775 6.074 9.591 0.1775 1.5966 -0.8793 1932TIP3 H267306 5.821 5.930 9.579 -1.9423 0.4410 2.8647 1933TIP3 OH267307 7.385 11.893 10.823 0.1724 0.2548 0.4513 1933TIP3 H167308 7.450 11.836 10.864 -0.1202 -1.5859 -1.4588 1933TIP3 H267309 7.437 11.953 10.769 0.3618 -1.9255 -1.9435 1934TIP3 OH267310 2.789 2.095 9.924 -0.2323 0.3187 0.1028 1934TIP3 H167311 2.819 2.056 9.842 -0.2962 -1.0119 0.6763 1934TIP3 H267312 2.865 2.090 9.982 0.0627 2.0089 -0.1140 1935TIP3 OH267313 3.823 2.019 9.367 -0.3984 -0.0232 -0.1720 1935TIP3 H167314 3.784 1.970 9.440 -0.6083 -1.5496 -1.2598 1935TIP3 H267315 3.813 2.111 9.391 1.2375 -0.4613 2.6049 1936TIP3 OH267316 8.728 6.036 9.319 0.0396 -0.1808 -0.3310 1936TIP3 H167317 8.690 6.123 9.329 0.8914 0.4178 -1.9465 1936TIP3 H267318 8.701 6.008 9.232 0.0037 -1.4372 0.0617 1937TIP3 OH267319 8.156 2.870 8.432 -0.2894 -0.1782 0.2061 1937TIP3 H167320 8.173 2.934 8.363 -2.0752 -0.6669 -0.7458 1937TIP3 H267321 8.185 2.787 8.396 -0.1931 -0.2685 0.4891 1938TIP3 OH267322 2.583 2.047 1.603 0.3016 -0.1777 -0.2804 1938TIP3 H167323 2.620 2.112 1.664 1.6560 -0.4926 -0.7260 1938TIP3 H267324 2.650 1.979 1.598 -0.6574 -1.1050 -0.6243 1939TIP3 OH267325 3.476 10.273 9.030 0.1438 -0.1560 0.4404 1939TIP3 H167326 3.409 10.240 9.090 0.5602 -1.2057 0.3521 1939TIP3 H267327 3.461 10.367 9.026 0.5499 0.0609 2.7671 1940TIP3 OH267328 9.210 7.078 9.561 0.0155 0.3258 0.5463 1940TIP3 H167329 9.198 7.173 9.566 -1.4511 0.1589 0.6522 1940TIP3 H267330 9.186 7.046 9.648 0.1919 -0.1747 0.4155 1941TIP3 OH267331 5.213 4.827 8.900 0.5819 -0.0850 0.3203 1941TIP3 H167332 5.123 4.796 8.890 -0.0988 0.5287 3.3870 1941TIP3 H267333 5.260 4.753 8.937 0.1429 0.8705 3.0036 1942TIP3 OH267334 11.202 1.396 0.879 -0.1676 0.5095 -0.3567 1942TIP3 H167335 11.195 1.301 0.866 -2.2997 0.4309 0.8006 1942TIP3 H267336 11.285 1.408 0.926 0.3576 -0.7259 -0.9261 1943TIP3 OH267337 0.864 8.906 8.064 -0.2154 -0.5592 0.4787 1943TIP3 H167338 0.819 8.948 7.990 -0.5630 -1.4145 0.1852 1943TIP3 H267339 0.913 8.834 8.024 0.2572 -0.5207 0.9857 1944TIP3 OH267340 7.728 6.494 10.744 -0.2870 -0.0554 -0.1709 1944TIP3 H167341 7.764 6.567 10.693 1.7047 -0.5848 0.3995 1944TIP3 H267342 7.778 6.494 10.825 -1.7764 -0.7186 0.7868 1945TIP3 OH267343 9.055 8.109 0.386 -0.1589 -0.3376 -0.5737 1945TIP3 H167344 9.084 8.200 0.383 1.2258 -0.7509 -3.1473 1945TIP3 H267345 9.006 8.097 0.305 0.9706 -2.2117 -1.0468 1946TIP3 OH267346 4.248 10.104 1.492 0.5248 0.1418 0.2590 1946TIP3 H167347 4.273 10.136 1.579 -0.2146 2.9941 -0.4774 1946TIP3 H267348 4.199 10.024 1.509 0.1412 0.7887 2.4984 1947TIP3 OH267349 9.692 11.619 9.248 0.1279 0.5277 -0.0129 1947TIP3 H167350 9.672 11.710 9.225 -1.3071 0.7642 1.9854 1947TIP3 H267351 9.780 11.622 9.287 -0.1495 1.1496 0.5660 1948TIP3 OH267352 10.803 1.602 1.601 0.1736 0.1426 -0.3150 1948TIP3 H167353 10.844 1.516 1.589 0.0582 -0.1389 1.1523 1948TIP3 H267354 10.716 1.592 1.563 0.0412 -0.5078 0.1331 1949TIP3 OH267355 11.861 4.210 8.525 0.3588 -0.5252 -0.0999 1949TIP3 H167356 11.903 4.294 8.508 -1.1074 0.1513 -0.5392 1949TIP3 H267357 11.840 4.176 8.438 -0.4590 -0.6105 0.1283 1950TIP3 OH267358 0.355 0.951 7.233 0.4898 -0.6169 0.4191 1950TIP3 H167359 0.286 0.970 7.170 -0.5673 0.0488 1.7552 1950TIP3 H267360 0.371 0.857 7.222 0.9659 -0.3688 -1.4338 1951TIP3 OH267361 9.166 0.228 3.902 -0.5152 -0.2233 0.3930 1951TIP3 H167362 9.163 0.285 3.825 -1.8686 -0.0497 0.5422 1951TIP3 H267363 9.252 0.186 3.898 -0.0957 0.6834 -0.5524 1952TIP3 OH267364 2.157 1.184 10.536 0.0299 0.3005 -0.3783 1952TIP3 H167365 2.152 1.162 10.629 0.5572 0.2120 -0.3683 1952TIP3 H267366 2.130 1.105 10.491 0.6356 0.0589 -0.3176 1953TIP3 OH267367 10.552 6.757 7.536 -0.6856 -0.7834 0.4149 1953TIP3 H167368 10.502 6.813 7.476 -0.9088 -0.2806 1.0524 1953TIP3 H267369 10.604 6.700 7.479 -0.4165 0.1140 -0.2598 1954TIP3 OH267370 2.357 5.104 9.939 0.0032 -0.6432 -0.0285 1954TIP3 H167371 2.423 5.116 9.871 1.0229 -0.1046 1.0168 1954TIP3 H267372 2.363 5.012 9.964 0.8709 -0.4368 0.5524 1955TIP3 OH267373 9.084 3.368 8.935 0.1463 -0.0558 -0.0244 1955TIP3 H167374 8.996 3.339 8.960 -0.0465 0.7470 0.2489 1955TIP3 H267375 9.070 3.432 8.865 0.5789 -0.7458 -0.7658 1956TIP3 OH267376 0.768 3.137 8.988 0.2919 0.2006 -0.6434 1956TIP3 H167377 0.724 3.127 9.073 -2.0618 -1.3160 -1.9471 1956TIP3 H267378 0.772 3.049 8.952 0.7448 0.8777 -2.3688 1957TIP3 OH267379 3.126 2.092 2.497 -0.3542 -0.2117 0.4135 1957TIP3 H167380 3.186 2.147 2.446 -0.4031 -0.5937 -0.0688 1957TIP3 H267381 3.153 2.003 2.475 -1.3355 -0.3918 -0.1047 1958TIP3 OH267382 0.033 9.804 10.287 -0.4952 -0.3862 0.2188 1958TIP3 H167383 0.120 9.769 10.267 -0.1312 1.4308 -1.7642 1958TIP3 H267384 12.142 9.729 10.279 0.7006 -1.3327 0.0072 1959TIP3 OH267385 1.205 7.672 10.029 -0.5799 -0.3215 -0.7048 1959TIP3 H167386 1.279 7.614 10.049 -0.7154 -0.4800 -0.6587 1959TIP3 H267387 1.152 7.672 10.109 -0.4599 0.0519 -0.6215 1960TIP3 OH267388 5.004 2.002 2.011 -0.3164 -0.2245 0.4535 1960TIP3 H167389 5.042 1.950 1.940 1.1285 0.9932 0.2805 1960TIP3 H267390 5.078 2.021 2.069 -0.5512 2.3880 0.0134 1961TIP3 OH267391 7.553 6.749 7.127 -0.1223 0.2238 0.1965 1961TIP3 H167392 7.639 6.715 7.154 -1.1843 -1.1949 1.9864 1961TIP3 H267393 7.528 6.695 7.052 0.7856 1.0613 -0.7424 1962TIP3 OH267394 6.533 1.748 0.431 0.1320 -0.2208 0.2504 1962TIP3 H167395 6.550 1.786 0.517 1.1153 -1.0156 0.4336 1962TIP3 H267396 6.614 1.763 0.382 0.0053 -0.7970 -0.1467 1963TIP3 OH267397 11.432 0.004 9.396 0.2048 -0.2145 -0.2135 1963TIP3 H167398 11.522 12.141 9.412 -0.6767 -1.2554 4.2349 1963TIP3 H267399 11.432 0.094 9.428 -0.7572 -1.0065 2.2463 1964TIP3 OH267400 3.337 4.645 10.841 0.4448 0.2790 -0.2674 1964TIP3 H167401 3.421 4.688 10.860 0.1157 -0.0341 2.1795 1964TIP3 H267402 3.315 4.676 10.753 2.1088 2.0224 -0.1645 1965TIP3 OH267403 6.759 3.588 1.916 -0.1330 0.7586 -0.0539 1965TIP3 H167404 6.849 3.555 1.912 -0.1240 0.9418 -1.8296 1965TIP3 H267405 6.759 3.649 1.990 0.6698 -0.7045 1.2301 1966TIP3 OH267406 4.913 10.262 10.781 -0.4615 0.6749 -0.4135 1966TIP3 H167407 4.898 10.355 10.763 0.1863 1.0545 0.8815 1966TIP3 H267408 4.999 10.259 10.823 -0.7920 -0.4203 0.2313 1967TIP3 OH267409 9.946 10.403 10.641 -0.0593 0.3274 -0.1825 1967TIP3 H167410 9.924 10.484 10.594 -3.7360 -0.4556 -0.1067 1967TIP3 H267411 9.888 10.337 10.604 -0.4678 -1.2064 2.8790 1968TIP3 OH267412 8.273 5.005 2.449 -0.3666 -0.2773 -0.3297 1968TIP3 H167413 8.240 5.063 2.380 -0.1859 -0.0769 -0.2481 1968TIP3 H267414 8.194 4.971 2.492 -0.4736 0.9741 0.5113 1969TIP3 OH267415 1.375 8.667 9.220 -0.1047 -0.1020 0.2160 1969TIP3 H167416 1.357 8.732 9.289 -1.2464 0.7604 -0.8588 1969TIP3 H267417 1.375 8.583 9.266 -0.1261 0.5130 1.3898 1970TIP3 OH267418 6.540 5.392 8.588 -0.5160 0.1186 -0.0384 1970TIP3 H167419 6.582 5.363 8.669 -2.4178 1.1860 1.3848 1970TIP3 H267420 6.517 5.310 8.543 -0.0334 -0.4928 0.7957 1971TIP3 OH267421 7.130 6.411 8.786 0.8017 -0.4511 -1.0017 1971TIP3 H167422 7.175 6.350 8.727 -0.3394 -1.0723 -1.2571 1971TIP3 H267423 7.096 6.479 8.728 -0.3092 -1.0555 -1.0818 1972TIP3 OH267424 8.998 0.641 3.378 -0.3534 0.4484 0.0806 1972TIP3 H167425 9.066 0.651 3.445 1.3705 -0.6533 -1.3963 1972TIP3 H267426 9.037 0.678 3.299 -1.7500 0.3721 -0.6648 1973TIP3 OH267427 9.229 6.401 9.384 0.3806 0.5988 -0.7783 1973TIP3 H167428 9.291 6.466 9.416 -0.9074 2.0325 -1.0795 1973TIP3 H267429 9.254 6.388 9.292 2.9606 -2.1988 0.1510 1974TIP3 OH267430 11.986 4.367 9.923 0.0841 0.4194 0.1840 1974TIP3 H167431 11.912 4.357 9.862 0.8636 -0.6544 -0.6259 1974TIP3 H267432 12.044 4.293 9.902 1.9605 1.8698 0.0060 1975TIP3 OH267433 2.133 2.364 0.135 0.1403 1.0025 -0.2251 1975TIP3 H167434 2.158 2.396 0.222 -1.3311 -0.6130 0.8635 1975TIP3 H267435 2.040 2.382 0.128 -0.8245 -2.7565 0.4820 1976TIP3 OH267436 5.019 0.868 3.640 0.5234 -0.3282 0.4651 1976TIP3 H167437 4.969 0.950 3.640 -1.1030 -1.2748 0.6621 1976TIP3 H267438 5.099 0.889 3.687 0.1217 1.1403 0.5421 1977TIP3 OH267439 8.442 7.896 9.906 -0.3069 -0.6047 -0.1094 1977TIP3 H167440 8.401 7.887 9.821 0.8689 0.8683 -0.8746 1977TIP3 H267441 8.534 7.874 9.891 -0.5440 -2.9103 1.3630 1978TIP3 OH267442 5.066 0.632 8.613 -0.3899 0.0721 -0.0383 1978TIP3 H167443 5.105 0.627 8.526 -2.9237 -2.4098 -1.2269 1978TIP3 H267444 4.974 0.609 8.599 -1.3837 1.5103 3.0765 1979TIP3 OH267445 1.731 11.256 9.115 -0.3291 -0.1949 0.0401 1979TIP3 H167446 1.717 11.312 9.039 -1.7535 -0.0316 0.4075 1979TIP3 H267447 1.672 11.290 9.182 0.1382 -0.9888 0.8866 1980TIP3 OH267448 7.984 0.818 10.841 -0.6905 0.3769 -0.2709 1980TIP3 H167449 7.942 0.749 10.789 -0.7027 -0.8373 1.2935 1980TIP3 H267450 8.000 0.778 10.926 0.3966 1.9501 0.3096 1981TIP3 OH267451 3.937 10.442 9.361 0.0221 0.7206 -0.1099 1981TIP3 H167452 4.011 10.423 9.304 0.6758 0.1836 0.8988 1981TIP3 H267453 3.906 10.528 9.332 2.2263 1.8391 0.6898 1982TIP3 OH267454 10.591 10.653 10.658 0.1052 0.3800 0.3052 1982TIP3 H167455 10.661 10.654 10.594 -0.2194 1.3138 -0.0565 1982TIP3 H267456 10.605 10.573 10.709 0.2918 -0.4393 -1.0029 1983TIP3 OH267457 10.327 6.849 2.833 -0.1325 -0.2500 0.3147 1983TIP3 H167458 10.367 6.925 2.875 -0.2090 -0.4973 0.8481 1983TIP3 H267459 10.286 6.884 2.754 0.4131 0.1449 0.2036 1984TIP3 OH267460 0.440 1.631 3.028 -0.1213 0.4039 -0.1678 1984TIP3 H167461 0.459 1.604 2.938 -1.5296 1.7158 -0.9073 1984TIP3 H267462 0.416 1.551 3.073 0.7786 -0.2964 -0.8958 1985TIP3 OH267463 6.377 1.016 7.552 0.2091 -0.4502 0.0996 1985TIP3 H167464 6.454 1.072 7.538 -0.7062 0.4882 -1.5951 1985TIP3 H267465 6.390 0.944 7.490 -0.1549 -0.3991 -0.0364 1986TIP3 OH267466 0.660 2.814 9.930 -0.0340 0.1938 -0.0538 1986TIP3 H167467 0.702 2.766 9.859 -0.5903 1.3793 -1.2449 1986TIP3 H267468 0.620 2.747 9.984 0.9773 -0.7872 -0.4748 1987TIP3 OH267469 7.615 7.959 2.856 0.3857 0.7862 -0.3379 1987TIP3 H167470 7.567 7.961 2.773 0.8045 1.0539 -0.5771 1987TIP3 H267471 7.696 8.005 2.838 -0.1705 2.2147 0.6408 1988TIP3 OH267472 7.035 10.197 10.098 -0.3006 -0.0189 0.0580 1988TIP3 H167473 7.081 10.273 10.133 -0.0111 1.1822 -2.6469 1988TIP3 H267474 7.104 10.143 10.060 -0.7553 -0.0117 -0.8124 1989TIP3 OH267475 11.602 5.231 10.838 -0.6908 0.3550 -0.2176 1989TIP3 H167476 11.671 5.182 10.792 -1.3556 0.2827 -1.1681 1989TIP3 H267477 11.567 5.168 10.901 -0.2941 0.1973 -0.1491 1990TIP3 OH267478 5.906 6.178 1.724 -0.0754 0.5602 -0.0017 1990TIP3 H167479 5.838 6.216 1.669 0.1291 2.2009 0.8339 1990TIP3 H267480 5.969 6.141 1.663 -1.1563 -0.0315 -0.8012 1991TIP3 OH267481 4.408 0.604 8.836 0.2876 0.0481 -0.2655 1991TIP3 H167482 4.360 0.557 8.768 -0.5429 0.5116 -0.0086 1991TIP3 H267483 4.343 0.622 8.904 0.8902 0.4302 0.2252 1992TIP3 OH267484 11.780 9.354 7.875 0.1446 0.1558 0.2770 1992TIP3 H167485 11.789 9.261 7.857 0.3811 0.4221 -1.0858 1992TIP3 H267486 11.819 9.366 7.962 -0.6698 -1.1352 0.8565 1993TIP3 OH267487 7.767 10.452 2.450 0.5510 0.1678 0.4149 1993TIP3 H167488 7.702 10.505 2.404 1.0172 -0.2905 -0.8086 1993TIP3 H267489 7.733 10.363 2.446 1.2330 -0.0787 -0.2409 1994TIP3 OH267490 9.544 10.063 0.474 -0.2692 -0.5197 -0.3193 1994TIP3 H167491 9.472 10.126 0.480 -0.1172 -0.3819 0.0088 1994TIP3 H267492 9.606 10.089 0.542 -0.3686 -1.2267 0.0509 1995TIP3 OH267493 2.843 10.162 8.778 -0.8288 -0.3859 0.0483 1995TIP3 H167494 2.873 10.080 8.817 -1.1991 -0.8460 -0.6229 1995TIP3 H267495 2.812 10.138 8.691 -2.4906 0.1878 0.4452 1996TIP3 OH267496 4.662 2.568 9.043 -0.1643 -0.5865 -0.0475 1996TIP3 H167497 4.590 2.625 9.016 1.6237 1.9344 0.1186 1996TIP3 H267498 4.714 2.556 8.963 0.2240 -0.8198 0.2383 1997TIP3 OH267499 8.339 7.258 1.367 -0.0911 0.6561 0.0877 1997TIP3 H167500 8.255 7.219 1.342 -0.4353 1.4433 -0.0346 1997TIP3 H267501 8.358 7.223 1.453 -0.3208 0.1174 -0.0784 1998TIP3 OH267502 11.626 2.564 9.411 -0.3066 -0.0846 -0.1110 1998TIP3 H167503 11.649 2.597 9.324 -0.9824 -1.3686 -0.8138 1998TIP3 H267504 11.543 2.608 9.431 0.0212 0.4746 0.0503 1999TIP3 OH267505 4.121 9.651 1.697 0.1252 -0.2886 -0.3844 1999TIP3 H167506 4.141 9.645 1.604 -1.5105 0.0643 -0.8015 1999TIP3 H267507 4.025 9.659 1.700 0.1372 -0.4449 1.3333 2000TIP3 OH267508 8.790 1.770 8.639 0.5685 -0.5081 0.4753 2000TIP3 H167509 8.725 1.700 8.643 0.6069 -0.7189 -1.4397 2000TIP3 H267510 8.871 1.726 8.615 0.4977 0.1872 -1.2094 2001TIP3 OH267511 0.016 5.033 1.239 0.3318 0.6866 -0.7297 2001TIP3 H167512 0.020 5.045 1.334 2.8435 2.1138 -0.9296 2001TIP3 H267513 12.103 5.076 1.213 -0.9827 -0.6839 0.8269 2002TIP3 OH267514 4.707 0.538 4.011 -0.8728 -0.0240 -0.4762 2002TIP3 H167515 4.744 0.621 3.981 -0.1103 0.3053 1.2843 2002TIP3 H267516 4.652 0.509 3.938 -2.1364 2.6254 -0.6705 2003TIP3 OH267517 11.958 8.763 0.517 1.0262 0.2665 0.3166 2003TIP3 H167518 11.870 8.727 0.509 0.9178 0.2053 1.5732 2003TIP3 H267519 11.972 8.812 0.436 -0.2100 0.3936 0.1668 2004TIP3 OH267520 0.912 4.178 2.241 -0.0481 -0.3346 0.6160 2004TIP3 H167521 0.946 4.132 2.165 -1.4477 -0.6513 0.1524 2004TIP3 H267522 0.860 4.112 2.288 -0.3200 0.2107 1.1001 2005TIP3 OH267523 3.944 10.709 9.824 -0.4396 0.3035 0.0924 2005TIP3 H167524 3.851 10.726 9.810 -0.0271 2.0222 -0.8796 2005TIP3 H267525 3.962 10.630 9.772 -1.1660 0.4987 -0.4747 2006TIP3 OH267526 1.686 11.612 7.343 0.1133 0.7090 0.5214 2006TIP3 H167527 1.656 11.608 7.252 1.3231 1.7337 0.0492 2006TIP3 H267528 1.662 11.527 7.380 0.6878 -0.2170 -1.1129 2007TIP3 OH267529 8.877 2.638 1.869 -0.0797 -0.2641 -0.1495 2007TIP3 H167530 8.923 2.564 1.830 -0.7303 -1.4036 1.1552 2007TIP3 H267531 8.933 2.666 1.941 -0.2737 -0.0980 -0.0612 2008TIP3 OH267532 5.504 2.011 8.313 -0.7095 0.5492 0.6826 2008TIP3 H167533 5.589 1.996 8.273 0.9859 1.1775 3.7496 2008TIP3 H267534 5.461 2.074 8.255 2.2889 2.7859 0.6591 2009TIP3 OH267535 7.880 1.162 0.196 0.1581 0.2887 0.2640 2009TIP3 H167536 7.911 1.097 0.260 -2.0405 -0.6646 0.4883 2009TIP3 H267537 7.803 1.201 0.238 -0.1483 1.0932 -0.9942 2010TIP3 OH267538 10.310 11.317 1.112 -0.1064 -0.0854 0.6399 2010TIP3 H167539 10.353 11.231 1.112 -1.3120 -0.7394 -1.0952 2010TIP3 H267540 10.377 11.377 1.079 -0.5774 -1.2076 -2.7090 2011TIP3 OH267541 10.247 9.119 2.102 -0.7137 0.0742 0.0198 2011TIP3 H167542 10.235 9.025 2.085 0.4404 -0.3530 1.4144 2011TIP3 H267543 10.226 9.161 2.018 -3.4689 -1.2010 -0.0360 2012TIP3 OH267544 1.834 0.314 1.604 -0.0700 -0.0733 -0.0871 2012TIP3 H167545 1.761 0.355 1.649 1.0484 -0.3058 2.0682 2012TIP3 H267546 1.834 0.353 1.517 -1.5150 1.4408 0.5437 2013TIP3 OH267547 7.219 0.102 3.841 -0.3658 -0.1856 0.4177 2013TIP3 H167548 7.180 0.149 3.767 -0.5453 -0.8171 0.0960 2013TIP3 H267549 7.144 0.076 3.895 -0.2211 0.4039 0.9014 2014TIP3 OH267550 4.099 6.014 0.413 0.3702 -0.0301 0.0626 2014TIP3 H167551 4.120 6.020 0.506 -0.2910 -0.9135 0.2775 2014TIP3 H267552 4.183 5.995 0.371 0.4816 -0.8015 0.6089 2015TIP3 OH267553 3.081 9.647 10.992 0.1494 0.3577 0.1231 2015TIP3 H167554 3.143 9.700 11.043 -0.4009 0.7071 0.4296 2015TIP3 H267555 3.137 9.597 10.932 0.5338 3.3234 -2.1862 2016TIP3 OH267556 2.026 4.184 10.079 -0.5531 -0.6416 0.2809 2016TIP3 H167557 1.940 4.208 10.046 -0.9953 0.4531 2.1043 2016TIP3 H267558 2.085 4.250 10.042 0.2419 -3.2345 -3.7171 2017TIP3 OH267559 7.737 7.630 9.314 0.3109 0.2363 0.0765 2017TIP3 H167560 7.694 7.556 9.271 0.1040 0.8017 -0.7133 2017TIP3 H267561 7.723 7.704 9.255 3.0202 0.2948 -0.6399 2018TIP3 OH267562 9.342 11.806 3.490 0.1077 -0.2784 -0.6095 2018TIP3 H167563 9.281 11.847 3.428 -0.9931 -0.1080 0.5382 2018TIP3 H267564 9.291 11.797 3.571 2.2116 1.8243 1.1004 2019TIP3 OH267565 6.983 2.623 0.556 0.2289 -0.2260 -0.2553 2019TIP3 H167566 7.034 2.629 0.637 -1.1810 0.9284 0.6044 2019TIP3 H267567 6.997 2.707 0.513 -0.0971 -0.3216 -0.5520 2020TIP3 OH267568 10.102 4.619 8.838 -0.0120 0.4394 0.0309 2020TIP3 H167569 10.012 4.588 8.830 -0.1153 0.8525 -0.4392 2020TIP3 H267570 10.155 4.549 8.799 -0.3265 1.2856 -2.0836 2021TIP3 OH267571 2.205 6.390 3.774 0.5353 -0.3036 -0.1356 2021TIP3 H167572 2.194 6.485 3.781 -2.3630 -0.5949 0.6760 2021TIP3 H267573 2.223 6.362 3.864 -0.0229 -0.6276 -0.1197 2022TIP3 OH267574 6.336 8.797 7.916 0.4074 0.6120 0.0703 2022TIP3 H167575 6.319 8.703 7.927 3.0423 0.2348 1.9250 2022TIP3 H267576 6.429 8.801 7.891 0.6562 2.7601 1.1593 2023TIP3 OH267577 8.197 6.867 8.790 0.6503 -0.4433 -0.3475 2023TIP3 H167578 8.272 6.812 8.817 0.6437 -0.5251 -0.4931 2023TIP3 H267579 8.191 6.934 8.857 -1.1351 -2.2627 1.4574 2024TIP3 OH267580 9.861 12.112 7.748 -0.2475 0.3642 -0.3135 2024TIP3 H167581 9.884 12.089 7.658 -1.1600 0.5445 -0.6049 2024TIP3 H267582 9.846 12.028 7.792 -2.2919 0.3028 -1.0269 2025TIP3 OH267583 11.269 10.217 2.026 -0.0314 0.2040 -0.1893 2025TIP3 H167584 11.306 10.305 2.014 1.7131 -0.7881 -3.2821 2025TIP3 H267585 11.338 10.158 1.995 -1.0364 -2.3426 2.0834 2026TIP3 OH267586 5.514 10.897 8.270 0.4308 -0.2091 0.3304 2026TIP3 H167587 5.551 10.836 8.333 1.9326 0.1469 -0.1759 2026TIP3 H267588 5.550 10.982 8.293 -2.5678 0.8278 1.7924 2027TIP3 OH267589 1.505 10.484 2.874 0.1768 0.2815 0.2606 2027TIP3 H167590 1.488 10.414 2.810 2.2074 0.7770 -0.8998 2027TIP3 H267591 1.456 10.457 2.952 -0.2956 -1.6634 -0.6469 2028TIP3 OH267592 5.848 1.934 9.816 0.3731 0.0943 0.8820 2028TIP3 H167593 5.937 1.949 9.848 0.1511 0.6571 1.2519 2028TIP3 H267594 5.797 1.916 9.895 -0.0307 0.7484 0.7780 2029TIP3 OH267595 10.527 0.752 1.317 0.2709 -0.6921 -0.2281 2029TIP3 H167596 10.583 0.724 1.244 1.6047 -0.3917 0.6406 2029TIP3 H267597 10.533 0.680 1.380 0.4078 -0.2649 0.2537 2030TIP3 OH267598 11.297 8.748 1.610 -0.1727 0.1628 0.3548 2030TIP3 H167599 11.247 8.771 1.688 -0.0315 1.2264 0.1449 2030TIP3 H267600 11.302 8.830 1.560 -0.2791 -0.5059 -0.7746 2031TIP3 OH267601 10.597 8.391 8.030 0.2962 0.3500 -0.1572 2031TIP3 H167602 10.663 8.426 8.088 -0.3762 -0.7844 1.3552 2031TIP3 H267603 10.646 8.358 7.954 0.9957 3.8036 -1.3593 2032TIP3 OH267604 9.117 11.671 3.074 -0.2422 -0.1054 0.4415 2032TIP3 H167605 9.048 11.636 3.018 0.3849 -1.6476 0.5806 2032TIP3 H267606 9.138 11.756 3.036 0.3847 -1.2214 -1.8712 2033TIP3 OH267607 6.861 8.635 1.661 -0.3858 0.2342 0.1274 2033TIP3 H167608 6.802 8.560 1.664 -1.5930 1.1559 0.0484 2033TIP3 H267609 6.944 8.599 1.628 -0.2198 -1.4865 2.2056 2034TIP3 OH267610 1.404 11.614 2.951 -0.1570 0.3225 0.7560 2034TIP3 H167611 1.422 11.679 2.883 -0.2830 1.0476 1.4048 2034TIP3 H267612 1.338 11.655 3.006 -2.3440 -1.4383 -0.3685 2035TIP3 OH267613 11.432 8.415 9.373 -0.0558 0.3908 -0.2939 2035TIP3 H167614 11.379 8.337 9.357 1.1467 -0.3994 -0.5007 2035TIP3 H267615 11.429 8.425 9.469 0.3271 -0.3043 -0.2017 2036TIP3 OH267616 2.249 10.106 9.906 -0.5958 -0.5553 -0.4218 2036TIP3 H167617 2.329 10.128 9.858 1.1221 -1.0786 2.0378 2036TIP3 H267618 2.178 10.129 9.845 1.3431 0.9250 -2.2955 2037TIP3 OH267619 8.806 3.175 1.508 0.1590 0.3416 0.5119 2037TIP3 H167620 8.740 3.131 1.455 0.6657 1.1614 -0.8641 2037TIP3 H267621 8.758 3.242 1.556 -0.5750 -1.4557 2.4280 2038TIP3 OH267622 7.397 11.312 0.022 -0.4508 -0.0488 -0.4893 2038TIP3 H167623 7.442 11.259 0.087 -0.2146 -1.2208 -1.5680 2038TIP3 H267624 7.341 11.371 0.073 -0.0237 -0.6985 0.7653 2039TIP3 OH267625 4.617 0.411 1.747 0.0764 -0.0816 -0.2452 2039TIP3 H167626 4.593 0.369 1.664 -2.0997 1.8853 -0.6998 2039TIP3 H267627 4.574 0.358 1.814 0.0124 -0.4169 -0.5486 2040TIP3 OH267628 8.762 2.533 10.947 -0.0305 -0.4172 -0.1867 2040TIP3 H167629 8.733 2.580 11.025 0.2101 -1.5781 0.6236 2040TIP3 H267630 8.785 2.445 10.978 3.1384 -0.0014 -0.9311 2041TIP3 OH267631 0.338 6.873 10.234 -0.0099 0.3270 -0.2495 2041TIP3 H167632 0.378 6.787 10.236 0.7326 0.6515 -0.7170 2041TIP3 H267633 0.400 6.927 10.184 1.8392 2.2603 3.7065 2042TIP3 OH267634 5.088 11.488 2.239 -0.1405 0.0562 0.4628 2042TIP3 H167635 5.059 11.567 2.194 -0.8930 -0.2976 0.3063 2042TIP3 H267636 5.139 11.520 2.314 0.4012 0.6614 -0.1453 2043TIP3 OH267637 7.508 9.630 1.826 -0.4908 -0.4343 0.4809 2043TIP3 H167638 7.435 9.608 1.885 -1.5500 0.3201 -0.5318 2043TIP3 H267639 7.545 9.710 1.863 -1.2326 0.1080 0.0706 2044TIP3 OH267640 8.248 0.408 1.456 0.1595 -0.1428 0.0148 2044TIP3 H167641 8.305 0.454 1.395 -1.5225 1.1407 -0.6693 2044TIP3 H267642 8.236 0.321 1.416 0.0172 0.2814 -0.8829 2045TIP3 OH267643 4.618 7.959 7.979 -0.5033 -0.2929 -0.3592 2045TIP3 H167644 4.603 7.953 7.885 0.1322 0.6869 -0.5463 2045TIP3 H267645 4.583 7.878 8.015 -1.8905 -0.1428 -1.2905 2046TIP3 OH267646 0.541 2.905 1.814 -0.1358 -0.2109 -0.4419 2046TIP3 H167647 0.628 2.869 1.834 -0.7177 -1.2050 0.3573 2046TIP3 H267648 0.522 2.964 1.888 0.0722 0.4184 -0.8812 2047TIP3 OH267649 9.644 3.084 10.179 0.0007 0.4347 -0.1254 2047TIP3 H167650 9.709 3.107 10.112 -0.6265 1.8379 -0.2983 2047TIP3 H267651 9.575 3.040 10.131 1.0483 -1.6576 0.1519 2048TIP3 OH267652 3.503 1.019 2.354 -0.1645 -0.0153 0.5317 2048TIP3 H167653 3.442 1.050 2.420 0.4846 -2.1750 2.2651 2048TIP3 H267654 3.564 0.963 2.402 1.2828 -0.4398 -1.6521 2049TIP3 OH267655 11.387 0.720 2.885 -0.8457 0.1269 0.2099 2049TIP3 H167656 11.406 0.731 2.978 -1.8396 -1.6333 0.6682 2049TIP3 H267657 11.457 0.663 2.853 -0.8824 0.1718 0.0500 2050TIP3 OH267658 5.480 9.583 0.074 -0.1316 -0.1306 0.7403 2050TIP3 H167659 5.547 9.516 0.089 0.6566 0.1343 -1.2494 2050TIP3 H267660 5.408 9.535 0.032 -0.6048 -0.1483 1.5499 2051TIP3 OH267661 10.614 0.842 9.151 -0.0168 -0.3923 -0.5327 2051TIP3 H167662 10.607 0.931 9.185 0.3451 0.8532 -3.4569 2051TIP3 H267663 10.688 0.804 9.198 -0.1832 0.8077 0.7557 2052TIP3 OH267664 0.479 1.131 3.686 0.4518 -0.2748 0.4355 2052TIP3 H167665 0.500 1.198 3.620 -0.1044 -0.7016 -0.1956 2052TIP3 H267666 0.540 1.147 3.757 0.5050 0.7434 0.1809 2053TIP3 OH267667 10.000 9.792 0.441 -0.1622 -0.5167 0.4258 2053TIP3 H167668 9.936 9.818 0.375 -0.3791 -0.3414 0.7015 2053TIP3 H267669 10.015 9.871 0.492 0.7430 -0.3978 -0.0194 2054TIP3 OH267670 8.273 10.617 1.050 0.0251 0.6733 -0.1665 2054TIP3 H167671 8.355 10.580 1.017 0.3470 -0.1478 1.4687 2054TIP3 H267672 8.205 10.567 1.005 0.4352 0.0277 -0.0794 2055TIP3 OH267673 5.226 11.245 2.418 0.2766 0.0941 -0.1232 2055TIP3 H167674 5.174 11.289 2.486 1.3532 2.1360 -0.5445 2055TIP3 H267675 5.161 11.197 2.366 -0.6663 -0.8351 1.8106 2056TIP3 OH267676 4.909 10.651 1.224 0.4234 0.5194 0.3653 2056TIP3 H167677 4.926 10.704 1.147 -0.2216 -0.1830 -0.2723 2056TIP3 H267678 4.996 10.638 1.264 1.0126 -0.4752 -1.1524 2057TIP3 OH267679 5.861 8.694 7.632 0.0139 0.6021 0.2152 2057TIP3 H167680 5.831 8.780 7.601 0.0370 1.0373 1.3490 2057TIP3 H267681 5.952 8.708 7.658 0.2581 0.0365 -0.3145 2058TIP3 OH267682 8.099 9.463 3.261 -0.4605 0.3657 -0.1198 2058TIP3 H167683 8.008 9.451 3.289 -0.2988 1.7675 1.1508 2058TIP3 H267684 8.148 9.398 3.311 -0.1440 2.9833 3.3471 2059TIP3 OH267685 7.798 10.582 3.400 -0.3127 -0.0873 -0.6095 2059TIP3 H167686 7.780 10.491 3.423 -0.9450 -0.0060 -0.7704 2059TIP3 H267687 7.880 10.602 3.444 -0.0823 -0.7866 -0.7091 2060TIP3 OH267688 6.048 4.128 0.306 0.3819 0.1872 0.6009 2060TIP3 H167689 5.960 4.098 0.328 0.7370 -1.7396 -0.3989 2060TIP3 H267690 6.106 4.077 0.362 1.0032 -1.0110 -1.0660 2061TIP3 OH267691 7.743 4.561 9.853 -0.9113 -0.0451 -0.2721 2061TIP3 H167692 7.779 4.472 9.849 -3.4685 -1.1377 -1.2145 2061TIP3 H267693 7.719 4.574 9.944 -0.4236 -0.2693 -0.1106 2062TIP3 OH267694 2.140 8.780 7.715 -0.3657 -0.6035 -0.0487 2062TIP3 H167695 2.055 8.821 7.699 0.1872 0.5563 -0.1217 2062TIP3 H267696 2.185 8.842 7.773 0.1210 -1.6094 0.6803 2063TIP3 OH267697 12.022 2.311 8.840 0.1357 -0.0537 0.1782 2063TIP3 H167698 11.935 2.295 8.803 0.2977 2.2077 -1.4368 2063TIP3 H267699 12.060 2.377 8.782 2.5741 -0.2848 1.3996 2064TIP3 OH267700 1.788 3.013 8.355 0.2056 -0.6261 0.3376 2064TIP3 H167701 1.740 3.026 8.273 0.7023 0.0017 0.1358 2064TIP3 H267702 1.780 2.920 8.373 -0.3452 -0.6791 -0.1546 2065TIP3 OH267703 11.727 8.055 1.822 0.4511 0.7592 0.2664 2065TIP3 H167704 11.752 8.119 1.755 -0.5588 0.5115 -0.3772 2065TIP3 H267705 11.689 8.108 1.892 1.4090 1.0133 0.6033 2066TIP3 OH267706 5.016 0.029 9.854 -0.2449 0.2276 0.0870 2066TIP3 H167707 5.105 0.059 9.875 -0.6380 -0.4570 3.0903 2066TIP3 H267708 4.959 0.099 9.884 -0.7934 0.4633 -1.4209 2067TIP3 OH267709 9.749 4.334 1.422 0.0666 0.2649 -0.4974 2067TIP3 H167710 9.789 4.410 1.380 1.6317 0.5680 1.3529 2067TIP3 H267711 9.756 4.264 1.357 -0.6409 1.4749 -1.9227 2068TIP3 OH267712 2.961 3.357 9.565 -0.9369 -0.0921 0.3533 2068TIP3 H167713 3.010 3.362 9.483 -0.9551 0.3339 0.3695 2068TIP3 H267714 2.900 3.284 9.552 -0.6761 -0.2712 0.1329 2069TIP3 OH267715 6.502 10.164 2.322 0.2214 -0.2786 0.6579 2069TIP3 H167716 6.571 10.175 2.256 -0.5242 -0.4985 -0.1924 2069TIP3 H267717 6.480 10.252 2.350 1.4382 -0.2512 1.5824 2070TIP3 OH267718 8.584 10.765 9.229 0.3354 0.2420 0.0877 2070TIP3 H167719 8.668 10.725 9.252 0.6237 1.1739 0.7155 2070TIP3 H267720 8.554 10.715 9.153 2.4170 1.0966 -1.4311 2071TIP3 OH267721 11.480 9.278 1.582 0.0272 0.0590 0.0053 2071TIP3 H167722 11.573 9.293 1.599 0.7567 -2.0738 -1.6257 2071TIP3 H267723 11.462 9.192 1.621 -0.4527 -0.8894 -2.1581 2072TIP3 OH267724 5.774 3.626 9.534 0.5207 -0.1264 -0.5784 2072TIP3 H167725 5.870 3.629 9.534 0.5450 -0.8438 -0.3162 2072TIP3 H267726 5.748 3.678 9.610 0.8121 -2.6028 1.3493 2073TIP3 OH267727 9.415 10.165 0.119 0.4317 0.0654 0.1967 2073TIP3 H167728 9.484 10.220 0.156 0.8914 -0.7034 0.5115 2073TIP3 H267729 9.457 10.120 0.046 -0.0207 0.3537 -0.2464 2074TIP3 OH267730 3.918 1.433 1.453 -0.1824 0.3514 -0.0041 2074TIP3 H167731 3.853 1.461 1.389 -0.6691 -2.8084 -1.0390 2074TIP3 H267732 3.882 1.460 1.537 -0.9310 2.0071 -0.8141 2075TIP3 OH267733 9.180 5.422 9.954 0.1175 0.2677 0.4168 2075TIP3 H167734 9.186 5.328 9.969 -2.5984 0.3633 2.9371 2075TIP3 H267735 9.264 5.457 9.983 0.0799 -1.1238 2.3864 2076TIP3 OH267736 9.713 10.447 2.149 -0.1306 -0.2386 0.5880 2076TIP3 H167737 9.790 10.395 2.125 -0.6476 0.1704 -2.2475 2076TIP3 H267738 9.641 10.405 2.102 -1.3128 0.5548 1.6345 2077TIP3 OH267739 8.524 5.450 0.067 -0.4388 0.4642 0.0717 2077TIP3 H167740 8.437 5.487 0.049 -0.0620 0.3556 -2.2406 2077TIP3 H267741 8.514 5.409 0.153 -2.8465 -0.0581 -0.3621 2078TIP3 OH267742 8.045 6.922 9.503 -0.2579 -0.1119 -0.0265 2078TIP3 H167743 8.071 7.003 9.458 1.8783 -0.6727 0.0763 2078TIP3 H267744 8.033 6.948 9.594 -0.5685 0.2612 -0.1686 2079TIP3 OH267745 11.638 9.926 11.038 0.1315 -0.1915 -0.4307 2079TIP3 H167746 11.558 9.938 0.022 0.3211 0.9801 -0.3964 2079TIP3 H267747 11.693 9.869 0.023 0.4770 1.2775 0.8498 2080TIP3 OH267748 0.904 1.679 2.540 0.8145 -0.2256 -0.2256 2080TIP3 H167749 0.892 1.602 2.596 0.2454 0.2350 0.2982 2080TIP3 H267750 0.842 1.744 2.574 1.9020 0.7845 -0.0965 2081TIP3 OH267751 1.192 0.224 0.959 0.3082 0.5698 0.0393 2081TIP3 H167752 1.268 0.209 1.016 -1.6645 -2.3101 2.1946 2081TIP3 H267753 1.206 0.166 0.885 1.7047 2.5431 -1.3563 2082TIP3 OH267754 7.416 0.430 1.477 0.1615 -0.1113 0.7275 2082TIP3 H167755 7.487 0.465 1.530 -0.2313 -0.7957 1.7284 2082TIP3 H267756 7.436 0.459 1.388 1.8471 -0.5295 0.9351 2083TIP3 OH267757 1.358 11.613 7.830 0.1363 -1.0338 0.1064 2083TIP3 H167758 1.393 11.579 7.747 -0.1937 -1.7504 0.2474 2083TIP3 H267759 1.342 11.534 7.882 -3.7161 -1.0270 -0.7493 2084TIP3 OH267760 1.988 2.120 7.437 -0.1020 -0.0112 0.4772 2084TIP3 H167761 2.007 2.069 7.358 2.3578 1.4219 0.0444 2084TIP3 H267762 1.944 2.198 7.405 -2.2086 -0.9009 0.9657 2085TIP3 OH267763 9.344 2.328 3.491 -0.0032 0.0009 0.6140 2085TIP3 H167764 9.422 2.335 3.547 0.1535 3.1270 0.1663 2085TIP3 H267765 9.346 2.237 3.460 4.0950 0.1511 -0.2106 2086TIP3 OH267766 5.519 1.479 10.761 0.1221 -0.1323 -0.2505 2086TIP3 H167767 5.439 1.444 10.722 0.0899 0.4283 -0.7065 2086TIP3 H267768 5.496 1.569 10.785 0.6287 0.0512 -0.4398 2087TIP3 OH267769 1.769 11.130 1.964 0.2144 0.3523 0.7946 2087TIP3 H167770 1.687 11.126 1.915 -0.4525 0.6596 1.8428 2087TIP3 H267771 1.812 11.209 1.931 0.3900 -0.1418 -0.1961 2088TIP3 OH267772 1.044 6.888 10.508 -0.5071 0.2175 0.3568 2088TIP3 H167773 0.989 6.820 10.467 -1.2224 1.3985 -0.7336 2088TIP3 H267774 1.116 6.839 10.548 -3.3194 -1.6469 3.7164 2089TIP3 OH267775 4.350 11.409 10.712 0.7772 0.0590 0.0419 2089TIP3 H167776 4.440 11.384 10.732 0.8421 0.1823 -0.0961 2089TIP3 H267777 4.310 11.330 10.677 0.5410 -0.2777 1.0524 2090TIP3 OH267778 10.647 4.436 2.792 -0.1210 -0.3828 -0.0583 2090TIP3 H167779 10.693 4.403 2.870 -0.0035 -2.2650 -0.8807 2090TIP3 H267780 10.594 4.363 2.762 -0.3555 0.3834 -1.6383 2091TIP3 OH267781 11.888 6.796 10.367 0.2264 -0.0070 0.2958 2091TIP3 H167782 11.940 6.876 10.373 -0.0609 0.1423 0.8917 2091TIP3 H267783 11.816 6.810 10.429 -1.5489 0.5541 -1.8004 2092TIP3 OH267784 10.594 8.915 0.038 -0.1860 -0.3675 0.2579 2092TIP3 H167785 10.598 8.929 0.132 0.1391 1.5079 -0.0116 2092TIP3 H267786 10.685 8.896 0.013 -0.0117 0.6213 0.1188 2093TIP3 OH267787 11.579 11.768 0.278 0.2257 -0.0894 0.5267 2093TIP3 H167788 11.661 11.729 0.308 -1.0659 -1.8306 2.0099 2093TIP3 H267789 11.557 11.720 0.198 -1.2383 -2.4319 2.2181 2094TIP3 OH267790 8.428 7.552 1.527 -0.1384 -0.2500 -0.1694 2094TIP3 H167791 8.483 7.489 1.480 1.4671 0.6888 0.3790 2094TIP3 H267792 8.490 7.608 1.574 -1.6314 -0.4983 2.2766 2095TIP3 OH267793 7.410 1.972 3.901 0.1283 -0.0682 0.1139 2095TIP3 H167794 7.494 1.958 3.945 0.7797 -0.1644 -1.1118 2095TIP3 H267795 7.363 1.889 3.911 0.0093 0.0960 1.1003 2096TIP3 OH267796 1.117 5.899 8.291 -0.0045 -0.3847 0.0339 2096TIP3 H167797 1.131 5.858 8.376 0.2256 2.0771 1.2875 2096TIP3 H267798 1.024 5.919 8.288 -0.0103 -0.4549 -0.2774 2097TIP3 OH267799 7.630 0.656 8.599 -0.2448 0.0587 0.1305 2097TIP3 H167800 7.697 0.635 8.664 -1.2560 0.6007 1.3995 2097TIP3 H267801 7.669 0.726 8.547 0.3815 0.0051 0.5151 2098TIP3 OH267802 7.274 11.250 7.979 0.0276 -0.2681 0.7589 2098TIP3 H167803 7.283 11.159 7.951 -0.9297 -0.6687 1.7080 2098TIP3 H267804 7.258 11.298 7.898 0.7003 -0.9036 0.2288 2099TIP3 OH267805 5.600 10.087 0.173 0.7297 -0.3241 0.6882 2099TIP3 H167806 5.686 10.097 0.133 0.0425 0.3436 -0.7028 2099TIP3 H267807 5.588 9.992 0.181 1.4790 -0.4227 0.6390 2100TIP3 OH267808 10.232 8.671 7.889 -0.2067 0.1176 -0.9166 2100TIP3 H167809 10.164 8.605 7.874 -2.3544 1.5101 1.8020 2100TIP3 H267810 10.293 8.630 7.950 -1.5003 0.5190 0.7147 2101TIP3 OH267811 4.142 2.566 1.887 0.0742 0.1065 0.0766 2101TIP3 H167812 4.079 2.605 1.948 -0.6474 -0.9770 0.0580 2101TIP3 H267813 4.150 2.475 1.916 0.6693 -0.0950 -0.6875 2102TIP3 OH267814 4.618 4.581 1.930 -0.1349 0.3200 -0.7410 2102TIP3 H167815 4.709 4.580 1.902 0.5929 1.1034 1.4046 2102TIP3 H267816 4.620 4.620 2.018 -2.5440 0.4322 -0.6640 2103TIP3 OH267817 5.682 0.526 10.435 -0.3443 -0.1478 -0.3772 2103TIP3 H167818 5.706 0.476 10.513 0.9717 0.2662 -0.4878 2103TIP3 H267819 5.705 0.469 10.362 -0.5612 -0.1042 -0.4815 2104TIP3 OH267820 2.285 1.340 10.234 0.4361 -0.0066 -0.5638 2104TIP3 H167821 2.236 1.309 10.157 -1.0850 1.1641 -0.1192 2104TIP3 H267822 2.221 1.392 10.283 2.4166 2.4908 -0.4687 2105TIP3 OH267823 3.340 1.623 4.182 -0.0252 -0.6994 0.4853 2105TIP3 H167824 3.248 1.633 4.204 -0.3666 -1.7653 -0.4173 2105TIP3 H267825 3.384 1.691 4.234 -1.4450 0.7208 -0.0840 2106TIP3 OH267826 3.040 10.067 9.482 -0.1184 0.3921 -0.3448 2106TIP3 H167827 2.958 10.042 9.524 -0.2837 0.8162 -0.4118 2106TIP3 H267828 3.072 10.140 9.535 1.1481 -0.9129 0.8029 2107TIP3 OH267829 0.576 0.553 8.552 0.2860 0.5222 0.4072 2107TIP3 H167830 0.508 0.611 8.586 -0.0274 0.3464 0.0878 2107TIP3 H267831 0.598 0.589 8.466 -0.9078 -0.5976 -0.4234 2108TIP3 OH267832 12.157 9.512 9.136 0.8621 -0.2180 0.4485 2108TIP3 H167833 0.054 9.581 9.153 0.2816 0.6919 -0.8620 2108TIP3 H267834 0.042 9.436 9.111 1.4931 -0.0928 1.3310 2109TIP3 OH267835 6.195 4.404 9.383 -0.0600 0.1408 -0.5550 2109TIP3 H167836 6.127 4.447 9.332 -1.3028 1.1688 1.8086 2109TIP3 H267837 6.267 4.468 9.387 -0.1402 0.2362 -0.6647 2110TIP3 OH267838 9.405 1.143 0.403 0.3934 -0.2843 -0.1083 2110TIP3 H167839 9.418 1.080 0.474 0.0012 1.0716 1.2212 2110TIP3 H267840 9.310 1.149 0.393 0.4239 0.1251 -0.1872 2111TIP3 OH267841 11.817 1.808 1.747 0.1331 0.3435 0.2001 2111TIP3 H167842 11.771 1.728 1.772 -0.8337 1.0345 0.6685 2111TIP3 H267843 11.905 1.798 1.784 0.3700 -0.9586 -0.6451 2112TIP3 OH267844 2.826 6.018 10.438 -0.0789 0.1364 -0.0332 2112TIP3 H167845 2.891 6.035 10.507 -0.9376 -0.1151 0.8632 2112TIP3 H267846 2.817 5.923 10.437 1.1529 -0.0142 -1.6869 2113TIP3 OH267847 5.690 7.826 2.872 -0.8697 0.6303 0.2281 2113TIP3 H167848 5.598 7.827 2.898 -0.8740 -0.4486 0.3215 2113TIP3 H267849 5.688 7.829 2.777 -1.0301 -0.0071 0.2085 2114TIP3 OH267850 8.882 6.696 10.440 -0.3607 0.1222 -0.0982 2114TIP3 H167851 8.836 6.639 10.378 0.0214 -1.4491 1.0182 2114TIP3 H267852 8.844 6.675 10.525 -1.6702 3.0309 0.1650 2115TIP3 OH267853 3.104 10.302 1.585 -0.0161 -0.3953 -0.3719 2115TIP3 H167854 3.029 10.244 1.588 0.4910 -1.1496 -1.4675 2115TIP3 H267855 3.130 10.302 1.493 0.9638 0.3072 -0.1080 2116TIP3 OH267856 1.669 5.268 10.332 -0.3013 -0.0708 -0.7123 2116TIP3 H167857 1.622 5.232 10.407 3.0603 -0.9564 1.1577 2116TIP3 H267858 1.616 5.244 10.257 -2.9428 -0.6591 1.1992 2117TIP3 OH267859 9.328 9.563 1.307 0.3283 0.1518 0.5623 2117TIP3 H167860 9.329 9.647 1.262 0.4794 0.8390 1.8119 2117TIP3 H267861 9.384 9.506 1.253 1.2099 1.1861 0.3552 2118TIP3 OH267862 8.433 10.713 8.480 0.1608 0.2846 -0.5036 2118TIP3 H167863 8.457 10.800 8.511 -0.1726 0.2130 -0.0456 2118TIP3 H267864 8.416 10.663 8.560 0.1721 -0.1503 -0.7715 2119TIP3 OH267865 1.856 10.598 1.054 0.1847 -0.6170 -0.3720 2119TIP3 H167866 1.786 10.661 1.068 2.3737 2.0112 -0.2707 2119TIP3 H267867 1.925 10.624 1.116 1.4207 -2.8057 -0.7154 2120TIP3 OH267868 8.005 11.921 0.225 0.1046 -0.1568 -0.3273 2120TIP3 H167869 7.912 11.939 0.211 0.0849 -0.1551 -0.2014 2120TIP3 H267870 8.035 11.994 0.279 0.2737 0.0549 -0.7044 2121TIP3 OH267871 7.855 8.553 9.671 -0.1829 -0.2385 0.8232 2121TIP3 H167872 7.913 8.495 9.621 1.6990 1.5381 0.8186 2121TIP3 H267873 7.770 8.543 9.629 0.6888 -1.0494 -0.8595 2122TIP3 OH267874 6.208 3.212 9.705 -0.4626 0.2129 -0.4755 2122TIP3 H167875 6.260 3.277 9.752 -0.4995 -0.9606 1.3001 2122TIP3 H267876 6.269 3.141 9.685 -0.5937 0.4245 -1.6620 2123TIP3 OH267877 8.146 10.173 0.885 0.2375 0.1250 1.2271 2123TIP3 H167878 8.150 10.165 0.790 0.2615 2.2999 1.0124 2123TIP3 H267879 8.132 10.083 0.916 2.3761 -0.9430 -0.6751 2124TIP3 OH267880 4.563 2.388 9.526 -0.0480 -0.4715 0.8681 2124TIP3 H167881 4.544 2.364 9.435 -1.2325 -1.9169 1.4510 2124TIP3 H267882 4.655 2.414 9.525 0.1536 -1.1029 -0.6175 2125TIP3 OH267883 7.558 1.758 10.841 0.0721 -0.2740 0.3272 2125TIP3 H167884 7.554 1.683 10.900 2.2412 0.9506 2.1980 2125TIP3 H267885 7.480 1.809 10.861 -0.0245 -0.6820 1.0223 2126TIP3 OH267886 4.670 1.734 0.157 -0.4117 0.3498 -0.4516 2126TIP3 H167887 4.619 1.725 0.237 0.2808 -1.1456 -0.1387 2126TIP3 H267888 4.608 1.767 0.092 -1.5809 -0.6404 0.1234 2127TIP3 OH267889 5.966 0.873 0.361 -0.7252 -0.0267 -0.2674 2127TIP3 H167890 5.888 0.816 0.360 -0.3274 -0.5880 0.0761 2127TIP3 H267891 6.037 0.815 0.389 0.0148 0.2492 -1.5319 2128TIP3 OH267892 5.744 10.420 0.966 0.5088 0.3594 -0.3285 2128TIP3 H167893 5.820 10.477 0.952 0.8992 -0.0660 0.0055 2128TIP3 H267894 5.696 10.422 0.883 0.4730 1.2336 -0.2881 2129TIP3 OH267895 5.014 0.379 3.288 -0.1538 -0.6736 0.4721 2129TIP3 H167896 5.086 0.407 3.231 -1.1651 -0.3313 -0.6867 2129TIP3 H267897 5.040 0.408 3.376 0.9383 -0.2253 0.0164 2130TIP3 OH267898 6.446 10.658 10.728 0.0577 -0.6767 0.0401 2130TIP3 H167899 6.537 10.678 10.751 0.5019 -1.3946 -1.0120 2130TIP3 H267900 6.405 10.744 10.716 0.4415 -0.3347 1.0092 2131TIP3 OH267901 0.198 11.217 1.029 -0.7382 -0.0061 -0.1941 2131TIP3 H167902 0.154 11.132 1.021 3.1260 -2.1173 -2.0695 2131TIP3 H267903 0.171 11.266 0.951 0.7051 -1.6118 -1.7959 2132TIP3 OH267904 5.308 10.709 2.998 0.2355 -0.1552 0.3424 2132TIP3 H167905 5.236 10.757 3.039 0.3225 0.2164 0.0641 2132TIP3 H267906 5.331 10.642 3.062 -1.1071 -1.0160 -0.0239 2133TIP3 OH267907 6.146 0.129 0.726 0.4512 -0.2481 -0.2932 2133TIP3 H167908 6.155 0.202 0.664 -1.3146 -1.4503 -2.0710 2133TIP3 H267909 6.148 0.051 0.672 -1.7773 -1.3402 1.0509 2134TIP3 OH267910 2.868 9.753 1.412 0.3146 -0.5332 -0.1353 2134TIP3 H167911 2.807 9.729 1.341 1.1667 -1.1457 -0.6875 2134TIP3 H267912 2.873 9.848 1.408 0.1188 -0.5398 -0.7103 2135TIP3 OH267913 3.964 11.600 8.358 -0.2680 0.1144 0.7667 2135TIP3 H167914 3.917 11.521 8.384 0.2264 -0.1666 0.8235 2135TIP3 H267915 3.903 11.672 8.375 -1.6920 -0.4250 -1.6152 2136TIP3 OH267916 11.332 4.573 0.246 0.0967 0.3135 -0.5942 2136TIP3 H167917 11.291 4.658 0.261 -1.0138 -0.4915 1.4388 2136TIP3 H267918 11.414 4.577 0.296 -1.6440 -0.9274 2.6936 2137TIP3 OH267919 10.046 3.260 9.557 -0.4327 -0.5052 0.1185 2137TIP3 H167920 10.090 3.255 9.473 1.1019 0.8916 0.7679 2137TIP3 H267921 10.099 3.206 9.616 -0.1949 0.3030 0.6675 2138TIP3 OH267922 3.796 9.391 10.757 -0.0276 0.4421 0.3458 2138TIP3 H167923 3.743 9.360 10.830 0.4933 -0.2485 0.4447 2138TIP3 H267924 3.745 9.462 10.718 -1.6540 -1.0424 -0.3769 2139TIP3 OH267925 4.032 4.851 1.991 -0.1827 -0.5418 0.0105 2139TIP3 H167926 3.939 4.846 2.013 -0.5404 1.0619 -0.9749 2139TIP3 H267927 4.035 4.913 1.917 1.4231 -2.2256 -1.4093 2140TIP3 OH267928 6.308 10.027 2.451 -0.0326 -0.2385 -0.0539 2140TIP3 H167929 6.374 10.017 2.520 0.4466 0.1232 -0.4550 2140TIP3 H267930 6.358 10.056 2.374 -0.7597 0.7696 -0.1552 2141TIP3 OH267931 0.560 2.628 0.640 -0.1470 -0.5867 0.2394 2141TIP3 H167932 0.494 2.645 0.573 0.5814 -1.0603 -0.6363 2141TIP3 H267933 0.517 2.647 0.723 -0.3193 2.6389 -0.4355 2142TIP3 OH267934 2.630 6.574 3.026 0.4233 0.2579 0.3795 2142TIP3 H167935 2.678 6.501 2.986 0.8446 -0.7809 2.6313 2142TIP3 H267936 2.684 6.600 3.100 -1.4436 0.4867 1.7162 2143TIP3 OH267937 5.620 8.390 8.830 -0.2000 0.3711 0.0577 2143TIP3 H167938 5.603 8.484 8.827 -2.2622 0.0332 -0.8794 2143TIP3 H267939 5.590 8.363 8.917 -0.1210 0.4842 0.1204 2144TIP3 OH267940 10.196 4.406 10.485 1.0029 -0.7763 0.0219 2144TIP3 H167941 10.200 4.311 10.489 -0.9555 -0.9885 -1.4667 2144TIP3 H267942 10.244 4.428 10.405 0.6641 -0.5945 -0.1317 2145TIP3 OH267943 11.350 2.257 4.006 0.2025 0.0519 0.1026 2145TIP3 H167944 11.393 2.171 4.011 -0.8448 -0.7290 -2.6365 2145TIP3 H267945 11.263 2.238 3.969 0.2250 2.3517 -1.3014 2146TIP3 OH267946 6.653 5.996 0.110 0.1165 0.3496 0.7253 2146TIP3 H167947 6.600 6.047 0.171 0.3788 2.0035 -0.3435 2146TIP3 H267948 6.646 6.044 0.027 0.9226 -1.0245 -0.1755 2147TIP3 OH267949 7.815 5.243 3.911 0.1107 -0.4655 0.0882 2147TIP3 H167950 7.893 5.292 3.935 -0.8285 0.2951 1.7973 2147TIP3 H267951 7.762 5.304 3.860 1.3246 -1.5259 -2.5993 2148TIP3 OH267952 2.057 11.697 2.098 0.2092 0.0617 0.2330 2148TIP3 H167953 2.051 11.654 2.183 3.7750 -2.0258 -0.3524 2148TIP3 H267954 1.976 11.675 2.054 -1.8810 1.4506 3.0745 2149TIP3 OH267955 10.316 10.373 9.096 -0.1878 -0.1223 0.3651 2149TIP3 H167956 10.260 10.405 9.026 -0.4238 0.7007 0.9092 2149TIP3 H267957 10.333 10.281 9.074 0.9093 0.4713 -1.5205 2150TIP3 OH267958 11.734 7.736 2.449 0.0027 0.0893 -0.6057 2150TIP3 H167959 11.801 7.708 2.388 -0.1643 -1.0079 -0.3061 2150TIP3 H267960 11.728 7.665 2.513 -0.4399 0.8155 0.1893 2151TIP3 OH267961 2.279 0.984 10.725 -0.3743 -0.0512 0.1712 2151TIP3 H167962 2.341 0.941 10.784 -0.5243 0.5921 0.8068 2151TIP3 H267963 2.251 0.914 10.665 -0.2428 -0.7197 0.8748 2152TIP3 OH267964 3.611 10.907 9.133 -0.8214 -0.0797 -0.1395 2152TIP3 H167965 3.523 10.930 9.162 -1.2909 0.7127 -2.0447 2152TIP3 H267966 3.621 10.950 9.048 1.2512 -0.5120 -0.1788 2153TIP3 OH267967 0.227 2.378 1.865 0.2311 -0.1565 1.0592 2153TIP3 H167968 0.240 2.319 1.940 -4.3436 -2.2857 0.5143 2153TIP3 H267969 0.142 2.353 1.829 1.6053 1.4529 -4.2836 2154TIP3 OH267970 3.974 5.472 2.433 -0.5894 0.0544 0.1658 2154TIP3 H167971 4.063 5.469 2.398 -1.7441 0.7808 -3.1466 2154TIP3 H267972 3.979 5.423 2.515 2.5960 -0.9040 -0.4743 2155TIP3 OH267973 7.154 1.468 0.117 -0.4324 0.4603 0.1713 2155TIP3 H167974 7.096 1.393 0.128 -1.5409 1.2273 -0.2430 2155TIP3 H267975 7.241 1.434 0.136 -0.9001 -0.9427 -0.0549 2156TIP3 OH267976 3.677 4.051 3.588 -0.5057 -0.4125 0.1871 2156TIP3 H167977 3.747 4.096 3.634 -0.7400 0.5564 -0.3955 2156TIP3 H267978 3.654 3.977 3.646 0.5144 -0.3423 0.6936 2157TIP3 OH267979 3.794 11.675 7.693 0.3215 -0.0249 0.0024 2157TIP3 H167980 3.738 11.640 7.623 -0.2101 0.1602 0.3280 2157TIP3 H267981 3.739 11.672 7.771 -0.4486 3.2939 -0.2687 2158TIP3 OH267982 0.250 3.267 8.327 -0.2270 0.1166 -0.3556 2158TIP3 H167983 0.249 3.178 8.361 0.3404 0.3210 0.2163 2158TIP3 H267984 0.342 3.290 8.322 -0.3813 0.8160 -0.1052 2159TIP3 OH267985 7.373 7.640 1.368 -0.2000 0.2813 0.1795 2159TIP3 H167986 7.283 7.668 1.348 -0.1840 2.1977 2.4568 2159TIP3 H267987 7.363 7.576 1.438 0.1773 -0.9022 -0.7972 2160TIP3 OH267988 10.679 3.107 1.964 0.0801 -0.4768 0.3534 2160TIP3 H167989 10.766 3.070 1.950 -0.3758 -0.9486 -1.4329 2160TIP3 H267990 10.690 3.201 1.948 0.3233 -0.4751 0.5183 2161TIP3 OH267991 7.769 2.640 1.958 -0.3381 0.9158 0.3411 2161TIP3 H167992 7.793 2.564 2.010 0.6698 0.3237 -0.9429 2161TIP3 H267993 7.825 2.711 1.991 -0.0598 0.6697 0.3996 2162TIP3 OH267994 0.750 11.681 2.747 -0.2378 -0.0627 1.3675 2162TIP3 H167995 0.769 11.714 2.659 1.3514 -0.0004 1.7172 2162TIP3 H267996 0.666 11.721 2.769 0.2772 1.4655 0.6510 2163TIP3 OH267997 8.036 0.756 2.275 -0.1365 -0.2944 0.3527 2163TIP3 H167998 7.953 0.802 2.284 -0.8217 -1.0938 -1.3883 2163TIP3 H267999 8.029 0.681 2.335 -0.8060 -0.5183 0.0045 2164TIP3 OH268000 11.037 6.934 3.247 0.0136 -0.5250 0.0442 2164TIP3 H168001 10.990 6.906 3.169 1.0434 -1.0356 -0.4243 2164TIP3 H268002 11.071 6.852 3.284 0.0908 -0.2215 0.6515 2165TIP3 OH268003 11.975 9.521 2.533 -0.1917 -0.2923 -0.4204 2165TIP3 H168004 12.002 9.430 2.529 0.0682 -0.2163 -0.3947 2165TIP3 H268005 12.049 9.567 2.573 -0.4666 -0.1314 -0.0915 2166TIP3 OH268006 4.633 1.907 3.689 0.0687 -0.6751 0.2343 2166TIP3 H168007 4.604 1.817 3.674 -0.1718 -0.5844 0.1552 2166TIP3 H268008 4.558 1.961 3.664 -0.1781 -0.4989 1.2976 2167TIP3 OH268009 9.176 0.888 0.284 0.2384 1.0949 -0.3224 2167TIP3 H168010 9.100 0.915 0.335 -0.2045 0.2769 -0.5344 2167TIP3 H268011 9.178 0.792 0.291 0.9824 1.0699 -0.6930 2168TIP3 OH268012 0.175 6.692 7.437 0.0392 0.1856 -0.1151 2168TIP3 H168013 0.245 6.697 7.372 1.3287 -0.1470 1.1967 2168TIP3 H268014 0.217 6.714 7.520 -0.9825 -1.8487 1.0156 2169TIP3 OH268015 7.023 4.427 0.040 -0.0363 -0.2339 0.5714 2169TIP3 H168016 7.003 4.495 0.104 -0.0139 -0.4995 0.8663 2169TIP3 H268017 7.114 4.402 0.059 0.4521 0.6524 -0.4678 2170TIP3 OH268018 10.034 8.470 7.800 0.0274 0.2153 0.2470 2170TIP3 H168019 10.084 8.389 7.805 0.5851 0.5957 1.2670 2170TIP3 H268020 10.014 8.481 7.707 0.5918 -0.6917 0.0055 2171TIP3 OH268021 10.181 11.251 1.774 0.2093 0.3271 0.2336 2171TIP3 H168022 10.184 11.198 1.853 1.4815 1.1419 0.7572 2171TIP3 H268023 10.161 11.339 1.804 0.0379 0.5209 -0.4261 2172TIP3 OH268024 2.123 2.924 9.705 0.1524 -0.0747 -0.4019 2172TIP3 H168025 2.061 2.948 9.774 0.2452 -0.8503 -0.0300 2172TIP3 H268026 2.109 2.989 9.636 -0.4999 0.2471 0.0208 2173TIP3 OH268027 2.742 7.377 0.500 -0.3782 0.5712 0.0377 2173TIP3 H168028 2.723 7.433 0.575 -0.1983 0.5590 0.0939 2173TIP3 H268029 2.818 7.418 0.458 -0.0290 0.1812 0.2777 2174TIP3 OH268030 6.945 8.279 8.350 0.4407 -0.1431 0.7112 2174TIP3 H168031 6.890 8.357 8.359 0.0106 -0.4096 0.4441 2174TIP3 H268032 7.034 8.311 8.364 0.3227 0.4856 0.0848 2175TIP3 OH268033 6.834 0.440 9.520 -0.0012 0.3589 -0.4340 2175TIP3 H168034 6.863 0.367 9.466 -0.7906 -0.0215 -0.3481 2175TIP3 H268035 6.818 0.402 9.606 -1.1417 0.4780 -0.5809 2176TIP3 OH268036 6.026 7.707 0.562 -0.2290 0.7380 -0.0361 2176TIP3 H168037 5.949 7.662 0.595 -1.3846 2.5996 -0.0103 2176TIP3 H268038 6.021 7.795 0.601 2.7989 0.4614 1.3125 2177TIP3 OH268039 10.907 9.755 6.785 0.4999 -0.6029 0.3264 2177TIP3 H168040 10.887 9.679 6.730 -0.7666 -0.9423 1.2005 2177TIP3 H268041 10.887 9.725 6.874 2.8122 -0.1754 1.0384 2178TIP3 OH268042 3.592 0.520 7.596 -0.1376 -0.6331 0.5207 2178TIP3 H168043 3.591 0.456 7.524 -2.5302 0.1825 -0.2673 2178TIP3 H268044 3.516 0.575 7.580 -0.0461 0.3526 3.0495 2179TIP3 OH268045 7.863 2.421 2.084 0.0844 -0.2502 0.6073 2179TIP3 H168046 7.866 2.370 2.165 0.1594 -1.4092 -0.1032 2179TIP3 H268047 7.946 2.400 2.041 0.4505 1.0646 0.6309 2180TIP3 OH268048 4.989 9.409 8.371 -0.4385 0.0088 0.0208 2180TIP3 H168049 4.925 9.365 8.316 0.2040 -1.2449 0.2353 2180TIP3 H268050 5.069 9.412 8.318 -0.2385 0.1309 0.3228 2181TIP3 OH268051 11.578 3.081 10.618 0.4217 -0.1072 0.0621 2181TIP3 H168052 11.647 3.016 10.601 1.5386 0.8371 0.8448 2181TIP3 H268053 11.509 3.031 10.661 0.3028 -1.2083 -1.3258 2182TIP3 OH268054 9.599 9.082 8.413 0.5256 0.2379 -0.1998 2182TIP3 H168055 9.652 9.020 8.363 2.8154 0.5082 1.6747 2182TIP3 H268056 9.540 9.028 8.465 2.0568 -0.4152 0.9357 2183TIP3 OH268057 4.504 10.491 1.017 -0.5784 -0.1893 0.1956 2183TIP3 H168058 4.420 10.466 1.055 -0.3974 -0.8608 0.1599 2183TIP3 H268059 4.558 10.514 1.092 -0.7486 0.1207 0.2269 2184TIP3 OH268060 1.598 5.075 9.565 -0.1802 0.0345 -0.2598 2184TIP3 H168061 1.673 5.056 9.622 0.0907 1.2406 -0.1800 2184TIP3 H268062 1.636 5.098 9.481 -0.4906 0.1321 -0.3764 2185TIP3 OH268063 11.992 8.466 0.477 -0.4639 -0.0343 -0.2269 2185TIP3 H168064 11.898 8.461 0.460 -0.4457 -1.3084 -0.0531 2185TIP3 H268065 12.017 8.377 0.503 0.5769 0.5411 0.8600 2186TIP3 OH268066 6.062 11.054 0.061 -0.4462 0.2772 -0.8079 2186TIP3 H168067 6.128 11.055 11.060 0.4314 -0.1931 -0.0065 2186TIP3 H268068 6.108 11.085 0.139 -1.0548 -0.4398 -0.1442 2187TIP3 OH268069 11.984 4.578 9.445 0.5987 -0.1205 -0.5789 2187TIP3 H168070 12.016 4.618 9.365 -1.4763 -2.1078 -2.5415 2187TIP3 H268071 11.919 4.639 9.479 1.3302 0.6215 -0.4539 2188TIP3 OH268072 11.041 9.357 2.203 0.2112 -0.6675 -0.3024 2188TIP3 H168073 11.022 9.264 2.212 -1.7788 -0.3299 -0.5319 2188TIP3 H268074 11.122 9.370 2.252 0.1621 -2.3968 0.3041 2189TIP3 OH268075 9.382 4.181 9.877 0.1984 -0.6893 -0.1252 2189TIP3 H168076 9.437 4.254 9.850 -0.6174 -0.1178 -0.2828 2189TIP3 H268077 9.435 4.133 9.941 0.7158 0.0862 0.0406 2190TIP3 OH268078 2.157 4.227 8.402 -0.7530 0.1798 -0.3928 2190TIP3 H168079 2.226 4.165 8.426 -1.9378 -0.2805 2.1338 2190TIP3 H268080 2.093 4.174 8.354 -0.4615 0.0793 -0.6722 2191TIP3 OH268081 7.231 2.491 3.227 -0.0167 -0.2853 0.3045 2191TIP3 H168082 7.197 2.422 3.169 -0.5350 0.5003 -0.3559 2191TIP3 H268083 7.281 2.444 3.293 2.6949 -1.1304 -2.1329 2192TIP3 OH268084 11.061 5.817 10.874 -0.2408 -0.5706 -0.4915 2192TIP3 H168085 11.046 5.826 10.780 -2.3814 -2.2506 -0.3702 2192TIP3 H268086 10.991 5.869 10.914 -0.2986 -1.1399 0.1587 2193TIP3 OH268087 5.306 8.504 9.709 -0.3961 -0.4739 -0.1975 2193TIP3 H168088 5.224 8.521 9.755 -1.3795 -0.3849 -1.9009 2193TIP3 H268089 5.374 8.539 9.767 -1.4005 -1.8396 1.9193 2194TIP3 OH268090 11.650 0.660 9.208 -0.1853 0.3917 -0.1047 2194TIP3 H168091 11.679 0.647 9.298 0.4075 -0.4146 -0.4045 2194TIP3 H268092 11.657 0.755 9.195 -1.6765 0.7302 1.1382 2195TIP3 OH268093 1.476 4.416 8.563 -0.1308 0.5875 -0.0045 2195TIP3 H168094 1.533 4.482 8.602 -0.4402 -0.2176 1.9153 2195TIP3 H268095 1.496 4.420 8.470 1.6365 1.6751 0.3645 2196TIP3 OH268096 3.905 9.427 9.260 -0.1245 -0.2184 0.2447 2196TIP3 H168097 3.922 9.333 9.268 -1.5889 -0.5426 -0.1925 2196TIP3 H268098 3.913 9.445 9.166 0.3122 0.1379 0.3447 2197TIP3 OH268099 0.482 5.797 1.939 -0.4320 -0.1884 -0.0129 2197TIP3 H168100 0.439 5.853 2.004 0.8961 0.7561 0.0915 2197TIP3 H268101 0.573 5.825 1.940 -0.1158 -1.0851 -1.3376 2198TIP3 OH268102 11.509 10.489 10.685 -0.2278 -0.5249 -0.4786 2198TIP3 H168103 11.583 10.467 10.740 0.2975 0.1885 -0.8899 2198TIP3 H268104 11.547 10.509 10.600 -0.9641 -0.9344 -0.9200 2199TIP3 OH268105 6.995 2.321 1.155 0.3966 0.0320 0.3313 2199TIP3 H168106 6.997 2.225 1.150 -1.0243 -0.0196 0.1451 2199TIP3 H268107 7.065 2.350 1.097 1.1879 -0.8980 0.7995 2200TIP3 OH268108 6.741 9.094 10.972 -0.1982 0.1071 -0.0188 2200TIP3 H168109 6.714 9.004 10.993 0.4269 -0.1848 -0.4530 2200TIP3 H268110 6.691 9.115 10.893 -0.6947 0.3164 0.3445 2201TIP3 OH268111 1.836 6.342 8.855 0.6821 -0.1835 -0.1844 2201TIP3 H168112 1.770 6.274 8.841 1.5693 -1.1213 0.0456 2201TIP3 H268113 1.911 6.295 8.891 1.7779 0.7175 -1.2103 2202TIP3 OH268114 10.549 4.966 0.918 0.0765 -0.5341 0.2070 2202TIP3 H168115 10.505 5.040 0.875 0.0191 -0.1265 0.9578 2202TIP3 H268116 10.491 4.892 0.903 -0.6993 -0.0760 0.8631 2203TIP3 OH268117 11.528 3.656 3.104 0.5267 0.8881 0.3608 2203TIP3 H168118 11.613 3.660 3.148 0.8389 0.1443 -0.1505 2203TIP3 H268119 11.490 3.573 3.133 0.2949 0.8739 0.0265 2204TIP3 OH268120 1.438 11.321 11.020 -0.4103 -0.8185 -0.1281 2204TIP3 H168121 1.391 11.265 10.958 -0.5079 -1.0202 0.1294 2204TIP3 H268122 1.513 11.354 10.970 0.3259 -2.1427 0.0734 2205TIP3 OH268123 4.307 11.934 0.460 -0.4030 0.0047 -0.4912 2205TIP3 H168124 4.400 11.954 0.446 0.0165 -1.9921 -0.8954 2205TIP3 H268125 4.264 12.020 0.462 1.5756 1.0451 0.8749 2206TIP3 OH268126 1.285 9.620 3.513 -0.4173 0.0116 0.3727 2206TIP3 H168127 1.225 9.560 3.468 0.5760 -0.5075 -0.2949 2206TIP3 H268128 1.336 9.563 3.571 0.0092 0.3177 0.3023 2207TIP3 OH268129 7.940 6.576 0.640 -0.5536 0.2450 -0.3998 2207TIP3 H168130 7.963 6.668 0.652 0.4608 0.1094 -1.1334 2207TIP3 H268131 8.018 6.527 0.669 -1.2026 -0.4101 0.3054 2208TIP3 OH268132 9.535 0.055 10.119 -0.4607 -0.6422 0.5474 2208TIP3 H168133 9.498 0.136 10.083 -0.1485 -1.2290 -1.1896 2208TIP3 H268134 9.593 0.023 10.051 0.2927 -1.7546 1.6763 2209TIP3 OH268135 12.105 4.420 8.372 -0.9830 -0.2167 0.3913 2209TIP3 H168136 12.139 4.402 8.459 1.7001 1.9043 -0.0923 2209TIP3 H268137 0.008 4.393 8.313 -1.0618 2.0739 -0.8496 2210TIP3 OH268138 5.991 10.808 0.171 0.0361 -0.0744 0.6529 2210TIP3 H168139 6.073 10.793 0.217 0.4876 -1.1957 -0.4375 2210TIP3 H268140 6.001 10.894 0.131 1.4754 -0.9034 -0.9415 2211TIP3 OH268141 2.589 9.408 9.551 -0.5098 -0.3993 -0.3733 2211TIP3 H168142 2.630 9.468 9.614 0.4689 -1.1076 -0.3247 2211TIP3 H268143 2.530 9.354 9.604 1.3796 -1.9798 0.2371 2212TIP3 OH268144 8.589 9.901 0.298 -0.7205 0.2943 -0.6591 2212TIP3 H168145 8.495 9.887 0.315 -1.2179 2.6875 -1.0975 2212TIP3 H268146 8.612 9.976 0.353 0.6964 0.3766 -1.3260 2213TIP3 OH268147 7.526 1.618 9.798 0.8773 0.3038 -0.7135 2213TIP3 H168148 7.524 1.586 9.888 0.1569 -0.5613 -1.0150 2213TIP3 H268149 7.534 1.713 9.805 -2.1120 0.5671 0.3408 2214TIP3 OH268150 7.431 2.400 10.638 -0.2359 0.7236 -0.0781 2214TIP3 H168151 7.380 2.340 10.692 1.3855 -1.3081 -0.6692 2214TIP3 H268152 7.478 2.455 10.700 -0.9769 0.7045 0.5074 2215TIP3 OH268153 5.267 1.376 2.997 -0.4779 -0.0235 0.3601 2215TIP3 H168154 5.209 1.320 3.048 0.4034 0.1364 1.5796 2215TIP3 H268155 5.270 1.336 2.910 -1.3509 -0.7793 0.6746 2216TIP3 OH268156 2.237 8.037 3.924 0.4723 -0.6118 -0.0882 2216TIP3 H168157 2.291 7.960 3.903 1.3686 -0.2032 0.6875 2216TIP3 H268158 2.298 8.111 3.922 0.2359 -0.3041 2.0502 2217TIP3 OH268159 5.114 11.990 3.246 0.1960 0.1463 -0.0087 2217TIP3 H168160 5.194 11.973 3.295 0.9087 -0.3476 -1.2905 2217TIP3 H268161 5.054 11.919 3.270 -0.5337 1.4232 2.2419 2218TIP3 OH268162 5.701 9.822 8.933 0.8259 -0.6740 0.5027 2218TIP3 H168163 5.640 9.894 8.949 1.4577 -0.1100 0.3909 2218TIP3 H268164 5.682 9.759 9.003 -2.2906 -2.1510 -1.4963 2219TIP3 OH268165 0.263 6.369 11.059 0.0292 -0.4157 -0.4270 2219TIP3 H168166 0.205 6.439 11.028 -0.5140 -0.7284 -0.1261 2219TIP3 H268167 0.228 6.346 0.077 0.8547 -0.3195 -0.0651 2220TIP3 OH268168 1.527 9.921 0.045 0.1616 0.4256 0.4226 2220TIP3 H168169 1.433 9.915 0.056 0.1099 -0.8578 -0.5319 2220TIP3 H268170 1.539 9.977 11.036 0.2513 1.9040 1.4752 2221TIP3 OH268171 1.877 3.411 0.712 0.4658 0.1628 0.0322 2221TIP3 H168172 1.794 3.418 0.760 -0.1728 -1.5412 -0.7462 2221TIP3 H268173 1.866 3.472 0.638 0.5836 1.1560 0.8128 2222TIP3 OH268174 10.811 7.491 7.660 0.0788 0.1003 -0.8768 2222TIP3 H168175 10.827 7.397 7.671 -0.1796 0.0011 -1.3415 2222TIP3 H268176 10.896 7.532 7.675 -0.0822 -0.0809 0.7536 2223TIP3 OH268177 11.331 7.015 1.761 0.1368 0.3564 0.1060 2223TIP3 H168178 11.287 6.981 1.839 -0.3724 -0.1023 -0.3719 2223TIP3 H268179 11.411 6.962 1.753 0.8972 1.3148 1.0803 2224TIP3 OH268180 11.578 7.483 1.654 -0.4689 0.7966 0.2722 2224TIP3 H168181 11.608 7.502 1.565 -1.3340 0.4572 -0.1008 2224TIP3 H268182 11.549 7.392 1.651 0.3475 0.4813 1.1476 2225TIP3 OH268183 0.397 6.633 1.520 0.0092 0.0385 -0.3202 2225TIP3 H168184 0.488 6.607 1.501 0.4945 1.4127 0.0016 2225TIP3 H268185 0.384 6.711 1.466 -0.5071 0.6598 0.6859 2226TIP3 OH268186 7.863 8.992 10.779 -0.3224 0.0322 -0.7188 2226TIP3 H168187 7.852 8.900 10.803 -0.0227 0.1803 0.0147 2226TIP3 H268188 7.787 9.036 10.817 -0.0036 0.2234 -0.3046 2227TIP3 OH268189 11.600 12.008 8.215 -0.0576 0.7889 -0.3573 2227TIP3 H168190 11.506 11.990 8.212 -0.2393 1.6240 -0.1921 2227TIP3 H268191 11.610 12.068 8.290 1.0298 -1.6233 1.5678 2228TIP3 OH268192 8.064 10.870 2.025 -0.1408 0.5143 0.4085 2228TIP3 H168193 8.019 10.853 2.108 0.6744 1.7636 1.1421 2228TIP3 H268194 8.050 10.964 2.010 -2.5477 -0.1396 -2.2747 2229TIP3 OH268195 0.625 0.386 0.073 -0.2234 0.0463 -0.0860 2229TIP3 H168196 0.559 0.448 0.106 0.7755 0.7486 0.6583 2229TIP3 H268197 0.649 0.420 11.055 -0.7181 -0.1242 -0.2927 2230TIP3 OH268198 5.207 9.563 1.355 -0.1858 -0.0270 -0.0275 2230TIP3 H168199 5.130 9.619 1.350 1.0847 1.7156 -3.1160 2230TIP3 H268200 5.266 9.608 1.415 0.0449 0.9610 -0.9617 2231TIP3 OH268201 4.477 9.280 9.000 0.4613 0.1216 -0.7679 2231TIP3 H168202 4.493 9.361 8.951 0.0620 1.5044 1.2432 2231TIP3 H268203 4.382 9.275 9.006 0.5024 -0.1117 -0.2974 2232TIP3 OH268204 4.878 9.060 1.638 -0.5041 0.6884 -0.0978 2232TIP3 H168205 4.795 9.096 1.666 -0.8821 0.4325 -0.8468 2232TIP3 H268206 4.944 9.115 1.680 -1.0552 2.6695 -1.6609 2233TIP3 OH268207 8.995 3.961 10.955 0.6139 -0.0452 0.1155 2233TIP3 H168208 8.914 3.939 11.000 0.0399 -0.8194 -1.2386 2233TIP3 H268209 9.041 3.877 10.946 0.6181 0.0564 -0.8978 2234TIP3 OH268210 12.113 8.560 9.840 -0.1604 -0.1193 -0.5467 2234TIP3 H168211 12.108 8.609 9.758 1.8605 1.3243 0.1269 2234TIP3 H268212 12.056 8.608 9.900 1.8935 1.6090 0.1422 2235TIP3 OH268213 0.580 12.050 2.543 -0.0958 0.1392 -0.3330 2235TIP3 H168214 0.515 12.115 2.517 -0.5642 0.6287 1.8607 2235TIP3 H268215 0.631 12.033 2.463 -1.6556 1.1936 -1.6094 2236TIP3 OH268216 2.919 12.022 3.875 -0.2821 0.0753 -0.8292 2236TIP3 H168217 2.873 12.094 3.917 0.1368 -0.0158 -0.2009 2236TIP3 H268218 2.966 11.979 3.946 -0.5330 -0.8245 -1.1911 2237TIP3 OH268219 7.379 6.835 8.203 0.3077 0.0058 0.1565 2237TIP3 H168220 7.420 6.749 8.188 0.8492 0.6468 -2.4325 2237TIP3 H268221 7.389 6.850 8.297 3.1769 -1.3046 0.1505 2238TIP3 OH268222 5.754 5.549 2.475 0.0937 0.2987 -0.2013 2238TIP3 H168223 5.844 5.522 2.494 0.0443 -0.1430 -0.5733 2238TIP3 H268224 5.751 5.642 2.498 0.0371 -0.1728 1.9417 2239TIP3 OH268225 2.238 0.414 1.170 0.3691 -0.3983 -0.3331 2239TIP3 H168226 2.281 0.358 1.234 0.5959 1.1105 0.8879 2239TIP3 H268227 2.174 0.464 1.220 0.7320 1.0015 -1.2062 2240TIP3 OH268228 3.806 8.116 8.504 0.0850 0.3383 0.2921 2240TIP3 H168229 3.881 8.111 8.444 0.3448 0.0923 0.6304 2240TIP3 H268230 3.759 8.195 8.479 -0.1260 -0.0629 -0.6108 2241TIP3 OH268231 7.095 7.499 9.779 -0.0138 -0.8415 -0.4011 2241TIP3 H168232 7.171 7.485 9.836 -1.0990 1.0343 1.6947 2241TIP3 H268233 7.033 7.430 9.805 -1.0056 0.7464 1.7809 2242TIP3 OH268234 2.635 1.693 2.860 -0.4562 0.5590 -0.3434 2242TIP3 H168235 2.608 1.664 2.948 0.1600 0.5954 -0.1413 2242TIP3 H268236 2.649 1.612 2.811 -0.1888 0.5350 -0.2246 2243TIP3 OH268237 6.477 7.682 0.126 -0.2880 -0.9644 -0.2650 2243TIP3 H168238 6.530 7.719 0.197 0.4428 0.0399 -1.2958 2243TIP3 H268239 6.389 7.715 0.142 -0.1365 -0.7752 0.2016 2244TIP3 OH268240 0.171 6.734 8.999 -0.3335 0.3916 -0.0874 2244TIP3 H168241 0.093 6.680 8.987 -0.7289 1.4432 -3.0264 2244TIP3 H268242 0.241 6.684 8.956 -0.6008 1.8002 -2.3632 2245TIP3 OH268243 10.621 1.973 2.576 -0.3658 0.0247 -0.5367 2245TIP3 H168244 10.631 2.034 2.502 -1.2608 0.0849 -0.6113 2245TIP3 H268245 10.710 1.940 2.591 0.0987 1.1493 -0.6592 2246TIP3 OH268246 0.030 1.312 8.089 0.4607 -0.5185 0.2931 2246TIP3 H168247 0.077 1.362 8.156 -0.9618 0.6726 0.4529 2246TIP3 H268248 12.134 1.374 8.053 -0.6290 -1.9127 -0.2774 2247TIP3 OH268249 2.356 1.676 9.254 0.4669 -0.2283 0.0295 2247TIP3 H168250 2.431 1.643 9.302 -0.6716 0.9258 2.8596 2247TIP3 H268251 2.291 1.605 9.258 0.9047 -0.7259 -1.2577 2248TIP3 OH268252 3.332 0.416 1.162 -0.1278 -0.0785 -0.5152 2248TIP3 H168253 3.292 0.342 1.209 1.7458 -1.1406 -0.4896 2248TIP3 H268254 3.353 0.380 1.076 -0.9277 1.0252 -1.1925 2249TIP3 OH268255 3.836 6.915 8.886 0.0442 -0.0228 0.7663 2249TIP3 H168256 3.801 6.996 8.924 1.0806 0.8387 -0.0292 2249TIP3 H268257 3.761 6.856 8.881 -0.6742 0.7841 1.6278 2250TIP3 OH268258 11.057 9.713 1.409 1.0432 -0.2629 0.1321 2250TIP3 H168259 10.995 9.640 1.402 0.4056 0.1548 1.2099 2250TIP3 H268260 11.109 9.694 1.487 -1.3131 1.9590 2.4733 2251TIP3 OH268261 8.119 9.268 10.551 -0.5531 0.4724 -0.2809 2251TIP3 H168262 8.102 9.174 10.564 2.4127 -0.2626 -1.0453 2251TIP3 H268263 8.109 9.281 10.457 -0.6916 0.8646 -0.2135 2252TIP3 OH268264 5.423 3.416 3.152 -0.1044 -0.2679 -0.2913 2252TIP3 H168265 5.480 3.444 3.080 -1.3667 0.0632 -1.1898 2252TIP3 H268266 5.352 3.480 3.152 -1.3419 -1.5972 -0.2639 2253TIP3 OH268267 2.471 12.157 7.774 -0.8499 0.4592 -0.4619 2253TIP3 H168268 2.404 12.109 7.823 0.4560 -0.1112 0.8616 2253TIP3 H268269 2.499 0.059 7.834 0.9835 -0.4266 -0.2125 2254TIP3 OH268270 3.873 2.630 10.667 -0.2663 0.2357 -0.1331 2254TIP3 H168271 3.815 2.654 10.740 0.1382 -2.1583 1.0722 2254TIP3 H268272 3.908 2.714 10.637 -2.1088 1.5001 0.9871 2255TIP3 OH268273 7.162 8.927 10.665 -0.4211 0.0919 -0.3674 2255TIP3 H168274 7.239 8.981 10.680 -1.0620 1.7299 -2.4906 2255TIP3 H268275 7.143 8.938 10.572 -1.5273 -2.5950 -0.5460 2256TIP3 OH268276 9.294 4.452 7.294 0.1307 0.3269 0.3958 2256TIP3 H168277 9.231 4.381 7.301 -1.2886 1.4376 -0.5232 2256TIP3 H268278 9.254 4.524 7.344 1.4775 0.5515 1.2179 2257TIP3 OH268279 7.129 0.828 2.203 0.6528 0.0697 -0.0147 2257TIP3 H168280 7.180 0.748 2.188 0.8261 0.0213 0.8019 2257TIP3 H268281 7.039 0.797 2.212 0.6242 0.0420 -0.3746 2258TIP3 OH268282 11.109 9.123 2.531 -0.2429 -0.3245 0.0242 2258TIP3 H168283 11.172 9.056 2.559 -2.9452 -2.3153 1.9979 2258TIP3 H268284 11.099 9.109 2.437 -0.4593 -2.5969 0.3205 2259TIP3 OH268285 3.162 4.870 10.578 0.4237 0.4159 -0.5399 2259TIP3 H168286 3.257 4.857 10.571 0.3447 0.2506 -1.4596 2259TIP3 H268287 3.152 4.966 10.582 0.6268 0.4378 -0.5426 2260TIP3 OH268288 9.559 7.526 9.356 -0.1461 -0.3855 0.4261 2260TIP3 H168289 9.602 7.530 9.271 -1.4712 0.3597 -0.2419 2260TIP3 H268290 9.614 7.577 9.414 0.4669 -0.4152 -0.1202 2261TIP3 OH268291 11.352 2.899 9.572 -0.1711 -0.5202 0.2479 2261TIP3 H168292 11.324 2.927 9.660 1.2252 0.9625 0.2699 2261TIP3 H268293 11.401 2.974 9.538 0.4445 -1.5762 -1.2886 2262TIP3 OH268294 0.215 10.151 9.359 0.4364 0.0383 -0.1128 2262TIP3 H168295 0.134 10.125 9.404 0.6283 1.0567 0.8565 2262TIP3 H268296 0.283 10.144 9.426 1.2587 -1.2328 -1.0292 2263TIP3 OH268297 12.118 6.678 7.752 0.1505 0.2923 -0.4031 2263TIP3 H168298 12.066 6.737 7.807 -0.4785 -0.4870 -0.1509 2263TIP3 H268299 12.076 6.683 7.666 -0.4276 -0.4236 -0.1713 2264TIP3 OH268300 1.740 7.472 10.068 0.0804 0.1362 0.4885 2264TIP3 H168301 1.707 7.383 10.079 -0.7132 -0.0333 -2.4756 2264TIP3 H268302 1.828 7.469 10.105 -0.4891 -1.4216 1.8567 2265TIP3 OH268303 0.948 8.610 2.787 -0.4218 -0.1585 -0.7568 2265TIP3 H168304 0.855 8.598 2.809 -0.3327 0.2872 -0.0924 2265TIP3 H268305 0.950 8.612 2.692 -1.1523 0.2407 -0.7727 2266TIP3 OH268306 11.644 5.029 1.308 0.4748 -0.0713 -0.6849 2266TIP3 H168307 11.606 4.947 1.339 1.2986 -0.4924 -0.7697 2266TIP3 H268308 11.629 5.091 1.379 -0.4044 -0.2118 -0.7329 2267TIP3 OH268309 10.160 3.125 2.850 1.0816 0.6434 0.5944 2267TIP3 H168310 10.131 3.212 2.825 0.8263 0.0576 -1.2584 2267TIP3 H268311 10.080 3.080 2.878 1.1155 0.7937 0.9397 2268TIP3 OH268312 1.359 9.738 8.680 0.0970 0.0168 -0.1183 2268TIP3 H168313 1.268 9.736 8.653 -0.3385 0.1246 1.2942 2268TIP3 H268314 1.372 9.655 8.726 0.8806 -0.2514 -0.7863 2269TIP3 OH268315 0.279 1.783 3.194 -0.0278 -0.0109 0.0870 2269TIP3 H168316 0.339 1.763 3.266 0.4302 -1.2068 -0.5956 2269TIP3 H268317 0.326 1.754 3.116 -1.1865 -0.2472 -0.5351 2270TIP3 OH268318 11.810 0.581 10.457 -0.5841 0.3289 0.1916 2270TIP3 H168319 11.797 0.491 10.428 0.5826 -0.8298 2.8786 2270TIP3 H268320 11.725 0.623 10.446 -1.1759 -1.0894 -1.0466 2271TIP3 OH268321 3.646 2.995 2.188 0.6557 -0.0336 0.2701 2271TIP3 H168322 3.719 2.936 2.171 1.2074 1.0109 -1.1214 2271TIP3 H268323 3.600 2.956 2.263 2.0593 -1.2245 0.5401 2272TIP3 OH268324 1.287 11.819 9.524 0.4872 0.3064 -0.4987 2272TIP3 H168325 1.265 11.903 9.485 -1.4162 0.3052 0.4646 2272TIP3 H268326 1.334 11.841 9.604 -2.8177 0.7312 1.5333 2273TIP3 OH268327 8.292 10.547 2.126 -0.2834 0.2006 0.1290 2273TIP3 H168328 8.303 10.597 2.207 1.3058 0.2164 -0.0626 2273TIP3 H268329 8.371 10.566 2.076 -0.5814 -0.9434 -0.8108 2274TIP3 OH268330 9.799 2.930 8.879 -0.2558 -0.5486 0.1746 2274TIP3 H168331 9.795 2.845 8.922 -1.1579 -0.5331 0.1493 2274TIP3 H268332 9.742 2.921 8.803 -2.3530 0.7794 1.4828 2275TIP3 OH268333 4.934 5.301 1.191 -0.3376 -0.0433 -0.4640 2275TIP3 H168334 4.851 5.341 1.220 -0.4176 0.0853 -0.8652 2275TIP3 H268335 4.984 5.291 1.272 0.0652 1.7489 -0.4354 2276TIP3 OH268336 8.141 4.510 9.002 0.1702 -0.0953 0.0173 2276TIP3 H168337 8.070 4.456 9.037 1.2007 -1.3516 0.2310 2276TIP3 H268338 8.184 4.546 9.080 -0.6309 1.2474 -0.1266 2277TIP3 OH268339 5.937 10.498 4.126 0.5547 0.1644 -0.6605 2277TIP3 H168340 5.998 10.423 4.125 0.1294 -0.1962 -0.2281 2277TIP3 H268341 5.853 10.459 4.149 0.1694 0.6726 -1.1859 2278TIP3 OH268342 2.593 10.126 10.525 -0.0172 -0.7166 0.1914 2278TIP3 H168343 2.547 10.082 10.597 0.3250 -0.5065 0.5372 2278TIP3 H268344 2.592 10.061 10.454 -0.1611 -1.0074 0.4549 2279TIP3 OH268345 6.970 1.508 0.444 -0.4119 -0.3806 0.1551 2279TIP3 H168346 7.058 1.503 0.480 -0.6404 -0.8114 0.6566 2279TIP3 H268347 6.963 1.432 0.386 0.2251 0.7217 -1.4481 2280TIP3 OH268348 4.694 2.146 2.959 0.0537 0.3305 -0.1757 2280TIP3 H168349 4.689 2.234 2.922 0.6496 0.2221 -0.5385 2280TIP3 H268350 4.632 2.146 3.031 1.2019 1.5586 0.8671 2281TIP3 OH268351 3.421 11.558 3.512 -0.1315 -0.0834 -0.0550 2281TIP3 H168352 3.426 11.653 3.510 0.4952 -0.1095 0.1374 2281TIP3 H268353 3.376 11.534 3.431 -0.0665 0.3600 -0.2204 2282TIP3 OH268354 10.326 5.916 0.556 -0.6840 -0.4644 -0.3205 2282TIP3 H168355 10.388 5.986 0.577 -0.1760 -0.8269 -0.5814 2282TIP3 H268356 10.240 5.958 0.561 -0.5693 -0.3689 1.8007 2283TIP3 OH268357 2.701 8.998 0.661 -0.0451 -0.5044 0.0074 2283TIP3 H168358 2.615 8.987 0.702 0.8854 -0.7405 2.0026 2283TIP3 H268359 2.736 9.079 0.699 0.8510 -0.7146 -0.3359 2284TIP3 OH268360 10.714 11.766 1.853 -0.0261 0.0776 0.6143 2284TIP3 H168361 10.764 11.700 1.803 -1.2614 0.1087 -0.7351 2284TIP3 H268362 10.714 11.733 1.943 -0.2051 -1.5272 0.0548 2285TIP3 OH268363 5.817 11.148 2.885 0.3663 -0.1377 -0.0210 2285TIP3 H168364 5.755 11.213 2.852 0.0476 -1.0219 -1.1897 2285TIP3 H268365 5.844 11.183 2.970 -0.5371 1.0377 -0.1906 2286TIP3 OH268366 10.831 7.531 2.072 0.3987 0.0892 -0.2119 2286TIP3 H168367 10.892 7.518 2.144 -1.6126 0.7571 1.7538 2286TIP3 H268368 10.835 7.625 2.053 -0.8751 0.3817 0.8233 2287TIP3 OH268369 2.869 6.827 9.186 -0.3137 -0.3548 0.0489 2287TIP3 H168370 2.894 6.788 9.270 0.4323 -0.3956 -0.1778 2287TIP3 H268371 2.795 6.775 9.156 0.6960 -1.6563 -0.2671 2288TIP3 OH268372 3.699 10.189 0.858 -0.3982 -0.0283 -0.3661 2288TIP3 H168373 3.793 10.204 0.849 -0.4506 0.6482 0.2204 2288TIP3 H268374 3.675 10.144 0.776 0.4253 -0.2006 -0.5232 2289TIP3 OH268375 11.041 8.118 9.417 0.5309 0.4192 0.6332 2289TIP3 H168376 10.992 8.186 9.463 -1.4073 0.4835 -1.3322 2289TIP3 H268377 11.132 8.145 9.424 0.0979 1.6192 2.3857 2290TIP3 OH268378 3.677 3.699 10.732 -0.0805 -0.0095 0.0152 2290TIP3 H168379 3.605 3.696 10.794 0.5580 0.1722 0.7927 2290TIP3 H268380 3.708 3.789 10.736 0.6981 -0.2805 0.2990 2291TIP3 OH268381 5.204 2.603 7.760 0.4305 -0.0116 0.5691 2291TIP3 H168382 5.296 2.629 7.763 0.5664 -0.4834 0.4332 2291TIP3 H268383 5.203 2.512 7.790 -0.0862 0.2411 1.3703 2292TIP3 OH268384 8.678 1.985 10.551 0.1902 -0.4518 -0.4648 2292TIP3 H168385 8.707 2.053 10.491 1.2695 -0.7095 -0.2527 2292TIP3 H268386 8.596 1.953 10.514 1.5342 -1.6080 -2.6171 2293TIP3 OH268387 2.422 9.968 9.274 -0.4179 -0.0675 0.2087 2293TIP3 H168388 2.516 9.972 9.288 -0.4212 0.1281 0.1804 2293TIP3 H268389 2.389 10.053 9.304 -0.7808 -0.6836 1.6361 2294TIP3 OH268390 10.349 11.941 8.626 0.0435 0.1190 0.1863 2294TIP3 H168391 10.425 11.920 8.572 0.2633 -0.7751 0.8099 2294TIP3 H268392 10.274 11.904 8.578 0.3785 -1.7996 1.0565 2295TIP3 OH268393 11.322 6.191 7.533 0.3046 -0.2297 0.1617 2295TIP3 H168394 11.306 6.219 7.443 0.4076 0.9381 0.4909 2295TIP3 H268395 11.416 6.205 7.546 0.3997 -0.9249 0.2852 2296TIP3 OH268396 7.009 7.380 9.279 0.5011 -0.1653 0.4855 2296TIP3 H168397 6.989 7.474 9.283 2.3391 0.2843 0.0724 2296TIP3 H268398 6.927 7.339 9.255 -0.6055 1.2223 1.6940 2297TIP3 OH268399 0.341 0.901 10.775 0.5012 0.6196 -0.3293 2297TIP3 H168400 0.303 0.823 10.734 -1.3205 0.1043 2.1109 2297TIP3 H268401 0.430 0.874 10.799 0.7149 0.1178 -1.6145 2298TIP3 OH268402 8.594 10.424 0.426 -0.2164 0.8376 -0.2946 2298TIP3 H168403 8.679 10.464 0.407 0.2204 0.2049 0.2697 2298TIP3 H268404 8.582 10.438 0.520 -0.5776 0.6303 -0.3085 2299TIP3 OH268405 5.345 2.245 10.297 0.0414 0.0199 0.2570 2299TIP3 H168406 5.363 2.273 10.207 -0.6928 -0.5436 -0.0837 2299TIP3 H268407 5.269 2.297 10.323 1.2019 1.3466 1.1571 2300TIP3 OH268408 6.678 1.692 0.029 -0.1184 -0.0865 0.4153 2300TIP3 H168409 6.596 1.642 0.036 1.0362 -1.9585 1.3281 2300TIP3 H268410 6.742 1.628 0.001 1.3062 1.0592 0.9427 2301TIP3 OH268411 2.699 3.935 9.129 -0.4969 0.6236 -0.2344 2301TIP3 H168412 2.682 3.842 9.142 -0.4201 0.1914 -2.7717 2301TIP3 H268413 2.612 3.975 9.120 -0.5046 0.6322 -0.1212 2302TIP3 OH268414 2.578 6.793 3.377 0.2826 -0.1376 0.2425 2302TIP3 H168415 2.617 6.788 3.464 2.0050 1.0156 -0.4124 2302TIP3 H268416 2.580 6.886 3.356 1.7140 -0.5849 -1.8036 2303TIP3 OH268417 8.248 11.278 2.116 0.3485 0.2758 0.1101 2303TIP3 H168418 8.291 11.311 2.038 1.7478 -0.4235 0.5565 2303TIP3 H268419 8.256 11.349 2.180 -0.4549 0.6964 -0.2418 2304TIP3 OH268420 2.205 1.821 1.149 -0.1800 -0.1031 -0.0733 2304TIP3 H168421 2.255 1.778 1.079 -0.7807 1.1803 -1.3426 2304TIP3 H268422 2.140 1.755 1.176 0.6664 -0.9475 -0.0460 2305TIP3 OH268423 3.154 7.449 10.393 -0.1329 -0.1683 -0.6722 2305TIP3 H168424 3.121 7.426 10.480 1.6619 1.1071 0.4293 2305TIP3 H268425 3.092 7.515 10.361 -0.9670 -0.8553 -0.5058 2306TIP3 OH268426 12.074 1.719 10.448 0.2646 0.1621 -0.4731 2306TIP3 H168427 12.102 1.641 10.399 -0.7991 -0.1509 -0.6122 2306TIP3 H268428 12.140 1.730 10.516 1.8555 0.6647 -2.0121 2307TIP3 OH268429 5.370 11.602 10.374 0.6410 0.1678 -1.0692 2307TIP3 H168430 5.352 11.529 10.434 1.8174 -0.0617 -0.9772 2307TIP3 H268431 5.283 11.632 10.346 0.0489 0.3012 0.7602 2308TIP3 OH268432 11.815 2.566 1.814 0.0671 -0.3303 -0.6282 2308TIP3 H168433 11.784 2.493 1.867 0.0289 -1.1788 -1.7884 2308TIP3 H268434 11.891 2.531 1.768 -0.1088 0.2882 -1.3972 2309TIP3 OH268435 2.261 11.965 9.197 0.7636 -0.0257 0.9645 2309TIP3 H168436 2.166 11.960 9.204 0.8950 -1.9170 1.7561 2309TIP3 H268437 2.286 12.034 9.259 -0.1875 1.8945 -0.6606 2310TIP3 OH268438 3.574 7.170 1.963 -0.5535 -0.4728 0.6132 2310TIP3 H168439 3.580 7.148 2.056 0.4850 -2.3088 0.1441 2310TIP3 H268440 3.661 7.203 1.941 -0.3651 -1.3743 -0.0156 2311TIP3 OH268441 11.667 9.173 0.760 -0.3287 0.6871 -0.0073 2311TIP3 H168442 11.748 9.134 0.794 -1.1371 -0.2110 0.9882 2311TIP3 H268443 11.679 9.267 0.770 1.2672 0.6936 -1.4930 2312TIP3 OH268444 3.542 2.759 10.041 0.2929 -0.2785 0.1598 2312TIP3 H168445 3.578 2.791 10.124 2.6626 2.4670 -1.7286 2312TIP3 H268446 3.532 2.837 9.987 -1.0831 -1.9525 -2.2234 2313TIP3 OH268447 11.032 1.184 0.384 -0.5447 -0.6595 -0.7237 2313TIP3 H168448 11.031 1.132 0.303 0.1905 -2.3103 0.2692 2313TIP3 H268449 11.104 1.147 0.436 -1.2575 0.0655 0.8642 2314TIP3 OH268450 3.005 3.756 3.176 -0.3100 -0.3268 0.1361 2314TIP3 H168451 3.062 3.682 3.197 0.7529 0.9480 2.0570 2314TIP3 H268452 2.990 3.748 3.082 3.0310 -0.7795 -0.4945 2315TIP3 OH268453 9.709 9.223 2.293 0.0519 -0.1140 -0.1340 2315TIP3 H168454 9.756 9.294 2.338 2.2577 -0.1388 -2.1774 2315TIP3 H268455 9.622 9.259 2.277 0.0337 0.8426 1.7779 2316TIP3 OH268456 5.432 10.846 0.198 0.5819 0.1551 -0.2439 2316TIP3 H168457 5.476 10.856 0.114 -1.2733 -1.0130 -1.4441 2316TIP3 H268458 5.401 10.756 0.198 0.0978 0.2864 1.4832 2317TIP3 OH268459 4.532 0.123 8.051 -0.5292 -0.2753 0.1463 2317TIP3 H168460 4.454 0.165 8.086 -0.8722 -1.4245 0.8396 2317TIP3 H268461 4.573 0.082 8.127 0.7791 0.3543 -0.2045 2318TIP3 OH268462 9.018 0.020 10.446 1.0794 -0.3005 0.3650 2318TIP3 H168463 9.036 0.027 10.539 -0.6381 2.0562 0.6162 2318TIP3 H268464 9.004 12.094 10.431 1.3398 -0.7176 2.4780 2319TIP3 OH268465 4.811 1.031 2.651 -0.3878 0.0697 0.3174 2319TIP3 H168466 4.797 1.119 2.616 -0.0983 0.5594 1.3879 2319TIP3 H268467 4.846 0.981 2.576 3.5455 1.9570 0.6052 2320TIP3 OH268468 8.205 7.411 7.743 -0.1212 -0.3944 -0.2641 2320TIP3 H168469 8.133 7.356 7.777 -1.0415 1.2809 0.6267 2320TIP3 H268470 8.220 7.475 7.811 3.7645 -1.9102 0.5459 2321TIP3 OH268471 5.647 1.697 4.098 0.2343 0.0501 0.2211 2321TIP3 H168472 5.666 1.745 4.179 -0.1420 0.2738 0.1761 2321TIP3 H268473 5.719 1.634 4.091 1.7036 1.7097 -0.5994 2322TIP3 OH268474 8.261 7.977 10.320 0.6711 -0.2434 -0.2865 2322TIP3 H168475 8.267 7.882 10.313 0.9513 -0.1811 -0.9308 2322TIP3 H268476 8.349 8.004 10.347 0.2447 -0.2690 1.2505 2323TIP3 OH268477 4.260 4.357 0.296 0.0126 0.0847 0.2639 2323TIP3 H168478 4.171 4.390 0.286 -0.4683 -1.4522 -0.9754 2323TIP3 H268479 4.311 4.432 0.326 -1.6300 1.0709 0.6780 2324TIP3 OH268480 6.140 4.383 2.367 0.6037 -0.3291 -0.5127 2324TIP3 H168481 6.089 4.337 2.434 0.2645 2.4258 1.2877 2324TIP3 H268482 6.230 4.381 2.400 0.4242 1.0945 0.1669 2325TIP3 OH268483 6.419 1.857 9.948 0.3536 -0.4930 0.6198 2325TIP3 H168484 6.345 1.907 9.981 -0.7163 0.1375 -2.3881 2325TIP3 H268485 6.496 1.902 9.981 -0.5688 2.8587 -1.2864 2326TIP3 OH268486 11.989 6.872 9.031 0.3015 -0.2098 -0.2417 2326TIP3 H168487 11.967 6.779 9.042 -0.0040 -0.4163 -2.1432 2326TIP3 H268488 12.079 6.879 9.063 0.6035 -1.3478 -0.7759 2327TIP3 OH268489 6.649 2.188 8.625 -0.8446 0.4091 -0.5583 2327TIP3 H168490 6.586 2.121 8.598 -1.9791 1.3327 -0.2769 2327TIP3 H268491 6.634 2.261 8.564 0.8014 0.2017 -1.2682 2328TIP3 OH268492 5.863 5.549 10.183 -0.5692 0.3732 0.0037 2328TIP3 H168493 5.835 5.458 10.192 -0.5931 0.2642 -1.0304 2328TIP3 H268494 5.958 5.547 10.193 -0.5883 0.2600 0.1603 2329TIP3 OH268495 11.729 0.492 8.997 0.2224 -0.8767 0.3806 2329TIP3 H168496 11.642 0.452 8.995 0.2095 -0.8543 0.4879 2329TIP3 H268497 11.724 0.558 9.066 -0.2149 0.3999 -0.8565 2330TIP3 OH268498 5.126 12.161 1.393 0.0688 -0.0199 -0.3057 2330TIP3 H168499 5.168 0.063 1.343 -0.2314 -1.2961 -2.4599 2330TIP3 H268500 5.066 12.119 1.331 0.4616 -2.3874 0.8034 2331TIP3 OH268501 6.405 4.161 10.085 0.0357 -0.2752 0.2923 2331TIP3 H168502 6.326 4.200 10.121 0.2710 0.1638 0.3434 2331TIP3 H268503 6.385 4.148 9.992 -0.2529 -0.5817 0.3958 2332TIP3 OH268504 3.292 11.937 0.241 -0.2626 -0.1036 -0.8128 2332TIP3 H168505 3.228 12.005 0.220 -2.3230 -1.3055 1.1117 2332TIP3 H268506 3.252 11.856 0.209 -0.9614 -1.2096 2.5227 2333TIP3 OH268507 5.443 9.287 8.720 0.1666 0.1476 0.1754 2333TIP3 H168508 5.480 9.369 8.753 -1.4894 0.6536 0.8600 2333TIP3 H268509 5.439 9.230 8.796 -1.8955 0.6663 0.5274 2334TIP3 OH268510 7.900 8.279 2.054 -0.5238 -0.5482 -0.1554 2334TIP3 H168511 7.867 8.270 2.143 0.3461 -3.8887 -0.0071 2334TIP3 H268512 7.822 8.288 2.000 -1.0113 3.0559 0.9421 2335TIP3 OH268513 10.320 9.734 10.941 0.4089 -0.2945 -0.1938 2335TIP3 H168514 10.359 9.775 11.018 -0.3274 0.8327 -0.3876 2335TIP3 H268515 10.380 9.757 10.869 -0.8645 2.0671 -0.6246 2336TIP3 OH268516 8.347 3.753 8.229 0.0914 0.2056 -0.3588 2336TIP3 H168517 8.290 3.795 8.293 1.2532 0.0156 0.8466 2336TIP3 H268518 8.312 3.664 8.220 -0.9629 0.6767 -1.1511 2337TIP3 OH268519 2.437 8.157 8.327 0.1168 -0.1768 0.0283 2337TIP3 H168520 2.421 8.247 8.355 -0.2554 -0.3692 0.4421 2337TIP3 H268521 2.383 8.103 8.386 -1.3582 -0.5436 -1.5761 2338TIP3 OH268522 6.366 6.856 1.606 -0.0547 0.2552 -0.3965 2338TIP3 H168523 6.439 6.801 1.633 0.6228 1.1050 -0.4360 2338TIP3 H268524 6.336 6.897 1.687 -0.0832 0.3792 -0.4694 2339TIP3 OH268525 11.358 8.997 7.145 -0.3898 0.3333 0.5886 2339TIP3 H168526 11.345 8.905 7.123 -1.3527 0.4025 0.8185 2339TIP3 H268527 11.448 9.015 7.119 -0.0078 -0.8140 1.0411 2340TIP3 OH268528 5.093 2.478 9.110 -0.1280 -0.1966 -0.2372 2340TIP3 H168529 5.173 2.426 9.099 0.5530 0.7736 0.0058 2340TIP3 H268530 5.022 2.414 9.111 0.7380 -1.1644 0.5887 2341TIP3 OH268531 5.354 6.254 0.725 -0.2648 -0.3316 -0.3861 2341TIP3 H168532 5.301 6.212 0.656 -0.8686 1.7382 -1.2470 2341TIP3 H268533 5.423 6.190 0.744 -2.0334 -2.3737 -0.4796 2342TIP3 OH268534 0.525 0.841 10.308 -0.2228 -0.7539 -0.4567 2342TIP3 H168535 0.613 0.858 10.340 -0.7119 -0.8402 1.0276 2342TIP3 H268536 0.529 0.753 10.271 0.9491 0.2775 -2.9793 2343TIP3 OH268537 11.997 4.361 9.270 0.0563 1.0468 -0.0045 2343TIP3 H168538 11.997 4.400 9.357 1.0657 2.0869 -0.4385 2343TIP3 H268539 12.027 4.431 9.212 1.0394 -0.0927 -0.9464 2344TIP3 OH268540 2.286 3.853 8.921 -0.1565 0.3698 0.0850 2344TIP3 H168541 2.275 3.759 8.936 -1.6218 0.2761 -1.3689 2344TIP3 H268542 2.265 3.865 8.829 -0.2262 2.1662 0.3137 2345TIP3 OH268543 12.064 6.399 0.019 -0.3235 0.3262 -0.4065 2345TIP3 H168544 12.001 6.378 11.018 -0.8651 -0.1486 0.2164 2345TIP3 H268545 12.017 6.463 0.074 0.8987 2.4324 -1.6740 2346TIP3 OH268546 8.889 6.260 1.625 -0.5715 0.3606 -0.1334 2346TIP3 H168547 8.887 6.271 1.720 -2.1027 2.8178 -0.3645 2346TIP3 H268548 8.837 6.333 1.591 0.6359 0.0559 -2.9212 2347TIP3 OH268549 6.202 9.940 7.635 -0.4716 0.6128 -0.1371 2347TIP3 H168550 6.269 9.923 7.701 2.2012 3.8006 -1.6772 2347TIP3 H268551 6.248 9.929 7.552 -1.8608 2.7581 -1.2770 2348TIP3 OH268552 8.270 7.651 9.165 0.1524 -0.2683 -0.2948 2348TIP3 H168553 8.187 7.603 9.154 -1.0645 1.8899 -0.9847 2348TIP3 H268554 8.293 7.636 9.257 -0.6171 -1.4881 -0.2706 2349TIP3 OH268555 7.294 11.673 2.821 -0.2437 -0.2245 -0.3400 2349TIP3 H168556 7.348 11.740 2.863 0.0328 0.5358 -1.8327 2349TIP3 H268557 7.233 11.645 2.889 0.9070 0.1387 0.8813 2350TIP3 OH268558 7.025 3.431 0.833 0.2999 0.4101 0.1568 2350TIP3 H168559 7.047 3.494 0.764 -1.2468 1.7497 0.8076 2350TIP3 H268560 7.093 3.364 0.827 2.1360 2.2278 -0.4544 2351TIP3 OH268561 10.584 7.200 10.203 0.4075 0.0190 0.8999 2351TIP3 H168562 10.517 7.141 10.167 0.7126 0.9134 -1.2683 2351TIP3 H268563 10.629 7.146 10.268 -1.4297 -1.0801 1.3468 2352TIP3 OH268564 0.513 3.058 0.090 -0.0273 -0.6289 0.2046 2352TIP3 H168565 0.547 2.983 0.043 1.3726 -1.3159 2.1836 2352TIP3 H268566 0.584 3.122 0.089 -0.3306 -0.2778 0.5659 2353TIP3 OH268567 5.514 8.895 6.886 -0.0044 0.0433 0.5110 2353TIP3 H168568 5.461 8.937 6.818 0.4093 0.2420 0.3106 2353TIP3 H268569 5.595 8.870 6.841 0.1557 -0.0763 0.8668 2354TIP3 OH268570 2.861 9.691 1.034 0.1871 0.5667 0.2402 2354TIP3 H168571 2.794 9.703 1.101 -0.3409 -1.1022 0.0502 2354TIP3 H268572 2.897 9.604 1.051 0.6794 0.4907 -1.0748 2355TIP3 OH268573 5.565 9.804 6.891 0.0760 0.5631 0.3727 2355TIP3 H168574 5.539 9.713 6.875 1.1529 0.4075 -0.6369 2355TIP3 H268575 5.618 9.799 6.971 2.9161 -0.2972 -1.4264 2356TIP3 OH268576 7.794 5.608 7.899 -0.1618 -0.1017 -0.1059 2356TIP3 H168577 7.701 5.627 7.887 -0.1106 0.9015 0.9067 2356TIP3 H268578 7.816 5.548 7.828 -1.4828 -0.0249 -0.6017 2357TIP3 OH268579 8.199 6.684 9.557 0.0413 0.4952 -0.3666 2357TIP3 H168580 8.165 6.772 9.547 0.8347 1.1580 2.0348 2357TIP3 H268581 8.281 6.695 9.606 0.4852 -1.5216 -0.5481 2358TIP3 OH268582 10.288 1.441 2.650 -0.2458 -0.4505 0.1988 2358TIP3 H168583 10.243 1.480 2.725 -1.2269 -1.4839 0.1736 2358TIP3 H268584 10.372 1.411 2.684 0.5795 1.6613 0.2139 2359TIP3 OH268585 6.307 1.116 1.098 0.0057 0.6672 0.5338 2359TIP3 H168586 6.224 1.088 1.136 -1.0711 0.5708 -1.7356 2359TIP3 H268587 6.293 1.208 1.075 1.3260 1.3136 2.1222 2360TIP3 OH268588 5.388 9.875 0.407 0.0531 -0.7209 -0.1651 2360TIP3 H168589 5.436 9.892 0.489 0.0109 -1.3867 0.0045 2360TIP3 H268590 5.412 9.785 0.384 0.8778 -0.1902 -1.4482 2361TIP3 OH268591 3.365 11.661 9.006 -0.0004 0.4341 -0.3702 2361TIP3 H168592 3.312 11.656 9.085 -0.2039 0.2669 -0.5147 2361TIP3 H268593 3.317 11.609 8.942 -0.3059 1.3284 -0.8751 2362TIP3 OH268594 10.463 9.532 2.778 0.0893 -0.2038 -0.1083 2362TIP3 H168595 10.400 9.504 2.711 -1.1294 0.5497 0.6662 2362TIP3 H268596 10.409 9.549 2.855 1.0702 1.7096 0.2139 2363TIP3 OH268597 8.635 1.100 9.239 0.7384 -0.1667 -0.0037 2363TIP3 H168598 8.730 1.093 9.242 0.6117 -2.5325 0.6793 2363TIP3 H268599 8.608 1.083 9.330 -0.3220 1.1535 -0.0501 2364TIP3 OH268600 2.538 4.270 0.128 0.7690 0.1238 0.3180 2364TIP3 H168601 2.609 4.208 0.142 0.0355 -0.8944 -0.3395 2364TIP3 H268602 2.515 4.260 0.035 0.3559 1.0804 0.3043 2365TIP3 OH268603 0.643 7.334 3.267 0.0961 -0.0994 0.2670 2365TIP3 H168604 0.700 7.407 3.242 0.3736 -0.2465 0.4667 2365TIP3 H268605 0.695 7.256 3.250 -0.2801 -0.2599 -0.1410 2366TIP3 OH268606 6.111 1.234 9.185 -0.1541 0.0688 0.3992 2366TIP3 H168607 6.063 1.193 9.257 -0.8530 -0.9980 -0.6542 2366TIP3 H268608 6.053 1.303 9.153 0.2062 0.6225 0.9041 2367TIP3 OH268609 11.649 1.065 11.046 -0.3556 -0.5566 -0.4959 2367TIP3 H168610 11.707 1.016 0.036 0.1045 -2.0415 -2.1243 2367TIP3 H268611 11.702 1.138 11.015 -0.6680 0.3697 1.0353 2368TIP3 OH268612 5.739 3.306 2.219 -0.9000 -1.0914 0.1477 2368TIP3 H168613 5.648 3.280 2.211 -0.6127 -1.9082 -0.6809 2368TIP3 H268614 5.784 3.229 2.253 -0.7741 -0.1454 2.2880 2369TIP3 OH268615 2.734 1.800 9.320 0.5136 -1.0264 -0.2234 2369TIP3 H168616 2.743 1.708 9.294 0.6459 -1.0429 -0.1213 2369TIP3 H268617 2.668 1.836 9.261 -1.6370 -1.8880 1.5266 2370TIP3 OH268618 9.835 8.739 10.074 0.2884 -0.1137 0.7036 2370TIP3 H168619 9.865 8.798 10.006 -1.7715 -0.6276 -0.7578 2370TIP3 H268620 9.793 8.796 10.139 -1.8847 0.1242 -0.8040 2371TIP3 OH268621 1.832 1.212 2.266 0.0204 -0.8093 0.0108 2371TIP3 H168622 1.799 1.148 2.203 -0.4520 0.2082 -0.8161 2371TIP3 H268623 1.889 1.270 2.215 0.2106 -0.3901 0.6724 2372TIP3 OH268624 9.263 0.086 9.582 0.9001 -0.0401 0.1045 2372TIP3 H168625 9.271 0.043 9.497 0.9291 -1.1460 0.6397 2372TIP3 H268626 9.319 0.034 9.640 -1.1887 -1.0244 1.4038 2373TIP3 OH268627 11.431 0.553 0.224 0.0138 0.2285 0.2000 2373TIP3 H168628 11.386 0.488 0.169 0.1823 0.4434 -0.1937 2373TIP3 H268629 11.522 0.548 0.196 1.2471 -3.2268 3.7581 2374TIP3 OH268630 10.979 10.498 8.234 0.0526 -0.4907 0.3979 2374TIP3 H168631 10.984 10.489 8.138 -4.8000 1.1850 -0.3052 2374TIP3 H268632 10.968 10.592 8.248 -0.6368 -0.8309 2.4721 2375TIP3 OH268633 3.175 0.212 7.959 0.4212 -0.0831 -0.6757 2375TIP3 H168634 3.147 0.134 7.911 -0.9202 -0.7183 1.0347 2375TIP3 H268635 3.267 0.196 7.978 0.1646 -1.2815 -0.3379 2376TIP3 OH268636 1.530 1.410 8.345 0.3309 0.4956 -0.2236 2376TIP3 H168637 1.553 1.320 8.320 2.5330 1.2457 -1.0614 2376TIP3 H268638 1.508 1.403 8.438 1.1088 -0.8281 -0.1096 2377TIP3 OH268639 4.547 9.814 7.299 -0.3892 0.0853 -0.0439 2377TIP3 H168640 4.587 9.900 7.299 0.1178 0.0575 3.9796 2377TIP3 H268641 4.621 9.753 7.303 -0.7689 -0.5030 -1.4105 2378TIP3 OH268642 1.584 1.167 10.062 0.2063 0.2073 -0.4763 2378TIP3 H168643 1.600 1.132 9.974 -0.6817 -0.5760 -0.3345 2378TIP3 H268644 1.507 1.120 10.093 0.5336 0.4488 0.7456 2379TIP3 OH268645 5.068 2.923 3.178 0.3595 0.5139 0.3493 2379TIP3 H168646 5.072 2.998 3.238 -2.0635 0.2740 0.9272 2379TIP3 H268647 5.159 2.906 3.154 1.2299 1.9102 2.3711 2380TIP3 OH268648 12.142 0.519 8.434 -0.4243 0.0307 -0.0443 2380TIP3 H168649 12.167 0.528 8.526 -0.0617 0.8032 -0.2046 2380TIP3 H268650 0.053 0.487 8.391 -0.4004 0.2696 -0.1817 2381TIP3 OH268651 2.344 1.220 10.971 -0.3787 -0.0077 0.3395 2381TIP3 H168652 2.295 1.156 10.919 -0.3213 -1.3622 1.8791 2381TIP3 H268653 2.374 1.171 11.047 -1.2012 2.0629 2.1107 2382TIP3 OH268654 6.243 11.025 2.175 -0.3764 -0.0872 0.4407 2382TIP3 H168655 6.334 11.037 2.149 -0.5935 -0.6411 -0.6373 2382TIP3 H268656 6.215 11.112 2.205 -1.0470 1.6401 -4.2839 2383TIP3 OH268657 11.442 6.151 7.977 0.3016 -0.0316 0.0171 2383TIP3 H168658 11.460 6.121 8.066 3.1584 -0.4129 -0.5888 2383TIP3 H268659 11.475 6.081 7.921 0.4096 1.0798 -1.3610 2384TIP3 OH268660 11.243 0.585 9.592 -0.1847 0.5452 0.5576 2384TIP3 H168661 11.192 0.635 9.529 -2.7821 -1.0037 1.2613 2384TIP3 H268662 11.192 0.590 9.673 -0.0179 -2.2281 0.9472 2385TIP3 OH268663 12.010 11.232 1.468 0.9003 0.0128 0.4056 2385TIP3 H168664 12.067 11.281 1.409 1.2696 -0.3602 0.4525 2385TIP3 H268665 11.973 11.162 1.414 0.9957 -0.1402 0.5355 2386TIP3 OH268666 7.108 1.937 8.945 -0.6867 0.3093 0.6602 2386TIP3 H168667 7.080 1.855 8.987 -0.0898 -0.1980 0.0924 2386TIP3 H268668 7.152 1.985 9.015 -0.6565 -0.0496 0.8944 2387TIP3 OH268669 5.898 12.097 3.638 0.0752 -0.3460 -0.3203 2387TIP3 H168670 5.992 12.081 3.632 0.3142 0.1024 1.6812 2387TIP3 H268671 5.891 0.012 3.685 -1.3436 -1.0477 0.7678 2388TIP3 OH268672 0.115 4.483 0.106 -0.1849 0.1099 -0.2032 2388TIP3 H168673 0.164 4.414 0.151 -0.5229 0.5912 0.9243 2388TIP3 H268674 0.118 4.558 0.165 -2.5419 0.0665 0.0806 2389TIP3 OH268675 0.160 3.311 8.032 0.0474 0.0247 -0.7629 2389TIP3 H168676 0.216 3.236 8.012 0.4601 -0.1302 0.8326 2389TIP3 H268677 0.196 3.346 8.114 -2.4078 -0.3111 0.5392 2390TIP3 OH268678 6.606 4.249 2.173 -0.1135 0.0484 -0.3549 2390TIP3 H168679 6.614 4.336 2.133 -0.7075 -0.7211 -2.2820 2390TIP3 H268680 6.695 4.215 2.173 0.3457 1.0939 1.6037 2391TIP3 OH268681 6.014 6.022 9.081 -0.6430 0.2079 -0.9109 2391TIP3 H168682 6.086 6.034 9.142 -0.2109 -0.9094 -1.1793 2391TIP3 H268683 6.044 5.953 9.022 -1.6953 0.1501 -1.3966 2392TIP3 OH268684 9.320 4.216 0.935 1.0216 -0.1567 0.3627 2392TIP3 H168685 9.255 4.210 0.866 0.8656 -0.0685 0.5012 2392TIP3 H268686 9.375 4.290 0.910 1.9759 -1.1280 -0.5232 2393TIP3 OH268687 5.447 5.251 9.766 -0.0190 -0.0870 0.1657 2393TIP3 H168688 5.402 5.170 9.788 -0.5801 0.5584 1.4442 2393TIP3 H268689 5.379 5.318 9.766 0.7395 0.7168 1.0686 2394TIP3 OH268690 12.001 7.801 0.023 0.3528 -0.0390 -0.1728 2394TIP3 H168691 11.944 7.788 0.098 1.3325 3.2147 1.3110 2394TIP3 H268692 11.959 7.752 11.020 -2.3088 -0.6555 1.6840 2395TIP3 OH268693 2.445 11.876 2.821 0.5677 -0.3474 0.7557 2395TIP3 H168694 2.360 11.839 2.847 0.2895 0.5464 1.1712 2395TIP3 H268695 2.491 11.889 2.904 1.5812 -1.8818 0.4623 2396TIP3 OH268696 5.747 0.270 2.819 -0.0905 0.4400 -0.1748 2396TIP3 H168697 5.758 0.175 2.815 -1.8301 0.2373 -3.5640 2396TIP3 H268698 5.834 0.305 2.801 0.4011 -0.4773 0.3249 2397TIP3 OH268699 2.958 11.685 0.630 -0.4835 0.2879 -0.2709 2397TIP3 H168700 3.018 11.617 0.660 -0.1290 0.6940 -0.0453 2397TIP3 H268701 2.911 11.645 0.557 -0.1366 -0.1341 -0.2678 2398TIP3 OH268702 11.209 8.425 7.569 0.1018 -0.1449 -0.5132 2398TIP3 H168703 11.203 8.338 7.607 -0.1714 -0.4733 -1.2769 2398TIP3 H268704 11.197 8.411 7.475 2.4018 0.4065 -0.9740 2399TIP3 OH268705 9.051 4.890 8.008 0.1456 0.1460 -0.3158 2399TIP3 H168706 9.085 4.912 8.096 -2.8802 -1.1065 1.3126 2399TIP3 H268707 9.026 4.975 7.971 0.5625 0.6025 0.4081 2400TIP3 OH268708 1.843 1.866 8.855 -0.2361 -0.3476 1.0167 2400TIP3 H168709 1.856 1.816 8.935 0.8398 1.5513 2.0897 2400TIP3 H268710 1.914 1.838 8.797 1.2257 0.8769 2.1397 2401TIP3 OH268711 4.162 3.083 9.209 0.1232 0.2915 0.1050 2401TIP3 H168712 4.079 3.099 9.164 1.4899 3.6216 -1.5571 2401TIP3 H268713 4.158 2.990 9.234 -3.3241 -0.1272 -1.4399 2402TIP3 OH268714 0.350 2.910 1.412 0.2747 -0.0468 0.3441 2402TIP3 H168715 0.394 2.827 1.397 -0.5455 -0.9229 2.3557 2402TIP3 H268716 0.413 2.962 1.462 -0.0683 -0.4089 1.1787 2403TIP3 OH268717 6.116 8.850 2.069 -0.2507 0.2700 0.1655 2403TIP3 H168718 6.031 8.844 2.113 0.2872 -1.7020 1.0403 2403TIP3 H268719 6.111 8.789 1.996 1.0467 -1.4543 1.4344 2404TIP3 OH268720 3.480 10.484 1.610 -0.7298 -0.1205 0.1536 2404TIP3 H168721 3.548 10.529 1.559 -0.2126 0.9226 1.7194 2404TIP3 H268722 3.435 10.429 1.545 2.4246 -1.8913 -0.7425 2405TIP3 OH268723 2.536 1.601 0.251 0.5363 -0.0867 -0.1567 2405TIP3 H168724 2.456 1.569 0.210 0.5110 -0.9553 0.5509 2405TIP3 H268725 2.606 1.550 0.208 0.9062 1.7582 -1.9129 2406TIP3 OH268726 8.591 10.579 2.092 0.0636 -0.2995 0.2631 2406TIP3 H168727 8.629 10.667 2.090 -0.0247 -0.2742 -0.3755 2406TIP3 H268728 8.559 10.565 2.003 -0.7012 -0.6327 0.5832 2407TIP3 OH268729 10.682 11.708 3.275 -0.2403 -0.3225 0.2879 2407TIP3 H168730 10.645 11.629 3.236 0.0893 -0.3265 -0.0243 2407TIP3 H268731 10.608 11.767 3.285 -0.2678 -0.1509 -0.7753 2408TIP3 OH268732 7.025 2.870 0.406 -0.0405 -0.0720 -0.0272 2408TIP3 H168733 7.056 2.913 0.327 -1.0042 -0.0716 -0.4231 2408TIP3 H268734 6.977 2.938 0.453 0.2949 -0.1445 0.4200 2409TIP3 OH268735 11.589 4.538 9.584 -0.2695 -0.2631 -0.0397 2409TIP3 H168736 11.665 4.487 9.613 -0.4822 0.3038 1.6729 2409TIP3 H268737 11.562 4.587 9.662 -2.0986 -0.0759 -0.7291 2410TIP3 OH268738 0.571 11.862 7.757 0.3722 0.1813 -0.5275 2410TIP3 H168739 0.559 11.876 7.663 1.2510 3.6784 -0.2495 2410TIP3 H268740 0.635 11.791 7.763 1.0525 0.5687 -2.6040 2411TIP3 OH268741 0.781 8.879 7.324 0.3052 -0.6985 0.2727 2411TIP3 H168742 0.830 8.960 7.331 -1.3080 0.3202 0.3865 2411TIP3 H268743 0.839 8.819 7.276 0.6819 1.2563 -1.8964 2412TIP3 OH268744 2.666 0.166 8.401 0.4921 -0.2733 -0.2178 2412TIP3 H168745 2.582 0.213 8.403 1.1779 0.9398 1.1324 2412TIP3 H268746 2.704 0.181 8.487 0.9055 -3.0838 0.1624 2413TIP3 OH268747 3.423 0.927 1.840 0.1959 0.6766 0.1122 2413TIP3 H168748 3.402 0.863 1.908 -0.2144 2.2378 1.5151 2413TIP3 H268749 3.494 0.886 1.790 -2.1700 -2.2250 -1.1050 2414TIP3 OH268750 9.853 9.432 9.885 -0.5916 -0.2869 0.2702 2414TIP3 H168751 9.909 9.416 9.808 -1.9277 -0.8414 -0.6322 2414TIP3 H268752 9.902 9.495 9.937 0.7726 -0.5806 -0.5884 2415TIP3 OH268753 7.142 8.296 1.125 -0.3834 -0.0796 0.0390 2415TIP3 H168754 7.178 8.223 1.075 -0.3000 0.5217 -0.8035 2415TIP3 H268755 7.207 8.314 1.193 0.9703 0.9898 -1.4629 2416TIP3 OH268756 12.052 2.022 8.048 -0.1252 -0.1165 0.8214 2416TIP3 H168757 12.029 2.100 8.098 1.1767 1.7280 -1.2736 2416TIP3 H268758 12.114 1.976 8.104 -0.1314 0.8754 1.6910 2417TIP3 OH268759 6.014 1.031 9.943 0.1012 -0.2016 0.0398 2417TIP3 H168760 6.077 1.079 9.996 -1.8413 0.4176 1.9281 2417TIP3 H268761 5.959 1.099 9.903 -1.5499 -0.7065 1.3063 2418TIP3 OH268762 9.058 2.202 10.426 0.2591 -0.2111 -0.7128 2418TIP3 H168763 9.029 2.207 10.517 1.7383 1.6977 -0.2742 2418TIP3 H268764 9.079 2.110 10.412 2.7192 -0.1864 1.8456 2419TIP3 OH268765 0.884 0.893 0.820 0.1646 0.2437 0.5665 2419TIP3 H168766 0.831 0.946 0.760 0.9429 2.1037 1.4714 2419TIP3 H268767 0.948 0.850 0.763 -1.9118 -1.6937 -0.4887 2420TIP3 OH268768 11.569 0.724 10.838 -0.1907 -0.4722 0.0253 2420TIP3 H168769 11.647 0.770 10.808 0.4506 0.6413 2.9921 2420TIP3 H268770 11.603 0.650 10.889 -0.9444 0.4049 1.9292 2421TIP3 OH268771 2.943 8.114 1.203 0.3098 0.1166 -0.2357 2421TIP3 H168772 2.886 8.129 1.278 0.1918 -0.6724 -0.1580 2421TIP3 H268773 3.031 8.125 1.237 0.3073 -1.3674 0.3085 2422TIP3 OH268774 12.061 2.857 0.792 -0.4949 -0.3708 0.0389 2422TIP3 H168775 12.123 2.844 0.720 0.2142 1.2974 0.3056 2422TIP3 H268776 11.976 2.865 0.748 -0.1416 0.0838 -0.5925 2423TIP3 OH268777 6.349 4.084 3.633 -0.6038 0.0703 0.0771 2423TIP3 H168778 6.381 4.145 3.700 0.6537 0.9532 -1.2686 2423TIP3 H268779 6.270 4.125 3.599 -2.9062 -1.6753 2.7691 2424TIP3 OH268780 2.889 10.131 7.944 -0.4278 -0.3175 0.7180 2424TIP3 H168781 2.798 10.123 7.972 -0.3790 -1.4099 0.6214 2424TIP3 H268782 2.886 10.112 7.850 0.0859 -1.9338 1.0042 2425TIP3 OH268783 4.381 10.578 10.105 -0.4974 0.1073 0.2587 2425TIP3 H168784 4.451 10.607 10.165 1.7536 -0.8906 -1.7095 2425TIP3 H268785 4.307 10.561 10.162 1.2462 -0.0183 2.6747 2426TIP3 OH268786 0.569 1.556 9.322 -0.6512 -0.1738 -0.3814 2426TIP3 H168787 0.480 1.590 9.316 -1.2162 -1.7760 -1.6936 2426TIP3 H268788 0.574 1.487 9.256 1.2286 -0.8860 0.4100 2427TIP3 OH268789 6.811 7.327 0.454 0.3285 -0.4375 -0.1085 2427TIP3 H168790 6.783 7.340 0.544 -1.2642 -1.6541 -0.3689 2427TIP3 H268791 6.868 7.250 0.457 2.4509 1.0761 0.1878 2428TIP3 OH268792 7.148 1.581 10.323 -0.6549 -0.1777 0.3664 2428TIP3 H168793 7.185 1.537 10.246 0.1986 -1.3730 1.4089 2428TIP3 H268794 7.193 1.541 10.397 -1.2625 1.1365 1.4875 2429TIP3 OH268795 7.026 5.664 8.629 0.6107 0.2707 0.2151 2429TIP3 H168796 6.939 5.638 8.599 -0.8486 4.0460 0.5338 2429TIP3 H268797 7.026 5.643 8.723 1.1615 -2.1817 -0.2892 2430TIP3 OH268798 6.325 8.359 7.288 -0.1029 -0.1241 0.0885 2430TIP3 H168799 6.274 8.301 7.344 -0.7293 -0.0580 -0.4039 2430TIP3 H268800 6.277 8.442 7.289 -0.2259 -0.1784 -0.6966 2431TIP3 OH268801 11.613 11.721 8.368 0.4398 -0.5001 -0.2112 2431TIP3 H168802 11.592 11.785 8.301 0.6949 -1.4012 -1.1847 2431TIP3 H268803 11.547 11.652 8.356 -0.7212 0.1960 1.7374 2432TIP3 OH268804 7.543 9.409 0.070 0.0530 -1.0330 -0.4604 2432TIP3 H168805 7.577 9.319 0.067 0.5332 -1.0662 2.5333 2432TIP3 H268806 7.613 9.460 0.109 -1.8986 -0.4284 2.6655 2433TIP3 OH268807 5.939 7.707 9.675 0.0945 -0.2826 -0.5118 2433TIP3 H168808 5.968 7.772 9.611 -0.9808 -0.4921 -1.2442 2433TIP3 H268809 5.950 7.749 9.760 -2.4207 1.6840 -1.0322 2434TIP3 OH268810 10.492 9.220 8.261 -0.1801 0.0055 0.5080 2434TIP3 H168811 10.463 9.163 8.332 -0.9854 0.1404 0.2956 2434TIP3 H268812 10.586 9.207 8.257 -0.1808 -0.3256 1.3247 2435TIP3 OH268813 11.825 1.633 8.565 -0.0887 -0.4414 0.3317 2435TIP3 H168814 11.801 1.619 8.657 -0.9400 -2.3246 -0.1160 2435TIP3 H268815 11.741 1.634 8.518 0.3460 -4.9648 -1.0153 2436TIP3 OH268816 4.099 10.209 7.818 -0.0176 0.5367 -0.3755 2436TIP3 H168817 4.130 10.286 7.770 -0.1446 -0.1841 -1.6712 2436TIP3 H268818 4.009 10.197 7.787 -0.0198 -0.0901 -0.1334 2437TIP3 OH268819 1.183 11.516 3.191 0.4667 0.1149 0.1333 2437TIP3 H168820 1.184 11.479 3.280 1.2193 3.3796 1.6245 2437TIP3 H268821 1.263 11.484 3.151 -0.0452 -1.6875 0.4145 2438TIP3 OH268822 10.892 5.414 1.549 -0.1952 -0.5292 -0.3514 2438TIP3 H168823 10.910 5.482 1.614 -1.1686 -0.0268 -0.5861 2438TIP3 H268824 10.873 5.335 1.600 -0.5834 -0.2285 -0.0251 2439TIP3 OH268825 1.258 11.186 8.204 0.2008 -0.5587 -0.0259 2439TIP3 H168826 1.332 11.193 8.144 0.6703 1.8577 0.7261 2439TIP3 H268827 1.196 11.253 8.174 -0.4630 -0.7092 0.9710 2440TIP3 OH268828 1.881 5.570 0.217 -0.4375 0.5764 0.1161 2440TIP3 H168829 1.854 5.641 0.158 -0.9742 0.4959 0.2580 2440TIP3 H268830 1.961 5.602 0.258 -1.0093 1.3648 0.6496 2441TIP3 OH268831 0.291 2.466 0.707 0.3853 -0.0782 -0.0159 2441TIP3 H168832 0.286 2.372 0.723 -0.0778 -0.2389 -1.0463 2441TIP3 H268833 0.289 2.475 0.611 3.0626 0.8245 -0.0840 2442TIP3 OH268834 9.085 3.076 7.656 0.2208 -0.3921 -0.4264 2442TIP3 H168835 9.076 3.084 7.561 0.6037 0.9252 -0.3662 2442TIP3 H268836 9.063 3.162 7.689 -0.4347 -0.9870 0.7395 2443TIP3 OH268837 2.121 5.676 1.064 0.2584 -0.0065 -0.7693 2443TIP3 H168838 2.044 5.731 1.049 -1.5255 -1.9937 0.5941 2443TIP3 H268839 2.190 5.718 1.013 -1.6886 1.8739 -2.0417 2444TIP3 OH268840 3.409 7.075 4.000 0.0283 0.4600 0.0680 2444TIP3 H168841 3.381 7.094 4.090 -0.5144 1.6433 -0.3354 2444TIP3 H268842 3.429 7.161 3.963 2.2421 -0.1399 -0.3218 2445TIP3 OH268843 4.681 10.961 9.879 -0.1957 -0.0887 -0.3095 2445TIP3 H168844 4.756 10.905 9.897 0.7399 1.5496 1.1992 2445TIP3 H268845 4.605 10.907 9.900 0.5586 -1.5356 -1.1610 2446TIP3 OH268846 11.193 8.597 1.188 -0.2074 0.1585 0.1891 2446TIP3 H168847 11.148 8.678 1.209 -2.1805 -0.3251 -1.9024 2446TIP3 H268848 11.238 8.614 1.105 0.2661 -0.5754 0.2800 2447TIP3 OH268849 10.982 1.248 8.558 -0.1079 -0.5733 -0.4057 2447TIP3 H168850 10.977 1.286 8.646 -0.8682 -0.6766 -0.3966 2447TIP3 H268851 10.891 1.232 8.534 0.1130 -0.8295 -1.0921 2448TIP3 OH268852 10.589 11.824 2.466 0.4851 0.0504 0.2785 2448TIP3 H168853 10.641 11.759 2.418 -2.0151 -2.0135 0.1382 2448TIP3 H268854 10.539 11.869 2.397 -1.6023 -1.5145 0.6954 2449TIP3 OH268855 7.554 7.788 9.460 -0.3791 -0.1739 0.9717 2449TIP3 H168856 7.523 7.716 9.404 0.4178 0.5859 -0.5017 2449TIP3 H268857 7.649 7.783 9.454 -0.2997 0.3339 1.7441 2450TIP3 OH268858 8.130 3.181 0.792 0.3159 -0.0575 0.0689 2450TIP3 H168859 8.077 3.178 0.712 -0.3182 -0.5110 0.4966 2450TIP3 H268860 8.163 3.271 0.795 0.2075 0.0119 -0.6111 2451TIP3 OH268861 6.981 10.714 1.311 0.3563 -0.1232 -0.3340 2451TIP3 H168862 7.014 10.637 1.357 2.0066 -0.3077 -1.7020 2451TIP3 H268863 6.962 10.682 1.222 -1.2189 0.5513 -0.2746 2452TIP3 OH268864 8.047 2.873 9.985 -0.0113 0.3233 -0.1254 2452TIP3 H168865 8.130 2.917 10.005 -0.6333 1.3155 0.3461 2452TIP3 H268866 7.981 2.924 10.032 -0.9463 -0.1999 -0.8422 2453TIP3 OH268867 3.140 4.891 8.397 -0.5826 0.1308 -0.0615 2453TIP3 H168868 3.165 4.898 8.490 2.2501 2.3656 -0.8321 2453TIP3 H268869 3.219 4.859 8.354 -0.7425 2.2008 -2.0708 2454TIP3 OH268870 0.158 9.303 2.327 -0.1744 0.1724 0.1325 2454TIP3 H168871 0.095 9.301 2.255 -0.8440 0.4270 0.6943 2454TIP3 H268872 0.243 9.298 2.285 -0.5665 -0.0712 -0.6530 2455TIP3 OH268873 7.015 4.041 8.315 0.4505 0.3747 0.4118 2455TIP3 H168874 7.107 4.038 8.292 0.3638 -1.4501 0.1322 2455TIP3 H268875 7.014 4.042 8.411 0.7829 -0.6172 0.4384 2456TIP3 OH268876 2.356 9.725 9.931 -0.6447 0.3069 0.5292 2456TIP3 H168877 2.264 9.699 9.937 -0.0793 -1.8623 0.3828 2456TIP3 H268878 2.376 9.719 9.838 -0.2484 0.4622 0.6018 2457TIP3 OH268879 11.743 4.671 10.784 -0.1080 0.3228 0.1527 2457TIP3 H168880 11.705 4.751 10.746 -1.5891 0.4666 1.8455 2457TIP3 H268881 11.721 4.603 10.720 -1.5004 0.7610 0.1170 2458TIP3 OH268882 0.069 6.194 7.797 0.0689 -0.8065 0.2958 2458TIP3 H168883 0.024 6.271 7.833 1.1098 -1.0328 2.2378 2458TIP3 H268884 0.132 6.230 7.735 -0.2204 -0.1953 0.3474 2459TIP3 OH268885 3.625 5.293 9.041 -0.3750 0.2797 0.2844 2459TIP3 H168886 3.569 5.365 9.011 -0.4073 -0.4251 -1.4981 2459TIP3 H268887 3.697 5.291 8.977 -1.3831 -2.4678 -0.9171 2460TIP3 OH268888 10.340 4.252 2.641 0.1290 0.2956 0.8559 2460TIP3 H168889 10.292 4.234 2.560 1.5457 0.4457 -0.0464 2460TIP3 H268890 10.284 4.216 2.710 -1.1198 0.1842 -0.1761 2461TIP3 OH268891 11.716 1.903 2.712 -0.0767 0.6865 -0.0368 2461TIP3 H168892 11.684 1.891 2.801 -0.9453 -0.6662 -0.5077 2461TIP3 H268893 11.799 1.855 2.710 -1.2893 -1.5467 -0.6122 2462TIP3 OH268894 3.205 10.877 9.628 0.1481 0.0135 0.2895 2462TIP3 H168895 3.146 10.803 9.615 -0.4354 0.6721 -0.9889 2462TIP3 H268896 3.268 10.871 9.557 0.9046 0.0010 0.9541 2463TIP3 OH268897 3.148 3.020 9.421 -0.1864 0.5516 0.1457 2463TIP3 H168898 3.206 2.952 9.456 -1.6003 0.2599 2.1326 2463TIP3 H268899 3.194 3.103 9.440 0.8033 0.2405 -0.8148 2464TIP3 OH268900 10.041 9.066 10.140 -0.2962 -0.4861 -0.3074 2464TIP3 H168901 10.031 9.004 10.067 -0.8232 -1.0033 0.1908 2464TIP3 H268902 10.116 9.120 10.115 0.2810 -1.4284 -0.6879 2465TIP3 OH268903 7.740 10.624 1.524 0.3783 0.5549 0.2303 2465TIP3 H168904 7.817 10.678 1.541 -0.3906 2.5127 -2.0118 2465TIP3 H268905 7.670 10.665 1.575 0.7199 -1.1981 2.2358 2466TIP3 OH268906 8.712 2.252 10.434 -0.1743 -0.2737 0.4704 2466TIP3 H168907 8.626 2.284 10.462 -0.3274 -0.6951 0.5001 2466TIP3 H268908 8.746 2.320 10.377 -1.2476 -0.8235 -0.8774 2467TIP3 OH268909 1.768 8.331 8.588 0.5802 -0.0995 0.2182 2467TIP3 H168910 1.694 8.391 8.597 -0.9206 -1.8733 0.2669 2467TIP3 H268911 1.734 8.259 8.535 2.0992 -1.2574 0.7519 2468TIP3 OH268912 8.937 2.896 1.364 0.3981 -0.0138 -0.0408 2468TIP3 H168913 8.865 2.955 1.339 -0.2583 -1.0546 -0.6683 2468TIP3 H268914 8.894 2.814 1.387 1.3524 -0.4936 0.0624 2469TIP3 OH268915 1.587 11.751 9.662 -0.3088 0.0177 -0.0902 2469TIP3 H168916 1.586 11.796 9.577 0.0127 -1.3625 -0.8573 2469TIP3 H268917 1.675 11.713 9.667 0.2765 1.4911 1.6567 2470TIP3 OH268918 7.314 4.116 9.114 0.5356 0.0877 -0.2568 2470TIP3 H168919 7.342 4.033 9.153 1.0232 1.1318 1.7092 2470TIP3 H268920 7.219 4.117 9.125 0.6841 0.4464 1.1159 2471TIP3 OH268921 4.174 9.746 3.282 0.2649 -0.0663 0.3976 2471TIP3 H168922 4.219 9.662 3.293 0.0700 -0.1644 0.4401 2471TIP3 H268923 4.186 9.790 3.367 -0.4358 -0.4367 0.6913 2472TIP3 OH268924 0.156 4.783 10.369 0.0128 0.0551 0.4057 2472TIP3 H168925 0.101 4.789 10.447 -1.7603 -1.1050 -0.6722 2472TIP3 H268926 0.177 4.690 10.360 -0.1248 0.1067 -0.6773 2473TIP3 OH268927 5.250 8.889 1.241 -0.3067 0.0923 -0.0178 2473TIP3 H168928 5.253 8.810 1.295 -4.0148 0.7485 1.4704 2473TIP3 H268929 5.324 8.942 1.271 -0.4194 -0.9177 2.2264 2474TIP3 OH268930 0.861 0.639 2.480 -0.2850 -0.1169 0.9492 2474TIP3 H168931 0.839 0.707 2.544 -0.2815 -0.0424 0.8728 2474TIP3 H268932 0.891 0.565 2.532 1.7826 0.6760 0.9816 2475TIP3 OH268933 9.263 4.673 9.352 -0.7748 0.1390 -0.0790 2475TIP3 H168934 9.259 4.726 9.432 1.8530 1.2646 -0.5967 2475TIP3 H268935 9.256 4.583 9.382 0.0174 0.5534 1.4135 2476TIP3 OH268936 3.392 7.548 9.859 0.4609 -0.0019 0.4783 2476TIP3 H168937 3.455 7.608 9.898 2.8066 -1.7614 -0.3763 2476TIP3 H268938 3.415 7.546 9.766 -1.2661 -0.2823 0.0104 2477TIP3 OH268939 0.811 4.768 10.303 -0.3934 -0.5383 -0.3253 2477TIP3 H168940 0.898 4.733 10.287 0.7849 0.7013 2.6111 2477TIP3 H268941 0.766 4.760 10.219 3.0126 0.1895 -2.4354 2478TIP3 OH268942 2.309 1.494 0.129 0.2159 -0.3281 -0.3120 2478TIP3 H168943 2.254 1.477 0.205 -0.1176 0.4392 -0.3696 2478TIP3 H268944 2.362 1.415 0.120 -2.7533 -2.3647 -1.9007 2479TIP3 OH268945 4.339 10.696 1.596 -0.6784 0.1970 0.4289 2479TIP3 H168946 4.254 10.722 1.631 -1.5345 0.0074 -1.3841 2479TIP3 H268947 4.403 10.743 1.650 -1.9240 0.5642 1.6452 2480TIP3 OH268948 6.695 11.251 3.006 0.0928 0.4399 0.2863 2480TIP3 H168949 6.725 11.193 2.936 -0.9605 -0.5068 0.5911 2480TIP3 H268950 6.611 11.215 3.033 -0.3460 1.8144 0.8545 2481TIP3 OH268951 10.801 2.094 1.319 0.0033 0.0183 0.5275 2481TIP3 H168952 10.756 2.036 1.380 -0.1880 -0.9063 -0.4701 2481TIP3 H268953 10.733 2.121 1.256 0.5878 -0.5600 -0.3781 2482TIP3 OH268954 0.130 4.484 2.189 0.6470 0.4584 0.0040 2482TIP3 H168955 0.223 4.506 2.185 0.6575 0.2591 -1.0792 2482TIP3 H268956 0.125 4.411 2.251 1.5621 -1.1356 -1.6799 2483TIP3 OH268957 5.885 5.455 9.643 -0.0493 0.1421 0.0001 2483TIP3 H168958 5.825 5.381 9.634 -0.7798 0.4256 2.0611 2483TIP3 H268959 5.967 5.416 9.672 -0.1032 0.0373 0.0131 2484TIP3 OH268960 10.750 3.906 9.557 0.4012 0.2455 -0.2542 2484TIP3 H168961 10.763 3.813 9.536 1.6396 0.1914 0.5913 2484TIP3 H268962 10.839 3.942 9.561 0.0187 1.1328 0.8182 2485TIP3 OH268963 5.332 0.178 10.440 0.5383 -0.3209 -0.8322 2485TIP3 H168964 5.282 0.223 10.371 0.7510 1.4368 0.0924 2485TIP3 H268965 5.419 0.166 10.402 0.9572 1.5537 -0.6025 2486TIP3 OH268966 2.814 0.231 2.152 -0.0048 -0.0682 0.2302 2486TIP3 H168967 2.816 0.195 2.063 2.4972 -0.9029 0.5771 2486TIP3 H268968 2.901 0.268 2.165 -0.9713 1.8937 1.6433 2487TIP3 OH268969 4.533 11.212 10.867 0.0466 0.2768 0.3303 2487TIP3 H168970 4.582 11.221 10.949 -2.0940 3.0284 1.4606 2487TIP3 H268971 4.446 11.183 10.894 -0.3628 0.0870 -1.1209 2488TIP3 OH268972 3.815 4.795 3.128 -0.1416 -0.3793 0.1777 2488TIP3 H168973 3.726 4.768 3.105 -0.2630 -0.3199 0.5797 2488TIP3 H268974 3.811 4.815 3.221 0.8319 -2.6303 0.7853 2489TIP3 OH268975 8.901 4.253 3.810 0.8048 0.2101 0.7226 2489TIP3 H168976 8.883 4.339 3.847 0.6261 1.1061 -1.2876 2489TIP3 H268977 8.993 4.257 3.784 0.5022 0.2294 -0.3900 2490TIP3 OH268978 10.951 9.698 2.562 -0.0662 0.0492 -0.3729 2490TIP3 H168979 11.034 9.697 2.516 0.2360 -0.0275 0.1703 2490TIP3 H268980 10.909 9.780 2.535 0.4199 0.3444 -0.2285 2491TIP3 OH268981 5.292 0.797 0.351 -0.2481 -0.4015 -0.2967 2491TIP3 H168982 5.317 0.717 0.306 0.4318 0.8268 -2.2267 2491TIP3 H268983 5.227 0.838 0.294 -0.3269 0.5852 0.4669 2492TIP3 OH268984 4.014 0.892 8.828 -0.0395 0.7551 0.5521 2492TIP3 H168985 3.926 0.907 8.794 -0.5971 1.9937 2.3580 2492TIP3 H268986 4.044 0.813 8.783 -2.4258 -0.2138 0.5011 2493TIP3 OH268987 1.609 4.981 9.857 -0.1261 0.3105 0.5717 2493TIP3 H168988 1.608 4.956 9.949 0.3067 0.2998 0.5765 2493TIP3 H268989 1.675 5.051 9.852 -0.5054 0.6587 0.3605 2494TIP3 OH268990 3.950 10.941 11.050 0.2766 -0.0081 -0.4025 2494TIP3 H168991 3.958 11.033 0.008 0.4318 -0.2960 0.6012 2494TIP3 H268992 4.028 10.899 0.018 0.2603 -0.5125 -0.9486 2495TIP3 OH268993 4.656 9.378 1.486 -0.2466 -0.2097 -0.7830 2495TIP3 H168994 4.750 9.387 1.467 -0.2569 1.0106 -0.3232 2495TIP3 H268995 4.613 9.405 1.404 -0.2106 -1.1090 -1.1140 2496TIP3 OH268996 2.646 8.349 8.717 -0.6528 -0.3552 0.5039 2496TIP3 H168997 2.558 8.373 8.686 -0.8681 -0.3405 1.1231 2496TIP3 H268998 2.686 8.432 8.740 -0.1328 -0.2642 -0.6363 2497TIP3 OH268999 5.552 11.600 9.861 0.7542 0.0945 -0.0096 2497TIP3 H169000 5.485 11.620 9.797 1.5177 -2.2674 -1.6802 2497TIP3 H269001 5.504 11.589 9.943 -1.2817 -3.1747 -1.4510 2498TIP3 OH269002 9.647 3.823 9.859 0.5271 0.3566 0.1572 2498TIP3 H169003 9.662 3.734 9.827 1.2120 0.6980 -0.5095 2498TIP3 H269004 9.563 3.848 9.822 -0.9490 -0.9226 2.4489 2499TIP3 OH269005 10.042 9.942 10.802 -0.0963 0.4575 0.1442 2499TIP3 H169006 10.090 10.023 10.782 0.4737 0.0163 -0.3256 2499TIP3 H269007 10.092 9.902 10.873 1.4680 -1.0017 -1.6647 2500TIP3 OH269008 11.476 11.874 7.636 0.4259 0.7928 0.2885 2500TIP3 H169009 11.554 11.821 7.654 0.8438 1.3393 0.1319 2500TIP3 H269010 11.441 11.896 7.723 0.2489 0.2616 0.3528 2501TIP3 OH269011 5.887 7.467 2.616 0.3388 0.3705 -0.0111 2501TIP3 H169012 5.971 7.482 2.572 0.9798 -0.2031 0.9646 2501TIP3 H269013 5.911 7.429 2.700 -0.7839 2.3265 1.2779 2502TIP3 OH269014 5.363 4.266 9.627 -0.6228 -0.3737 0.0682 2502TIP3 H169015 5.282 4.318 9.624 -1.6434 -1.9141 0.0589 2502TIP3 H269016 5.357 4.208 9.551 0.7756 -0.1420 -0.2511 2503TIP3 OH269017 10.037 9.695 0.714 0.0973 -0.4439 -0.0138 2503TIP3 H169018 10.073 9.608 0.731 -0.2935 -0.9932 -1.8700 2503TIP3 H269019 10.036 9.703 0.619 -0.7932 1.2135 0.1019 2504TIP3 OH269020 4.497 8.897 2.096 0.1303 -0.1993 -0.4544 2504TIP3 H169021 4.419 8.951 2.082 0.8141 1.4566 1.4886 2504TIP3 H269022 4.480 8.852 2.179 0.5145 -1.2104 -0.9143 2505TIP3 OH269023 0.439 1.575 1.950 0.6205 -0.0032 -0.4018 2505TIP3 H169024 0.484 1.659 1.948 -0.6439 0.7127 0.4704 2505TIP3 H269025 0.508 1.511 1.929 1.5208 1.2502 -1.4180 2506TIP3 OH269026 1.213 5.227 8.793 -0.7673 -0.2170 -0.3673 2506TIP3 H169027 1.286 5.245 8.733 -0.5602 -1.7160 -0.5971 2506TIP3 H269028 1.196 5.311 8.836 0.4247 0.3941 -1.0448 2507TIP3 OH269029 8.363 3.660 3.072 -0.2728 0.0158 -0.3085 2507TIP3 H169030 8.358 3.565 3.076 1.3680 -0.0715 0.3948 2507TIP3 H269031 8.431 3.678 3.007 -1.1691 0.7481 -1.0739 2508TIP3 OH269032 5.664 5.189 0.093 0.8258 -0.1750 0.1444 2508TIP3 H169033 5.723 5.117 0.069 -0.8256 -1.8505 0.7885 2508TIP3 H269034 5.600 5.191 0.022 -0.1629 -0.5745 0.9968 2509TIP3 OH269035 1.665 0.865 9.674 0.0100 0.2557 -0.0673 2509TIP3 H169036 1.594 0.825 9.623 1.1511 -1.8097 -0.1369 2509TIP3 H269037 1.698 0.794 9.729 1.1808 1.5168 0.9177 2510TIP3 OH269038 3.609 9.189 8.421 -0.3578 0.6408 1.0240 2510TIP3 H169039 3.695 9.148 8.425 -0.3818 0.4818 -0.0186 2510TIP3 H269040 3.626 9.282 8.437 0.0856 0.6990 0.2507 2511TIP3 OH269041 6.101 8.713 8.582 -0.1248 -0.2429 -0.2417 2511TIP3 H169042 6.096 8.683 8.492 0.1996 1.4292 -0.8433 2511TIP3 H269043 6.057 8.798 8.582 -0.0350 -0.1636 1.1622 2512TIP3 OH269044 9.535 2.137 0.845 0.9990 0.4617 0.2120 2512TIP3 H169045 9.453 2.102 0.812 -0.3718 2.4143 1.3461 2512TIP3 H269046 9.593 2.138 0.768 0.3046 -1.7369 -0.4061 2513TIP3 OH269047 9.838 9.491 0.139 -0.4297 0.5019 0.0396 2513TIP3 H169048 9.905 9.550 0.104 -1.2212 1.2792 -0.2324 2513TIP3 H269049 9.764 9.503 0.080 -0.0422 -2.1283 -1.0896 2514TIP3 OH269050 3.499 3.063 9.040 0.1265 -0.4310 -0.0808 2514TIP3 H169051 3.507 3.070 9.135 -0.0481 1.2874 -0.1698 2514TIP3 H269052 3.413 3.025 9.026 0.8830 -2.4726 0.4644 2515TIP3 OH269053 3.833 0.656 10.641 0.1332 -0.5877 0.1085 2515TIP3 H169054 3.862 0.566 10.625 -0.1246 -0.3171 -2.2231 2515TIP3 H269055 3.789 0.682 10.560 -0.8561 1.2560 1.1635 2516TIP3 OH269056 7.008 9.040 10.145 0.0073 -0.2461 0.2082 2516TIP3 H169057 7.019 8.946 10.129 0.6069 0.0713 -1.4503 2516TIP3 H269058 6.975 9.075 10.062 0.5438 1.1270 0.5478 2517TIP3 OH269059 9.457 6.226 0.305 0.1495 -0.1626 -0.2473 2517TIP3 H169060 9.430 6.135 0.293 -0.2813 -0.1574 0.6020 2517TIP3 H269061 9.420 6.251 0.390 1.4235 0.3756 0.1655 2518TIP3 OH269062 3.178 10.690 0.746 -0.4144 0.8397 0.2650 2518TIP3 H169063 3.124 10.667 0.670 -1.4108 0.3069 1.1083 2518TIP3 H269064 3.247 10.745 0.710 -1.9577 2.2099 -0.7469 2519TIP3 OH269065 8.304 8.676 9.409 0.1978 0.1582 -0.2366 2519TIP3 H169066 8.353 8.664 9.491 -1.0125 0.6448 0.5845 2519TIP3 H269067 8.237 8.608 9.412 -2.7211 2.8594 1.4168 2520TIP3 OH269068 0.897 8.368 1.319 0.1324 -0.6476 -0.2427 2520TIP3 H169069 0.893 8.274 1.301 0.6223 -0.6382 -0.3901 2520TIP3 H269070 0.986 8.393 1.298 -0.2702 0.0495 -1.1790 2521TIP3 OH269071 2.588 1.853 2.450 -0.0334 -0.0842 0.4370 2521TIP3 H169072 2.673 1.862 2.407 -0.3214 -1.4313 -0.4797 2521TIP3 H269073 2.597 1.777 2.507 -0.2622 0.5231 1.3097 2522TIP3 OH269074 5.249 1.970 7.922 -0.1141 0.2420 -0.5910 2522TIP3 H169075 5.324 1.936 7.873 1.4026 1.8612 0.4967 2522TIP3 H269076 5.177 1.911 7.899 1.1850 -0.6901 -2.5766 2523TIP3 OH269077 10.609 2.780 9.639 -0.5237 0.1617 0.0226 2523TIP3 H169078 10.625 2.738 9.555 -2.1854 -0.6845 0.0843 2523TIP3 H269079 10.647 2.720 9.703 0.0707 0.4316 -0.0705 2524TIP3 OH269080 0.361 8.871 10.578 -0.2441 -0.0620 0.5509 2524TIP3 H169081 0.413 8.915 10.511 1.2639 -1.2173 0.9158 2524TIP3 H269082 0.359 8.780 10.551 1.4462 -0.7933 2.6496 2525TIP3 OH269083 7.017 0.863 9.397 -0.0218 -0.2754 -0.2417 2525TIP3 H169084 6.954 0.834 9.463 1.7858 0.9303 2.1789 2525TIP3 H269085 7.077 0.789 9.386 0.6297 0.0802 0.7751 2526TIP3 OH269086 5.428 5.860 0.824 0.1316 0.0175 -0.7948 2526TIP3 H169087 5.359 5.845 0.888 0.8200 2.3769 0.6200 2526TIP3 H269088 5.465 5.774 0.808 -2.3750 -1.1492 -0.7673 2527TIP3 OH269089 10.015 4.143 2.144 0.8032 0.3715 -0.4503 2527TIP3 H169090 9.999 4.229 2.182 0.3158 1.2024 -2.4058 2527TIP3 H269091 9.930 4.115 2.109 0.6879 -1.4420 1.0689 2528TIP3 OH269092 2.380 2.026 2.553 -0.2196 -0.5017 0.2695 2528TIP3 H169093 2.352 1.958 2.614 -1.4884 -2.4380 -2.2835 2528TIP3 H269094 2.465 1.995 2.521 0.9390 1.0226 1.6620 2529TIP3 OH269095 11.665 6.579 7.610 0.1792 0.2923 -0.4739 2529TIP3 H169096 11.734 6.515 7.629 -0.2108 -0.3846 -1.2843 2529TIP3 H269097 11.647 6.568 7.517 -1.9887 -0.5087 -0.0000 2530TIP3 OH269098 5.209 6.634 10.996 0.1516 -0.0112 -0.8357 2530TIP3 H169099 5.197 6.698 10.927 -0.5956 1.1139 0.2982 2530TIP3 H269100 5.301 6.644 11.023 0.0655 0.5261 -0.7312 2531TIP3 OH269101 8.555 4.087 8.258 -0.6147 0.1271 0.6636 2531TIP3 H169102 8.509 4.144 8.320 -1.1582 -0.3555 0.7135 2531TIP3 H269103 8.485 4.038 8.215 -0.4440 1.7069 -1.6167 2532TIP3 OH269104 4.490 11.382 9.678 0.0351 0.2553 0.3431 2532TIP3 H169105 4.418 11.355 9.621 0.6060 2.0008 -1.3467 2532TIP3 H269106 4.569 11.357 9.630 0.5386 1.1922 0.6556 2533TIP3 OH269107 8.081 0.063 2.104 0.2051 0.3220 -0.2795 2533TIP3 H169108 8.138 0.110 2.044 -1.4826 0.0441 -2.1772 2533TIP3 H269109 8.088 12.139 2.077 0.6765 -0.0727 1.0554 2534TIP3 OH269110 1.839 0.681 1.669 -0.3186 -0.5724 0.6718 2534TIP3 H169111 1.880 0.623 1.733 1.0569 -0.3172 0.0402 2534TIP3 H269112 1.904 0.692 1.600 -1.0413 0.7147 0.1626 2535TIP3 OH269113 8.598 10.906 1.401 -0.2511 -0.8593 0.1589 2535TIP3 H169114 8.686 10.876 1.423 0.0107 -0.3827 -0.2054 2535TIP3 H269115 8.540 10.841 1.439 0.1496 0.0383 2.4671 2536TIP3 OH269116 8.823 10.666 9.337 -0.4263 -0.3098 0.3185 2536TIP3 H169117 8.898 10.648 9.394 0.1903 -0.9337 -0.6532 2536TIP3 H269118 8.774 10.583 9.336 -0.9468 -0.0079 0.6829 2537TIP3 OH269119 1.184 10.672 1.205 -0.3792 -0.3487 -0.8099 2537TIP3 H169120 1.128 10.735 1.159 -0.7878 -0.2059 -0.1290 2537TIP3 H269121 1.132 10.592 1.209 -1.0804 0.1515 0.9413 2538TIP3 OH269122 4.139 0.762 4.399 0.1095 0.3457 0.5255 2538TIP3 H169123 4.182 0.776 4.314 0.0523 0.9106 0.5844 2538TIP3 H269124 4.211 0.743 4.459 0.0882 -0.7869 0.2082 2539TIP3 OH269125 10.529 5.059 10.409 -0.4779 -0.4861 -0.7505 2539TIP3 H169126 10.624 5.066 10.411 -0.5294 0.7276 1.7630 2539TIP3 H269127 10.499 5.141 10.370 -0.4843 0.1383 0.5037 2540TIP3 OH269128 2.783 1.657 9.047 0.1961 0.0076 0.3272 2540TIP3 H169129 2.862 1.609 9.073 0.3259 0.4568 0.7865 2540TIP3 H269130 2.816 1.739 9.010 -0.0269 -0.2419 -0.4391 2541TIP3 OH269131 2.522 3.328 2.456 -0.5900 -0.8781 -0.3253 2541TIP3 H169132 2.441 3.304 2.500 -1.0710 -1.9036 -1.6902 2541TIP3 H269133 2.494 3.375 2.378 0.2716 1.7046 0.8044 2542TIP3 OH269134 8.798 10.904 10.551 -0.3793 0.2487 -0.3499 2542TIP3 H169135 8.846 10.838 10.502 -0.5844 0.6092 -1.0459 2542TIP3 H269136 8.838 10.903 10.638 -0.1731 -0.5661 -0.4408 2543TIP3 OH269137 5.672 3.236 10.248 -0.4986 -0.3133 -0.3052 2543TIP3 H169138 5.617 3.187 10.310 1.5754 -1.0725 1.0541 2543TIP3 H269139 5.703 3.169 10.187 -0.0699 -0.1294 -0.2874 2544TIP3 OH269140 9.411 0.151 1.365 -0.0397 -0.2827 -0.3841 2544TIP3 H169141 9.411 0.072 1.418 1.4757 -1.5283 -2.1230 2544TIP3 H269142 9.345 0.134 1.297 1.0031 -0.5222 -1.3648 2545TIP3 OH269143 10.419 1.141 10.440 -0.4386 -0.4920 0.4908 2545TIP3 H169144 10.464 1.172 10.361 -1.3134 1.2200 0.6108 2545TIP3 H269145 10.378 1.059 10.414 -2.3878 0.9977 -1.5030 2546TIP3 OH269146 1.520 10.262 9.026 -0.0601 -0.3450 0.7889 2546TIP3 H169147 1.450 10.209 9.062 1.4877 -1.5373 2.2034 2546TIP3 H269148 1.601 10.221 9.057 1.2575 2.4415 1.4007 2547TIP3 OH269149 2.740 2.097 10.794 -0.2221 0.0553 -0.1552 2547TIP3 H169150 2.728 2.192 10.786 -0.6857 0.1081 0.9394 2547TIP3 H269151 2.652 2.062 10.805 -0.1100 -0.5886 -1.1575 2548TIP3 OH269152 2.662 2.686 1.843 -0.3611 -0.2531 -0.3129 2548TIP3 H169153 2.665 2.665 1.750 -0.6931 0.8927 -0.5902 2548TIP3 H269154 2.748 2.722 1.863 -0.1639 -0.8363 -0.0837 2549TIP3 OH269155 5.733 2.013 10.971 0.6145 0.0252 0.2996 2549TIP3 H169156 5.677 2.031 10.896 1.0544 0.5790 0.1015 2549TIP3 H269157 5.822 2.026 10.938 0.7671 3.0596 1.6034 2550TIP3 OH269158 4.905 0.639 8.872 0.1529 -0.4316 -0.7029 2550TIP3 H169159 4.972 0.640 8.804 0.2579 0.4010 -0.5868 2550TIP3 H269160 4.842 0.705 8.846 -1.6073 -2.3947 -1.7453 2551TIP3 OH269161 11.655 6.784 8.476 0.1021 -0.1614 0.1251 2551TIP3 H169162 11.602 6.853 8.514 0.1594 1.1272 -1.9981 2551TIP3 H269163 11.736 6.784 8.528 -0.4188 0.4822 0.9498 2552TIP3 OH269164 6.985 4.609 8.609 0.0114 0.6025 0.4223 2552TIP3 H169165 7.074 4.610 8.645 0.7568 0.2301 -1.2856 2552TIP3 H269166 6.986 4.679 8.543 -0.2471 -0.7885 -1.1178 2553TIP3 OH269167 1.247 0.851 1.154 -0.3430 -0.6028 -0.5209 2553TIP3 H169168 1.176 0.887 1.101 -1.2216 0.2406 1.1201 2553TIP3 H269169 1.265 0.920 1.218 1.3687 -1.1683 -0.3631 2554TIP3 OH269170 1.956 8.531 10.832 -0.0356 0.6881 0.1279 2554TIP3 H169171 2.038 8.499 10.795 -0.7689 0.2565 -1.1866 2554TIP3 H269172 1.957 8.625 10.814 -0.0785 0.5912 -0.3866 2555TIP3 OH269173 4.476 5.927 0.483 0.2237 0.3134 0.0885 2555TIP3 H169174 4.490 5.914 0.576 1.0245 -0.4085 -0.1183 2555TIP3 H269175 4.563 5.945 0.448 -0.0626 0.5302 -0.5212 2556TIP3 OH269176 7.693 3.311 2.988 0.1870 -0.0023 0.0791 2556TIP3 H169177 7.758 3.354 2.932 -0.3863 -0.0275 -0.6246 2556TIP3 H269178 7.642 3.383 3.025 1.0258 0.0532 1.1648 2557TIP3 OH269179 3.523 4.509 9.994 0.0737 0.6449 0.0988 2557TIP3 H169180 3.592 4.575 9.989 0.2602 0.5942 1.6952 2557TIP3 H269181 3.570 4.425 9.997 -0.0655 0.5803 0.5863 2558TIP3 OH269182 11.758 3.729 9.268 0.0729 0.1318 -0.7842 2558TIP3 H169183 11.672 3.710 9.229 -1.9746 1.8201 2.4548 2558TIP3 H269184 11.805 3.646 9.264 -2.7447 -1.6110 -0.3630 2559TIP3 OH269185 1.839 3.754 1.180 0.0613 -0.4487 0.0297 2559TIP3 H169186 1.843 3.837 1.132 1.2850 0.6415 1.9018 2559TIP3 H269187 1.779 3.771 1.252 0.2723 -1.2124 0.3968 2560TIP3 OH269188 0.411 11.596 9.658 0.4011 0.4020 0.5655 2560TIP3 H169189 0.468 11.671 9.642 2.3873 -0.6800 2.1035 2560TIP3 H269190 0.350 11.627 9.726 0.0951 1.1093 -0.0174 2561TIP3 OH269191 9.294 11.507 9.431 0.0632 -0.4498 -0.9048 2561TIP3 H169192 9.214 11.474 9.390 -0.9590 -2.3226 2.2351 2561TIP3 H269193 9.363 11.451 9.396 -0.0826 0.5224 -2.8832 2562TIP3 OH269194 8.887 2.626 7.651 0.2945 -0.6060 -0.0662 2562TIP3 H169195 8.877 2.719 7.631 -3.4610 -0.8634 -0.2071 2562TIP3 H269196 8.891 2.622 7.746 -0.7605 -0.2948 0.0116 2563TIP3 OH269197 2.270 6.683 1.016 -0.2639 -0.2535 -0.3458 2563TIP3 H169198 2.331 6.738 1.065 0.1748 -1.1468 0.1414 2563TIP3 H269199 2.214 6.644 1.083 0.4611 -1.6373 -0.5217 2564TIP3 OH269200 8.486 6.458 0.297 0.1978 -0.0089 0.0194 2564TIP3 H169201 8.411 6.410 0.263 1.5729 -2.4189 0.1436 2564TIP3 H269202 8.465 6.475 0.388 -0.8694 0.8760 -0.3687 2565TIP3 OH269203 12.127 9.571 7.945 0.0504 0.0361 0.8379 2565TIP3 H169204 0.052 9.583 7.924 -0.1684 0.9734 0.3454 2565TIP3 H269205 12.109 9.639 8.011 -0.7618 1.2600 -0.5740 2566TIP3 OH269206 5.149 8.234 10.195 -0.2749 -0.1511 -0.0974 2566TIP3 H169207 5.138 8.307 10.256 -2.2962 -1.2261 0.9123 2566TIP3 H269208 5.077 8.244 10.133 -0.1917 -0.9459 -0.3216 2567TIP3 OH269209 8.347 0.455 2.121 -0.7568 0.3921 0.4121 2567TIP3 H169210 8.431 0.457 2.075 -0.0682 -1.3408 1.4644 2567TIP3 H269211 8.287 0.410 2.061 -0.0821 -1.1254 0.8247 2568TIP3 OH269212 6.063 8.981 1.635 -0.1909 -0.4845 0.0616 2568TIP3 H169213 6.049 8.888 1.653 -1.0235 -0.0928 1.5984 2568TIP3 H269214 6.058 9.023 1.721 -1.5798 1.1980 -0.7809 2569TIP3 OH269215 4.994 0.371 2.539 -0.4048 -0.9960 -0.8692 2569TIP3 H169216 5.039 0.418 2.469 0.3012 -1.0192 -0.4360 2569TIP3 H269217 5.031 0.283 2.537 0.5632 -0.6465 0.3550 2570TIP3 OH269218 6.594 12.051 8.167 0.1448 -0.3364 -0.0884 2570TIP3 H169219 6.614 12.038 8.074 2.2629 0.2189 0.2449 2570TIP3 H269220 6.501 12.074 8.168 0.5685 1.9946 -2.3350 2571TIP3 OH269221 3.695 6.968 3.296 -0.4634 0.0810 0.3108 2571TIP3 H169222 3.784 6.952 3.326 -0.4702 -0.4255 0.0705 2571TIP3 H269223 3.689 6.923 3.212 -0.1782 2.1837 -0.9199 2572TIP3 OH269224 2.695 1.755 7.311 0.0509 -0.2713 0.7570 2572TIP3 H169225 2.747 1.787 7.237 -0.3873 -0.1592 0.4951 2572TIP3 H269226 2.716 1.815 7.383 -0.8912 0.7282 0.2236 2573TIP3 OH269227 4.635 8.878 8.795 -0.2318 0.0649 -0.2067 2573TIP3 H169228 4.584 8.905 8.719 0.9843 0.1826 -1.0091 2573TIP3 H269229 4.675 8.795 8.768 0.7843 0.4727 0.0192 2574TIP3 OH269230 7.021 0.586 2.844 0.4126 0.4371 0.2154 2574TIP3 H169231 6.957 0.655 2.824 0.4872 0.5860 0.4936 2574TIP3 H269232 6.969 0.505 2.841 0.4868 0.4068 -0.9345 2575TIP3 OH269233 9.892 11.871 0.098 0.4073 -0.2255 -0.3991 2575TIP3 H169234 9.871 11.918 0.178 -0.1443 3.0388 -2.2904 2575TIP3 H269235 9.988 11.872 0.093 0.4568 -0.7088 0.3135 2576TIP3 OH269236 1.578 2.302 0.556 -0.1993 -0.0322 0.1855 2576TIP3 H169237 1.651 2.241 0.549 -0.8816 -0.7077 -1.5265 2576TIP3 H269238 1.607 2.379 0.507 0.7029 1.1439 2.4271 2577TIP3 OH269239 1.048 10.479 9.360 0.3343 0.0467 0.1883 2577TIP3 H169240 1.002 10.405 9.397 1.3770 -2.1447 -2.5576 2577TIP3 H269241 0.986 10.519 9.299 0.2969 0.4111 0.4655 2578TIP3 OH269242 9.968 0.373 3.289 -0.6018 -0.6803 0.6359 2578TIP3 H169243 9.949 0.463 3.263 -2.0742 -1.1416 0.0335 2578TIP3 H269244 10.064 0.370 3.294 -0.4709 0.6273 -0.3957 2579TIP3 OH269245 11.153 0.508 2.127 0.4204 -0.4162 -0.4726 2579TIP3 H169246 11.206 0.585 2.151 -0.2601 0.1276 -0.6670 2579TIP3 H269247 11.201 0.434 2.163 1.3010 0.0617 -0.6139 2580TIP3 OH269248 4.036 9.547 0.967 0.0852 0.2615 0.1396 2580TIP3 H169249 3.942 9.549 0.986 0.2068 -1.7848 1.2408 2580TIP3 H269250 4.056 9.455 0.953 1.8961 0.6862 -0.3654 2581TIP3 OH269251 9.652 2.585 8.600 -0.3141 0.1955 0.2442 2581TIP3 H169252 9.591 2.536 8.656 -0.2742 0.0592 0.1679 2581TIP3 H269253 9.735 2.538 8.608 -0.9103 -1.3776 -1.9472 2582TIP3 OH269254 5.260 1.779 9.176 -0.3234 0.0525 -0.4814 2582TIP3 H169255 5.350 1.763 9.206 0.1746 0.3855 -1.7337 2582TIP3 H269256 5.205 1.753 9.250 0.6976 -2.1358 -0.4249 2583TIP3 OH269257 5.643 10.109 10.379 0.2707 0.0319 -0.7277 2583TIP3 H169258 5.693 10.059 10.444 -0.0128 -0.5091 -0.9275 2583TIP3 H269259 5.709 10.165 10.337 0.4831 0.2850 -0.0823 2584TIP3 OH269260 6.734 8.062 7.828 0.0064 -0.1440 -0.0154 2584TIP3 H169261 6.689 8.107 7.900 0.1930 -2.4779 1.6725 2584TIP3 H269262 6.729 8.124 7.755 -1.3232 1.8180 1.6054 2585TIP3 OH269263 10.062 10.600 0.256 -0.2168 -0.0349 -0.1240 2585TIP3 H169264 10.019 10.647 0.184 0.8143 -1.5994 -1.8662 2585TIP3 H269265 10.053 10.507 0.233 -0.5876 -0.6559 2.2405 2586TIP3 OH269266 9.531 2.085 10.891 -0.7206 0.1616 0.3687 2586TIP3 H169267 9.485 2.046 10.816 0.2837 -0.2758 -0.0420 2586TIP3 H269268 9.586 2.015 10.925 -0.4331 0.6395 0.9137 2587TIP3 OH269269 1.835 9.662 9.481 -0.4903 -0.0205 -0.2617 2587TIP3 H169270 1.929 9.649 9.489 -0.4540 0.6356 0.5114 2587TIP3 H269271 1.805 9.679 9.571 -1.4053 -0.5917 -0.4390 2588TIP3 OH269272 1.035 1.787 7.979 -0.3643 0.1702 0.0218 2588TIP3 H169273 1.090 1.822 7.909 -1.8818 1.5872 -0.5477 2588TIP3 H269274 0.951 1.771 7.937 -0.9468 -0.1265 1.2562 2589TIP3 OH269275 6.335 1.822 0.241 0.2971 0.3725 0.1638 2589TIP3 H169276 6.392 1.790 0.311 0.4345 -1.0516 -0.5715 2589TIP3 H269277 6.338 1.754 0.174 -0.8793 1.0909 -0.6601 2590TIP3 OH269278 10.064 7.002 7.571 0.0872 -0.1888 0.1391 2590TIP3 H169279 10.016 7.065 7.518 1.3822 0.9430 0.2562 2590TIP3 H269280 10.139 6.977 7.517 1.3111 0.8211 1.2957 2591TIP3 OH269281 8.637 5.117 10.280 0.7325 0.0554 -0.3057 2591TIP3 H169282 8.649 5.201 10.325 1.7316 0.4664 -1.2692 2591TIP3 H269283 8.584 5.139 10.203 -0.9694 -0.6386 0.6242 2592TIP3 OH269284 2.353 0.044 9.327 0.1734 -0.2079 0.4092 2592TIP3 H169285 2.418 0.079 9.388 -0.8605 0.8451 0.9378 2592TIP3 H269286 2.268 0.069 9.364 -0.4946 0.7167 -1.5886 2593TIP3 OH269287 7.907 0.176 2.635 -0.0930 0.2360 -0.3745 2593TIP3 H169288 7.972 0.225 2.684 -1.1304 -0.9140 2.3339 2593TIP3 H269289 7.953 0.098 2.605 0.2575 0.3586 -0.1659 2594TIP3 OH269290 10.210 7.527 6.978 -0.4361 -0.1567 -0.3266 2594TIP3 H169291 10.218 7.579 6.898 -0.3344 0.0595 -0.1752 2594TIP3 H269292 10.272 7.455 6.966 0.4887 0.5514 0.0881 2595TIP3 OH269293 9.667 8.542 0.536 0.1083 -0.1785 0.4738 2595TIP3 H169294 9.578 8.546 0.501 0.9666 -0.5084 -2.0141 2595TIP3 H269295 9.657 8.548 0.631 -2.4319 1.5589 0.1847 2596TIP3 OH269296 0.933 5.045 0.548 0.1163 -0.1145 -0.2137 2596TIP3 H169297 1.005 5.091 0.591 -0.4410 0.2194 0.3890 2596TIP3 H269298 0.973 4.968 0.508 0.7157 -0.2444 0.6170 2597TIP3 OH269299 4.051 3.835 10.526 -0.1002 0.4164 -0.4003 2597TIP3 H169300 4.120 3.793 10.476 -0.5611 -1.1318 0.2174 2597TIP3 H269301 3.970 3.799 10.490 -0.4845 0.2784 0.5824 2598TIP3 OH269302 10.852 6.799 3.084 0.6804 0.4906 -0.6818 2598TIP3 H169303 10.894 6.727 3.037 0.7176 0.7967 -1.1233 2598TIP3 H269304 10.758 6.783 3.072 0.6793 0.2273 -0.3372 2599TIP3 OH269305 5.328 8.568 7.713 -0.1125 -0.4679 0.3183 2599TIP3 H169306 5.369 8.590 7.797 -1.6044 -0.2829 1.0325 2599TIP3 H269307 5.252 8.515 7.737 -1.7229 1.2426 -0.7243 2600TIP3 OH269308 2.459 7.909 9.726 -0.0543 0.2774 0.1994 2600TIP3 H169309 2.555 7.909 9.718 -0.1338 0.1356 -0.8069 2600TIP3 H269310 2.444 7.926 9.819 0.9457 0.5239 0.3362 2601TIP3 OH269311 1.999 11.395 10.304 -0.3243 -0.2747 -0.2439 2601TIP3 H169312 1.979 11.435 10.388 1.8535 2.0716 -0.7548 2601TIP3 H269313 1.932 11.428 10.244 -0.9280 -0.6920 0.1877 2602TIP3 OH269314 0.374 10.899 10.528 -0.0782 0.4214 -0.5509 2602TIP3 H169315 0.378 10.827 10.466 -0.3105 -1.3647 1.3778 2602TIP3 H269316 0.293 10.884 10.577 0.3982 1.3815 0.5884 2603TIP3 OH269317 0.453 9.063 8.796 -0.5692 1.1846 -0.5979 2603TIP3 H169318 0.361 9.044 8.779 -0.1838 -1.0942 -0.4570 2603TIP3 H269319 0.472 9.017 8.878 0.5180 2.2767 -0.2097 2604TIP3 OH269320 8.399 8.831 9.190 -0.2339 0.2734 -0.2328 2604TIP3 H169321 8.488 8.841 9.225 -0.6023 -0.5751 1.0191 2604TIP3 H269322 8.351 8.787 9.260 -1.2930 -0.5295 -1.4297 2605TIP3 OH269323 9.233 0.687 1.693 -0.2376 0.0051 0.1425 2605TIP3 H169324 9.281 0.622 1.745 4.6066 0.1091 -3.4248 2605TIP3 H269325 9.259 0.771 1.729 -0.1024 0.0369 -0.0289 2606TIP3 OH269326 1.211 5.082 10.211 -0.4671 -0.3630 -0.1199 2606TIP3 H169327 1.128 5.096 10.256 -0.0617 -2.3226 1.3661 2606TIP3 H269328 1.224 4.987 10.213 1.8759 -0.1027 -0.1958 2607TIP3 OH269329 4.568 11.454 8.786 -0.0098 -0.1834 0.2094 2607TIP3 H169330 4.527 11.539 8.803 -0.4873 0.2319 -2.6223 2607TIP3 H269331 4.502 11.404 8.739 0.9617 -1.4020 0.0873 2608TIP3 OH269332 0.625 7.840 7.964 0.0980 -0.5951 -0.2604 2608TIP3 H169333 0.616 7.883 7.879 -1.0287 -0.6629 -0.1879 2608TIP3 H269334 0.644 7.911 8.025 -0.6122 -0.3302 -0.3328 2609TIP3 OH269335 6.140 8.211 2.006 -0.3580 0.5864 0.7382 2609TIP3 H169336 6.073 8.168 1.953 0.1906 -0.3521 0.7712 2609TIP3 H269337 6.121 8.184 2.096 -1.2651 2.1477 1.0420 2610TIP3 OH269338 1.985 6.322 0.146 0.1353 0.4132 -0.5941 2610TIP3 H169339 1.925 6.373 0.200 -0.1478 -0.8188 0.3015 2610TIP3 H269340 2.035 6.387 0.097 0.1550 1.5678 0.8958 2611TIP3 OH269341 9.136 8.101 10.154 -0.0783 0.2234 0.6670 2611TIP3 H169342 9.132 8.017 10.108 -3.1341 1.5118 -1.7828 2611TIP3 H269343 9.225 8.132 10.139 -0.1742 -0.6157 -2.2801 2612TIP3 OH269344 6.051 3.263 0.464 -0.2308 0.2549 0.0264 2612TIP3 H169345 6.074 3.356 0.473 1.3629 -0.1789 0.9293 2612TIP3 H269346 6.132 3.222 0.434 0.0639 -1.2945 2.6846 2613TIP3 OH269347 7.555 8.993 9.173 -0.2123 -0.5344 -0.4212 2613TIP3 H169348 7.522 8.927 9.112 1.5520 -1.0993 -0.8172 2613TIP3 H269349 7.626 8.949 9.220 -0.7966 0.2437 1.2725 2614TIP3 OH269350 9.524 10.771 10.904 0.1468 -0.6742 0.3578 2614TIP3 H169351 9.443 10.804 10.867 0.1292 -0.8376 0.2537 2614TIP3 H269352 9.582 10.760 10.829 0.1500 -0.8911 0.3917 2615TIP3 OH269353 10.281 2.313 1.634 -0.4160 -0.0998 -0.2664 2615TIP3 H169354 10.332 2.394 1.635 -0.7610 0.1233 0.5187 2615TIP3 H269355 10.346 2.244 1.631 -0.1293 0.1933 -1.9690 2616TIP3 OH269356 0.515 3.080 1.185 -0.3471 -0.0125 0.5686 2616TIP3 H169357 0.478 2.995 1.207 -0.3046 -0.6707 -1.5977 2616TIP3 H269358 0.472 3.104 1.102 0.5036 1.5064 0.5203 2617TIP3 OH269359 10.930 5.396 2.711 -0.2282 0.5120 -0.3875 2617TIP3 H169360 10.991 5.468 2.726 -0.3596 1.0856 -2.3605 2617TIP3 H269361 10.970 5.344 2.641 -2.0635 1.0666 -1.9396 2618TIP3 OH269362 7.765 9.380 8.468 -0.1620 -0.1143 -0.5455 2618TIP3 H169363 7.694 9.320 8.491 0.5453 -0.8003 -0.1026 2618TIP3 H269364 7.845 9.327 8.476 0.4585 0.8204 -0.3688 2619TIP3 OH269365 5.734 6.057 9.254 0.0804 0.2811 -0.2203 2619TIP3 H169366 5.822 6.071 9.219 0.3761 -2.2961 -0.7430 2619TIP3 H269367 5.748 6.039 9.347 0.1471 -0.3323 -0.3450 2620TIP3 OH269368 9.819 1.247 0.799 0.3049 0.2193 0.0378 2620TIP3 H169369 9.886 1.292 0.851 0.4464 0.2872 -0.2022 2620TIP3 H269370 9.837 1.273 0.708 1.1575 -1.2755 -0.2611 2621TIP3 OH269371 7.928 6.859 2.035 0.3213 0.4735 0.0316 2621TIP3 H169372 7.965 6.804 2.105 0.6165 0.9486 0.2546 2621TIP3 H269373 7.981 6.939 2.037 0.5037 0.3881 -0.9146 2622TIP3 OH269374 7.274 5.181 2.527 -0.0620 -0.1687 -0.4675 2622TIP3 H169375 7.311 5.097 2.555 -0.2505 -0.4878 -1.1596 2622TIP3 H269376 7.198 5.193 2.583 0.8736 0.3389 0.7529 2623TIP3 OH269377 9.239 12.133 2.363 0.0534 0.4498 0.1924 2623TIP3 H169378 9.143 12.139 2.368 -0.1027 -0.4652 -1.2380 2623TIP3 H269379 9.263 0.029 2.296 0.5206 1.1004 0.9636 2624TIP3 OH269380 0.497 9.788 1.101 0.3122 -0.2121 0.7433 2624TIP3 H169381 0.586 9.786 1.064 0.4449 0.2315 1.0294 2624TIP3 H269382 0.507 9.836 1.183 0.0591 -1.3565 1.4704 2625TIP3 OH269383 11.312 8.874 8.263 0.4994 0.0814 -0.0317 2625TIP3 H169384 11.403 8.847 8.276 0.0521 -3.1697 -2.2940 2625TIP3 H269385 11.262 8.817 8.320 -0.2579 -0.9003 -1.5952 2626TIP3 OH269386 1.174 8.263 0.105 0.3971 -0.3986 0.5639 2626TIP3 H169387 1.184 8.239 0.013 -1.4234 -0.2009 0.2662 2626TIP3 H269388 1.082 8.242 0.125 0.3691 0.8697 1.9299 2627TIP3 OH269389 12.008 3.198 9.105 -0.0005 -0.2862 -0.4042 2627TIP3 H169390 12.087 3.182 9.157 0.5900 -1.0091 -1.4746 2627TIP3 H269391 11.953 3.121 9.120 0.6826 -1.0710 -1.7082 2628TIP3 OH269392 11.693 8.003 8.945 -0.0729 0.6019 -0.2346 2628TIP3 H169393 11.684 7.908 8.944 -2.6302 0.7659 0.2862 2628TIP3 H269394 11.787 8.018 8.955 0.3084 -1.8758 0.6325 2629TIP3 OH269395 0.747 3.669 8.013 0.1887 0.5030 0.4640 2629TIP3 H169396 0.762 3.666 8.108 -0.1082 -1.7142 0.4954 2629TIP3 H269397 0.685 3.597 7.997 1.5117 -0.2414 -1.6169 2630TIP3 OH269398 11.653 10.739 8.656 -0.4761 -0.2882 0.3327 2630TIP3 H169399 11.626 10.746 8.564 0.4909 -0.9051 -0.0050 2630TIP3 H269400 11.725 10.801 8.665 0.7549 -1.6336 0.1426 2631TIP3 OH269401 10.352 9.127 2.552 0.0733 0.1064 0.0470 2631TIP3 H169402 10.385 9.130 2.642 0.4111 -0.1216 -0.0662 2631TIP3 H269403 10.411 9.185 2.503 -0.3878 0.5917 0.0563 2632TIP3 OH269404 4.565 7.860 10.636 1.0435 0.4192 -0.3505 2632TIP3 H169405 4.637 7.917 10.608 2.0232 -0.7227 -0.2503 2632TIP3 H269406 4.607 7.792 10.689 -0.1778 -0.0112 0.1043 2633TIP3 OH269407 9.703 8.185 0.062 0.0089 0.3954 -0.5741 2633TIP3 H169408 9.734 8.264 0.106 0.4798 1.5682 -2.8742 2633TIP3 H269409 9.782 8.139 0.035 -0.2561 -1.0098 0.8600 2634TIP3 OH269410 12.157 10.710 1.299 -0.2033 0.5347 0.1474 2634TIP3 H169411 12.136 10.630 1.347 1.8847 -0.5319 -0.6028 2634TIP3 H269412 0.033 10.680 1.219 -0.5515 2.3897 -0.8142 2635TIP3 OH269413 11.746 5.109 10.553 0.0759 0.3165 0.1200 2635TIP3 H169414 11.735 5.037 10.490 -0.0703 -0.8035 1.3875 2635TIP3 H269415 11.830 5.092 10.595 0.2379 1.1362 0.1447 2636TIP3 OH269416 3.695 4.533 3.910 -0.6753 0.0466 0.6741 2636TIP3 H169417 3.637 4.466 3.873 1.7184 -2.0841 0.5572 2636TIP3 H269418 3.671 4.613 3.863 -2.7121 -0.9670 -0.1601 2637TIP3 OH269419 4.873 0.739 1.161 -0.1171 0.2064 0.0163 2637TIP3 H169420 4.888 0.645 1.170 -1.3623 -0.1738 -1.4695 2637TIP3 H269421 4.952 0.773 1.119 -0.0256 -0.3291 -0.2445 2638TIP3 OH269422 5.693 11.354 1.502 0.5032 -0.3578 0.2176 2638TIP3 H169423 5.600 11.331 1.500 0.1837 0.8275 0.6420 2638TIP3 H269424 5.733 11.287 1.558 -0.1999 -0.5064 0.5570 2639TIP3 OH269425 2.999 2.211 10.797 -0.2297 0.4764 0.1646 2639TIP3 H169426 3.047 2.217 10.714 0.0513 2.2555 0.4274 2639TIP3 H269427 2.925 2.153 10.777 1.0384 -0.9335 -0.7063 2640TIP3 OH269428 1.495 6.758 2.903 -0.1668 0.5576 0.1121 2640TIP3 H169429 1.467 6.845 2.874 0.2861 0.6561 -0.0306 2640TIP3 H269430 1.506 6.708 2.822 2.4516 1.2349 -0.0173 2641TIP3 OH269431 4.394 8.488 10.047 -0.6243 -0.3619 0.2996 2641TIP3 H169432 4.445 8.428 10.100 0.3337 1.4949 1.5849 2641TIP3 H269433 4.435 8.485 9.960 0.5272 -0.2721 0.8244 2642TIP3 OH269434 11.868 3.017 10.349 0.1169 0.0462 0.0924 2642TIP3 H169435 11.938 3.029 10.284 -0.7316 -1.2301 -1.1235 2642TIP3 H269436 11.788 3.034 10.300 -0.4885 0.4744 1.2103 2643TIP3 OH269437 1.400 11.374 7.953 0.3737 -0.4634 0.2468 2643TIP3 H169438 1.369 11.283 7.953 1.0531 -0.7131 1.5007 2643TIP3 H269439 1.494 11.367 7.937 0.2567 0.1048 -0.7497 2644TIP3 OH269440 9.221 8.165 1.034 0.1380 0.3372 -0.0308 2644TIP3 H169441 9.197 8.183 0.943 0.1980 -0.3276 -0.1823 2644TIP3 H269442 9.283 8.093 1.029 0.5235 0.6230 0.5086 2645TIP3 OH269443 6.141 0.973 0.171 0.1651 0.0108 -0.0052 2645TIP3 H169444 6.188 0.891 0.163 0.8368 0.2857 0.8824 2645TIP3 H269445 6.060 0.950 0.217 -0.3018 -0.3629 -0.9898 2646TIP3 OH269446 9.369 9.739 2.374 0.1783 0.0189 -0.2497 2646TIP3 H169447 9.278 9.712 2.360 0.5962 -0.0483 -3.5158 2646TIP3 H269448 9.361 9.827 2.411 -1.2799 0.6235 -1.8571 2647TIP3 OH269449 2.216 6.232 2.922 0.2725 0.3694 -0.6670 2647TIP3 H169450 2.253 6.307 2.877 1.1206 0.5220 0.2568 2647TIP3 H269451 2.123 6.232 2.897 0.1713 1.9610 -0.3531 2648TIP3 OH269452 11.757 1.532 8.215 -0.0885 -0.0245 0.1637 2648TIP3 H169453 11.773 1.538 8.121 0.3822 -1.7908 0.1045 2648TIP3 H269454 11.821 1.591 8.255 1.0077 -0.7138 -0.5350 2649TIP3 OH269455 2.115 8.374 0.228 0.1528 0.2613 0.3191 2649TIP3 H169456 2.051 8.306 0.207 1.1409 -1.0376 1.3493 2649TIP3 H269457 2.166 8.384 0.147 -0.2207 0.0415 0.0512 2650TIP3 OH269458 11.754 8.691 7.976 -0.1673 -0.0484 0.2470 2650TIP3 H169459 11.714 8.692 7.889 -0.6775 -2.5443 0.3895 2650TIP3 H269460 11.747 8.600 8.005 -0.0339 0.7140 2.9311 2651TIP3 OH269461 2.900 4.792 1.624 0.1104 -0.1861 0.2949 2651TIP3 H169462 2.980 4.740 1.631 -0.9586 -1.6925 2.5443 2651TIP3 H269463 2.832 4.729 1.598 -0.6055 0.8006 -0.3051 2652TIP3 OH269464 0.552 1.856 9.536 0.1574 -0.2394 -0.2404 2652TIP3 H169465 0.514 1.785 9.484 -0.4613 0.3794 -0.6497 2652TIP3 H269466 0.641 1.825 9.556 -0.1495 -1.1844 -0.2863 2653TIP3 OH269467 10.873 6.933 8.281 -0.5100 0.1152 -0.7454 2653TIP3 H169468 10.779 6.913 8.275 -0.7284 -0.0176 1.9620 2653TIP3 H269469 10.915 6.847 8.282 -0.5119 0.1194 -0.2276 2654TIP3 OH269470 11.757 2.346 9.149 0.3856 -0.2136 0.2072 2654TIP3 H169471 11.836 2.296 9.171 0.3728 -0.0898 0.5317 2654TIP3 H269472 11.693 2.319 9.214 0.2618 -0.0619 0.1475 2655TIP3 OH269473 2.529 11.465 0.272 0.3358 0.0746 -0.0142 2655TIP3 H169474 2.436 11.468 0.295 0.3288 1.1824 -0.1320 2655TIP3 H269475 2.559 11.381 0.305 -0.3722 0.3221 1.3293 2656TIP3 OH269476 9.168 0.648 0.041 -0.2129 0.3115 -0.4885 2656TIP3 H169477 9.091 0.602 0.073 0.8507 -1.6807 -0.6379 2656TIP3 H269478 9.133 0.723 11.061 -2.0086 -0.0366 0.1992 2657TIP3 OH269479 12.039 10.040 10.587 -0.1780 -0.0115 -0.0488 2657TIP3 H169480 12.117 9.987 10.600 -1.1841 -1.6782 -0.4948 2657TIP3 H269481 12.018 10.074 10.674 -0.2493 -1.4315 0.5032 2658TIP3 OH269482 5.058 0.913 1.022 0.2161 -0.3756 0.4251 2658TIP3 H169483 5.127 0.912 0.955 3.0435 0.4216 3.0815 2658TIP3 H269484 5.062 1.001 1.059 -1.2366 -0.7921 1.6416 2659TIP3 OH269485 11.489 1.521 1.588 -0.0438 -0.0954 0.0851 2659TIP3 H169486 11.409 1.536 1.537 -1.8346 -0.3314 2.6701 2659TIP3 H269487 11.554 1.579 1.547 -1.5958 0.3772 -1.8648 2660TIP3 OH269488 3.890 11.161 0.335 -0.2187 0.1469 0.2193 2660TIP3 H169489 3.949 11.111 0.392 0.0483 -0.6266 -0.6926 2660TIP3 H269490 3.941 11.174 0.255 -1.1523 -0.2124 -0.4483 2661TIP3 OH269491 9.401 2.218 10.344 -0.1831 -0.1756 0.4594 2661TIP3 H169492 9.349 2.148 10.306 -1.4026 1.4328 -1.0021 2661TIP3 H269493 9.479 2.223 10.288 0.1866 -0.6909 0.9095 2662TIP3 OH269494 2.062 1.197 9.139 -0.0379 0.0239 0.0759 2662TIP3 H169495 2.027 1.125 9.191 0.8294 -0.0174 0.6259 2662TIP3 H269496 1.987 1.255 9.125 -0.0521 0.6586 2.4329 2663TIP3 OH269497 7.565 10.512 0.781 -0.8335 0.0366 0.1970 2663TIP3 H169498 7.510 10.481 0.709 -0.1412 -0.5675 -0.0875 2663TIP3 H269499 7.639 10.450 0.783 -0.8289 0.0577 1.4082 2664TIP3 OH269500 11.374 8.692 2.616 0.3524 -0.1907 0.0856 2664TIP3 H169501 11.312 8.623 2.591 -0.8910 0.1279 2.0370 2664TIP3 H269502 11.446 8.645 2.658 -0.5634 -0.3669 1.5543 2665TIP3 OH269503 10.972 10.350 10.931 -0.3974 -0.1592 -0.2355 2665TIP3 H169504 10.944 10.273 10.883 -2.0132 0.9898 -1.2269 2665TIP3 H269505 11.004 10.316 11.015 -1.4553 -1.8488 -0.4767 2666TIP3 OH269506 3.411 0.322 3.539 0.2154 -0.0792 0.0800 2666TIP3 H169507 3.472 0.298 3.470 -0.0879 -0.6639 0.0144 2666TIP3 H269508 3.438 0.269 3.614 0.9391 1.0078 0.6104 2667TIP3 OH269509 5.551 9.406 3.621 0.3591 0.5285 -0.0439 2667TIP3 H169510 5.513 9.485 3.582 -1.2772 -1.1363 -2.0010 2667TIP3 H269511 5.480 9.343 3.622 2.2136 -1.7034 -0.7803 2668TIP3 OH269512 3.153 9.521 1.938 0.0665 -0.0178 0.2499 2668TIP3 H169513 3.110 9.585 1.995 -0.8577 -0.2428 -0.1695 2668TIP3 H269514 3.245 9.545 1.940 -0.2931 1.5028 -0.1093 2669TIP3 OH269515 3.752 11.024 2.100 -0.8950 0.0740 -0.4683 2669TIP3 H169516 3.741 10.953 2.036 -1.2394 0.3177 -0.6832 2669TIP3 H269517 3.813 10.989 2.165 -0.3806 -0.1111 -1.0364 2670TIP3 OH269518 5.466 1.695 2.095 0.4081 0.2664 -0.3625 2670TIP3 H169519 5.506 1.616 2.132 1.0270 1.1808 1.0068 2670TIP3 H269520 5.401 1.662 2.033 1.5642 -1.2994 -0.8287 2671TIP3 OH269521 11.003 5.302 7.280 -0.2896 0.0167 -0.2866 2671TIP3 H169522 10.952 5.357 7.221 0.8235 0.5708 -0.7557 2671TIP3 H269523 11.094 5.325 7.262 0.1169 -0.5961 0.8774 2672TIP3 OH269524 6.464 2.455 9.645 -0.1537 -0.3724 -0.2742 2672TIP3 H169525 6.486 2.545 9.669 -1.2942 -0.3113 0.6339 2672TIP3 H269526 6.542 2.421 9.601 0.3531 0.9956 -0.4625 2673TIP3 OH269527 11.753 0.974 0.808 0.7533 0.5615 0.0029 2673TIP3 H169528 11.757 0.999 0.900 -0.6045 -0.0526 0.2493 2673TIP3 H269529 11.840 0.995 0.774 1.1361 1.2098 1.3089 2674TIP3 OH269530 7.184 7.847 1.215 -0.0440 -0.4611 0.1848 2674TIP3 H169531 7.279 7.857 1.222 -0.1682 3.3991 -0.9859 2674TIP3 H269532 7.151 7.866 1.303 0.2161 -0.5281 0.2983 2675TIP3 OH269533 3.670 7.260 0.232 0.1864 -0.0152 0.3099 2675TIP3 H169534 3.620 7.256 0.150 0.2884 0.4350 0.2262 2675TIP3 H269535 3.603 7.251 0.300 0.2909 -2.5484 0.1833 2676TIP3 OH269536 7.833 1.639 9.965 0.3943 0.0640 0.1271 2676TIP3 H169537 7.805 1.718 10.012 0.3113 0.5659 -0.7511 2676TIP3 H269538 7.849 1.668 9.876 0.0487 -0.9766 -0.2974 2677TIP3 OH269539 3.169 10.313 0.817 -0.1930 0.2095 0.1831 2677TIP3 H169540 3.208 10.233 0.781 -1.9177 -0.0530 -1.2747 2677TIP3 H269541 3.206 10.384 0.764 1.1696 0.4053 1.3334 2678TIP3 OH269542 4.685 11.914 7.474 -0.7613 -0.1443 -1.0961 2678TIP3 H169543 4.757 11.972 7.450 0.9278 -2.2119 -1.2735 2678TIP3 H269544 4.618 11.973 7.509 0.0244 2.1187 -3.0940 2679TIP3 OH269545 4.402 0.337 2.347 0.1765 0.5233 -0.7306 2679TIP3 H169546 4.309 0.324 2.366 -0.0508 1.0531 -1.4258 2679TIP3 H269547 4.447 0.268 2.397 -0.4818 0.9911 0.5568 2680TIP3 OH269548 3.690 7.824 0.183 -0.0799 -0.2193 0.1058 2680TIP3 H169549 3.759 7.762 0.209 1.6626 1.6677 0.2471 2680TIP3 H269550 3.609 7.774 0.190 1.0197 -1.8818 2.2553 2681TIP3 OH269551 5.631 0.776 10.321 -0.8616 0.1684 -0.0713 2681TIP3 H169552 5.651 0.694 10.365 0.4686 0.1616 -0.6475 2681TIP3 H269553 5.683 0.842 10.367 -1.0878 0.5115 -0.2958 2682TIP3 OH269554 5.765 9.073 3.954 0.3803 -0.1302 0.0467 2682TIP3 H169555 5.694 9.021 3.990 0.4431 0.1813 0.6354 2682TIP3 H269556 5.744 9.082 3.861 -0.1968 -0.2736 0.1611 2683TIP3 OH269557 10.258 5.900 10.570 0.2855 0.0402 -0.0074 2683TIP3 H169558 10.199 5.872 10.501 -0.6181 0.3713 0.6200 2683TIP3 H269559 10.218 5.867 10.651 1.8997 -1.3303 0.2910 2684TIP3 OH269560 10.229 3.617 1.496 -0.3650 0.4027 0.1520 2684TIP3 H169561 10.280 3.584 1.422 -1.1765 2.1546 -1.2599 2684TIP3 H269562 10.291 3.671 1.545 -0.4594 1.3916 -0.7765 2685TIP3 OH269563 0.538 7.326 0.605 0.5907 -0.8417 0.1120 2685TIP3 H169564 0.632 7.321 0.622 0.7461 -1.3343 -0.8611 2685TIP3 H269565 0.521 7.420 0.593 0.5386 -0.4734 2.4424 2686TIP3 OH269566 10.982 2.813 8.231 0.3798 -0.0621 -0.1061 2686TIP3 H169567 11.032 2.756 8.173 0.3418 -1.2801 1.0113 2686TIP3 H269568 10.896 2.771 8.237 0.6634 -0.4442 1.5229 2687TIP3 OH269569 1.388 3.060 9.984 -0.1174 -0.3772 -0.3252 2687TIP3 H169570 1.406 3.098 10.070 -0.0828 0.9941 -0.9215 2687TIP3 H269571 1.404 2.966 9.996 1.6000 -0.0078 0.7192 2688TIP3 OH269572 1.366 9.451 8.458 0.2771 0.2931 0.3565 2688TIP3 H169573 1.407 9.395 8.524 -1.0285 0.2149 1.1471 2688TIP3 H269574 1.385 9.540 8.486 0.8471 0.2542 0.0949 2689TIP3 OH269575 5.581 7.278 9.154 0.0867 -0.0711 -0.0606 2689TIP3 H169576 5.562 7.298 9.062 -3.4374 0.0083 0.5658 2689TIP3 H269577 5.653 7.338 9.176 -0.2559 1.2738 -2.2412 2690TIP3 OH269578 2.927 7.253 1.848 -0.0482 -0.0038 0.4862 2690TIP3 H169579 2.888 7.268 1.762 -0.0787 0.4477 0.5759 2690TIP3 H269580 2.915 7.336 1.894 1.2371 0.2461 0.4261 2691TIP3 OH269581 12.143 7.904 9.870 0.4667 0.0689 0.3679 2691TIP3 H169582 0.042 7.873 9.931 1.4668 0.4716 -0.4839 2691TIP3 H269583 12.166 7.863 9.787 -0.2181 0.4046 0.0039 2692TIP3 OH269584 2.161 9.650 11.045 0.4738 0.0066 0.2555 2692TIP3 H169585 2.110 9.690 10.975 -0.8750 -0.2847 1.0344 2692TIP3 H269586 2.095 9.615 0.038 1.5756 0.6717 1.9186 2693TIP3 OH269587 7.716 3.455 1.950 0.0284 -0.2904 0.0425 2693TIP3 H169588 7.795 3.444 1.896 0.1670 2.0492 -0.3738 2693TIP3 H269589 7.664 3.377 1.933 0.5603 -0.1700 -2.7024 2694TIP3 OH269590 12.058 8.581 11.055 -0.2892 0.1524 -0.4509 2694TIP3 H169591 12.124 8.518 0.015 1.2846 2.7546 2.2402 2694TIP3 H269592 11.975 8.544 0.017 0.6627 -0.3987 1.7298 2695TIP3 OH269593 4.651 1.960 2.768 0.6156 0.3417 -0.2988 2695TIP3 H169594 4.659 2.041 2.817 -1.0415 -0.9435 2.3048 2695TIP3 H269595 4.724 1.906 2.798 1.1759 0.4918 -1.3384 2696TIP3 OH269596 0.841 2.854 8.858 -0.0500 0.0860 -0.1090 2696TIP3 H169597 0.755 2.815 8.843 -0.0965 0.2964 -0.3939 2696TIP3 H269598 0.898 2.811 8.795 -0.5867 2.1842 -2.1607 2697TIP3 OH269599 3.635 11.211 0.402 1.1361 -0.3035 -0.0011 2697TIP3 H169600 3.721 11.194 0.364 0.0569 -0.5348 -2.5611 2697TIP3 H269601 3.589 11.127 0.398 0.2112 0.1973 -0.3300 2698TIP3 OH269602 2.715 4.270 0.864 0.7854 0.0675 -0.2091 2698TIP3 H169603 2.719 4.183 0.906 -2.6390 -0.6867 -1.1597 2698TIP3 H269604 2.639 4.312 0.903 2.7128 3.0512 0.7012 2699TIP3 OH269605 11.720 4.603 0.855 0.2488 -0.3714 -0.0647 2699TIP3 H169606 11.752 4.645 0.775 0.1564 2.1756 1.1481 2699TIP3 H269607 11.795 4.605 0.915 -0.3538 -0.1441 0.6865 2700TIP3 OH269608 3.405 3.094 7.932 -0.4871 -0.2998 0.9032 2700TIP3 H169609 3.351 3.027 7.891 0.6946 -0.8901 0.2566 2700TIP3 H269610 3.495 3.071 7.908 -0.0228 1.3145 0.9549 2701TIP3 OH269611 8.327 1.647 1.605 -0.7580 0.4450 0.3844 2701TIP3 H169612 8.327 1.669 1.698 -0.0265 1.4661 0.1557 2701TIP3 H269613 8.398 1.583 1.595 -0.1378 1.1251 0.3618 2702TIP3 OH269614 6.122 1.049 10.562 -0.1882 -1.2647 0.1534 2702TIP3 H169615 6.038 1.050 10.608 0.0088 0.0497 0.5179 2702TIP3 H269616 6.185 1.018 10.627 -0.4095 -2.5151 -0.1985 2703TIP3 OH269617 11.662 4.548 8.544 0.1915 -0.5505 -0.1912 2703TIP3 H169618 11.703 4.548 8.631 -1.1795 1.0967 0.5219 2703TIP3 H269619 11.731 4.520 8.485 1.4170 -0.9033 1.3284 2704TIP3 OH269620 9.360 7.894 9.177 -0.0399 0.7609 0.2647 2704TIP3 H169621 9.434 7.869 9.122 -0.1668 1.1625 -0.0955 2704TIP3 H269622 9.385 7.866 9.265 0.2763 0.3442 0.0484 2705TIP3 OH269623 8.832 2.227 0.139 0.0857 -0.1232 0.0192 2705TIP3 H169624 8.892 2.159 0.169 -0.0882 0.0790 0.8490 2705TIP3 H269625 8.773 2.242 0.213 0.9525 1.8711 0.3644 2706TIP3 OH269626 4.616 7.611 9.459 0.2471 0.3880 0.0146 2706TIP3 H169627 4.689 7.614 9.398 0.8232 -2.1788 0.4425 2706TIP3 H269628 4.630 7.530 9.509 -2.2514 0.4195 0.9125 2707TIP3 OH269629 8.115 0.604 1.607 0.2695 -0.2371 0.1081 2707TIP3 H169630 8.194 0.564 1.571 0.2662 -0.2980 0.1686 2707TIP3 H269631 8.053 0.605 1.533 -0.1474 -1.4408 0.4086 2708TIP3 OH269632 9.445 2.944 8.773 0.0414 0.3893 -0.2458 2708TIP3 H169633 9.392 2.989 8.707 0.4045 1.7965 0.4077 2708TIP3 H269634 9.515 2.902 8.722 -0.5821 0.1211 -0.9096 2709TIP3 OH269635 2.952 0.978 0.572 -0.3285 -0.9531 -0.1223 2709TIP3 H169636 2.927 0.984 0.480 0.9732 0.9160 -0.4272 2709TIP3 H269637 3.035 0.930 0.571 0.9857 1.2135 -0.2663 2710TIP3 OH269638 10.961 9.641 9.710 -0.9519 0.0362 0.2983 2710TIP3 H169639 10.905 9.696 9.764 0.5724 1.4128 0.5781 2710TIP3 H269640 11.014 9.703 9.659 -0.4186 -1.1965 -0.7382 2711TIP3 OH269641 2.305 6.211 7.801 0.1478 -0.3233 0.5355 2711TIP3 H169642 2.264 6.276 7.744 3.0950 1.1801 -0.0416 2711TIP3 H269643 2.319 6.135 7.745 1.0343 0.3423 -0.1752 2712TIP3 OH269644 10.582 6.437 1.107 0.0991 -0.1474 0.3509 2712TIP3 H169645 10.620 6.350 1.094 2.3001 0.9374 -1.0897 2712TIP3 H269646 10.640 6.480 1.170 -0.2096 0.7162 0.0639 2713TIP3 OH269647 5.705 3.663 2.740 -0.0558 0.7427 0.2310 2713TIP3 H169648 5.660 3.717 2.675 -0.8367 -0.5684 -0.3711 2713TIP3 H269649 5.747 3.594 2.689 0.6490 0.5913 0.9990 2714TIP3 OH269650 0.059 4.049 8.491 -0.2536 -0.0719 -0.0986 2714TIP3 H169651 0.085 3.958 8.505 1.6234 0.4922 0.4742 2714TIP3 H269652 12.159 4.065 8.557 1.0850 -0.4215 1.4290 2715TIP3 OH269653 9.051 4.249 8.981 0.1930 0.3611 -0.1802 2715TIP3 H169654 9.015 4.273 9.066 -0.9477 2.0896 -1.0845 2715TIP3 H269655 9.068 4.155 8.988 0.9192 0.6077 2.1991 2716TIP3 OH269656 7.433 2.811 1.633 0.1997 0.6071 -0.6033 2716TIP3 H169657 7.344 2.789 1.606 0.3469 -0.3430 -0.3622 2716TIP3 H269658 7.486 2.736 1.605 0.9635 1.2422 -0.9214 2717TIP3 OH269659 8.622 9.626 2.006 0.1468 0.3902 -0.1757 2717TIP3 H169660 8.622 9.695 1.940 -1.6673 -0.2221 -0.8827 2717TIP3 H269661 8.600 9.671 2.087 2.8026 1.2136 0.1815 2718TIP3 OH269662 11.006 5.642 10.515 -0.3062 0.1210 -0.0807 2718TIP3 H169663 11.004 5.721 10.462 -0.5670 0.7105 0.7770 2718TIP3 H269664 10.915 5.628 10.541 -0.1564 -0.0485 0.3612 2719TIP3 OH269665 3.694 7.129 10.761 0.4943 -0.5536 0.0554 2719TIP3 H169666 3.665 7.196 10.823 -0.8224 -0.5150 -0.5729 2719TIP3 H269667 3.723 7.179 10.685 -1.5713 -0.6701 -0.8740 2720TIP3 OH269668 7.868 4.463 2.150 -0.2743 0.3613 -0.2247 2720TIP3 H169669 7.898 4.373 2.161 0.9733 0.1826 -3.6841 2720TIP3 H269670 7.776 4.461 2.175 0.1461 -1.4173 1.3923 2721TIP3 OH269671 7.747 8.047 0.527 0.0114 -0.2526 -0.3020 2721TIP3 H169672 7.652 8.042 0.514 -0.1289 0.3859 0.3750 2721TIP3 H269673 7.772 8.131 0.489 -0.0029 0.4323 1.1294 2722TIP3 OH269674 3.241 11.682 9.915 -0.4351 -0.2776 0.3219 2722TIP3 H169675 3.202 11.648 9.995 -1.7419 0.8793 0.2060 2722TIP3 H269676 3.236 11.609 9.853 -1.9031 -0.3437 0.4912 2723TIP3 OH269677 2.003 5.964 1.374 -0.3152 0.1248 -0.0020 2723TIP3 H169678 2.005 6.020 1.452 0.9775 -1.1150 0.9088 2723TIP3 H269679 1.921 5.916 1.382 -0.1905 -0.0001 0.6251 2724TIP3 OH269680 2.990 3.282 10.865 0.8837 0.1309 0.7203 2724TIP3 H169681 3.043 3.361 10.856 -1.1393 1.3504 -1.5397 2724TIP3 H269682 2.948 3.271 10.780 -1.8090 -1.2218 2.1000 2725TIP3 OH269683 11.337 7.077 2.926 0.1165 0.3537 0.4123 2725TIP3 H169684 11.394 7.044 2.996 -0.7247 0.8947 1.3816 2725TIP3 H269685 11.320 7.169 2.950 -0.3656 0.4838 -0.3861 2726TIP3 OH269686 11.206 2.733 9.036 -0.1761 -0.2417 -0.0009 2726TIP3 H169687 11.211 2.827 9.017 0.0753 -0.3139 -0.3115 2726TIP3 H269688 11.150 2.727 9.113 0.1027 0.1951 0.2432 2727TIP3 OH269689 5.212 6.546 9.099 0.0352 0.0150 -0.1356 2727TIP3 H169690 5.196 6.594 9.180 -1.2893 0.3702 -0.5709 2727TIP3 H269691 5.211 6.614 9.031 -2.0145 -0.5750 -0.7809 2728TIP3 OH269692 6.570 1.526 4.177 -0.6611 0.4289 -0.4034 2728TIP3 H169693 6.566 1.540 4.271 -2.5160 -0.5656 -0.2788 2728TIP3 H269694 6.519 1.446 4.162 -0.2385 0.4372 -2.2314 2729TIP3 OH269695 9.424 5.953 1.056 -0.2470 -0.5018 0.0286 2729TIP3 H169696 9.452 5.984 1.142 -1.1328 -0.8411 0.4543 2729TIP3 H269697 9.478 6.002 0.994 -1.6558 2.0636 0.6604 2730TIP3 OH269698 10.710 1.312 8.537 -0.6364 0.0854 0.8219 2730TIP3 H169699 10.642 1.317 8.470 -0.5103 -1.9762 0.4943 2730TIP3 H269700 10.663 1.321 8.620 -1.5806 -2.6748 0.6793 2731TIP3 OH269701 5.474 0.549 0.329 -0.0189 0.5392 -0.1511 2731TIP3 H169702 5.558 0.535 0.285 0.6468 2.4946 0.3754 2731TIP3 H269703 5.496 0.551 0.422 -0.9034 -0.4258 0.0908 2732TIP3 OH269704 12.164 0.056 2.580 -0.1394 0.5817 -0.1839 2732TIP3 H169705 0.057 0.122 2.547 0.4910 -0.2394 -0.7185 2732TIP3 H269706 0.053 12.151 2.606 -0.9134 -0.3047 -0.9343 2733TIP3 OH269707 5.306 5.932 2.457 0.1203 0.0459 -0.6379 2733TIP3 H169708 5.228 5.951 2.404 -1.8744 -1.1820 1.6351 2733TIP3 H269709 5.300 5.838 2.475 3.4550 -0.5946 -2.2469 2734TIP3 OH269710 7.969 10.634 9.539 0.3039 0.0057 0.6418 2734TIP3 H169711 8.003 10.554 9.498 -0.5080 0.6284 -1.3502 2734TIP3 H269712 8.040 10.698 9.531 0.1030 0.1609 0.0831 2735TIP3 OH269713 0.390 2.693 1.803 0.1319 -0.3468 -0.1722 2735TIP3 H169714 0.446 2.770 1.793 0.7584 -0.6000 1.1895 2735TIP3 H269715 0.341 2.709 1.883 -0.1999 -1.0708 -0.2203 2736TIP3 OH269716 2.606 7.231 1.119 -0.3204 0.0799 0.5657 2736TIP3 H169717 2.567 7.145 1.128 2.1377 -1.3188 -0.9141 2736TIP3 H269718 2.567 7.267 1.039 -0.8586 0.0568 0.8165 2737TIP3 OH269719 9.200 10.158 7.816 0.0169 -0.2024 0.3203 2737TIP3 H169720 9.183 10.204 7.734 1.8427 0.1471 0.0780 2737TIP3 H269721 9.287 10.190 7.843 -0.1237 -1.0429 1.8806 2738TIP3 OH269722 8.781 7.644 10.890 0.1903 -0.1898 -1.2673 2738TIP3 H169723 8.730 7.704 10.835 1.4247 -0.6800 -3.0239 2738TIP3 H269724 8.850 7.612 10.833 0.6180 -1.9494 0.1505 2739TIP3 OH269725 7.557 5.016 9.104 0.4634 0.3177 0.2154 2739TIP3 H169726 7.539 5.016 9.198 0.2146 1.4864 0.1826 2739TIP3 H269727 7.652 5.009 9.097 0.3639 -2.0110 0.4830 2740TIP3 OH269728 2.525 2.806 1.043 -0.1770 -0.1538 0.2683 2740TIP3 H169729 2.615 2.834 1.057 -0.9691 3.2902 -0.6680 2740TIP3 H269730 2.529 2.754 0.962 0.8886 0.3438 -0.0114 2741TIP3 OH269731 2.161 0.733 8.135 -0.1009 -0.3055 -0.4500 2741TIP3 H169732 2.091 0.761 8.194 1.7089 -0.2349 1.8269 2741TIP3 H269733 2.198 0.814 8.101 -0.2080 -0.2960 -0.5468 2742TIP3 OH269734 10.969 9.784 9.362 0.1796 0.6808 -0.0114 2742TIP3 H169735 11.062 9.760 9.371 0.0250 -0.3477 -1.0433 2742TIP3 H269736 10.957 9.854 9.427 1.1856 -0.5336 1.5860 2743TIP3 OH269737 11.504 1.696 0.047 1.1845 0.1772 -0.4799 2743TIP3 H169738 11.423 1.724 0.090 0.3683 -1.4006 -0.8982 2743TIP3 H269739 11.491 1.719 11.023 2.3708 2.3472 -0.1470 2744TIP3 OH269740 1.629 3.950 3.674 -0.1610 0.0448 -0.1496 2744TIP3 H169741 1.693 4.002 3.722 0.3291 -0.7081 0.0297 2744TIP3 H269742 1.680 3.881 3.633 -0.7151 0.0912 -0.9358 2745TIP3 OH269743 9.727 10.642 10.122 1.0167 0.1192 0.6049 2745TIP3 H169744 9.650 10.669 10.172 -0.4712 -0.7563 -1.0629 2745TIP3 H269745 9.753 10.558 10.161 0.0364 -0.4200 0.1638 2746TIP3 OH269746 8.760 1.344 1.309 0.1554 0.5829 0.4579 2746TIP3 H169747 8.746 1.388 1.393 -1.0813 -0.3523 0.7800 2746TIP3 H269748 8.806 1.408 1.256 -1.9119 2.4556 0.7562 2747TIP3 OH269749 9.126 2.694 8.500 0.3972 -0.4417 -0.1442 2747TIP3 H169750 9.082 2.723 8.420 0.9641 -0.8705 -0.6141 2747TIP3 H269751 9.164 2.609 8.478 1.9734 0.1682 0.0586 2748TIP3 OH269752 9.091 4.537 8.954 -0.2354 0.7590 -0.5921 2748TIP3 H169753 9.119 4.446 8.961 -1.6082 0.0466 -3.0077 2748TIP3 H269754 9.137 4.571 8.878 0.2937 2.1302 0.3084 2749TIP3 OH269755 4.121 5.241 3.768 -0.2142 -0.2367 -0.4768 2749TIP3 H169756 4.095 5.154 3.740 0.0211 -0.5263 0.1645 2749TIP3 H269757 4.144 5.230 3.861 0.8684 0.2727 -0.6648 2750TIP3 OH269758 11.420 4.336 10.639 -0.4832 0.3579 0.4180 2750TIP3 H169759 11.454 4.391 10.568 -2.3005 -0.7215 -1.4041 2750TIP3 H269760 11.326 4.332 10.623 -0.7965 -0.8376 2.2668 2751TIP3 OH269761 8.916 5.085 9.344 -0.5310 -0.4990 -0.1914 2751TIP3 H169762 8.977 5.076 9.271 -0.8122 0.8015 -0.6212 2751TIP3 H269763 8.968 5.063 9.422 -0.4428 -2.6918 -0.8201 2752TIP3 OH269764 2.809 3.039 0.807 -0.6365 -0.3825 0.0012 2752TIP3 H169765 2.715 3.039 0.824 -0.4513 0.0654 1.1110 2752TIP3 H269766 2.838 3.127 0.830 -0.2684 0.2042 -2.4144 2753TIP3 OH269767 1.985 8.692 3.470 -0.1083 0.0342 -0.4801 2753TIP3 H169768 1.996 8.779 3.508 0.9997 0.8702 -2.6271 2753TIP3 H269769 2.014 8.632 3.540 2.1673 1.5111 -0.0561 2754TIP3 OH269770 2.843 4.418 9.925 0.2570 -0.2562 -0.6199 2754TIP3 H169771 2.774 4.458 9.873 0.0643 -0.2071 -0.3257 2754TIP3 H269772 2.895 4.492 9.957 0.1949 -0.2699 -0.4879 2755TIP3 OH269773 6.467 9.629 3.167 -0.7816 0.1170 0.1739 2755TIP3 H169774 6.504 9.698 3.112 -0.5282 -1.1092 -1.2318 2755TIP3 H269775 6.522 9.628 3.245 0.0086 0.6382 -0.3691 2756TIP3 OH269776 8.458 10.317 2.177 -0.4522 -0.3447 -0.4577 2756TIP3 H169777 8.399 10.378 2.132 -0.1793 -0.1450 -0.5498 2756TIP3 H269778 8.509 10.373 2.236 -0.5520 -0.5557 -0.1687 2757TIP3 OH269779 6.713 10.302 0.807 0.2413 0.5825 -0.1804 2757TIP3 H169780 6.718 10.398 0.808 0.7907 0.5526 0.4817 2757TIP3 H269781 6.744 10.275 0.894 -0.0023 -0.1903 -0.3259 2758TIP3 OH269782 4.581 10.373 3.405 0.9213 -0.2760 -0.3631 2758TIP3 H169783 4.641 10.400 3.474 -1.2695 1.0171 1.1721 2758TIP3 H269784 4.545 10.290 3.435 0.5371 -0.0918 -0.2990 2759TIP3 OH269785 7.920 8.695 10.684 -0.0446 0.4121 -0.5748 2759TIP3 H169786 7.885 8.615 10.643 0.9316 0.0152 -0.6541 2759TIP3 H269787 7.927 8.757 10.611 2.5624 -0.5830 -1.2787 2760TIP3 OH269788 5.650 4.994 0.377 -0.7870 0.0699 0.0417 2760TIP3 H169789 5.710 4.928 0.343 0.8173 0.4622 1.9160 2760TIP3 H269790 5.704 5.072 0.392 -2.3331 1.3730 -0.7316 2761TIP3 OH269791 4.542 4.439 10.148 -0.1272 0.6356 -0.4033 2761TIP3 H169792 4.599 4.371 10.184 -0.1036 2.1230 2.7363 2761TIP3 H269793 4.453 4.404 10.159 -0.0349 -0.0395 -1.5926 2762TIP3 OH269794 7.786 3.149 2.411 0.6865 0.2743 -0.1750 2762TIP3 H169795 7.841 3.080 2.375 -0.1142 -0.3288 -0.2673 2762TIP3 H269796 7.736 3.106 2.480 0.8476 0.9820 0.3985 2763TIP3 OH269797 2.555 1.642 10.823 0.0556 -0.1210 0.5849 2763TIP3 H169798 2.478 1.672 10.871 -0.8198 -0.7392 -0.4025 2763TIP3 H269799 2.520 1.592 10.749 1.4154 -1.6701 0.9281 2764TIP3 OH269800 9.222 11.068 1.269 -0.0667 -0.1667 -0.7271 2764TIP3 H169801 9.170 11.131 1.218 0.5588 0.0194 -1.1426 2764TIP3 H269802 9.302 11.056 1.218 0.8981 0.5679 0.5531 2765TIP3 OH269803 4.979 10.754 1.857 -0.3156 -0.1343 0.3257 2765TIP3 H169804 4.924 10.711 1.923 0.0862 -2.2560 -0.6589 2765TIP3 H269805 5.057 10.700 1.852 0.3638 0.9121 -0.7534 2766TIP3 OH269806 5.874 7.536 0.714 -0.8392 0.0845 0.0464 2766TIP3 H169807 5.904 7.556 0.802 1.9024 0.1134 -0.8070 2766TIP3 H269808 5.780 7.554 0.716 -0.6824 1.0222 2.6631 2767TIP3 OH269809 2.881 10.712 3.120 0.0274 -0.2275 -0.2852 2767TIP3 H169810 2.919 10.724 3.206 -2.2036 1.5879 0.5584 2767TIP3 H269811 2.899 10.794 3.073 1.1489 -1.1577 -1.5669 2768TIP3 OH269812 10.129 9.136 8.586 0.4613 0.3622 -0.0368 2768TIP3 H169813 10.145 9.230 8.574 -0.3280 0.2868 -2.0114 2768TIP3 H269814 10.210 9.094 8.556 0.8521 0.3966 0.9420 2769TIP3 OH269815 1.438 4.572 1.076 -0.0126 0.4211 0.0221 2769TIP3 H169816 1.420 4.581 1.169 0.1738 -0.4842 0.1535 2769TIP3 H269817 1.364 4.613 1.032 -0.4343 0.2451 0.5691 2770TIP3 OH269818 4.570 4.154 0.096 -0.5554 -0.3891 -0.0998 2770TIP3 H169819 4.565 4.243 0.130 -1.6186 -0.8333 0.9827 2770TIP3 H269820 4.521 4.101 0.159 1.3900 -2.0039 0.1656 2771TIP3 OH269821 7.398 11.612 10.046 0.1557 -0.1973 -0.0849 2771TIP3 H169822 7.386 11.695 10.092 0.4339 -0.7830 1.0785 2771TIP3 H269823 7.492 11.594 10.052 -0.1082 -1.3909 1.1527 2772TIP3 OH269824 10.377 7.200 10.011 0.3140 0.6088 0.0282 2772TIP3 H169825 10.290 7.161 10.023 0.2404 0.9495 0.6372 2772TIP3 H269826 10.382 7.218 9.917 -0.0468 0.0612 -0.1025 2773TIP3 OH269827 6.353 6.216 10.320 -0.1236 -0.6080 -0.1082 2773TIP3 H169828 6.447 6.221 10.333 -0.3866 -1.3727 3.1281 2773TIP3 H269829 6.322 6.306 10.331 0.2325 -0.2376 -1.8805 2774TIP3 OH269830 7.484 8.462 10.138 0.7870 -0.1281 0.4107 2774TIP3 H169831 7.534 8.477 10.219 0.4473 0.2006 0.5606 2774TIP3 H269832 7.547 8.477 10.068 1.9781 -3.3860 0.6025 2775TIP3 OH269833 3.802 10.569 10.869 -0.4618 0.1608 0.1577 2775TIP3 H169834 3.896 10.554 10.868 -0.1794 1.4959 1.9086 2775TIP3 H269835 3.769 10.523 10.792 1.8201 1.0216 -1.4089 2776TIP3 OH269836 3.298 2.792 2.843 -0.0658 -0.2739 -0.2915 2776TIP3 H169837 3.332 2.865 2.895 -1.7649 0.4900 -0.1665 2776TIP3 H269838 3.258 2.833 2.767 -3.5085 -0.6882 1.0944 2777TIP3 OH269839 10.054 5.707 8.065 -0.2426 0.1849 0.6048 2777TIP3 H169840 10.042 5.798 8.036 -0.2465 -0.2100 -0.6965 2777TIP3 H269841 10.090 5.715 8.153 -1.5240 1.4318 1.0517 2778TIP3 OH269842 0.362 0.271 2.436 -0.0720 -0.5447 -0.0940 2778TIP3 H169843 0.339 0.194 2.488 -0.7122 0.6805 1.5188 2778TIP3 H269844 0.279 0.319 2.428 0.1907 -0.2905 -1.5916 2779TIP3 OH269845 1.696 8.417 0.097 0.3436 0.4397 0.0457 2779TIP3 H169846 1.650 8.440 0.016 -1.0820 0.7189 0.8808 2779TIP3 H269847 1.766 8.358 0.070 -1.1895 -0.9087 -1.2142 2780TIP3 OH269848 0.148 0.297 9.929 -0.4270 -0.9339 -0.2169 2780TIP3 H169849 0.169 0.280 10.021 -1.7289 1.3087 0.5855 2780TIP3 H269850 0.233 0.297 9.885 0.5055 0.3210 1.4531 2781TIP3 OH269851 1.756 7.276 7.604 -0.4654 -0.1864 -0.0850 2781TIP3 H169852 1.671 7.262 7.564 -0.6549 -1.3889 0.6748 2781TIP3 H269853 1.790 7.187 7.620 0.4352 0.2626 0.6374 2782TIP3 OH269854 11.302 9.401 10.534 -0.5056 0.2592 0.7372 2782TIP3 H169855 11.282 9.373 10.445 -1.2718 0.6971 0.7695 2782TIP3 H269856 11.397 9.387 10.542 -0.6909 -1.3470 0.4148 2783TIP3 OH269857 6.452 7.770 9.335 0.6762 0.1691 -0.6226 2783TIP3 H169858 6.422 7.839 9.394 0.4714 -0.1749 -0.3212 2783TIP3 H269859 6.536 7.801 9.302 1.0454 0.1276 0.2576 2784TIP3 OH269860 8.795 5.802 0.668 0.3169 -0.7545 1.1057 2784TIP3 H169861 8.734 5.730 0.686 -1.0247 -0.4671 -1.7347 2784TIP3 H269862 8.739 5.877 0.648 1.5252 -0.4382 -1.4690 2785TIP3 OH269863 7.823 1.069 9.228 0.0969 -0.3793 0.4325 2785TIP3 H169864 7.845 1.159 9.206 0.2055 -0.1662 1.3858 2785TIP3 H269865 7.887 1.016 9.179 1.8816 0.1806 2.0459 2786TIP3 OH269866 0.031 2.482 8.220 -0.5219 0.0493 0.1311 2786TIP3 H169867 12.163 2.430 8.147 0.8505 0.0612 -0.5952 2786TIP3 H269868 0.090 2.422 8.265 -1.3654 0.0470 1.2504 2787TIP3 OH269869 7.957 3.742 3.551 -0.1462 -0.6620 0.5001 2787TIP3 H169870 7.994 3.769 3.466 2.1987 0.4771 1.7639 2787TIP3 H269871 7.894 3.811 3.572 -0.7177 -0.9315 -0.2828 2788TIP3 OH269872 0.741 11.786 2.470 0.3811 -0.3246 0.1507 2788TIP3 H169873 0.730 11.880 2.455 0.3684 -0.1126 1.3597 2788TIP3 H269874 0.831 11.768 2.440 -0.1547 -0.2826 -1.5930 2789TIP3 OH269875 0.888 2.130 9.722 -0.3711 0.1261 -0.2247 2789TIP3 H169876 0.969 2.179 9.738 -0.3777 0.5456 -1.3247 2789TIP3 H269877 0.876 2.136 9.627 -2.4844 1.3589 0.0685 2790TIP3 OH269878 8.206 4.401 10.116 -0.6973 0.0572 0.3984 2790TIP3 H169879 8.280 4.348 10.145 -1.1939 -2.0871 -1.8290 2790TIP3 H269880 8.129 4.356 10.151 -1.1523 -1.1374 -1.8879 2791TIP3 OH269881 7.707 2.045 0.937 -0.1233 0.0375 0.6517 2791TIP3 H169882 7.632 2.020 0.883 0.8608 -2.0551 0.1264 2791TIP3 H269883 7.743 2.122 0.895 -0.8877 -0.0481 -0.1793 2792TIP3 OH269884 1.966 11.524 6.756 -0.2966 -0.2553 -0.7754 2792TIP3 H169885 1.997 11.464 6.689 -0.9359 -0.6038 -0.7603 2792TIP3 H269886 1.946 11.605 6.708 0.5365 -0.0512 -0.7979 2793TIP3 OH269887 4.895 4.314 2.463 0.0719 -0.1900 0.0526 2793TIP3 H169888 4.907 4.358 2.547 1.8605 -2.3760 1.0379 2793TIP3 H269889 4.802 4.325 2.444 -0.0939 1.5480 1.6133 2794TIP3 OH269890 8.071 4.161 1.902 -0.0162 0.1641 -0.0627 2794TIP3 H169891 7.990 4.119 1.876 0.1990 0.1944 -0.8181 2794TIP3 H269892 8.078 4.238 1.845 1.0989 -0.4570 -0.8203 2795TIP3 OH269893 6.301 1.568 10.560 0.0422 0.1474 0.0192 2795TIP3 H169894 6.206 1.562 10.545 0.0572 -0.8563 0.2510 2795TIP3 H269895 6.312 1.545 10.653 0.5947 -0.6050 -0.2293 2796TIP3 OH269896 9.543 4.300 10.643 -0.2356 0.4611 0.2850 2796TIP3 H169897 9.520 4.366 10.577 0.8882 0.8986 0.3164 2796TIP3 H269898 9.636 4.284 10.631 -0.2733 -0.3723 0.9619 2797TIP3 OH269899 0.407 10.966 1.596 0.3173 -0.5199 0.4343 2797TIP3 H169900 0.360 10.914 1.532 1.2548 -0.1035 -0.6306 2797TIP3 H269901 0.471 11.016 1.545 1.1039 -0.1781 1.6899 2798TIP3 OH269902 3.829 10.289 9.725 -0.3724 -0.1254 0.6660 2798TIP3 H169903 3.881 10.368 9.714 -1.5246 0.4601 -0.9576 2798TIP3 H269904 3.868 10.244 9.800 1.5496 0.9724 0.3721 2799TIP3 OH269905 10.454 9.736 8.269 0.8626 0.5201 -0.0166 2799TIP3 H169906 10.535 9.783 8.288 -0.2570 1.4783 2.8556 2799TIP3 H269907 10.453 9.664 8.332 -0.3817 0.3331 -0.2283 2800TIP3 OH269908 10.711 8.484 9.791 -0.1802 -0.1065 0.1361 2800TIP3 H169909 10.729 8.509 9.700 -0.0833 -2.1281 -0.4307 2800TIP3 H269910 10.670 8.562 9.829 -0.1906 0.7916 -1.6108 2801TIP3 OH269911 4.893 8.500 10.427 0.3361 -0.3169 -0.0510 2801TIP3 H169912 4.945 8.580 10.439 -0.1174 0.0132 -0.2567 2801TIP3 H269913 4.817 8.529 10.377 -0.6415 -0.5539 1.2429 2802TIP3 OH269914 0.248 5.181 2.888 -0.1999 0.6392 0.1052 2802TIP3 H169915 0.180 5.246 2.871 -1.0348 0.2528 1.7852 2802TIP3 H269916 0.251 5.173 2.983 3.0198 1.4651 0.1939 2803TIP3 OH269917 3.825 4.339 3.715 0.2787 -0.5289 -0.5390 2803TIP3 H169918 3.852 4.271 3.778 -1.1263 -0.1233 0.5685 2803TIP3 H269919 3.787 4.408 3.770 -1.4811 -0.3895 -1.8691 2804TIP3 OH269920 9.487 4.445 1.163 -0.4152 -0.2771 0.1488 2804TIP3 H169921 9.556 4.463 1.098 -1.0278 -0.3692 -0.5340 2804TIP3 H269922 9.471 4.530 1.204 -0.0188 -0.2185 0.1906 2805TIP3 OH269923 3.390 2.974 10.946 0.0347 0.5682 0.1125 2805TIP3 H169924 3.445 3.012 10.877 0.7082 -0.5580 -0.0014 2805TIP3 H269925 3.336 2.909 10.902 0.2668 0.0393 0.5846 2806TIP3 OH269926 0.007 1.978 0.980 0.1747 0.5678 -0.0101 2806TIP3 H169927 0.004 2.057 1.035 -1.9793 1.3400 -1.1377 2806TIP3 H269928 12.109 1.993 0.913 -1.2053 -2.7284 0.4489 2807TIP3 OH269929 8.196 1.330 2.392 -1.0494 -0.7228 0.4085 2807TIP3 H169930 8.212 1.239 2.416 -0.9537 -0.4900 1.2727 2807TIP3 H269931 8.153 1.326 2.306 -0.9716 -1.5724 0.4081 2808TIP3 OH269932 2.893 3.849 9.332 -0.1747 0.2741 0.4844 2808TIP3 H169933 2.834 3.887 9.266 -0.3709 0.8949 1.0058 2808TIP3 H269934 2.935 3.925 9.372 0.9104 -0.1587 0.1948 2809TIP3 OH269935 0.259 2.583 8.105 -0.0180 -0.1423 -0.2677 2809TIP3 H169936 0.176 2.540 8.128 0.7707 -1.9034 -0.5655 2809TIP3 H269937 0.294 2.531 8.033 2.1730 -0.4957 0.9695 2810TIP3 OH269938 5.175 9.575 0.785 -0.1467 -0.1607 -0.0994 2810TIP3 H169939 5.167 9.482 0.807 -2.1731 0.0475 0.2218 2810TIP3 H269940 5.257 9.581 0.736 -1.1415 -2.5910 -2.3380 2811TIP3 OH269941 8.641 6.362 2.318 0.4319 0.3721 0.4930 2811TIP3 H169942 8.586 6.414 2.259 -0.4471 0.1054 1.0582 2811TIP3 H269943 8.616 6.272 2.300 1.5084 0.1729 -0.0440 2812TIP3 OH269944 7.175 1.912 2.151 0.2752 0.3914 0.1120 2812TIP3 H169945 7.210 1.866 2.227 1.3291 1.8823 0.5640 2812TIP3 H269946 7.130 1.988 2.187 -0.8794 0.1122 -0.6669 2813TIP3 OH269947 7.383 3.264 8.812 -0.0343 0.2383 -0.2366 2813TIP3 H169948 7.452 3.258 8.878 0.8204 0.6960 -1.0639 2813TIP3 H269949 7.412 3.207 8.741 -0.4769 0.4826 -0.6172 2814TIP3 OH269950 2.835 1.615 8.304 -0.2532 0.2139 -0.1165 2814TIP3 H169951 2.911 1.673 8.309 0.1758 -0.4164 0.9546 2814TIP3 H269952 2.809 1.618 8.212 1.5790 -0.2198 -0.6936 2815TIP3 OH269953 5.970 0.060 9.857 -0.4426 -0.0952 0.3358 2815TIP3 H169954 6.065 0.064 9.870 -0.6401 0.2916 1.8642 2815TIP3 H269955 5.959 0.017 9.772 1.1391 1.3623 -0.6743 2816TIP3 OH269956 9.161 9.016 0.111 -0.1512 0.4363 0.1947 2816TIP3 H169957 9.154 8.942 0.051 -1.8190 0.0113 0.8763 2816TIP3 H269958 9.202 8.980 0.190 1.1429 0.7810 -0.2925 2817TIP3 OH269959 1.267 7.286 1.509 -0.0873 0.0277 -0.1150 2817TIP3 H169960 1.277 7.376 1.540 0.5884 0.4844 -1.5646 2817TIP3 H269961 1.215 7.294 1.429 2.3131 -0.4785 -1.8592 2818TIP3 OH269962 3.727 4.794 2.497 0.3473 -0.1626 0.3769 2818TIP3 H169963 3.674 4.833 2.428 -0.4129 -1.6713 0.0516 2818TIP3 H269964 3.664 4.774 2.567 1.0678 1.1367 1.4413 2819TIP3 OH269965 1.673 9.269 9.871 0.2070 -0.3197 0.4378 2819TIP3 H169966 1.638 9.240 9.955 0.1297 2.4967 1.4755 2819TIP3 H269967 1.761 9.301 9.891 -1.0667 3.8141 0.3811 2820TIP3 OH269968 6.195 10.761 1.612 0.0044 0.1176 0.0833 2820TIP3 H169969 6.286 10.753 1.584 0.2026 1.8968 0.1011 2820TIP3 H269970 6.193 10.840 1.666 -1.3607 -0.4657 0.9448 2821TIP3 OH269971 5.289 10.025 0.990 1.1567 0.0532 -0.1416 2821TIP3 H169972 5.278 10.042 0.897 2.6723 -1.4796 -0.6408 2821TIP3 H269973 5.200 10.034 1.026 0.6203 1.0746 -1.6327 2822TIP3 OH269974 2.994 2.834 9.242 -0.5444 -0.6067 -0.1296 2822TIP3 H169975 2.998 2.909 9.302 -0.7993 0.7644 -1.7423 2822TIP3 H269976 3.078 2.789 9.256 -0.6592 -0.4226 1.3380 2823TIP3 OH269977 1.151 7.662 10.294 0.7956 -0.6188 0.0704 2823TIP3 H169978 1.090 7.735 10.307 -1.1026 -1.9871 -0.5719 2823TIP3 H269979 1.220 7.676 10.358 -0.3509 0.8640 1.0518 2824TIP3 OH269980 1.089 7.282 8.385 0.0251 -0.0175 -0.0108 2824TIP3 H169981 1.051 7.288 8.298 2.4787 0.2673 -1.1373 2824TIP3 H269982 1.140 7.201 8.384 -0.2067 -0.2023 1.2942 2825TIP3 OH269983 8.102 7.331 0.319 0.2377 0.6568 -0.0464 2825TIP3 H169984 8.139 7.354 0.405 1.6562 0.1039 -0.4977 2825TIP3 H269985 8.041 7.403 0.301 -0.4887 0.5232 1.6497 2826TIP3 OH269986 1.548 5.123 2.828 -0.8534 -0.4183 -1.0816 2826TIP3 H169987 1.599 5.162 2.757 3.5361 -3.5743 -0.1320 2826TIP3 H269988 1.555 5.187 2.899 1.9546 -0.6353 -1.0457 2827TIP3 OH269989 10.204 1.025 8.793 -0.8130 -0.1650 0.2670 2827TIP3 H169990 10.231 0.952 8.849 -1.9744 0.0621 1.1525 2827TIP3 H269991 10.216 1.103 8.847 1.5098 0.4694 -1.0603 2828TIP3 OH269992 6.286 5.128 2.995 -0.8469 0.1729 0.5491 2828TIP3 H169993 6.273 5.210 3.042 -1.0641 -0.0276 0.8414 2828TIP3 H269994 6.380 5.128 2.973 -1.2244 1.4338 -1.2421 2829TIP3 OH269995 6.139 12.132 3.362 0.5453 0.1948 -0.4162 2829TIP3 H169996 6.124 12.119 3.269 -0.5897 -2.4075 0.0323 2829TIP3 H269997 6.064 0.015 3.392 -1.1521 -2.2199 -0.3365 2830TIP3 OH269998 9.792 7.248 9.498 0.6164 0.3165 1.1452 2830TIP3 H169999 9.757 7.237 9.587 -1.8837 1.0151 0.3166 2830TIP3 H270000 9.762 7.334 9.471 1.1381 0.0132 -0.4811 2831TIP3 OH270001 7.079 4.427 10.319 -0.2584 0.8308 0.4892 2831TIP3 H170002 7.085 4.486 10.395 -2.5479 2.5219 -0.5168 2831TIP3 H270003 7.004 4.371 10.338 -0.6504 1.0544 -0.3465 2832TIP3 OH270004 6.331 3.205 0.625 -0.3070 0.0543 -0.1335 2832TIP3 H170005 6.419 3.221 0.657 -0.0809 2.3219 -1.6376 2832TIP3 H270006 6.310 3.283 0.573 -2.1937 -1.5702 -1.9730 2833TIP3 OH270007 4.000 7.737 0.129 -0.4970 0.1796 -0.0476 2833TIP3 H170008 4.052 7.664 0.095 -1.1522 0.9101 -2.8291 2833TIP3 H270009 3.960 7.776 0.052 -1.8865 2.1899 1.5916 2834TIP3 OH270010 4.664 3.730 0.714 -0.2893 0.4639 -0.0155 2834TIP3 H170011 4.631 3.787 0.784 -2.0985 -0.5356 -0.0003 2834TIP3 H270012 4.682 3.647 0.758 -0.2819 0.2027 -0.5120 2835TIP3 OH270013 10.798 11.342 7.991 -0.2991 0.6955 0.3536 2835TIP3 H170014 10.703 11.358 7.994 -0.4665 -0.2635 2.9999 2835TIP3 H270015 10.815 11.287 8.068 2.5702 1.6601 0.5076 2836TIP3 OH270016 11.210 3.023 9.801 0.5794 0.5839 -0.1608 2836TIP3 H170017 11.164 3.046 9.882 1.9533 2.3022 0.1842 2836TIP3 H270018 11.294 3.068 9.807 2.0936 -1.8829 -1.0778 2837TIP3 OH270019 9.266 5.344 9.028 -0.0936 0.5033 -0.2352 2837TIP3 H170020 9.256 5.335 9.123 0.3834 2.2288 0.0259 2837TIP3 H270021 9.358 5.369 9.016 0.0183 -0.3145 -1.2209 2838TIP3 OH270022 5.090 1.961 0.476 -0.6584 0.4902 0.0330 2838TIP3 H170023 5.054 1.974 0.564 -1.5190 -0.5819 -0.1423 2838TIP3 H270024 5.108 2.050 0.444 -1.1805 0.9387 0.9405 2839TIP3 OH270025 11.298 9.165 6.326 -0.0846 -0.2358 -0.1338 2839TIP3 H170026 11.359 9.225 6.369 0.6576 -3.5838 4.1542 2839TIP3 H270027 11.354 9.104 6.277 -0.4315 -0.3371 -0.4102 2840TIP3 OH270028 9.180 5.205 10.521 -0.0987 0.7191 0.6429 2840TIP3 H170029 9.160 5.164 10.606 -0.6225 0.5752 0.4496 2840TIP3 H270030 9.148 5.295 10.530 -0.0050 0.7512 0.6558 2841TIP3 OH270031 12.110 9.299 0.565 0.2362 0.1923 0.0495 2841TIP3 H170032 12.085 9.345 0.485 0.0572 1.4271 0.8033 2841TIP3 H270033 12.051 9.223 0.568 -0.4915 0.7226 -0.4442 2842TIP3 OH270034 5.271 12.005 10.696 -0.1114 -0.3375 -0.0621 2842TIP3 H170035 5.294 12.001 10.603 -0.3743 0.7693 -0.1843 2842TIP3 H270036 5.310 12.086 10.727 1.1053 -1.3321 1.1332 2843TIP3 OH270037 2.755 0.809 8.227 0.0669 -0.1002 -0.3469 2843TIP3 H170038 2.807 0.824 8.148 -1.1618 1.2798 -0.9445 2843TIP3 H270039 2.787 0.874 8.290 -0.3552 0.1961 -0.4323 2844TIP3 OH270040 0.623 4.327 10.323 0.3332 0.6962 0.2035 2844TIP3 H170041 0.668 4.410 10.341 2.3091 -0.2103 -0.3189 2844TIP3 H270042 0.691 4.261 10.331 -1.3977 -1.0241 1.5774 2845TIP3 OH270043 1.952 1.918 3.285 -0.9788 -0.2829 -0.0009 2845TIP3 H170044 1.863 1.947 3.263 -1.7213 -1.0539 1.7424 2845TIP3 H270045 1.947 1.895 3.378 1.1389 -0.0784 0.2134 2846TIP3 OH270046 8.258 2.786 8.717 -0.1046 0.2080 -0.1461 2846TIP3 H170047 8.230 2.712 8.663 2.9395 -0.9361 -0.3087 2846TIP3 H270048 8.195 2.787 8.790 -1.5406 -1.0939 -1.2928 2847TIP3 OH270049 5.292 3.189 3.208 -0.5697 -0.2801 0.0233 2847TIP3 H170050 5.223 3.248 3.238 0.6314 1.0221 0.3671 2847TIP3 H270051 5.345 3.242 3.149 -1.3810 -2.0450 -2.4862 2848TIP3 OH270052 12.161 3.835 6.787 0.1749 -0.2634 0.3199 2848TIP3 H170053 12.085 3.850 6.843 1.6454 0.7820 2.0942 2848TIP3 H270054 0.051 3.909 6.803 1.6883 -1.1334 -0.8420 2849TIP3 OH270055 8.002 2.972 2.341 0.1476 0.2793 0.1028 2849TIP3 H170056 8.027 2.885 2.372 -2.0797 -1.3816 -2.2891 2849TIP3 H270057 8.069 2.995 2.276 0.7454 0.3682 0.7448 2850TIP3 OH270058 11.572 9.302 7.530 -0.6679 -0.3199 -0.3872 2850TIP3 H170059 11.558 9.396 7.522 -0.2559 -0.1432 0.7652 2850TIP3 H270060 11.636 9.281 7.462 -2.5054 -0.2144 -2.2208 2851TIP3 OH270061 6.527 3.592 3.041 0.5122 0.0367 0.4489 2851TIP3 H170062 6.490 3.584 2.952 3.4855 0.8109 -0.9629 2851TIP3 H270063 6.501 3.680 3.070 1.5140 0.7257 -0.6760 2852TIP3 OH270064 3.177 9.030 10.429 0.2145 0.2587 -0.4106 2852TIP3 H170065 3.225 9.026 10.512 -1.1554 1.1159 0.4526 2852TIP3 H270066 3.142 8.942 10.417 -0.1747 0.3163 0.2834 2853TIP3 OH270067 8.864 0.878 4.142 0.6797 -0.1870 -0.2352 2853TIP3 H170068 8.818 0.939 4.199 2.2826 -0.3084 1.2653 2853TIP3 H270069 8.942 0.926 4.112 -0.1943 -0.0552 -2.5436 2854TIP3 OH270070 2.252 0.111 9.620 -0.2182 -0.3879 -0.6432 2854TIP3 H170071 2.290 0.198 9.610 0.7676 -1.0228 -3.5057 2854TIP3 H270072 2.158 0.125 9.608 0.0202 0.2385 -2.1237 2855TIP3 OH270073 10.682 11.141 0.375 0.0673 0.2873 -0.6649 2855TIP3 H170074 10.643 11.066 0.331 0.3786 1.0468 -2.3153 2855TIP3 H270075 10.615 11.209 0.371 0.1377 0.3972 -0.0388 2856TIP3 OH270076 2.765 8.220 3.061 0.2239 -0.1489 -0.0150 2856TIP3 H170077 2.777 8.278 3.136 -0.8949 1.3753 -0.9600 2856TIP3 H270078 2.693 8.259 3.011 0.0906 -1.8191 -1.2240 2857TIP3 OH270079 2.432 0.886 9.651 -0.2039 -0.4775 1.2612 2857TIP3 H170080 2.393 0.958 9.601 0.5020 0.8502 2.5554 2857TIP3 H270081 2.412 0.808 9.599 0.4486 0.8034 -1.0511 2858TIP3 OH270082 4.117 3.171 0.370 -0.5003 0.1834 0.1079 2858TIP3 H170083 4.203 3.152 0.408 0.0997 -3.0956 -2.3800 2858TIP3 H270084 4.058 3.107 0.409 -0.9589 0.0099 -0.8276 2859TIP3 OH270085 8.273 2.613 1.027 0.6815 -0.0850 -0.0127 2859TIP3 H170086 8.283 2.703 1.060 0.6720 0.1050 -0.5208 2859TIP3 H270087 8.285 2.558 1.104 -1.5008 0.4351 0.8018 2860TIP3 OH270088 8.631 7.390 7.650 -0.4493 0.2787 -0.0426 2860TIP3 H170089 8.692 7.460 7.625 -1.2725 0.8610 -0.4955 2860TIP3 H270090 8.567 7.433 7.707 0.3350 -0.6335 1.5637 2861TIP3 OH270091 11.336 1.028 1.988 0.1027 -0.1284 0.0407 2861TIP3 H170092 11.310 1.074 2.068 1.7132 2.0193 -0.5736 2861TIP3 H270093 11.356 1.097 1.925 0.2693 -1.7291 -1.7924 2862TIP3 OH270094 3.684 12.130 2.170 -0.4545 -0.4621 -0.3054 2862TIP3 H170095 3.765 12.080 2.159 -1.7912 -2.4142 -2.1448 2862TIP3 H270096 3.650 12.141 2.081 -1.0578 2.4500 0.1847 2863TIP3 OH270097 4.710 4.378 9.939 -0.6891 0.0862 0.2624 2863TIP3 H170098 4.659 4.404 10.016 0.3282 0.4099 0.8413 2863TIP3 H270099 4.766 4.453 9.921 1.8175 -1.3748 1.5283 2864TIP3 OH270100 1.487 5.884 9.720 0.1151 0.3686 -0.3175 2864TIP3 H170101 1.451 5.795 9.728 -0.8910 0.8106 0.3036 2864TIP3 H270102 1.410 5.941 9.728 0.9867 1.3754 1.4194 2865TIP3 OH270103 2.415 4.250 10.967 0.0869 0.3079 0.3432 2865TIP3 H170104 2.356 4.183 10.931 0.6154 -1.2111 2.1646 2865TIP3 H270105 2.489 4.252 10.906 0.6951 -1.7714 0.9406 2866TIP3 OH270106 7.727 8.066 9.674 0.0246 0.4247 -0.4928 2866TIP3 H170107 7.717 8.150 9.630 -0.1614 1.1632 0.9081 2866TIP3 H270108 7.696 8.081 9.763 1.0344 -0.8167 0.1132 2867TIP3 OH270109 11.604 4.772 1.749 0.0604 -0.4147 0.3431 2867TIP3 H170110 11.672 4.732 1.804 -1.5111 -1.4828 1.6170 2867TIP3 H270111 11.535 4.705 1.744 -2.5064 1.8237 2.1609 2868TIP3 OH270112 2.684 8.289 9.306 0.2662 -0.0524 -0.6423 2868TIP3 H170113 2.652 8.370 9.347 2.1871 0.1943 0.4673 2868TIP3 H270114 2.744 8.319 9.238 0.3499 -0.5485 -0.7908 2869TIP3 OH270115 0.216 6.606 0.970 -0.7407 0.1024 -0.0018 2869TIP3 H170116 0.131 6.563 0.962 -2.3709 2.5301 2.5060 2869TIP3 H270117 0.225 6.655 0.889 -0.5920 -1.8867 -1.2630 2870TIP3 OH270118 5.047 12.092 7.950 -0.0911 0.1630 0.2453 2870TIP3 H170119 5.123 12.148 7.965 -0.1263 0.0495 0.8430 2870TIP3 H270120 5.025 12.106 7.857 -0.0381 1.0673 0.3602 2871TIP3 OH270121 0.638 10.693 2.646 0.1248 0.1946 -0.5022 2871TIP3 H170122 0.598 10.775 2.616 -2.1036 -0.7980 -0.4733 2871TIP3 H270123 0.705 10.674 2.581 -0.3202 1.3105 -1.3263 2872TIP3 OH270124 7.086 5.228 0.091 0.2056 -0.3497 -0.0583 2872TIP3 H170125 7.056 5.141 0.117 -1.5211 0.1845 -0.1876 2872TIP3 H270126 7.055 5.286 0.160 1.7680 0.1415 0.2820 2873TIP3 OH270127 9.228 10.711 1.025 -0.4129 -0.7823 -0.4554 2873TIP3 H170128 9.323 10.702 1.020 -0.2615 -0.2542 0.8862 2873TIP3 H270129 9.214 10.805 1.035 -0.9826 -0.9718 0.6878 2874TIP3 OH270130 2.121 3.584 1.506 0.2680 -0.3343 -0.1369 2874TIP3 H170131 2.188 3.520 1.532 -0.1295 -1.5919 -2.0732 2874TIP3 H270132 2.049 3.570 1.568 1.6324 0.9290 1.8734 2875TIP3 OH270133 8.096 3.062 9.754 -0.3401 -0.2860 -0.4130 2875TIP3 H170134 8.043 3.097 9.826 -0.3753 -1.6669 0.2761 2875TIP3 H270135 8.073 2.969 9.751 1.9413 -0.9126 -0.1543 2876TIP3 OH270136 11.485 6.927 10.745 0.2176 -0.5879 0.2509 2876TIP3 H170137 11.472 6.952 10.836 -0.0426 -1.7154 0.5378 2876TIP3 H270138 11.563 6.871 10.746 1.2911 0.8171 -0.4984 2877TIP3 OH270139 7.504 2.574 8.156 -0.0208 -0.7502 0.3673 2877TIP3 H170140 7.429 2.537 8.110 -0.9837 1.0160 0.4433 2877TIP3 H270141 7.508 2.665 8.126 0.6689 -0.1684 2.1308 2878TIP3 OH270142 5.536 7.770 8.457 0.1174 0.5035 0.0224 2878TIP3 H170143 5.548 7.718 8.377 -0.7378 -0.0457 0.2319 2878TIP3 H270144 5.574 7.717 8.526 1.2942 1.1964 -0.0696 2879TIP3 OH270145 4.103 0.939 10.758 0.2281 0.4348 -0.5584 2879TIP3 H170146 4.185 0.985 10.772 0.4340 0.4478 -1.7261 2879TIP3 H270147 4.106 0.911 10.667 -0.9761 0.2641 -0.5660 2880TIP3 OH270148 4.698 7.422 9.095 -0.4399 -0.1078 -0.1217 2880TIP3 H170149 4.761 7.363 9.137 -0.1193 0.3736 0.0838 2880TIP3 H270150 4.734 7.437 9.008 -1.0090 -0.9603 -0.5110 2881TIP3 OH270151 6.946 5.484 1.122 -0.1882 0.3197 0.7051 2881TIP3 H170152 6.869 5.456 1.072 0.0563 0.1415 0.4227 2881TIP3 H270153 6.911 5.543 1.189 -0.1164 4.7037 -2.6361 2882TIP3 OH270154 7.352 6.017 8.503 -0.3339 0.0095 -0.0098 2882TIP3 H170155 7.404 6.032 8.425 0.3023 -0.4495 0.3066 2882TIP3 H270156 7.397 5.944 8.547 -0.5328 0.4258 0.9006 2883TIP3 OH270157 2.595 6.064 10.579 -0.7284 -0.6624 0.6051 2883TIP3 H170158 2.557 5.982 10.547 -0.4690 -0.5480 -0.0051 2883TIP3 H270159 2.670 6.080 10.522 -0.6501 -0.1077 0.8557 2884TIP3 OH270160 7.747 7.855 9.163 0.0254 0.1989 0.2933 2884TIP3 H170161 7.657 7.866 9.133 -0.5567 0.7067 2.1132 2884TIP3 H270162 7.778 7.943 9.183 0.2289 -0.1281 1.5311 2885TIP3 OH270163 11.737 9.996 10.787 -0.3288 0.0834 -0.4141 2885TIP3 H170164 11.827 9.997 10.821 -0.7040 1.0897 0.6143 2885TIP3 H270165 11.684 9.961 10.858 -0.6902 -1.2559 -1.2914 2886TIP3 OH270166 8.471 6.568 1.254 0.2561 -0.1022 -0.1790 2886TIP3 H170167 8.435 6.657 1.251 0.0476 -0.0611 2.2442 2886TIP3 H270168 8.515 6.557 1.169 -0.2250 2.0747 -0.7590 2887TIP3 OH270169 10.920 4.312 1.113 -0.0670 0.3716 -0.3857 2887TIP3 H170170 10.982 4.326 1.041 0.2595 -0.5898 -0.3052 2887TIP3 H270171 10.855 4.252 1.076 -1.2817 1.7909 -0.6470 2888TIP3 OH270172 7.510 8.442 2.139 -0.4477 -0.1615 -0.9661 2888TIP3 H170173 7.546 8.374 2.195 -0.3228 -0.4050 -1.3432 2888TIP3 H270174 7.418 8.418 2.127 -0.6781 0.3108 -0.2318 2889TIP3 OH270175 0.728 9.866 0.119 0.3365 0.2696 -0.6149 2889TIP3 H170176 0.697 9.951 0.089 -1.2804 -0.2131 -0.3977 2889TIP3 H270177 0.767 9.884 0.205 -0.4881 0.7105 -0.3239 2890TIP3 OH270178 5.889 10.183 0.965 -0.4116 0.4122 0.7248 2890TIP3 H170179 5.847 10.269 0.956 -0.1798 0.4113 -0.7029 2890TIP3 H270180 5.980 10.198 0.939 -0.6529 -0.4836 -0.7588 2891TIP3 OH270181 10.839 7.269 3.829 0.1733 -0.0608 -0.2019 2891TIP3 H170182 10.757 7.242 3.869 0.4586 1.8302 1.8523 2891TIP3 H270183 10.905 7.211 3.867 0.1125 0.0238 0.0280 2892TIP3 OH270184 3.947 2.554 0.743 0.1062 0.1129 0.3231 2892TIP3 H170185 3.934 2.494 0.817 -0.7992 0.0809 0.1544 2892TIP3 H270186 3.961 2.640 0.784 -1.1772 0.2452 0.5561 2893TIP3 OH270187 6.467 2.017 2.963 0.1859 0.3992 -0.3268 2893TIP3 H170188 6.377 2.002 2.993 0.7918 -1.1885 0.8553 2893TIP3 H270189 6.515 2.038 3.044 1.0258 0.4909 -0.8422 2894TIP3 OH270190 10.822 6.673 9.737 0.3031 -0.8078 -1.0562 2894TIP3 H170191 10.906 6.670 9.691 1.3736 1.3764 0.6062 2894TIP3 H270192 10.821 6.593 9.790 1.0508 -1.1235 -1.5066 2895TIP3 OH270193 10.380 5.914 1.744 -0.3013 0.6577 -0.2824 2895TIP3 H170194 10.304 5.968 1.766 -1.5586 -0.6813 -1.1713 2895TIP3 H270195 10.428 5.965 1.678 -0.6594 1.3168 -0.0409 2896TIP3 OH270196 12.013 3.359 2.027 0.2383 0.6400 0.2586 2896TIP3 H170197 11.966 3.319 2.099 -0.5119 2.1055 0.6370 2896TIP3 H270198 12.015 3.453 2.049 -0.8058 1.2760 -2.0163 2897TIP3 OH270199 0.341 3.141 7.451 -0.4617 -0.1547 0.0427 2897TIP3 H170200 0.263 3.093 7.479 -1.0348 0.3866 -0.5752 2897TIP3 H270201 0.379 3.174 7.532 -1.3923 0.3369 0.2960 2898TIP3 OH270202 4.529 3.084 9.434 0.0316 -0.1517 0.3463 2898TIP3 H170203 4.446 3.118 9.468 -0.2109 -0.8924 0.4986 2898TIP3 H270204 4.523 2.990 9.444 0.9772 -0.2033 0.5232 2899TIP3 OH270205 7.436 7.009 10.631 0.0350 -1.1572 0.2170 2899TIP3 H170206 7.355 7.003 10.580 -0.0637 1.5186 -0.1002 2899TIP3 H270207 7.412 6.973 10.717 -1.8142 0.3594 0.4112 2900TIP3 OH270208 2.530 9.702 3.555 0.8092 0.3030 -0.1805 2900TIP3 H170209 2.482 9.742 3.482 2.2696 1.3833 -0.5934 2900TIP3 H270210 2.589 9.639 3.513 -1.5818 -2.5656 0.4697 2901TIP3 OH270211 0.671 0.566 3.202 -0.1748 -0.6143 -0.6907 2901TIP3 H170212 0.641 0.541 3.114 -0.9506 0.5468 -0.7914 2901TIP3 H270213 0.609 0.523 3.261 0.3871 -1.4505 -0.7003 2902TIP3 OH270214 3.991 8.903 10.322 -0.2962 -0.0423 -0.1228 2902TIP3 H170215 3.895 8.908 10.327 -0.3942 -1.0961 -0.6183 2902TIP3 H270216 4.009 8.813 10.293 0.8827 -0.0969 0.7182 2903TIP3 OH270217 7.220 10.046 8.877 0.1369 -0.0697 -0.5856 2903TIP3 H170218 7.226 9.952 8.859 2.1399 -0.2032 0.4993 2903TIP3 H270219 7.240 10.054 8.971 0.4996 1.4561 -0.7647 2904TIP3 OH270220 9.238 2.004 0.300 0.3117 -0.0380 -0.3012 2904TIP3 H170221 9.296 2.010 0.224 1.3215 0.6734 0.4910 2904TIP3 H270222 9.297 2.004 0.376 -0.7121 1.3484 0.5737 2905TIP3 OH270223 4.362 9.862 3.916 -0.5672 -0.3508 -0.1537 2905TIP3 H170224 4.393 9.797 3.853 -2.0674 -0.0617 -1.2523 2905TIP3 H270225 4.289 9.818 3.960 0.0421 -0.3034 0.9198 2906TIP3 OH270226 3.888 0.312 1.428 -0.2006 0.1838 0.0451 2906TIP3 H170227 3.813 0.339 1.482 -0.2258 -2.2251 1.3436 2906TIP3 H270228 3.964 0.353 1.469 -0.5276 0.5822 0.2574 2907TIP3 OH270229 2.591 6.984 1.654 0.5916 0.4557 -0.2995 2907TIP3 H170230 2.680 7.009 1.628 0.7919 0.3411 0.2640 2907TIP3 H270231 2.598 6.965 1.747 -0.0681 0.6423 -0.2094 2908TIP3 OH270232 7.754 8.835 10.986 -0.1988 0.3847 -0.5960 2908TIP3 H170233 7.751 8.756 11.040 -0.3254 0.0448 -1.0962 2908TIP3 H270234 7.816 8.892 11.032 1.2485 -0.6928 -1.1229 2909TIP3 OH270235 0.569 6.978 10.772 0.3448 0.0771 0.0643 2909TIP3 H170236 0.530 7.066 10.766 0.6717 0.3161 1.1359 2909TIP3 H270237 0.525 6.939 10.848 -0.6209 -1.1309 -1.0794 2910TIP3 OH270238 6.768 2.029 10.527 -0.4936 -0.5844 -0.0858 2910TIP3 H170239 6.729 1.942 10.530 -0.5402 -0.5392 1.1939 2910TIP3 H270240 6.853 2.019 10.570 -0.7314 0.1011 0.5810 2911TIP3 OH270241 7.885 7.037 3.307 -0.9639 0.4575 -0.2521 2911TIP3 H170242 7.882 7.068 3.217 0.5643 -0.8370 -0.7915 2911TIP3 H270243 7.975 7.052 3.335 -1.4593 1.0331 1.1662 2912TIP3 OH270244 7.260 7.601 9.214 0.2931 -0.2086 -0.3974 2912TIP3 H170245 7.257 7.581 9.307 -1.4769 -2.0837 -0.7868 2912TIP3 H270246 7.222 7.689 9.207 -1.0713 -0.6990 0.5223 2913TIP3 OH270247 7.924 9.650 1.664 0.3086 -0.5562 0.2793 2913TIP3 H170248 7.989 9.680 1.599 -0.8955 -0.8763 -1.1190 2913TIP3 H270249 7.865 9.725 1.674 2.6839 1.1286 4.2106 2914TIP3 OH270250 9.640 0.647 2.215 -0.2885 0.0407 0.1511 2914TIP3 H170251 9.642 0.610 2.127 -0.8690 -0.2731 0.2714 2914TIP3 H270252 9.715 0.707 2.216 -1.2484 1.3297 -1.1196 2915TIP3 OH270253 6.936 10.292 1.746 -0.5157 0.5604 0.4138 2915TIP3 H170254 6.956 10.218 1.802 -3.0179 0.1096 0.8568 2915TIP3 H270255 6.975 10.269 1.661 1.4607 0.2633 1.3552 2916TIP3 OH270256 0.651 1.320 9.165 0.0095 0.0305 -0.2061 2916TIP3 H170257 0.643 1.282 9.077 2.5359 0.1231 -0.5362 2916TIP3 H270258 0.719 1.269 9.208 -1.3819 -0.2116 1.8722 2917TIP3 OH270259 0.227 3.671 2.696 0.3810 -0.3256 0.2056 2917TIP3 H170260 0.298 3.698 2.754 0.2230 -0.8572 0.6616 2917TIP3 H270261 0.194 3.752 2.657 1.5507 -0.1247 -0.3885 2918TIP3 OH270262 10.772 11.795 10.677 -0.0321 0.3080 0.0505 2918TIP3 H170263 10.787 11.838 10.761 2.4824 0.8395 -0.6012 2918TIP3 H270264 10.693 11.837 10.643 0.0018 1.4337 1.2759 2919TIP3 OH270265 9.171 2.269 7.723 0.6047 -0.1077 -0.4672 2919TIP3 H170266 9.204 2.192 7.769 0.1481 0.4395 0.8186 2919TIP3 H270267 9.213 2.265 7.637 2.8290 -0.2333 0.5647 2920TIP3 OH270268 10.731 4.479 7.569 0.2594 -0.7611 -0.3568 2920TIP3 H170269 10.696 4.391 7.565 0.4733 -0.8111 -1.2227 2920TIP3 H270270 10.769 4.495 7.483 1.5982 -0.3928 0.2692 2921TIP3 OH270271 10.622 10.728 3.322 0.1369 0.4237 -0.3213 2921TIP3 H170272 10.599 10.785 3.395 1.9194 0.6022 0.1621 2921TIP3 H270273 10.568 10.650 3.333 -1.3887 1.4624 -0.2406 2922TIP3 OH270274 10.888 2.037 9.478 0.5201 0.7841 -0.4020 2922TIP3 H170275 10.866 2.031 9.571 -0.5522 4.6258 -0.2484 2922TIP3 H270276 10.977 2.071 9.476 0.4830 0.8584 -0.8032 2923TIP3 OH270277 9.228 3.096 9.465 0.1862 -0.4920 -0.4755 2923TIP3 H170278 9.259 3.019 9.514 -0.8706 -0.1118 0.8494 2923TIP3 H270279 9.271 3.170 9.507 -0.5976 -0.1752 -0.2047 2924TIP3 OH270280 2.419 5.814 1.604 0.6346 -0.2438 -0.0976 2924TIP3 H170281 2.360 5.795 1.532 -1.1469 -1.1310 1.4898 2924TIP3 H270282 2.362 5.821 1.681 2.5489 -0.9832 1.5048 2925TIP3 OH270283 10.307 6.307 9.644 0.4575 0.1781 0.2100 2925TIP3 H170284 10.334 6.362 9.718 -1.1400 1.0748 0.1576 2925TIP3 H270285 10.229 6.262 9.676 -0.7390 1.1901 -1.1724 2926TIP3 OH270286 0.460 8.543 0.778 -0.3142 0.1532 0.0594 2926TIP3 H170287 0.478 8.500 0.695 -0.8180 0.1247 -0.0404 2926TIP3 H270288 0.375 8.586 0.765 -2.3796 -3.0293 1.7486 2927TIP3 OH270289 3.643 1.813 8.386 -0.1035 -0.0611 0.4227 2927TIP3 H170290 3.584 1.767 8.446 1.7023 -0.2015 2.1636 2927TIP3 H270291 3.665 1.895 8.431 1.5454 -0.3129 0.1412 2928TIP3 OH270292 10.129 4.782 10.301 0.3458 -0.3479 0.2929 2928TIP3 H170293 10.157 4.704 10.253 -1.8621 0.5015 -2.6857 2928TIP3 H270294 10.198 4.846 10.286 0.9664 -0.9257 0.6277 2929TIP3 OH270295 3.380 0.865 8.421 0.3496 0.0672 0.1748 2929TIP3 H170296 3.421 0.781 8.400 2.6660 0.8230 1.2892 2929TIP3 H270297 3.324 0.846 8.496 0.0809 -0.6443 -0.1881 2930TIP3 OH270298 3.040 0.164 3.865 0.6007 -0.0388 -0.4028 2930TIP3 H170299 2.963 0.123 3.906 2.3649 -1.5979 1.5364 2930TIP3 H270300 3.052 0.245 3.913 1.0401 -0.5447 0.3676 2931TIP3 OH270301 0.503 8.559 8.735 0.3397 -0.1585 0.2624 2931TIP3 H170302 0.455 8.505 8.798 -1.1547 0.5847 -0.1861 2931TIP3 H270303 0.543 8.628 8.787 -1.0380 0.5573 0.4367 2932TIP3 OH270304 5.680 5.231 2.510 -0.1307 0.1064 0.0670 2932TIP3 H170305 5.773 5.212 2.521 -0.2641 -1.1712 -0.7740 2932TIP3 H270306 5.642 5.216 2.596 0.3217 -0.1552 0.2271 2933TIP3 OH270307 7.870 5.244 7.901 -0.4683 -0.3909 0.5585 2933TIP3 H170308 7.907 5.268 7.816 2.3111 0.1632 1.8191 2933TIP3 H270309 7.826 5.161 7.884 1.0580 -0.9276 -1.2211 2934TIP3 OH270310 4.929 7.615 10.386 -0.2273 -0.5451 0.4802 2934TIP3 H170311 4.953 7.576 10.302 -0.8259 -0.6326 0.3457 2934TIP3 H270312 5.008 7.606 10.440 0.9338 1.5103 -0.7588 2935TIP3 OH270313 5.473 8.808 8.191 -0.6891 -0.0720 -0.6877 2935TIP3 H170314 5.411 8.763 8.249 -1.5881 0.1155 -1.4712 2935TIP3 H270315 5.454 8.901 8.204 -0.2064 0.0081 -0.5478 2936TIP3 OH270316 2.101 9.290 1.980 -0.4940 -0.2831 -0.1068 2936TIP3 H170317 2.075 9.321 2.066 -1.1967 -1.5258 0.1600 2936TIP3 H270318 2.118 9.369 1.929 1.0814 0.4619 1.4935 2937TIP3 OH270319 5.051 7.050 2.194 0.0533 0.3709 -0.1395 2937TIP3 H170320 5.133 7.001 2.203 -0.8622 -1.3517 -0.6891 2937TIP3 H270321 5.030 7.077 2.284 0.1535 -1.0544 0.3472 2938TIP3 OH270322 8.271 12.157 0.641 0.2250 -0.2385 -0.0156 2938TIP3 H170323 8.315 12.099 0.579 1.0162 -0.9852 1.2028 2938TIP3 H270324 8.303 12.129 0.727 0.0752 1.5324 0.6650 2939TIP3 OH270325 0.299 9.597 7.480 0.1955 0.7012 0.2227 2939TIP3 H170326 0.242 9.648 7.423 -1.0121 -2.0923 -1.2951 2939TIP3 H270327 0.314 9.516 7.432 0.3535 -1.2224 3.2546 2940TIP3 OH270328 10.180 4.521 2.056 0.5529 -0.2161 -0.3567 2940TIP3 H170329 10.134 4.484 1.981 -0.6433 -0.9292 0.6967 2940TIP3 H270330 10.266 4.547 2.021 -1.1284 2.6979 -2.7873 2941TIP3 OH270331 11.781 3.980 2.961 0.2766 0.0723 -0.2996 2941TIP3 H170332 11.840 4.048 2.928 -1.6118 1.1282 -1.7434 2941TIP3 H270333 11.811 3.963 3.050 1.1708 2.4109 -0.0789 2942TIP3 OH270334 9.244 3.206 1.150 -0.1410 0.0264 0.0025 2942TIP3 H170335 9.305 3.133 1.147 -0.4071 -0.1816 -0.4580 2942TIP3 H270336 9.173 3.177 1.207 -0.6044 -0.3624 -0.7565 2943TIP3 OH270337 8.494 11.600 9.043 0.1847 1.3220 -0.1693 2943TIP3 H170338 8.542 11.640 9.116 0.4757 2.2862 -0.8706 2943TIP3 H270339 8.546 11.620 8.966 0.6082 -0.8965 -0.5196 2944TIP3 OH270340 9.527 10.678 3.072 0.2956 -0.0392 -0.4304 2944TIP3 H170341 9.466 10.750 3.056 -0.3265 -0.8725 -2.0470 2944TIP3 H270342 9.526 10.627 2.991 -0.6827 -2.9082 1.2409 2945TIP3 OH270343 4.205 6.000 9.439 0.3109 -0.2200 -0.0807 2945TIP3 H170344 4.249 6.047 9.510 -0.1787 -2.5241 1.8859 2945TIP3 H270345 4.268 5.934 9.410 -0.6025 -1.3554 0.4433 2946TIP3 OH270346 10.409 1.955 8.706 -0.2373 -0.1522 -0.3362 2946TIP3 H170347 10.427 2.044 8.738 -1.0659 -0.2988 0.5846 2946TIP3 H270348 10.395 1.903 8.785 -0.6103 -0.9146 -0.8859 2947TIP3 OH270349 8.651 2.854 2.762 0.5255 0.2397 0.1776 2947TIP3 H170350 8.637 2.760 2.765 0.7480 0.1742 -0.6468 2947TIP3 H270351 8.636 2.878 2.670 -0.1787 1.1070 0.5021 2948TIP3 OH270352 3.018 9.406 2.256 0.4644 -0.7290 0.5413 2948TIP3 H170353 3.073 9.354 2.197 0.5544 0.8788 -0.8582 2948TIP3 H270354 2.963 9.458 2.197 -1.5816 -1.2453 1.8986 2949TIP3 OH270355 9.154 11.433 7.427 -0.0611 0.2081 -0.1438 2949TIP3 H170356 9.088 11.427 7.357 1.9448 -0.5920 -2.0820 2949TIP3 H270357 9.154 11.526 7.451 -0.6154 0.5725 -1.4421 2950TIP3 OH270358 5.947 0.618 8.818 -0.0506 -0.4142 0.0779 2950TIP3 H170359 6.016 0.569 8.774 1.7947 1.0565 1.1657 2950TIP3 H270360 5.949 0.588 8.909 -0.7318 -0.2386 0.1583 2951TIP3 OH270361 11.589 0.405 10.696 0.0407 -0.1655 0.1305 2951TIP3 H170362 11.669 0.446 10.731 0.8149 0.2320 -1.9928 2951TIP3 H270363 11.607 0.311 10.700 0.7131 -0.0736 -0.5228 2952TIP3 OH270364 6.248 4.872 1.611 -0.6857 -0.1283 0.4241 2952TIP3 H170365 6.298 4.894 1.690 -2.2339 0.5553 1.2560 2952TIP3 H270366 6.248 4.777 1.608 -1.8403 -0.2273 2.1212 2953TIP3 OH270367 8.018 10.474 2.789 0.0283 -0.4275 -0.4146 2953TIP3 H170368 8.092 10.533 2.801 0.2189 -0.8491 0.5607 2953TIP3 H270369 8.018 10.419 2.867 -1.6140 -0.1195 -0.1635 2954TIP3 OH270370 9.571 5.275 9.064 -0.1769 -0.2363 -0.4685 2954TIP3 H170371 9.621 5.210 9.014 -0.2444 0.1827 -1.0927 2954TIP3 H270372 9.593 5.359 9.023 -0.2516 0.1166 0.1983 2955TIP3 OH270373 1.173 11.443 9.879 0.4341 0.1465 0.6664 2955TIP3 H170374 1.182 11.493 9.797 4.5948 0.2833 0.9879 2955TIP3 H270375 1.167 11.509 9.947 1.2338 0.1415 0.7495 2956TIP3 OH270376 1.380 12.019 7.641 -0.0025 -0.3305 0.0474 2956TIP3 H170377 1.341 12.102 7.613 -1.5708 -0.8567 0.6071 2956TIP3 H270378 1.416 12.037 7.728 0.1121 -0.1228 -0.0410 2957TIP3 OH270379 11.470 11.187 0.721 0.1709 -0.2779 -0.6136 2957TIP3 H170380 11.397 11.147 0.675 -0.2093 1.0380 -1.2146 2957TIP3 H270381 11.543 11.126 0.708 -0.8238 -1.6913 0.1400 2958TIP3 OH270382 6.150 4.687 3.197 0.2364 0.1511 -0.0082 2958TIP3 H170383 6.214 4.755 3.179 -0.8891 0.7365 -2.0693 2958TIP3 H270384 6.169 4.618 3.134 0.2094 -0.6762 0.8545 2959TIP3 OH270385 6.817 2.625 3.070 0.1180 0.6283 0.1342 2959TIP3 H170386 6.846 2.535 3.056 0.2809 0.7812 -0.5339 2959TIP3 H270387 6.744 2.636 3.009 0.6646 1.2223 -0.4303 2960TIP3 OH270388 10.412 3.928 2.222 -0.5283 -0.0301 -0.0801 2960TIP3 H170389 10.410 4.023 2.211 -0.6090 -0.2228 -2.3314 2960TIP3 H270390 10.320 3.903 2.230 -0.7207 -0.0818 -1.9582 2961TIP3 OH270391 0.169 6.957 7.985 0.1804 -0.0338 0.3204 2961TIP3 H170392 0.220 6.876 7.985 1.1925 0.5662 -0.7151 2961TIP3 H270393 0.109 6.947 7.911 -1.2145 -0.7034 1.4857 2962TIP3 OH270394 5.759 5.294 2.080 0.5025 -0.1733 -0.4049 2962TIP3 H170395 5.775 5.244 2.000 0.6867 0.2553 -0.6398 2962TIP3 H270396 5.811 5.373 2.070 0.2159 0.0687 -0.0339 2963TIP3 OH270397 0.163 10.812 0.633 0.2640 -0.2483 0.7690 2963TIP3 H170398 0.108 10.828 0.556 1.4681 -3.7976 -1.0158 2963TIP3 H270399 0.248 10.849 0.609 0.6008 -1.2301 0.4050 2964TIP3 OH270400 0.855 9.140 7.867 -0.1521 -0.2632 -0.5247 2964TIP3 H170401 0.800 9.156 7.790 0.6570 2.5600 -0.6103 2964TIP3 H270402 0.857 9.223 7.914 2.0414 -0.9649 0.7997 2965TIP3 OH270403 3.798 5.000 9.469 -0.2811 -0.1557 0.3937 2965TIP3 H170404 3.768 5.038 9.387 -0.7309 -3.0525 -0.9047 2965TIP3 H270405 3.746 4.920 9.479 0.9021 -0.7289 2.6834 2966TIP3 OH270406 8.856 11.904 8.389 0.7706 0.1985 -0.1730 2966TIP3 H170407 8.909 11.862 8.322 0.9037 -1.2519 0.7980 2966TIP3 H270408 8.867 11.998 8.373 2.7928 -0.0681 -0.6468 2967TIP3 OH270409 4.730 0.407 2.271 0.4962 -0.4707 -0.4408 2967TIP3 H170410 4.663 0.401 2.204 1.0757 -0.6754 -1.0116 2967TIP3 H270411 4.810 0.430 2.224 0.7313 0.2503 0.2846 2968TIP3 OH270412 12.086 6.022 10.991 -0.4627 -0.0219 -0.1117 2968TIP3 H170413 12.034 6.035 10.912 -2.0781 -1.3687 0.6643 2968TIP3 H270414 12.030 6.054 11.062 0.3034 -0.3016 0.6406 2969TIP3 OH270415 10.179 4.166 10.335 0.6046 -0.6448 -0.3060 2969TIP3 H170416 10.091 4.131 10.324 -0.8681 2.3071 1.0906 2969TIP3 H270417 10.195 4.217 10.255 1.0884 -1.1828 -0.5626 2970TIP3 OH270418 2.802 11.256 1.861 -0.1695 -0.2655 -0.7655 2970TIP3 H170419 2.746 11.295 1.794 0.4421 1.2416 -0.4318 2970TIP3 H270420 2.747 11.257 1.940 0.1625 0.8109 -0.5391 2971TIP3 OH270421 10.605 5.601 7.194 0.4247 0.3789 -0.0378 2971TIP3 H170422 10.594 5.672 7.131 0.3748 1.4463 1.1268 2971TIP3 H270423 10.538 5.618 7.261 -0.9377 -1.9311 -0.7207 2972TIP3 OH270424 0.077 1.747 7.994 0.1003 0.0473 0.3913 2972TIP3 H170425 12.167 1.700 8.023 -2.0761 1.2765 -2.9616 2972TIP3 H270426 0.126 1.683 7.943 0.3711 -0.2126 0.9641 2973TIP3 OH270427 3.039 1.121 2.386 -0.0484 -0.3518 0.3499 2973TIP3 H170428 3.055 1.159 2.300 0.5827 1.4377 1.1936 2973TIP3 H270429 2.990 1.041 2.369 -1.8077 1.0342 -1.5634 2974TIP3 OH270430 8.944 0.070 10.732 0.6280 -0.1474 0.3507 2974TIP3 H170431 8.993 0.026 10.801 0.3188 2.0890 2.1211 2974TIP3 H270432 8.856 0.081 10.768 0.5046 1.2350 -0.3007 2975TIP3 OH270433 8.578 6.229 8.082 0.2146 0.3890 -0.1017 2975TIP3 H170434 8.527 6.148 8.083 2.0192 -0.9509 -2.8062 2975TIP3 H270435 8.669 6.200 8.097 1.2309 1.4471 -3.3010 2976TIP3 OH270436 3.165 0.737 3.062 0.5085 -0.0685 0.5688 2976TIP3 H170437 3.151 0.831 3.072 1.3930 0.6400 -3.1773 2976TIP3 H270438 3.261 0.728 3.060 0.4403 -1.1625 1.4262 2977TIP3 OH270439 11.227 6.735 7.799 -0.9655 0.2281 -0.4192 2977TIP3 H170440 11.195 6.696 7.880 -0.3900 0.5503 -0.0325 2977TIP3 H270441 11.303 6.682 7.776 -0.3068 0.9800 -0.0040 2978TIP3 OH270442 3.543 7.532 1.237 -0.0049 -0.1304 0.2318 2978TIP3 H170443 3.558 7.601 1.172 -0.0970 -0.4445 -0.1263 2978TIP3 H270444 3.567 7.451 1.192 0.9730 -0.2585 0.9439 2979TIP3 OH270445 0.662 7.632 2.192 -0.6633 -0.3640 0.1232 2979TIP3 H170446 0.695 7.587 2.270 0.7707 1.1869 0.4758 2979TIP3 H270447 0.731 7.695 2.170 -2.0388 0.7908 -1.0578 2980TIP3 OH270448 7.988 8.190 1.436 -0.2926 -0.1539 0.0521 2980TIP3 H170449 7.965 8.269 1.484 -0.1381 -0.7844 1.2060 2980TIP3 H270450 7.909 8.136 1.439 -0.7480 0.3529 -1.6316 2981TIP3 OH270451 8.536 11.460 1.345 0.1099 0.1540 0.0858 2981TIP3 H170452 8.573 11.373 1.333 -0.2258 0.1273 -0.9004 2981TIP3 H270453 8.576 11.493 1.426 3.3260 0.6460 -1.5292 2982TIP3 OH270454 1.495 1.637 2.998 0.2985 0.1558 -0.3245 2982TIP3 H170455 1.545 1.671 2.925 2.5178 -2.7741 -0.3364 2982TIP3 H270456 1.541 1.669 3.076 -0.8337 1.5443 -0.1851 2983TIP3 OH270457 11.693 7.331 8.481 -0.7858 1.0523 -0.2811 2983TIP3 H170458 11.624 7.328 8.414 -1.3851 0.1248 0.3574 2983TIP3 H270459 11.647 7.352 8.562 -0.5914 -1.1918 0.4661 2984TIP3 OH270460 2.330 12.048 2.003 0.1353 0.9152 -0.3541 2984TIP3 H170461 2.312 11.996 2.081 1.1092 2.4223 0.9407 2984TIP3 H270462 2.320 12.138 2.031 -3.7573 1.5921 -3.0925 2985TIP3 OH270463 6.967 2.342 0.543 0.0730 0.5869 0.4290 2985TIP3 H170464 7.009 2.318 0.460 1.5525 1.0821 1.0011 2985TIP3 H270465 6.931 2.430 0.528 -0.0915 0.4791 0.1788 2986TIP3 OH270466 11.112 3.799 2.147 -0.4702 -0.0676 0.3419 2986TIP3 H170467 11.189 3.753 2.113 -0.0140 1.3318 -0.6267 2986TIP3 H270468 11.038 3.749 2.113 -0.0010 0.3654 -1.4616 2987TIP3 OH270469 2.715 2.249 7.944 -0.2094 0.4509 -0.2212 2987TIP3 H170470 2.658 2.270 7.870 0.2374 3.2720 0.1025 2987TIP3 H270471 2.803 2.268 7.912 0.1856 -0.2053 0.4541 2988TIP3 OH270472 0.578 3.848 9.358 -0.4413 -0.2916 -0.2761 2988TIP3 H170473 0.491 3.885 9.374 -1.3328 -1.8665 -1.2026 2988TIP3 H270474 0.624 3.858 9.441 -2.2488 -1.3026 0.9247 2989TIP3 OH270475 5.456 7.717 3.001 -0.1873 -0.1420 0.2577 2989TIP3 H170476 5.448 7.639 3.054 -0.9764 0.0733 0.4662 2989TIP3 H270477 5.428 7.690 2.913 -2.3327 0.3281 0.7320 2990TIP3 OH270478 5.597 7.548 0.741 0.6395 -0.6687 -0.2538 2990TIP3 H170479 5.553 7.596 0.811 0.5693 -0.7359 -0.2518 2990TIP3 H270480 5.526 7.506 0.693 0.7195 -0.9852 -0.0956 2991TIP3 OH270481 9.738 4.496 0.977 0.2734 0.7393 -0.3094 2991TIP3 H170482 9.832 4.501 0.995 0.3276 1.1107 -0.6930 2991TIP3 H270483 9.716 4.581 0.939 -0.5056 1.2288 1.1349 2992TIP3 OH270484 10.134 11.304 0.913 -0.0528 0.0601 0.6664 2992TIP3 H170485 10.189 11.281 0.988 -0.4808 -1.2324 0.6161 2992TIP3 H270486 10.056 11.249 0.923 -1.3714 1.8387 0.7395 2993TIP3 OH270487 10.079 2.786 10.472 -0.2014 0.8117 -0.3811 2993TIP3 H170488 10.120 2.757 10.391 -1.7164 -1.2739 -0.4976 2993TIP3 H270489 10.024 2.712 10.498 0.3861 1.3062 2.6640 2994TIP3 OH270490 6.102 10.564 6.996 -0.7153 -0.4234 0.0839 2994TIP3 H170491 6.196 10.565 7.017 -0.8139 -0.8498 0.5828 2994TIP3 H270492 6.093 10.626 6.924 -0.1408 0.0857 0.4326 2995TIP3 OH270493 1.261 7.007 10.265 0.1290 -0.1724 0.3406 2995TIP3 H170494 1.219 6.937 10.216 -0.7670 0.0113 0.8132 2995TIP3 H270495 1.255 7.083 10.207 0.2340 -0.2579 0.2166 2996TIP3 OH270496 1.195 3.553 1.022 0.5850 -0.1275 0.0400 2996TIP3 H170497 1.190 3.562 0.927 -0.0850 0.7294 0.1474 2996TIP3 H270498 1.288 3.564 1.043 0.5899 0.7308 -0.4167 2997TIP3 OH270499 2.038 7.217 7.830 0.0430 -0.3339 -0.2923 2997TIP3 H170500 1.953 7.251 7.857 -1.2892 -3.9856 0.6417 2997TIP3 H270501 2.023 7.181 7.743 0.6541 -0.9625 -0.1452 2998TIP3 OH270502 1.573 7.448 1.875 0.3633 0.0214 0.6187 2998TIP3 H170503 1.584 7.531 1.922 0.9158 -0.1733 0.8332 2998TIP3 H270504 1.657 7.404 1.882 1.6677 1.4271 -3.3977 2999TIP3 OH270505 4.739 8.582 0.180 0.1170 -0.2938 0.1123 2999TIP3 H170506 4.749 8.590 0.086 3.4794 -1.8317 0.2214 2999TIP3 H270507 4.677 8.509 0.191 -0.7550 0.2684 -0.8401 3000TIP3 OH270508 1.558 5.075 7.914 0.1078 0.0090 -0.0922 3000TIP3 H170509 1.544 5.095 8.006 -0.5931 -0.3350 -0.1173 3000TIP3 H270510 1.646 5.036 7.910 0.0433 -0.1910 0.4592 3001TIP3 OH270511 11.761 11.506 9.956 0.2472 0.3891 -0.7459 3001TIP3 H170512 11.749 11.595 9.988 -2.4967 -0.3300 0.5269 3001TIP3 H270513 11.774 11.454 10.035 -2.5599 -0.8681 -0.9887 3002TIP3 OH270514 6.494 11.980 3.786 -0.3171 -0.1653 0.2030 3002TIP3 H170515 6.509 11.886 3.790 -2.8138 -0.6569 -0.2620 3002TIP3 H270516 6.440 11.992 3.707 -0.9598 1.4930 0.8513 3003TIP3 OH270517 11.827 5.445 8.034 -0.7158 0.1456 0.2428 3003TIP3 H170518 11.872 5.426 7.951 0.9112 -1.9627 1.4716 3003TIP3 H270519 11.876 5.518 8.072 1.9176 -2.0812 1.5330 3004TIP3 OH270520 10.874 7.875 10.323 -0.4270 0.2028 -0.1569 3004TIP3 H170521 10.947 7.815 10.332 -1.2322 -0.5007 2.2985 3004TIP3 H270522 10.798 7.826 10.355 -1.9348 1.0776 -2.1409 3005TIP3 OH270523 3.754 1.827 9.590 -0.1270 -0.5565 -0.1835 3005TIP3 H170524 3.677 1.779 9.620 -0.5688 -0.7654 -1.5892 3005TIP3 H270525 3.826 1.764 9.595 0.2855 0.0081 2.3927 3006TIP3 OH270526 4.196 5.555 8.256 0.1465 -0.1287 0.4097 3006TIP3 H170527 4.200 5.467 8.219 0.6305 -0.2767 0.7977 3006TIP3 H270528 4.285 5.572 8.287 0.5975 1.3209 -1.5017 3007TIP3 OH270529 7.714 9.359 2.461 0.2367 -0.1141 0.6591 3007TIP3 H170530 7.793 9.324 2.421 -0.0109 -0.5798 0.5750 3007TIP3 H270531 7.670 9.283 2.499 -0.5023 0.0337 0.1315 3008TIP3 OH270532 0.620 7.449 7.774 0.2064 -0.4395 -0.1800 3008TIP3 H170533 0.604 7.489 7.860 2.1393 1.4268 -0.6163 3008TIP3 H270534 0.540 7.398 7.756 -0.9014 0.4164 1.9900 3009TIP3 OH270535 0.782 3.021 3.614 -0.2249 -0.3117 0.1494 3009TIP3 H170536 0.741 3.088 3.561 0.3904 -0.5683 -0.6856 3009TIP3 H270537 0.811 3.066 3.694 -0.7587 0.1751 0.0652 3010TIP3 OH270538 11.342 7.565 8.588 -0.2259 -0.3598 0.6161 3010TIP3 H170539 11.409 7.497 8.599 0.9706 0.6761 0.0230 3010TIP3 H270540 11.354 7.622 8.663 1.0409 1.0127 -0.5676 3011TIP3 OH270541 9.409 0.365 10.623 -0.2836 0.0054 -0.1187 3011TIP3 H170542 9.422 0.315 10.543 0.2267 2.0749 -1.3895 3011TIP3 H270543 9.495 0.369 10.664 0.0969 1.3281 -0.9766 3012TIP3 OH270544 3.098 8.351 10.188 0.4543 0.3879 0.0899 3012TIP3 H170545 3.026 8.410 10.214 0.5783 1.4657 -1.8286 3012TIP3 H270546 3.116 8.300 10.267 -2.1033 0.3973 0.7927 3013TIP3 OH270547 5.855 2.666 3.728 0.5648 -0.6544 0.5287 3013TIP3 H170548 5.947 2.683 3.707 0.3248 -1.5438 -1.4952 3013TIP3 H270549 5.810 2.748 3.705 0.3318 -1.5334 -2.7332 3014TIP3 OH270550 7.248 2.290 9.245 0.3932 -0.7684 0.1065 3014TIP3 H170551 7.309 2.307 9.173 0.3604 0.9314 0.4375 3014TIP3 H270552 7.299 2.237 9.307 1.2745 -0.0628 0.0087 3015TIP3 OH270553 6.398 9.015 10.865 -0.4991 -0.4048 0.0971 3015TIP3 H170554 6.432 8.963 10.938 -0.5066 2.3262 2.1889 3015TIP3 H270555 6.475 9.039 10.814 -0.2017 -0.4714 0.5078 3016TIP3 OH270556 11.488 11.691 9.125 -0.0617 -0.2295 0.0131 3016TIP3 H170557 11.493 11.642 9.207 -0.1813 3.3310 2.3408 3016TIP3 H270558 11.546 11.644 9.066 -1.8116 -4.3611 1.1872 3017TIP3 OH270559 6.639 5.772 1.820 0.3756 0.1625 0.2103 3017TIP3 H170560 6.679 5.734 1.742 0.3139 2.2819 -0.9409 3017TIP3 H270561 6.595 5.851 1.788 -0.8112 0.3616 2.1956 3018TIP3 OH270562 0.621 8.742 1.011 -0.5317 0.3546 0.1285 3018TIP3 H170563 0.616 8.837 0.998 -1.8963 0.2310 -0.3612 3018TIP3 H270564 0.535 8.709 0.985 -0.1732 -0.9947 0.5584 3019TIP3 OH270565 9.317 6.068 9.039 -0.0579 -0.3029 0.8861 3019TIP3 H170566 9.359 6.063 9.125 0.4086 -1.6177 0.6056 3019TIP3 H270567 9.280 5.981 9.025 -0.3447 -0.0313 -0.1405 3020TIP3 OH270568 11.991 7.427 0.950 0.6247 0.1216 0.1087 3020TIP3 H170569 11.952 7.339 0.950 -0.0008 0.3854 0.3355 3020TIP3 H270570 12.027 7.436 1.038 -0.2703 0.4855 0.4543 3021TIP3 OH270571 0.452 9.208 2.579 0.2193 0.0533 0.0899 3021TIP3 H170572 0.530 9.221 2.525 0.3596 -0.3429 0.1940 3021TIP3 H270573 0.429 9.116 2.567 0.5857 -0.1913 1.1340 3022TIP3 OH270574 8.366 6.817 1.291 0.4386 -0.3213 0.0336 3022TIP3 H170575 8.394 6.862 1.211 -0.2271 0.0759 0.0175 3022TIP3 H270576 8.405 6.869 1.362 0.0337 0.0288 0.0015 3023TIP3 OH270577 11.759 6.017 2.116 0.6160 0.2095 -0.4380 3023TIP3 H170578 11.799 6.084 2.060 2.4506 1.1963 1.8639 3023TIP3 H270579 11.718 6.066 2.187 1.7346 -1.0038 1.1420 3024TIP3 OH270580 2.802 1.957 7.782 0.1908 -0.3659 -0.3284 3024TIP3 H170581 2.787 1.961 7.877 1.8533 -0.9613 -0.0071 3024TIP3 H270582 2.883 2.005 7.769 -0.1254 -0.1235 -1.4910 3025TIP3 OH270583 9.867 10.775 8.792 -0.3383 0.0724 -0.1193 3025TIP3 H170584 9.845 10.853 8.740 1.0811 0.1461 -0.6635 3025TIP3 H270585 9.848 10.800 8.882 0.8357 1.3709 -0.1875 3026TIP3 OH270586 8.128 12.081 10.404 -0.1329 0.7760 -0.1648 3026TIP3 H170587 8.208 12.035 10.380 0.1178 1.3407 -0.4411 3026TIP3 H270588 8.094 12.033 10.479 0.2858 0.3337 -0.2534 3027TIP3 OH270589 1.786 4.078 3.409 -0.2764 0.0845 -0.0668 3027TIP3 H170590 1.720 4.011 3.391 1.1354 -1.6764 0.9912 3027TIP3 H270591 1.821 4.101 3.323 2.3937 -4.0099 -0.3591 3028TIP3 OH270592 10.733 0.390 3.276 -0.5252 -0.1478 -0.0362 3028TIP3 H170593 10.639 0.375 3.272 -0.4323 -1.6928 2.0032 3028TIP3 H270594 10.744 0.452 3.348 0.0206 0.0572 -0.2878 3029TIP3 OH270595 6.675 8.809 10.726 0.3340 -0.4521 0.3370 3029TIP3 H170596 6.654 8.835 10.815 -1.2843 2.0449 -0.6684 3029TIP3 H270597 6.757 8.853 10.706 0.4995 -0.7062 0.4484 3030TIP3 OH270598 4.257 8.178 3.641 0.2408 0.0409 -0.1309 3030TIP3 H170599 4.214 8.137 3.717 1.7414 0.8841 1.2484 3030TIP3 H270600 4.221 8.132 3.566 -2.1502 -0.0891 0.9906 3031TIP3 OH270601 8.095 2.650 0.471 0.2208 -0.4017 0.2447 3031TIP3 H170602 8.042 2.651 0.392 0.6605 -0.9398 -0.0665 3031TIP3 H270603 8.114 2.557 0.486 -0.5570 -0.3837 1.4561 3032TIP3 OH270604 10.621 6.617 8.435 0.2956 -0.1977 -0.4834 3032TIP3 H170605 10.708 6.631 8.397 1.9611 -0.0612 3.0469 3032TIP3 H270606 10.604 6.696 8.487 -0.5955 -1.4165 1.1671 3033TIP3 OH270607 11.036 8.200 10.913 -0.4556 0.0053 0.2015 3033TIP3 H170608 10.946 8.232 10.906 -0.0379 1.1941 0.0005 3033TIP3 H270609 11.028 8.112 10.950 -1.7314 -0.1446 -0.4038 3034TIP3 OH270610 7.099 7.068 1.739 0.8131 -0.3299 0.3512 3034TIP3 H170611 7.158 7.082 1.813 -0.1716 0.9532 0.9234 3034TIP3 H270612 7.077 7.155 1.708 -1.5578 -0.7053 0.8047 3035TIP3 OH270613 3.512 1.407 10.358 -0.2840 -0.2492 0.3493 3035TIP3 H170614 3.441 1.437 10.415 0.0806 1.3130 0.0172 3035TIP3 H270615 3.486 1.318 10.333 -1.1999 -0.3981 1.7110 3036TIP3 OH270616 12.042 5.024 1.847 0.1981 -0.0618 0.6762 3036TIP3 H170617 12.115 4.962 1.846 -0.1867 -0.5216 0.5329 3036TIP3 H270618 12.083 5.110 1.840 0.6311 -0.3918 -1.3330 3037TIP3 OH270619 2.066 9.964 0.730 0.2054 0.0790 -0.3586 3037TIP3 H170620 2.110 9.880 0.717 -0.0230 0.1780 -2.0669 3037TIP3 H270621 2.131 10.029 0.704 0.6998 0.5368 1.8032 3038TIP3 OH270622 7.245 10.956 1.673 -0.1225 0.5900 0.2964 3038TIP3 H170623 7.280 10.888 1.616 2.4827 0.8970 1.3951 3038TIP3 H270624 7.183 10.910 1.730 -0.5523 -0.2532 -0.8161 3039TIP3 OH270625 0.185 12.097 3.593 0.4097 -0.0745 0.4917 3039TIP3 H170626 0.155 12.020 3.641 0.8677 -0.9009 -0.5095 3039TIP3 H270627 0.114 12.161 3.604 -0.8911 -1.3177 -0.2699 3040TIP3 OH270628 5.593 4.091 9.337 -0.1887 0.1234 0.3961 3040TIP3 H170629 5.598 3.995 9.335 -1.9049 0.0096 -1.5559 3040TIP3 H270630 5.600 4.113 9.430 -1.7553 -2.0659 1.1342 3041TIP3 OH270631 7.949 0.995 1.282 0.1835 0.6178 -0.1553 3041TIP3 H170632 8.019 1.038 1.232 0.3171 -1.7561 -2.2113 3041TIP3 H270633 7.992 0.965 1.362 0.9290 1.1697 -0.3384 3042TIP3 OH270634 1.511 2.169 10.590 -0.0565 -0.0269 0.5923 3042TIP3 H170635 1.584 2.178 10.528 -0.8031 0.9544 -0.1746 3042TIP3 H270636 1.433 2.168 10.535 -0.5935 -2.4536 1.2865 3043TIP3 OH270637 10.986 3.781 1.734 0.5183 0.2446 -0.0881 3043TIP3 H170638 10.982 3.876 1.725 0.5978 0.2947 0.3750 3043TIP3 H270639 11.075 3.764 1.767 -0.1023 0.1736 1.6359 3044TIP3 OH270640 8.390 7.952 1.272 -0.3243 -0.0703 0.2496 3044TIP3 H170641 8.390 8.043 1.300 -0.7691 0.2713 -0.8245 3044TIP3 H270642 8.315 7.912 1.316 0.8222 -0.3744 2.0538 3045TIP3 OH270643 5.176 8.446 2.153 0.4672 0.4323 -0.3843 3045TIP3 H170644 5.144 8.402 2.232 -1.6842 -1.0124 -1.9296 3045TIP3 H270645 5.241 8.386 2.117 0.1194 0.2212 -0.6574 3046TIP3 OH270646 5.078 9.128 7.653 0.2662 -0.2195 0.3077 3046TIP3 H170647 4.991 9.138 7.615 0.0191 0.9792 1.1370 3046TIP3 H270648 5.083 9.036 7.677 0.3915 -1.0222 -2.4448 3047TIP3 OH270649 10.998 2.027 1.145 -0.5402 -0.3408 -0.9012 3047TIP3 H170650 10.929 2.077 1.189 -0.5034 -0.3447 -0.8379 3047TIP3 H270651 10.954 1.949 1.112 -0.6141 -0.2295 -1.0656 3048TIP3 OH270652 1.960 1.902 0.262 -0.7932 0.5712 -0.1639 3048TIP3 H170653 1.976 1.996 0.260 -1.4702 0.7944 2.2502 3048TIP3 H270654 2.005 1.872 0.341 -2.0151 -0.8424 0.0352 3049TIP3 OH270655 10.344 4.720 0.746 -0.4507 -0.0716 0.3645 3049TIP3 H170656 10.416 4.747 0.689 -1.0788 1.6353 0.3342 3049TIP3 H270657 10.377 4.733 0.835 -1.6683 3.8109 0.4216 3050TIP3 OH270658 2.550 1.208 4.052 0.0806 -0.5998 0.2993 3050TIP3 H170659 2.570 1.275 4.117 -0.2521 -0.2270 0.0226 3050TIP3 H270660 2.457 1.220 4.034 0.6597 1.0118 -2.1379 3051TIP3 OH270661 0.048 2.719 8.513 0.5695 -0.0957 -0.2245 3051TIP3 H170662 0.090 2.685 8.435 -0.7466 -0.4046 -0.8397 3051TIP3 H270663 12.165 2.795 8.483 1.5675 0.9758 0.6965 3052TIP3 OH270664 5.282 0.055 9.865 0.5784 0.1495 0.3479 3052TIP3 H170665 5.335 0.069 9.786 1.3846 -0.2999 0.7911 3052TIP3 H270666 5.276 12.128 9.873 -1.7108 0.1751 -0.5950 3053TIP3 OH270667 7.513 3.396 0.585 0.0621 -0.2836 0.5334 3053TIP3 H170668 7.446 3.329 0.571 1.1996 -1.2254 -0.6483 3053TIP3 H270669 7.496 3.428 0.673 -1.6848 -0.7788 0.4201 3054TIP3 OH270670 9.198 11.917 0.998 -0.3371 0.2215 0.2838 3054TIP3 H170671 9.172 11.941 0.908 -0.5345 -2.0354 -0.3133 3054TIP3 H270672 9.117 11.886 1.038 -0.1885 0.9670 1.1881 3055TIP3 OH270673 7.776 3.686 1.529 -0.5673 -0.2073 -0.2323 3055TIP3 H170674 7.838 3.694 1.601 1.0251 0.8515 -1.6433 3055TIP3 H270675 7.691 3.675 1.571 0.3633 -0.0934 1.7784 3056TIP3 OH270676 9.913 10.797 1.196 0.4759 0.0636 -0.2989 3056TIP3 H170677 9.933 10.781 1.104 0.0533 -1.6008 -0.1293 3056TIP3 H270678 9.912 10.710 1.236 -0.3082 0.6752 1.0800 3057TIP3 OH270679 5.978 4.609 8.859 0.2710 0.6179 0.0152 3057TIP3 H170680 6.065 4.571 8.863 0.5739 1.3987 1.7223 3057TIP3 H270681 5.993 4.703 8.846 -0.0454 1.3285 3.5360 3058TIP3 OH270682 1.926 5.840 8.478 0.0745 -0.1566 0.1196 3058TIP3 H170683 1.999 5.780 8.469 0.1840 0.1489 -1.2833 3058TIP3 H270684 1.848 5.785 8.474 0.1679 -0.2364 -1.3615 3059TIP3 OH270685 2.332 8.158 10.912 -0.1663 0.4324 -0.1545 3059TIP3 H170686 2.327 8.120 10.825 1.0012 -0.2905 0.0726 3059TIP3 H270687 2.347 8.083 10.970 0.6139 1.0623 0.4818 3060TIP3 OH270688 1.445 9.319 2.658 0.3873 0.3573 -0.0908 3060TIP3 H170689 1.445 9.387 2.591 1.5957 0.6652 0.1934 3060TIP3 H270690 1.374 9.343 2.717 -0.8022 -0.0157 -1.3296 3061TIP3 OH270691 8.975 12.113 1.285 -0.3385 -0.2677 -0.7675 3061TIP3 H170692 8.888 12.145 1.266 0.2367 2.3445 0.5659 3061TIP3 H270693 8.980 12.112 1.381 1.7555 1.8263 -0.7603 3062TIP3 OH270694 0.760 3.805 3.129 0.4627 -0.4299 -0.7595 3062TIP3 H170695 0.680 3.844 3.163 1.1740 1.0576 -0.6781 3062TIP3 H270696 0.821 3.806 3.203 0.9439 -0.3557 -1.1462 3063TIP3 OH270697 10.284 7.872 6.669 -0.3064 -0.3003 -1.1132 3063TIP3 H170698 10.365 7.913 6.699 -1.2649 -0.1472 1.5448 3063TIP3 H270699 10.225 7.946 6.652 -0.7170 -0.4358 -0.3530 3064TIP3 OH270700 0.114 1.267 10.287 -0.2031 0.0432 -0.8368 3064TIP3 H170701 0.130 1.342 10.230 -1.9618 -0.6890 -2.4228 3064TIP3 H270702 0.129 1.191 10.231 -0.1141 -0.7603 0.2438 3065TIP3 OH270703 7.951 10.330 3.654 0.6186 -0.3533 -0.5128 3065TIP3 H170704 8.007 10.275 3.599 1.5017 0.7976 -0.8118 3065TIP3 H270705 7.862 10.299 3.636 1.0318 -1.1518 -1.2637 3066TIP3 OH270706 2.281 0.573 0.025 -0.1759 -0.1001 0.0609 3066TIP3 H170707 2.287 0.550 0.118 -1.3085 -1.3197 -0.1406 3066TIP3 H270708 2.191 0.551 0.001 -0.1514 1.0103 -1.1264 3067TIP3 OH270709 3.682 11.025 2.408 -0.1007 0.3275 -0.0569 3067TIP3 H170710 3.748 10.974 2.361 -0.5532 -0.1929 -0.1381 3067TIP3 H270711 3.687 10.994 2.498 1.3046 1.8719 0.4405 3068TIP3 OH270712 5.615 10.996 0.372 -0.3102 -0.8505 0.0007 3068TIP3 H170713 5.691 10.938 0.384 -1.1313 -1.8521 0.4815 3068TIP3 H270714 5.551 10.943 0.326 -1.2637 -0.4966 0.8856 3069TIP3 OH270715 11.047 5.361 2.418 0.0974 -0.2357 -0.6912 3069TIP3 H170716 11.042 5.272 2.454 0.2903 1.5763 4.7409 3069TIP3 H270717 11.138 5.372 2.394 -0.0079 -1.5438 -1.8338 3070TIP3 OH270718 1.462 9.944 1.793 -0.1695 0.4147 0.3511 3070TIP3 H170719 1.434 9.855 1.771 1.1353 0.1555 -0.3638 3070TIP3 H270720 1.380 9.994 1.795 -0.6699 0.1235 -3.6847 3071TIP3 OH270721 0.924 12.163 0.191 0.4729 0.1477 0.4515 3071TIP3 H170722 0.949 12.125 0.107 1.9962 -0.8300 1.3149 3071TIP3 H270723 0.865 0.067 0.167 0.8830 -0.0854 -1.4470 3072TIP3 OH270724 11.763 10.567 2.149 0.0790 -0.1888 -0.4355 3072TIP3 H170725 11.835 10.533 2.095 0.2055 0.8102 -0.9352 3072TIP3 H270726 11.693 10.503 2.140 -0.0908 0.2039 -2.2493 3073TIP3 OH270727 1.255 4.329 10.405 0.3682 -0.3377 0.0920 3073TIP3 H170728 1.322 4.267 10.433 0.1354 -0.1042 1.2303 3073TIP3 H270729 1.278 4.351 10.315 1.7467 -0.3582 0.4181 3074TIP3 OH270730 5.335 8.405 2.591 0.5027 -0.3095 -0.2372 3074TIP3 H170731 5.321 8.311 2.575 0.6350 -0.0965 -1.6802 3074TIP3 H270732 5.255 8.447 2.559 0.0094 0.0146 1.3336 3075TIP3 OH270733 11.732 2.725 1.095 0.2088 0.3127 -0.2277 3075TIP3 H170734 11.665 2.727 1.027 2.7142 -1.6650 -3.0161 3075TIP3 H270735 11.720 2.641 1.139 0.4339 0.2396 -0.3034 3076TIP3 OH270736 4.364 0.833 8.674 0.0713 0.5421 0.3149 3076TIP3 H170737 4.414 0.911 8.699 -0.8131 0.8323 1.2099 3076TIP3 H270738 4.375 0.773 8.747 0.0220 0.1681 0.0166 3077TIP3 OH270739 1.452 7.271 2.158 0.0585 -0.1821 0.1351 3077TIP3 H170740 1.386 7.336 2.133 -1.1719 -1.1797 0.7125 3077TIP3 H270741 1.473 7.292 2.249 0.9183 0.4255 -0.1889 3078TIP3 OH270742 0.644 4.444 9.208 0.5460 -0.1172 -0.5017 3078TIP3 H170743 0.566 4.487 9.173 1.4342 1.2940 -0.8507 3078TIP3 H270744 0.623 4.424 9.299 0.5117 2.2475 0.0590 3079TIP3 OH270745 11.621 6.777 3.295 0.3168 -0.1095 0.1988 3079TIP3 H170746 11.570 6.701 3.322 2.5611 -1.5243 0.7886 3079TIP3 H270747 11.636 6.825 3.377 1.5573 -0.8130 0.4181 3080TIP3 OH270748 10.352 2.073 8.461 -0.4189 -0.4292 0.3176 3080TIP3 H170749 10.383 2.052 8.549 1.7190 -0.2530 -0.3265 3080TIP3 H270750 10.323 1.989 8.425 1.1404 -0.9973 0.3204 3081TIP3 OH270751 5.898 9.684 11.041 -0.1966 0.1905 -0.1751 3081TIP3 H170752 5.805 9.706 11.036 0.0025 2.0693 2.4556 3081TIP3 H270753 5.900 9.595 0.007 -1.0197 -0.1650 -1.0185 3082TIP3 OH270754 10.447 10.084 9.019 -0.8079 0.0257 0.1246 3082TIP3 H170755 10.520 10.145 9.022 0.4800 -1.4161 -0.3101 3082TIP3 H270756 10.461 10.026 9.094 -0.6182 -1.1912 -0.8187 3083TIP3 OH270757 5.811 7.682 1.929 -0.3512 -0.0058 0.2024 3083TIP3 H170758 5.869 7.644 1.995 0.2887 -0.9950 -0.8870 3083TIP3 H270759 5.869 7.704 1.856 -1.2182 -0.1090 -0.5337 3084TIP3 OH270760 5.076 2.499 2.376 0.0371 -0.5151 0.3648 3084TIP3 H170761 5.167 2.480 2.397 0.0090 -0.5083 0.4924 3084TIP3 H270762 5.073 2.595 2.368 -0.2240 -0.4003 1.6188 3085TIP3 OH270763 11.672 9.408 0.013 -0.5065 0.2911 -0.1428 3085TIP3 H170764 11.687 9.314 0.023 -0.4704 0.2883 -0.2167 3085TIP3 H270765 11.711 9.448 0.091 1.3617 0.4328 -1.0880 3086TIP3 OH270766 4.098 4.536 10.130 -0.5632 0.3873 -0.2438 3086TIP3 H170767 4.162 4.526 10.060 -0.9477 -1.9877 -0.3286 3086TIP3 H270768 4.149 4.526 10.211 -0.7077 -0.8574 -0.2964 3087TIP3 OH270769 4.624 2.012 10.203 -0.1257 -0.0561 0.4160 3087TIP3 H170770 4.558 2.003 10.272 -1.1806 0.3552 -0.5061 3087TIP3 H270771 4.628 1.926 10.161 0.3928 -0.2576 0.8601 3088TIP3 OH270772 3.919 1.940 10.330 0.2273 -0.2557 -0.3102 3088TIP3 H170773 3.843 1.947 10.273 -0.2848 -1.4267 0.2111 3088TIP3 H270774 3.936 2.030 10.359 -2.0566 -0.1788 0.9763 3089TIP3 OH270775 3.024 11.588 9.014 -0.0826 -0.0738 -0.1250 3089TIP3 H170776 2.929 11.585 9.025 -0.2362 -0.3755 -1.3946 3089TIP3 H270777 3.057 11.522 9.075 -0.7690 -0.7151 -0.4277 3090TIP3 OH270778 12.045 8.729 1.591 0.5522 0.1409 0.1366 3090TIP3 H170779 12.122 8.750 1.538 0.2044 -0.8572 -0.8041 3090TIP3 H270780 12.075 8.737 1.681 1.1567 1.8890 -0.1904 3091TIP3 OH270781 5.144 11.490 3.496 -0.1375 0.0471 -0.7053 3091TIP3 H170782 5.115 11.430 3.427 1.0062 -1.3264 -0.0461 3091TIP3 H270783 5.190 11.434 3.559 0.4551 1.5375 0.2493 3092TIP3 OH270784 8.098 11.597 10.164 -0.4042 0.0967 -0.2992 3092TIP3 H170785 8.002 11.588 10.170 -0.5361 -1.7231 -3.0010 3092TIP3 H270786 8.113 11.632 10.077 1.4137 0.1224 -0.0105 3093TIP3 OH270787 3.824 0.063 0.688 -0.2044 0.0580 0.5071 3093TIP3 H170788 3.843 0.045 0.780 -0.0739 1.3021 0.7457 3093TIP3 H270789 3.732 0.042 0.677 0.0048 -0.9739 0.6836 3094TIP3 OH270790 4.540 8.275 9.804 -0.2508 0.2802 0.0990 3094TIP3 H170791 4.581 8.285 9.718 -0.5321 0.8363 0.0205 3094TIP3 H270792 4.582 8.198 9.842 -0.1315 0.0181 -0.5429 3095TIP3 OH270793 9.699 5.442 8.889 -0.3869 -0.1763 0.3445 3095TIP3 H170794 9.755 5.366 8.877 -0.3606 0.1160 -1.5959 3095TIP3 H270795 9.667 5.464 8.802 0.6134 2.8155 0.6094 3096TIP3 OH270796 6.088 10.872 1.965 -0.1251 0.1430 -0.7197 3096TIP3 H170797 6.091 10.916 1.880 1.8658 -0.2013 -0.8900 3096TIP3 H270798 6.164 10.906 2.012 -0.5653 -0.4942 0.4985 3097TIP3 OH270799 6.995 2.988 8.602 0.6087 -0.5354 -0.0545 3097TIP3 H170800 7.018 3.048 8.531 -1.2938 0.5176 0.1564 3097TIP3 H270801 6.997 3.042 8.681 0.8792 -1.2594 0.4470 3098TIP3 OH270802 7.902 3.541 4.086 -0.5871 -0.3223 -0.1656 3098TIP3 H170803 7.866 3.555 4.173 -0.7091 -1.2987 -0.0463 3098TIP3 H270804 7.874 3.453 4.062 1.3962 -0.9881 -0.2240 3099TIP3 OH270805 9.088 1.142 8.385 -0.2192 0.1981 0.1023 3099TIP3 H170806 9.097 1.238 8.384 -0.6635 0.2443 0.3231 3099TIP3 H270807 9.152 1.112 8.319 1.0718 0.5379 1.1534 3100TIP3 OH270808 2.295 3.593 10.868 0.5563 0.7396 0.6896 3100TIP3 H170809 2.364 3.647 10.827 1.2802 0.2742 1.2752 3100TIP3 H270810 2.331 3.570 10.953 -1.3944 2.6755 2.1341 3101TIP3 OH270811 6.926 1.292 8.671 -0.1728 -0.5294 0.1773 3101TIP3 H170812 6.976 1.340 8.737 1.3989 0.0149 -1.3374 3101TIP3 H270813 6.980 1.216 8.650 -0.8351 -0.9101 -0.1904 3102TIP3 OH270814 0.442 10.799 2.912 -1.0903 -0.3307 0.4008 3102TIP3 H170815 0.435 10.733 2.843 2.3687 -0.1617 -0.2599 3102TIP3 H270816 0.401 10.759 2.989 0.6522 -3.2246 -0.0568 3103TIP3 OH270817 3.134 7.694 0.737 -0.0747 0.4224 -0.0757 3103TIP3 H170818 3.096 7.763 0.791 -0.8815 -0.0008 -0.0910 3103TIP3 H270819 3.218 7.674 0.779 -0.9226 -0.2735 1.3399 3104TIP3 OH270820 6.183 5.234 10.145 -0.4302 0.4787 -0.0142 3104TIP3 H170821 6.243 5.191 10.084 -1.1234 -0.7535 0.1350 3104TIP3 H270822 6.096 5.212 10.113 -0.9021 3.3265 -1.0080 3105TIP3 OH270823 4.226 4.278 2.387 0.3601 -0.0486 0.2657 3105TIP3 H170824 4.135 4.263 2.413 -0.5359 1.0886 -1.8907 3105TIP3 H270825 4.250 4.360 2.430 0.6327 -0.7054 1.3948 3106TIP3 OH270826 11.353 5.330 7.303 -0.0903 0.5686 0.0670 3106TIP3 H170827 11.349 5.324 7.208 -2.2028 -0.0934 0.1319 3106TIP3 H270828 11.279 5.386 7.327 0.3689 0.6819 1.3259 3107TIP3 OH270829 10.811 0.372 0.292 -0.1759 -0.3808 0.5291 3107TIP3 H170830 10.822 0.308 0.221 -1.1632 0.7154 -0.6706 3107TIP3 H270831 10.858 0.334 0.366 1.0395 -1.4998 -0.7540 3108TIP3 OH270832 5.222 7.839 7.151 -0.3527 0.2401 -0.2961 3108TIP3 H170833 5.145 7.784 7.164 -0.8372 0.6864 -1.2118 3108TIP3 H270834 5.264 7.842 7.237 -0.7494 -0.9048 -0.0485 3109TIP3 OH270835 0.504 5.331 10.141 0.2622 -0.1859 0.2415 3109TIP3 H170836 0.495 5.333 10.236 -0.2166 -0.9100 0.2188 3109TIP3 H270837 0.523 5.240 10.120 -0.5928 -0.2269 -0.4254 3110TIP3 OH270838 4.700 10.956 9.327 0.5070 0.2191 -0.0147 3110TIP3 H170839 4.795 10.954 9.317 0.4227 0.5672 -1.0643 3110TIP3 H270840 4.668 10.893 9.262 0.0031 0.5929 -0.1402 3111TIP3 OH270841 11.730 0.270 2.773 -0.5678 -0.1518 -0.7646 3111TIP3 H170842 11.782 0.270 2.853 -1.9047 1.7224 0.1988 3111TIP3 H270843 11.662 0.204 2.789 0.3344 -1.2321 -1.2400 3112TIP3 OH270844 10.702 0.329 10.675 -0.4272 0.8409 -0.0755 3112TIP3 H170845 10.657 0.264 10.728 0.0288 -0.8829 -1.7052 3112TIP3 H270846 10.657 0.411 10.695 -0.7769 0.1545 2.3225 3113TIP3 OH270847 5.899 4.740 1.464 -0.7363 -0.4135 0.0595 3113TIP3 H170848 5.969 4.717 1.525 -1.3573 -0.7856 0.6427 3113TIP3 H270849 5.919 4.831 1.438 0.2175 -0.6731 -0.1585 3114TIP3 OH270850 2.597 11.884 4.182 1.0443 0.0822 0.5113 3114TIP3 H170851 2.601 11.964 4.130 1.4435 -0.6144 -0.5634 3114TIP3 H270852 2.661 11.825 4.141 1.0913 -0.6229 1.5651 3115TIP3 OH270853 10.398 6.713 0.150 0.0936 0.2748 0.2866 3115TIP3 H170854 10.454 6.637 0.138 0.9220 1.0979 -1.5518 3115TIP3 H270855 10.311 6.677 0.169 0.7197 -1.0711 0.6747 3116TIP3 OH270856 4.362 10.124 8.136 0.1797 -0.3506 0.4549 3116TIP3 H170857 4.448 10.160 8.118 0.5781 -0.3016 2.3137 3116TIP3 H270858 4.377 10.031 8.151 -0.1547 -0.4167 0.4027 3117TIP3 OH270859 9.991 4.197 3.050 -0.4190 -0.1672 -0.1830 3117TIP3 H170860 9.906 4.225 3.015 -1.3248 -0.8225 1.3874 3117TIP3 H270861 9.969 4.148 3.129 1.4675 0.1851 0.5988 3118TIP3 OH270862 1.193 3.484 1.467 -0.4491 0.5876 -0.5713 3118TIP3 H170863 1.194 3.485 1.563 -1.0880 -0.6003 -0.5408 3118TIP3 H270864 1.120 3.542 1.443 -0.4141 0.7290 -0.3424 3119TIP3 OH270865 6.624 2.514 2.328 -0.0899 -0.3517 0.8303 3119TIP3 H170866 6.638 2.439 2.271 0.8984 0.0151 0.5863 3119TIP3 H270867 6.529 2.528 2.326 -0.1145 -0.5895 -0.4083 3120TIP3 OH270868 4.663 7.166 2.118 0.1488 0.1595 0.2335 3120TIP3 H170869 4.616 7.121 2.048 -0.9337 -0.7087 1.4548 3120TIP3 H270870 4.645 7.113 2.196 1.4121 1.0173 1.1500 3121TIP3 OH270871 6.639 11.648 9.207 0.1812 0.6857 -0.0717 3121TIP3 H170872 6.596 11.628 9.124 -0.3894 0.9687 0.1521 3121TIP3 H270873 6.569 11.677 9.264 0.3206 -0.9279 0.9765 3122TIP3 OH270874 9.871 11.330 3.635 0.1385 0.4731 0.3259 3122TIP3 H170875 9.956 11.374 3.639 0.0676 0.6839 -0.4556 3122TIP3 H270876 9.892 11.238 3.651 0.3092 0.7425 1.7567 3123TIP3 OH270877 0.826 10.292 8.878 1.3273 0.2752 -0.0967 3123TIP3 H170878 0.911 10.268 8.914 1.1864 -1.6281 -0.9269 3123TIP3 H270879 0.845 10.339 8.797 1.6374 -1.7680 -1.2689 3124TIP3 OH270880 8.340 11.521 7.968 -0.4757 0.3225 -0.3236 3124TIP3 H170881 8.423 11.476 7.951 -0.9658 -0.8535 0.2877 3124TIP3 H270882 8.353 11.610 7.934 1.0004 0.1346 -0.3016 3125TIP3 OH270883 4.180 10.468 1.352 0.4905 0.0893 -0.1945 3125TIP3 H170884 4.128 10.450 1.430 1.2524 -1.2913 0.0422 3125TIP3 H270885 4.194 10.563 1.353 -1.5515 0.4300 -0.0083 3126TIP3 OH270886 1.511 7.575 7.627 0.4829 0.7055 -0.0433 3126TIP3 H170887 1.607 7.571 7.625 0.4498 -0.8226 -2.7351 3126TIP3 H270888 1.488 7.636 7.557 -0.5539 1.5740 1.0144 3127TIP3 OH270889 3.080 9.441 2.933 -0.0860 0.0431 0.1615 3127TIP3 H170890 3.169 9.404 2.937 -0.1032 -0.1288 -0.7924 3127TIP3 H270891 3.076 9.501 3.006 1.0862 0.6126 -0.2185 3128TIP3 OH270892 8.216 4.428 2.542 0.5194 -0.4812 0.6491 3128TIP3 H170893 8.173 4.346 2.515 -0.8780 0.2068 0.7084 3128TIP3 H270894 8.164 4.497 2.500 2.6704 0.3534 -0.7955 3129TIP3 OH270895 4.452 5.179 4.759 -0.3866 -0.1499 -0.0788 3129TIP3 H170896 4.393 5.249 4.789 -0.5669 0.2842 -1.4107 3129TIP3 H270897 4.460 5.121 4.835 0.8445 2.0025 1.5340 3130TIP3 OH270898 10.878 11.955 7.237 -0.4127 0.2713 0.3615 3130TIP3 H170899 10.938 11.974 7.165 0.5070 1.0705 1.3070 3130TIP3 H270900 10.881 11.860 7.247 1.0928 0.3291 0.6865 3131TIP3 OH270901 1.792 1.407 1.895 -0.7246 0.3564 -0.1610 3131TIP3 H170902 1.818 1.469 1.963 -0.6926 0.2760 -0.0991 3131TIP3 H270903 1.785 1.323 1.941 1.9380 -0.2742 -0.7463 3132TIP3 OH270904 7.181 0.880 0.521 0.5278 0.1096 0.5176 3132TIP3 H170905 7.274 0.867 0.502 0.7363 1.2213 0.7033 3132TIP3 H270906 7.159 0.811 0.584 0.6115 -1.6804 -1.2923 3133TIP3 OH270907 5.847 3.428 10.860 0.1402 -0.4826 0.9424 3133TIP3 H170908 5.805 3.362 10.915 2.1560 -3.0455 -0.3906 3133TIP3 H270909 5.922 3.459 10.911 1.2973 -1.9632 0.2105 3134TIP3 OH270910 4.727 11.793 3.868 0.0388 -0.5330 -0.0562 3134TIP3 H170911 4.645 11.837 3.886 0.0641 -1.4398 2.6274 3134TIP3 H270912 4.710 11.743 3.788 -1.3358 0.8298 -0.6774 3135TIP3 OH270913 1.017 1.792 0.636 0.2377 0.3366 0.2071 3135TIP3 H170914 0.992 1.785 0.728 1.5787 2.1620 0.7816 3135TIP3 H270915 1.055 1.707 0.615 -0.7998 -0.3667 1.0919 3136TIP3 OH270916 8.412 0.238 9.440 0.6321 0.7236 0.1115 3136TIP3 H170917 8.375 0.151 9.432 -0.4655 1.1113 0.8421 3136TIP3 H270918 8.434 0.263 9.350 -1.1338 0.5781 -0.3934 3137TIP3 OH270919 0.147 11.778 6.745 0.1960 0.2471 0.1872 3137TIP3 H170920 0.229 11.824 6.763 0.1285 -0.2241 1.8019 3137TIP3 H270921 0.151 11.760 6.651 2.4345 -0.6532 0.3793 3138TIP3 OH270922 9.892 2.274 10.753 -0.4305 0.9775 0.1645 3138TIP3 H170923 9.903 2.205 10.688 0.2379 0.1681 1.1157 3138TIP3 H270924 9.975 2.322 10.752 0.3506 -0.2179 1.7132 3139TIP3 OH270925 4.442 5.426 10.004 -0.3888 0.0730 -0.0944 3139TIP3 H170926 4.536 5.405 9.997 -0.0695 1.3850 0.0864 3139TIP3 H270927 4.439 5.499 10.066 -1.5389 0.0507 -0.1151 3140TIP3 OH270928 1.276 3.878 7.591 -0.5003 0.3175 0.1457 3140TIP3 H170929 1.282 3.797 7.641 0.5589 1.4058 1.9004 3140TIP3 H270930 1.365 3.913 7.592 -0.6608 0.8953 -1.6820 3141TIP3 OH270931 0.072 6.117 2.632 -0.5404 0.3375 -0.3932 3141TIP3 H170932 0.092 6.058 2.558 0.4600 -0.0115 0.1297 3141TIP3 H270933 12.165 6.077 2.675 -0.9386 0.3754 -1.0379 3142TIP3 OH270934 5.335 2.880 3.181 -0.1462 -0.6523 -0.4237 3142TIP3 H170935 5.377 2.947 3.128 1.1983 0.6243 2.0749 3142TIP3 H270936 5.342 2.800 3.129 0.6312 0.5899 -2.3249 3143TIP3 OH270937 0.821 12.142 2.948 -0.6679 0.0447 -0.2620 3143TIP3 H170938 0.745 12.084 2.946 -0.3565 -0.4424 1.0511 3143TIP3 H270939 0.896 12.083 2.949 -0.3361 0.4603 0.7681 3144TIP3 OH270940 10.135 9.549 2.736 0.3876 0.3732 -0.4182 3144TIP3 H170941 10.087 9.622 2.776 2.2104 1.4802 -0.1215 3144TIP3 H270942 10.116 9.475 2.793 0.1321 1.1034 0.4832 3145TIP3 OH270943 9.500 8.482 1.426 0.0830 0.2787 0.1421 3145TIP3 H170944 9.488 8.534 1.346 -1.1617 -0.1199 0.0496 3145TIP3 H270945 9.414 8.483 1.468 1.3761 3.1043 3.1434 3146TIP3 OH270946 11.372 6.072 8.473 0.3036 0.4359 -0.4121 3146TIP3 H170947 11.435 6.094 8.542 0.1237 0.3826 -0.2311 3146TIP3 H270948 11.288 6.065 8.518 -0.1079 1.9739 -0.8792 3147TIP3 OH270949 8.614 0.455 2.031 -0.2438 -0.3700 0.0044 3147TIP3 H170950 8.605 0.541 1.991 0.1923 -0.8810 -1.2629 3147TIP3 H270951 8.707 0.433 2.019 0.1694 -0.0905 2.3115 3148TIP3 OH270952 4.598 9.464 2.240 -0.0735 -0.1933 -0.3797 3148TIP3 H170953 4.674 9.515 2.214 0.4309 -2.3642 -3.7094 3148TIP3 H270954 4.523 9.515 2.210 0.1733 0.6335 0.3747 3149TIP3 OH270955 4.233 7.778 10.271 0.1020 0.1467 0.0193 3149TIP3 H170956 4.293 7.787 10.196 -2.0643 0.0468 -1.8389 3149TIP3 H270957 4.216 7.867 10.299 1.0300 0.1803 0.4991 3150TIP3 OH270958 3.012 0.397 10.056 -0.2308 0.6629 -0.3144 3150TIP3 H170959 2.947 0.346 10.104 -0.9304 -0.5048 -2.3770 3150TIP3 H270960 2.961 0.445 9.990 0.9076 0.1642 -1.6100 3151TIP3 OH270961 0.067 3.168 10.003 -0.4877 -0.5144 -0.0674 3151TIP3 H170962 0.064 3.151 9.909 0.3639 -0.6827 -0.0735 3151TIP3 H270963 0.154 3.205 10.018 -0.8201 0.0349 0.5718 3152TIP3 OH270964 2.690 0.873 2.698 0.0705 0.0221 0.0226 3152TIP3 H170965 2.677 0.904 2.609 -1.7679 -0.1975 0.1838 3152TIP3 H270966 2.781 0.842 2.700 1.5539 3.7871 -0.5970 3153TIP3 OH270967 2.860 11.941 10.736 -0.2864 0.1523 0.2232 3153TIP3 H170968 2.872 11.994 10.657 -1.0683 -1.0759 -0.7594 3153TIP3 H270969 2.774 11.967 10.769 0.9607 2.2952 2.0126 3154TIP3 OH270970 0.533 0.450 0.555 -0.3057 0.1019 0.0633 3154TIP3 H170971 0.578 0.392 0.617 0.2226 0.3500 -0.0848 3154TIP3 H270972 0.582 0.532 0.559 0.3300 -0.1726 -1.3806 3155TIP3 OH270973 9.879 9.391 0.632 -0.3524 0.0003 -0.4850 3155TIP3 H170974 9.854 9.411 0.542 0.4058 0.8844 -0.5099 3155TIP3 H270975 9.892 9.296 0.632 0.8728 0.1366 -1.6403 3156TIP3 OH270976 11.066 9.697 7.542 0.1335 -0.3372 0.0527 3156TIP3 H170977 11.112 9.648 7.610 -0.1270 -1.0359 -0.2627 3156TIP3 H270978 11.101 9.786 7.548 -1.1505 0.0882 2.2698 3157TIP3 OH270979 11.478 1.082 8.415 0.7313 -0.3209 0.0914 3157TIP3 H170980 11.403 1.140 8.428 -0.3022 -1.7047 0.6128 3157TIP3 H270981 11.553 1.140 8.406 -0.1955 1.0582 1.0176 3158TIP3 OH270982 0.742 9.003 9.703 -0.1060 -0.3942 -0.0467 3158TIP3 H170983 0.699 8.953 9.773 0.1711 -1.4123 -0.5766 3158TIP3 H270984 0.741 9.093 9.734 1.4916 -1.0135 2.0446 3159TIP3 OH270985 10.196 7.505 10.009 0.5189 -0.2299 -0.1038 3159TIP3 H170986 10.134 7.571 9.981 2.6246 1.5064 -0.9806 3159TIP3 H270987 10.153 7.460 10.082 -1.6100 1.0424 -0.5078 3160TIP3 OH270988 5.417 10.845 0.764 -0.0070 -0.6175 -0.4264 3160TIP3 H170989 5.369 10.769 0.797 -0.4252 -0.8680 -1.5563 3160TIP3 H270990 5.380 10.860 0.677 0.4313 0.5637 -0.4259 3161TIP3 OH270991 4.936 5.903 10.252 0.4318 -0.3154 0.1126 3161TIP3 H170992 4.973 5.965 10.314 1.7791 -0.3206 -0.6429 3161TIP3 H270993 5.013 5.862 10.211 -0.4225 -0.4132 -1.4377 3162TIP3 OH270994 10.889 0.164 9.995 -0.0861 0.7028 0.7156 3162TIP3 H170995 10.871 0.236 10.055 -1.3745 2.2074 -1.3456 3162TIP3 H270996 10.945 0.203 9.927 -2.4703 0.4482 -1.5526 3163TIP3 OH270997 10.307 0.336 10.376 0.8223 0.1125 -0.2492 3163TIP3 H170998 10.265 0.301 10.454 -0.3057 -1.3386 -1.4438 3163TIP3 H270999 10.399 0.345 10.400 0.8853 -2.2348 0.6581 3164TIP3 OH271000 2.474 4.845 10.096 0.4073 -0.0460 -0.5970 3164TIP3 H171001 2.477 4.778 10.028 -0.0937 -1.7917 1.0046 3164TIP3 H271002 2.389 4.834 10.137 1.0008 0.3865 0.8249 3165TIP3 OH271003 9.067 5.756 10.797 -0.2464 -0.1039 -0.1000 3165TIP3 H171004 9.022 5.711 10.725 -1.3966 0.5049 0.2136 3165TIP3 H271005 9.043 5.848 10.786 0.3675 0.1398 0.4996 3166TIP3 OH271006 11.675 9.340 1.774 -0.2748 0.2064 -0.1700 3166TIP3 H171007 11.683 9.245 1.786 -1.3244 0.1589 0.2357 3166TIP3 H271008 11.640 9.371 1.858 2.5870 1.3273 0.7169 3167TIP3 OH271009 0.327 4.981 10.921 0.5382 -0.5809 0.1904 3167TIP3 H171010 0.371 4.960 10.839 0.2411 -0.8107 0.0884 3167TIP3 H271011 0.320 4.897 10.967 -1.7028 -0.9698 -0.7305 3168TIP3 OH271012 5.321 5.714 10.585 -0.1174 0.3105 -0.3183 3168TIP3 H171013 5.381 5.783 10.613 0.6695 -0.6842 0.4978 3168TIP3 H271014 5.304 5.734 10.493 1.1706 0.8217 -0.4671 3169TIP3 OH271015 6.099 5.539 1.204 0.2364 0.4747 0.1108 3169TIP3 H171016 6.028 5.523 1.266 1.3478 -2.3999 0.7633 3169TIP3 H271017 6.059 5.525 1.118 -0.1872 -0.3090 0.4291 3170TIP3 OH271018 7.716 8.135 1.445 -0.5606 -0.3570 -0.1143 3170TIP3 H171019 7.732 8.061 1.386 0.1748 -0.9268 0.7646 3170TIP3 H271020 7.683 8.204 1.388 3.1058 0.2369 -1.8100 3171TIP3 OH271021 3.955 6.620 10.018 0.0734 0.2795 -0.0134 3171TIP3 H171022 3.940 6.700 10.068 2.4025 0.7114 0.0991 3171TIP3 H271023 3.986 6.652 9.933 1.1121 -0.4855 0.0676 3172TIP3 OH271024 6.370 2.916 0.816 -0.1811 -0.2989 0.2804 3172TIP3 H171025 6.412 3.001 0.832 0.5581 -0.7808 0.9725 3172TIP3 H271026 6.428 2.871 0.756 0.4340 -1.0546 1.4116 3173TIP3 OH271027 9.071 3.630 8.568 0.0771 -0.0788 0.6371 3173TIP3 H171028 9.012 3.589 8.632 -0.2156 -1.1062 -0.2605 3173TIP3 H271029 9.019 3.637 8.489 0.8279 0.0033 0.1436 3174TIP3 OH271030 0.742 10.251 8.116 0.0561 -0.0597 0.6854 3174TIP3 H171031 0.686 10.184 8.155 -1.5270 -0.2194 -1.6166 3174TIP3 H271032 0.689 10.331 8.121 0.5592 0.2890 0.4910 3175TIP3 OH271033 0.296 0.012 9.941 -0.0292 -0.5703 0.1245 3175TIP3 H171034 0.201 0.022 9.931 0.0753 -0.0420 -0.4110 3175TIP3 H271035 0.327 12.159 9.853 0.3284 -0.9479 0.3365 3176TIP3 OH271036 6.321 6.609 10.781 -0.0411 -0.1842 0.1888 3176TIP3 H171037 6.369 6.533 10.813 2.6625 1.1605 -0.4347 3176TIP3 H271038 6.288 6.582 10.695 1.4018 -0.5097 -0.2912 3177TIP3 OH271039 3.016 12.061 2.491 0.5029 -0.3792 0.3578 3177TIP3 H171040 3.073 12.133 2.466 -0.3884 -0.0546 -0.8091 3177TIP3 H271041 2.942 12.067 2.432 -0.4001 -1.2388 1.3532 3178TIP3 OH271042 7.475 2.984 9.536 0.0726 -0.2948 -0.3907 3178TIP3 H171043 7.528 2.960 9.613 -0.4851 0.0336 0.1072 3178TIP3 H271044 7.415 3.051 9.569 1.4799 1.7038 -1.6942 3179TIP3 OH271045 10.455 0.756 0.794 -0.4451 0.8691 -0.5704 3179TIP3 H171046 10.528 0.754 0.731 0.7487 0.1669 0.7795 3179TIP3 H271047 10.412 0.671 0.782 -0.0477 0.6184 -0.2767 3180TIP3 OH271048 5.142 5.734 2.070 0.3023 -0.1645 -0.0082 3180TIP3 H171049 5.122 5.672 2.139 -0.6812 0.7281 0.5476 3180TIP3 H271050 5.135 5.684 1.989 0.7766 -1.0570 0.4894 3181TIP3 OH271051 4.641 10.795 2.680 0.0688 0.4525 0.2395 3181TIP3 H171052 4.634 10.700 2.673 -0.9426 0.5879 -1.1600 3181TIP3 H271053 4.576 10.819 2.746 0.5498 0.1646 0.8314 3182TIP3 OH271054 11.006 2.045 10.408 0.0582 0.2536 0.4601 3182TIP3 H171055 11.053 2.098 10.343 -0.2586 0.1914 0.1795 3182TIP3 H271056 10.979 2.108 10.475 -1.4344 0.6876 -0.5060 3183TIP3 OH271057 3.991 2.487 8.518 -0.1762 0.2412 -0.1057 3183TIP3 H171058 3.941 2.455 8.443 -0.3943 -0.3938 0.2957 3183TIP3 H271059 4.014 2.577 8.496 -2.1778 0.8360 0.0218 3184TIP3 OH271060 5.816 4.556 11.031 -0.3728 -0.0519 0.2490 3184TIP3 H171061 5.912 4.561 11.040 0.0651 1.6181 -3.6300 3184TIP3 H271062 5.786 4.527 0.050 3.6182 -0.9581 1.5487 3185TIP3 OH271063 5.244 3.902 1.708 -0.4838 0.5813 0.4759 3185TIP3 H171064 5.216 3.952 1.631 -0.1806 0.0720 0.0328 3185TIP3 H271065 5.331 3.935 1.728 -0.7185 0.9889 0.8426 3186TIP3 OH271066 8.876 8.293 1.549 0.5020 0.5700 0.0195 3186TIP3 H171067 8.864 8.304 1.455 -1.7094 1.6498 0.3700 3186TIP3 H271068 8.879 8.383 1.583 -1.2175 0.2256 1.2097 3187TIP3 OH271069 2.824 2.684 8.057 0.0166 -0.2730 -0.2949 3187TIP3 H171070 2.904 2.651 8.097 0.5725 0.5478 -0.7236 3187TIP3 H271071 2.754 2.637 8.103 0.6876 -0.1819 0.8442 3188TIP3 OH271072 10.258 4.513 10.241 0.1128 -0.0850 -0.1146 3188TIP3 H171073 10.346 4.545 10.262 0.2016 -0.5091 0.1585 3188TIP3 H271074 10.245 4.540 10.150 -0.2224 1.6248 0.3943 3189TIP3 OH271075 5.013 1.626 3.433 -0.1603 0.7473 0.0700 3189TIP3 H171076 5.081 1.694 3.429 0.6179 -0.0472 -0.7202 3189TIP3 H271077 4.962 1.638 3.354 0.8369 -0.4187 -0.7937 3190TIP3 OH271078 1.875 2.083 10.755 -0.1450 0.3327 0.5790 3190TIP3 H171079 1.852 2.172 10.781 -0.6458 0.3312 0.1485 3190TIP3 H271080 1.880 2.035 10.838 -1.7300 0.3299 0.6991 3191TIP3 OH271081 8.281 7.786 1.741 0.2992 -0.4322 -0.1701 3191TIP3 H171082 8.358 7.729 1.734 0.5834 0.1153 -2.4587 3191TIP3 H271083 8.316 7.870 1.771 0.3104 -0.6529 0.4519 3192TIP3 OH271084 5.970 5.102 10.046 0.7740 0.2051 0.4657 3192TIP3 H171085 5.962 5.028 9.985 0.8417 -0.4649 1.2487 3192TIP3 H271086 5.885 5.106 10.090 0.5840 0.9499 0.0351 3193TIP3 OH271087 4.002 9.525 0.565 -0.0699 0.4238 0.0677 3193TIP3 H171088 4.095 9.503 0.566 -0.1433 0.1339 1.1619 3193TIP3 H271089 3.995 9.603 0.621 -0.4166 0.7850 -0.4599 3194TIP3 OH271090 2.496 10.354 10.884 -1.2296 -0.0439 0.2202 3194TIP3 H171091 2.432 10.354 10.813 -0.1718 -0.3230 -0.7779 3194TIP3 H271092 2.500 10.263 10.913 -1.2010 -0.0558 0.1799 3195TIP3 OH271093 5.603 2.311 9.304 -0.9072 0.1397 -0.3598 3195TIP3 H171094 5.587 2.337 9.395 -1.7360 1.2156 -0.7931 3195TIP3 H271095 5.642 2.224 9.311 2.1355 1.4464 1.1910 3196TIP3 OH271096 10.254 5.825 7.848 -0.7576 0.6021 -0.2554 3196TIP3 H171097 10.183 5.845 7.788 -0.5892 0.3906 -0.5284 3196TIP3 H271098 10.322 5.785 7.792 -0.2438 1.2136 -0.0851 3197TIP3 OH271099 0.189 7.925 8.611 0.0248 0.4886 0.4272 3197TIP3 H171100 0.097 7.948 8.615 0.3945 1.9754 0.9732 3197TIP3 H271101 0.219 7.957 8.526 0.1731 0.5531 0.5029 3198TIP3 OH271102 2.208 4.968 3.173 0.6075 -0.1271 0.5572 3198TIP3 H171103 2.168 5.044 3.215 2.0228 1.9684 -1.6012 3198TIP3 H271104 2.274 5.005 3.114 1.5204 -3.0663 -0.4692 3199TIP3 OH271105 11.627 2.000 1.673 0.2673 -0.7667 -0.0279 3199TIP3 H171106 11.558 1.984 1.608 0.4873 -0.3764 -0.3665 3199TIP3 H271107 11.680 1.921 1.672 -0.3069 -1.1676 0.4058 3200TIP3 OH271108 9.875 2.647 11.036 0.0259 0.0442 -0.1311 3200TIP3 H171109 9.785 2.669 11.060 -0.5644 -0.3781 -1.8161 3200TIP3 H271110 9.928 2.718 0.006 -0.9721 0.1613 1.0964 3201TIP3 OH271111 1.928 2.668 3.613 -0.0142 0.5295 -0.1726 3201TIP3 H171112 1.974 2.587 3.592 0.4461 0.4724 1.0074 3201TIP3 H271113 1.896 2.655 3.702 -0.1396 1.5617 -0.0572 3202TIP3 OH271114 11.835 4.466 8.351 -0.5452 0.5232 0.5007 3202TIP3 H171115 11.806 4.440 8.263 -0.9213 2.6629 -0.0583 3202TIP3 H271116 11.930 4.458 8.348 -0.4595 1.5450 -0.4827 3203TIP3 OH271117 5.221 5.078 1.548 0.0696 1.2936 -0.0148 3203TIP3 H171118 5.187 5.128 1.623 0.4621 -0.8943 1.7136 3203TIP3 H271119 5.279 5.013 1.587 0.8033 0.4691 -2.3168 3204TIP3 OH271120 7.442 6.010 8.914 -0.1721 0.1735 0.9050 3204TIP3 H171121 7.487 6.065 8.849 -1.0803 0.7780 0.7678 3204TIP3 H271122 7.496 5.932 8.920 0.5489 0.6018 0.2669 3205TIP3 OH271123 2.839 1.855 3.036 0.3728 0.1808 -0.4101 3205TIP3 H171124 2.835 1.879 2.944 -0.4909 -0.8714 -0.6815 3205TIP3 H271125 2.747 1.844 3.061 0.6145 0.1572 0.4851 3206TIP3 OH271126 3.979 5.586 4.117 -0.3716 0.8586 0.1832 3206TIP3 H171127 3.917 5.643 4.071 -2.0737 1.9331 3.4913 3206TIP3 H271128 4.009 5.638 4.192 0.6911 -1.4105 1.4416 3207TIP3 OH271129 4.450 10.887 1.820 0.4659 -0.4104 -0.8240 3207TIP3 H171130 4.512 10.959 1.824 -0.7173 0.7035 -1.7213 3207TIP3 H271131 4.457 10.844 1.905 1.0699 0.8796 -0.1994 3208TIP3 OH271132 7.141 10.342 10.748 -0.3384 0.2535 -0.2648 3208TIP3 H171133 7.170 10.267 10.695 0.2811 0.4611 -0.2288 3208TIP3 H271134 7.049 10.324 10.765 -0.4660 0.0153 -1.1355 3209TIP3 OH271135 7.376 3.556 1.595 -0.3122 0.6900 0.5014 3209TIP3 H171136 7.344 3.485 1.538 0.1193 0.0267 1.0635 3209TIP3 H271137 7.354 3.636 1.548 1.0467 0.1478 -1.1978 3210TIP3 OH271138 4.221 7.986 3.010 0.4944 0.6360 0.0594 3210TIP3 H171139 4.131 7.956 3.022 1.0763 -1.7895 -0.8695 3210TIP3 H271140 4.222 8.021 2.921 0.6695 -0.3894 -0.3630 3211TIP3 OH271141 10.031 8.211 9.023 0.0367 0.2630 0.2116 3211TIP3 H171142 9.971 8.268 9.070 -0.3149 0.5573 -0.5735 3211TIP3 H271143 10.117 8.253 9.031 -0.1459 0.6813 -0.0068 3212TIP3 OH271144 6.794 11.576 1.931 0.1926 0.2066 0.1889 3212TIP3 H171145 6.719 11.597 1.876 0.6369 0.2816 -0.4016 3212TIP3 H271146 6.870 11.592 1.875 0.6210 -0.7299 0.4782 3213TIP3 OH271147 6.730 1.112 9.518 0.3553 -0.1490 0.0755 3213TIP3 H171148 6.771 1.184 9.566 -1.7747 -0.1486 2.0625 3213TIP3 H271149 6.639 1.112 9.548 0.4636 -4.2842 0.9246 3214TIP3 OH271150 8.945 7.578 0.450 0.4354 -0.6026 0.4134 3214TIP3 H171151 8.993 7.661 0.445 -3.7837 2.1787 1.1221 3214TIP3 H271152 8.973 7.539 0.533 0.4930 1.5684 1.4846 3215TIP3 OH271153 11.635 1.329 8.620 0.2767 0.3078 -0.1807 3215TIP3 H171154 11.683 1.253 8.653 0.1886 -0.1886 -1.1670 3215TIP3 H271155 11.683 1.404 8.654 3.9222 -0.0384 -3.8266 3216TIP3 OH271156 7.076 4.792 10.732 -0.0538 -0.2519 -0.1148 3216TIP3 H171157 7.069 4.812 10.639 2.8556 -0.5216 -0.4630 3216TIP3 H271158 7.082 4.878 10.774 0.1924 -0.1573 -0.3413 3217TIP3 OH271159 9.430 9.468 2.021 -0.1248 -0.1393 0.6284 3217TIP3 H171160 9.434 9.515 1.938 -0.2468 -0.2817 0.5420 3217TIP3 H271161 9.493 9.514 2.078 1.5066 -1.2880 -0.1704 3218TIP3 OH271162 2.870 2.719 2.845 -0.5846 -0.2631 -0.3005 3218TIP3 H171163 2.850 2.804 2.804 1.8016 0.7266 0.4159 3218TIP3 H271164 2.908 2.667 2.774 0.0039 0.0834 -0.2470 3219TIP3 OH271165 9.454 2.036 7.533 -0.6568 -0.2362 0.7272 3219TIP3 H171166 9.465 1.954 7.485 -0.3575 0.1756 0.0812 3219TIP3 H271167 9.362 2.059 7.520 0.1562 1.8113 -2.9167 3220TIP3 OH271168 0.003 7.278 10.439 0.1322 0.3503 0.5449 3220TIP3 H171169 12.085 7.289 10.397 0.4630 1.6785 0.1643 3220TIP3 H271170 0.033 7.192 10.410 -1.0361 -0.0967 0.6193 3221TIP3 OH271171 3.478 4.578 3.497 0.0883 0.4166 0.2201 3221TIP3 H171172 3.425 4.658 3.497 0.0860 0.4245 -0.4011 3221TIP3 H271173 3.562 4.606 3.533 -0.3673 0.3681 1.3568 3222TIP3 OH271174 5.325 4.318 1.882 -0.2876 0.0687 0.3213 3222TIP3 H171175 5.349 4.308 1.790 -0.6624 0.2139 0.2066 3222TIP3 H271176 5.408 4.311 1.930 -0.3300 -2.3242 0.1660 3223TIP3 OH271177 12.096 4.564 3.013 0.2810 -1.0680 -0.0176 3223TIP3 H171178 12.009 4.526 3.003 0.2371 -0.9439 -0.1107 3223TIP3 H271179 12.155 4.488 3.016 0.2140 -1.1403 -0.4069 3224TIP3 OH271180 9.207 10.474 7.240 0.4820 -0.1129 0.4940 3224TIP3 H171181 9.237 10.501 7.153 -1.4329 0.3229 -0.0730 3224TIP3 H271182 9.260 10.526 7.301 1.2776 0.1797 -0.4237 3225TIP3 OH271183 6.739 4.882 1.444 -0.7143 0.0940 -0.4406 3225TIP3 H171184 6.743 4.962 1.497 0.4297 0.4161 -0.9926 3225TIP3 H271185 6.669 4.830 1.485 2.1857 -1.1623 3.5283 3226TIP3 OH271186 2.619 9.833 0.903 -0.1342 -0.4265 -0.3428 3226TIP3 H171187 2.699 9.798 0.941 -0.5765 0.5137 1.6095 3226TIP3 H271188 2.614 9.923 0.937 -2.2637 -0.6367 0.0191 3227TIP3 OH271189 5.996 7.391 2.881 0.3200 -0.5984 0.1726 3227TIP3 H171190 6.029 7.315 2.929 0.1310 0.3254 1.8049 3227TIP3 H271191 5.928 7.428 2.937 0.2600 0.6629 -0.6924 3228TIP3 OH271192 10.243 0.799 8.469 0.1953 -0.1859 -0.0114 3228TIP3 H171193 10.156 0.827 8.498 0.1414 0.0482 -0.3876 3228TIP3 H271194 10.259 0.851 8.390 1.3285 0.8943 0.8982 3229TIP3 OH271195 11.609 5.785 8.295 0.3026 -0.0921 -0.0475 3229TIP3 H171196 11.689 5.794 8.347 1.5071 1.4643 -2.0419 3229TIP3 H271197 11.625 5.837 8.217 -3.0590 1.1165 -0.1053 3230TIP3 OH271198 2.370 1.642 2.697 -0.2511 0.8286 -0.3856 3230TIP3 H171199 2.423 1.712 2.736 -0.4772 0.2474 1.0512 3230TIP3 H271200 2.279 1.670 2.711 -0.3510 0.0444 0.6505 3231TIP3 OH271201 8.971 1.265 2.829 0.2218 0.7444 0.2709 3231TIP3 H171202 8.884 1.255 2.790 0.4641 -0.1650 -0.0838 3231TIP3 H271203 8.968 1.348 2.876 -1.3380 0.0334 1.5319 3232TIP3 OH271204 0.420 6.141 0.496 0.2855 0.1788 0.5551 3232TIP3 H171205 0.421 6.104 0.408 0.0913 0.5738 0.3830 3232TIP3 H271206 0.488 6.208 0.495 0.6957 -0.2300 0.8913 3233TIP3 OH271207 5.752 2.981 10.798 0.5666 0.1660 0.0103 3233TIP3 H171208 5.838 2.994 10.838 1.0632 -2.9794 0.2130 3233TIP3 H271209 5.693 2.970 10.872 1.0683 -3.2632 0.0377 3234TIP3 OH271210 4.321 7.519 0.533 0.7144 -0.1622 0.0669 3234TIP3 H171211 4.252 7.452 0.535 0.4387 0.1205 0.1281 3234TIP3 H271212 4.329 7.547 0.624 -0.2444 0.9653 -0.1670 3235TIP3 OH271213 2.860 1.196 7.120 -0.0797 -0.1612 -0.2826 3235TIP3 H171214 2.825 1.261 7.181 2.6284 0.6452 0.5438 3235TIP3 H271215 2.788 1.134 7.107 -0.9603 -0.1618 3.4193 3236TIP3 OH271216 9.877 1.818 6.855 0.3807 -0.5144 -1.0330 3236TIP3 H171217 9.794 1.775 6.830 -1.1010 -0.0484 2.5092 3236TIP3 H271218 9.932 1.746 6.886 1.3963 -0.8128 -3.3137 3237TIP3 OH271219 7.842 11.461 3.958 -0.0288 -0.3846 0.1329 3237TIP3 H171220 7.858 11.533 3.897 1.5864 -2.0818 -1.5986 3237TIP3 H271221 7.927 11.447 4.000 -0.3867 -1.0859 0.6281 3238TIP3 OH271222 11.491 8.157 9.095 -0.2487 0.1316 -0.1963 3238TIP3 H171223 11.429 8.168 9.024 0.8404 0.7825 -1.0846 3238TIP3 H271224 11.561 8.103 9.057 0.1127 0.0758 0.5266 3239TIP3 OH271225 2.605 1.880 3.162 0.3442 -0.0865 0.3794 3239TIP3 H171226 2.558 1.963 3.158 2.1487 0.9313 -1.3919 3239TIP3 H271227 2.539 1.814 3.143 -0.1963 1.4000 -3.9204 3240TIP3 OH271228 1.537 5.225 8.378 0.1119 -0.5309 -0.4279 3240TIP3 H171229 1.497 5.166 8.314 -0.3245 0.2718 -0.9267 3240TIP3 H271230 1.607 5.174 8.418 1.0985 -0.7578 -2.3050 3241TIP3 OH271231 9.784 11.107 0.434 0.5570 -0.7965 0.4798 3241TIP3 H171232 9.753 11.159 0.509 0.2012 -0.0732 -0.1479 3241TIP3 H271233 9.876 11.089 0.453 1.0163 1.0781 0.1709 3242TIP3 OH271234 4.352 5.832 1.728 -0.3786 0.1677 0.1495 3242TIP3 H171235 4.415 5.886 1.775 1.8812 -1.7799 -0.4406 3242TIP3 H271236 4.363 5.855 1.636 -1.4895 0.7058 0.1294 3243TIP3 OH271237 8.427 9.138 0.915 -1.0746 -0.5576 0.0162 3243TIP3 H171238 8.469 9.052 0.918 0.8362 0.3260 0.2896 3243TIP3 H271239 8.358 9.134 0.981 -0.4776 -1.6107 0.6045 3244TIP3 OH271240 2.263 10.030 0.539 -0.2949 -0.6546 0.2128 3244TIP3 H171241 2.300 10.113 0.510 -1.7236 0.2911 0.9724 3244TIP3 H271242 2.229 9.989 0.460 -0.5056 -0.0288 -0.0209 3245TIP3 OH271243 1.930 4.290 0.599 -0.2187 0.4845 -0.3965 3245TIP3 H171244 1.962 4.380 0.603 0.0318 0.3641 0.5078 3245TIP3 H271245 1.982 4.248 0.531 -0.0776 0.9231 -0.5597 3246TIP3 OH271246 10.754 2.283 1.694 -0.6375 1.1202 -0.0561 3246TIP3 H171247 10.785 2.371 1.673 0.8952 0.6344 0.0290 3246TIP3 H271248 10.832 2.227 1.685 -1.0325 0.1294 2.0554 3247TIP3 OH271249 2.723 3.096 8.988 0.3299 0.1366 0.2241 3247TIP3 H171250 2.816 3.114 8.997 0.2257 0.0982 1.4875 3247TIP3 H271251 2.683 3.135 9.066 -0.4109 -1.9544 0.9501 3248TIP3 OH271252 7.816 8.316 0.479 0.3362 -0.1383 -0.5587 3248TIP3 H171253 7.762 8.390 0.452 -1.3620 -1.1263 0.0228 3248TIP3 H271254 7.863 8.347 0.556 0.0166 0.4848 -0.6082 3249TIP3 OH271255 11.579 1.323 2.129 0.4335 -0.3709 -0.1417 3249TIP3 H171256 11.539 1.240 2.156 0.0764 -0.4251 -0.8337 3249TIP3 H271257 11.506 1.376 2.098 0.6932 0.1211 0.0809 3250TIP3 OH271258 6.459 11.619 7.564 -0.3127 0.2821 0.0604 3250TIP3 H171259 6.457 11.714 7.575 -1.6540 0.4232 -1.1533 3250TIP3 H271260 6.375 11.597 7.525 -0.4623 -1.5590 1.2798 3251TIP3 OH271261 8.366 5.829 8.975 -0.0214 -0.3923 0.2006 3251TIP3 H171262 8.327 5.772 8.909 -0.1789 -0.5053 0.3893 3251TIP3 H271263 8.458 5.834 8.952 0.2193 -1.6549 0.8495 3252TIP3 OH271264 5.725 8.283 10.363 0.5610 -0.6968 -0.3411 3252TIP3 H171265 5.773 8.363 10.341 -0.4041 -0.7230 -2.8259 3252TIP3 H271266 5.673 8.307 10.440 0.8083 0.8410 -0.6135 3253TIP3 OH271267 2.227 9.485 1.842 0.1557 0.1872 0.1423 3253TIP3 H171268 2.219 9.569 1.887 -1.0070 0.7825 -1.0841 3253TIP3 H271269 2.310 9.490 1.795 0.7246 0.0925 1.0992 3254TIP3 OH271270 2.137 5.033 10.403 0.1232 -0.0014 0.0788 3254TIP3 H171271 2.117 5.097 10.335 -1.4196 0.6290 1.0944 3254TIP3 H271272 2.076 5.052 10.474 0.7940 -1.4989 1.1166 3255TIP3 OH271273 6.882 1.608 10.823 0.0822 0.3403 0.3717 3255TIP3 H171274 6.914 1.545 10.758 1.1364 0.7525 0.4704 3255TIP3 H271275 6.959 1.627 10.877 -0.3900 1.2261 0.7409 3256TIP3 OH271276 3.743 1.090 0.173 0.1495 0.1279 -0.2599 3256TIP3 H171277 3.716 1.079 0.081 -0.1032 0.4287 -0.2212 3256TIP3 H271278 3.835 1.064 0.174 0.1714 0.1877 -0.6109 3257TIP3 OH271279 0.419 10.586 1.781 -0.2397 0.1204 0.2902 3257TIP3 H171280 0.425 10.512 1.721 2.0400 -0.0903 0.6961 3257TIP3 H271281 0.345 10.637 1.748 0.1157 -0.6656 -1.8965 3258TIP3 OH271282 11.004 11.265 2.606 0.2357 -0.1587 -0.5694 3258TIP3 H171283 10.996 11.175 2.639 0.5214 -0.4174 -1.1764 3258TIP3 H271284 11.063 11.257 2.531 -0.4801 0.3946 -1.2063 3259TIP3 OH271285 3.652 3.294 8.831 -0.2417 0.5638 -0.2429 3259TIP3 H171286 3.593 3.264 8.762 -0.5569 0.7682 -0.0631 3259TIP3 H271287 3.728 3.236 8.825 -0.9207 -0.3950 0.2147 3260TIP3 OH271288 9.945 1.703 10.071 -0.2973 0.4560 -0.6942 3260TIP3 H171289 9.909 1.628 10.024 0.9388 -0.0041 -0.9270 3260TIP3 H271290 10.001 1.747 10.007 0.1551 0.7300 -0.1209 3261TIP3 OH271291 2.068 10.155 10.421 0.1029 0.0694 -0.2813 3261TIP3 H171292 2.144 10.163 10.363 -1.1201 1.1071 -1.8454 3261TIP3 H271293 2.037 10.065 10.408 -0.7011 0.5510 -2.0361 3262TIP3 OH271294 11.032 7.667 0.316 0.3133 0.9902 -0.6635 3262TIP3 H171295 11.087 7.677 0.238 -0.3919 -1.1886 -1.5072 3262TIP3 H271296 11.085 7.613 0.375 0.6010 2.1343 0.1632 3263TIP3 OH271297 1.047 1.782 1.680 0.2129 -0.3548 0.2156 3263TIP3 H171298 1.126 1.733 1.658 -0.5094 -1.0403 -0.9470 3263TIP3 H271299 1.023 1.826 1.598 0.2050 1.0729 0.9390 3264TIP3 OH271300 1.483 10.008 9.999 -0.2321 -0.2715 0.1829 3264TIP3 H171301 1.426 9.993 9.923 0.0761 0.3967 -0.1907 3264TIP3 H271302 1.448 10.087 10.039 1.1852 0.9161 -0.8018 3265TIP3 OH271303 1.135 1.396 10.765 -0.4550 -0.0668 -0.3725 3265TIP3 H171304 1.231 1.401 10.767 -0.5063 1.4109 -0.7453 3265TIP3 H271305 1.116 1.341 10.689 0.1003 -0.8748 0.0611 3266TIP3 OH271306 5.273 9.252 8.509 0.0306 -0.3175 -0.1610 3266TIP3 H171307 5.289 9.335 8.464 0.8666 -0.3491 0.0504 3266TIP3 H271308 5.339 9.250 8.579 -0.8794 -0.5166 0.7217 3267TIP3 OH271309 7.437 2.343 7.966 -0.1086 -0.2926 0.2660 3267TIP3 H171310 7.358 2.389 7.994 0.2698 -0.7402 2.1826 3267TIP3 H271311 7.412 2.251 7.965 0.3631 -0.4278 0.7907 3268TIP3 OH271312 5.539 9.685 8.316 -0.4506 0.2065 0.1048 3268TIP3 H171313 5.633 9.696 8.330 -0.4402 0.7136 -0.2988 3268TIP3 H271314 5.518 9.751 8.249 -0.9400 -0.4381 -0.3897 3269TIP3 OH271315 1.611 4.270 9.866 0.1840 0.2108 -0.2807 3269TIP3 H171316 1.681 4.225 9.819 -0.7974 -3.1748 1.1811 3269TIP3 H271317 1.639 4.270 9.958 -2.0582 -2.3673 0.5581 3270TIP3 OH271318 7.312 11.682 0.179 -0.6666 0.2583 0.4739 3270TIP3 H171319 7.295 11.596 0.217 -1.0291 0.3271 0.4676 3270TIP3 H271320 7.268 11.680 0.094 1.7594 -0.6084 -0.8506 3271TIP3 OH271321 1.810 10.990 0.365 0.0561 0.1194 -0.4792 3271TIP3 H171322 1.774 11.000 0.277 0.9797 -1.0544 -1.0078 3271TIP3 H271323 1.894 10.947 0.352 0.2652 0.0403 0.9763 3272TIP3 OH271324 2.797 11.870 7.498 -0.3401 -0.3745 0.2815 3272TIP3 H171325 2.825 11.954 7.463 0.0313 0.3521 2.2020 3272TIP3 H271326 2.872 11.838 7.548 -1.1956 -0.7628 1.3805 3273TIP3 OH271327 4.016 9.030 0.356 0.4826 -0.1585 0.4400 3273TIP3 H171328 4.109 9.051 0.360 0.6676 -1.1077 1.4490 3273TIP3 H271329 4.012 8.947 0.308 0.0622 0.3398 -0.4194 3274TIP3 OH271330 4.835 3.481 1.663 0.4563 0.2562 -0.2876 3274TIP3 H171331 4.847 3.510 1.573 1.2472 0.5677 -0.0888 3274TIP3 H271332 4.854 3.559 1.716 1.7714 -0.3729 0.2239 3275TIP3 OH271333 4.440 9.492 0.054 0.3905 -0.1158 0.0204 3275TIP3 H171334 4.387 9.528 11.051 0.3651 0.9707 0.5667 3275TIP3 H271335 4.525 9.475 0.015 0.3220 0.3075 -0.3175 3276TIP3 OH271336 0.066 5.889 0.297 0.0375 -0.4748 0.7039 3276TIP3 H171337 0.023 5.853 0.374 1.0391 1.0052 2.0000 3276TIP3 H271338 0.159 5.895 0.321 0.1612 1.3627 -0.0457 3277TIP3 OH271339 2.950 2.412 10.983 -0.0446 0.4738 0.2528 3277TIP3 H171340 2.885 2.354 11.023 1.3628 -0.9561 0.5841 3277TIP3 H271341 2.975 2.367 10.902 -1.4343 2.3717 -1.3214 3278TIP3 OH271342 7.515 2.020 10.761 -0.1152 -0.1116 -0.4969 3278TIP3 H171343 7.607 2.039 10.781 -0.4750 2.3568 -0.8615 3278TIP3 H271344 7.467 2.061 10.832 -1.0245 1.4986 -1.9546 3279TIP3 OH271345 6.325 5.977 10.493 -0.6654 0.3787 0.1182 3279TIP3 H171346 6.249 5.995 10.547 -0.9475 -0.5158 0.0359 3279TIP3 H271347 6.346 6.061 10.452 -1.8897 0.5448 -0.2191 3280TIP3 OH271348 2.374 0.695 9.448 -0.0787 0.5009 0.3051 3280TIP3 H171349 2.297 0.702 9.505 -0.3850 -1.3148 0.1529 3280TIP3 H271350 2.338 0.683 9.360 0.3823 -0.0127 0.1848 3281TIP3 OH271351 1.325 10.164 3.426 -0.2335 -0.0237 -0.0782 3281TIP3 H171352 1.305 10.087 3.479 0.1688 -0.1457 -0.1055 3281TIP3 H271353 1.317 10.134 3.335 -1.8692 0.4185 -0.1147 3282TIP3 OH271354 0.432 10.208 1.121 -0.3558 -0.8993 0.4290 3282TIP3 H171355 0.512 10.240 1.079 -0.7696 0.0029 0.3033 3282TIP3 H271356 0.457 10.193 1.212 0.2436 -1.7145 0.1415 3283TIP3 OH271357 6.767 6.389 2.710 0.1534 -0.1425 0.0512 3283TIP3 H171358 6.698 6.455 2.718 -1.6299 -1.5575 -2.2687 3283TIP3 H271359 6.831 6.428 2.651 0.0932 0.2335 0.2296 3284TIP3 OH271360 5.840 7.132 2.047 0.4626 0.2012 0.4823 3284TIP3 H171361 5.873 7.221 2.059 1.3311 0.0059 -0.3390 3284TIP3 H271362 5.872 7.084 2.123 1.8282 0.0959 -0.1377 3285TIP3 OH271363 11.030 3.467 9.438 -0.5651 0.2355 0.2916 3285TIP3 H171364 11.118 3.471 9.402 -0.4096 0.3867 0.6835 3285TIP3 H271365 11.039 3.415 9.518 -0.8557 0.1281 0.2542 3286TIP3 OH271366 10.749 9.501 2.440 0.1898 -0.7830 0.2015 3286TIP3 H171367 10.815 9.559 2.478 -0.2467 -1.4339 2.0993 3286TIP3 H271368 10.733 9.536 2.353 3.0148 -0.6284 -0.3189 3287TIP3 OH271369 6.731 3.005 0.759 -0.4847 0.0496 -0.2825 3287TIP3 H171370 6.673 2.939 0.720 -0.9504 0.7889 -0.8638 3287TIP3 H271371 6.674 3.079 0.778 -0.2441 -0.2101 1.6930 3288TIP3 OH271372 6.356 10.844 0.497 -0.0150 0.0366 0.5416 3288TIP3 H171373 6.376 10.759 0.536 -2.3986 0.1617 2.2572 3288TIP3 H271374 6.419 10.904 0.536 0.2315 -0.5555 1.0689 3289TIP3 OH271375 11.073 2.852 9.488 -0.2997 -0.3970 -0.5568 3289TIP3 H171376 11.144 2.890 9.540 0.9225 0.3925 -2.6620 3289TIP3 H271377 11.024 2.927 9.455 -0.5252 -0.8141 -1.2012 3290TIP3 OH271378 5.124 8.021 3.690 0.0949 0.9112 -0.2831 3290TIP3 H171379 5.205 8.065 3.714 -0.6200 2.6824 -0.9316 3290TIP3 H271380 5.115 7.950 3.753 1.3187 1.6733 0.7893 3291TIP3 OH271381 5.358 9.854 9.430 0.0254 -0.1043 -0.5543 3291TIP3 H171382 5.276 9.806 9.443 -0.8453 0.8615 -2.1756 3291TIP3 H271383 5.345 9.937 9.475 -0.0351 0.1899 -1.1084 3292TIP3 OH271384 6.774 8.355 11.022 0.0235 0.1119 -0.0623 3292TIP3 H171385 6.853 8.407 11.007 0.2779 -0.3492 -0.3239 3292TIP3 H271386 6.800 8.265 11.003 -0.7181 0.0251 -0.7085 3293TIP3 OH271387 8.846 1.411 10.560 -0.7852 0.0304 -0.1518 3293TIP3 H171388 8.819 1.326 10.524 -0.8745 0.8614 -2.2202 3293TIP3 H271389 8.765 1.457 10.579 -0.7481 0.0675 -0.0812 3294TIP3 OH271390 2.013 10.400 1.994 0.3852 0.1616 0.4786 3294TIP3 H171391 2.017 10.496 2.000 0.4438 0.1857 0.1134 3294TIP3 H271392 1.952 10.383 1.922 2.6173 -0.0059 -1.4989 3295TIP3 OH271393 2.088 8.135 1.461 -0.5236 0.1534 -0.1543 3295TIP3 H171394 2.140 8.089 1.528 -0.3865 0.5319 0.0013 3295TIP3 H271395 2.148 8.200 1.425 -0.1446 -0.9712 -1.6389 3296TIP3 OH271396 0.173 3.346 3.064 -0.9909 0.8905 -0.2331 3296TIP3 H171397 0.247 3.385 3.017 -0.1916 0.5015 0.6613 3296TIP3 H271398 0.182 3.379 3.154 -2.1002 1.0911 -0.1798 3297TIP3 OH271399 0.298 5.318 8.447 -0.4975 -0.5539 -0.2833 3297TIP3 H171400 0.244 5.337 8.523 0.8987 -1.8114 1.0959 3297TIP3 H271401 0.298 5.223 8.440 -0.3798 -0.4702 -1.7008 3298TIP3 OH271402 1.338 5.785 1.872 -0.0131 -0.2236 0.1641 3298TIP3 H171403 1.369 5.854 1.931 1.1321 -0.6160 0.0462 3298TIP3 H271404 1.383 5.802 1.789 0.3872 -1.1722 0.1712 3299TIP3 OH271405 11.788 6.275 0.851 0.0263 0.0055 -0.3281 3299TIP3 H171406 11.744 6.196 0.819 0.8254 -0.6750 0.2310 3299TIP3 H271407 11.734 6.305 0.924 -0.5419 0.2665 -0.8433 3300TIP3 OH271408 8.590 11.664 0.268 -0.1968 -0.6333 0.6481 3300TIP3 H171409 8.656 11.644 0.334 -0.3300 -1.5188 0.5329 3300TIP3 H271410 8.508 11.633 0.305 -0.5892 0.5985 0.8510 3301TIP3 OH271411 7.594 0.235 10.843 -0.2087 0.1329 -0.5717 3301TIP3 H171412 7.573 0.146 10.871 -0.2443 -0.2330 -1.6940 3301TIP3 H271413 7.646 0.271 10.915 0.3840 -1.0358 -0.3888 3302TIP3 OH271414 7.030 9.201 0.838 -0.0930 0.3720 0.0252 3302TIP3 H171415 7.078 9.268 0.790 -0.3904 0.4503 -0.1653 3302TIP3 H271416 6.939 9.214 0.813 -0.2890 0.6157 0.8587 3303TIP3 OH271417 8.564 2.502 10.171 -0.5976 -0.1242 0.0199 3303TIP3 H171418 8.567 2.473 10.262 1.8047 0.0280 0.0562 3303TIP3 H271419 8.641 2.462 10.130 0.9383 3.2572 -0.7892 3304TIP3 OH271420 4.613 11.728 10.111 0.3676 0.1220 0.0097 3304TIP3 H171421 4.640 11.789 10.042 0.2333 0.1508 -0.0164 3304TIP3 H271422 4.571 11.656 10.063 -0.3176 0.4516 0.1048 3305TIP3 OH271423 9.990 9.246 9.706 0.1422 -0.2623 0.1863 3305TIP3 H171424 9.928 9.228 9.636 -0.4169 -2.6833 1.2002 3305TIP3 H271425 10.076 9.234 9.666 -0.0609 0.9233 -0.6708 3306TIP3 OH271426 5.522 5.265 8.537 0.0036 -0.2065 -0.1708 3306TIP3 H171427 5.599 5.301 8.579 -0.1525 0.3768 -0.3785 3306TIP3 H271428 5.498 5.190 8.591 1.9458 -1.7113 -1.2479 3307TIP3 OH271429 3.234 3.512 8.389 -0.2091 -0.3379 -0.8077 3307TIP3 H171430 3.173 3.454 8.343 1.1484 -0.3209 -2.7358 3307TIP3 H271431 3.258 3.578 8.325 -2.1249 2.8517 1.4750 3308TIP3 OH271432 3.838 12.098 8.785 0.1927 -0.0192 0.2629 3308TIP3 H171433 3.903 12.104 8.715 -0.5589 0.2035 -0.4459 3308TIP3 H271434 3.769 12.043 8.747 -0.6253 0.8234 0.4904 3309TIP3 OH271435 8.913 2.590 10.526 -0.1522 0.0778 -0.4586 3309TIP3 H171436 8.969 2.542 10.587 -2.7322 -0.4765 1.7169 3309TIP3 H271437 8.869 2.522 10.476 0.6317 0.4765 -1.7177 3310TIP3 OH271438 11.807 8.526 2.559 -0.2884 0.3285 0.0346 3310TIP3 H171439 11.727 8.540 2.611 -0.1088 0.1171 0.3694 3310TIP3 H271440 11.815 8.431 2.553 1.0912 0.2905 1.8070 3311TIP3 OH271441 10.156 2.695 7.979 0.5605 0.2458 0.0292 3311TIP3 H171442 10.172 2.733 7.893 1.0676 0.2501 0.1242 3311TIP3 H271443 10.236 2.712 8.029 -0.1541 1.3027 0.8836 3312TIP3 OH271444 3.040 10.504 9.811 -0.0504 -0.3151 -0.2782 3312TIP3 H171445 3.034 10.440 9.740 0.7011 0.3372 -0.9486 3312TIP3 H271446 3.060 10.587 9.767 0.1879 0.1500 0.6735 3313TIP3 OH271447 9.290 0.850 10.109 0.8533 0.1794 -0.0804 3313TIP3 H171448 9.229 0.920 10.132 -1.4065 -1.5009 -0.5474 3313TIP3 H271449 9.328 0.822 10.192 0.4537 0.7962 0.3127 3314TIP3 OH271450 11.372 11.371 8.698 -0.3685 -0.1263 0.1716 3314TIP3 H171451 11.442 11.354 8.761 -0.3750 0.7030 0.4210 3314TIP3 H271452 11.362 11.289 8.650 1.4259 0.0003 -0.5135 3315TIP3 OH271453 6.276 3.450 2.258 0.2161 -0.1126 0.2838 3315TIP3 H171454 6.280 3.362 2.221 -1.0803 -0.5055 1.0072 3315TIP3 H271455 6.346 3.453 2.322 0.5404 -0.4649 -0.0537 3316TIP3 OH271456 0.464 5.640 8.629 -0.2746 0.8220 0.0734 3316TIP3 H171457 0.515 5.601 8.700 -0.2809 1.4078 0.3985 3316TIP3 H271458 0.492 5.591 8.551 -0.5090 -0.0480 0.5151 3317TIP3 OH271459 10.300 8.960 9.067 -0.3177 -0.3773 -0.2188 3317TIP3 H171460 10.378 8.976 9.014 -1.0923 -0.4783 -1.4225 3317TIP3 H271461 10.289 9.040 9.118 1.7456 -1.1287 1.5669 3318TIP3 OH271462 9.727 4.750 1.254 -0.1434 0.2290 0.3060 3318TIP3 H171463 9.739 4.811 1.327 -0.8323 0.6565 0.0701 3318TIP3 H271464 9.638 4.767 1.223 -0.2841 -0.7795 0.1208 3319TIP3 OH271465 12.163 5.744 2.606 -0.3427 -0.2462 0.1817 3319TIP3 H171466 0.058 5.806 2.570 -0.9008 -0.5626 -1.4192 3319TIP3 H271467 0.003 5.666 2.550 -0.7261 -1.0540 1.2082 3320TIP3 OH271468 6.906 5.462 10.016 0.1631 -0.9546 0.1541 3320TIP3 H171469 6.988 5.511 10.019 -0.3198 -0.1154 -0.0117 3320TIP3 H271470 6.926 5.388 9.959 0.3081 0.2454 -1.4502 3321TIP3 OH271471 8.644 7.362 0.921 0.4876 -0.2020 0.2436 3321TIP3 H171472 8.693 7.296 0.970 -0.9195 -1.8530 -0.4254 3321TIP3 H271473 8.612 7.422 0.988 -0.3465 -1.6978 1.2720 3322TIP3 OH271474 6.866 11.853 7.754 -0.2023 0.3729 0.7025 3322TIP3 H171475 6.853 11.783 7.690 -0.5280 0.1852 0.9727 3322TIP3 H271476 6.911 11.922 7.705 0.5018 -0.1868 0.5303 3323TIP3 OH271477 3.553 4.100 10.353 -0.1430 0.5073 -0.2143 3323TIP3 H171478 3.492 4.058 10.292 3.4330 -2.2780 -2.2391 3323TIP3 H271479 3.500 4.118 10.431 -3.1748 -3.3761 -1.0758 3324TIP3 OH271480 6.570 4.205 0.137 0.2237 -0.7618 -0.2831 3324TIP3 H171481 6.561 4.115 0.106 2.2827 -0.9741 -0.3872 3324TIP3 H271482 6.638 4.243 0.081 -0.7717 0.9537 -0.3951 3325TIP3 OH271483 9.595 2.408 10.626 0.2612 -0.3830 -0.1268 3325TIP3 H171484 9.630 2.334 10.676 -1.7559 -0.5470 1.1946 3325TIP3 H271485 9.668 2.439 10.573 2.5136 -0.3868 2.7491 3326TIP3 OH271486 7.323 6.822 1.972 -0.4364 0.6722 -0.7789 3326TIP3 H171487 7.285 6.909 1.984 -2.4610 -0.3473 1.1123 3326TIP3 H271488 7.259 6.775 1.919 -2.1111 -1.0891 2.4740 3327TIP3 OH271489 3.295 11.182 0.789 -0.7504 -0.2838 -0.1712 3327TIP3 H171490 3.326 11.192 0.699 -0.3835 1.5522 0.1161 3327TIP3 H271491 3.373 11.153 0.838 -0.7438 -0.4904 -0.3039 3328TIP3 OH271492 7.858 3.665 0.713 -0.2594 -0.2818 -0.0154 3328TIP3 H171493 7.945 3.691 0.683 -0.5918 0.5306 -0.3118 3328TIP3 H271494 7.818 3.623 0.637 -0.5459 0.3999 -0.2469 3329TIP3 OH271495 7.219 10.420 2.677 -0.0957 0.0819 -0.6119 3329TIP3 H171496 7.184 10.507 2.694 -1.0070 -0.1591 -1.1793 3329TIP3 H271497 7.160 10.383 2.612 1.5074 -0.1741 -1.9767 3330TIP3 OH271498 1.167 6.461 11.050 -0.5868 -0.8294 -0.3090 3330TIP3 H171499 1.164 6.420 10.963 2.1727 0.4139 -1.1067 3330TIP3 H271500 1.082 6.504 11.059 -0.4284 0.2965 -3.1132 3331TIP3 OH271501 4.389 7.126 8.581 -0.0739 -0.0884 -0.3877 3331TIP3 H171502 4.334 7.103 8.656 -0.0316 0.8434 -0.0608 3331TIP3 H271503 4.479 7.117 8.613 -0.0547 0.1261 -0.3789 3332TIP3 OH271504 5.706 12.109 0.845 -0.3559 0.7703 -0.0517 3332TIP3 H171505 5.775 12.054 0.881 -0.3457 -0.2588 -1.5404 3332TIP3 H271506 5.626 12.078 0.886 -0.1103 1.0853 0.6894 3333TIP3 OH271507 10.606 6.839 8.155 0.3874 -0.1162 -0.1635 3333TIP3 H171508 10.567 6.880 8.233 1.0745 -1.7296 1.1051 3333TIP3 H271509 10.549 6.864 8.083 -1.6204 -0.4009 1.2441 3334TIP3 OH271510 7.926 7.374 9.385 0.2747 -0.0166 0.1766 3334TIP3 H171511 7.865 7.317 9.339 -0.2490 1.3712 -0.9454 3334TIP3 H271512 7.976 7.316 9.442 -4.0931 -0.9403 3.6165 3335TIP3 OH271513 9.765 9.891 9.672 0.1569 -0.0217 -0.7393 3335TIP3 H171514 9.770 9.851 9.585 1.1910 -2.2289 0.2849 3335TIP3 H271515 9.857 9.908 9.696 -0.1292 0.7004 -0.1012 3336TIP3 OH271516 8.510 0.126 0.819 1.0445 -0.1059 -0.7660 3336TIP3 H171517 8.580 0.130 0.884 0.5203 0.0625 -0.1993 3336TIP3 H271518 8.465 0.043 0.838 0.3303 0.3735 -0.3165 3337TIP3 OH271519 0.087 8.885 10.650 -0.0960 -0.3780 -0.3022 3337TIP3 H171520 0.046 8.948 10.591 -0.1369 -0.3371 -0.2296 3337TIP3 H271521 0.157 8.846 10.598 2.9714 2.9201 1.0032 3338TIP3 OH271522 11.948 9.950 8.459 -0.1798 0.5797 -0.4299 3338TIP3 H171523 12.012 9.879 8.463 -1.0507 -0.2058 0.0455 3338TIP3 H271524 11.985 10.013 8.397 1.7819 0.8855 0.9514 3339TIP3 OH271525 0.279 1.140 8.789 -0.5247 0.3521 0.3074 3339TIP3 H171526 0.243 1.087 8.718 -0.9129 -0.9534 1.4391 3339TIP3 H271527 0.217 1.128 8.861 0.9845 -0.1364 1.5691 3340TIP3 OH271528 1.721 5.759 1.722 -0.4658 0.5303 0.2300 3340TIP3 H171529 1.777 5.682 1.712 1.2105 1.7027 0.1571 3340TIP3 H271530 1.743 5.794 1.808 -0.9564 1.0956 0.1308 3341TIP3 OH271531 8.554 4.280 10.967 -0.0744 -0.9130 -0.6997 3341TIP3 H171532 8.642 4.281 11.004 0.4389 -0.3871 -1.8828 3341TIP3 H271533 8.567 4.263 10.874 -1.4241 -3.7859 -0.4717 3342TIP3 OH271534 11.447 8.508 7.357 0.4420 -0.1614 -0.1741 3342TIP3 H171535 11.422 8.462 7.437 0.6291 0.7917 0.4533 3342TIP3 H271536 11.364 8.536 7.318 0.3826 0.3568 0.3007 3343TIP3 OH271537 4.312 2.185 8.300 -0.5844 -0.4522 -0.2849 3343TIP3 H171538 4.236 2.239 8.278 -0.7083 -0.5840 -0.1835 3343TIP3 H271539 4.325 2.200 8.394 -0.3404 -0.2487 -0.3492 3344TIP3 OH271540 9.427 4.268 7.606 0.0774 0.0708 -0.0067 3344TIP3 H171541 9.368 4.228 7.542 0.1459 -0.6013 0.3410 3344TIP3 H271542 9.446 4.198 7.668 0.8817 0.4031 0.1370 3345TIP3 OH271543 10.079 1.985 2.270 -0.4909 0.4880 -0.3582 3345TIP3 H171544 10.035 2.048 2.326 -0.5817 0.1800 -0.0781 3345TIP3 H271545 10.036 1.995 2.185 0.0118 1.3246 -0.5162 3346TIP3 OH271546 10.723 2.785 1.420 0.7208 0.1507 -0.5738 3346TIP3 H171547 10.794 2.823 1.471 -0.2805 -0.5598 1.4409 3346TIP3 H271548 10.670 2.860 1.392 1.2996 0.5483 -0.6198 3347TIP3 OH271549 6.504 8.661 8.202 0.0816 0.3944 0.1385 3347TIP3 H171550 6.490 8.567 8.190 -0.9617 0.5734 -0.0910 3347TIP3 H271551 6.523 8.694 8.114 2.8806 0.0521 0.5071 3348TIP3 OH271552 3.332 5.408 2.984 -0.0377 -0.4323 0.1462 3348TIP3 H171553 3.244 5.371 2.981 0.4170 -1.5355 -0.6576 3348TIP3 H271554 3.378 5.355 3.049 -0.1545 0.6134 1.0993 3349TIP3 OH271555 7.079 4.792 10.422 0.0722 0.2605 -0.1961 3349TIP3 H171556 7.008 4.729 10.432 -1.5180 2.0493 0.3052 3349TIP3 H271557 7.098 4.792 10.328 0.5876 -1.4223 -0.1232 3350TIP3 OH271558 10.364 0.537 0.613 0.4250 -0.2703 0.1607 3350TIP3 H171559 10.347 0.588 0.533 -0.6317 -0.6133 0.1411 3350TIP3 H271560 10.276 0.521 0.649 0.9067 0.3535 1.6920 3351TIP3 OH271561 0.114 6.995 10.367 -0.1194 0.3131 -0.8203 3351TIP3 H171562 0.193 6.943 10.350 2.7777 2.9942 2.7226 3351TIP3 H271563 0.062 6.940 10.426 1.7349 0.3098 0.9551 3352TIP3 OH271564 4.514 1.621 8.267 -0.5631 -0.2657 0.3473 3352TIP3 H171565 4.420 1.605 8.263 -0.5381 -0.6514 1.1164 3352TIP3 H271566 4.534 1.667 8.185 -1.3743 -0.3879 0.0703 3353TIP3 OH271567 1.577 5.522 10.513 -0.3674 -1.2463 -0.6950 3353TIP3 H171568 1.534 5.482 10.437 -0.5936 -0.6153 -0.9035 3353TIP3 H271569 1.668 5.533 10.487 0.2537 -3.6971 0.1733 3354TIP3 OH271570 6.864 4.524 10.140 0.2412 0.0874 -0.1207 3354TIP3 H171571 6.948 4.502 10.180 0.1524 0.5294 0.3219 3354TIP3 H271572 6.822 4.439 10.122 1.4543 -0.1998 -1.8399 3355TIP3 OH271573 8.156 9.127 9.196 -0.4842 -0.0725 -0.1056 3355TIP3 H171574 8.131 9.106 9.106 0.7527 -1.1770 -0.2117 3355TIP3 H271575 8.176 9.042 9.236 2.0051 0.6115 0.2738 3356TIP3 OH271576 6.229 7.660 8.356 0.3534 0.0158 -0.3339 3356TIP3 H171577 6.198 7.572 8.374 2.7300 -1.1073 -1.3547 3356TIP3 H271578 6.164 7.696 8.295 -1.5283 -0.3241 1.3558 3357TIP3 OH271579 7.393 7.039 0.747 0.2297 -0.5833 0.4080 3357TIP3 H171580 7.369 7.055 0.839 1.5540 0.2921 0.6391 3357TIP3 H271581 7.441 7.118 0.722 0.2252 -0.9887 -0.9296 3358TIP3 OH271582 0.581 11.574 2.426 0.1864 0.0342 0.0548 3358TIP3 H171583 0.616 11.661 2.446 0.6393 -0.2088 0.3223 3358TIP3 H271584 0.613 11.555 2.338 -0.6717 0.5200 -0.3790 3359TIP3 OH271585 8.220 3.694 3.308 0.0158 -0.0599 -0.5120 3359TIP3 H171586 8.255 3.712 3.221 -0.2161 1.8095 -0.2624 3359TIP3 H271587 8.297 3.674 3.361 0.6202 2.3688 -0.3535 3360TIP3 OH271588 4.114 11.587 0.049 0.1301 0.2118 -0.0215 3360TIP3 H171589 4.169 11.589 11.039 -0.8848 -0.2221 -0.7728 3360TIP3 H271590 4.084 11.677 0.059 -1.3099 -0.0867 -1.3159 3361TIP3 OH271591 2.970 5.152 2.968 0.3466 -0.2675 0.0103 3361TIP3 H171592 2.981 5.122 3.058 -3.2457 -0.5119 0.5262 3361TIP3 H271593 3.008 5.083 2.915 1.2273 -0.8217 1.3063 3362TIP3 OH271594 2.593 0.391 2.691 0.2011 0.0805 0.5508 3362TIP3 H171595 2.674 0.376 2.739 0.9862 1.3865 -0.3216 3362TIP3 H271596 2.617 0.384 2.599 -0.5373 1.0643 0.2621 3363TIP3 OH271597 7.765 2.001 10.537 0.0899 0.0114 -0.6376 3363TIP3 H171598 7.687 2.024 10.487 0.6890 -0.2888 -1.7364 3363TIP3 H271599 7.744 1.917 10.578 -0.5061 0.3961 -0.1304 3364TIP3 OH271600 3.341 9.226 10.279 -0.7429 -0.5962 0.0242 3364TIP3 H171601 3.363 9.309 10.322 -1.3599 -0.2965 -0.2236 3364TIP3 H271602 3.317 9.168 10.352 -1.0422 -0.3211 0.1522 3365TIP3 OH271603 0.160 6.552 6.863 -0.0816 -0.3727 -0.3557 3365TIP3 H171604 0.135 6.460 6.848 0.3252 -0.2167 -2.2130 3365TIP3 H271605 0.239 6.547 6.917 -0.3901 -1.0871 0.0504 3366TIP3 OH271606 2.536 8.223 8.926 0.2580 -0.4563 0.0301 3366TIP3 H171607 2.600 8.190 8.990 -0.2651 0.6820 1.1887 3366TIP3 H271608 2.589 8.267 8.859 0.8476 -2.1062 -0.6401 3367TIP3 OH271609 6.114 0.567 0.084 0.0065 0.1637 0.2973 3367TIP3 H171610 6.188 0.537 0.031 0.0292 -0.1039 0.4772 3367TIP3 H271611 6.066 0.626 0.027 1.3554 1.7819 0.7801 3368TIP3 OH271612 0.387 4.659 1.801 0.4545 0.4420 -0.2523 3368TIP3 H171613 0.468 4.623 1.765 1.2430 0.0373 1.7794 3368TIP3 H271614 0.325 4.586 1.797 0.4462 0.4833 -1.0025 3369TIP3 OH271615 10.498 2.632 0.013 -0.6228 -0.3421 0.7728 3369TIP3 H171616 10.512 2.563 0.078 -0.9499 -0.0157 1.1957 3369TIP3 H271617 10.430 2.687 0.051 0.0485 0.5485 0.7101 3370TIP3 OH271618 8.161 5.718 3.435 0.3513 0.4654 0.3141 3370TIP3 H171619 8.220 5.739 3.507 1.4700 -0.5954 -0.2623 3370TIP3 H271620 8.108 5.646 3.468 3.0638 -2.3085 -0.9089 3371TIP3 OH271621 7.376 9.447 2.589 -0.4709 0.0153 0.0030 3371TIP3 H171622 7.327 9.403 2.519 -0.1020 -1.9700 0.9248 3371TIP3 H271623 7.319 9.443 2.665 -0.2455 0.7828 0.2212 3372TIP3 OH271624 5.405 0.553 3.439 -0.2677 0.4903 0.6941 3372TIP3 H171625 5.380 0.584 3.352 -1.2711 -0.1920 0.7262 3372TIP3 H271626 5.500 0.559 3.439 -0.3436 2.5926 0.3485 3373TIP3 OH271627 0.266 6.325 8.732 -0.0842 -0.1855 0.2602 3373TIP3 H171628 0.197 6.363 8.677 0.0566 -1.2475 -0.6793 3373TIP3 H271629 0.256 6.231 8.721 1.4501 -0.3640 0.1826 3374TIP3 OH271630 1.094 9.307 8.136 -0.6154 -0.9900 0.1999 3374TIP3 H171631 1.057 9.347 8.057 -0.5595 -0.0940 0.6138 3374TIP3 H271632 1.022 9.257 8.173 -0.7039 -1.2467 -0.3036 3375TIP3 OH271633 0.342 4.084 2.344 0.1523 0.6221 -0.0660 3375TIP3 H171634 0.426 4.128 2.356 -0.0913 0.7219 1.4984 3375TIP3 H271635 0.323 4.044 2.429 -2.0278 1.7541 0.0467 3376TIP3 OH271636 11.833 10.920 7.298 0.3089 -0.1029 0.6296 3376TIP3 H171637 11.884 10.954 7.372 1.4855 2.1818 -1.1202 3376TIP3 H271638 11.888 10.852 7.260 0.5132 -0.0378 0.8089 3377TIP3 OH271639 0.329 1.412 0.938 -0.2695 -0.6036 0.0021 3377TIP3 H171640 0.257 1.392 0.997 -0.4121 -2.1566 -0.6597 3377TIP3 H271641 0.305 1.370 0.855 0.5674 0.3641 -0.7621 3378TIP3 OH271642 7.012 2.887 4.119 0.4209 0.4216 -0.1494 3378TIP3 H171643 6.923 2.869 4.090 1.0033 0.2065 -1.8772 3378TIP3 H271644 7.010 2.979 4.146 -0.9188 -0.2396 2.3740 3379TIP3 OH271645 3.872 1.331 9.399 -0.0380 -0.4805 -0.5439 3379TIP3 H171646 3.827 1.265 9.452 -2.2455 0.1491 -1.5182 3379TIP3 H271647 3.963 1.303 9.399 0.1035 -0.5083 3.5271 3380TIP3 OH271648 11.358 9.637 9.767 0.2607 -0.4534 0.5779 3380TIP3 H171649 11.358 9.655 9.861 -0.9108 1.9762 0.1786 3380TIP3 H271650 11.446 9.660 9.738 0.8208 -1.7921 1.1353 3381TIP3 OH271651 1.974 11.923 9.241 -0.2121 0.1364 -0.3543 3381TIP3 H171652 1.940 12.012 9.245 0.8832 0.5139 0.9356 3381TIP3 H271653 1.895 11.868 9.246 -0.8859 0.9975 -1.0517 3382TIP3 OH271654 4.019 4.960 4.128 -0.9042 0.6297 0.0691 3382TIP3 H171655 4.070 5.035 4.096 -0.4665 0.6110 0.7134 3382TIP3 H271656 4.009 4.904 4.050 0.0619 0.6353 -0.0765 3383TIP3 OH271657 3.625 1.858 1.335 0.3082 0.3423 -0.1598 3383TIP3 H171658 3.691 1.853 1.266 0.7553 0.3597 0.2572 3383TIP3 H271659 3.585 1.944 1.323 0.2686 0.2805 -0.4942 3384TIP3 OH271660 9.311 4.786 2.130 -0.1459 -0.0940 -0.0507 3384TIP3 H171661 9.335 4.807 2.039 -2.9270 1.4381 -0.5397 3384TIP3 H271662 9.275 4.698 2.126 0.2271 -0.2365 -0.3295 3385TIP3 OH271663 3.253 2.438 7.920 -0.5192 0.6159 -0.1396 3385TIP3 H171664 3.203 2.519 7.909 -0.4378 0.6272 -0.4264 3385TIP3 H271665 3.216 2.378 7.855 -1.7123 -0.1287 1.1805 3386TIP3 OH271666 0.398 7.836 1.629 -0.0050 0.6239 -0.1289 3386TIP3 H171667 0.355 7.788 1.699 1.1450 -0.1205 0.0882 3386TIP3 H271668 0.337 7.831 1.555 -0.2854 -0.4126 0.1624 3387TIP3 OH271669 3.556 3.039 10.307 0.0658 -0.6742 0.2249 3387TIP3 H171670 3.568 2.950 10.274 2.9143 -0.5996 0.8617 3387TIP3 H271671 3.592 3.038 10.395 2.0294 1.5190 -0.4506 3388TIP3 OH271672 10.563 3.548 10.405 0.7471 0.5474 -0.2275 3388TIP3 H171673 10.503 3.591 10.466 -0.0361 -0.2531 -0.4192 3388TIP3 H271674 10.561 3.456 10.429 -0.3493 0.0456 -2.0701 3389TIP3 OH271675 7.462 0.167 0.086 0.2780 0.2522 -0.2292 3389TIP3 H171676 7.442 0.184 0.178 2.3763 0.1759 0.2786 3389TIP3 H271677 7.433 0.077 0.072 -2.3523 1.0310 -0.3924 3390TIP3 OH271678 3.999 9.060 9.726 0.8063 -0.4857 -0.2912 3390TIP3 H171679 4.020 9.043 9.634 2.7489 -0.9699 0.2050 3390TIP3 H271680 3.911 9.098 9.723 1.2211 0.4815 -2.4367 3391TIP3 OH271681 8.605 6.822 0.866 0.1028 -0.0478 -0.6601 3391TIP3 H171682 8.589 6.759 0.796 0.0773 -1.1084 0.2642 3391TIP3 H271683 8.676 6.877 0.833 2.4791 -2.6278 -0.2931 3392TIP3 OH271684 0.416 2.905 9.861 0.8572 0.1433 -0.1425 3392TIP3 H171685 0.406 2.975 9.796 0.4258 -0.4373 -0.7132 3392TIP3 H271686 0.510 2.902 9.879 0.7096 2.1992 1.3861 3393TIP3 OH271687 0.624 3.055 7.558 0.5037 -0.1876 -0.1056 3393TIP3 H171688 0.643 3.000 7.482 0.9229 0.7917 -0.7229 3393TIP3 H271689 0.581 2.996 7.620 0.5609 -1.1049 -0.9194 3394TIP3 OH271690 2.708 7.939 8.893 -0.0794 -0.3339 -0.0426 3394TIP3 H171691 2.622 7.897 8.894 0.0766 -0.6669 1.0193 3394TIP3 H271692 2.715 7.978 8.806 -1.1040 -0.7114 -0.3084 3395TIP3 OH271693 2.032 9.860 2.194 0.4410 -0.0281 -0.0579 3395TIP3 H171694 2.080 9.805 2.256 1.1689 0.3971 -0.2389 3395TIP3 H271695 1.989 9.926 2.248 0.4204 -0.1410 0.0653 3396TIP3 OH271696 3.888 6.600 1.640 0.0753 -0.5356 0.0974 3396TIP3 H171697 3.854 6.685 1.611 -2.8944 -1.7933 -0.4818 3396TIP3 H271698 3.926 6.561 1.562 1.3125 0.1423 0.3318 3397TIP3 OH271699 9.888 2.043 1.552 -0.3064 -0.5861 -0.2209 3397TIP3 H171700 9.939 2.103 1.606 -0.5484 -0.1601 -0.4616 3397TIP3 H271701 9.906 1.956 1.589 -0.2174 -0.3327 0.3413 3398TIP3 OH271702 8.971 3.648 9.824 0.3575 0.0270 -0.3657 3398TIP3 H171703 8.884 3.655 9.785 0.8793 2.1796 -1.3073 3398TIP3 H271704 8.970 3.565 9.872 -2.4266 0.3130 0.2102 3399TIP3 OH271705 4.330 10.898 3.999 0.0856 -0.1452 0.5651 3399TIP3 H171706 4.420 10.930 3.998 -0.2024 0.6873 0.5495 3399TIP3 H271707 4.322 10.846 3.919 0.6247 -0.4654 0.7066 3400TIP3 OH271708 12.082 8.777 1.970 -0.4623 0.3017 0.8913 3400TIP3 H171709 12.034 8.859 1.957 1.0899 0.8569 -2.1850 3400TIP3 H271710 12.158 8.784 1.912 1.6617 -1.8668 3.1539 3401TIP3 OH271711 11.332 3.874 9.144 1.1058 0.0820 0.1347 3401TIP3 H171712 11.265 3.884 9.212 -0.6762 -0.6534 -1.4153 3401TIP3 H271713 11.333 3.958 9.098 1.6755 0.2817 0.5007 3402TIP3 OH271714 3.182 1.365 3.310 -0.1677 -0.0559 -0.6485 3402TIP3 H171715 3.226 1.425 3.370 -2.1952 1.4031 -0.5118 3402TIP3 H271716 3.206 1.396 3.223 -2.2833 1.9441 -0.6077 3403TIP3 OH271717 1.189 1.279 0.895 0.0285 0.2514 0.1723 3403TIP3 H171718 1.161 1.360 0.937 -0.4247 0.4316 -0.4619 3403TIP3 H271719 1.125 1.265 0.825 1.5765 0.7504 -1.4249 3404TIP3 OH271720 1.093 5.090 10.599 0.0642 0.2333 0.6418 3404TIP3 H171721 1.120 5.166 10.548 -0.3193 -0.5533 -0.7717 3404TIP3 H271722 1.094 5.121 10.690 1.3974 1.4724 0.2414 3405TIP3 OH271723 10.152 12.038 7.973 -0.2274 0.4086 -0.0632 3405TIP3 H171724 10.124 12.021 7.883 -1.9248 3.1716 -0.1699 3405TIP3 H271725 10.093 11.984 8.026 0.3429 -0.7267 -0.5462 3406TIP3 OH271726 11.457 9.963 8.328 0.5253 -0.2923 -0.0821 3406TIP3 H171727 11.530 9.929 8.275 0.0699 -0.6635 -0.4807 3406TIP3 H271728 11.421 10.035 8.275 1.5368 0.9191 0.7902 3407TIP3 OH271729 8.717 7.026 1.772 -0.2337 -0.0205 0.4074 3407TIP3 H171730 8.673 7.001 1.853 1.0341 -1.2968 0.7408 3407TIP3 H271731 8.655 7.086 1.729 -1.0518 0.4654 2.1568 3408TIP3 OH271732 8.163 5.515 10.707 -0.5893 -0.1941 -0.1579 3408TIP3 H171733 8.155 5.606 10.679 -0.9571 -0.3468 -0.5717 3408TIP3 H271734 8.092 5.502 10.769 0.1331 0.1017 0.7497 3409TIP3 OH271735 4.326 8.258 0.237 0.9942 -0.2547 0.1718 3409TIP3 H171736 4.365 8.174 0.216 0.9769 -0.0959 -0.5113 3409TIP3 H271737 4.313 8.255 0.332 1.5104 -0.7949 0.2312 3410TIP3 OH271738 6.281 6.201 9.673 0.3083 0.0413 0.3574 3410TIP3 H171739 6.257 6.119 9.716 -1.2682 -0.3831 -1.2027 3410TIP3 H271740 6.202 6.255 9.677 0.5492 0.5150 -0.7639 3411TIP3 OH271741 3.705 1.578 6.968 -0.5248 0.4986 0.3259 3411TIP3 H171742 3.632 1.557 7.026 -0.0062 -0.6549 0.5942 3411TIP3 H271743 3.764 1.632 7.022 -0.8121 0.7953 0.3448 3412TIP3 OH271744 5.671 8.525 10.039 -0.1952 -0.2598 0.2951 3412TIP3 H171745 5.639 8.553 9.953 2.4627 1.1962 -0.3129 3412TIP3 H271746 5.640 8.593 10.099 -0.6378 -0.4016 0.2349 3413TIP3 OH271747 7.700 9.768 6.966 -0.1411 0.2614 -0.2267 3413TIP3 H171748 7.768 9.808 7.020 -0.5560 0.0109 0.4971 3413TIP3 H271749 7.746 9.703 6.914 0.0595 -0.4699 0.8392 3414TIP3 OH271750 3.924 2.911 1.449 0.5673 0.0776 -0.6802 3414TIP3 H171751 3.962 2.964 1.379 1.8265 -1.3685 -1.1536 3414TIP3 H271752 3.998 2.888 1.505 -0.2501 0.2808 0.5085 3415TIP3 OH271753 2.787 9.201 10.433 0.1787 -0.1216 -0.2894 3415TIP3 H171754 2.785 9.130 10.498 1.1123 0.3799 0.3048 3415TIP3 H271755 2.695 9.226 10.422 0.0539 0.4078 1.5713 3416TIP3 OH271756 3.296 4.401 1.228 -0.3480 -0.3343 -0.0398 3416TIP3 H171757 3.361 4.406 1.298 -0.6620 1.1984 0.1684 3416TIP3 H271758 3.213 4.385 1.273 -0.9103 2.7738 0.2162 3417TIP3 OH271759 5.633 7.177 1.616 -0.1805 -0.4258 -0.2264 3417TIP3 H171760 5.728 7.188 1.623 -0.0941 -0.6715 -0.8487 3417TIP3 H271761 5.598 7.266 1.615 0.3765 -0.0749 -3.7690 3418TIP3 OH271762 0.753 11.065 9.904 0.8501 0.1506 -0.1130 3418TIP3 H171763 0.808 11.054 9.981 2.5211 -1.1364 -1.4395 3418TIP3 H271764 0.663 11.065 9.939 1.5811 0.9962 1.9431 3419TIP3 OH271765 10.431 4.532 0.336 -0.6664 -0.3328 0.4860 3419TIP3 H171766 10.358 4.470 0.343 -0.6788 -0.3291 0.3882 3419TIP3 H271767 10.390 4.618 0.343 -0.4599 -0.3389 2.4870 3420TIP3 OH271768 4.619 7.351 1.871 0.4666 -0.2183 -0.3997 3420TIP3 H171769 4.585 7.296 1.801 -1.2528 -2.1826 1.8064 3420TIP3 H271770 4.551 7.349 1.939 1.5265 2.5174 0.9131 3421TIP3 OH271771 2.031 1.902 7.953 0.0005 0.5599 -0.7384 3421TIP3 H171772 2.037 1.918 7.859 0.2084 1.7123 -0.5479 3421TIP3 H271773 1.991 1.982 7.989 -0.6354 -0.1067 0.0835 3422TIP3 OH271774 7.097 11.913 1.066 -0.0036 -0.6396 -0.6179 3422TIP3 H171775 7.146 11.976 1.119 0.2263 -0.7331 -0.7190 3422TIP3 H271776 7.069 11.963 0.990 -0.1280 -0.5681 -0.5263 3423TIP3 OH271777 4.222 9.741 1.948 -0.6394 -0.1347 0.2709 3423TIP3 H171778 4.177 9.684 1.886 -0.2969 0.9515 -1.0338 3423TIP3 H271779 4.268 9.805 1.893 -0.9864 1.3756 1.6422 3424TIP3 OH271780 4.345 1.261 10.517 0.1716 -0.2175 -0.3991 3424TIP3 H171781 4.425 1.313 10.517 0.6393 -0.8961 0.6845 3424TIP3 H271782 4.375 1.170 10.520 -0.6346 -0.5233 -1.3152 3425TIP3 OH271783 5.366 2.768 8.744 0.2700 -0.2788 -0.0132 3425TIP3 H171784 5.299 2.837 8.746 -2.5584 -2.6824 -2.3538 3425TIP3 H271785 5.409 2.774 8.829 -1.1505 3.0436 0.6468 3426TIP3 OH271786 0.102 1.706 10.655 0.0536 0.1807 0.5619 3426TIP3 H171787 0.154 1.679 10.731 2.0587 0.8590 -0.4820 3426TIP3 H271788 0.124 1.642 10.588 -0.2610 0.6402 0.0163 3427TIP3 OH271789 6.054 10.130 3.067 0.4684 0.0597 0.2352 3427TIP3 H171790 5.996 10.058 3.093 1.3194 -1.0693 -0.8797 3427TIP3 H271791 6.139 10.106 3.102 0.8861 0.1998 -0.6564 3428TIP3 OH271792 4.181 4.266 1.366 0.2404 0.0604 0.0504 3428TIP3 H171793 4.143 4.180 1.346 0.5935 -0.5686 1.8366 3428TIP3 H271794 4.157 4.282 1.458 1.6263 1.0700 0.2742 3429TIP3 OH271795 9.886 11.870 7.876 0.3407 -0.3897 0.0924 3429TIP3 H171796 9.930 11.796 7.835 -0.9663 -0.4315 -1.3113 3429TIP3 H271797 9.916 11.868 7.967 5.4212 1.2458 -1.1932 3430TIP3 OH271798 5.119 5.589 1.308 0.3828 -0.0868 0.2974 3430TIP3 H171799 5.091 5.578 1.217 0.5994 0.8628 0.1100 3430TIP3 H271800 5.056 5.536 1.358 -1.4033 1.4587 -0.1787 3431TIP3 OH271801 4.137 5.848 0.649 0.4647 0.0705 0.1891 3431TIP3 H171802 4.216 5.801 0.622 1.6313 -0.1299 3.5310 3431TIP3 H271803 4.101 5.795 0.720 0.3166 2.7618 2.2740 3432TIP3 OH271804 6.071 6.112 10.580 0.0486 -0.1993 0.0415 3432TIP3 H171805 6.006 6.096 10.648 -0.3867 2.8804 0.5047 3432TIP3 H271806 6.135 6.170 10.621 2.7977 -2.5791 -0.6198 3433TIP3 OH271807 3.295 2.122 10.089 0.2989 0.2040 -0.0465 3433TIP3 H171808 3.251 2.207 10.094 -1.6033 -0.6097 -1.6852 3433TIP3 H271809 3.244 2.065 10.147 1.4619 0.1113 0.9157 3434TIP3 OH271810 6.193 5.149 1.787 -0.2661 0.5451 0.2099 3434TIP3 H171811 6.241 5.196 1.855 -1.0022 -1.7312 2.4486 3434TIP3 H271812 6.188 5.059 1.819 -3.7545 0.1176 -1.1271 3435TIP3 OH271813 4.299 7.979 2.197 0.1806 -0.3453 0.6587 3435TIP3 H171814 4.277 8.041 2.266 2.0438 0.9769 0.1415 3435TIP3 H271815 4.217 7.968 2.148 -0.2881 1.4876 0.9450 3436TIP3 OH271816 1.692 10.461 1.376 0.0057 -0.2552 0.3693 3436TIP3 H171817 1.637 10.384 1.386 -3.1737 1.7990 0.2481 3436TIP3 H271818 1.639 10.533 1.411 1.6869 2.2666 -1.8457 3437TIP3 OH271819 9.927 3.365 2.530 0.3532 0.4166 -0.2651 3437TIP3 H171820 9.881 3.441 2.496 1.1592 0.6439 -0.8963 3437TIP3 H271821 9.891 3.291 2.480 0.4315 0.5461 -0.5134 3438TIP3 OH271822 2.189 9.580 7.826 0.2005 0.2453 0.2041 3438TIP3 H171823 2.272 9.543 7.796 1.2835 2.4205 0.2544 3438TIP3 H271824 2.177 9.658 7.771 0.4730 2.4425 3.0147 3439TIP3 OH271825 7.316 2.501 2.373 -0.1397 -0.1586 0.5428 3439TIP3 H171826 7.341 2.510 2.281 0.8289 0.1992 0.8331 3439TIP3 H271827 7.224 2.529 2.375 0.5567 2.3946 0.1134 3440TIP3 OH271828 10.807 10.754 10.857 0.0430 0.3757 0.2996 3440TIP3 H171829 10.819 10.749 10.762 1.2661 2.1483 0.3147 3440TIP3 H271830 10.769 10.669 10.881 -1.6367 0.4177 -1.9292 3441TIP3 OH271831 1.078 5.288 9.107 0.3862 0.3134 -0.4829 3441TIP3 H171832 1.036 5.341 9.039 -1.0305 -1.0672 -0.7098 3441TIP3 H271833 1.013 5.282 9.177 0.3284 -1.4746 -0.6492 3442TIP3 OH271834 4.220 3.855 2.944 0.2827 0.5710 -0.1806 3442TIP3 H171835 4.272 3.830 3.020 1.7546 -0.6596 -1.5174 3442TIP3 H271836 4.283 3.893 2.883 -0.7542 0.9596 -1.0553 3443TIP3 OH271837 0.244 8.972 0.988 -0.2532 0.3923 -0.4235 3443TIP3 H171838 0.172 8.910 1.002 -0.5386 1.0528 1.3787 3443TIP3 H271839 0.202 9.048 0.947 -0.8888 1.2116 1.5786 3444TIP3 OH271840 7.389 4.454 1.323 -0.1637 -0.0816 0.2179 3444TIP3 H171841 7.300 4.423 1.339 -0.5835 1.0572 0.1997 3444TIP3 H271842 7.395 4.457 1.227 0.6270 -2.1177 0.1567 3445TIP3 OH271843 11.002 6.853 7.652 0.0633 0.0609 0.9179 3445TIP3 H171844 10.963 6.767 7.640 -1.4207 0.7939 0.2144 3445TIP3 H271845 11.075 6.838 7.713 -0.5550 -1.5705 1.3128 3446TIP3 OH271846 1.381 0.447 0.824 -0.1551 0.2101 -0.0355 3446TIP3 H171847 1.285 0.454 0.827 -0.1795 -0.1081 -0.0591 3446TIP3 H271848 1.403 0.392 0.899 0.0413 0.5971 0.1918 3447TIP3 OH271849 2.116 4.989 10.782 -0.2001 0.4284 0.3437 3447TIP3 H171850 2.050 4.934 10.738 1.0272 0.2632 -1.3971 3447TIP3 H271851 2.069 5.071 10.801 -0.7435 0.6168 -1.5756 3448TIP3 OH271852 11.936 8.119 9.655 0.0002 0.6752 -0.3562 3448TIP3 H171853 11.872 8.189 9.668 0.3573 0.5961 2.5252 3448TIP3 H271854 12.013 8.147 9.704 0.5948 -1.1574 -0.1562 3449TIP3 OH271855 8.427 2.337 9.725 -0.2573 -0.1757 -0.0331 3449TIP3 H171856 8.463 2.411 9.773 0.2425 -0.1807 -0.3978 3449TIP3 H271857 8.501 2.278 9.711 -0.6778 -0.8299 0.3975 3450TIP3 OH271858 2.605 4.890 0.450 -0.2883 0.2773 0.8454 3450TIP3 H171859 2.549 4.894 0.372 -0.3687 -0.1584 0.8771 3450TIP3 H271860 2.551 4.926 0.520 -0.6600 -0.4490 0.9464 3451TIP3 OH271861 11.520 0.196 9.737 -0.5436 -0.1689 0.8166 3451TIP3 H171862 11.501 0.290 9.735 -0.7745 -0.2043 1.4316 3451TIP3 H271863 11.487 0.164 9.653 1.1889 0.6061 -0.2233 3452TIP3 OH271864 0.912 2.589 2.271 -0.7471 0.6254 -0.1058 3452TIP3 H171865 0.932 2.496 2.262 -1.1471 0.4008 1.1254 3452TIP3 H271866 0.994 2.633 2.248 -0.5869 -0.0102 -0.8174 3453TIP3 OH271867 1.656 8.871 0.878 0.2154 0.0465 0.1581 3453TIP3 H171868 1.638 8.778 0.885 1.2616 -0.1044 1.2136 3453TIP3 H271869 1.582 8.914 0.921 0.2647 -0.3506 0.6417 3454TIP3 OH271870 1.515 1.736 3.672 0.7095 -0.1078 -0.3830 3454TIP3 H171871 1.499 1.780 3.755 -1.3874 3.0186 -2.2196 3454TIP3 H271872 1.457 1.660 3.672 -0.6240 0.8759 0.3476 3455TIP3 OH271873 9.048 9.449 3.406 0.2660 0.3996 -0.1300 3455TIP3 H171874 9.105 9.374 3.426 -0.9069 -1.3164 -2.6980 3455TIP3 H271875 9.109 9.519 3.382 1.3584 -0.7436 -0.8102 3456TIP3 OH271876 4.108 2.011 1.431 -0.3313 0.3031 -0.2258 3456TIP3 H171877 4.034 2.070 1.442 -0.1116 0.4930 0.2498 3456TIP3 H271878 4.069 1.928 1.402 -0.7113 0.4576 -0.1533 3457TIP3 OH271879 10.439 0.692 2.108 0.3067 -0.1314 0.3641 3457TIP3 H171880 10.494 0.709 2.031 0.8984 -1.1596 0.5488 3457TIP3 H271881 10.480 0.618 2.151 -0.3468 0.0789 1.3772 3458TIP3 OH271882 4.073 9.472 7.582 0.2367 0.1021 -0.1517 3458TIP3 H171883 4.091 9.378 7.586 -0.9609 -0.1412 -0.0342 3458TIP3 H271884 4.063 9.490 7.488 0.0690 0.0259 -0.1491 3459TIP3 OH271885 9.669 10.155 9.722 0.5208 -0.7246 -0.1871 3459TIP3 H171886 9.697 10.077 9.674 0.0633 0.3582 -2.3182 3459TIP3 H271887 9.574 10.157 9.713 0.1236 -1.7277 2.8322 3460TIP3 OH271888 0.843 3.427 1.476 -0.1050 0.6912 -0.1016 3460TIP3 H171889 0.913 3.491 1.472 0.2214 0.5483 2.0110 3460TIP3 H271890 0.887 3.342 1.478 -0.3295 0.5848 0.8721 3461TIP3 OH271891 10.127 0.863 10.091 0.1020 -0.0073 0.0487 3461TIP3 H171892 10.062 0.934 10.085 -0.2711 -0.3165 0.3360 3461TIP3 H271893 10.206 0.899 10.051 -0.1022 0.5503 0.1353 3462TIP3 OH271894 6.931 8.019 9.222 -0.7310 0.4525 -0.6311 3462TIP3 H171895 6.974 8.099 9.191 -1.2168 1.1365 0.4079 3462TIP3 H271896 6.922 7.965 9.144 -1.6617 1.9872 -1.6343 3463TIP3 OH271897 0.314 5.489 2.162 -0.2101 -0.4279 0.7337 3463TIP3 H171898 0.312 5.490 2.066 -0.9208 -0.2102 0.7461 3463TIP3 H271899 0.290 5.400 2.186 -2.5220 0.1371 0.7353 3464TIP3 OH271900 5.333 0.267 0.076 0.1639 1.1303 1.3861 3464TIP3 H171901 5.315 0.328 0.147 1.2709 -0.5339 3.2351 3464TIP3 H271902 5.318 0.180 0.115 0.5772 0.1566 -0.4917 3465TIP3 OH271903 9.892 0.474 9.509 -0.1175 -0.0841 0.2357 3465TIP3 H171904 9.905 0.420 9.431 -0.9645 0.3504 -0.2242 3465TIP3 H271905 9.938 0.555 9.490 0.6194 -0.3927 0.6633 3466TIP3 OH271906 5.531 2.796 4.080 -0.3230 -0.2421 -0.1510 3466TIP3 H171907 5.603 2.846 4.041 -0.6187 -0.1344 -0.5574 3466TIP3 H271908 5.572 2.750 4.153 -0.3316 1.6635 1.1282 3467TIP3 OH271909 5.986 8.728 2.498 1.2963 -0.2126 0.1186 3467TIP3 H171910 6.070 8.687 2.478 0.8878 -0.4565 -1.1852 3467TIP3 H271911 5.925 8.691 2.434 0.3981 0.6500 0.4451 3468TIP3 OH271912 8.775 10.401 9.739 1.0175 -0.1379 -0.2587 3468TIP3 H171913 8.824 10.400 9.657 1.8804 -0.5615 0.2351 3468TIP3 H271914 8.830 10.451 9.799 1.2052 -1.2058 0.5040 3469TIP3 OH271915 1.965 8.997 10.474 0.0140 -0.7260 -0.8485 3469TIP3 H171916 1.897 9.002 10.542 0.9419 0.3464 0.0495 3469TIP3 H271917 1.966 8.905 10.448 -0.3732 -1.1739 0.6052 3470TIP3 OH271918 7.621 11.286 2.340 0.0936 0.1552 0.0525 3470TIP3 H171919 7.706 11.270 2.380 0.3447 -0.3259 -0.6644 3470TIP3 H271920 7.623 11.237 2.258 -0.9026 0.0783 0.0621 3471TIP3 OH271921 1.034 4.739 8.858 0.3893 -0.0162 -0.0042 3471TIP3 H171922 1.031 4.833 8.840 2.9322 -0.1641 -1.6647 3471TIP3 H271923 0.942 4.714 8.870 -0.2693 2.8393 1.7132 3472TIP3 OH271924 6.857 7.299 0.714 -0.6353 -0.6140 -0.2772 3472TIP3 H171925 6.948 7.272 0.725 -0.1666 0.9562 -0.0617 3472TIP3 H271926 6.824 7.306 0.803 0.1973 2.4488 -0.1080 3473TIP3 OH271927 10.317 6.411 1.133 0.2096 0.0754 -0.5461 3473TIP3 H171928 10.396 6.399 1.079 0.3365 0.7542 -0.5249 3473TIP3 H271929 10.325 6.346 1.202 0.4973 -0.2001 -0.8324 3474TIP3 OH271930 7.554 2.525 10.859 -0.3592 0.3711 -0.2131 3474TIP3 H171931 7.507 2.515 10.941 -0.1069 -0.4034 -0.1588 3474TIP3 H271932 7.631 2.468 10.867 -0.1917 0.4864 -0.8756 3475TIP3 OH271933 6.099 6.359 2.910 -0.3348 0.0874 -0.0762 3475TIP3 H171934 6.190 6.345 2.883 -0.6531 0.6534 -1.4912 3475TIP3 H271935 6.048 6.353 2.830 -1.3347 1.6532 0.3840 3476TIP3 OH271936 2.984 0.074 4.174 0.0665 0.0645 0.2792 3476TIP3 H171937 3.018 0.163 4.163 0.6820 -0.1014 0.7987 3476TIP3 H271938 2.915 0.067 4.108 -1.9149 1.8757 1.9820 3477TIP3 OH271939 0.588 0.372 7.909 -0.3371 -1.0591 0.2438 3477TIP3 H171940 0.582 0.284 7.947 -0.3474 -1.0420 0.2814 3477TIP3 H271941 0.676 0.402 7.932 -0.2530 -1.1469 0.0423 3478TIP3 OH271942 7.399 9.793 10.667 -0.0135 0.1478 -0.1082 3478TIP3 H171943 7.473 9.748 10.707 1.6422 -0.4462 -3.4438 3478TIP3 H271944 7.342 9.722 10.637 0.2143 0.4210 -1.2274 3479TIP3 OH271945 0.187 7.352 2.175 -0.2555 -0.0288 0.1042 3479TIP3 H171946 0.259 7.299 2.209 0.0989 1.8001 2.4830 3479TIP3 H271947 0.181 7.426 2.236 -2.0915 1.5443 -1.8379 3480TIP3 OH271948 9.013 1.414 9.645 -0.1186 -0.7425 0.1048 3480TIP3 H171949 8.959 1.335 9.636 -0.1899 -0.5870 -1.0546 3480TIP3 H271950 9.072 1.395 9.718 -1.1701 -1.2514 0.8472 3481TIP3 OH271951 3.049 10.681 8.612 -0.4118 0.1490 -0.2375 3481TIP3 H171952 3.126 10.625 8.601 -1.1543 -0.8243 -0.5508 3481TIP3 H271953 3.085 10.762 8.649 0.5052 -1.0192 1.5696 3482TIP3 OH271954 2.468 2.976 9.352 -0.2054 0.5626 0.1227 3482TIP3 H171955 2.448 2.883 9.368 0.3418 0.7505 2.1987 3482TIP3 H271956 2.458 2.986 9.257 -2.5176 -1.0772 0.0873 3483TIP3 OH271957 1.395 11.809 1.818 -0.0455 -0.0535 -0.3315 3483TIP3 H171958 1.403 11.834 1.726 3.9016 -1.8116 -0.6644 3483TIP3 H271959 1.453 11.869 1.864 1.9174 -2.2277 0.1896 3484TIP3 OH271960 7.593 3.229 1.884 0.1320 -0.1159 -0.3302 3484TIP3 H171961 7.626 3.162 1.944 -0.2455 0.5791 0.6828 3484TIP3 H271962 7.529 3.184 1.830 0.7364 -0.8349 -0.4596 3485TIP3 OH271963 6.766 6.749 2.114 0.4703 0.6414 -0.3581 3485TIP3 H171964 6.836 6.723 2.174 -0.0966 -1.1346 -0.4213 3485TIP3 H271965 6.804 6.736 2.027 0.1530 -0.1167 -0.3907 3486TIP3 OH271966 3.646 2.516 10.442 0.0519 -0.0176 0.4303 3486TIP3 H171967 3.641 2.555 10.530 0.0503 -0.5731 0.6808 3486TIP3 H271968 3.609 2.429 10.453 0.7382 -0.3608 0.0348 3487TIP3 OH271969 3.772 0.745 10.341 -0.5786 0.5858 0.1963 3487TIP3 H171970 3.840 0.783 10.285 -0.7319 0.7548 0.1243 3487TIP3 H271971 3.694 0.798 10.323 -1.1526 -0.5618 -0.9143 3488TIP3 OH271972 1.163 2.687 2.208 -0.0353 -0.3083 0.2603 3488TIP3 H171973 1.244 2.735 2.224 1.0121 -2.2174 1.0214 3488TIP3 H271974 1.188 2.594 2.214 -2.3348 -0.9600 0.9329 3489TIP3 OH271975 6.992 10.466 2.547 0.1140 -0.6381 -0.0783 3489TIP3 H171976 7.011 10.549 2.592 0.5442 -0.3303 -0.8104 3489TIP3 H271977 6.898 10.453 2.560 -0.2048 0.5898 -0.9840 3490TIP3 OH271978 7.216 0.336 3.153 0.3540 0.1830 0.3756 3490TIP3 H171979 7.265 0.275 3.099 -1.7847 -0.7479 -0.6388 3490TIP3 H271980 7.245 0.422 3.125 -0.2840 -0.2860 -1.9332 3491TIP3 OH271981 11.208 10.373 0.786 0.2299 0.1218 0.1411 3491TIP3 H171982 11.235 10.304 0.847 1.2503 -0.0737 -0.5204 3491TIP3 H271983 11.289 10.416 0.761 0.3770 -2.0681 -3.8636 3492TIP3 OH271984 2.502 7.857 0.097 0.2406 0.1156 -0.0399 3492TIP3 H171985 2.487 7.765 0.118 0.2646 0.5900 2.3378 3492TIP3 H271986 2.589 7.876 0.132 0.8116 0.7490 -1.7088 3493TIP3 OH271987 0.177 9.933 8.664 -0.1315 0.5126 -0.4628 3493TIP3 H171988 0.190 9.918 8.570 -0.2474 -0.9217 -0.2656 3493TIP3 H271989 0.239 9.875 8.707 0.1966 1.4395 0.3734 3494TIP3 OH271990 1.526 0.642 0.662 0.0801 0.4662 0.0919 3494TIP3 H171991 1.504 0.590 0.584 1.9906 -0.4287 0.1068 3494TIP3 H271992 1.453 0.625 0.722 0.2685 -1.6634 -0.1774 3495TIP3 OH271993 10.119 10.070 9.897 -0.4448 -0.0515 -0.2706 3495TIP3 H171994 10.206 10.106 9.880 -1.3047 2.0516 -0.5763 3495TIP3 H271995 10.085 10.047 9.810 -1.4189 2.3153 -0.6026 3496TIP3 OH271996 2.534 2.198 7.708 0.4895 -0.4930 0.3202 3496TIP3 H171997 2.552 2.265 7.642 -0.3829 -0.1858 0.3869 3496TIP3 H271998 2.487 2.129 7.662 -0.4036 -0.1338 0.6736 3497TIP3 OH271999 11.562 8.992 1.844 -0.3105 -0.3450 0.4156 3497TIP3 H172000 11.612 9.019 1.767 -0.7911 1.3925 0.6644 3497TIP3 H272001 11.537 8.902 1.826 0.3087 -0.2489 -1.0813 3498TIP3 OH272002 9.215 10.452 2.060 0.4873 -0.3697 0.1256 3498TIP3 H172003 9.152 10.437 1.990 1.0659 -0.6771 -0.3345 3498TIP3 H272004 9.166 10.436 2.141 0.1653 -1.2931 -0.2470 3499TIP3 OH272005 4.605 3.793 0.146 0.6627 0.2960 0.3396 3499TIP3 H172006 4.644 3.816 0.230 0.6537 0.9832 0.1619 3499TIP3 H272007 4.516 3.828 0.151 -0.4664 -2.4243 1.2798 3500TIP3 OH272008 7.583 3.330 1.084 0.2641 -0.1024 0.4558 3500TIP3 H172009 7.559 3.340 1.176 -0.2358 -0.2784 0.3453 3500TIP3 H272010 7.647 3.258 1.084 -0.0765 -0.4052 0.6106 3501TIP3 OH272011 3.180 8.683 3.046 0.3136 0.3533 0.2698 3501TIP3 H172012 3.111 8.741 3.077 -0.9902 -0.7896 -0.3664 3501TIP3 H272013 3.204 8.718 2.960 -0.4311 0.0009 -0.0889 3502TIP3 OH272014 11.950 10.670 9.053 -0.1749 0.0127 -0.3873 3502TIP3 H172015 11.919 10.639 8.967 1.8524 -1.0130 -0.8335 3502TIP3 H272016 11.906 10.613 9.116 -0.7912 -0.0119 -0.8299 3503TIP3 OH272017 1.479 6.801 3.751 -0.1535 -0.4800 -0.0441 3503TIP3 H172018 1.392 6.793 3.789 -0.7446 0.2569 -1.1963 3503TIP3 H272019 1.525 6.862 3.809 -1.1513 0.8993 -0.6483 3504TIP3 OH272020 0.671 7.360 8.778 0.4409 0.1032 0.2127 3504TIP3 H172021 0.734 7.431 8.765 1.4217 -1.0840 -2.1999 3504TIP3 H272022 0.703 7.288 8.723 -1.4627 -1.6026 1.1630 3505TIP3 OH272023 0.241 6.853 0.398 -0.4797 0.3307 -0.0172 3505TIP3 H172024 0.307 6.907 0.440 -1.1879 0.1867 1.3255 3505TIP3 H272025 0.277 6.764 0.402 -0.0555 0.4596 -0.7397 3506TIP3 OH272026 9.745 2.501 9.134 -0.3006 -0.3407 -0.4575 3506TIP3 H172027 9.762 2.510 9.228 0.4049 -1.2571 -0.4871 3506TIP3 H272028 9.650 2.493 9.128 -0.2116 -2.8960 0.4463 3507TIP3 OH272029 4.425 1.928 0.527 -0.2947 0.4774 0.6417 3507TIP3 H172030 4.373 2.006 0.546 1.3452 1.0815 3.0525 3507TIP3 H272031 4.516 1.958 0.532 0.3997 -1.6660 2.3950 3508TIP3 OH272032 11.725 8.362 1.160 0.4265 0.0571 0.3382 3508TIP3 H172033 11.782 8.292 1.127 0.5934 -0.6888 2.1134 3508TIP3 H272034 11.700 8.411 1.082 1.9301 -0.7743 -0.7152 3509TIP3 OH272035 8.832 5.608 2.192 0.0397 -0.7238 0.1744 3509TIP3 H172036 8.760 5.546 2.183 -0.0556 -0.3870 -1.8228 3509TIP3 H272037 8.793 5.693 2.172 1.0972 -0.6260 -1.7298 3510TIP3 OH272038 9.453 9.479 8.621 -0.2892 0.6306 -0.2286 3510TIP3 H172039 9.359 9.500 8.617 -0.4494 -0.0135 -4.3012 3510TIP3 H272040 9.455 9.385 8.640 -0.4009 0.8130 0.7191 3511TIP3 OH272041 3.135 7.375 2.528 -0.0793 -0.3490 0.3118 3511TIP3 H172042 3.097 7.355 2.442 -1.9391 -0.1676 1.0352 3511TIP3 H272043 3.128 7.294 2.578 0.6267 -0.3429 0.4379 3512TIP3 OH272044 6.628 4.525 2.118 0.2889 1.1428 -0.5792 3512TIP3 H172045 6.571 4.586 2.165 -0.4820 -0.3609 0.5392 3512TIP3 H272046 6.716 4.542 2.151 -0.2143 0.2458 1.3514 3513TIP3 OH272047 7.006 8.831 2.159 0.3217 0.0151 0.4997 3513TIP3 H172048 6.923 8.804 2.120 0.2429 0.9582 -0.0188 3513TIP3 H272049 6.980 8.894 2.227 0.7035 2.4597 -1.4913 3514TIP3 OH272050 10.639 2.302 9.680 -0.2783 0.2962 -0.0570 3514TIP3 H172051 10.566 2.255 9.639 0.2602 -0.5351 -0.0924 3514TIP3 H272052 10.628 2.285 9.773 0.3792 -0.6163 -0.1291 3515TIP3 OH272053 8.388 5.868 0.417 -0.2507 0.2236 0.4387 3515TIP3 H172054 8.428 5.781 0.405 0.0013 0.1666 1.6124 3515TIP3 H272055 8.297 5.857 0.388 -0.9417 -1.1220 2.8819 3516TIP3 OH272056 8.707 0.337 10.424 0.3998 0.0691 -0.0062 3516TIP3 H172057 8.648 0.262 10.433 0.8708 -0.6808 -2.4760 3516TIP3 H272058 8.794 0.302 10.441 0.5562 0.2114 -0.5025 3517TIP3 OH272059 1.268 6.755 10.622 0.4435 0.3393 0.5114 3517TIP3 H172060 1.361 6.739 10.607 0.3026 -0.5180 0.5398 3517TIP3 H272061 1.247 6.705 10.701 -1.2229 -4.0129 -2.2881 3518TIP3 OH272062 5.666 8.489 0.702 0.0193 -0.3444 -0.0818 3518TIP3 H172063 5.737 8.483 0.766 0.8880 0.1559 -0.9768 3518TIP3 H272064 5.625 8.574 0.719 0.2028 -0.2439 -0.1491 3519TIP3 OH272065 9.479 3.741 10.130 0.3367 -0.0934 0.0514 3519TIP3 H172066 9.452 3.761 10.040 -0.7243 0.3346 0.4456 3519TIP3 H272067 9.482 3.646 10.134 0.7576 -0.1110 -0.5368 3520TIP3 OH272068 5.853 8.381 8.138 0.8786 -0.3652 -0.5250 3520TIP3 H172069 5.816 8.424 8.061 1.4108 1.1508 0.0239 3520TIP3 H272070 5.873 8.453 8.198 0.5843 -1.4964 0.9860 3521TIP3 OH272071 7.513 11.710 10.960 -0.0671 0.2562 0.1383 3521TIP3 H172072 7.507 11.618 10.935 0.9824 0.3078 -0.3503 3521TIP3 H272073 7.461 11.716 11.040 -0.7217 -0.6102 -0.2053 3522TIP3 OH272074 3.519 1.934 2.290 -0.4085 -0.7773 -0.2584 3522TIP3 H172075 3.483 1.849 2.263 -0.7079 -0.6753 -0.1818 3522TIP3 H272076 3.613 1.918 2.299 -0.4133 -1.0037 -0.6142 3523TIP3 OH272077 3.225 11.580 7.623 -0.2696 0.4120 -0.1754 3523TIP3 H172078 3.255 11.531 7.546 -0.7181 -2.5278 1.4039 3523TIP3 H272079 3.148 11.627 7.592 0.9542 1.3062 -2.1002 3524TIP3 OH272080 5.350 0.710 10.295 -0.0811 0.0281 -0.0143 3524TIP3 H172081 5.274 0.767 10.287 -0.8173 -1.2235 -3.3919 3524TIP3 H272082 5.424 0.766 10.273 -0.4956 0.3038 -0.7222 3525TIP3 OH272083 0.458 1.503 2.474 -0.4673 0.5416 0.0024 3525TIP3 H172084 0.502 1.498 2.559 2.9015 -0.5466 -1.6043 3525TIP3 H272085 0.482 1.590 2.440 -0.8104 0.5237 -0.2887 3526TIP3 OH272086 6.070 11.125 2.412 -0.4672 -0.8813 0.0299 3526TIP3 H172087 6.025 11.041 2.400 -1.4011 -0.7273 2.1057 3526TIP3 H272088 6.146 11.103 2.466 0.5805 -0.7109 -1.3146 3527TIP3 OH272089 1.124 5.564 9.450 -0.0738 0.8428 -0.1467 3527TIP3 H172090 1.050 5.506 9.434 -0.0490 1.0530 -1.0800 3527TIP3 H272091 1.104 5.644 9.402 1.1529 0.5672 -1.1969 3528TIP3 OH272092 4.868 2.722 3.178 0.5567 -0.1989 -0.4615 3528TIP3 H172093 4.877 2.676 3.094 -1.7212 2.1692 -2.1525 3528TIP3 H272094 4.917 2.803 3.166 -1.9144 1.3649 -0.5912 3529TIP3 OH272095 8.531 2.110 10.255 0.3304 0.1095 -0.2975 3529TIP3 H172096 8.614 2.153 10.272 0.0214 0.2436 1.0379 3529TIP3 H272097 8.527 2.100 10.160 1.0669 1.6821 -0.5177 3530TIP3 OH272098 4.592 2.283 9.816 -0.6223 0.0316 0.2318 3530TIP3 H172099 4.654 2.353 9.837 -1.0658 0.0068 1.7547 3530TIP3 H272100 4.569 2.298 9.724 1.9324 -0.2128 -0.5323 3531TIP3 OH272101 5.024 8.463 1.154 0.2330 0.2018 -0.2539 3531TIP3 H172102 5.080 8.387 1.169 -0.2117 0.0737 0.8395 3531TIP3 H272103 5.072 8.536 1.194 -1.6191 -0.3775 3.4449 3532TIP3 OH272104 9.177 1.478 0.295 0.5135 -0.1658 -0.1133 3532TIP3 H172105 9.182 1.387 0.322 -0.2535 -0.0355 0.5054 3532TIP3 H272106 9.094 1.486 0.248 -0.1356 0.5022 1.0770 3533TIP3 OH272107 0.738 1.971 1.750 -0.5253 0.1316 -0.5502 3533TIP3 H172108 0.790 2.046 1.778 -0.4743 -0.3270 0.6287 3533TIP3 H272109 0.742 1.973 1.655 2.6544 -0.5612 -0.5186 3534TIP3 OH272110 10.939 2.929 10.915 0.1083 -0.3658 -0.2803 3534TIP3 H172111 10.907 2.888 10.995 -0.4375 0.0234 -0.2891 3534TIP3 H272112 10.988 3.006 10.946 2.3529 -1.7545 -0.1880 3535TIP3 OH272113 7.217 6.434 7.978 0.2916 0.1278 -0.1871 3535TIP3 H172114 7.175 6.499 7.921 -1.0249 -2.1292 -1.9729 3535TIP3 H272115 7.144 6.397 8.028 0.5631 -1.6613 -1.0360 3536TIP3 OH272116 5.521 10.080 6.817 -0.6348 -0.1717 0.4275 3536TIP3 H172117 5.589 10.104 6.754 -1.2604 0.7095 0.0783 3536TIP3 H272118 5.529 9.985 6.825 0.0714 -0.1847 -0.2565 3537TIP3 OH272119 11.118 0.762 9.427 -0.4439 0.9797 -0.9365 3537TIP3 H172120 11.063 0.811 9.487 -0.2646 1.2461 -0.9861 3537TIP3 H272121 11.083 0.781 9.340 -0.9391 0.2929 -0.8907 3538TIP3 OH272122 2.929 7.827 2.580 -0.0994 -0.4691 -0.2487 3538TIP3 H172123 2.978 7.849 2.500 0.9498 0.4732 0.6203 3538TIP3 H272124 2.892 7.910 2.609 -0.1973 -0.7391 0.4183 3539TIP3 OH272125 9.508 4.456 7.918 -0.3815 -0.2520 0.2441 3539TIP3 H172126 9.524 4.364 7.900 -0.7973 -0.6704 1.8151 3539TIP3 H272127 9.593 4.498 7.905 0.1952 -1.1332 1.0079 3540TIP3 OH272128 2.462 1.483 8.164 0.2119 -0.3863 -0.6664 3540TIP3 H172129 2.407 1.557 8.188 -1.2233 -2.0896 1.7398 3540TIP3 H272130 2.401 1.422 8.121 1.1734 -0.5713 -1.8152 3541TIP3 OH272131 2.570 6.260 2.707 0.5271 0.3054 0.3639 3541TIP3 H172132 2.629 6.291 2.638 -0.4336 -0.7941 -1.0296 3541TIP3 H272133 2.485 6.251 2.663 0.1005 -1.4134 1.4249 3542TIP3 OH272134 7.661 2.150 2.399 -0.4399 -0.1034 -0.0622 3542TIP3 H172135 7.636 2.211 2.468 -2.3027 -1.1799 0.3034 3542TIP3 H272136 7.683 2.069 2.445 1.7002 0.1573 -0.5510 3543TIP3 OH272137 1.441 11.268 9.295 0.4082 0.4170 0.2891 3543TIP3 H172138 1.402 11.186 9.326 0.9611 0.4718 1.1546 3543TIP3 H272139 1.480 11.307 9.373 -0.5594 1.9251 0.0674 3544TIP3 OH272140 10.575 5.944 10.152 0.5230 0.4581 -0.2689 3544TIP3 H172141 10.520 6.020 10.133 0.4687 0.3822 -0.4164 3544TIP3 H272142 10.528 5.896 10.220 -0.0457 -0.0877 -1.0287 3545TIP3 OH272143 0.254 0.989 8.268 -0.2789 -0.4387 -0.2104 3545TIP3 H172144 0.337 1.024 8.234 1.3604 -2.7206 1.1337 3545TIP3 H272145 0.248 0.901 8.231 -0.0820 -1.7637 2.6437 3546TIP3 OH272146 11.914 5.035 0.928 -0.4345 0.6834 -0.2422 3546TIP3 H172147 12.006 5.017 0.948 -0.4739 1.9100 1.1866 3546TIP3 H272148 11.900 4.995 0.842 1.1203 -0.4984 0.0026 3547TIP3 OH272149 6.013 10.981 3.355 0.3608 0.3748 -0.6232 3547TIP3 H172150 5.993 10.986 3.449 -1.7769 0.5773 -1.0360 3547TIP3 H272151 5.959 10.908 3.324 -0.8287 1.8134 -2.0865 3548TIP3 OH272152 10.872 0.649 2.197 0.0052 0.2801 0.2833 3548TIP3 H172153 10.881 0.733 2.151 1.2273 0.3620 0.6328 3548TIP3 H272154 10.957 0.607 2.186 -0.8020 -1.2543 -0.4903 3549TIP3 OH272155 10.935 10.040 1.129 0.0507 0.8243 0.1824 3549TIP3 H172156 11.014 10.037 1.075 0.9137 0.9316 1.4050 3549TIP3 H272157 10.887 9.960 1.106 -0.8630 2.0175 -2.5177 3550TIP3 OH272158 10.534 9.536 10.435 0.3740 0.2538 -0.3578 3550TIP3 H172159 10.534 9.517 10.529 -0.4229 -0.7046 -0.5351 3550TIP3 H272160 10.609 9.487 10.401 -0.6579 -1.2691 -0.5445 3551TIP3 OH272161 12.157 1.801 0.190 0.1734 0.1051 -0.0326 3551TIP3 H172162 12.095 1.810 0.262 -0.6787 -2.5437 -0.3390 3551TIP3 H272163 0.064 1.754 0.228 1.4988 2.0785 -0.0077 3552TIP3 OH272164 9.247 3.546 0.872 0.1235 -0.2460 -0.3679 3552TIP3 H172165 9.164 3.589 0.896 0.3635 1.2730 -2.0381 3552TIP3 H272166 9.226 3.453 0.870 -1.2799 0.0271 0.1845 3553TIP3 OH272167 6.315 2.811 2.358 1.2766 -0.0226 0.1936 3553TIP3 H172168 6.283 2.900 2.343 2.3412 0.0661 -1.9502 3553TIP3 H272169 6.241 2.755 2.336 1.4501 0.2915 -1.3765 3554TIP3 OH272170 0.115 8.014 0.242 0.4267 -0.2282 0.5587 3554TIP3 H172171 0.169 8.010 0.163 0.7489 1.0680 0.6967 3554TIP3 H272172 0.118 7.924 0.276 0.8286 -0.6578 -0.5269 3555TIP3 OH272173 11.569 8.717 8.803 -0.5931 -0.4315 0.8003 3555TIP3 H172174 11.646 8.768 8.776 -0.0167 -1.5614 0.2597 3555TIP3 H272175 11.558 8.739 8.895 0.5924 -0.5062 0.9824 3556TIP3 OH272176 10.911 1.055 9.032 -0.1547 -0.2033 -0.4324 3556TIP3 H172177 10.887 1.066 8.940 -0.3433 1.3103 -0.2224 3556TIP3 H272178 10.852 1.113 9.080 1.6792 1.0777 0.3946 3557TIP3 OH272179 8.919 2.858 2.872 0.3802 0.5705 0.1024 3557TIP3 H172180 8.953 2.877 2.785 -2.7042 3.0646 -0.7632 3557TIP3 H272181 8.825 2.845 2.858 0.0962 -0.9660 2.8420 3558TIP3 OH272182 8.969 1.680 0.010 -0.2049 0.0659 -0.1640 3558TIP3 H172183 8.971 1.629 10.997 -0.0172 -0.0513 -0.0899 3558TIP3 H272184 8.912 1.630 0.069 0.8665 -0.6710 0.2930 3559TIP3 OH272185 11.522 8.966 0.427 0.5368 0.1344 -0.3782 3559TIP3 H172186 11.506 8.966 0.522 -1.0041 -0.3284 -0.6129 3559TIP3 H272187 11.529 9.059 0.405 -1.0778 0.3504 -0.0935 3560TIP3 OH272188 4.938 5.044 11.050 0.2134 -0.1224 0.7236 3560TIP3 H172189 5.019 5.021 0.028 2.3564 -0.3888 -2.8109 3560TIP3 H272190 4.953 5.133 11.019 -0.2532 -0.6272 -1.0551 3561TIP3 OH272191 10.354 12.017 8.174 -0.5700 -0.0500 -0.2324 3561TIP3 H172192 10.293 12.025 8.101 0.1231 0.2257 -0.7991 3561TIP3 H272193 10.302 12.038 8.252 -0.9298 1.3721 -0.8174 3562TIP3 OH272194 3.454 10.648 10.877 0.1705 0.2555 -0.5233 3562TIP3 H172195 3.462 10.744 10.883 0.5006 0.1734 0.7052 3562TIP3 H272196 3.360 10.632 10.871 0.0183 0.6133 0.6530 3563TIP3 OH272197 3.078 5.176 0.614 -0.2203 -0.1311 -0.4882 3563TIP3 H172198 3.010 5.233 0.578 0.2700 0.2390 -0.8286 3563TIP3 H272199 3.067 5.094 0.566 1.4368 0.8385 -2.6806 3564TIP3 OH272200 10.370 11.797 9.644 -0.5493 0.2138 -0.4145 3564TIP3 H172201 10.331 11.849 9.715 -0.7664 -2.2779 1.4379 3564TIP3 H272202 10.464 11.812 9.654 -0.6636 1.4027 -0.9150 3565TIP3 OH272203 8.158 4.625 0.896 0.3275 0.3771 -0.5661 3565TIP3 H172204 8.245 4.647 0.863 0.7690 2.3984 1.6696 3565TIP3 H272205 8.099 4.676 0.841 0.7660 0.9645 -0.5042 3566TIP3 OH272206 3.932 2.680 2.455 0.3740 0.3183 0.9476 3566TIP3 H172207 3.896 2.725 2.531 0.7714 -0.4500 1.6082 3566TIP3 H272208 3.937 2.588 2.482 -0.9937 -0.2547 -0.5654 3567TIP3 OH272209 7.096 3.982 3.268 0.3083 0.5089 0.7319 3567TIP3 H172210 7.001 3.991 3.275 0.1040 -1.8019 1.5487 3567TIP3 H272211 7.111 3.954 3.178 0.2563 1.1440 0.5207 3568TIP3 OH272212 7.841 0.621 9.611 0.3674 -0.4035 -0.4342 3568TIP3 H172213 7.776 0.655 9.673 2.2929 -1.2067 2.2419 3568TIP3 H272214 7.925 0.640 9.652 1.7814 -1.2061 -2.7648 3569TIP3 OH272215 3.457 6.723 0.106 -0.1627 0.1332 -0.2769 3569TIP3 H172216 3.368 6.743 0.076 -0.3929 1.3900 1.0831 3569TIP3 H272217 3.509 6.797 0.075 -0.5942 2.0049 3.0082 3570TIP3 OH272218 8.591 0.626 0.866 0.3480 -0.1847 0.1787 3570TIP3 H172219 8.520 0.562 0.869 -0.1528 0.3935 1.7143 3570TIP3 H272220 8.551 0.708 0.895 1.6781 0.1035 1.3413 3571TIP3 OH272221 11.848 6.794 7.346 -0.0486 -0.2667 -0.0232 3571TIP3 H172222 11.869 6.715 7.297 0.3374 0.3853 -0.9248 3571TIP3 H272223 11.926 6.811 7.400 0.2875 0.0619 -0.5969 3572TIP3 OH272224 10.818 5.444 7.139 -0.3970 0.5492 0.6070 3572TIP3 H172225 10.813 5.473 7.048 1.2677 1.3988 0.7541 3572TIP3 H272226 10.745 5.489 7.182 0.4174 2.3513 0.2272 3573TIP3 OH272227 0.433 9.317 1.381 0.5882 -0.2996 -0.9167 3573TIP3 H172228 0.469 9.397 1.344 0.2270 0.3623 0.1191 3573TIP3 H272229 0.509 9.271 1.416 0.5555 0.7965 0.7044 3574TIP3 OH272230 1.007 7.747 6.760 -0.2479 -0.1292 0.2857 3574TIP3 H172231 0.990 7.654 6.751 0.0799 -0.1382 -0.3234 3574TIP3 H272232 1.103 7.754 6.764 -0.2925 0.1139 1.2125 3575TIP3 OH272233 10.147 0.419 3.053 0.2989 0.3934 0.0490 3575TIP3 H172234 10.165 0.387 3.141 -0.8084 0.6735 0.3932 3575TIP3 H272235 10.232 0.415 3.008 0.6727 -0.7389 0.8002 3576TIP3 OH272236 6.783 11.851 10.178 -0.3112 -0.1055 0.5741 3576TIP3 H172237 6.726 11.788 10.133 -0.6040 1.3138 -1.1888 3576TIP3 H272238 6.870 11.811 10.175 -0.2126 0.1187 -1.8215 3577TIP3 OH272239 3.359 6.041 0.689 -0.5231 0.2852 -0.3604 3577TIP3 H172240 3.369 6.125 0.733 -1.8902 -0.2329 1.0197 3577TIP3 H272241 3.418 6.046 0.614 2.4600 0.9999 1.8208 3578TIP3 OH272242 11.855 1.468 1.655 0.1077 0.5986 0.1258 3578TIP3 H172243 11.788 1.405 1.628 -0.9360 1.3462 0.8847 3578TIP3 H272244 11.909 1.480 1.578 -1.5915 1.1737 -1.0295 3579TIP3 OH272245 0.902 5.817 9.079 0.0209 -0.0535 -0.2517 3579TIP3 H172246 0.844 5.886 9.048 -1.3576 -0.6869 0.8030 3579TIP3 H272247 0.851 5.736 9.069 0.6727 -0.6205 0.7683 3580TIP3 OH272248 1.068 4.718 7.581 0.0445 -0.1679 -0.2767 3580TIP3 H172249 1.069 4.761 7.495 2.6781 1.2372 0.3383 3580TIP3 H272250 1.025 4.634 7.566 -0.1710 0.3261 -2.8181 3581TIP3 OH272251 2.288 8.114 9.614 0.2267 -0.1377 0.1253 3581TIP3 H172252 2.353 8.045 9.628 1.5976 1.2147 0.6878 3581TIP3 H272253 2.230 8.108 9.689 0.9530 -0.0373 0.7055 3582TIP3 OH272254 2.663 5.955 1.568 -0.1652 -0.0363 -0.2870 3582TIP3 H172255 2.606 5.880 1.586 1.6491 -1.4633 -0.1879 3582TIP3 H272256 2.604 6.030 1.566 -1.8538 -1.2465 1.1330 3583TIP3 OH272257 1.133 11.183 3.990 -0.0867 0.3099 0.3725 3583TIP3 H172258 1.127 11.271 3.954 -1.2096 0.6112 1.2387 3583TIP3 H272259 1.066 11.134 3.943 0.9469 -0.2649 -0.5466 3584TIP3 OH272260 9.421 7.955 1.049 0.0605 -0.1900 -0.0572 3584TIP3 H172261 9.470 7.874 1.062 -1.4545 -1.0753 0.2881 3584TIP3 H272262 9.380 7.944 0.963 -0.8701 -0.1816 0.3820 3585TIP3 OH272263 1.175 7.312 0.132 0.2770 0.1105 0.1714 3585TIP3 H172264 1.248 7.261 0.167 0.0219 0.3308 1.0459 3585TIP3 H272265 1.099 7.282 0.182 -0.3961 -0.6555 -1.2276 3586TIP3 OH272266 0.501 11.839 9.077 0.1323 0.3219 -0.1519 3586TIP3 H172267 0.581 11.787 9.081 -0.9022 -1.2545 1.3995 3586TIP3 H272268 0.442 11.797 9.140 -1.5076 2.1345 -0.3906 3587TIP3 OH272269 9.208 2.945 2.015 0.3288 0.5220 -0.7016 3587TIP3 H172270 9.160 3.018 1.976 0.5847 -0.0328 -2.1126 3587TIP3 H272271 9.293 2.947 1.972 0.3317 -0.6150 -0.7658 3588TIP3 OH272272 6.207 11.465 9.288 0.1804 0.0420 -0.3605 3588TIP3 H172273 6.152 11.477 9.365 1.1873 0.1122 0.3756 3588TIP3 H272274 6.291 11.505 9.311 0.5850 -0.1521 -1.3999 3589TIP3 OH272275 6.562 11.469 7.775 0.3701 0.3483 0.0824 3589TIP3 H172276 6.524 11.509 7.697 1.6424 1.6581 0.0988 3589TIP3 H272277 6.505 11.495 7.847 -0.2492 -0.0466 -0.2524 3590TIP3 OH272278 11.059 4.279 1.947 -0.0344 -0.1688 -0.0253 3590TIP3 H172279 11.071 4.248 2.037 -0.3418 -0.8710 -0.2177 3590TIP3 H272280 11.076 4.373 1.952 -1.2276 0.0289 1.0146 3591TIP3 OH272281 4.017 11.840 0.057 -0.3764 -0.5065 -0.5791 3591TIP3 H172282 3.925 11.841 0.084 -0.2336 0.0477 -0.0978 3591TIP3 H272283 4.016 11.879 11.037 -0.4198 1.0475 0.0733 3592TIP3 OH272284 8.337 11.154 11.052 0.2596 0.5067 0.1346 3592TIP3 H172285 8.420 11.108 11.043 0.1199 -0.2260 2.0835 3592TIP3 H272286 8.305 11.129 0.071 -2.0823 0.6494 -0.6177 3593TIP3 OH272287 9.992 2.108 2.958 0.2052 0.4756 0.3793 3593TIP3 H172288 10.064 2.169 2.944 0.1594 0.9671 2.0521 3593TIP3 H272289 10.018 2.029 2.912 0.6297 1.4734 -1.1771 3594TIP3 OH272290 3.578 10.039 0.666 0.1071 -0.3273 -0.3733 3594TIP3 H172291 3.573 9.948 0.637 -0.5387 -1.4615 2.8769 3594TIP3 H272292 3.489 10.060 0.694 0.4383 1.0182 -0.2564 3595TIP3 OH272293 0.394 5.710 1.466 0.1407 -0.6077 0.0888 3595TIP3 H172294 0.406 5.759 1.548 -2.4179 0.2684 0.0266 3595TIP3 H272295 0.455 5.751 1.405 0.1817 0.5256 0.8544 3596TIP3 OH272296 4.382 4.016 2.743 0.3273 -0.3136 -0.6147 3596TIP3 H172297 4.390 4.044 2.652 2.2321 -0.0246 -0.4127 3596TIP3 H272298 4.328 4.083 2.785 0.6326 0.3376 -1.2437 3597TIP3 OH272299 0.647 0.895 1.727 0.4105 0.0146 -0.0718 3597TIP3 H172300 0.680 0.945 1.652 -0.3731 1.4252 0.4872 3597TIP3 H272301 0.720 0.838 1.751 0.9013 0.0046 -1.4973 3598TIP3 OH272302 9.236 6.197 0.689 0.3723 0.2222 0.4907 3598TIP3 H172303 9.178 6.129 0.655 2.0536 -0.1847 -1.7246 3598TIP3 H272304 9.177 6.259 0.732 -1.7094 -0.2894 -1.4458 3599TIP3 OH272305 3.004 3.971 9.566 -0.8743 0.2273 -0.0071 3599TIP3 H172306 3.028 3.878 9.573 1.4826 0.9295 3.0201 3599TIP3 H272307 3.078 4.011 9.519 -1.2358 0.7962 -0.1024 3600TIP3 OH272308 5.870 4.211 1.822 0.2216 -0.2868 0.3690 3600TIP3 H172309 5.870 4.271 1.897 -1.4905 2.1486 -1.3801 3600TIP3 H272310 5.818 4.136 1.851 -0.0789 0.4146 1.7462 3601TIP3 OH272311 7.298 4.279 0.148 0.0356 -0.0999 -0.5621 3601TIP3 H172312 7.388 4.312 0.137 -0.7010 1.8831 -1.1035 3601TIP3 H272313 7.284 4.278 0.242 0.6236 -0.4275 -0.4732 3602TIP3 OH272314 6.076 0.853 8.971 0.1975 -0.0929 -0.4602 3602TIP3 H172315 6.127 0.776 8.947 -0.6527 -0.7241 -0.3111 3602TIP3 H272316 6.033 0.879 8.890 0.0153 -0.1446 -0.3819 3603TIP3 OH272317 4.216 12.094 8.908 0.2317 0.9182 -0.1535 3603TIP3 H172318 4.304 12.117 8.879 -0.5542 2.3597 -1.5002 3603TIP3 H272319 4.162 12.101 8.830 -1.0549 -0.1803 0.6003 3604TIP3 OH272320 0.659 2.517 9.519 0.2804 0.0688 0.2188 3604TIP3 H172321 0.688 2.428 9.537 0.1621 -0.0788 -0.3066 3604TIP3 H272322 0.726 2.552 9.460 -0.5418 -0.2441 -0.9331 3605TIP3 OH272323 3.207 4.431 2.864 0.0474 0.1870 0.0120 3605TIP3 H172324 3.207 4.504 2.927 0.3152 0.0527 0.1682 3605TIP3 H272325 3.257 4.362 2.907 -0.3121 -0.1348 -0.0856 3606TIP3 OH272326 9.615 4.644 10.263 0.2543 -0.3483 0.3676 3606TIP3 H172327 9.524 4.654 10.235 0.2750 -0.4662 0.2588 3606TIP3 H272328 9.609 4.593 10.344 0.2235 -0.3511 0.3633 3607TIP3 OH272329 10.870 5.592 8.298 -0.3604 -0.7575 0.2178 3607TIP3 H172330 10.817 5.591 8.378 -1.0481 -0.7946 -0.2364 3607TIP3 H272331 10.855 5.678 8.260 1.1177 -0.1740 0.8728 3608TIP3 OH272332 10.113 11.389 7.182 0.6992 0.6296 -0.0011 3608TIP3 H172333 10.050 11.317 7.186 -0.2669 1.4545 -0.0360 3608TIP3 H272334 10.061 11.466 7.158 1.9915 1.0061 -1.8938 3609TIP3 OH272335 7.502 8.846 1.770 0.0667 -0.3406 0.1926 3609TIP3 H172336 7.579 8.901 1.788 -0.3838 0.7897 -1.1171 3609TIP3 H272337 7.514 8.818 1.679 -1.5489 0.6821 -0.3712 3610TIP3 OH272338 9.951 7.323 8.655 0.4050 0.0780 0.1661 3610TIP3 H172339 9.986 7.381 8.587 2.3164 0.0824 1.0783 3610TIP3 H272340 9.876 7.280 8.614 -0.3709 2.2842 -0.9310 3611TIP3 OH272341 3.285 7.502 3.851 0.0539 0.1707 0.1281 3611TIP3 H172342 3.274 7.549 3.934 1.2467 -1.7216 1.4535 3611TIP3 H272343 3.342 7.428 3.873 -2.3432 -2.3982 -1.5792 3612TIP3 OH272344 8.830 10.413 7.575 0.0799 -0.3756 -0.1575 3612TIP3 H172345 8.911 10.402 7.524 0.8192 -0.2024 0.9286 3612TIP3 H272346 8.762 10.426 7.509 1.3691 2.5455 -1.1212 3613TIP3 OH272347 4.415 4.787 8.482 0.2953 -0.1408 0.1191 3613TIP3 H172348 4.331 4.764 8.443 1.0296 -0.5245 -1.3277 3613TIP3 H272349 4.396 4.863 8.538 -0.9993 -0.2326 -0.1582 3614TIP3 OH272350 4.131 1.579 0.999 0.2478 -0.5544 0.4093 3614TIP3 H172351 4.145 1.668 0.967 1.0681 -1.2277 -1.2136 3614TIP3 H272352 4.217 1.537 0.991 0.1943 -1.1585 2.3836 3615TIP3 OH272353 0.612 4.630 2.091 -0.2676 1.3017 0.4706 3615TIP3 H172354 0.642 4.563 2.029 0.3292 0.3207 1.7711 3615TIP3 H272355 0.548 4.585 2.146 0.1538 1.7945 1.3806 3616TIP3 OH272356 3.513 1.715 9.424 0.1036 0.1798 -0.5873 3616TIP3 H172357 3.534 1.626 9.394 0.4668 -0.0517 0.3194 3616TIP3 H272358 3.580 1.770 9.384 0.6992 -0.1514 -0.0650 3617TIP3 OH272359 12.078 5.797 2.076 0.0099 -0.5357 -0.0622 3617TIP3 H172360 12.146 5.780 2.141 -0.0523 -0.7879 -0.0628 3617TIP3 H272361 12.126 5.809 1.994 0.0427 -0.9421 -0.1075 3618TIP3 OH272362 11.325 6.332 3.463 -0.1452 -0.2771 -0.2926 3618TIP3 H172363 11.249 6.389 3.472 1.5402 2.3179 -1.3422 3618TIP3 H272364 11.382 6.356 3.536 -0.1976 -2.0853 0.4001 3619TIP3 OH272365 0.852 5.877 0.250 -0.5622 0.2969 0.6464 3619TIP3 H172366 0.773 5.830 0.225 -0.4679 1.1287 -1.4678 3619TIP3 H272367 0.862 5.861 0.343 -1.5179 -2.3388 0.3568 3620TIP3 OH272368 3.736 3.175 9.693 0.3543 0.0678 -0.1673 3620TIP3 H172369 3.674 3.126 9.748 1.5355 -1.5617 -0.2031 3620TIP3 H272370 3.716 3.267 9.710 -0.9781 -0.4093 1.0541 3621TIP3 OH272371 10.141 1.539 2.893 -0.2787 -0.5789 0.1722 3621TIP3 H172372 10.049 1.530 2.867 -0.2570 -2.2389 0.5432 3621TIP3 H272373 10.162 1.456 2.935 1.1716 0.0917 0.8383 3622TIP3 OH272374 7.580 4.117 2.139 0.6626 0.3347 -0.3352 3622TIP3 H172375 7.566 4.023 2.129 1.3504 0.4079 -2.4682 3622TIP3 H272376 7.493 4.152 2.160 0.1044 -0.6102 -1.0050 3623TIP3 OH272377 9.676 2.868 8.617 0.3681 0.3461 -0.3678 3623TIP3 H172378 9.709 2.905 8.535 1.1987 -0.7242 -0.5458 3623TIP3 H272379 9.665 2.775 8.597 0.8303 0.0301 0.8120 3624TIP3 OH272380 2.055 2.448 9.384 -0.5610 0.1589 0.3298 3624TIP3 H172381 2.050 2.452 9.480 1.0515 -1.8842 0.5698 3624TIP3 H272382 2.083 2.535 9.357 -2.3488 1.1836 1.5611 3625TIP3 OH272383 3.417 3.772 10.533 0.4040 0.8429 -0.4586 3625TIP3 H172384 3.477 3.752 10.461 1.3779 -0.1426 0.5617 3625TIP3 H272385 3.352 3.702 10.530 -0.7412 1.9161 -1.5687 3626TIP3 OH272386 6.821 11.936 1.583 -0.7356 0.1690 0.4844 3626TIP3 H172387 6.741 11.964 1.539 -0.8118 -0.2997 0.3151 3626TIP3 H272388 6.889 11.994 1.549 -0.1952 -2.0436 -2.6071 3627TIP3 OH272389 10.100 10.920 0.159 -0.0925 0.0004 -0.5226 3627TIP3 H172390 10.113 10.846 0.100 0.7622 -0.0442 -0.2998 3627TIP3 H272391 10.161 10.904 0.231 -1.5962 -0.2967 0.7359 3628TIP3 OH272392 1.501 0.868 8.421 0.0622 -0.1966 0.0850 3628TIP3 H172393 1.479 0.823 8.340 1.4550 -0.2122 -0.3020 3628TIP3 H272394 1.417 0.901 8.454 -0.7128 -1.3888 -0.6237 3629TIP3 OH272395 11.091 3.614 0.998 0.2449 -0.2982 -0.3661 3629TIP3 H172396 11.172 3.579 1.035 -0.2626 0.1299 1.2185 3629TIP3 H272397 11.118 3.694 0.953 0.4687 1.0367 1.9824 3630TIP3 OH272398 3.570 6.093 10.844 -0.5255 0.6102 -0.7936 3630TIP3 H172399 3.655 6.123 10.874 0.0968 -1.4420 -0.4205 3630TIP3 H272400 3.513 6.101 10.920 0.2782 -1.5465 0.0958 3631TIP3 OH272401 11.626 0.453 8.388 -0.2733 -0.1194 0.1611 3631TIP3 H172402 11.713 0.484 8.413 -0.0728 -0.1367 -0.4759 3631TIP3 H272403 11.571 0.469 8.464 0.3547 -0.3716 0.6676 3632TIP3 OH272404 2.698 4.943 10.208 -0.6346 0.6098 -0.1773 3632TIP3 H172405 2.613 4.905 10.184 -0.2173 -0.6485 0.2282 3632TIP3 H272406 2.684 4.977 10.296 -1.2574 2.2473 -0.8798 3633TIP3 OH272407 5.359 3.723 1.900 0.1511 0.4725 0.2325 3633TIP3 H172408 5.292 3.709 1.967 -0.2174 0.1114 -0.2144 3633TIP3 H272409 5.319 3.784 1.838 0.4844 0.7855 0.3199 3634TIP3 OH272410 5.322 7.192 10.000 0.1695 -0.0090 -0.1986 3634TIP3 H172411 5.237 7.214 10.038 -0.2693 0.3987 -1.3892 3634TIP3 H272412 5.327 7.096 10.009 0.4280 0.1362 1.5604 3635TIP3 OH272413 7.234 5.482 10.163 0.1739 -0.6689 -0.3382 3635TIP3 H172414 7.155 5.534 10.173 0.5855 0.1343 -1.1011 3635TIP3 H272415 7.213 5.418 10.095 -0.0871 -1.0083 0.0601 3636TIP3 OH272416 8.694 4.391 3.331 0.5884 -0.3877 0.4195 3636TIP3 H172417 8.689 4.303 3.369 0.3269 -0.0248 1.2652 3636TIP3 H272418 8.787 4.412 3.329 0.5540 0.1988 2.3991 3637TIP3 OH272419 11.831 7.244 2.733 -0.0010 0.4733 0.0617 3637TIP3 H172420 11.910 7.226 2.785 0.5848 -1.2672 -1.3521 3637TIP3 H272421 11.865 7.289 2.655 -0.4467 -0.0186 -0.4153 3638TIP3 OH272422 10.800 0.795 0.850 -0.4052 -0.3270 0.3073 3638TIP3 H172423 10.856 0.793 0.773 -0.9232 -1.3768 -0.0704 3638TIP3 H272424 10.838 0.862 0.907 2.8366 -2.7341 1.2648 3639TIP3 OH272425 1.286 5.634 2.105 0.4718 0.6139 -0.6944 3639TIP3 H172426 1.238 5.716 2.113 0.0270 0.3909 -0.9657 3639TIP3 H272427 1.323 5.636 2.016 1.6610 1.1402 -0.2087 3640TIP3 OH272428 0.201 8.060 3.292 0.2458 0.1216 0.1822 3640TIP3 H172429 0.224 8.029 3.379 -1.0860 0.9065 0.8417 3640TIP3 H272430 0.283 8.054 3.242 0.9794 -0.5253 1.4167 3641TIP3 OH272431 12.131 10.331 8.933 -0.1908 0.2673 -0.8284 3641TIP3 H172432 0.024 10.262 8.906 1.1613 1.7988 -1.8728 3641TIP3 H272433 12.049 10.285 8.951 1.5564 -2.0776 2.0286 3642TIP3 OH272434 10.244 3.164 10.138 -0.1673 -0.4143 -0.4101 3642TIP3 H172435 10.179 3.214 10.187 0.6796 -0.1093 0.4241 3642TIP3 H272436 10.212 3.166 10.048 -1.6844 -0.8819 0.0895 3643TIP3 OH272437 7.799 10.810 9.923 0.1308 -0.0705 0.0642 3643TIP3 H172438 7.822 10.754 9.850 1.7380 1.9232 -1.0849 3643TIP3 H272439 7.812 10.756 10.001 -2.0951 -2.4014 -1.0425 3644TIP3 OH272440 8.235 11.766 2.464 0.0914 -0.2177 1.0356 3644TIP3 H172441 8.216 11.858 2.442 1.9073 0.0172 0.3043 3644TIP3 H272442 8.152 11.721 2.449 -0.2071 0.8927 -1.0810 3645TIP3 OH272443 11.937 6.373 9.017 0.1839 -0.2183 1.0158 3645TIP3 H172444 11.854 6.385 8.971 1.2603 1.5079 -0.6369 3645TIP3 H272445 11.912 6.355 9.108 -1.9799 -1.1176 0.3183 3646TIP3 OH272446 6.732 8.574 7.500 -0.4188 0.3344 -0.4484 3646TIP3 H172447 6.827 8.581 7.488 -0.2170 -0.5194 0.5196 3646TIP3 H272448 6.697 8.651 7.456 0.6699 0.3201 -1.4037 3647TIP3 OH272449 5.832 0.800 3.793 0.0656 0.0605 -0.1501 3647TIP3 H172450 5.778 0.831 3.866 0.6418 0.8913 -0.0632 3647TIP3 H272451 5.864 0.715 3.821 0.4951 0.4850 0.6887 3648TIP3 OH272452 0.569 8.308 10.890 -0.2755 -0.0856 0.1385 3648TIP3 H172453 0.498 8.310 10.826 -0.6286 0.1319 0.5325 3648TIP3 H272454 0.565 8.220 10.927 1.9091 -1.3686 -2.3113 3649TIP3 OH272455 6.492 6.450 1.385 -0.2408 0.5098 -0.7078 3649TIP3 H172456 6.573 6.480 1.427 0.4695 -0.0835 -1.6259 3649TIP3 H272457 6.444 6.531 1.365 -0.2939 0.8322 0.6139 3650TIP3 OH272458 6.088 8.986 8.898 -0.3049 -0.3867 -0.2051 3650TIP3 H172459 6.045 8.900 8.904 -1.2115 -0.0051 -1.1080 3650TIP3 H272460 6.020 9.048 8.922 -0.5833 0.3063 -2.5940 3651TIP3 OH272461 4.133 8.654 10.051 -0.0459 0.0870 -0.2315 3651TIP3 H172462 4.221 8.616 10.052 -0.2129 -0.3774 -1.6949 3651TIP3 H272463 4.106 8.652 9.959 -0.5824 2.6132 -0.2065 3652TIP3 OH272464 0.541 7.346 9.788 -0.2359 -0.0002 -0.0450 3652TIP3 H172465 0.586 7.295 9.856 1.7392 -2.3194 -2.8666 3652TIP3 H272466 0.600 7.418 9.768 -0.7345 0.5776 0.5046 3653TIP3 OH272467 10.109 3.606 8.826 -0.8840 -0.2348 0.4515 3653TIP3 H172468 10.106 3.512 8.844 -2.9758 -0.3258 -0.1021 3653TIP3 H272469 10.102 3.647 8.912 -1.7324 -0.6050 0.5670 3654TIP3 OH272470 7.464 4.287 9.956 0.0011 -0.3937 -0.4613 3654TIP3 H172471 7.499 4.199 9.940 2.6259 0.6427 -1.0706 3654TIP3 H272472 7.460 4.295 10.051 0.1771 -1.0337 -0.3963 3655TIP3 OH272473 10.193 9.784 1.153 -0.0324 0.7919 -0.6101 3655TIP3 H172474 10.139 9.864 1.151 -0.7108 0.3591 -0.1499 3655TIP3 H272475 10.197 9.756 1.062 -1.6825 0.1339 -0.5163 3656TIP3 OH272476 3.751 10.192 8.899 0.4065 -0.3936 0.3752 3656TIP3 H172477 3.824 10.171 8.840 -1.6293 -1.7859 -1.8104 3656TIP3 H272478 3.730 10.108 8.940 0.1603 0.0521 1.1685 3657TIP3 OH272479 6.207 1.736 10.819 -1.0214 -0.6836 -0.1464 3657TIP3 H172480 6.276 1.803 10.824 -3.2121 1.6612 1.3926 3657TIP3 H272481 6.160 1.758 10.738 -2.3490 0.3603 0.8676 3658TIP3 OH272482 8.583 3.727 9.971 -0.0738 -0.2071 0.4164 3658TIP3 H172483 8.490 3.746 9.977 -0.1528 -0.8032 1.2043 3658TIP3 H272484 8.597 3.656 10.034 0.8460 -0.3539 0.0605 3659TIP3 OH272485 9.239 7.193 2.274 0.4377 0.1554 0.4684 3659TIP3 H172486 9.265 7.101 2.264 -0.0052 0.0838 -0.1041 3659TIP3 H272487 9.145 7.189 2.292 0.6302 0.4530 1.5869 3660TIP3 OH272488 3.034 6.805 2.202 -0.1494 0.0567 -0.2198 3660TIP3 H172489 3.085 6.751 2.263 -1.0829 -0.7394 -0.1125 3660TIP3 H272490 2.986 6.866 2.258 -0.1553 0.0659 -0.2349 3661TIP3 OH272491 9.053 2.970 3.140 0.2787 0.0931 -0.3120 3661TIP3 H172492 9.007 2.934 3.065 -2.2193 -2.0689 2.0243 3661TIP3 H272493 9.045 3.065 3.131 -0.7437 -0.1525 -2.2592 3662TIP3 OH272494 3.003 3.592 1.997 0.4198 -0.2833 -0.5457 3662TIP3 H172495 2.917 3.571 2.033 0.5149 -1.5775 -1.0012 3662TIP3 H272496 2.994 3.681 1.963 -0.0791 0.4425 1.3465 3663TIP3 OH272497 4.120 1.678 0.692 0.5744 0.0632 -0.4804 3663TIP3 H172498 4.094 1.613 0.757 -0.1022 -0.2028 -1.0065 3663TIP3 H272499 4.216 1.682 0.699 0.5030 0.1102 0.5919 3664TIP3 OH272500 7.316 10.413 10.471 0.5701 -0.2345 -0.0436 3664TIP3 H172501 7.399 10.410 10.519 0.8731 -0.2948 -0.5646 3664TIP3 H272502 7.265 10.480 10.516 1.6236 1.1803 -0.8477 3665TIP3 OH272503 8.619 9.680 0.842 0.7739 -0.2398 -0.1180 3665TIP3 H172504 8.570 9.600 0.859 -0.3559 -0.1612 -2.6236 3665TIP3 H272505 8.704 9.650 0.809 0.4923 -0.4301 -0.6853 3666TIP3 OH272506 11.648 2.994 0.567 0.2464 0.0106 0.3026 3666TIP3 H172507 11.653 3.089 0.571 0.0047 0.0845 -0.7712 3666TIP3 H272508 11.668 2.965 0.656 -0.7324 1.0999 0.8997 3667TIP3 OH272509 0.013 1.574 1.588 0.0012 0.0891 -0.2807 3667TIP3 H172510 12.159 1.657 1.631 -1.3072 0.2527 -1.1988 3667TIP3 H272511 12.112 1.562 1.522 0.6754 -1.2812 -0.7799 3668TIP3 OH272512 7.980 4.699 0.402 -0.1252 0.2291 -0.4725 3668TIP3 H172513 7.911 4.696 0.469 2.3408 3.1662 2.5964 3668TIP3 H272514 8.056 4.659 0.445 0.5369 -1.8073 -3.2788 3669TIP3 OH272515 6.082 9.312 2.235 -0.2893 -0.5051 0.3822 3669TIP3 H172516 6.167 9.282 2.267 0.5819 -0.3576 -1.6583 3669TIP3 H272517 6.040 9.350 2.312 0.8248 -1.9913 1.7962 3670TIP3 OH272518 2.532 7.242 0.302 0.2245 -0.0146 -0.7038 3670TIP3 H172519 2.613 7.210 0.262 0.1656 0.6048 -1.3472 3670TIP3 H272520 2.560 7.317 0.356 -0.1042 1.3144 -2.2957 3671TIP3 OH272521 0.755 1.030 1.492 0.4873 0.0696 0.4864 3671TIP3 H172522 0.757 1.121 1.522 -0.3471 0.4875 -0.6700 3671TIP3 H272523 0.790 1.034 1.403 1.0752 -0.8567 0.6630 3672TIP3 OH272524 4.614 9.896 8.582 0.5428 -0.0576 0.1545 3672TIP3 H172525 4.659 9.857 8.507 -1.6218 -1.7884 -0.3708 3672TIP3 H272526 4.657 9.980 8.596 2.3931 -0.6305 -1.6663 3673TIP3 OH272527 0.343 9.922 10.444 0.1266 0.7709 -0.6721 3673TIP3 H172528 0.261 9.966 10.467 -0.1448 0.4706 -1.0511 3673TIP3 H272529 0.381 9.979 10.377 0.5670 1.2712 -0.0062 3674TIP3 OH272530 2.934 3.790 10.557 -0.6090 -0.0524 0.3139 3674TIP3 H172531 2.956 3.697 10.551 1.9286 0.4499 0.6675 3674TIP3 H272532 2.871 3.805 10.487 0.7287 -1.5757 -1.2978 3675TIP3 OH272533 0.301 1.491 0.103 -0.3270 -0.1377 -0.0475 3675TIP3 H172534 0.238 1.429 0.064 -1.0307 0.2523 0.4372 3675TIP3 H272535 0.269 1.503 0.192 0.9910 -0.6522 0.5176 3676TIP3 OH272536 11.453 2.272 8.319 0.0329 -0.6880 -0.4145 3676TIP3 H172537 11.423 2.270 8.228 -1.0950 2.1781 -0.2134 3676TIP3 H272538 11.372 2.264 8.371 0.5076 -0.8508 0.3189 3677TIP3 OH272539 0.046 4.644 2.763 -0.7809 0.2733 0.2343 3677TIP3 H172540 0.016 4.625 2.851 -0.5384 0.4876 0.3637 3677TIP3 H272541 0.068 4.737 2.764 -0.5589 0.2264 0.0134 3678TIP3 OH272542 11.663 1.390 3.724 -0.2191 -0.1016 -0.2958 3678TIP3 H172543 11.668 1.301 3.689 0.1382 -0.6188 1.0441 3678TIP3 H272544 11.571 1.401 3.749 0.1964 -0.9796 1.7512 3679TIP3 OH272545 3.731 7.885 6.965 0.6728 -0.1619 0.1938 3679TIP3 H172546 3.727 7.962 6.908 0.3471 0.2144 0.7232 3679TIP3 H272547 3.825 7.874 6.983 0.6840 0.3518 0.4471 3680TIP3 OH272548 1.004 2.218 3.316 1.0121 0.0817 -1.2094 3680TIP3 H172549 1.074 2.246 3.375 -2.5062 2.7872 2.2098 3680TIP3 H272550 0.973 2.299 3.276 -0.8383 -0.8500 -1.7789 3681TIP3 OH272551 10.264 11.215 10.592 0.0553 -0.3682 -0.4663 3681TIP3 H172552 10.302 11.170 10.668 -0.2103 1.9113 1.1242 3681TIP3 H272553 10.170 11.219 10.611 0.2614 2.3066 0.3521 3682TIP3 OH272554 11.513 0.333 3.096 -0.5570 0.3679 -0.7556 3682TIP3 H172555 11.548 0.267 3.156 1.1886 1.2754 -0.6889 3682TIP3 H272556 11.429 0.359 3.134 -0.1037 -0.0333 0.5748 3683TIP3 OH272557 10.626 6.554 9.398 0.4891 0.0787 0.2550 3683TIP3 H172558 10.562 6.484 9.406 0.2834 0.1397 -0.7377 3683TIP3 H272559 10.575 6.635 9.403 0.6243 0.1453 0.5715 3684TIP3 OH272560 10.331 4.649 2.927 0.3243 0.2472 0.6246 3684TIP3 H172561 10.348 4.608 2.841 -0.3616 0.8560 0.1894 3684TIP3 H272562 10.267 4.591 2.968 -1.2642 1.2515 -0.3229 3685TIP3 OH272563 1.101 8.396 10.708 0.4240 0.2344 -0.1269 3685TIP3 H172564 1.008 8.410 10.725 0.2117 0.3228 -1.2798 3685TIP3 H272565 1.131 8.477 10.667 0.8077 -0.0994 -0.5162 3686TIP3 OH272566 11.929 10.611 10.414 0.1793 -0.1640 -0.0615 3686TIP3 H172567 11.913 10.655 10.497 -0.9181 0.9878 -0.8226 3686TIP3 H272568 11.878 10.662 10.350 -0.7885 -2.2741 -1.0912 3687TIP3 OH272569 1.352 11.175 8.774 -0.1094 0.3614 -0.4354 3687TIP3 H172570 1.416 11.120 8.820 -0.2139 0.7078 0.1364 3687TIP3 H272571 1.339 11.132 8.689 -0.3512 -0.6082 0.0820 3688TIP3 OH272572 4.959 2.250 3.080 0.5512 -0.1338 -0.2078 3688TIP3 H172573 4.871 2.215 3.069 -0.5034 2.1488 0.3121 3688TIP3 H272574 5.007 2.221 3.002 -1.1303 -0.1251 -1.2992 3689TIP3 OH272575 4.454 3.128 1.002 0.2127 -0.1172 -0.0084 3689TIP3 H172576 4.516 3.061 1.031 1.0711 -0.5943 -2.6655 3689TIP3 H272577 4.495 3.211 1.029 0.0512 -0.5496 1.6708 3690TIP3 OH272578 5.097 6.881 10.717 -0.0809 0.0908 0.1871 3690TIP3 H172579 5.059 6.968 10.729 -3.6426 -1.0702 -1.1833 3690TIP3 H272580 5.129 6.881 10.627 -0.4337 -0.0972 0.0583 3691TIP3 OH272581 5.042 4.886 9.205 -0.4048 0.2720 -0.5962 3691TIP3 H172582 5.035 4.950 9.135 2.5721 1.4642 0.0332 3691TIP3 H272583 4.982 4.917 9.273 -1.6199 0.3519 -1.6658 3692TIP3 OH272584 3.835 1.582 2.024 0.2149 0.5832 -0.6322 3692TIP3 H172585 3.788 1.529 2.089 -1.4808 1.3349 -1.1953 3692TIP3 H272586 3.915 1.610 2.069 -0.3637 0.1367 0.7299 3693TIP3 OH272587 7.819 9.020 10.436 -0.2227 0.4747 -0.2982 3693TIP3 H172588 7.816 9.048 10.527 -2.2857 -1.7215 0.4374 3693TIP3 H272589 7.765 9.084 10.389 1.1521 1.8273 -0.1035 3694TIP3 OH272590 1.077 1.322 1.479 -0.2935 -0.0068 -0.2855 3694TIP3 H172591 1.089 1.237 1.522 -0.3742 0.3879 0.5517 3694TIP3 H272592 1.160 1.368 1.492 -0.7625 0.6143 0.6247 3695TIP3 OH272593 8.656 6.026 1.860 -0.0844 0.9285 0.1835 3695TIP3 H172594 8.700 6.026 1.775 -2.9719 0.0150 -1.4415 3695TIP3 H272595 8.574 5.980 1.845 -0.3164 -0.1291 3.7505 3696TIP3 OH272596 11.385 11.865 10.160 -0.0650 0.2245 -0.2168 3696TIP3 H172597 11.313 11.819 10.118 0.9257 0.8088 -2.6889 3696TIP3 H272598 11.359 11.957 10.161 0.6012 0.4329 -1.0803 3697TIP3 OH272599 3.353 2.358 9.372 0.0732 -0.6119 0.4284 3697TIP3 H172600 3.301 2.367 9.292 -0.1748 0.2010 0.6702 3697TIP3 H272601 3.358 2.263 9.386 0.8375 -0.8211 -0.9964 3698TIP3 OH272602 10.918 1.420 8.793 0.4056 0.1951 0.4059 3698TIP3 H172603 11.004 1.401 8.830 -0.1092 -0.4327 1.3272 3698TIP3 H272604 10.872 1.336 8.796 -0.2603 0.5391 0.0041 3699TIP3 OH272605 0.874 10.739 0.403 -0.4622 0.1774 0.2695 3699TIP3 H172606 0.924 10.674 0.453 -0.3819 0.9884 1.3016 3699TIP3 H272607 0.804 10.690 0.360 -0.4180 -0.5810 1.0524 3700TIP3 OH272608 9.718 8.359 9.875 -0.1336 0.2134 0.0684 3700TIP3 H172609 9.673 8.336 9.793 0.1963 0.8368 -0.2912 3700TIP3 H272610 9.648 8.391 9.932 -0.5249 -1.1472 0.3965 3701TIP3 OH272611 8.296 1.851 2.124 -0.0356 -0.1397 0.0238 3701TIP3 H172612 8.318 1.772 2.173 2.3727 0.1454 -0.4983 3701TIP3 H272613 8.282 1.917 2.192 0.0230 -0.5138 0.4044 3702TIP3 OH272614 4.395 0.284 0.325 -0.7140 0.1180 -0.3660 3702TIP3 H172615 4.489 0.284 0.306 -0.6093 0.6247 0.1288 3702TIP3 H272616 4.377 0.373 0.357 -1.1125 -0.3311 0.7119 3703TIP3 OH272617 10.964 9.383 9.743 -0.5799 0.6789 -0.8660 3703TIP3 H172618 10.947 9.475 9.723 1.4101 1.5727 1.1041 3703TIP3 H272619 11.024 9.354 9.674 0.1879 1.4136 -0.5240 3704TIP3 OH272620 4.387 11.817 3.581 0.0992 0.1226 0.4160 3704TIP3 H172621 4.304 11.772 3.589 -0.0642 0.5053 0.9444 3704TIP3 H272622 4.394 11.839 3.488 -0.5127 0.3186 0.4128 3705TIP3 OH272623 10.995 6.450 3.445 0.3660 -0.5077 0.4910 3705TIP3 H172624 10.935 6.440 3.518 -0.0480 -2.5254 -0.0706 3705TIP3 H272625 11.042 6.532 3.463 -0.6172 -0.3095 2.3265 3706TIP3 OH272626 1.524 0.224 0.994 -0.6318 -0.0356 0.4130 3706TIP3 H172627 1.515 0.183 1.080 -3.6211 0.7003 0.5713 3706TIP3 H272628 1.487 0.159 0.933 0.3379 -0.0557 -0.1650 3707TIP3 OH272629 6.343 11.767 7.345 0.1114 0.2233 0.6588 3707TIP3 H172630 6.298 11.845 7.312 -0.8004 -0.5390 0.0424 3707TIP3 H272631 6.378 11.794 7.429 -0.8500 1.0940 0.8062 3708TIP3 OH272632 10.744 2.925 10.705 -0.3855 -0.3409 0.6546 3708TIP3 H172633 10.657 2.913 10.744 -0.9363 4.5045 1.5547 3708TIP3 H272634 10.804 2.917 10.779 -0.8655 2.9199 1.5343 3709TIP3 OH272635 4.503 1.223 2.416 -0.5929 -0.0591 -0.2186 3709TIP3 H172636 4.584 1.260 2.451 -0.7714 -1.2896 1.6810 3709TIP3 H272637 4.532 1.149 2.362 -0.3951 -1.3615 1.5479 3710TIP3 OH272638 1.728 2.818 2.438 -0.0597 -0.2161 -0.2226 3710TIP3 H172639 1.698 2.875 2.509 -1.9081 0.3992 -1.4008 3710TIP3 H272640 1.649 2.801 2.386 1.1411 -0.9117 -1.9351 3711TIP3 OH272641 6.079 9.034 1.350 0.2201 -0.2470 0.5740 3711TIP3 H172642 6.003 8.991 1.311 -0.8899 0.9084 1.4027 3711TIP3 H272643 6.070 9.018 1.444 0.9087 0.0649 0.6989 3712TIP3 OH272644 9.266 0.766 2.479 0.1281 0.2194 0.5026 3712TIP3 H172645 9.251 0.831 2.548 -1.0846 0.1888 0.2859 3712TIP3 H272646 9.224 0.803 2.402 0.1098 -0.4666 0.1799 3713TIP3 OH272647 8.674 1.186 10.093 0.0943 -0.2688 -0.0504 3713TIP3 H172648 8.722 1.224 10.020 -0.9673 -2.1283 -1.7967 3713TIP3 H272649 8.583 1.210 10.078 -0.3575 -1.9892 -0.2583 3714TIP3 OH272650 3.099 7.253 0.331 -0.0502 0.1127 -0.2489 3714TIP3 H172651 3.045 7.174 0.319 0.1600 0.0884 -1.0952 3714TIP3 H272652 3.180 7.233 0.284 0.4903 0.3629 0.5621 3715TIP3 OH272653 1.448 9.553 7.936 -0.5314 0.0365 0.0024 3715TIP3 H172654 1.524 9.534 7.992 -0.0181 1.4534 -0.1646 3715TIP3 H272655 1.374 9.557 7.996 -0.1788 0.3547 0.4274 3716TIP3 OH272656 10.868 2.509 2.828 0.3588 0.4813 0.1689 3716TIP3 H172657 10.904 2.459 2.901 0.4594 0.5312 0.1542 3716TIP3 H272658 10.775 2.517 2.848 -0.1333 -1.6551 -0.9231 3717TIP3 OH272659 10.590 5.268 2.527 -0.3221 -0.5514 0.1134 3717TIP3 H172660 10.618 5.359 2.517 0.5244 -0.7729 0.4028 3717TIP3 H272661 10.663 5.225 2.572 0.0733 -1.7875 -1.6358 3718TIP3 OH272662 7.901 5.179 8.772 0.3375 -0.1352 0.4532 3718TIP3 H172663 7.967 5.117 8.740 -1.1095 -1.0653 -0.8700 3718TIP3 H272664 7.873 5.142 8.857 -1.3805 -2.0914 -0.8604 3719TIP3 OH272665 8.180 4.169 1.241 -0.6843 0.3740 -0.4321 3719TIP3 H172666 8.200 4.096 1.181 -0.5374 0.5924 -0.6502 3719TIP3 H272667 8.242 4.238 1.216 -1.0112 0.6755 -0.4139 3720TIP3 OH272668 7.494 2.464 0.785 0.1947 -0.2360 -0.1844 3720TIP3 H172669 7.401 2.445 0.784 0.3211 -0.9645 0.6467 3720TIP3 H272670 7.531 2.404 0.850 1.3134 -0.2955 -0.8314 3721TIP3 OH272671 5.103 6.087 8.885 0.0092 -0.1154 0.5345 3721TIP3 H172672 5.198 6.076 8.894 -0.2017 -0.9510 2.1150 3721TIP3 H272673 5.075 6.123 8.969 -1.1902 -0.7684 0.4393 3722TIP3 OH272674 9.104 6.916 0.620 -0.6398 -0.3207 -0.3040 3722TIP3 H172675 9.197 6.900 0.634 -1.1424 -1.8428 1.6648 3722TIP3 H272676 9.090 7.005 0.654 0.2542 0.4484 -1.7871 3723TIP3 OH272677 11.919 11.440 10.930 -0.2718 0.2193 0.5941 3723TIP3 H172678 11.860 11.425 11.004 -1.3150 2.3123 0.2477 3723TIP3 H272679 11.861 11.455 10.855 0.7494 -0.4084 -0.3593 3724TIP3 OH272680 5.779 11.673 0.628 -0.0153 0.0508 0.3989 3724TIP3 H172681 5.761 11.697 0.719 -1.0703 -0.8465 0.4485 3724TIP3 H272682 5.696 11.687 0.583 1.4517 4.7062 -1.4853 3725TIP3 OH272683 4.383 2.932 9.744 -0.0688 0.4936 0.2719 3725TIP3 H172684 4.467 2.974 9.764 0.1954 -0.0247 0.2613 3725TIP3 H272685 4.406 2.844 9.717 -0.5913 0.4830 -0.1496 3726TIP3 OH272686 10.580 7.937 0.122 0.2417 -0.2901 -0.3217 3726TIP3 H172687 10.658 7.889 0.150 0.1336 -0.2362 0.0707 3726TIP3 H272688 10.615 8.007 0.067 0.5457 0.2437 0.5367 3727TIP3 OH272689 10.258 11.337 2.677 -0.2263 0.4719 0.1746 3727TIP3 H172690 10.228 11.267 2.620 0.2694 -0.3283 0.8750 3727TIP3 H272691 10.179 11.367 2.722 -0.4618 0.4640 -0.2287 3728TIP3 OH272692 4.867 0.995 3.101 -0.1460 0.3350 0.3144 3728TIP3 H172693 4.914 1.063 3.052 0.2202 0.5929 1.0198 3728TIP3 H272694 4.825 0.943 3.033 1.5876 -0.2310 -0.3945 3729TIP3 OH272695 6.995 1.028 8.691 0.2387 -0.1211 -0.7311 3729TIP3 H172696 6.932 0.958 8.676 -2.1762 1.3531 1.5945 3729TIP3 H272697 7.076 0.984 8.715 -1.7771 -2.2677 2.9234 3730TIP3 OH272698 7.648 11.968 10.677 0.3983 -0.4150 0.0131 3730TIP3 H172699 7.625 12.017 10.756 -1.8627 -2.7777 0.9540 3730TIP3 H272700 7.707 11.899 10.707 -1.2678 -1.9533 -0.0618 3731TIP3 OH272701 8.749 10.296 10.196 -0.0368 -0.7988 -0.9139 3731TIP3 H172702 8.820 10.232 10.182 0.0579 -0.6837 -0.9601 3731TIP3 H272703 8.774 10.371 10.143 0.7225 -0.0531 0.4288 3732TIP3 OH272704 8.848 3.602 3.398 -0.1417 0.2626 0.4685 3732TIP3 H172705 8.806 3.682 3.432 -1.8874 -0.7073 0.7160 3732TIP3 H272706 8.812 3.591 3.310 -0.7911 -0.8418 0.8569 3733TIP3 OH272707 4.764 6.362 8.818 -0.0054 0.2018 -0.1129 3733TIP3 H172708 4.670 6.358 8.799 -0.6644 -1.8671 2.8580 3733TIP3 H272709 4.771 6.422 8.892 0.9918 0.2009 -0.1984 3734TIP3 OH272710 6.247 10.049 7.212 0.4028 0.2945 -0.0184 3734TIP3 H172711 6.340 10.068 7.224 0.2720 -0.0091 1.9549 3734TIP3 H272712 6.208 10.133 7.187 0.8506 1.0924 1.7781 3735TIP3 OH272713 5.273 7.011 3.554 0.5211 -0.4575 0.0348 3735TIP3 H172714 5.356 6.964 3.556 1.1083 0.4729 -1.2479 3735TIP3 H272715 5.270 7.060 3.636 0.4017 -1.8301 0.8854 3736TIP3 OH272716 9.163 4.865 2.383 0.3338 0.7400 -0.8339 3736TIP3 H172717 9.087 4.918 2.361 -1.3642 -2.2824 -3.1411 3736TIP3 H272718 9.192 4.829 2.299 -0.0200 -3.5041 0.6134 3737TIP3 OH272719 3.770 0.130 1.256 0.0112 -0.3242 0.2860 3737TIP3 H172720 3.818 0.183 1.321 -0.1465 1.3212 -0.8763 3737TIP3 H272721 3.833 0.064 1.228 0.6611 0.0390 0.8404 3738TIP3 OH272722 8.171 6.841 10.924 0.2649 -0.1672 -0.1866 3738TIP3 H172723 8.141 6.875 11.009 -1.3164 -0.3251 -0.6415 3738TIP3 H272724 8.248 6.788 10.945 1.6868 2.1005 0.7815 3739TIP3 OH272725 8.223 4.987 1.097 0.3894 0.4666 0.9579 3739TIP3 H172726 8.276 5.028 1.165 0.7479 0.0408 0.9372 3739TIP3 H272727 8.256 5.024 1.015 1.8092 -1.0345 0.8099 3740TIP3 OH272728 10.888 10.720 9.163 -0.0066 0.1100 0.5800 3740TIP3 H172729 10.980 10.747 9.173 -0.0647 0.7506 -0.4095 3740TIP3 H272730 10.866 10.680 9.247 0.6067 1.6853 1.5557 3741TIP3 OH272731 1.110 0.142 1.502 0.6685 -0.9165 0.1829 3741TIP3 H172732 1.033 0.097 1.536 1.3212 -2.4418 -0.2602 3741TIP3 H272733 1.164 0.159 1.579 -0.3197 0.6803 0.5752 3742TIP3 OH272734 3.272 3.279 8.065 -0.3202 -0.1455 0.4636 3742TIP3 H172735 3.319 3.205 8.028 -1.2210 -0.3618 -0.2898 3742TIP3 H272736 3.189 3.282 8.016 -0.8388 0.5751 1.3491 3743TIP3 OH272737 5.901 8.221 0.658 0.1416 -0.1809 0.7644 3743TIP3 H172738 5.830 8.255 0.712 0.0342 0.8412 0.0052 3743TIP3 H272739 5.930 8.296 0.606 1.7155 -0.6064 0.9788 3744TIP3 OH272740 6.692 7.799 2.832 -0.2891 -0.3820 -0.1834 3744TIP3 H172741 6.747 7.857 2.884 -0.2130 -0.5567 -0.0706 3744TIP3 H272742 6.735 7.714 2.836 0.3642 -0.1509 -1.4836 3745TIP3 OH272743 8.772 4.880 4.368 0.4898 1.2708 0.4780 3745TIP3 H172744 8.711 4.935 4.416 0.7035 1.5478 0.4324 3745TIP3 H272745 8.825 4.941 4.317 -0.3034 0.9328 -0.7921 3746TIP3 OH272746 7.145 4.235 8.892 -0.4060 0.7202 0.3786 3746TIP3 H172747 7.200 4.163 8.925 -0.2282 1.4123 1.6338 3746TIP3 H272748 7.059 4.195 8.880 0.5010 -0.6349 -2.5354 3747TIP3 OH272749 2.255 9.539 10.799 0.1508 -0.4154 -0.6243 3747TIP3 H172750 2.245 9.503 10.887 0.9669 -1.9976 -1.1454 3747TIP3 H272751 2.198 9.616 10.798 -0.3833 -0.7522 1.0647 3748TIP3 OH272752 6.196 4.880 10.255 0.2115 0.4123 -0.0706 3748TIP3 H172753 6.243 4.808 10.214 -0.7124 -0.0908 -0.2751 3748TIP3 H272754 6.130 4.838 10.310 0.0553 1.1010 0.2844 3749TIP3 OH272755 0.822 3.140 7.977 0.2907 -0.0143 0.1129 3749TIP3 H172756 0.759 3.212 7.989 0.5418 0.1225 0.6700 3749TIP3 H272757 0.894 3.179 7.928 0.3987 0.1007 0.3608 3750TIP3 OH272758 9.662 0.662 0.719 0.5060 -0.4611 0.2973 3750TIP3 H172759 9.667 0.717 0.641 -0.1893 -1.8013 -0.7373 3750TIP3 H272760 9.599 0.706 0.776 0.3819 0.0959 -0.2619 3751TIP3 OH272761 11.146 8.490 10.566 -0.0398 -0.6052 0.2405 3751TIP3 H172762 11.096 8.538 10.500 0.4554 -0.7898 -0.2721 3751TIP3 H272763 11.079 8.459 10.628 -0.7678 -2.1285 -1.2408 3752TIP3 OH272764 4.373 0.703 1.448 -0.3514 -0.2923 0.3174 3752TIP3 H172765 4.356 0.691 1.542 0.2226 -0.6181 0.3867 3752TIP3 H272766 4.436 0.774 1.444 -0.1976 -0.4341 0.1963 3753TIP3 OH272767 8.515 5.261 2.982 0.2477 -0.2966 0.4726 3753TIP3 H172768 8.431 5.217 2.974 0.3818 -0.2969 -1.3974 3753TIP3 H272769 8.528 5.273 3.076 -0.3382 -3.1434 0.9812 3754TIP3 OH272770 6.487 1.909 2.456 0.7300 0.2498 0.0875 3754TIP3 H172771 6.402 1.865 2.450 0.7931 0.1055 0.2359 3754TIP3 H272772 6.494 1.934 2.548 0.2650 1.4450 -0.1782 3755TIP3 OH272773 1.652 6.306 9.496 -0.1482 0.4543 -0.4653 3755TIP3 H172774 1.638 6.212 9.484 0.3443 0.4717 -1.2463 3755TIP3 H272775 1.600 6.328 9.573 -0.7181 -0.3473 -0.6065 3756TIP3 OH272776 5.194 4.111 2.277 -0.1259 0.4173 0.1799 3756TIP3 H172777 5.255 4.075 2.342 -0.9130 0.0814 0.7480 3756TIP3 H272778 5.236 4.092 2.193 -0.0902 -1.0646 0.4953 3757TIP3 OH272779 10.192 0.435 1.369 0.1191 0.1805 -0.3901 3757TIP3 H172780 10.181 0.364 1.307 -0.5034 0.7785 -0.9748 3757TIP3 H272781 10.189 0.393 1.455 -0.6749 -0.4417 -0.7172 3758TIP3 OH272782 11.731 6.320 9.255 -0.0213 0.3481 0.0022 3758TIP3 H172783 11.683 6.249 9.297 -0.9003 0.8435 -0.1267 3758TIP3 H272784 11.715 6.396 9.311 1.7429 0.2502 0.6974 3759TIP3 OH272785 9.838 9.747 2.268 -0.6633 0.4101 -0.5269 3759TIP3 H172786 9.764 9.797 2.302 0.5237 1.0021 1.4217 3759TIP3 H272787 9.910 9.810 2.267 0.0772 -0.4255 -1.2608 3760TIP3 OH272788 0.971 0.875 9.130 -0.6249 -0.2351 -0.7491 3760TIP3 H172789 1.055 0.908 9.099 -0.5777 -2.0056 -2.8218 3760TIP3 H272790 0.909 0.946 9.114 0.6492 1.9650 2.8157 3761TIP3 OH272791 10.125 0.829 7.543 0.5064 -0.0156 0.6673 3761TIP3 H172792 10.093 0.895 7.481 0.4901 0.4947 1.2126 3761TIP3 H272793 10.171 0.765 7.488 0.8404 0.6410 0.1668 3762TIP3 OH272794 9.696 9.880 0.334 -0.1025 0.6731 -0.0065 3762TIP3 H172795 9.612 9.916 0.364 -0.0150 0.6748 0.2324 3762TIP3 H272796 9.691 9.884 0.238 0.0099 1.5598 0.0193 3763TIP3 OH272797 1.193 7.373 2.476 -0.4118 0.1798 0.2928 3763TIP3 H172798 1.122 7.313 2.498 1.4049 -1.5407 1.8670 3763TIP3 H272799 1.162 7.419 2.398 -3.7333 0.4358 1.5617 3764TIP3 OH272800 10.499 6.823 10.947 0.2396 0.4387 -0.5061 3764TIP3 H172801 10.567 6.861 10.891 -0.1573 0.2776 -1.1004 3764TIP3 H272802 10.528 6.843 11.037 -0.3626 2.8704 -0.7726 3765TIP3 OH272803 9.086 6.115 1.293 0.3837 -0.2832 -0.4426 3765TIP3 H172804 9.069 6.020 1.287 -1.3354 -0.2890 2.6614 3765TIP3 H272805 9.011 6.154 1.248 1.3276 -0.3172 -2.1377 3766TIP3 OH272806 5.871 10.816 7.183 -0.5400 -0.1386 0.4630 3766TIP3 H172807 5.955 10.771 7.183 -0.3558 0.0749 -2.0844 3766TIP3 H272808 5.894 10.909 7.195 -0.4587 -0.1525 0.4205 3767TIP3 OH272809 9.046 6.242 1.902 -0.3286 -0.0692 -0.5715 3767TIP3 H172810 9.069 6.312 1.964 0.9267 0.6300 -1.7861 3767TIP3 H272811 8.952 6.231 1.913 -0.1337 -0.0976 1.5803 3768TIP3 OH272812 9.686 12.015 8.328 -0.1081 -0.6383 0.1985 3768TIP3 H172813 9.655 12.105 8.337 -0.9435 -0.9071 0.0716 3768TIP3 H272814 9.656 11.988 8.242 1.3357 -0.5902 -0.3387 3769TIP3 OH272815 4.836 9.758 10.339 -0.5881 -0.4046 -0.0977 3769TIP3 H172816 4.859 9.835 10.391 0.7791 0.2084 -1.5365 3769TIP3 H272817 4.852 9.684 10.398 0.2297 0.3024 0.5980 3770TIP3 OH272818 3.254 8.965 3.265 -0.0171 0.2134 0.3673 3770TIP3 H172819 3.247 9.038 3.326 -0.2518 0.5355 -0.0439 3770TIP3 H272820 3.288 8.893 3.318 -0.6254 0.3687 0.9714 3771TIP3 OH272821 11.387 9.299 9.610 -0.1239 0.2132 -0.0971 3771TIP3 H172822 11.299 9.284 9.642 0.4606 -1.1162 1.0007 3771TIP3 H272823 11.377 9.366 9.542 -1.8346 0.7501 0.6246 3772TIP3 OH272824 4.563 0.204 1.557 0.3192 0.4291 -0.6067 3772TIP3 H172825 4.653 0.171 1.556 0.3655 0.5341 -0.1269 3772TIP3 H272826 4.530 0.188 1.468 0.5894 -0.2235 -0.5963 3773TIP3 OH272827 1.717 0.444 1.810 1.0643 -0.0120 0.1572 3773TIP3 H172828 1.677 0.484 1.887 0.9862 -0.3039 0.2663 3773TIP3 H272829 1.800 0.408 1.841 1.2028 0.1912 0.0269 3774TIP3 OH272830 10.616 7.432 10.389 -0.5874 0.4220 0.0436 3774TIP3 H172831 10.536 7.416 10.439 -1.3143 -0.2627 -1.2823 3774TIP3 H272832 10.613 7.368 10.318 1.4331 0.0101 0.2767 3775TIP3 OH272833 11.781 9.093 11.024 -0.1923 -0.1196 0.1656 3775TIP3 H172834 11.777 9.094 0.052 2.3168 -1.2726 0.3752 3775TIP3 H272835 11.769 9.001 11.000 0.8375 -0.1136 -0.4551 3776TIP3 OH272836 2.933 9.880 8.347 -0.1317 -0.8303 0.1102 3776TIP3 H172837 2.988 9.909 8.420 -3.0336 0.5451 1.9436 3776TIP3 H272838 2.862 9.832 8.388 -1.4793 -0.6519 -1.8901 3777TIP3 OH272839 2.446 10.536 9.126 -0.2482 -0.2043 0.2550 3777TIP3 H172840 2.495 10.456 9.144 0.0821 -0.6787 -2.4223 3777TIP3 H272841 2.392 10.516 9.050 0.8656 2.4674 -1.3982 3778TIP3 OH272842 3.987 3.779 2.864 0.0862 0.2860 -0.2829 3778TIP3 H172843 4.013 3.822 2.783 -0.8841 1.0520 -0.2107 3778TIP3 H272844 4.060 3.795 2.924 -0.9823 3.5378 0.3320 3779TIP3 OH272845 1.362 2.954 1.207 0.3443 0.8032 -0.3698 3779TIP3 H172846 1.306 3.025 1.176 -0.4750 -0.7730 -2.7659 3779TIP3 H272847 1.302 2.891 1.246 1.0759 1.3741 1.8509 3780TIP3 OH272848 10.939 7.986 0.468 0.4335 -0.5082 0.3932 3780TIP3 H172849 10.908 8.077 0.464 0.7136 -0.4662 -1.9101 3780TIP3 H272850 11.012 7.983 0.407 2.9490 -1.4311 3.1998 3781TIP3 OH272851 8.262 7.674 0.857 -0.2479 0.2974 -0.1971 3781TIP3 H172852 8.228 7.763 0.850 -1.1359 -0.0862 -0.8898 3781TIP3 H272853 8.280 7.647 0.767 -2.1579 -1.0203 -0.2491 3782TIP3 OH272854 0.973 11.728 9.102 -0.1722 -0.1943 0.8334 3782TIP3 H172855 0.985 11.812 9.058 -0.1929 -0.5251 0.1955 3782TIP3 H272856 1.059 11.686 9.097 -0.0175 0.0096 1.6269 3783TIP3 OH272857 3.788 4.169 9.068 0.3212 -0.2678 0.2538 3783TIP3 H172858 3.840 4.100 9.026 -0.4652 -0.0960 -1.0484 3783TIP3 H272859 3.850 4.217 9.122 1.4230 -0.3670 -0.8899 3784TIP3 OH272860 10.101 7.399 10.267 -0.6300 -0.2066 -0.3709 3784TIP3 H172861 10.009 7.377 10.278 -0.0579 -2.1446 1.1597 3784TIP3 H272862 10.145 7.355 10.340 1.3393 1.9693 -0.1358 3785TIP3 OH272863 1.831 3.800 10.476 -0.0522 0.3072 0.2024 3785TIP3 H172864 1.807 3.755 10.557 -0.5793 1.0399 0.4625 3785TIP3 H272865 1.924 3.819 10.486 0.0898 -0.3861 0.2478 3786TIP3 OH272866 6.248 0.805 2.248 -0.4029 -0.3842 0.2329 3786TIP3 H172867 6.333 0.766 2.269 -0.2661 0.0144 0.4376 3786TIP3 H272868 6.219 0.759 2.169 0.2379 -0.1719 -0.1336 3787TIP3 OH272869 1.222 9.036 2.068 0.3360 0.3921 -0.1192 3787TIP3 H172870 1.150 9.068 2.123 -0.6604 -1.1593 -0.4469 3787TIP3 H272871 1.188 9.041 1.979 0.6687 -0.2434 -0.2875 3788TIP3 OH272872 4.445 11.617 2.562 -0.3811 0.4749 -0.5831 3788TIP3 H172873 4.428 11.577 2.647 0.4284 0.3117 -0.4912 3788TIP3 H272874 4.358 11.628 2.523 -0.8355 1.4003 0.6379 3789TIP3 OH272875 8.886 11.879 0.514 -0.3562 0.1983 -0.0912 3789TIP3 H172876 8.810 11.934 0.496 0.7247 1.5422 -0.7198 3789TIP3 H272877 8.961 11.931 0.486 0.7185 -1.7010 -1.0150 3790TIP3 OH272878 1.991 11.149 10.626 -0.0295 0.0057 -0.1028 3790TIP3 H172879 1.978 11.063 10.665 -1.1808 -0.4533 -1.4439 3790TIP3 H272880 1.956 11.210 10.691 -0.0135 -0.5917 0.4750 3791TIP3 OH272881 6.512 1.456 4.494 -0.5793 0.0131 0.0905 3791TIP3 H172882 6.585 1.404 4.460 0.7299 1.6401 0.2680 3791TIP3 H272883 6.546 1.495 4.575 -2.2933 -0.6346 1.1605 3792TIP3 OH272884 1.523 6.603 10.846 -0.1872 0.5114 0.3598 3792TIP3 H172885 1.526 6.643 10.933 -0.5088 0.4956 0.3805 3792TIP3 H272886 1.542 6.675 10.786 1.2137 0.2868 0.4966 3793TIP3 OH272887 8.182 0.575 9.722 0.2733 -0.2505 0.6518 3793TIP3 H172888 8.213 0.586 9.632 0.8297 -0.8368 0.7624 3793TIP3 H272889 8.114 0.641 9.732 -0.7552 -1.0508 -0.6434 3794TIP3 OH272890 10.952 4.146 10.647 -0.1308 0.0473 -0.0716 3794TIP3 H172891 10.881 4.201 10.613 -0.0796 0.3059 0.2348 3794TIP3 H272892 10.967 4.179 10.736 -1.1178 -1.4335 0.6871 3795TIP3 OH272893 5.341 4.309 9.186 0.2918 0.1417 -0.8708 3795TIP3 H172894 5.282 4.306 9.262 0.0598 -0.2408 -1.0678 3795TIP3 H272895 5.378 4.397 9.189 -0.3530 0.4162 -0.7960 3796TIP3 OH272896 9.481 9.910 3.303 -0.6312 -0.1215 0.1393 3796TIP3 H172897 9.409 9.911 3.366 -2.2363 0.8731 -1.6230 3796TIP3 H272898 9.439 9.903 3.218 1.3403 0.8839 -0.9857 3797TIP3 OH272899 0.835 8.278 10.884 0.3387 0.3352 -0.4567 3797TIP3 H172900 0.742 8.294 10.900 0.7742 0.4601 2.5378 3797TIP3 H272901 0.870 8.251 10.970 3.3132 1.5518 -1.1595 3798TIP3 OH272902 9.857 3.468 1.054 -0.2784 0.5078 -0.5177 3798TIP3 H172903 9.791 3.496 1.118 0.5199 1.8487 -0.2414 3798TIP3 H272904 9.898 3.392 1.095 0.9784 1.9872 1.1615 3799TIP3 OH272905 7.107 1.376 4.480 0.1015 0.3213 0.2057 3799TIP3 H172906 7.151 1.384 4.395 -0.4963 1.3484 -0.0216 3799TIP3 H272907 7.134 1.290 4.512 0.4110 -0.0520 -0.9833 3800TIP3 OH272908 7.237 0.484 1.189 -0.0588 0.0508 -0.5023 3800TIP3 H172909 7.164 0.428 1.215 1.2473 -0.6676 2.0247 3800TIP3 H272910 7.232 0.559 1.249 1.1101 0.0892 -0.4147 3801TIP3 OH272911 7.506 8.297 9.020 0.0072 -0.5044 0.3657 3801TIP3 H172912 7.562 8.224 9.047 0.7317 0.5938 2.0389 3801TIP3 H272913 7.417 8.264 9.030 0.2252 -2.4066 -2.6888 3802TIP3 OH272914 6.658 6.795 1.632 -0.1647 0.3702 -0.3073 3802TIP3 H172915 6.638 6.721 1.576 0.0117 0.9193 -1.1180 3802TIP3 H272916 6.742 6.829 1.599 0.6214 -0.0854 1.1268 3803TIP3 OH272917 5.500 4.575 0.368 0.5337 0.5914 -0.2934 3803TIP3 H172918 5.543 4.553 0.285 -0.3705 0.3681 -0.7128 3803TIP3 H272919 5.453 4.495 0.392 -0.3715 1.1158 -0.3015 3804TIP3 OH272920 5.792 8.031 9.469 -0.5494 0.2096 0.5777 3804TIP3 H172921 5.837 8.111 9.441 0.1879 -0.3170 0.2251 3804TIP3 H272922 5.777 7.983 9.388 0.9576 -0.9990 0.9758 3805TIP3 OH272923 7.912 0.381 8.970 0.1185 0.4209 0.2149 3805TIP3 H172924 7.894 0.366 9.063 -0.1054 -1.7762 -0.1148 3805TIP3 H272925 7.851 0.449 8.944 -0.5065 0.3595 1.4594 3806TIP3 OH272926 10.503 10.818 2.618 -0.0691 0.5444 0.3570 3806TIP3 H172927 10.575 10.772 2.662 -0.9087 0.0467 1.2566 3806TIP3 H272928 10.452 10.748 2.577 0.2551 0.9422 -0.7715 3807TIP3 OH272929 4.085 3.461 10.520 -0.3192 -0.0934 0.0125 3807TIP3 H172930 4.025 3.534 10.535 -0.6712 -0.1316 -1.1424 3807TIP3 H272931 4.066 3.432 10.431 -0.0996 -1.5206 0.4104 3808TIP3 OH272932 12.110 11.273 10.837 -0.1074 0.3195 -0.8465 3808TIP3 H172933 12.076 11.270 10.747 -0.2898 -2.4192 -0.7525 3808TIP3 H272934 12.064 11.346 10.877 -3.2200 -0.9713 -1.7917 3809TIP3 OH272935 4.061 1.294 1.159 -0.0843 0.1577 -0.4082 3809TIP3 H172936 4.152 1.315 1.136 -0.3714 0.2789 -1.4673 3809TIP3 H272937 4.065 1.203 1.189 0.3886 0.1735 -0.4065 3810TIP3 OH272938 0.006 2.838 9.652 -0.5334 -0.7473 0.5217 3810TIP3 H172939 12.098 2.844 9.709 -0.8025 -0.9548 0.1885 3810TIP3 H272940 0.069 2.784 9.701 -0.6904 -0.7645 0.7006 3811TIP3 OH272941 6.801 8.120 2.772 0.3582 0.8472 -0.1613 3811TIP3 H172942 6.811 8.169 2.853 0.0862 -0.2270 0.5505 3811TIP3 H272943 6.876 8.060 2.772 0.2049 0.6538 -0.5625 3812TIP3 OH272944 2.510 11.537 9.202 0.4555 -0.3370 0.1184 3812TIP3 H172945 2.482 11.613 9.252 0.3892 -0.5827 0.4604 3812TIP3 H272946 2.536 11.473 9.268 2.1743 0.0037 -0.1811 3813TIP3 OH272947 2.090 0.911 7.674 -0.1372 -0.6687 0.6204 3813TIP3 H172948 2.182 0.886 7.668 0.1101 0.1578 0.7353 3813TIP3 H272949 2.093 1.002 7.706 -0.9786 -0.5076 0.2613 3814TIP3 OH272950 7.449 4.345 9.198 -0.6885 -0.1897 0.4204 3814TIP3 H172951 7.446 4.403 9.123 -0.1128 -1.0228 -0.2649 3814TIP3 H272952 7.393 4.271 9.174 -2.0395 0.4104 1.5951 3815TIP3 OH272953 10.678 5.953 10.518 -0.3062 0.0414 0.4727 3815TIP3 H172954 10.617 6.005 10.571 1.0317 -1.3745 3.6121 3815TIP3 H272955 10.740 6.017 10.483 0.1994 0.8646 2.6995 3816TIP3 OH272956 2.899 8.361 2.881 -0.2577 0.3316 0.1431 3816TIP3 H172957 2.870 8.294 2.943 2.9275 -2.0802 -0.7246 3816TIP3 H272958 2.862 8.333 2.797 0.7082 -0.1052 -0.1427 3817TIP3 OH272959 8.074 10.196 1.757 -0.6827 0.0892 -0.0077 3817TIP3 H172960 8.127 10.216 1.680 1.2835 -1.4646 0.8217 3817TIP3 H272961 8.067 10.279 1.804 0.0260 0.5911 -0.7592 3818TIP3 OH272962 0.832 5.217 0.761 0.0438 -0.0516 0.1688 3818TIP3 H172963 0.863 5.135 0.723 0.7034 0.0365 0.5070 3818TIP3 H272964 0.737 5.206 0.767 -0.1671 0.1480 -2.0198 3819TIP3 OH272965 8.505 3.134 10.537 -0.5475 -0.2609 0.1383 3819TIP3 H172966 8.477 3.145 10.628 -0.6184 0.7261 0.0110 3819TIP3 H272967 8.442 3.185 10.486 -1.0983 -1.5972 -0.5772 3820TIP3 OH272968 3.815 2.060 3.037 0.0326 -1.2514 -0.3865 3820TIP3 H172969 3.814 2.147 2.998 1.5016 -1.2265 -0.4247 3820TIP3 H272970 3.898 2.022 3.010 0.9688 -1.3969 2.3559 3821TIP3 OH272971 11.264 1.221 10.650 -0.0752 0.0119 0.5642 3821TIP3 H172972 11.265 1.128 10.672 -1.0540 -0.2995 -0.5895 3821TIP3 H272973 11.324 1.261 10.713 1.5666 -1.6118 0.1164 3822TIP3 OH272974 5.748 10.487 10.986 -0.2625 -0.7171 -0.2375 3822TIP3 H172975 5.781 10.530 11.065 -0.9129 0.0239 -0.3517 3822TIP3 H272976 5.671 10.438 11.015 0.9932 -2.5964 0.0638 3823TIP3 OH272977 0.923 11.728 10.073 -0.0447 0.5762 0.2336 3823TIP3 H172978 0.852 11.683 10.028 -0.1217 1.1286 -0.2021 3823TIP3 H272979 0.879 11.793 10.128 0.1339 1.2745 -0.4279 3824TIP3 OH272980 5.329 11.875 1.217 0.0567 0.1207 -0.2061 3824TIP3 H172981 5.275 11.797 1.228 -0.5472 0.4534 -0.7282 3824TIP3 H272982 5.277 11.933 1.161 1.3200 0.0839 -1.4830 3825TIP3 OH272983 11.306 11.341 3.919 -0.0257 -0.1371 0.0920 3825TIP3 H172984 11.217 11.313 3.938 -0.4070 0.6913 -0.4303 3825TIP3 H272985 11.315 11.426 3.961 -0.3419 0.9589 -1.9365 3826TIP3 OH272986 5.452 8.666 7.941 -0.0704 0.0943 -0.0316 3826TIP3 H172987 5.541 8.690 7.914 -0.4368 1.1355 -0.3718 3826TIP3 H272988 5.435 8.722 8.017 0.4168 -1.7777 1.5116 3827TIP3 OH272989 5.261 4.457 3.269 -0.4099 -0.7290 -0.3107 3827TIP3 H172990 5.214 4.428 3.346 -1.8775 0.3624 -0.7579 3827TIP3 H272991 5.248 4.552 3.266 -1.7502 -0.8944 -2.7165 3828TIP3 OH272992 2.795 4.528 10.941 0.4811 -0.0183 -0.1271 3828TIP3 H172993 2.787 4.623 10.939 -0.0409 0.0065 1.9663 3828TIP3 H272994 2.705 4.495 10.944 0.6807 -0.5493 0.1919 3829TIP3 OH272995 9.056 3.922 0.536 0.1187 -0.1961 -0.1636 3829TIP3 H172996 9.127 3.939 0.474 -0.5967 -2.0494 -1.6208 3829TIP3 H272997 9.100 3.901 0.618 1.2824 -0.9956 -0.9594 3830TIP3 OH272998 4.857 11.406 2.330 -0.0861 -0.8208 -0.3918 3830TIP3 H172999 4.951 11.419 2.325 -0.2392 0.5242 -0.1710 3830TIP3 H273000 4.834 11.359 2.250 0.9635 -2.6125 0.2878 3831TIP3 OH273001 10.862 4.487 7.332 -0.4460 0.2130 0.0502 3831TIP3 H173002 10.818 4.558 7.284 0.5408 0.2440 -0.8465 3831TIP3 H273003 10.875 4.419 7.266 -0.2030 -0.2713 0.5895 3832TIP3 OH273004 9.478 2.294 7.659 0.4460 -0.0452 0.4792 3832TIP3 H173005 9.511 2.236 7.591 0.9823 2.7570 -1.8501 3832TIP3 H273006 9.528 2.375 7.649 -1.2739 1.4130 2.5175 3833TIP3 OH273007 9.908 5.520 1.333 -0.1859 0.2286 -0.6771 3833TIP3 H173008 9.845 5.491 1.399 -0.9094 -1.0199 -1.8762 3833TIP3 H273009 9.969 5.576 1.382 0.2430 -1.8934 1.4009 3834TIP3 OH273010 1.102 5.516 1.536 0.2008 0.0354 0.0306 3834TIP3 H173011 1.167 5.528 1.605 0.6715 -1.1389 -0.1881 3834TIP3 H273012 1.056 5.600 1.532 1.0090 0.5430 0.8950 3835TIP3 OH273013 7.094 9.365 1.625 0.4839 -0.7443 -0.3703 3835TIP3 H173014 7.057 9.419 1.694 -0.8225 -1.7540 -0.2365 3835TIP3 H273015 7.161 9.420 1.584 -2.0381 1.7233 -1.5088 3836TIP3 OH273016 10.849 7.273 9.106 0.4968 -0.3159 0.2534 3836TIP3 H173017 10.911 7.200 9.101 2.0429 0.9778 -0.7997 3836TIP3 H273018 10.854 7.302 9.198 3.6306 1.4090 -0.2858 3837TIP3 OH273019 10.999 2.607 10.075 -0.4627 0.0288 0.4268 3837TIP3 H173020 10.991 2.698 10.104 1.5477 0.4919 -0.3068 3837TIP3 H273021 11.059 2.611 10.001 -0.9024 -1.8267 -0.0670 3838TIP3 OH273022 12.143 10.492 0.848 -0.4329 -0.7557 0.6425 3838TIP3 H173023 0.049 10.541 0.884 -0.9405 1.1628 -0.7535 3838TIP3 H273024 0.015 10.415 0.807 1.1223 1.1303 -1.6595 3839TIP3 OH273025 8.203 7.401 11.002 -0.3844 -1.0921 -0.2603 3839TIP3 H173026 8.186 7.475 11.060 -0.8517 1.0132 -2.8931 3839TIP3 H273027 8.296 7.382 11.013 -0.2368 -0.0491 0.3665 3840TIP3 OH273028 5.761 2.106 2.081 -0.0544 -0.5104 0.0899 3840TIP3 H173029 5.665 2.106 2.076 -0.1611 1.4148 1.1899 3840TIP3 H273030 5.789 2.162 2.009 0.2700 -1.0773 -0.2357 3841TIP3 OH273031 2.100 10.859 9.261 -0.4038 0.3900 0.3228 3841TIP3 H173032 2.054 10.902 9.190 -0.1329 0.1605 0.0054 3841TIP3 H273033 2.031 10.823 9.316 -0.6071 0.3331 0.0313 3842TIP3 OH273034 9.268 0.087 2.614 -0.1218 0.2106 -0.2143 3842TIP3 H173035 9.272 0.178 2.587 1.2674 0.4262 0.5888 3842TIP3 H273036 9.274 0.037 2.533 2.8631 0.8359 -0.4976 3843TIP3 OH273037 10.845 6.041 8.957 0.1374 -0.0371 -0.1076 3843TIP3 H173038 10.769 6.096 8.977 1.2266 2.6086 -2.6199 3843TIP3 H273039 10.841 6.028 8.862 1.7497 -1.5750 -0.0118 3844TIP3 OH273040 5.125 3.633 8.868 -0.9953 -0.4024 0.1668 3844TIP3 H173041 5.151 3.589 8.949 -1.7167 -1.7542 -0.3171 3844TIP3 H273042 5.072 3.707 8.898 2.3242 1.8135 1.1294 3845TIP3 OH273043 11.884 4.815 7.134 0.3430 -0.7247 -0.1310 3845TIP3 H173044 11.952 4.851 7.076 1.0361 -1.5703 0.1226 3845TIP3 H273045 11.832 4.890 7.160 0.7219 -0.1657 -0.9498 3846TIP3 OH273046 3.620 1.510 3.698 0.1350 -0.0435 0.2298 3846TIP3 H173047 3.535 1.466 3.704 -0.3787 0.9813 0.6096 3846TIP3 H273048 3.682 1.445 3.732 -0.1108 -1.7133 -2.1942 3847TIP3 OH273049 6.420 9.290 10.226 -0.1463 -0.1783 0.4289 3847TIP3 H173050 6.470 9.371 10.233 -2.6059 1.2982 3.0839 3847TIP3 H273051 6.339 9.316 10.182 0.2010 -1.9496 -1.4237 3848TIP3 OH273052 7.320 6.289 8.299 0.5701 0.5006 0.3521 3848TIP3 H173053 7.368 6.208 8.315 0.1200 0.3713 1.0846 3848TIP3 H273054 7.244 6.262 8.247 1.0636 0.6437 -0.4563 3849TIP3 OH273055 5.096 3.323 1.625 0.0952 0.6171 -0.2389 3849TIP3 H173056 5.096 3.232 1.653 0.8695 0.6733 -0.0345 3849TIP3 H273057 5.015 3.333 1.575 -0.2043 -0.0638 0.1065 3850TIP3 OH273058 11.479 10.399 2.526 0.5983 -0.3453 -0.1039 3850TIP3 H173059 11.399 10.449 2.544 1.2536 0.1209 1.8077 3850TIP3 H273060 11.448 10.309 2.511 -0.4405 0.2427 -1.7476 3851TIP3 OH273061 3.072 5.954 1.726 0.1209 -0.5328 -0.1145 3851TIP3 H173062 2.987 5.911 1.729 0.2780 -0.8526 -0.1502 3851TIP3 H273063 3.128 5.892 1.679 -0.1125 0.5254 -1.8707 3852TIP3 OH273064 6.149 6.707 0.051 0.1934 -1.0563 -0.0053 3852TIP3 H173065 6.144 6.801 0.070 0.9025 -0.4058 -2.6573 3852TIP3 H273066 6.059 6.683 0.031 0.2230 -0.5611 -0.7916 3853TIP3 OH273067 8.439 4.926 9.077 0.0260 -0.0288 -0.9460 3853TIP3 H173068 8.475 4.838 9.090 0.5408 -0.0178 -2.1620 3853TIP3 H273069 8.370 4.914 9.012 0.6678 0.5874 -1.7540 3854TIP3 OH273070 5.457 1.081 8.757 -0.2601 -0.3692 -0.8170 3854TIP3 H173071 5.533 1.080 8.815 -0.7879 -0.1738 -0.0993 3854TIP3 H273072 5.414 1.164 8.775 -0.0813 -0.0087 -1.9852 3855TIP3 OH273073 9.327 11.328 7.824 0.1980 0.4224 0.1568 3855TIP3 H173074 9.304 11.420 7.811 -2.6216 -0.0279 1.1905 3855TIP3 H273075 9.311 11.287 7.739 1.9721 0.8885 -0.4604 3856TIP3 OH273076 5.937 10.034 9.699 0.0010 0.7117 0.0745 3856TIP3 H173077 5.979 9.948 9.696 2.7565 1.8000 2.5081 3856TIP3 H273078 5.920 10.056 9.608 -1.1631 -2.4856 -0.6146 3857TIP3 OH273079 2.843 11.209 0.589 0.4493 -0.1313 0.1857 3857TIP3 H173080 2.895 11.286 0.564 2.5009 -1.3413 0.4709 3857TIP3 H273081 2.857 11.202 0.684 -1.1024 0.0758 0.4504 3858TIP3 OH273082 1.942 7.863 9.627 0.8196 0.1511 0.4771 3858TIP3 H173083 1.930 7.941 9.680 -0.9995 0.1567 0.1015 3858TIP3 H273084 1.868 7.807 9.648 1.7988 -1.2579 0.3283 3859TIP3 OH273085 1.779 10.300 2.178 -0.2207 -0.5557 -0.3083 3859TIP3 H173086 1.851 10.293 2.241 -2.4983 0.1215 2.5856 3859TIP3 H273087 1.777 10.392 2.154 -0.7309 -0.3622 0.4429 3860TIP3 OH273088 1.481 7.848 10.257 -0.2160 -0.1188 0.3518 3860TIP3 H173089 1.456 7.780 10.319 -0.5587 0.4084 0.8012 3860TIP3 H273090 1.407 7.910 10.259 -0.1011 0.0479 -0.3656 3861TIP3 OH273091 11.184 7.806 7.871 0.6789 -0.3946 0.1077 3861TIP3 H173092 11.222 7.734 7.920 0.5642 0.4818 1.5388 3861TIP3 H273093 11.250 7.876 7.874 0.6436 -0.3011 -0.9401 3862TIP3 OH273094 7.359 9.722 9.531 0.8196 -0.3181 -0.0544 3862TIP3 H173095 7.342 9.659 9.461 0.0437 1.6212 -1.6995 3862TIP3 H273096 7.455 9.733 9.531 1.0474 -1.9617 0.7529 3863TIP3 OH273097 7.519 10.838 0.653 0.0524 -0.3129 -0.4178 3863TIP3 H173098 7.581 10.773 0.620 0.0476 -0.6497 0.2192 3863TIP3 H273099 7.548 10.857 0.743 -1.7992 -1.8802 0.6010 3864TIP3 OH273100 8.201 5.735 8.785 0.2591 -0.1281 0.3173 3864TIP3 H173101 8.201 5.744 8.689 0.4884 1.4853 0.4532 3864TIP3 H273102 8.159 5.650 8.800 0.5445 -0.5806 -1.2206 3865TIP3 OH273103 9.381 5.099 10.911 0.3454 0.1463 -0.0006 3865TIP3 H173104 9.419 5.041 10.977 1.1656 1.1421 0.4483 3865TIP3 H273105 9.436 5.087 10.834 -0.9822 -1.4743 -0.7593 3866TIP3 OH273106 0.853 9.364 10.757 -0.2160 -0.2408 0.0301 3866TIP3 H173107 0.786 9.433 10.751 1.2796 1.1778 -2.3447 3866TIP3 H273108 0.823 9.297 10.695 -0.1011 -0.2096 -0.0605 3867TIP3 OH273109 4.869 0.040 1.869 -0.3763 -0.2387 0.1360 3867TIP3 H173110 4.778 0.016 1.851 -0.2688 0.3282 -1.3114 3867TIP3 H273111 4.919 12.167 1.799 0.2134 1.1658 -0.3074 3868TIP3 OH273112 2.069 9.277 8.615 -0.3139 -0.6545 -0.1797 3868TIP3 H173113 2.004 9.211 8.591 -0.6283 0.3217 -2.2984 3868TIP3 H273114 2.018 9.352 8.644 -0.0831 -0.3551 -0.5414 3869TIP3 OH273115 5.546 10.178 9.226 0.3560 0.2557 -0.5195 3869TIP3 H173116 5.620 10.166 9.284 1.3753 -0.6721 -1.9320 3869TIP3 H273117 5.540 10.095 9.178 -1.1863 0.5566 -0.9019 3870TIP3 OH273118 4.044 4.346 8.930 -0.2056 0.1783 0.6962 3870TIP3 H173119 3.993 4.330 9.010 0.1404 2.9485 1.5608 3870TIP3 H273120 4.133 4.322 8.954 -0.6331 -2.7326 -0.1904 3871TIP3 OH273121 8.886 5.752 10.523 0.0210 -0.0292 -0.2686 3871TIP3 H173122 8.818 5.709 10.471 -0.0997 -0.1572 -0.0079 3871TIP3 H273123 8.888 5.842 10.490 -0.5330 0.0759 -0.0249 3872TIP3 OH273124 5.410 6.126 9.517 0.2361 -0.5461 0.0705 3872TIP3 H173125 5.351 6.171 9.457 0.3570 -1.8454 -1.0720 3872TIP3 H273126 5.462 6.196 9.557 -0.6011 0.4294 -0.5002 3873TIP3 OH273127 7.992 7.387 1.775 -0.3266 -0.1909 -0.1554 3873TIP3 H173128 7.961 7.392 1.685 -1.4149 -0.5076 0.1958 3873TIP3 H273129 8.087 7.394 1.767 -0.4916 2.1872 -1.1635 3874TIP3 OH273130 4.869 5.481 2.018 -0.5441 0.1655 -0.3984 3874TIP3 H173131 4.921 5.534 2.079 -1.2281 0.8785 -0.4182 3874TIP3 H273132 4.803 5.440 2.073 -0.3971 -0.1883 -0.4805 3875TIP3 OH273133 6.057 9.657 3.388 0.0319 -0.3500 -0.0566 3875TIP3 H173134 6.124 9.713 3.348 -0.0789 -0.9886 -1.1918 3875TIP3 H273135 6.065 9.673 3.482 0.8058 0.6599 -0.2738 3876TIP3 OH273136 5.746 11.864 2.274 -0.4174 0.3598 0.1774 3876TIP3 H173137 5.736 11.892 2.365 -1.1507 0.7394 -0.0133 3876TIP3 H273138 5.775 11.942 2.227 0.8244 -0.0539 0.2318 3877TIP3 OH273139 11.886 7.174 0.890 0.2371 -0.0374 -0.2271 3877TIP3 H173140 11.939 7.130 0.824 0.5199 0.9612 -0.6841 3877TIP3 H273141 11.827 7.230 0.840 0.2180 0.4654 0.3478 3878TIP3 OH273142 0.905 7.947 3.244 -0.7093 0.2805 -0.3960 3878TIP3 H173143 0.848 7.872 3.260 -3.3284 2.2813 0.3594 3878TIP3 H273144 0.955 7.957 3.325 -1.0056 -0.1246 -0.1601 3879TIP3 OH273145 11.742 6.292 1.422 -0.8262 -0.3499 -0.5020 3879TIP3 H173146 11.781 6.232 1.359 0.0712 -1.7319 1.2680 3879TIP3 H273147 11.647 6.277 1.413 -0.6328 -1.9860 -0.2100 3880TIP3 OH273148 2.119 5.721 10.751 -0.4875 0.1707 0.0344 3880TIP3 H173149 2.034 5.698 10.789 -0.7092 0.1292 -0.4899 3880TIP3 H273150 2.117 5.816 10.744 0.0533 0.3064 1.2975 3881TIP3 OH273151 2.572 12.061 9.539 -0.7114 -0.1325 -0.3907 3881TIP3 H173152 2.627 12.036 9.465 0.1215 2.9013 -0.9278 3881TIP3 H273153 2.490 12.014 9.526 -0.3481 -0.1964 -2.8599 3882TIP3 OH273154 1.098 9.739 8.394 -0.4758 -0.3031 0.0108 3882TIP3 H173155 1.174 9.797 8.397 -1.3027 1.0579 -2.2827 3882TIP3 H273156 1.047 9.762 8.471 0.6000 -0.0062 0.6484 3883TIP3 OH273157 11.870 6.716 8.014 0.2638 0.6705 -0.1898 3883TIP3 H173158 11.930 6.648 8.045 -0.1875 0.1221 -0.4968 3883TIP3 H273159 11.869 6.781 8.084 -1.3937 -0.9345 1.4072 3884TIP3 OH273160 11.753 0.488 2.270 -0.8396 0.5423 0.3504 3884TIP3 H173161 11.755 0.482 2.366 0.8120 0.6587 0.3664 3884TIP3 H273162 11.785 0.577 2.252 -0.0669 0.1423 -0.3143 3885TIP3 OH273163 2.117 9.016 9.241 0.5646 -0.3606 0.0691 3885TIP3 H173164 2.184 9.070 9.283 0.2077 -0.7181 1.1234 3885TIP3 H273165 2.046 9.077 9.220 0.8864 -0.1221 -0.3344 3886TIP3 OH273166 6.280 7.774 10.137 -0.2447 0.8369 0.1188 3886TIP3 H173167 6.256 7.720 10.062 0.1545 -1.6124 1.6397 3886TIP3 H273168 6.341 7.838 10.102 -0.2960 -0.0397 -1.6965 3887TIP3 OH273169 10.308 3.191 1.193 0.4507 0.1518 -0.0386 3887TIP3 H173170 10.374 3.152 1.249 -0.2351 0.3714 0.9413 3887TIP3 H273171 10.349 3.270 1.157 1.0779 -0.2841 -0.2890 3888TIP3 OH273172 2.305 0.962 9.354 -0.0629 0.5991 0.1308 3888TIP3 H173173 2.398 0.984 9.346 0.0117 0.4408 0.5361 3888TIP3 H273174 2.293 0.892 9.290 0.0496 0.7585 -0.0673 3889TIP3 OH273175 8.769 7.646 9.005 -0.1224 0.2388 0.5352 3889TIP3 H173176 8.721 7.665 9.086 -2.5330 -2.4128 -0.0871 3889TIP3 H273177 8.706 7.598 8.951 2.0221 0.2074 -2.1418 3890TIP3 OH273178 2.362 8.823 0.182 0.0667 -0.1704 0.6274 3890TIP3 H173179 2.270 8.818 0.207 -0.0743 -1.9782 -0.0798 3890TIP3 H273180 2.399 8.739 0.210 1.1261 -0.1144 -0.4998 3891TIP3 OH273181 0.526 3.337 9.549 -0.3644 -0.3392 0.1831 3891TIP3 H173182 0.490 3.416 9.590 -2.6920 -0.9416 -0.5749 3891TIP3 H273183 0.577 3.371 9.475 0.2793 0.5222 0.9887 3892TIP3 OH273184 6.695 1.667 8.944 -0.2558 -0.3057 0.4201 3892TIP3 H173185 6.736 1.715 8.873 0.7846 0.0844 1.2656 3892TIP3 H273186 6.675 1.581 8.907 -0.7845 0.2594 -0.6645 3893TIP3 OH273187 9.450 2.745 0.523 0.2153 -0.3796 0.3002 3893TIP3 H173188 9.356 2.762 0.532 -0.1146 -0.6275 -2.1456 3893TIP3 H273189 9.456 2.650 0.521 0.5608 -0.3659 0.6426 3894TIP3 OH273190 6.373 6.974 8.640 0.9531 0.8213 -0.7170 3894TIP3 H173191 6.386 6.904 8.576 2.8805 0.2561 0.2198 3894TIP3 H273192 6.372 7.054 8.588 1.0982 0.2729 -1.5774 3895TIP3 OH273193 2.386 1.944 8.325 0.4133 -0.1250 -0.0458 3895TIP3 H173194 2.437 1.930 8.245 0.9468 0.6952 0.1422 3895TIP3 H273195 2.297 1.919 8.301 0.2488 1.5779 -1.3658 3896TIP3 OH273196 4.634 7.664 7.949 -0.1704 0.2249 -0.3877 3896TIP3 H173197 4.703 7.631 8.006 1.2066 2.4348 -0.6407 3896TIP3 H273198 4.677 7.677 7.864 -1.4725 -0.3942 -1.1835 3897TIP3 OH273199 3.953 3.555 9.176 -0.4470 -0.2268 -0.2041 3897TIP3 H173200 4.018 3.484 9.171 -1.4117 -1.5266 3.0502 3897TIP3 H273201 3.895 3.539 9.102 1.6876 -0.2346 -1.9999 3898TIP3 OH273202 4.619 0.765 1.065 0.0243 -0.1406 0.0136 3898TIP3 H173203 4.555 0.694 1.056 0.1647 -0.1162 -1.6083 3898TIP3 H273204 4.683 0.732 1.127 -1.6181 -0.0965 1.8108 3899TIP3 OH273205 5.867 6.502 2.636 0.3384 0.0218 0.0981 3899TIP3 H173206 5.923 6.575 2.665 -1.5853 1.9937 -0.8935 3899TIP3 H273207 5.802 6.493 2.705 0.5377 -0.7696 0.1907 3900TIP3 OH273208 0.885 8.878 7.665 0.6468 0.3688 0.1121 3900TIP3 H173209 0.839 8.835 7.737 -0.3338 1.1231 -0.0459 3900TIP3 H273210 0.927 8.806 7.618 -1.1401 -0.4816 -0.2863 3901TIP3 OH273211 6.508 7.127 0.463 0.3898 0.6529 -0.3761 3901TIP3 H173212 6.594 7.127 0.421 -0.2389 0.3790 -1.7264 3901TIP3 H273213 6.518 7.069 0.538 0.6826 -1.6724 -2.0817 3902TIP3 OH273214 0.467 5.903 8.381 0.1886 -0.4289 -0.4913 3902TIP3 H173215 0.493 5.975 8.438 -0.7277 -1.1308 0.8772 3902TIP3 H273216 0.476 5.938 8.292 2.7588 0.3360 -0.0036 3903TIP3 OH273217 9.817 2.951 7.760 -0.1515 -0.1610 0.0200 3903TIP3 H173218 9.831 2.861 7.729 2.3240 1.3307 -3.9853 3903TIP3 H273219 9.742 2.983 7.711 -0.8298 0.1387 1.1992 3904TIP3 OH273220 9.083 3.670 3.771 0.7234 0.3702 -0.3780 3904TIP3 H173221 9.046 3.705 3.852 -0.1701 -0.1068 -0.5575 3904TIP3 H273222 9.011 3.619 3.732 1.2487 0.2948 -1.2877 3905TIP3 OH273223 9.644 5.378 1.164 0.5524 0.4669 -0.2073 3905TIP3 H173224 9.596 5.352 1.243 -0.6345 -0.6440 -1.2430 3905TIP3 H273225 9.652 5.473 1.170 -2.4163 0.8068 -0.2861 3906TIP3 OH273226 3.242 9.534 2.365 -0.0266 -0.1373 -0.2955 3906TIP3 H173227 3.256 9.567 2.453 -0.0068 4.7096 -1.8263 3906TIP3 H273228 3.146 9.530 2.355 -0.0539 0.7526 -0.4591 3907TIP3 OH273229 6.527 8.364 1.832 0.2734 -0.0688 -0.0595 3907TIP3 H173230 6.497 8.346 1.743 1.6602 1.3445 -0.8715 3907TIP3 H273231 6.606 8.311 1.842 0.0929 -0.2644 0.3632 3908TIP3 OH273232 1.014 7.515 0.265 -0.5555 0.5662 0.0148 3908TIP3 H173233 0.922 7.508 0.239 -0.3013 -3.0244 -0.4167 3908TIP3 H273234 1.011 7.528 0.360 -1.5194 -0.2181 0.1066 3909TIP3 OH273235 11.269 10.389 9.320 -0.3953 0.2516 -0.2288 3909TIP3 H173236 11.244 10.314 9.374 2.9898 -0.5680 0.4371 3909TIP3 H273237 11.244 10.364 9.232 -2.2476 -0.2107 0.3848 3910TIP3 OH273238 2.226 11.963 4.466 -0.0648 -0.6369 0.8144 3910TIP3 H173239 2.146 11.973 4.415 1.8221 -1.6721 -2.6910 3910TIP3 H273240 2.211 11.886 4.520 -1.0750 -1.5138 -0.6589 3911TIP3 OH273241 2.437 4.712 1.608 0.4325 0.3727 -0.4989 3911TIP3 H173242 2.451 4.799 1.646 -0.4636 -0.3234 1.5412 3911TIP3 H273243 2.342 4.705 1.600 0.5504 0.2848 -2.5380 3912TIP3 OH273244 6.155 3.840 7.846 0.4803 -0.3831 0.5515 3912TIP3 H173245 6.210 3.762 7.852 -0.8619 -1.3881 0.1750 3912TIP3 H273246 6.067 3.810 7.869 -0.3199 0.7234 -0.8781 3913TIP3 OH273247 5.421 1.747 10.873 0.6250 0.6401 -0.0702 3913TIP3 H173248 5.330 1.733 10.847 0.2609 0.6301 1.1554 3913TIP3 H273249 5.451 1.821 10.819 0.5014 -0.5424 -1.8358 3914TIP3 OH273250 4.881 1.813 9.827 0.4227 -0.0384 0.1157 3914TIP3 H173251 4.937 1.856 9.892 1.5822 0.0083 -0.8750 3914TIP3 H273252 4.831 1.885 9.787 -0.9775 -0.1626 1.5311 3915TIP3 OH273253 2.669 0.795 1.290 -0.1001 -0.1151 -0.5571 3915TIP3 H173254 2.681 0.805 1.384 -1.6921 -1.1578 -0.1972 3915TIP3 H273255 2.733 0.854 1.251 1.0213 -0.1305 1.1647 3916TIP3 OH273256 5.333 2.560 0.750 0.1202 -0.5775 -0.3842 3916TIP3 H173257 5.342 2.481 0.697 0.1421 0.6551 -2.3119 3916TIP3 H273258 5.393 2.623 0.710 0.2918 0.3667 1.2582 3917TIP3 OH273259 10.628 1.941 10.793 0.1666 -0.2078 0.3854 3917TIP3 H173260 10.697 1.924 10.857 0.5156 -0.7522 -0.1270 3917TIP3 H273261 10.661 2.013 10.740 -0.1206 0.2408 0.8147 3918TIP3 OH273262 9.281 5.509 1.302 0.2069 0.3397 -0.3603 3918TIP3 H173263 9.237 5.529 1.220 -0.6868 1.3566 0.3461 3918TIP3 H273264 9.246 5.572 1.364 -0.2613 -1.3639 1.1798 3919TIP3 OH273265 8.586 12.111 9.310 0.1734 0.4441 0.2027 3919TIP3 H173266 8.528 12.080 9.240 1.6561 -0.4842 -0.6913 3919TIP3 H273267 8.547 12.078 9.390 -0.2556 -0.6468 -0.4266 3920TIP3 OH273268 6.040 3.743 1.751 0.1564 -0.0208 0.1565 3920TIP3 H173269 6.063 3.685 1.824 1.0770 0.4364 0.2548 3920TIP3 H273270 5.952 3.716 1.725 -1.2506 1.3923 3.0154 3921TIP3 OH273271 8.774 7.139 3.015 -0.5049 -0.3455 -0.8248 3921TIP3 H173272 8.717 7.158 3.089 0.3039 -1.8338 0.2410 3921TIP3 H273273 8.714 7.116 2.943 -1.2769 -0.1914 -0.2370 3922TIP3 OH273274 1.401 5.916 0.111 -0.4082 0.5301 -0.0225 3922TIP3 H173275 1.435 5.849 0.169 1.5585 1.1648 -0.3907 3922TIP3 H273276 1.450 5.906 0.030 0.3271 2.7199 0.0941 3923TIP3 OH273277 7.118 0.941 11.007 0.5620 0.2754 0.6091 3923TIP3 H173278 7.127 0.980 10.920 1.0745 -3.2884 -1.0893 3923TIP3 H273279 7.024 0.925 11.017 0.5413 0.3573 0.5466 3924TIP3 OH273280 10.746 2.620 1.147 0.5088 -0.1861 0.4233 3924TIP3 H173281 10.669 2.563 1.142 -0.4867 1.2339 -1.2859 3924TIP3 H273282 10.752 2.642 1.240 -1.3610 -0.0558 0.5486 3925TIP3 OH273283 9.190 9.039 0.673 -0.4307 -0.4812 0.6929 3925TIP3 H173284 9.249 9.088 0.616 -1.1152 0.8497 1.0830 3925TIP3 H273285 9.180 8.954 0.630 0.7114 -0.2623 -0.0548 3926TIP3 OH273286 3.690 8.698 8.567 0.5253 0.8525 -0.2470 3926TIP3 H173287 3.719 8.670 8.480 1.4224 -0.9222 0.5777 3926TIP3 H273288 3.746 8.650 8.628 -1.5887 0.2751 1.3481 3927TIP3 OH273289 9.656 2.697 0.357 -0.0304 0.2097 0.5355 3927TIP3 H173290 9.726 2.652 0.404 -1.0116 -1.1886 0.7202 3927TIP3 H273291 9.588 2.710 0.422 0.0509 1.6131 0.3741 3928TIP3 OH273292 9.957 7.916 1.232 0.1772 0.0382 -0.6740 3928TIP3 H173293 10.023 7.925 1.301 0.2028 -0.7028 -0.5883 3928TIP3 H273294 9.918 8.003 1.225 -1.3192 -0.3162 1.8064 3929TIP3 OH273295 9.942 10.053 0.080 -0.0998 -0.5046 -0.5827 3929TIP3 H173296 9.961 10.077 0.171 1.4615 -0.7323 -0.8138 3929TIP3 H273297 9.928 10.137 0.035 -2.0093 -0.4397 0.0626 3930TIP3 OH273298 6.434 7.011 10.524 -0.7066 0.4281 -0.0769 3930TIP3 H173299 6.381 7.074 10.475 -2.2189 -0.6870 0.0482 3930TIP3 H273300 6.429 6.931 10.472 -0.7345 -0.2285 0.9313 3931TIP3 OH273301 2.236 2.527 0.709 0.4965 -0.5386 0.0260 3931TIP3 H173302 2.205 2.450 0.757 -1.5891 0.4826 0.4211 3931TIP3 H273303 2.248 2.595 0.776 0.4087 0.0594 -0.5527 3932TIP3 OH273304 4.231 0.456 9.372 -0.4578 0.1066 -0.4610 3932TIP3 H173305 4.217 0.544 9.338 -1.5990 -0.5875 -1.9299 3932TIP3 H273306 4.312 0.427 9.329 0.3121 0.6696 0.5740 3933TIP3 OH273307 5.352 2.890 10.412 0.5290 0.3372 -0.4499 3933TIP3 H173308 5.337 2.845 10.495 -0.7237 -0.1977 -0.9425 3933TIP3 H273309 5.355 2.821 10.347 1.6701 0.7411 -0.8477 3934TIP3 OH273310 2.556 1.687 1.868 0.0883 0.6074 -0.7544 3934TIP3 H173311 2.532 1.602 1.832 1.2625 -0.7148 1.4120 3934TIP3 H273312 2.615 1.725 1.803 0.3328 -0.6574 -1.2881 3935TIP3 OH273313 0.229 10.752 1.688 -0.2056 0.6064 0.5017 3935TIP3 H173314 0.210 10.831 1.738 0.1407 0.7334 0.4395 3935TIP3 H273315 0.216 10.777 1.597 -0.4942 0.4750 0.5057 3936TIP3 OH273316 0.886 6.104 2.118 -0.1201 -0.3370 0.1555 3936TIP3 H173317 0.890 6.187 2.071 -0.5546 -0.5038 -0.1891 3936TIP3 H273318 0.792 6.090 2.134 -0.0878 -0.9598 -0.1609 3937TIP3 OH273319 0.737 4.160 7.211 0.3742 -0.2747 0.4777 3937TIP3 H173320 0.790 4.215 7.269 0.6062 -3.0678 3.2202 3937TIP3 H273321 0.649 4.197 7.216 1.0081 1.4062 -0.0172 3938TIP3 OH273322 5.449 10.973 3.347 -0.2293 -0.0785 -0.0252 3938TIP3 H173323 5.517 10.952 3.283 0.2504 2.2615 -0.3565 3938TIP3 H273324 5.367 10.971 3.298 -0.0611 -0.0166 -0.3073 3939TIP3 OH273325 7.699 8.564 1.773 0.1081 0.5051 -0.4981 3939TIP3 H173326 7.626 8.582 1.714 -0.1943 0.1227 -0.2435 3939TIP3 H273327 7.681 8.477 1.809 0.8036 0.3083 -0.6038 3940TIP3 OH273328 5.441 1.599 3.200 0.9191 0.6227 -0.0424 3940TIP3 H173329 5.506 1.545 3.155 0.5808 1.3928 -1.5006 3940TIP3 H273330 5.385 1.536 3.246 1.2891 -0.1870 -0.6794 3941TIP3 OH273331 6.794 12.051 3.464 0.8030 -0.0168 -0.1730 3941TIP3 H173332 6.881 12.085 3.441 1.2791 -0.7014 0.5265 3941TIP3 H273333 6.783 12.077 3.556 0.4423 -0.2760 -0.1444 3942TIP3 OH273334 7.701 5.525 10.401 -0.3027 -0.5138 -0.1237 3942TIP3 H173335 7.727 5.523 10.493 0.4899 -0.0765 -0.3290 3942TIP3 H273336 7.654 5.608 10.391 -0.1618 -0.4382 -0.1659 3943TIP3 OH273337 3.743 1.437 0.432 0.3619 0.1218 0.3102 3943TIP3 H173338 3.797 1.359 0.446 0.3556 0.3403 1.7044 3943TIP3 H273339 3.660 1.417 0.476 0.9081 1.4650 2.0682 3944TIP3 OH273340 1.855 0.288 2.934 -0.5232 -0.0165 0.3384 3944TIP3 H173341 1.921 0.245 2.988 1.6217 1.7515 -0.7474 3944TIP3 H273342 1.849 0.377 2.970 -1.1127 0.3328 -0.5923 3945TIP3 OH273343 1.744 6.811 10.598 0.1370 0.1246 0.1148 3945TIP3 H173344 1.670 6.763 10.563 0.8488 -1.2760 0.4644 3945TIP3 H273345 1.806 6.815 10.525 -0.0598 0.8507 -0.0237 3946TIP3 OH273346 6.759 10.238 2.816 0.0699 0.3682 0.1636 3946TIP3 H173347 6.850 10.258 2.835 0.4253 -0.2969 -0.7310 3946TIP3 H273348 6.744 10.273 2.728 -0.9423 1.6458 0.8136 3947TIP3 OH273349 12.048 6.088 8.573 -0.0341 0.2698 0.1809 3947TIP3 H173350 12.071 5.996 8.581 -1.4615 -0.2424 -1.1027 3947TIP3 H273351 11.958 6.093 8.605 0.1714 1.3197 0.6595 3948TIP3 OH273352 0.081 11.793 9.116 0.5069 0.1626 -0.3883 3948TIP3 H173353 0.132 11.730 9.065 0.6470 -0.9495 1.0600 3948TIP3 H273354 0.146 11.848 9.159 0.4461 -0.0899 0.0317 3949TIP3 OH273355 3.540 3.928 8.997 -0.7094 -0.0744 -0.2324 3949TIP3 H173356 3.626 3.898 8.969 -0.5691 -0.0706 0.1947 3949TIP3 H273357 3.518 3.998 8.935 -0.6386 -0.4335 -0.6634 3950TIP3 OH273358 0.732 11.461 9.363 0.4049 0.2268 -0.4519 3950TIP3 H173359 0.745 11.551 9.394 -0.2563 0.2352 -0.1808 3950TIP3 H273360 0.750 11.465 9.269 2.2292 0.2460 -0.1201 3951TIP3 OH273361 0.134 3.200 7.641 -0.1681 0.6019 -0.0520 3951TIP3 H173362 0.111 3.145 7.716 1.4992 -1.2727 -0.7943 3951TIP3 H273363 0.061 3.189 7.580 -1.0250 1.2752 0.8216 3952TIP3 OH273364 7.355 8.437 0.223 0.1003 0.2738 -0.0207 3952TIP3 H173365 7.293 8.492 0.175 0.3649 0.5025 -0.1066 3952TIP3 H273366 7.322 8.348 0.212 0.3594 0.2815 -0.9416 3953TIP3 OH273367 3.673 4.427 0.741 -0.0214 0.6286 0.1997 3953TIP3 H173368 3.681 4.464 0.829 1.7838 -1.9212 1.2256 3953TIP3 H273369 3.752 4.456 0.695 -0.0096 0.3898 0.0672 3954TIP3 OH273370 7.070 6.369 10.796 0.0678 -0.5481 0.3778 3954TIP3 H173371 7.073 6.322 10.713 0.9265 -1.3172 0.8194 3954TIP3 H273372 7.104 6.306 10.860 2.4946 1.0539 0.7986 3955TIP3 OH273373 10.091 12.164 0.190 -0.5276 0.1834 -0.2687 3955TIP3 H173374 10.129 12.084 0.154 3.1571 0.9561 1.3479 3955TIP3 H273375 10.138 0.067 0.146 -1.3893 1.3529 0.6175 3956TIP3 OH273376 7.181 1.246 10.849 0.1332 -0.1014 0.3796 3956TIP3 H173377 7.204 1.180 10.783 0.1019 -0.6143 0.8808 3956TIP3 H273378 7.244 1.316 10.835 0.4010 -0.3971 0.0824 3957TIP3 OH273379 2.493 8.585 1.427 -0.2719 -0.1592 0.3404 3957TIP3 H173380 2.542 8.621 1.501 -0.4127 -0.5544 0.6323 3957TIP3 H273381 2.478 8.660 1.369 1.6252 -0.2179 -0.3066 3958TIP3 OH273382 8.608 3.155 3.142 0.1025 -0.6164 -0.0338 3958TIP3 H173383 8.536 3.163 3.205 0.5409 0.4239 0.3677 3958TIP3 H273384 8.584 3.081 3.087 -0.7066 -1.0225 0.8299 3959TIP3 OH273385 12.098 8.248 1.153 -0.6259 -0.2698 0.1997 3959TIP3 H173386 12.042 8.226 1.079 -0.1100 -0.8064 -0.0329 3959TIP3 H273387 12.118 8.341 1.141 0.8394 -0.7352 -1.2782 3960TIP3 OH273388 11.591 4.624 2.233 0.1526 0.0698 -0.2885 3960TIP3 H173389 11.510 4.618 2.284 1.0333 3.1562 1.8159 3960TIP3 H273390 11.623 4.534 2.228 -2.6031 -1.0480 0.1005 3961TIP3 OH273391 7.554 1.582 2.013 0.3072 0.1730 -0.1330 3961TIP3 H173392 7.599 1.665 2.031 -0.1687 0.4841 -0.3556 3961TIP3 H273393 7.461 1.602 2.026 0.3033 -0.8636 1.8787 3962TIP3 OH273394 9.158 2.281 2.074 -0.3341 -0.2850 -0.5082 3962TIP3 H173395 9.091 2.213 2.069 -0.2339 -0.4251 0.0289 3962TIP3 H273396 9.212 2.257 2.149 0.9032 -0.6982 -1.4916 3963TIP3 OH273397 9.153 10.563 9.262 -0.1768 0.5429 0.5273 3963TIP3 H173398 9.204 10.635 9.224 0.8145 -0.6057 -0.4202 3963TIP3 H273399 9.065 10.575 9.228 0.0131 1.2373 0.2710 3964TIP3 OH273400 7.733 5.233 10.292 1.1177 0.6772 -0.3616 3964TIP3 H173401 7.774 5.164 10.345 -0.4443 -0.9479 -1.1665 3964TIP3 H273402 7.725 5.307 10.352 2.2706 -0.0182 0.7220 3965TIP3 OH273403 9.408 8.442 11.001 0.2023 -0.3202 0.1807 3965TIP3 H173404 9.327 8.453 10.951 -1.2447 -1.7211 2.0555 3965TIP3 H273405 9.477 8.462 10.939 -1.5568 0.6826 -1.5870 3966TIP3 OH273406 7.265 8.416 1.627 -0.3735 -0.2494 -0.1442 3966TIP3 H173407 7.207 8.381 1.694 0.1975 -0.6144 0.1681 3966TIP3 H273408 7.213 8.483 1.583 -0.9523 -0.4121 0.2750 3967TIP3 OH273409 7.742 4.884 9.583 -0.2633 -0.1042 -0.2054 3967TIP3 H173410 7.667 4.872 9.641 -0.1178 1.9136 0.4619 3967TIP3 H273411 7.818 4.880 9.640 0.0578 -0.6336 -0.6587 3968TIP3 OH273412 2.838 0.117 1.190 -0.1721 0.1060 0.0703 3968TIP3 H173413 2.797 0.047 1.138 -1.3711 0.8704 -0.0562 3968TIP3 H273414 2.801 0.198 1.154 1.5136 0.8437 -0.0624 3969TIP3 OH273415 7.412 1.776 8.292 0.3149 0.0708 0.5972 3969TIP3 H173416 7.392 1.821 8.210 -0.9949 0.4444 1.0920 3969TIP3 H273417 7.401 1.683 8.272 0.9613 0.1010 0.1036 3970TIP3 OH273418 6.882 5.742 9.350 0.3836 0.0128 0.1941 3970TIP3 H173419 6.909 5.651 9.345 2.2043 0.5676 -0.9457 3970TIP3 H273420 6.919 5.773 9.433 2.0125 0.3580 -0.6295 3971TIP3 OH273421 6.625 6.307 0.512 -0.5384 0.1469 0.5157 3971TIP3 H173422 6.694 6.278 0.571 -1.2891 0.8058 1.7629 3971TIP3 H273423 6.641 6.401 0.500 1.7779 -0.4856 -3.3585 3972TIP3 OH273424 10.911 1.051 3.583 -0.5932 -0.0768 -0.3679 3972TIP3 H173425 10.973 1.038 3.655 -1.3358 0.5461 0.3948 3972TIP3 H273426 10.888 0.962 3.555 -0.3058 -0.3231 0.1613 3973TIP3 OH273427 2.218 3.890 2.804 0.2939 -0.1306 -0.6446 3973TIP3 H173428 2.233 3.930 2.889 1.7031 -1.3483 -0.2875 3973TIP3 H273429 2.224 3.962 2.742 0.0097 0.6417 0.2031 3974TIP3 OH273430 10.989 9.047 6.333 -0.4900 -0.4770 -0.0364 3974TIP3 H173431 11.050 8.979 6.307 -0.9346 -0.5947 -0.7968 3974TIP3 H273432 11.032 9.129 6.309 0.3582 -0.4276 1.5270 3975TIP3 OH273433 5.432 3.318 0.217 0.1564 0.0795 -0.0145 3975TIP3 H173434 5.483 3.377 0.272 -2.0999 0.2707 2.0200 3975TIP3 H273435 5.374 3.376 0.167 0.4931 -0.2382 -0.7859 3976TIP3 OH273436 8.377 1.743 1.090 -0.1914 -0.2886 0.1027 3976TIP3 H173437 8.388 1.723 0.997 -0.4686 -0.8909 0.1915 3976TIP3 H273438 8.350 1.835 1.092 -0.7505 -0.4324 -0.4506 3977TIP3 OH273439 1.332 1.513 0.339 0.2927 -0.0659 0.0562 3977TIP3 H173440 1.366 1.468 0.261 1.1891 -1.6927 1.3066 3977TIP3 H273441 1.282 1.445 0.384 0.1221 0.7333 1.0851 3978TIP3 OH273442 9.306 6.177 2.304 0.0944 0.5126 -0.4168 3978TIP3 H173443 9.273 6.231 2.376 2.4338 0.2316 0.9641 3978TIP3 H273444 9.331 6.240 2.237 1.5420 1.1223 0.6364 3979TIP3 OH273445 11.751 10.055 1.164 -0.2315 0.7797 -0.0927 3979TIP3 H173446 11.675 10.015 1.206 -1.4088 3.9652 1.1090 3979TIP3 H273447 11.815 9.984 1.159 -2.6823 -1.6708 0.2038 3980TIP3 OH273448 10.508 5.089 9.131 0.3404 0.7212 0.1878 3980TIP3 H173449 10.506 5.084 9.035 0.3377 -0.6545 0.2318 3980TIP3 H273450 10.515 5.182 9.150 1.8173 0.9370 -1.1853 3981TIP3 OH273451 0.119 2.474 1.355 0.0950 -0.3642 1.2923 3981TIP3 H173452 0.124 2.532 1.431 -1.2301 0.0322 1.1006 3981TIP3 H273453 0.027 2.476 1.330 0.6890 0.4045 -1.0308 3982TIP3 OH273454 6.961 7.898 1.467 0.1498 0.3967 -0.5744 3982TIP3 H173455 6.872 7.898 1.504 -0.1043 1.6312 -1.1103 3982TIP3 H273456 7.005 7.970 1.513 0.6467 0.2407 -0.8101 3983TIP3 OH273457 0.286 9.299 3.293 0.5286 -0.0704 -0.4308 3983TIP3 H173458 0.354 9.234 3.312 0.6946 0.3013 0.3060 3983TIP3 H273459 0.331 9.368 3.245 0.1658 -0.8862 -2.0179 3984TIP3 OH273460 0.483 4.325 2.973 0.0979 0.4562 -0.5416 3984TIP3 H173461 0.471 4.231 2.987 -2.1760 0.9416 1.5146 3984TIP3 H273462 0.570 4.333 2.935 1.4780 -2.2744 1.7058 3985TIP3 OH273463 6.748 2.178 2.978 0.2706 0.5258 0.1629 3985TIP3 H173464 6.833 2.139 2.997 0.0081 -0.3391 -0.3912 3985TIP3 H273465 6.684 2.115 3.013 -0.2276 -0.9001 -2.9471 3986TIP3 OH273466 2.377 9.257 1.059 -0.2115 0.4424 -0.0248 3986TIP3 H173467 2.317 9.227 1.127 -0.4436 0.7021 -0.1164 3986TIP3 H273468 2.327 9.251 0.978 0.9174 -2.5844 -0.6306 3987TIP3 OH273469 3.741 0.943 7.161 -0.1256 -0.1977 0.0291 3987TIP3 H173470 3.652 0.908 7.154 0.6417 -2.0518 -1.3991 3987TIP3 H273471 3.751 0.997 7.082 0.0886 -0.1743 0.0720 3988TIP3 OH273472 5.216 1.519 8.403 -0.0009 0.6629 -0.2509 3988TIP3 H173473 5.166 1.527 8.321 -0.6476 -0.3149 0.0277 3988TIP3 H273474 5.307 1.526 8.376 0.1115 -3.3318 -1.7026 3989TIP3 OH273475 1.488 11.577 8.139 -0.6703 -1.1919 0.2982 3989TIP3 H173476 1.461 11.498 8.092 0.0079 -0.1875 -1.8840 3989TIP3 H273477 1.417 11.640 8.124 -0.1410 -0.6452 0.0616 3990TIP3 OH273478 8.893 0.398 9.195 0.2726 0.1827 0.1010 3990TIP3 H173479 8.872 0.327 9.256 -1.1299 0.7195 0.2746 3990TIP3 H273480 8.953 0.455 9.244 0.7366 -0.4172 0.2526 3991TIP3 OH273481 9.334 10.996 9.325 -0.0732 -0.2432 -0.3207 3991TIP3 H173482 9.389 10.929 9.283 1.5398 -0.8081 2.4663 3991TIP3 H273483 9.367 11.079 9.291 0.2184 -0.7057 -1.2094 3992TIP3 OH273484 11.956 6.199 6.472 0.7601 -0.4106 0.0498 3992TIP3 H173485 12.045 6.229 6.453 1.1156 -1.7140 -0.4684 3992TIP3 H273486 11.966 6.141 6.547 -0.0019 1.1436 1.4251 3993TIP3 OH273487 3.730 2.870 10.855 -0.5007 0.5986 1.0174 3993TIP3 H173488 3.675 2.893 10.781 0.8436 0.4731 -0.0626 3993TIP3 H273489 3.758 2.955 10.891 -0.0841 0.6693 0.5385 3994TIP3 OH273490 3.656 8.598 9.901 1.0292 0.5777 -0.0785 3994TIP3 H173491 3.643 8.585 9.995 -0.7579 0.2341 -0.3339 3994TIP3 H273492 3.729 8.660 9.895 0.8342 1.0105 1.5421 3995TIP3 OH273493 11.332 7.346 7.257 0.1157 0.1533 0.6696 3995TIP3 H173494 11.331 7.324 7.164 -1.6119 -1.7723 1.0654 3995TIP3 H273495 11.250 7.310 7.291 1.5380 -0.8466 3.3103 3996TIP3 OH273496 10.131 1.145 3.269 -0.2784 0.1511 -0.1982 3996TIP3 H173497 10.125 1.059 3.227 -1.5735 -0.0652 0.3640 3996TIP3 H273498 10.212 1.182 3.236 0.3359 -1.3082 -0.4097 3997TIP3 OH273499 7.104 4.674 9.127 -0.4909 -0.1733 -0.3701 3997TIP3 H173500 7.081 4.712 9.212 -0.1192 -0.4045 -0.1658 3997TIP3 H273501 7.189 4.712 9.105 -0.2951 -0.5934 -0.3435 3998TIP3 OH273502 6.114 1.577 11.012 -0.0584 -0.0841 0.0616 3998TIP3 H173503 6.126 1.643 10.944 1.2210 0.7210 1.0299 3998TIP3 H273504 6.042 1.611 11.065 1.3732 1.2225 1.2716 3999TIP3 OH273505 2.004 1.045 2.631 0.0796 0.1936 -0.0584 3999TIP3 H173506 1.925 1.057 2.579 0.5014 -0.6088 -0.9171 3999TIP3 H273507 2.041 1.133 2.640 -0.9906 0.6005 0.5007 4000TIP3 OH273508 11.157 3.018 8.760 -0.2737 0.0505 -0.4774 4000TIP3 H173509 11.073 3.037 8.802 0.3350 0.6428 0.5083 4000TIP3 H273510 11.142 2.937 8.711 -0.9478 -0.7626 1.0348 4001TIP3 OH273511 5.747 2.372 3.163 -0.3643 0.0133 -0.2383 4001TIP3 H173512 5.672 2.426 3.140 -1.3139 0.4429 3.3078 4001TIP3 H273513 5.821 2.432 3.166 -0.4115 0.1231 -0.9709 4002TIP3 OH273514 11.478 6.400 2.305 -0.8974 0.2196 -0.2931 4002TIP3 H173515 11.482 6.380 2.212 0.7667 0.9500 -0.4215 4002TIP3 H273516 11.453 6.493 2.309 0.2703 0.5387 -0.0824 4003TIP3 OH273517 1.358 11.541 7.359 -0.3722 -0.5525 -0.8969 4003TIP3 H173518 1.320 11.613 7.411 -2.3537 -2.0257 -0.1945 4003TIP3 H273519 1.429 11.507 7.414 -0.6956 -0.3678 -0.3552 4004TIP3 OH273520 7.348 4.806 7.753 0.1849 0.3786 -0.8997 4004TIP3 H173521 7.406 4.839 7.822 -0.7438 -0.1844 0.1946 4004TIP3 H273522 7.377 4.716 7.739 0.2724 0.4429 -1.1368 4005TIP3 OH273523 4.584 10.450 8.369 0.4512 -0.1171 0.3743 4005TIP3 H173524 4.662 10.398 8.348 -0.3923 -1.0087 -0.7164 4005TIP3 H273525 4.511 10.390 8.353 -0.4552 0.5576 1.8088 4006TIP3 OH273526 3.369 0.577 7.953 -0.4505 0.0866 0.0118 4006TIP3 H173527 3.294 0.591 8.011 -0.5237 0.8576 -0.2699 4006TIP3 H273528 3.331 0.541 7.873 -0.4456 -0.1503 0.1154 4007TIP3 OH273529 9.967 9.015 9.384 0.3154 0.1136 0.0346 4007TIP3 H173530 9.978 9.000 9.290 1.0108 -1.3064 0.3185 4007TIP3 H273531 10.050 9.052 9.412 -0.7514 3.0439 -0.3122 4008TIP3 OH273532 5.127 10.291 9.112 1.4196 0.0946 0.0757 4008TIP3 H173533 5.165 10.218 9.160 1.3513 0.0104 0.0026 4008TIP3 H273534 5.126 10.363 9.174 0.2489 -0.3329 0.5783 4009TIP3 OH273535 11.680 3.824 0.833 -0.0318 0.0038 0.6043 4009TIP3 H173536 11.622 3.900 0.828 -0.9956 -0.7388 0.2650 4009TIP3 H273537 11.623 3.749 0.819 1.3320 -0.6615 -2.1720 4010TIP3 OH273538 0.083 7.523 0.498 0.3352 -0.1966 0.0069 4010TIP3 H173539 0.029 7.508 0.575 0.9293 1.0609 0.7044 4010TIP3 H273540 0.129 7.440 0.484 -0.1033 -0.5713 0.7293 4011TIP3 OH273541 10.751 7.355 1.249 0.5223 0.0423 -0.2418 4011TIP3 H173542 10.708 7.270 1.256 -0.3082 0.4625 -0.1170 4011TIP3 H273543 10.761 7.386 1.339 0.8453 0.0736 -0.2842 4012TIP3 OH273544 7.234 1.630 9.588 -0.2544 0.2519 -0.3953 4012TIP3 H173545 7.166 1.687 9.625 -0.0082 1.3835 -1.5863 4012TIP3 H273546 7.312 1.686 9.584 1.0120 -1.2229 1.5941 4013TIP3 OH273547 11.819 9.051 9.082 -0.1601 -0.8683 -0.3233 4013TIP3 H173548 11.787 8.982 9.140 -1.0613 -0.3378 -0.1708 4013TIP3 H273549 11.814 9.131 9.134 -1.9268 -0.2071 -1.3941 4014TIP3 OH273550 1.593 10.117 0.640 0.3255 -0.0928 0.5375 4014TIP3 H173551 1.565 10.083 0.555 -0.2957 -1.3187 1.1939 4014TIP3 H273552 1.542 10.197 0.651 -1.5770 -1.2713 0.8473 4015TIP3 OH273553 12.167 2.755 3.576 -0.0467 0.4189 0.1757 4015TIP3 H173554 12.129 2.680 3.531 0.3142 0.4381 -0.1702 4015TIP3 H273555 12.093 2.797 3.619 -0.2550 -0.1150 0.3448 4016TIP3 OH273556 5.421 3.271 10.946 -0.4054 -0.2802 0.1255 4016TIP3 H173557 5.361 3.292 11.018 -0.8754 0.9546 -0.6113 4016TIP3 H273558 5.414 3.344 10.885 1.7251 -0.1685 -0.0844 4017TIP3 OH273559 8.927 2.447 2.443 -0.3675 -0.0834 0.0857 4017TIP3 H173560 8.962 2.360 2.461 3.4867 1.2552 0.1392 4017TIP3 H273561 8.965 2.471 2.358 -2.1945 1.1812 -0.4306 4018TIP3 OH273562 6.073 1.203 8.312 0.0357 -0.6241 0.1589 4018TIP3 H173563 6.025 1.284 8.298 3.3060 1.2407 -1.3495 4018TIP3 H273564 6.046 1.146 8.239 -1.9787 -0.8335 1.0079 4019TIP3 OH273565 9.201 9.069 7.138 -0.1152 -0.3068 0.3988 4019TIP3 H173566 9.238 9.001 7.081 -0.5356 -0.4348 0.2763 4019TIP3 H273567 9.267 9.138 7.139 0.8277 -1.1814 1.4082 4020TIP3 OH273568 5.510 5.830 3.465 -0.7273 -0.0255 0.8113 4020TIP3 H173569 5.422 5.859 3.440 -0.3916 -1.0511 -2.0453 4020TIP3 H273570 5.569 5.883 3.412 0.2213 -1.0117 0.8330 4021TIP3 OH273571 7.719 5.629 8.366 -0.2196 0.1913 -0.0347 4021TIP3 H173572 7.782 5.631 8.294 0.7597 -3.3625 0.5381 4021TIP3 H273573 7.768 5.661 8.441 0.7331 -1.6944 0.2106 4022TIP3 OH273574 0.534 6.109 8.811 0.3218 -0.0053 0.7174 4022TIP3 H173575 0.478 6.040 8.847 -1.2712 1.0696 0.4113 4022TIP3 H273576 0.550 6.168 8.885 -2.0333 1.6096 0.0761 4023TIP3 OH273577 9.304 4.495 9.948 0.5453 0.3567 -0.3281 4023TIP3 H173578 9.391 4.527 9.973 -0.2983 4.1128 -1.4832 4023TIP3 H273579 9.309 4.486 9.853 -0.1387 -0.1272 -0.3246 4024TIP3 OH273580 2.125 0.638 0.888 0.7349 -0.0226 -0.2877 4024TIP3 H173581 2.123 0.555 0.839 0.3622 -0.5609 0.6118 4024TIP3 H273582 2.213 0.671 0.875 1.2943 -1.1968 0.3453 4025TIP3 OH273583 0.587 1.778 1.846 -0.1594 0.4884 0.1829 4025TIP3 H173584 0.591 1.709 1.779 -0.5578 1.9842 -1.4647 4025TIP3 H273585 0.632 1.852 1.806 0.8537 1.0190 2.1713 4026TIP3 OH273586 8.532 1.435 9.132 -0.2567 0.0025 -0.0264 4026TIP3 H173587 8.595 1.396 9.071 1.8384 -0.4380 2.2725 4026TIP3 H273588 8.586 1.477 9.199 -2.3319 -1.7809 2.9953 4027TIP3 OH273589 0.996 10.414 1.035 0.0667 0.3093 -0.8483 4027TIP3 H173590 0.987 10.365 0.953 -0.6408 -0.1917 -0.4787 4027TIP3 H273591 1.003 10.346 1.102 -2.0244 0.6874 -0.1964 4028TIP3 OH273592 8.684 7.177 0.717 -0.4141 0.3947 0.6686 4028TIP3 H173593 8.664 7.232 0.792 -0.4607 1.7105 -0.2836 4028TIP3 H273594 8.740 7.108 0.753 0.3971 1.5547 1.7443 4029TIP3 OH273595 1.806 0.260 11.004 -0.2096 0.1025 0.1337 4029TIP3 H173596 1.871 0.264 10.933 -0.6840 -2.0165 -0.4637 4029TIP3 H273597 1.850 0.211 0.006 -0.8553 -0.5740 0.0694 4030TIP3 OH273598 3.180 4.554 8.454 0.6130 -0.5588 0.1655 4030TIP3 H173599 3.188 4.518 8.366 1.6752 -1.0600 0.4454 4030TIP3 H273600 3.088 4.579 8.462 -0.3116 -3.4858 0.0303 4031TIP3 OH273601 3.088 1.821 10.503 0.5281 0.1568 -0.3195 4031TIP3 H173602 3.011 1.861 10.542 -1.3171 -1.1955 -2.3338 4031TIP3 H273603 3.144 1.800 10.578 -0.9464 1.3610 1.2031 4032TIP3 OH273604 12.129 1.318 9.307 -0.3274 0.1581 0.2892 4032TIP3 H173605 12.073 1.389 9.277 -0.2093 0.6766 1.2569 4032TIP3 H273606 0.050 1.351 9.295 -0.2574 -0.0896 0.1179 4033TIP3 OH273607 7.008 6.669 2.877 0.1653 -0.3767 0.6201 4033TIP3 H173608 7.051 6.601 2.928 1.3727 -0.1798 -0.0875 4033TIP3 H273609 6.939 6.702 2.934 0.4712 -1.2291 1.5045 4034TIP3 OH273610 5.056 11.695 7.834 -0.4116 0.2595 0.0093 4034TIP3 H173611 5.150 11.684 7.824 -0.3778 0.4400 0.1306 4034TIP3 H273612 5.019 11.661 7.752 -0.1898 0.9816 -0.3993 4035TIP3 OH273613 0.432 8.263 2.159 0.2973 0.9132 0.1596 4035TIP3 H173614 0.345 8.303 2.162 -0.6851 -0.9527 -1.5148 4035TIP3 H273615 0.428 8.191 2.221 -0.0003 -0.2916 -1.2098 4036TIP3 OH273616 0.893 9.554 9.771 0.0995 0.4349 0.6172 4036TIP3 H173617 0.987 9.564 9.786 0.1664 0.1113 0.4156 4036TIP3 H273618 0.861 9.510 9.850 0.4497 -1.2581 -0.1399 4037TIP3 OH273619 3.214 10.217 1.341 0.1461 0.3151 0.8108 4037TIP3 H173620 3.144 10.231 1.278 0.2393 0.2817 0.6995 4037TIP3 H273621 3.234 10.124 1.334 -1.0204 -0.0644 2.1190 4038TIP3 OH273622 4.371 4.560 9.976 0.2347 -0.7776 -0.2213 4038TIP3 H173623 4.405 4.540 9.889 0.4646 -0.7883 -0.1320 4038TIP3 H273624 4.442 4.534 10.035 0.4252 0.0424 -0.0846 4039TIP3 OH273625 11.411 2.002 3.160 0.7962 0.3008 0.2030 4039TIP3 H173626 11.440 1.922 3.116 1.5496 0.1259 0.9928 4039TIP3 H273627 11.374 1.972 3.243 -2.2499 0.4568 -0.9573 4040TIP3 OH273628 10.158 2.243 9.284 0.1194 0.2430 0.4543 4040TIP3 H173629 10.124 2.298 9.213 1.1548 0.6038 0.2132 4040TIP3 H273630 10.227 2.296 9.324 2.2464 -1.3955 -0.7707 4041TIP3 OH273631 8.939 7.631 10.070 0.0518 -0.1449 0.2120 4041TIP3 H173632 8.976 7.571 10.134 -1.4305 -0.2479 1.0012 4041TIP3 H273633 8.893 7.575 10.007 1.4201 -0.0414 -0.9425 4042TIP3 OH273634 6.074 10.574 1.448 -0.5286 0.7084 0.4579 4042TIP3 H173635 6.096 10.485 1.477 -0.9682 0.6031 0.4719 4042TIP3 H273636 6.121 10.631 1.508 -0.3277 0.4861 0.5151 4043TIP3 OH273637 6.853 7.493 0.254 -0.2941 0.0072 -0.2191 4043TIP3 H173638 6.861 7.431 0.326 -4.4370 -0.2879 0.2263 4043TIP3 H273639 6.827 7.575 0.296 0.6389 0.8251 -1.1744 4044TIP3 OH273640 10.102 8.328 2.352 0.4098 0.4329 0.0318 4044TIP3 H173641 10.088 8.244 2.308 0.9609 0.7506 -0.7755 4044TIP3 H273642 10.014 8.358 2.375 -0.1284 1.2699 -2.7845 4045TIP3 OH273643 0.796 6.156 8.363 -0.1890 -0.2287 0.0656 4045TIP3 H173644 0.722 6.155 8.423 1.2685 0.5673 1.9853 4045TIP3 H273645 0.820 6.064 8.352 -0.1828 -0.3619 1.1097 4046TIP3 OH273646 2.414 2.272 1.724 0.4363 0.1753 0.5002 4046TIP3 H173647 2.466 2.221 1.786 0.2326 1.2242 1.5602 4046TIP3 H273648 2.336 2.297 1.773 -0.7209 -0.6809 -0.8176 4047TIP3 OH273649 1.880 4.986 9.079 0.6358 -0.4572 -0.3229 4047TIP3 H173650 1.946 4.921 9.055 -0.9256 -2.5593 0.7771 4047TIP3 H273651 1.796 4.943 9.060 -0.4686 1.5095 -0.1819 4048TIP3 OH273652 1.254 9.275 10.810 0.4107 -0.3949 0.0200 4048TIP3 H173653 1.225 9.301 10.722 0.6872 0.2529 0.1201 4048TIP3 H273654 1.347 9.299 10.812 1.1243 -2.7837 -0.4412 4049TIP3 OH273655 9.709 0.270 2.929 0.2520 0.3930 0.1889 4049TIP3 H173656 9.751 0.277 2.844 -0.5877 0.6352 -0.2144 4049TIP3 H273657 9.627 0.223 2.912 0.0700 0.4577 0.8539 4050TIP3 OH273658 10.161 11.844 10.211 0.5895 0.2154 0.5563 4050TIP3 H173659 10.071 11.844 10.178 0.8000 -0.4501 -0.0584 4050TIP3 H273660 10.185 11.936 10.217 0.9261 0.4364 -2.3566 4051TIP3 OH273661 4.692 0.951 8.564 -0.2069 0.2319 0.5818 4051TIP3 H173662 4.613 0.926 8.516 -0.9702 1.4661 1.1520 4051TIP3 H273663 4.740 1.008 8.504 0.6902 -1.1406 -0.0696 4052TIP3 OH273664 8.854 3.203 8.960 -0.3738 -0.5736 -0.1720 4052TIP3 H173665 8.820 3.243 8.880 0.6287 -1.0276 -0.8464 4052TIP3 H273666 8.778 3.160 8.999 -1.1468 0.6984 -0.2037 4053TIP3 OH273667 11.244 3.604 3.459 -0.3586 0.8356 -0.2442 4053TIP3 H173668 11.264 3.512 3.472 -0.9231 0.8530 0.8741 4053TIP3 H273669 11.266 3.645 3.543 1.4793 2.0146 -1.2338 4054TIP3 OH273670 10.623 0.275 8.203 0.5077 -0.3775 -0.4966 4054TIP3 H173671 10.667 0.353 8.238 3.1733 -2.9775 2.6887 4054TIP3 H273672 10.662 0.263 8.117 0.8817 1.1823 -0.5751 4055TIP3 OH273673 11.933 3.870 2.535 0.5209 0.2333 -0.1956 4055TIP3 H173674 11.878 3.930 2.484 -0.1485 -0.8159 -0.7465 4055TIP3 H273675 11.871 3.806 2.571 1.4666 -1.8550 -2.0396 4056TIP3 OH273676 11.293 0.638 8.517 -0.0068 -0.2235 -0.7660 4056TIP3 H173677 11.340 0.690 8.452 -0.2258 -1.3798 -1.8997 4056TIP3 H273678 11.231 0.700 8.556 2.0236 1.1815 0.3836 4057TIP3 OH273679 5.288 1.704 2.468 0.3241 -0.0793 0.0110 4057TIP3 H173680 5.275 1.703 2.373 0.5141 0.2477 -0.0187 4057TIP3 H273681 5.218 1.648 2.502 -0.7091 1.0279 -0.2130 4058TIP3 OH273682 2.444 0.683 8.457 0.3884 0.6417 -0.3680 4058TIP3 H173683 2.534 0.655 8.439 0.5440 0.3783 0.7457 4058TIP3 H273684 2.444 0.776 8.438 0.5296 0.3985 -1.6855 4059TIP3 OH273685 7.017 7.726 2.685 -0.5992 -0.0659 0.5612 4059TIP3 H173686 7.057 7.676 2.757 3.2347 2.1769 0.2899 4059TIP3 H273687 7.012 7.816 2.719 -2.6067 0.3298 -0.6400 4060TIP3 OH273688 9.483 4.310 2.344 0.5462 0.1177 -0.2237 4060TIP3 H173689 9.516 4.290 2.432 0.4200 -1.8210 -0.5560 4060TIP3 H273690 9.427 4.386 2.355 -0.2349 -0.6703 1.5723 4061TIP3 OH273691 6.228 11.055 10.907 -0.3534 0.1736 0.5889 4061TIP3 H173692 6.280 11.122 10.863 -1.4412 1.9751 1.8687 4061TIP3 H273693 6.227 10.981 10.846 1.4221 1.0725 -0.6150 4062TIP3 OH273694 7.792 6.871 5.928 0.4675 0.2008 0.3264 4062TIP3 H173695 7.761 6.812 5.997 -0.1630 1.6160 1.3069 4062TIP3 H273696 7.732 6.945 5.931 1.4099 1.0437 -0.6520 4063TIP3 OH273697 6.185 5.779 0.874 0.6291 -0.7275 0.1147 4063TIP3 H173698 6.250 5.811 0.811 -0.4104 1.1616 -0.0546 4063TIP3 H273699 6.144 5.705 0.830 0.1694 0.3385 -1.3180 4064TIP3 OH273700 1.327 4.959 10.604 -1.2057 0.0967 0.4374 4064TIP3 H173701 1.238 4.992 10.603 -1.5620 -0.8278 -1.1273 4064TIP3 H273702 1.376 5.019 10.548 -1.6323 -1.3046 -1.5493 4065TIP3 OH273703 10.016 9.429 10.762 0.8332 0.1714 -0.3899 4065TIP3 H173704 10.016 9.518 10.726 -0.7214 0.0714 -0.7212 4065TIP3 H273705 9.958 9.435 10.838 -1.2285 -1.0128 -1.7531 4066TIP3 OH273706 0.178 4.015 6.889 -0.0383 -0.5281 0.1085 4066TIP3 H173707 0.244 3.960 6.848 0.2715 -1.9814 2.4000 4066TIP3 H273708 0.227 4.084 6.933 -0.1733 -0.4762 0.1800 4067TIP3 OH273709 7.410 5.224 9.055 0.4721 0.2522 -0.4018 4067TIP3 H173710 7.450 5.139 9.073 -0.4575 -0.1972 -0.4219 4067TIP3 H273711 7.385 5.258 9.141 -2.1840 -1.0149 -0.5922 4068TIP3 OH273712 1.374 5.873 3.097 -0.0305 -0.6885 0.9327 4068TIP3 H173713 1.456 5.878 3.147 0.0512 0.1325 0.7355 4068TIP3 H273714 1.348 5.782 3.103 0.5447 -0.8193 1.5740 4069TIP3 OH273715 2.991 0.012 0.824 0.3855 -0.2400 0.1588 4069TIP3 H173716 3.013 12.155 0.914 -1.3914 -0.0231 0.7125 4069TIP3 H273717 3.026 12.110 0.770 2.3343 0.1056 0.8952 4070TIP3 OH273718 1.538 10.646 8.482 0.6241 -0.6977 0.5819 4070TIP3 H173719 1.514 10.653 8.574 -1.4660 1.0999 -0.0002 4070TIP3 H273720 1.482 10.575 8.448 -0.8352 0.5957 0.1461 4071TIP3 OH273721 8.842 0.816 10.333 -0.2343 -0.1577 -0.4106 4071TIP3 H173722 8.925 0.801 10.379 -0.0033 1.1896 -0.3539 4071TIP3 H273723 8.779 0.836 10.402 -0.8441 -1.9912 -0.3780 4072TIP3 OH273724 8.949 7.897 9.530 -0.2193 0.1532 0.0672 4072TIP3 H173725 8.933 7.804 9.543 -1.1532 0.3945 0.6960 4072TIP3 H273726 9.002 7.901 9.450 0.2314 -0.9380 0.2990 4073TIP3 OH273727 8.239 7.713 10.295 0.8089 0.0012 -0.1534 4073TIP3 H173728 8.256 7.674 10.381 0.2513 0.1332 0.0240 4073TIP3 H273729 8.154 7.678 10.269 0.6714 0.4713 -0.3538 4074TIP3 OH273730 9.385 7.610 10.943 0.1338 -0.1727 0.2111 4074TIP3 H173731 9.351 7.643 11.027 0.7956 -0.4493 0.5979 4074TIP3 H273732 9.363 7.678 10.880 -0.7667 -0.1581 0.5222 4075TIP3 OH273733 3.706 3.382 10.822 0.2335 -0.1529 0.1373 4075TIP3 H173734 3.748 3.457 10.864 -1.2041 1.1633 -0.7019 4075TIP3 H273735 3.722 3.394 10.729 -3.3911 1.4130 -0.4355 4076TIP3 OH273736 2.471 1.631 3.097 -0.1235 -0.0754 0.3208 4076TIP3 H173737 2.400 1.598 3.042 0.8485 0.1151 -1.0887 4076TIP3 H273738 2.522 1.552 3.119 -0.0342 -0.0331 0.2626 4077TIP3 OH273739 3.249 1.845 0.094 0.0991 0.2749 0.4126 4077TIP3 H173740 3.305 1.767 0.090 -0.7041 -0.3254 0.5579 4077TIP3 H273741 3.214 1.854 0.006 1.8698 1.7846 -0.2177 4078TIP3 OH273742 2.961 11.686 3.000 0.3218 -0.3709 0.1236 4078TIP3 H173743 2.985 11.672 2.909 2.7979 -0.2694 0.6988 4078TIP3 H273744 2.912 11.608 3.025 1.5739 -1.4434 -0.6854 4079TIP3 OH273745 3.374 7.120 9.115 0.8771 -0.0696 -0.1438 4079TIP3 H173746 3.350 7.035 9.077 2.0621 -0.7915 0.6493 4079TIP3 H273747 3.340 7.117 9.204 1.9223 -0.1985 0.2633 4080TIP3 OH273748 8.623 10.117 10.500 0.6569 -0.0086 0.1909 4080TIP3 H173749 8.595 10.159 10.418 0.6991 -1.7342 -0.7575 4080TIP3 H273750 8.714 10.146 10.512 0.0417 1.8445 0.7453 4081TIP3 OH273751 7.830 0.250 7.465 0.1283 -0.5576 0.4146 4081TIP3 H173752 7.749 0.273 7.511 -1.0602 -0.0680 -1.7952 4081TIP3 H273753 7.806 0.176 7.409 1.8869 -2.0395 1.4920 4082TIP3 OH273754 6.744 8.038 1.151 -0.5248 0.0925 -0.0786 4082TIP3 H173755 6.810 8.063 1.215 -0.7891 0.5747 0.0115 4082TIP3 H273756 6.751 7.942 1.144 -2.2897 -0.3640 2.7128 4083TIP3 OH273757 8.032 0.803 10.141 0.4293 0.4138 0.4280 4083TIP3 H173758 8.024 0.712 10.114 -1.2539 1.1846 -2.1033 4083TIP3 H273759 7.942 0.830 10.160 0.7468 1.7818 0.1372 4084TIP3 OH273760 8.711 4.202 10.088 -0.3132 -0.4254 0.0945 4084TIP3 H173761 8.646 4.137 10.116 0.8157 -1.2396 0.9516 4084TIP3 H273762 8.790 4.150 10.071 0.6995 0.7390 1.0488 4085TIP3 OH273763 4.597 2.237 1.532 0.2265 0.5649 0.5942 4085TIP3 H173764 4.651 2.204 1.460 1.1146 0.7027 1.1753 4085TIP3 H273765 4.598 2.167 1.597 0.9328 1.1301 1.2197 4086TIP3 OH273766 2.090 5.131 10.007 0.9300 -0.4106 0.6378 4086TIP3 H173767 2.060 5.139 9.917 0.1658 -0.6176 0.8745 4086TIP3 H273768 2.185 5.140 10.001 0.9273 -0.8765 -0.2391 4087TIP3 OH273769 11.279 7.847 0.966 -0.0689 0.2348 0.6158 4087TIP3 H173770 11.234 7.914 1.018 0.9080 0.1178 1.6494 4087TIP3 H273771 11.224 7.836 0.888 -1.8914 -0.0058 1.8804 4088TIP3 OH273772 12.125 2.489 0.686 0.1533 0.1357 0.0401 4088TIP3 H173773 0.030 2.482 0.748 1.4983 1.1122 -1.3375 4088TIP3 H273774 12.116 2.401 0.650 -0.7863 -0.4946 1.7109 4089TIP3 OH273775 6.321 11.696 9.105 0.4658 -0.2293 0.5031 4089TIP3 H173776 6.297 11.609 9.139 1.7196 -0.1512 1.6713 4089TIP3 H273777 6.335 11.749 9.183 -1.3855 1.3894 -0.1913 4090TIP3 OH273778 7.343 9.143 2.451 0.6527 0.6297 -0.5917 4090TIP3 H173779 7.300 9.223 2.423 2.8802 2.6342 1.2873 4090TIP3 H273780 7.374 9.102 2.370 -1.0985 1.2563 -1.6334 4091TIP3 OH273781 2.656 2.609 3.230 0.0071 -0.0426 -0.6144 4091TIP3 H173782 2.631 2.614 3.138 -2.7650 2.5065 0.1107 4091TIP3 H273783 2.610 2.682 3.271 2.6681 0.1066 2.4995 4092TIP3 OH273784 9.554 7.406 1.332 -0.4247 -0.1037 -0.2277 4092TIP3 H173785 9.488 7.394 1.401 -1.0823 1.4958 -0.5360 4092TIP3 H273786 9.567 7.318 1.296 -2.7547 -0.3974 -0.4889 4093TIP3 OH273787 7.814 4.126 1.553 0.5934 0.2344 0.2975 4093TIP3 H173788 7.778 4.145 1.640 0.1009 -0.0636 0.1632 4093TIP3 H273789 7.755 4.172 1.493 0.4579 -0.2252 0.0793 4094TIP3 OH273790 7.104 11.477 10.663 0.2377 -0.5477 0.1227 4094TIP3 H173791 7.039 11.432 10.609 -0.5666 1.1851 -0.4496 4094TIP3 H273792 7.059 11.493 10.746 0.8005 -1.4675 0.6274 4095TIP3 OH273793 3.615 3.499 2.189 -0.4440 -0.1939 0.4897 4095TIP3 H173794 3.543 3.532 2.135 -0.3580 0.2769 0.6530 4095TIP3 H273795 3.589 3.517 2.279 -0.3984 -0.5925 0.5844 4096TIP3 OH273796 5.447 7.661 1.233 0.3023 -0.3880 -0.7510 4096TIP3 H173797 5.490 7.596 1.288 0.0955 -1.4420 -1.7971 4096TIP3 H273798 5.357 7.629 1.223 -0.2251 0.8271 -0.1057 4097TIP3 OH273799 1.620 10.844 2.723 -0.3331 -0.0892 0.0164 4097TIP3 H173800 1.647 10.844 2.815 -2.1888 -1.1824 0.6224 4097TIP3 H273801 1.673 10.913 2.682 1.1048 -0.1198 1.7108 4098TIP3 OH273802 6.379 2.740 2.879 0.4705 0.5906 -0.4437 4098TIP3 H173803 6.442 2.749 2.950 -2.1415 0.3936 2.0766 4098TIP3 H273804 6.403 2.658 2.835 1.1768 -0.1529 1.2681 4099TIP3 OH273805 12.160 1.855 8.637 0.5222 0.0813 -0.4019 4099TIP3 H173806 12.075 1.897 8.632 1.0421 1.2817 0.3348 4099TIP3 H273807 0.055 1.928 8.638 1.4610 -0.7040 0.7259 4100TIP3 OH273808 9.255 7.662 8.941 0.0649 0.2742 0.0243 4100TIP3 H173809 9.241 7.749 8.903 0.4910 0.3636 0.0587 4100TIP3 H273810 9.339 7.669 8.986 -0.7158 0.3316 1.5058 4101TIP3 OH273811 4.840 2.086 8.166 -0.2142 -0.5451 -0.2562 4101TIP3 H173812 4.891 2.004 8.174 -3.3129 -2.4749 1.6014 4101TIP3 H273813 4.827 2.096 8.072 0.7124 -1.8614 -0.5605 4102TIP3 OH273814 1.948 2.370 0.773 0.1054 -0.4568 -0.2734 4102TIP3 H173815 2.039 2.340 0.763 0.5250 0.7143 -0.1098 4102TIP3 H273816 1.924 2.344 0.862 -0.1488 -1.8316 -0.7186 4103TIP3 OH273817 6.080 12.094 0.095 -0.1992 -0.1248 0.1806 4103TIP3 H173818 6.052 12.063 0.182 -1.7645 -0.9637 -0.5712 4103TIP3 H273819 6.126 12.019 0.058 0.4079 0.2099 0.2624 4104TIP3 OH273820 0.046 5.141 9.935 0.0387 0.6060 -0.7894 4104TIP3 H173821 0.055 5.089 10.014 -2.2212 1.3921 0.0653 4104TIP3 H273822 12.135 5.107 9.892 0.9396 0.5168 -2.4754 4105TIP3 OH273823 12.150 6.396 1.002 0.0623 0.3206 -0.2984 4105TIP3 H173824 0.036 6.395 1.082 1.5611 0.0970 -1.2732 4105TIP3 H273825 12.060 6.401 1.034 0.6822 1.7427 1.3882 4106TIP3 OH273826 11.239 7.246 8.217 0.0950 0.1397 0.3100 4106TIP3 H173827 11.230 7.177 8.283 0.3375 1.8778 2.2630 4106TIP3 H273828 11.204 7.324 8.259 -1.3665 1.0167 -2.2778 4107TIP3 OH273829 8.676 4.430 3.038 0.1375 -0.0466 0.2832 4107TIP3 H173830 8.763 4.457 3.068 0.7284 -1.7334 0.1730 4107TIP3 H273831 8.648 4.363 3.101 -0.4573 -0.5535 -0.5040 4108TIP3 OH273832 5.355 2.169 0.260 -0.0823 -0.4969 -0.4295 4108TIP3 H173833 5.439 2.209 0.241 -0.2162 1.4022 2.3506 4108TIP3 H273834 5.374 2.104 0.327 -0.7666 -0.1274 0.1452 4109TIP3 OH273835 3.651 11.949 8.653 0.2919 -0.5511 0.6027 4109TIP3 H173836 3.566 11.905 8.645 0.7237 -1.3736 0.4381 4109TIP3 H273837 3.715 11.880 8.634 1.0206 -0.1182 1.4253 4110TIP3 OH273838 6.364 9.296 10.522 0.3059 0.1910 -0.0055 4110TIP3 H173839 6.302 9.286 10.450 -0.3552 0.1901 0.5580 4110TIP3 H273840 6.322 9.253 10.596 1.1474 -0.1296 0.2902 4111TIP3 OH273841 3.807 6.088 2.153 0.2215 0.5384 0.0801 4111TIP3 H173842 3.855 6.169 2.170 1.2080 0.3787 -1.6834 4111TIP3 H273843 3.843 6.025 2.215 1.5547 0.7117 -0.4823 4112TIP3 OH273844 8.124 6.218 10.348 0.2358 0.6503 0.4771 4112TIP3 H173845 8.133 6.180 10.260 -0.9420 -1.6840 1.2962 4112TIP3 H273846 8.029 6.228 10.359 0.3917 1.1300 1.4212 4113TIP3 OH273847 5.114 4.996 8.694 -0.2274 0.2632 0.2011 4113TIP3 H173848 5.153 4.954 8.770 0.1872 2.2850 1.1605 4113TIP3 H273849 5.063 5.068 8.729 -0.2274 1.1032 -1.4267 4114TIP3 OH273850 2.236 9.704 2.953 -0.0734 0.3720 -0.2701 4114TIP3 H173851 2.146 9.688 2.982 0.1311 -0.0208 0.1486 4114TIP3 H273852 2.290 9.681 3.028 0.6885 -3.2824 -1.7490 4115TIP3 OH273853 7.524 3.595 9.644 0.5983 -0.0836 0.0430 4115TIP3 H173854 7.449 3.650 9.666 0.3515 -0.9873 1.5859 4115TIP3 H273855 7.587 3.611 9.714 -0.0677 -2.7910 1.3843 4116TIP3 OH273856 5.851 7.618 8.488 0.0681 -0.3023 -0.2325 4116TIP3 H173857 5.933 7.657 8.519 -0.6839 -0.6279 2.3960 4116TIP3 H273858 5.782 7.672 8.527 -1.0136 -0.5417 -1.7055 4117TIP3 OH273859 8.598 10.931 10.963 -0.0050 -0.0081 0.1478 4117TIP3 H173860 8.525 10.873 10.942 0.2414 0.2778 -1.6142 4117TIP3 H273861 8.610 10.921 11.057 -1.3201 -1.2164 0.2165 4118TIP3 OH273862 10.871 6.007 1.105 0.3945 1.0526 0.1986 4118TIP3 H173863 10.845 5.916 1.091 -2.1039 1.8303 -0.6335 4118TIP3 H273864 10.892 6.011 1.199 1.1402 -0.4731 0.1339 4119TIP3 OH273865 2.859 6.475 9.371 -0.9942 -0.4439 -0.8353 4119TIP3 H173866 2.816 6.536 9.432 -0.4327 0.9043 -1.7267 4119TIP3 H273867 2.787 6.434 9.324 -1.3889 1.3252 -1.8770 4120TIP3 OH273868 8.533 5.131 10.002 0.4036 0.2707 0.1504 4120TIP3 H173869 8.525 5.159 9.911 -0.4342 1.4652 0.5609 4120TIP3 H273870 8.505 5.040 10.001 0.9741 0.0894 -0.8728 4121TIP3 OH273871 1.902 5.152 10.885 0.3429 0.2498 -0.0518 4121TIP3 H173872 1.817 5.164 10.843 0.5274 -0.4665 -0.6554 4121TIP3 H273873 1.882 5.125 10.974 -0.1174 -2.5209 -0.9213 4122TIP3 OH273874 0.350 8.008 9.182 0.5973 -0.0444 0.1381 4122TIP3 H173875 0.401 8.089 9.175 1.1513 -0.5367 -1.9627 4122TIP3 H273876 0.286 8.014 9.111 -1.8297 0.1807 2.2065 4123TIP3 OH273877 6.640 5.854 9.271 0.1972 -0.2051 0.4154 4123TIP3 H173878 6.735 5.849 9.280 0.2059 0.6692 0.9557 4123TIP3 H273879 6.619 5.796 9.198 1.0506 -1.0743 0.8481 4124TIP3 OH273880 1.174 8.466 0.784 0.4719 0.2698 0.0358 4124TIP3 H173881 1.217 8.464 0.699 -0.5947 1.3664 -0.5512 4124TIP3 H273882 1.145 8.556 0.795 0.7284 0.1988 1.6447 4125TIP3 OH273883 10.696 10.887 2.120 -0.3096 0.1036 0.4280 4125TIP3 H173884 10.615 10.853 2.081 0.1261 -0.6108 0.1063 4125TIP3 H273885 10.704 10.839 2.202 0.1610 -0.3783 0.1084 4126TIP3 OH273886 10.175 7.183 2.251 -0.6673 -0.1047 -0.0853 4126TIP3 H173887 10.260 7.213 2.283 -0.9777 -1.0539 1.7375 4126TIP3 H273888 10.178 7.088 2.260 -1.6864 -0.1933 -0.6151 4127TIP3 OH273889 0.504 0.126 7.991 -0.4611 -0.0127 0.5701 4127TIP3 H173890 0.410 0.128 8.004 -0.2865 0.2915 1.9344 4127TIP3 H273891 0.527 0.033 7.993 -0.8535 -0.1648 -0.9180 4128TIP3 OH273892 0.791 6.555 8.820 0.2949 -0.2174 -0.3558 4128TIP3 H173893 0.878 6.555 8.860 -0.6383 -0.5118 1.7954 4128TIP3 H273894 0.734 6.515 8.886 -1.6339 0.7652 -1.3476 4129TIP3 OH273895 10.582 2.011 3.089 0.0588 0.0719 0.1547 4129TIP3 H173896 10.576 2.074 3.161 -1.3830 0.8460 -0.6084 4129TIP3 H273897 10.624 2.060 3.018 -0.9037 0.1309 -0.3825 4130TIP3 OH273898 11.445 7.238 1.646 -0.0865 0.4925 0.3756 4130TIP3 H173899 11.413 7.157 1.686 0.8946 0.4757 1.1541 4130TIP3 H273900 11.379 7.260 1.580 -0.1832 -1.1328 -0.1067 4131TIP3 OH273901 0.353 8.125 1.691 -0.4789 -0.3240 0.5040 4131TIP3 H173902 0.400 8.043 1.706 0.2673 0.4344 2.6474 4131TIP3 H273903 0.382 8.183 1.761 -0.2932 2.1098 -1.4330 4132TIP3 OH273904 8.065 3.303 9.336 0.1479 -0.4808 0.6955 4132TIP3 H173905 7.997 3.325 9.273 1.8026 1.4002 -0.5308 4132TIP3 H273906 8.052 3.209 9.353 -0.4512 -1.0470 -2.3462 4133TIP3 OH273907 10.084 11.071 8.978 -0.3064 -0.4065 0.5289 4133TIP3 H173908 10.094 11.105 8.889 2.0502 -3.7246 -0.6769 4133TIP3 H273909 9.989 11.065 8.991 -0.7527 -1.0415 -2.3162 4134TIP3 OH273910 8.664 1.847 1.027 -0.3835 0.5601 0.0605 4134TIP3 H173911 8.634 1.788 0.958 0.3506 0.5945 -0.2952 4134TIP3 H273912 8.608 1.827 1.101 0.8982 -1.8030 0.5069 4135TIP3 OH273913 7.700 7.950 7.895 0.1199 -0.0847 -0.4033 4135TIP3 H173914 7.615 7.973 7.933 2.1788 2.4750 3.1305 4135TIP3 H273915 7.716 8.018 7.829 -0.5023 -0.6082 -1.1225 4136TIP3 OH273916 4.803 0.573 1.913 -0.5073 -0.2961 -0.3561 4136TIP3 H173917 4.781 0.491 1.869 0.8967 -0.5633 -0.6129 4136TIP3 H273918 4.876 0.550 1.971 -1.2983 0.3859 0.9724 4137TIP3 OH273919 10.908 2.998 9.302 0.4673 0.4499 -0.4111 4137TIP3 H173920 10.927 3.092 9.298 0.6764 0.4545 0.5437 4137TIP3 H273921 10.819 2.991 9.269 0.0442 1.1227 0.5385 4138TIP3 OH273922 6.839 6.813 9.654 0.2202 0.0596 -0.3020 4138TIP3 H173923 6.836 6.728 9.609 1.6299 -0.3331 0.2886 4138TIP3 H273924 6.834 6.791 9.747 -1.7374 0.8080 -0.1831 4139TIP3 OH273925 5.822 5.570 0.044 -0.0214 -0.6389 0.0175 4139TIP3 H173926 5.772 5.517 0.106 0.1391 0.6434 1.3276 4139TIP3 H273927 5.913 5.550 0.064 0.1225 1.5817 2.0064 4140TIP3 OH273928 9.218 1.241 2.483 -0.6835 0.0117 0.2576 4140TIP3 H173929 9.146 1.304 2.475 -1.0560 -0.5356 -0.9540 4140TIP3 H273930 9.182 1.159 2.450 0.5366 -0.2347 -0.5315 4141TIP3 OH273931 0.957 1.337 1.244 0.2392 -0.0918 -0.0376 4141TIP3 H173932 0.992 1.425 1.229 0.0896 -0.0808 -0.3292 4141TIP3 H273933 1.004 1.305 1.322 2.6072 -0.9956 -1.7297 4142TIP3 OH273934 8.740 4.192 2.780 1.0060 0.8234 -0.3188 4142TIP3 H173935 8.665 4.151 2.824 -0.2518 0.4361 -2.6954 4142TIP3 H273936 8.814 4.168 2.835 -0.4385 0.2594 1.5141 4143TIP3 OH273937 3.510 2.830 1.541 0.2387 -0.2148 1.0317 4143TIP3 H173938 3.568 2.801 1.612 1.2385 2.2838 1.3514 4143TIP3 H273939 3.566 2.835 1.465 0.0240 0.5428 0.9189 4144TIP3 OH273940 1.534 6.595 1.217 -0.4638 0.8200 -0.4708 4144TIP3 H173941 1.514 6.655 1.289 -0.8602 -0.1925 0.2877 4144TIP3 H273942 1.607 6.543 1.250 -0.6067 0.3966 -0.8244 4145TIP3 OH273943 0.604 7.860 8.548 -0.2379 0.3641 0.2798 4145TIP3 H173944 0.529 7.877 8.605 -2.4407 0.4478 -2.4121 4145TIP3 H273945 0.659 7.938 8.558 0.9427 -0.7463 4.1587 4146TIP3 OH273946 3.978 5.678 0.119 -0.4013 -0.3157 0.1265 4146TIP3 H173947 3.903 5.669 0.061 -0.1534 0.4873 -0.3255 4146TIP3 H273948 4.036 5.739 0.074 0.0879 -0.1857 0.9171 4147TIP3 OH273949 5.202 6.073 3.210 0.8607 0.4968 -0.1664 4147TIP3 H173950 5.119 6.059 3.166 1.5029 -0.0981 -1.2059 4147TIP3 H273951 5.206 6.005 3.278 0.7739 0.1314 -0.5260 4148TIP3 OH273952 4.042 10.944 0.419 -0.0215 -0.2518 -0.0813 4148TIP3 H173953 4.064 10.967 0.510 0.6519 -2.4303 0.3520 4148TIP3 H273954 4.126 10.917 0.381 -0.3754 0.2683 -1.2473 4149TIP3 OH273955 9.670 0.519 8.503 0.6386 0.2317 0.3113 4149TIP3 H173956 9.701 0.509 8.413 1.0164 0.5864 0.3945 4149TIP3 H273957 9.670 0.614 8.517 -0.8069 0.2577 0.2145 4150TIP3 OH273958 1.511 6.868 1.099 0.7705 0.2933 0.4832 4150TIP3 H173959 1.476 6.783 1.128 0.9464 -0.0979 -0.4298 4150TIP3 H273960 1.433 6.921 1.083 0.6001 -0.2293 -0.5057 4151TIP3 OH273961 2.885 10.025 1.386 -0.3038 -0.3708 0.2282 4151TIP3 H173962 2.891 10.055 1.296 1.0984 0.2049 0.4925 4151TIP3 H273963 2.861 10.103 1.436 0.5770 -0.3002 0.5573 4152TIP3 OH273964 8.093 4.121 9.422 0.1899 -0.3516 -0.2062 4152TIP3 H173965 8.158 4.065 9.464 0.6740 1.1465 1.1497 4152TIP3 H273966 8.012 4.071 9.425 0.6505 -1.0571 0.8005 4153TIP3 OH273967 10.857 1.878 10.963 -0.2571 0.4363 -0.1947 4153TIP3 H173968 10.849 1.788 10.994 -1.0768 1.4134 2.7743 4153TIP3 H273969 10.950 1.890 10.945 0.2835 -0.3232 1.8484 4154TIP3 OH273970 2.126 5.568 1.541 -0.1128 -0.0156 -0.3367 4154TIP3 H173971 2.170 5.492 1.503 0.7146 0.8303 -1.1328 4154TIP3 H273972 2.153 5.642 1.486 -0.1206 1.0152 0.9671 4155TIP3 OH273973 10.209 8.113 2.759 0.4826 -0.7162 -0.6367 4155TIP3 H173974 10.203 8.018 2.755 -2.7840 -0.8491 2.4079 4155TIP3 H273975 10.131 8.144 2.711 -0.9455 0.0698 1.9662 4156TIP3 OH273976 4.707 4.631 2.731 -0.0426 -0.5866 -0.4494 4156TIP3 H173977 4.735 4.669 2.815 0.1487 0.2496 -0.8704 4156TIP3 H273978 4.613 4.645 2.728 -0.4619 -2.8263 0.6870 4157TIP3 OH273979 10.396 1.795 3.303 -0.3140 0.2832 -0.0165 4157TIP3 H173980 10.310 1.760 3.324 -0.3533 -0.7727 -1.7059 4157TIP3 H273981 10.436 1.815 3.388 -1.4781 -1.0349 0.8815 4158TIP3 OH273982 2.077 9.388 0.958 0.4320 0.5358 0.2350 4158TIP3 H173983 2.017 9.462 0.965 0.8671 1.0286 -1.0220 4158TIP3 H273984 2.036 9.319 1.011 -0.3251 1.4382 0.8533 4159TIP3 OH273985 6.988 5.171 10.334 0.2209 0.3020 -0.1050 4159TIP3 H173986 6.927 5.109 10.373 0.4307 0.1439 -0.0300 4159TIP3 H273987 7.068 5.121 10.319 -0.3733 -0.0996 -2.2903 4160TIP3 OH273988 3.043 5.860 3.356 -0.1245 0.5726 0.4908 4160TIP3 H173989 3.003 5.895 3.276 -0.3673 0.3600 0.5178 4160TIP3 H273990 2.976 5.870 3.423 0.1409 0.9055 0.7085 4161TIP3 OH273991 0.885 4.020 7.024 -0.3584 0.0794 0.4481 4161TIP3 H173992 0.952 4.083 7.000 -1.2235 0.5330 -0.9012 4161TIP3 H273993 0.835 4.062 7.094 0.7182 -0.2569 1.4498 4162TIP3 OH273994 5.592 4.860 9.832 -0.2324 -0.0336 -0.4795 4162TIP3 H173995 5.560 4.899 9.913 0.7213 -1.6300 0.7245 4162TIP3 H273996 5.674 4.906 9.813 1.3881 -1.9002 1.4521 4163TIP3 OH273997 12.018 3.458 2.686 0.0735 -0.5520 0.6416 4163TIP3 H173998 12.022 3.367 2.717 -0.3754 -0.3727 1.2545 4163TIP3 H273999 11.935 3.491 2.721 0.6827 0.3899 1.2421 4164TIP3 OH274000 2.017 0.522 11.045 0.3595 0.3899 -0.0106 4164TIP3 H174001 1.968 0.454 10.998 0.0060 1.4767 -1.2579 4164TIP3 H274002 1.963 0.542 0.054 0.1816 -0.2933 0.0551 4165TIP3 OH274003 5.044 6.495 1.143 0.0534 -0.3407 0.3371 4165TIP3 H174004 5.009 6.558 1.206 -0.0088 0.9582 -0.9422 4165TIP3 H274005 4.968 6.444 1.114 0.0458 -0.7872 1.1111 4166TIP3 OH274006 4.509 9.164 9.605 0.2602 -0.9009 0.7062 4166TIP3 H174007 4.434 9.215 9.637 0.2010 -0.1067 -0.6122 4166TIP3 H274008 4.508 9.178 9.511 0.0902 -3.5907 0.2313 4167TIP3 OH274009 4.637 8.924 3.845 0.1521 -0.3411 -0.6348 4167TIP3 H174010 4.722 8.883 3.829 -0.2963 -1.5346 -0.0258 4167TIP3 H274011 4.657 8.997 3.904 1.0293 0.7237 -2.1427 4168TIP3 OH274012 9.923 4.815 10.510 0.5086 0.0893 0.1390 4168TIP3 H174013 9.991 4.772 10.458 0.7445 0.6540 -0.0272 4168TIP3 H274014 9.947 4.908 10.510 0.1823 0.1857 0.7528 4169TIP3 OH274015 8.792 6.986 2.084 -0.0417 -0.1721 -0.2139 4169TIP3 H174016 8.704 7.022 2.077 -0.0192 -0.0710 0.0231 4169TIP3 H274017 8.850 7.062 2.077 0.0825 -0.3767 -1.7706 4170TIP3 OH274018 9.128 1.713 7.124 -0.3175 0.2676 -0.4260 4170TIP3 H174019 9.155 1.776 7.190 -2.4869 -1.2303 2.0788 4170TIP3 H274020 9.199 1.649 7.122 -0.8872 -0.5306 1.7667 4171TIP3 OH274021 2.908 9.543 10.521 0.1225 0.0767 -0.0948 4171TIP3 H174022 2.945 9.630 10.539 0.2495 -0.0069 0.0456 4171TIP3 H274023 2.856 9.523 10.599 2.9617 -1.5378 1.5175 4172TIP3 OH274024 1.377 3.608 8.511 0.4532 -0.3067 -0.1449 4172TIP3 H174025 1.455 3.554 8.500 0.3613 -0.6854 0.9825 4172TIP3 H274026 1.412 3.697 8.523 0.5947 -0.0321 -2.2449 4173TIP3 OH274027 2.488 7.677 7.477 0.5268 0.1416 0.0793 4173TIP3 H174028 2.410 7.636 7.515 1.5074 -1.2442 0.6658 4173TIP3 H274029 2.487 7.649 7.386 -0.4444 1.3748 -0.3231 4174TIP3 OH274030 0.587 4.000 1.343 0.1777 -0.0826 0.2721 4174TIP3 H174031 0.512 4.056 1.323 1.7986 1.6061 -1.5333 4174TIP3 H274032 0.651 4.058 1.384 0.8758 -1.2690 0.9309 4175TIP3 OH274033 10.804 9.116 2.605 -0.2317 -0.9663 -0.5918 4175TIP3 H174034 10.818 9.113 2.700 -0.8277 0.3483 -0.4429 4175TIP3 H274035 10.893 9.122 2.569 -0.0106 -1.2362 -0.1078 4176TIP3 OH274036 0.742 2.568 7.936 -0.1505 0.7014 -0.5130 4176TIP3 H174037 0.705 2.481 7.952 -1.9369 0.9679 -2.7119 4176TIP3 H274038 0.703 2.623 8.005 -0.4552 0.1144 -0.2063 4177TIP3 OH274039 3.073 0.391 0.399 0.6093 0.3031 0.1780 4177TIP3 H174040 3.152 0.406 0.348 0.0608 0.5697 -0.6196 4177TIP3 H274041 3.004 0.436 0.349 -0.1517 -0.4565 0.5227 4178TIP3 OH274042 4.014 11.349 8.727 -0.3589 0.3363 0.2461 4178TIP3 H174043 4.054 11.321 8.645 -0.3400 -0.5225 0.5259 4178TIP3 H274044 4.062 11.428 8.751 -0.4664 0.6764 -0.6373 4179TIP3 OH274045 6.715 10.598 0.650 -0.1727 -0.6098 -0.1571 4179TIP3 H174046 6.794 10.626 0.604 0.1566 -0.1724 0.6588 4179TIP3 H274047 6.732 10.618 0.742 -0.9470 -1.1744 0.1230 4180TIP3 OH274048 9.318 4.987 8.724 0.0100 0.1500 0.5415 4180TIP3 H174049 9.257 5.027 8.786 -1.1165 -1.1043 0.2898 4180TIP3 H274050 9.403 5.025 8.747 -0.6836 1.1535 1.5880 4181TIP3 OH274051 6.114 6.527 1.374 0.4064 -0.4351 -0.4368 4181TIP3 H174052 6.121 6.606 1.427 -0.4069 -1.0937 0.6951 4181TIP3 H274053 6.165 6.546 1.296 0.3317 1.1483 -0.1242 4182TIP3 OH274054 7.923 2.860 0.985 0.4795 -0.6656 -0.8707 4182TIP3 H174055 7.891 2.794 0.923 0.4446 -0.1873 -1.3661 4182TIP3 H274056 7.879 2.941 0.959 2.4841 0.1561 -1.9402 4183TIP3 OH274057 10.339 10.614 2.469 -0.8149 0.1913 -0.1082 4183TIP3 H174058 10.247 10.611 2.496 -0.5668 -0.8242 0.6953 4183TIP3 H274059 10.348 10.540 2.408 0.0525 -1.4770 1.9009 4184TIP3 OH274060 5.764 5.702 9.102 -0.0625 -0.5906 -0.4101 4184TIP3 H174061 5.793 5.673 9.016 1.8501 0.7592 -0.2864 4184TIP3 H274062 5.767 5.798 9.097 -2.1981 -0.4171 0.4509 4185TIP3 OH274063 1.203 7.855 1.269 0.0783 0.3495 0.0604 4185TIP3 H174064 1.182 7.823 1.356 -1.2024 -2.1483 -1.0465 4185TIP3 H274065 1.260 7.930 1.283 1.0163 -0.7990 2.9916 4186TIP3 OH274066 10.604 1.357 8.774 -0.3197 0.1934 0.1670 4186TIP3 H174067 10.619 1.450 8.794 -0.1593 0.4597 -1.1472 4186TIP3 H274068 10.509 1.350 8.764 -0.2388 0.4990 -0.9841 4187TIP3 OH274069 11.231 2.544 2.791 0.2274 0.3037 -0.7551 4187TIP3 H174070 11.156 2.570 2.738 -0.6254 -2.0889 -0.8512 4187TIP3 H274071 11.271 2.627 2.818 -1.5835 1.6351 -1.8971 4188TIP3 OH274072 9.306 11.504 2.908 0.1341 -0.1599 -0.0994 4188TIP3 H174073 9.262 11.560 2.972 -1.0139 0.0894 -1.0589 4188TIP3 H274074 9.389 11.549 2.889 -0.9185 1.4646 -1.1223 4189TIP3 OH274075 4.891 8.672 8.488 0.6649 0.3782 0.5799 4189TIP3 H174076 4.811 8.674 8.540 -0.4609 0.0763 -1.0720 4189TIP3 H274077 4.949 8.612 8.536 0.1260 0.9758 2.0517 4190TIP3 OH274078 6.484 11.835 3.071 -0.0586 -0.1375 -0.3853 4190TIP3 H174079 6.455 11.745 3.086 -2.3110 0.6782 0.6085 4190TIP3 H274080 6.541 11.855 3.146 -0.5150 -0.3706 0.0311 4191TIP3 OH274081 4.807 5.710 8.764 -0.0505 -0.0997 -0.4623 4191TIP3 H174082 4.818 5.742 8.674 -0.2653 -0.2000 -0.5246 4191TIP3 H274083 4.875 5.755 8.814 0.1157 -0.0969 -0.6895 4192TIP3 OH274084 9.555 1.647 0.699 -0.2424 -0.1679 0.0079 4192TIP3 H174085 9.557 1.586 0.625 1.5373 0.6861 -0.6928 4192TIP3 H274086 9.619 1.714 0.677 -0.1398 0.4624 2.0343 4193TIP3 OH274087 2.792 8.101 1.441 0.6731 -0.6313 0.2584 4193TIP3 H174088 2.780 8.011 1.469 -0.2934 -1.2382 -1.9129 4193TIP3 H274089 2.852 8.139 1.506 0.2776 -2.5011 1.7983 4194TIP3 OH274090 2.756 10.517 9.101 0.3463 0.5591 -0.0843 4194TIP3 H174091 2.713 10.434 9.084 0.2366 0.4662 0.6155 4194TIP3 H274092 2.687 10.583 9.091 0.1397 0.4507 0.5911 4195TIP3 OH274093 6.876 9.896 0.085 0.0739 0.5533 -0.2171 4195TIP3 H174094 6.819 9.972 0.096 -1.1426 -0.3022 -0.4567 4195TIP3 H274095 6.817 9.825 0.060 1.1980 -0.4513 -0.0964 4196TIP3 OH274096 6.196 6.941 2.309 0.3671 -0.3715 0.0131 4196TIP3 H174097 6.247 7.004 2.257 -0.2147 0.0387 -0.0766 4196TIP3 H274098 6.261 6.880 2.344 0.9604 0.3272 0.1661 4197TIP3 OH274099 4.276 9.284 1.433 0.1194 0.5398 0.0076 4197TIP3 H174100 4.226 9.202 1.436 2.5129 -1.2053 -2.5535 4197TIP3 H274101 4.246 9.327 1.352 1.1588 0.5176 -0.4062 4198TIP3 OH274102 2.330 6.932 2.897 0.5025 0.3981 0.0928 4198TIP3 H174103 2.318 6.851 2.947 0.8518 1.0374 1.2689 4198TIP3 H274104 2.416 6.924 2.857 0.2715 -0.0690 -0.3227 4199TIP3 OH274105 6.961 2.480 3.686 -0.2188 0.1952 0.2468 4199TIP3 H174106 7.046 2.519 3.703 0.5897 -1.9155 1.4065 4199TIP3 H274107 6.903 2.555 3.669 1.2613 1.8733 2.0798 4200TIP3 OH274108 10.058 7.504 8.477 0.0935 -0.2198 0.2072 4200TIP3 H174109 10.055 7.599 8.481 1.5643 -0.0317 -1.7656 4200TIP3 H274110 10.133 7.484 8.422 0.7294 -2.5940 1.7714 4201TIP3 OH274111 11.098 8.071 7.307 -0.1432 0.2959 -0.1807 4201TIP3 H174112 11.153 8.148 7.294 0.8073 -0.6016 -1.7829 4201TIP3 H274113 11.044 8.067 7.228 0.7422 -1.3816 -0.7508 4202TIP3 OH274114 7.874 0.142 0.078 -0.3754 0.0088 -0.4132 4202TIP3 H174115 7.793 0.194 0.070 0.3106 0.9988 -1.1598 4202TIP3 H274116 7.916 0.176 0.158 -0.5215 -0.2621 -0.2197 4203TIP3 OH274117 0.050 1.554 7.784 -0.0222 0.0106 0.6711 4203TIP3 H174118 0.080 1.506 7.707 0.4698 -0.6715 1.2783 4203TIP3 H274119 12.125 1.533 7.790 0.0425 -0.3223 0.5365 4204TIP3 OH274120 8.288 4.437 2.223 0.0238 0.1017 0.3711 4204TIP3 H174121 8.239 4.506 2.267 -2.1523 -0.6742 -0.6500 4204TIP3 H274122 8.229 4.361 2.224 1.2748 -0.9540 -0.7974 4205TIP3 OH274123 5.232 10.575 8.185 0.0221 0.1819 -0.0077 4205TIP3 H174124 5.263 10.519 8.114 0.5112 -1.3984 1.4099 4205TIP3 H274125 5.258 10.531 8.265 -2.4563 0.7560 1.2299 4206TIP3 OH274126 7.602 3.617 1.748 0.3803 0.6982 -0.1235 4206TIP3 H174127 7.614 3.556 1.821 0.4977 0.2874 -0.4764 4206TIP3 H274128 7.525 3.585 1.702 0.5748 0.6800 -0.4429 4207TIP3 OH274129 5.285 0.745 8.837 -0.5408 0.2454 0.0112 4207TIP3 H174130 5.280 0.786 8.924 0.1022 -0.5350 0.4349 4207TIP3 H274131 5.221 0.792 8.784 -2.3643 -0.5002 1.4236 4208TIP3 OH274132 0.699 9.858 10.217 0.7282 -0.0603 -0.7394 4208TIP3 H174133 0.776 9.910 10.236 0.9058 -0.3646 -0.6263 4208TIP3 H274134 0.733 9.772 10.191 0.4027 -0.8411 1.2317 4209TIP3 OH274135 6.812 9.818 10.404 0.0319 -0.7565 0.6388 4209TIP3 H174136 6.866 9.858 10.336 0.7956 -3.3614 -0.4230 4209TIP3 H274137 6.865 9.822 10.483 1.8852 -3.1904 -0.3614 4210TIP3 OH274138 11.101 6.012 7.112 -0.5417 -0.2014 0.2178 4210TIP3 H174139 11.010 6.038 7.103 0.2204 2.5420 -0.3348 4210TIP3 H274140 11.098 5.936 7.171 -3.1136 0.0192 0.4900 4211TIP3 OH274141 5.432 8.950 0.229 0.3931 -0.0064 -0.0652 4211TIP3 H174142 5.360 8.976 0.171 0.7443 1.1225 -0.0220 4211TIP3 H274143 5.412 8.859 0.252 -0.5022 -0.0235 -0.8220 4212TIP3 OH274144 5.836 0.645 1.824 0.6173 0.1708 -0.2754 4212TIP3 H174145 5.794 0.586 1.886 -0.4173 0.6984 -0.4541 4212TIP3 H274146 5.843 0.593 1.743 2.6528 -0.7749 0.4393 4213TIP3 OH274147 9.478 4.703 9.708 -0.6607 0.1452 1.2968 4213TIP3 H174148 9.412 4.634 9.709 -1.7455 0.7506 -3.3634 4213TIP3 H274149 9.561 4.656 9.700 -1.2026 -0.6917 0.2787 4214TIP3 OH274150 2.481 7.979 8.728 0.6735 -0.0842 -1.0473 4214TIP3 H174151 2.481 8.063 8.773 -0.8332 -0.1366 -0.9113 4214TIP3 H274152 2.422 7.990 8.654 1.5279 -0.6273 -1.8506 4215TIP3 OH274153 8.957 4.448 0.721 -0.1261 0.2689 -0.1917 4215TIP3 H174154 9.004 4.390 0.781 0.0294 0.9017 0.3073 4215TIP3 H274155 9.009 4.528 0.719 -0.3307 0.3918 -0.8914 4216TIP3 OH274156 3.529 0.752 1.207 0.3885 -0.2019 -0.1182 4216TIP3 H174157 3.496 0.715 1.125 0.8657 -0.2912 -0.2696 4216TIP3 H274158 3.528 0.679 1.269 0.3834 -0.2251 -0.1456 4217TIP3 OH274159 9.463 11.395 10.561 0.6750 -0.1251 0.1527 4217TIP3 H174160 9.464 11.419 10.653 0.3740 0.2131 0.0705 4217TIP3 H274161 9.527 11.324 10.554 0.6916 -0.1596 0.6214 4218TIP3 OH274162 0.629 8.092 10.641 -0.0957 -0.6528 0.0297 4218TIP3 H174163 0.590 8.005 10.639 0.4507 -0.9024 0.1137 4218TIP3 H274164 0.703 8.084 10.701 0.5249 -0.3772 -0.6803 4219TIP3 OH274165 6.527 11.907 2.428 -0.3107 0.2177 0.0323 4219TIP3 H174166 6.618 11.894 2.456 0.4183 0.0539 -2.2329 4219TIP3 H274167 6.487 11.956 2.500 1.5456 0.2464 1.1164 4220TIP3 OH274168 3.496 11.611 10.718 -0.5586 -0.2815 0.1825 4220TIP3 H174169 3.525 11.547 10.653 0.5839 -1.5011 1.8245 4220TIP3 H274170 3.401 11.617 10.704 -0.6064 -1.8755 -0.4284 4221TIP3 OH274171 6.370 2.352 3.387 -0.7849 0.5143 -0.0030 4221TIP3 H174172 6.328 2.354 3.302 0.2626 -0.5827 -0.5793 4221TIP3 H274173 6.411 2.439 3.396 -1.5167 0.8924 -0.2763 4222TIP3 OH274174 6.610 7.258 10.500 -0.2192 0.4196 0.0076 4222TIP3 H174175 6.656 7.335 10.466 -1.1205 0.4188 -1.2623 4222TIP3 H274176 6.594 7.204 10.423 -0.4759 -0.5779 0.7478 4223TIP3 OH274177 5.538 10.381 0.061 -0.2356 0.0304 -0.3919 4223TIP3 H174178 5.457 10.336 0.085 0.2225 -0.1462 0.8986 4223TIP3 H274179 5.603 10.311 0.052 -0.3489 0.1022 -2.0947 4224TIP3 OH274180 1.137 1.567 8.445 0.0133 0.1762 -0.1972 4224TIP3 H174181 1.095 1.590 8.362 -1.0701 -0.7604 0.0668 4224TIP3 H274182 1.144 1.650 8.492 -0.0417 0.5984 -0.9121 4225TIP3 OH274183 11.711 2.354 9.576 0.1569 -0.6829 0.4796 4225TIP3 H174184 11.675 2.411 9.508 1.3263 1.3247 1.4330 4225TIP3 H274185 11.678 2.391 9.658 1.7087 -0.7688 1.1769 4226TIP3 OH274186 10.611 7.690 7.735 -0.7887 -0.5636 -0.8599 4226TIP3 H174187 10.621 7.678 7.829 -1.7328 -0.3923 -0.7323 4226TIP3 H274188 10.677 7.632 7.696 -0.0435 -0.2547 -0.0964 4227TIP3 OH274189 8.235 2.486 10.723 0.2301 0.1007 -0.2362 4227TIP3 H174190 8.278 2.455 10.644 -1.2932 -1.8008 -0.4096 4227TIP3 H274191 8.293 2.460 10.794 0.2583 -0.7867 -0.5690 4228TIP3 OH274192 2.322 11.063 0.407 0.1826 -0.0038 -0.7043 4228TIP3 H174193 2.369 11.009 0.470 0.7619 0.9170 -0.3260 4228TIP3 H274194 2.359 11.036 0.322 0.3572 -0.3056 -0.5370 4229TIP3 OH274195 6.761 10.599 2.335 -0.3355 -0.2282 0.0230 4229TIP3 H174196 6.751 10.549 2.416 0.8871 0.8355 0.8758 4229TIP3 H274197 6.717 10.682 2.352 -0.0335 0.0218 -0.3832 4230TIP3 OH274198 8.405 9.079 0.139 -0.3222 0.0158 -0.4318 4230TIP3 H174199 8.427 9.071 0.046 1.3585 -0.4989 -0.0212 4230TIP3 H274200 8.449 9.160 0.166 -1.9394 0.9040 -0.3684 4231TIP3 OH274201 1.003 4.781 6.724 -0.0680 0.3165 -0.5524 4231TIP3 H174202 1.072 4.738 6.775 0.5031 1.7127 -0.0850 4231TIP3 H274203 1.048 4.851 6.678 -1.3544 2.2060 0.8918 4232TIP3 OH274204 11.086 3.261 9.627 -0.5289 0.3274 -0.0388 4232TIP3 H174205 11.143 3.197 9.670 -0.6455 -1.5716 -2.4622 4232TIP3 H274206 11.008 3.265 9.683 -0.0056 -0.7236 0.8083 4233TIP3 OH274207 8.022 6.556 8.799 0.0527 0.4613 0.1092 4233TIP3 H174208 7.930 6.577 8.783 0.1086 0.4404 -0.2688 4233TIP3 H274209 8.063 6.639 8.823 -0.0142 0.5185 0.0236 4234TIP3 OH274210 4.676 10.711 8.583 -1.1199 0.2367 0.1356 4234TIP3 H174211 4.623 10.673 8.653 0.5651 0.5466 1.6620 4234TIP3 H274212 4.673 10.646 8.512 -1.2366 -1.0691 1.2915 4235TIP3 OH274213 4.683 3.309 9.444 -0.3989 -0.3060 -0.2267 4235TIP3 H174214 4.760 3.286 9.392 -1.2286 0.1549 -1.7092 4235TIP3 H274215 4.634 3.226 9.452 0.4803 -0.7229 1.1841 4236TIP3 OH274216 12.114 8.202 10.407 -0.3883 0.0007 -0.1633 4236TIP3 H174217 12.101 8.140 10.479 -0.6164 0.7123 0.4216 4236TIP3 H274218 12.039 8.187 10.349 -1.2647 0.7349 0.7329 4237TIP3 OH274219 6.871 1.004 11.058 0.3867 -0.0556 0.0453 4237TIP3 H174220 6.779 0.977 11.060 0.5046 -0.4875 2.2343 4237TIP3 H274221 6.874 1.075 10.994 -1.2058 -0.8721 -1.0044 4238TIP3 OH274222 9.454 0.944 8.408 0.4245 0.7624 -0.0458 4238TIP3 H174223 9.473 0.948 8.314 1.4976 0.5637 0.1569 4238TIP3 H274224 9.445 1.035 8.434 0.9629 0.8608 -0.1848 4239TIP3 OH274225 4.735 8.638 8.707 0.0559 0.5406 0.3958 4239TIP3 H174226 4.787 8.583 8.766 0.2338 0.6904 0.3808 4239TIP3 H274227 4.654 8.589 8.693 1.2855 -1.0483 -1.8205 4240TIP3 OH274228 10.330 8.436 1.245 0.1815 -0.7442 -0.2051 4240TIP3 H174229 10.415 8.418 1.286 1.7542 1.1686 -2.4148 4240TIP3 H274230 10.304 8.352 1.206 1.0540 -1.3424 0.4484 4241TIP3 OH274231 2.186 10.902 3.040 0.2960 0.5781 -0.0207 4241TIP3 H174232 2.243 10.972 3.072 -1.1053 1.3884 0.7774 4241TIP3 H274233 2.167 10.926 2.949 0.6773 0.6606 -0.0805 4242TIP3 OH274234 11.841 10.563 0.240 -0.5591 0.2628 -0.4171 4242TIP3 H174235 11.880 10.484 0.203 2.5830 1.0284 0.9715 4242TIP3 H274236 11.802 10.608 0.165 -0.0631 -1.2867 -1.6538 4243TIP3 OH274237 6.064 5.625 3.808 0.5373 0.0431 0.2382 4243TIP3 H174238 6.073 5.655 3.717 -0.1518 1.1803 0.5147 4243TIP3 H274239 6.138 5.566 3.822 0.3496 -0.5685 -1.2181 4244TIP3 OH274240 0.935 9.188 0.862 -0.5960 -0.4550 -0.4419 4244TIP3 H174241 0.955 9.120 0.797 1.5820 1.1365 -1.5560 4244TIP3 H274242 0.996 9.171 0.934 -1.9527 -1.2807 0.5643 4245TIP3 OH274243 5.840 8.472 9.487 -0.0030 -0.2203 0.0149 4245TIP3 H174244 5.749 8.454 9.509 0.0710 0.6046 1.0874 4245TIP3 H274245 5.847 8.567 9.487 0.9500 -0.2705 0.4124 4246TIP3 OH274246 5.233 6.915 3.131 -0.0614 0.2021 0.2435 4246TIP3 H174247 5.139 6.911 3.113 -0.0194 1.0806 -0.2210 4246TIP3 H274248 5.272 6.848 3.075 -0.4753 -0.7077 1.0092 4247TIP3 OH274249 8.517 5.774 9.985 -0.0292 0.4704 -0.0737 4247TIP3 H174250 8.478 5.687 9.973 1.4104 -0.2881 0.5585 4247TIP3 H274251 8.542 5.802 9.897 -0.7360 0.3857 -0.3130 4248TIP3 OH274252 11.040 9.456 8.592 -0.3348 -0.1898 -0.0826 4248TIP3 H174253 11.064 9.502 8.673 -2.8925 0.1924 0.5686 4248TIP3 H274254 11.033 9.526 8.526 2.1804 -0.5506 -0.8438 4249TIP3 OH274255 5.396 11.877 0.695 0.2450 -0.2052 -0.6962 4249TIP3 H174256 5.458 11.865 0.768 1.7278 -0.4896 -1.9343 4249TIP3 H274257 5.422 11.810 0.631 -3.7200 -2.8666 0.1637 4250TIP3 OH274258 8.358 8.362 2.284 -0.0894 0.1113 -0.1552 4250TIP3 H174259 8.302 8.431 2.319 -0.3140 -0.5749 0.8700 4250TIP3 H274260 8.298 8.302 2.240 -0.0986 -0.3234 0.4437 4251TIP3 OH274261 8.953 5.837 9.567 0.5625 -0.2200 0.0989 4251TIP3 H174262 9.003 5.802 9.494 0.3577 -0.9488 0.3061 4251TIP3 H274263 8.868 5.861 9.529 0.5091 -0.4559 0.0724 4252TIP3 OH274264 11.296 0.087 8.383 -0.0559 -0.0145 0.3367 4252TIP3 H174265 11.385 0.074 8.415 0.3716 -0.4873 -0.9743 4252TIP3 H274266 11.296 0.177 8.348 -0.4679 0.4345 1.4577 4253TIP3 OH274267 1.191 4.287 1.957 -0.0243 -0.4750 -0.3561 4253TIP3 H174268 1.203 4.362 2.014 2.0066 -1.5190 0.6736 4253TIP3 H274269 1.242 4.307 1.879 -2.3710 0.7152 -1.6986 4254TIP3 OH274270 10.401 2.347 3.891 0.1717 0.1159 0.6642 4254TIP3 H174271 10.473 2.327 3.950 -0.4903 -0.6135 1.2318 4254TIP3 H274272 10.372 2.435 3.917 0.9602 0.5000 0.3032 4255TIP3 OH274273 10.357 0.457 9.016 0.1617 -0.4930 0.0370 4255TIP3 H174274 10.423 0.527 9.011 0.6060 -0.8142 1.1096 4255TIP3 H274275 10.359 0.417 8.929 -1.6874 2.1868 -1.3591 4256TIP3 OH274276 9.026 3.217 7.988 -0.0342 -0.9875 0.0825 4256TIP3 H174277 9.069 3.286 7.937 -0.6447 -0.0171 0.8355 4256TIP3 H274278 9.075 3.138 7.967 1.6560 -0.0700 0.3171 4257TIP3 OH274279 0.772 11.534 3.057 0.1565 0.1205 -0.4115 4257TIP3 H174280 0.851 11.554 3.006 1.5520 -1.3409 1.0222 4257TIP3 H274281 0.750 11.444 3.034 0.9218 -0.6402 1.5445 4258TIP3 OH274282 11.699 8.554 0.628 -0.3820 0.4427 -0.1252 4258TIP3 H174283 11.653 8.625 0.584 0.1238 0.9959 0.2282 4258TIP3 H274284 11.691 8.480 0.568 -0.3189 0.9891 -0.8237 4259TIP3 OH274285 8.694 8.840 1.598 0.4456 0.3738 0.4931 4259TIP3 H174286 8.686 8.934 1.580 -2.4318 0.2353 0.6549 4259TIP3 H274287 8.748 8.836 1.677 0.6458 1.8889 0.4716 4260TIP3 OH274288 2.230 4.471 1.016 0.3334 0.3674 -0.5681 4260TIP3 H174289 2.237 4.387 0.972 -0.2571 -1.0090 1.7668 4260TIP3 H274290 2.186 4.451 1.099 2.0386 2.6007 1.0072 4261TIP3 OH274291 12.048 3.339 8.880 -0.6137 0.1075 0.4447 4261TIP3 H174292 11.961 3.349 8.842 -0.4506 1.7869 0.4345 4261TIP3 H274293 12.034 3.289 8.960 -1.3728 -0.8310 -0.2504 4262TIP3 OH274294 5.207 8.470 3.185 0.3624 0.5014 0.5921 4262TIP3 H174295 5.118 8.504 3.176 1.0708 2.4782 0.5947 4262TIP3 H274296 5.261 8.548 3.195 1.8750 -0.7158 2.6104 4263TIP3 OH274297 7.190 0.272 1.538 -0.2579 -0.0671 -0.5376 4263TIP3 H174298 7.258 0.337 1.520 -1.6394 1.0219 -2.1119 4263TIP3 H274299 7.157 0.247 1.452 -2.0218 -0.3830 0.1837 4264TIP3 OH274300 10.896 8.907 7.995 0.1393 -0.8669 -0.0840 4264TIP3 H174301 10.959 8.910 8.067 -0.1734 -2.6830 0.3230 4264TIP3 H274302 10.948 8.880 7.919 -0.0499 -2.0179 0.1748 4265TIP3 OH274303 5.376 0.083 1.891 -0.2763 -0.1009 0.2732 4265TIP3 H174304 5.387 0.020 1.962 1.6008 0.2476 0.3472 4265TIP3 H274305 5.359 0.030 1.813 1.8681 -0.8049 0.2197 4266TIP3 OH274306 4.107 9.029 8.527 -0.1259 0.9221 -0.2409 4266TIP3 H174307 4.126 8.991 8.613 -2.3798 0.7581 0.2452 4266TIP3 H274308 4.164 9.106 8.522 0.2537 0.7742 1.2764 4267TIP3 OH274309 9.070 8.262 0.102 -0.3937 -1.0268 0.2833 4267TIP3 H174310 9.154 8.295 0.135 -0.2099 -0.7611 -0.4233 4267TIP3 H274311 9.029 8.338 0.060 -1.0677 -1.1137 0.7712 4268TIP3 OH274312 9.768 2.416 10.959 -0.1902 -0.0617 -0.3250 4268TIP3 H174313 9.809 2.358 10.894 -0.2300 0.5547 -0.9118 4268TIP3 H274314 9.832 2.485 10.974 -0.8643 0.7290 -1.0084 4269TIP3 OH274315 0.606 3.265 7.728 -0.6228 0.3583 0.7044 4269TIP3 H174316 0.617 3.204 7.654 0.1008 1.2919 0.0203 4269TIP3 H274317 0.612 3.352 7.688 -1.1094 0.8856 1.7511 4270TIP3 OH274318 3.314 9.726 9.938 0.1178 -0.3187 -0.3347 4270TIP3 H174319 3.274 9.703 9.853 -1.7501 -0.6500 0.5736 4270TIP3 H274320 3.311 9.645 9.988 -1.7226 0.5654 1.1037 4271TIP3 OH274321 2.503 9.412 0.333 -0.2754 0.4854 0.2276 4271TIP3 H174322 2.480 9.344 0.270 -1.7360 0.6598 0.5187 4271TIP3 H274323 2.505 9.493 0.282 0.2437 0.3924 0.1004 4272TIP3 OH274324 10.987 4.759 2.735 0.1478 0.1137 -0.4193 4272TIP3 H174325 11.026 4.672 2.737 1.1088 0.4546 -2.1293 4272TIP3 H274326 11.034 4.805 2.665 0.8955 2.5834 1.5232 4273TIP3 OH274327 0.946 0.805 0.443 -0.1548 -0.3372 0.2238 4273TIP3 H174328 1.027 0.849 0.467 -0.6719 0.9822 -0.3757 4273TIP3 H274329 0.970 0.712 0.441 1.0277 -0.0920 1.2342 4274TIP3 OH274330 3.119 6.225 2.926 -0.4277 -0.6427 -0.0738 4274TIP3 H174331 3.141 6.133 2.915 1.0937 -0.4944 1.3736 4274TIP3 H274332 3.046 6.225 2.988 -0.7149 -0.8864 -0.4089 4275TIP3 OH274333 1.464 1.066 1.796 -0.1327 -0.0606 -0.4043 4275TIP3 H174334 1.392 1.125 1.820 -0.1457 -0.6248 1.0445 4275TIP3 H274335 1.526 1.075 1.868 0.2603 -1.1731 -0.5912 4276TIP3 OH274336 9.975 6.623 1.428 -0.1444 0.3390 -0.3968 4276TIP3 H174337 9.998 6.701 1.478 -0.0447 0.3770 -0.5021 4276TIP3 H274338 9.973 6.552 1.493 0.2078 0.3460 -0.3768 4277TIP3 OH274339 8.373 1.651 0.074 -0.4173 0.4643 0.5859 4277TIP3 H174340 8.337 1.566 0.049 0.7390 -0.1169 0.8063 4277TIP3 H274341 8.339 1.712 0.009 -0.9208 -0.2410 0.1741 4278TIP3 OH274342 6.423 10.570 1.683 -0.3941 -0.2451 -1.0562 4278TIP3 H174343 6.476 10.607 1.611 1.3716 0.4020 0.4856 4278TIP3 H274344 6.412 10.478 1.659 -0.3189 0.0745 -2.4162 4279TIP3 OH274345 0.241 6.124 2.248 -0.0336 0.1921 -0.3274 4279TIP3 H174346 0.239 6.214 2.281 -2.3226 0.1707 -0.2046 4279TIP3 H274347 0.187 6.126 2.169 -1.5094 -1.3141 0.5429 4280TIP3 OH274348 8.498 11.077 10.737 0.3181 0.2560 0.0578 4280TIP3 H174349 8.526 11.037 10.820 -0.3390 -1.1158 -0.3512 4280TIP3 H274350 8.403 11.064 10.736 0.3398 0.1229 -0.9689 4281TIP3 OH274351 4.519 10.168 2.475 -0.1952 -0.2151 -0.0254 4281TIP3 H174352 4.518 10.073 2.478 1.7722 -0.2984 -0.2910 4281TIP3 H274353 4.463 10.195 2.547 -0.9519 -1.5676 -0.0833 4282TIP3 OH274354 3.783 12.144 7.759 0.2523 0.4390 0.8299 4282TIP3 H174355 3.848 12.077 7.738 0.6071 0.9248 0.3545 4282TIP3 H274356 3.709 12.123 7.702 -0.4162 -0.7010 2.0669 4283TIP3 OH274357 0.547 10.223 7.869 -0.0036 -0.1235 -0.2515 4283TIP3 H174358 0.530 10.136 7.831 1.7712 -0.2177 -0.9195 4283TIP3 H274359 0.641 10.234 7.861 0.0321 1.1376 1.4701 4284TIP3 OH274360 0.212 3.407 2.190 0.0806 -0.1511 -0.1726 4284TIP3 H174361 0.161 3.326 2.197 -0.2184 0.1095 0.8865 4284TIP3 H274362 0.194 3.439 2.102 0.7340 -1.5743 -0.8667 4285TIP3 OH274363 11.516 8.939 9.709 -0.5586 0.3277 -0.2914 4285TIP3 H174364 11.427 8.932 9.744 -0.1851 1.2319 0.9118 4285TIP3 H274365 11.546 8.849 9.700 -0.8346 0.0544 1.3160 4286TIP3 OH274366 7.410 5.642 1.983 -0.1438 -0.1060 -0.8530 4286TIP3 H174367 7.388 5.571 2.043 0.2693 -0.9231 -1.6429 4286TIP3 H274368 7.468 5.699 2.034 -0.8075 -0.1000 -0.0802 4287TIP3 OH274369 11.582 3.206 3.158 -0.4851 -0.0100 -0.0576 4287TIP3 H174370 11.592 3.161 3.242 0.4750 1.5492 0.7005 4287TIP3 H274371 11.671 3.221 3.127 -0.7671 1.3928 -0.2537 4288TIP3 OH274372 7.150 8.881 0.080 0.0157 -0.0906 -0.1624 4288TIP3 H174373 7.153 8.821 0.155 -0.0279 1.5132 1.1864 4288TIP3 H274374 7.101 8.956 0.112 0.1879 0.7399 -1.7639 4289TIP3 OH274375 7.950 11.827 11.030 0.9550 -0.0745 0.2809 4289TIP3 H174376 8.038 11.810 10.998 0.8434 -0.3361 0.1097 4289TIP3 H274377 7.957 11.819 0.058 1.1018 -0.1662 0.2612 4290TIP3 OH274378 10.680 0.726 9.865 -0.3345 0.3062 0.5217 4290TIP3 H174379 10.630 0.704 9.944 1.8264 -3.2247 1.1384 4290TIP3 H274380 10.755 0.776 9.897 0.9276 -1.7404 0.9476 4291TIP3 OH274381 5.277 10.195 2.010 -0.0805 -0.1633 -0.5086 4291TIP3 H174382 5.329 10.274 1.997 2.2244 -1.7413 -1.5794 4291TIP3 H274383 5.282 10.149 1.926 -0.8697 -1.7452 0.2651 4292TIP3 OH274384 5.648 11.140 1.203 -0.2309 -0.3039 0.4196 4292TIP3 H174385 5.741 11.145 1.224 -0.6948 -0.3704 2.7700 4292TIP3 H274386 5.625 11.229 1.174 0.7941 -0.6224 -1.5232 4293TIP3 OH274387 5.708 12.133 8.793 0.3138 -0.2209 -0.2085 4293TIP3 H174388 5.690 0.014 8.713 1.2594 -0.6360 -0.6849 4293TIP3 H274389 5.764 0.023 8.844 0.2980 -0.2485 -0.1613 4294TIP3 OH274390 10.832 7.039 6.513 -0.5785 -0.4203 -0.5923 4294TIP3 H174391 10.867 6.950 6.524 -1.3205 -0.7428 -0.7763 4294TIP3 H274392 10.902 7.088 6.471 -1.4408 -1.8892 -4.0464 4295TIP3 OH274393 3.884 12.041 9.911 -0.1118 -0.3821 0.4643 4295TIP3 H174394 3.827 12.118 9.915 -1.7486 -1.5495 0.5160 4295TIP3 H274395 3.927 12.040 9.997 -1.3425 -0.4415 1.1052 4296TIP3 OH274396 10.923 0.096 8.150 -0.0712 -0.0968 0.4672 4296TIP3 H174397 10.972 0.154 8.208 -1.9613 1.3837 0.6536 4296TIP3 H274398 10.889 0.153 8.081 0.7232 -1.5480 -1.2199 4297TIP3 OH274399 1.530 6.175 1.246 0.1569 -0.5176 0.4890 4297TIP3 H174400 1.593 6.222 1.191 -1.3677 2.1865 0.8407 4297TIP3 H274401 1.476 6.125 1.185 0.2836 0.1747 -0.2084 4298TIP3 OH274402 10.488 7.217 2.066 0.2459 -0.2173 0.2506 4298TIP3 H174403 10.426 7.266 2.012 0.2424 -2.0773 -1.5536 4298TIP3 H274404 10.438 7.142 2.097 0.8003 -0.1818 1.2766 4299TIP3 OH274405 6.769 9.239 2.079 0.0249 0.3716 -0.4696 4299TIP3 H174406 6.805 9.284 2.155 -1.6019 0.9632 -0.0023 4299TIP3 H274407 6.845 9.212 2.028 1.1067 2.8879 -0.3268 4300TIP3 OH274408 10.450 6.501 9.772 0.2399 0.5095 0.2663 4300TIP3 H174409 10.491 6.576 9.727 0.8569 -0.4016 -0.7347 4300TIP3 H274410 10.372 6.538 9.813 0.0318 1.5365 -0.9732 4301TIP3 OH274411 1.139 7.800 1.565 0.3729 -0.2517 0.5815 4301TIP3 H174412 1.054 7.780 1.604 -0.8596 1.0583 -1.2493 4301TIP3 H274413 1.164 7.883 1.605 0.5232 -0.3623 0.7170 4302TIP3 OH274414 3.559 4.188 0.721 0.1302 0.4280 0.1116 4302TIP3 H174415 3.633 4.128 0.719 -1.3362 -1.6269 2.5882 4302TIP3 H274416 3.599 4.275 0.732 2.1675 -0.5812 1.1839 4303TIP3 OH274417 5.034 2.935 3.906 -0.2976 0.0070 0.5396 4303TIP3 H174418 5.036 2.993 3.982 0.6404 1.7465 -0.7358 4303TIP3 H274419 5.093 2.863 3.929 0.7134 0.9888 1.1186 4304TIP3 OH274420 5.621 7.441 8.661 -0.1500 0.3174 0.2981 4304TIP3 H174421 5.672 7.394 8.728 0.6124 1.4199 0.5070 4304TIP3 H274422 5.576 7.510 8.710 -1.1514 -0.0850 -0.0338 4305TIP3 OH274423 11.001 5.449 9.886 -0.1487 -0.1039 -0.1685 4305TIP3 H174424 10.979 5.391 9.959 -0.5564 -0.6780 -0.7318 4305TIP3 H274425 11.084 5.490 9.912 1.0726 -2.2369 -0.4892 4306TIP3 OH274426 7.628 1.857 2.161 -0.0269 -0.1322 -0.2983 4306TIP3 H174427 7.552 1.862 2.220 0.8244 2.6301 0.7073 4306TIP3 H274428 7.624 1.938 2.110 0.9494 -1.0653 -1.9234 4307TIP3 OH274429 4.811 9.847 2.873 0.9224 0.2915 -0.0786 4307TIP3 H174430 4.786 9.878 2.786 0.9793 -0.5018 -0.3809 4307TIP3 H274431 4.901 9.879 2.885 0.6805 0.9689 -0.0302 4308TIP3 OH274432 7.647 2.432 1.553 0.2925 -0.1045 -0.1739 4308TIP3 H174433 7.676 2.512 1.596 -0.3369 0.4858 -0.8110 4308TIP3 H274434 7.551 2.440 1.551 0.3135 -0.0118 -1.8436 4309TIP3 OH274435 5.535 4.890 1.382 0.3460 0.1120 -0.4533 4309TIP3 H174436 5.485 4.835 1.442 0.0246 1.6242 0.7235 4309TIP3 H274437 5.626 4.866 1.397 0.5603 2.2263 2.6866 4310TIP3 OH274438 7.109 5.571 7.236 0.4298 0.2074 -0.1596 4310TIP3 H174439 7.094 5.563 7.331 -2.2954 -0.1349 -0.5143 4310TIP3 H274440 7.139 5.484 7.209 -0.7287 -0.3266 0.1656 4311TIP3 OH274441 10.684 3.045 8.350 -0.6973 -0.4596 0.0508 4311TIP3 H174442 10.651 2.976 8.407 -2.8143 -0.5160 -1.1603 4311TIP3 H274443 10.702 3.001 8.267 -0.3795 0.1431 -0.2058 4312TIP3 OH274444 6.506 3.314 3.311 -0.2802 0.3692 -0.4578 4312TIP3 H174445 6.474 3.262 3.384 -1.9141 1.5137 -0.3036 4312TIP3 H274446 6.491 3.258 3.234 -2.6422 0.7840 -0.3747 4313TIP3 OH274447 4.468 1.767 3.208 -0.5468 -0.0591 0.0710 4313TIP3 H174448 4.552 1.810 3.219 0.3045 -1.8138 0.6298 4313TIP3 H274449 4.463 1.703 3.278 -1.9657 -0.5944 -0.4733 4314TIP3 OH274450 11.886 8.447 8.580 0.4322 0.3566 -0.4000 4314TIP3 H174451 11.898 8.375 8.642 0.7538 -0.1330 -1.0269 4314TIP3 H274452 11.966 8.500 8.589 0.5365 0.2147 -0.4905 4315TIP3 OH274453 6.949 8.918 9.497 0.5481 -0.2778 -0.0477 4315TIP3 H174454 7.030 8.968 9.507 -0.1338 1.0720 -0.8936 4315TIP3 H274455 6.975 8.827 9.507 1.6788 0.2499 2.7671 4316TIP3 OH274456 6.652 3.187 9.958 -0.7357 -0.4407 0.2511 4316TIP3 H174457 6.632 3.278 9.977 -0.9665 -0.7915 1.7820 4316TIP3 H274458 6.664 3.184 9.863 0.5628 1.4306 0.3065 4317TIP3 OH274459 2.879 8.111 2.342 0.1635 -1.1175 -0.2921 4317TIP3 H174460 2.962 8.157 2.360 -0.5914 0.1162 0.1694 4317TIP3 H274461 2.827 8.123 2.421 -0.3853 -2.0855 -0.4901 4318TIP3 OH274462 10.298 5.135 9.346 0.1143 -0.0694 0.4807 4318TIP3 H174463 10.355 5.190 9.400 0.2928 0.7845 -0.5229 4318TIP3 H274464 10.354 5.064 9.316 0.4411 0.3050 0.1841 4319TIP3 OH274465 9.437 4.264 8.218 -0.3057 0.2492 -0.6364 4319TIP3 H174466 9.412 4.356 8.228 0.4928 0.4948 -0.8250 4319TIP3 H274467 9.498 4.264 8.144 -0.1729 -0.4039 -0.5323 4320TIP3 OH274468 5.572 0.107 1.183 -0.0472 0.0613 0.2183 4320TIP3 H174469 5.654 0.123 1.135 -0.5501 0.8788 -0.3946 4320TIP3 H274470 5.597 0.046 1.252 0.6968 -1.2210 -1.1122 4321TIP3 OH274471 11.043 2.524 11.047 0.0569 0.2875 -0.4727 4321TIP3 H174472 11.112 2.501 10.985 1.0456 2.3812 -0.2347 4321TIP3 H274473 11.081 2.505 0.066 -1.7573 -3.8263 -0.3416 4322TIP3 OH274474 0.846 2.287 9.465 -0.0156 0.2248 -0.2150 4322TIP3 H174475 0.922 2.338 9.437 -1.7387 1.9193 -2.1254 4322TIP3 H274476 0.819 2.239 9.387 -1.9812 1.1307 -0.1479 4323TIP3 OH274477 8.320 4.016 3.139 -0.1219 0.3297 0.3868 4323TIP3 H174478 8.233 4.056 3.130 0.7116 2.1637 -0.0465 4323TIP3 H274479 8.345 4.035 3.230 0.1779 0.5553 0.2564 4324TIP3 OH274480 3.160 7.100 10.930 -0.3175 0.0939 0.1394 4324TIP3 H174481 3.202 7.113 11.015 3.8635 -0.0447 -1.6781 4324TIP3 H274482 3.107 7.178 10.918 -1.6464 -0.2058 3.0720 4325TIP3 OH274483 7.825 1.806 9.740 0.8173 -0.1072 0.2712 4325TIP3 H174484 7.870 1.874 9.791 0.9664 0.9166 -1.1298 4325TIP3 H274485 7.734 1.836 9.735 0.9762 0.2652 -0.7294 4326TIP3 OH274486 0.263 2.203 1.247 -0.0319 -0.5831 -0.1571 4326TIP3 H174487 0.224 2.195 1.160 -1.1294 2.5331 -0.0827 4326TIP3 H274488 0.221 2.280 1.285 1.6119 -0.8791 2.5156 4327TIP3 OH274489 3.506 10.694 0.502 0.5576 0.0696 0.1118 4327TIP3 H174490 3.587 10.742 0.487 0.0872 0.7773 -0.2157 4327TIP3 H274491 3.514 10.616 0.446 0.6462 0.5777 -0.6061 4328TIP3 OH274492 9.268 8.761 1.409 -0.5334 -0.1948 0.3099 4328TIP3 H174493 9.334 8.758 1.478 0.3019 1.2749 -0.3724 4328TIP3 H274494 9.219 8.842 1.426 -2.5668 -1.5295 1.1226 4329TIP3 OH274495 0.496 7.660 0.910 0.2517 -0.1095 -0.0931 4329TIP3 H174496 0.530 7.748 0.893 -1.3993 0.6452 0.2889 4329TIP3 H274497 0.436 7.671 0.984 -0.0928 -1.5385 -0.1221 4330TIP3 OH274498 0.988 11.276 9.228 -0.0063 -0.4301 0.1130 4330TIP3 H174499 1.062 11.280 9.167 0.9897 0.0030 1.3147 4330TIP3 H274500 0.921 11.329 9.186 2.2599 3.9708 1.3937 4331TIP3 OH274501 11.353 7.662 3.332 -0.4812 0.6075 -0.4500 4331TIP3 H174502 11.359 7.703 3.245 -2.0440 1.3832 -0.2344 4331TIP3 H274503 11.429 7.605 3.337 1.5053 2.9931 -1.0457 4332TIP3 OH274504 1.152 6.376 8.597 0.5112 -0.2626 0.2792 4332TIP3 H174505 1.111 6.357 8.513 0.6451 -0.6439 0.2993 4332TIP3 H274506 1.112 6.314 8.658 -0.2805 0.6372 0.7020 4333TIP3 OH274507 1.707 5.479 9.592 0.0153 -0.2625 -0.9857 4333TIP3 H174508 1.780 5.525 9.633 -0.2054 -0.3495 -0.4929 4333TIP3 H274509 1.706 5.511 9.502 0.2198 0.2690 -0.8000 4334TIP3 OH274510 9.657 3.632 3.004 -0.0949 -0.0569 -0.3118 4334TIP3 H174511 9.571 3.608 3.039 -0.7002 0.1563 -1.5999 4334TIP3 H274512 9.717 3.568 3.043 -0.9394 -0.6380 0.0726 4335TIP3 OH274513 9.062 7.185 10.537 0.4345 0.0839 0.0073 4335TIP3 H174514 9.063 7.272 10.497 -0.9067 0.8066 1.4506 4335TIP3 H274515 8.971 7.171 10.563 0.6642 -1.6832 -0.0209 4336TIP3 OH274516 8.734 4.931 10.483 0.4684 0.1842 0.3905 4336TIP3 H174517 8.700 4.973 10.404 2.7815 -0.2808 -0.9344 4336TIP3 H274518 8.724 4.838 10.468 -0.6390 0.1130 1.4291 4337TIP3 OH274519 11.199 7.414 1.097 0.2458 0.1014 0.6322 4337TIP3 H174520 11.152 7.366 1.165 -0.3895 -0.5905 -0.2685 4337TIP3 H274521 11.206 7.503 1.131 -1.5411 0.1783 0.8975 4338TIP3 OH274522 1.760 0.664 7.573 0.0561 -0.2745 0.2734 4338TIP3 H174523 1.803 0.690 7.491 -1.6484 0.7176 -0.3378 4338TIP3 H274524 1.798 0.723 7.639 -0.3718 0.6264 -0.2647 4339TIP3 OH274525 6.027 10.875 10.187 -0.1210 -0.4398 -0.1991 4339TIP3 H174526 6.032 10.960 10.231 -0.4282 0.0392 -1.0622 4339TIP3 H274527 6.113 10.862 10.149 -0.7852 0.7447 -2.2890 4340TIP3 OH274528 7.869 2.790 7.612 -0.0178 0.0422 0.1101 4340TIP3 H174529 7.858 2.842 7.692 -0.2395 -1.4479 1.0922 4340TIP3 H274530 7.799 2.820 7.554 -0.3086 0.6321 0.7494 4341TIP3 OH274531 11.025 2.248 7.704 -0.0990 -0.6954 -0.1910 4341TIP3 H174532 11.077 2.300 7.643 -0.2313 -1.5106 -1.0078 4341TIP3 H274533 10.935 2.278 7.691 0.1530 1.1674 1.6660 4342TIP3 OH274534 3.282 7.273 4.191 0.8585 -0.6579 0.1773 4342TIP3 H174535 3.206 7.229 4.154 -1.0502 1.6725 1.0793 4342TIP3 H274536 3.278 7.362 4.157 3.0819 -0.3742 0.4691 4343TIP3 OH274537 1.109 1.572 1.175 -0.4643 -0.1611 0.2585 4343TIP3 H174538 1.191 1.552 1.221 -0.0623 -0.5420 -0.6011 4343TIP3 H274539 1.136 1.586 1.084 -0.7905 3.4233 0.5390 4344TIP3 OH274540 3.934 4.536 4.103 0.0381 -0.6339 0.2209 4344TIP3 H174541 3.868 4.542 4.034 0.8309 0.2329 -0.4959 4344TIP3 H274542 3.996 4.470 4.072 0.9486 0.4818 -0.4207 4345TIP3 OH274543 10.917 2.327 3.028 0.2650 -0.1459 -0.5351 4345TIP3 H174544 10.906 2.233 3.043 1.7525 -0.5473 -1.6493 4345TIP3 H274545 10.933 2.364 3.115 -1.4107 -0.7311 0.0538 4346TIP3 OH274546 9.413 7.427 2.718 -0.0387 -0.6900 0.4974 4346TIP3 H174547 9.489 7.403 2.771 0.4728 0.6132 0.3814 4346TIP3 H274548 9.438 7.403 2.628 0.8124 0.9732 0.2577 4347TIP3 OH274549 9.131 8.200 2.251 -0.2596 -0.3129 -0.0843 4347TIP3 H174550 9.081 8.119 2.245 -0.9781 0.1465 -0.5445 4347TIP3 H274551 9.082 8.262 2.197 1.8229 -0.3164 -2.1315 4348TIP3 OH274552 1.372 11.780 0.851 -0.7183 -0.2119 -0.2881 4348TIP3 H174553 1.314 11.814 0.783 -0.6171 1.3321 0.3479 4348TIP3 H274554 1.456 11.766 0.808 -1.0136 -0.5122 -0.7649 4349TIP3 OH274555 5.955 9.073 9.481 0.0324 -0.3559 -0.2542 4349TIP3 H174556 5.995 9.160 9.487 0.1436 -0.4926 1.5490 4349TIP3 H274557 6.013 9.016 9.532 -1.3564 -0.9651 0.7052 4350TIP3 OH274558 7.442 3.056 9.931 -0.1797 -0.6341 -0.1259 4350TIP3 H174559 7.358 3.036 9.890 -0.7778 0.1404 0.6895 4350TIP3 H274560 7.465 2.977 9.980 -1.2379 -0.2923 0.9603 4351TIP3 OH274561 4.035 12.100 9.681 -0.2004 -0.4040 0.1686 4351TIP3 H174562 3.991 0.002 9.633 1.5344 1.2770 0.8574 4351TIP3 H274563 3.970 12.070 9.745 -0.6692 1.4041 0.6115 4352TIP3 OH274564 4.714 3.167 3.656 -0.1660 -0.0165 -0.0493 4352TIP3 H174565 4.748 3.082 3.687 0.5302 0.3013 0.0800 4352TIP3 H274566 4.643 3.144 3.596 0.2136 -0.7083 -0.2494 4353TIP3 OH274567 4.074 9.137 1.151 0.2737 0.2586 0.5783 4353TIP3 H174568 4.129 9.214 1.137 -0.2017 0.6627 0.8953 4353TIP3 H274569 4.083 9.086 1.071 -1.6634 2.0554 -0.9009 4354TIP3 OH274570 7.856 9.313 10.151 -0.2190 -0.1600 0.2239 4354TIP3 H174571 7.870 9.382 10.085 -2.1644 -0.3015 -0.3873 4354TIP3 H274572 7.784 9.346 10.205 -0.0526 -0.9875 0.9626 4355TIP3 OH274573 8.977 9.725 10.967 -0.0136 0.1607 -0.2425 4355TIP3 H174574 9.012 9.813 10.976 0.7866 -0.2712 1.2331 4355TIP3 H274575 8.938 9.723 10.880 -1.1266 2.3392 0.1365 4356TIP3 OH274576 7.607 5.174 8.611 -1.0129 0.3886 0.9588 4356TIP3 H174577 7.671 5.130 8.555 -0.3558 1.5147 0.7808 4356TIP3 H274578 7.643 5.263 8.622 -0.3407 -0.1779 4.3504 4357TIP3 OH274579 6.488 4.001 7.537 0.1211 -0.2004 -0.4397 4357TIP3 H174580 6.523 4.007 7.626 -0.4005 -0.1166 -0.2328 4357TIP3 H274581 6.446 4.086 7.522 1.5595 0.3768 -1.3670 4358TIP3 OH274582 0.439 4.800 0.786 0.1314 -0.0374 -0.1241 4358TIP3 H174583 0.387 4.850 0.849 0.1360 1.7296 -1.4380 4358TIP3 H274584 0.374 4.765 0.725 0.2114 -0.8138 0.2323 4359TIP3 OH274585 10.054 1.348 2.185 0.2539 -0.4764 0.1007 4359TIP3 H174586 9.975 1.362 2.238 1.0279 0.6080 1.0252 4359TIP3 H274587 10.072 1.434 2.148 2.0686 -0.2111 1.4575 4360TIP3 OH274588 0.398 0.517 9.508 -0.3259 0.3136 -0.1354 4360TIP3 H174589 0.334 0.499 9.439 0.1519 -3.6241 0.1930 4360TIP3 H274590 0.352 0.496 9.590 0.7106 -0.5278 0.2563 4361TIP3 OH274591 3.849 5.517 9.481 0.1385 -0.6154 0.1073 4361TIP3 H174592 3.927 5.565 9.506 0.3761 0.6241 -2.6644 4361TIP3 H274593 3.875 5.425 9.485 1.8210 -0.2188 -0.8839 4362TIP3 OH274594 10.504 9.505 8.392 0.5928 -0.5881 0.3934 4362TIP3 H174595 10.493 9.410 8.388 0.3715 -0.5302 -0.7342 4362TIP3 H274596 10.590 9.521 8.353 0.3932 -0.2849 0.0681 4363TIP3 OH274597 2.583 3.999 0.967 0.0280 -0.3658 0.9398 4363TIP3 H174598 2.553 4.045 1.046 2.0436 -1.8503 2.7059 4363TIP3 H274599 2.548 3.910 0.977 0.1214 -0.5082 0.0365 4364TIP3 OH274600 9.142 4.645 3.497 0.2309 0.4198 -1.0399 4364TIP3 H174601 9.078 4.584 3.532 -0.0036 0.1064 -2.0027 4364TIP3 H274602 9.154 4.710 3.567 -0.1215 -0.2652 -0.3320 4365TIP3 OH274603 11.401 5.071 2.509 0.1978 -0.0210 -0.7009 4365TIP3 H174604 11.492 5.045 2.496 -0.0674 -1.6778 0.3995 4365TIP3 H274605 11.350 4.999 2.472 -0.6205 0.0751 0.1964 4366TIP3 OH274606 1.146 6.775 9.583 -0.5306 -0.1278 -0.4752 4366TIP3 H174607 1.185 6.690 9.604 1.8558 0.7148 -1.1057 4366TIP3 H274608 1.134 6.773 9.488 0.2400 0.4632 -0.6011 4367TIP3 OH274609 7.165 4.759 2.032 1.0492 0.0284 0.3643 4367TIP3 H174610 7.111 4.823 1.984 0.6423 0.8305 1.8197 4367TIP3 H274611 7.248 4.757 1.984 1.0265 1.5835 0.2080 4368TIP3 OH274612 3.810 6.894 10.673 0.1987 -0.4933 -0.3878 4368TIP3 H174613 3.889 6.948 10.677 -1.1803 1.6936 -1.1417 4368TIP3 H274614 3.748 6.938 10.731 -0.8049 -1.5939 -0.5932 4369TIP3 OH274615 4.686 5.297 10.070 0.2347 0.1557 -0.4513 4369TIP3 H174616 4.627 5.274 10.142 -1.2865 -0.7276 -1.9117 4369TIP3 H274617 4.733 5.216 10.051 -0.5896 -0.1025 -1.5025 4370TIP3 OH274618 0.678 3.854 10.803 -0.2123 0.5460 -0.3086 4370TIP3 H174619 0.708 3.830 10.890 -0.4259 1.3198 -0.0142 4370TIP3 H274620 0.709 3.783 10.746 1.3738 0.8568 0.1263 4371TIP3 OH274621 10.099 11.209 0.632 0.4506 0.6157 0.0472 4371TIP3 H174622 10.033 11.270 0.663 0.7545 0.7785 0.3780 4371TIP3 H274623 10.177 11.230 0.683 0.3877 -0.4486 0.6052 4372TIP3 OH274624 10.543 8.909 9.903 -0.1484 -0.1297 -0.1146 4372TIP3 H174625 10.455 8.886 9.873 -0.3994 1.6678 -0.8855 4372TIP3 H274626 10.537 9.002 9.926 0.6768 -0.7649 3.1847 4373TIP3 OH274627 0.049 9.272 2.068 -0.0662 0.0762 -0.6820 4373TIP3 H174628 12.137 9.303 2.112 -1.4248 -1.6735 -1.7724 4373TIP3 H274629 0.043 9.309 1.980 1.0885 1.0896 -0.3554 4374TIP3 OH274630 2.393 11.899 10.690 -0.3048 -0.6482 -0.5341 4374TIP3 H174631 2.389 11.946 10.607 -1.5964 0.5400 0.1609 4374TIP3 H274632 2.409 11.807 10.665 2.6412 0.1193 -1.9045 4375TIP3 OH274633 4.196 3.318 2.604 0.5897 0.0011 0.9749 4375TIP3 H174634 4.113 3.279 2.632 -0.1646 0.9241 0.0922 4375TIP3 H274635 4.259 3.288 2.670 0.0469 -2.5308 0.4665 4376TIP3 OH274636 2.290 9.438 8.691 0.0720 0.7066 0.1687 4376TIP3 H174637 2.227 9.372 8.665 0.0361 1.5827 -2.1668 4376TIP3 H274638 2.265 9.516 8.643 2.0362 1.5033 0.3428 4377TIP3 OH274639 7.512 8.495 1.518 -0.4474 -0.1849 0.1460 4377TIP3 H174640 7.574 8.425 1.496 0.5728 0.5420 0.6330 4377TIP3 H274641 7.440 8.450 1.563 0.1355 -0.9386 0.3496 4378TIP3 OH274642 2.690 10.537 9.430 0.2594 -0.0271 -0.3437 4378TIP3 H174643 2.701 10.478 9.356 -0.3318 -0.1334 -0.3495 4378TIP3 H274644 2.596 10.536 9.448 0.3086 0.5377 -0.0360 4379TIP3 OH274645 11.132 10.425 10.079 0.0742 0.4470 -0.3739 4379TIP3 H174646 11.072 10.430 10.004 0.8898 2.4928 -0.9440 4379TIP3 H274647 11.217 10.408 10.040 0.0393 -1.6966 0.3808 4380TIP3 OH274648 0.976 3.672 2.118 -0.2963 -0.1833 0.2771 4380TIP3 H174649 0.936 3.645 2.201 -1.1197 -2.2408 -0.7197 4380TIP3 H274650 0.942 3.610 2.054 1.8436 0.1259 -1.2693 4381TIP3 OH274651 3.923 8.211 1.914 -0.0090 -0.3097 -0.2817 4381TIP3 H174652 3.848 8.198 1.856 -0.4482 1.2771 -0.1140 4381TIP3 H274653 3.965 8.126 1.919 -1.4460 -1.0779 -0.8810 4382TIP3 OH274654 7.989 7.578 1.315 0.2331 -0.3306 0.8654 4382TIP3 H174655 8.068 7.608 1.272 -0.0255 1.2897 1.4626 4382TIP3 H274656 8.001 7.601 1.407 -0.7967 -0.3597 1.0184 4383TIP3 OH274657 7.996 1.948 9.855 0.0283 -0.2264 0.4012 4383TIP3 H174658 7.972 2.008 9.925 -0.5443 0.4266 -0.3409 4383TIP3 H274659 8.067 1.992 9.807 -0.5585 -0.0164 -0.2949 4384TIP3 OH274660 3.844 7.336 10.392 -0.0208 -0.2651 0.2368 4384TIP3 H174661 3.813 7.424 10.371 0.3940 -0.6186 -2.0620 4384TIP3 H274662 3.765 7.283 10.398 -0.1725 -0.0699 -0.0415 4385TIP3 OH274663 0.980 11.675 1.873 0.1698 1.0688 0.1965 4385TIP3 H174664 0.895 11.713 1.854 0.8734 3.5592 1.5775 4385TIP3 H274665 1.040 11.721 1.814 0.8062 0.7498 0.5857 4386TIP3 OH274666 4.482 1.293 3.745 -0.4049 0.6615 0.3573 4386TIP3 H174667 4.484 1.211 3.793 0.6524 0.6496 0.3137 4386TIP3 H274668 4.548 1.348 3.788 0.8026 0.5342 -1.2395 4387TIP3 OH274669 3.691 11.087 9.326 -0.4624 -0.2451 0.0910 4387TIP3 H174670 3.675 11.164 9.271 -1.1763 1.4569 2.5094 4387TIP3 H274671 3.669 11.012 9.270 1.0701 1.1778 -2.6524 4388TIP3 OH274672 10.900 1.572 2.497 -0.2719 0.0484 -0.0085 4388TIP3 H174673 10.842 1.598 2.425 -1.3990 -1.2721 0.3742 4388TIP3 H274674 10.951 1.499 2.462 2.7180 2.3777 -1.0041 4389TIP3 OH274675 3.852 9.332 0.419 0.9090 -0.4248 0.2568 4389TIP3 H174676 3.773 9.386 0.419 1.5093 0.5015 1.4905 4389TIP3 H274677 3.916 9.384 0.468 1.7657 -1.8924 0.7359 4390TIP3 OH274678 4.344 5.135 0.270 0.3440 -0.3753 -0.1399 4390TIP3 H174679 4.270 5.074 0.267 -0.0543 0.1406 -1.2509 4390TIP3 H274680 4.308 5.217 0.238 1.5906 -0.3154 -1.4529 4391TIP3 OH274681 2.312 8.370 0.686 0.5345 0.0896 0.6138 4391TIP3 H174682 2.404 8.369 0.713 -0.0015 1.4609 2.7124 4391TIP3 H274683 2.296 8.460 0.658 0.4939 -0.7924 -2.5593 4392TIP3 OH274684 4.328 3.130 3.083 0.2808 0.0074 -0.3353 4392TIP3 H174685 4.290 3.146 3.169 -0.8196 0.1675 -0.8343 4392TIP3 H274686 4.323 3.214 3.038 2.1542 0.2854 -0.0804 4393TIP3 OH274687 7.290 7.777 1.697 -0.5283 -0.4908 0.3420 4393TIP3 H174688 7.299 7.868 1.724 1.0446 -0.5078 -0.0281 4393TIP3 H274689 7.376 7.753 1.665 -1.1022 -1.9127 -0.2182 4394TIP3 OH274690 6.270 11.921 10.549 0.2953 0.6323 -0.0749 4394TIP3 H174691 6.285 11.835 10.587 0.1492 1.2826 1.5585 4394TIP3 H274692 6.352 11.942 10.502 1.1473 0.4585 1.2760 4395TIP3 OH274693 0.036 9.837 9.375 0.3022 0.2756 0.2128 4395TIP3 H174694 12.118 9.880 9.376 0.6707 1.0446 -0.3309 4395TIP3 H274695 0.058 9.829 9.282 0.5705 -0.4401 0.3319 4396TIP3 OH274696 4.114 1.740 10.364 -0.1281 1.3239 -0.2290 4396TIP3 H174697 4.029 1.757 10.322 -1.1771 0.4870 1.4426 4396TIP3 H274698 4.111 1.647 10.386 1.6906 1.0353 -1.0801 4397TIP3 OH274699 0.539 11.034 8.795 0.3332 -0.3905 -0.4142 4397TIP3 H174700 0.469 11.097 8.776 1.5406 0.9033 -0.7655 4397TIP3 H274701 0.532 11.019 8.889 -0.2197 -0.0355 -0.3922 4398TIP3 OH274702 2.049 11.927 8.909 0.0896 -0.5454 -0.4381 4398TIP3 H174703 2.048 11.963 8.998 0.5322 0.1812 -0.7173 4398TIP3 H274704 1.992 11.850 8.914 -1.9573 0.9128 -0.1379 4399TIP3 OH274705 5.075 10.298 1.674 0.4116 0.3814 -0.0190 4399TIP3 H174706 5.071 10.317 1.768 -0.1488 1.9575 -0.3349 4399TIP3 H274707 5.008 10.231 1.660 -0.5261 1.1905 0.4887 4400TIP3 OH274708 9.602 2.479 1.147 0.2280 0.3491 -0.0649 4400TIP3 H174709 9.548 2.415 1.100 2.7218 -1.1046 -1.2090 4400TIP3 H274710 9.586 2.562 1.102 -2.7519 0.5373 1.1667 4401TIP3 OH274711 10.042 2.498 8.759 0.0055 -0.4182 0.3489 4401TIP3 H174712 10.074 2.463 8.842 0.9513 -0.2172 0.0786 4401TIP3 H274713 9.967 2.443 8.737 -0.6479 -0.0880 1.6319 4402TIP3 OH274714 3.322 5.685 10.526 -0.3578 -0.3939 0.0283 4402TIP3 H174715 3.376 5.617 10.566 0.0112 0.9207 1.8971 4402TIP3 H274716 3.360 5.767 10.557 -2.4024 0.6169 0.0150 4403TIP3 OH274717 4.427 6.741 10.490 -0.1078 -0.2863 0.3978 4403TIP3 H174718 4.394 6.679 10.425 -1.3195 -1.1674 1.7722 4403TIP3 H274719 4.488 6.797 10.442 -1.0707 -0.7874 -1.5032 4404TIP3 OH274720 5.198 0.204 9.266 -0.2763 0.1395 0.1773 4404TIP3 H174721 5.210 0.127 9.211 0.7116 0.6797 -0.3781 4404TIP3 H274722 5.168 0.272 9.206 -2.2320 -0.0566 0.8398 4405TIP3 OH274723 8.786 0.584 11.058 0.6392 -0.4602 -0.1494 4405TIP3 H174724 8.697 0.552 0.006 0.3003 -0.8119 -2.5120 4405TIP3 H274725 8.843 0.510 0.012 0.1463 -1.1897 -1.2601 4406TIP3 OH274726 0.117 2.822 8.192 -0.1115 0.1107 -0.2647 4406TIP3 H174727 0.153 2.760 8.129 -2.0852 0.3024 -1.6390 4406TIP3 H274728 0.173 2.900 8.183 1.2167 -0.7521 0.1415 4407TIP3 OH274729 2.360 3.849 8.654 0.2988 0.5542 -0.5843 4407TIP3 H174730 2.285 3.812 8.607 -0.2240 -0.1042 0.7310 4407TIP3 H274731 2.400 3.774 8.698 2.2341 0.7549 -1.8840 4408TIP3 OH274732 8.321 0.050 1.672 -0.0741 0.0722 0.0413 4408TIP3 H174733 8.376 0.119 1.711 0.8362 -0.6846 0.1285 4408TIP3 H274734 8.342 12.140 1.723 -0.7884 -0.3627 -0.3335 4409TIP3 OH274735 9.667 7.936 8.111 -0.0528 -0.4831 0.6692 4409TIP3 H174736 9.701 7.848 8.096 -3.1490 -1.7924 0.6403 4409TIP3 H274737 9.585 7.939 8.061 0.0881 2.5427 0.4251 4410TIP3 OH274738 6.259 11.407 2.898 -0.3823 -0.1916 0.2787 4410TIP3 H174739 6.283 11.356 2.820 -1.4084 -0.2955 0.0101 4410TIP3 H274740 6.168 11.433 2.882 -1.3319 -1.9037 2.3047 4411TIP3 OH274741 7.400 2.761 0.492 0.3570 0.1418 0.5913 4411TIP3 H174742 7.489 2.731 0.509 0.9592 1.7584 0.4768 4411TIP3 H274743 7.375 2.718 0.410 1.0773 -0.2273 0.5583 4412TIP3 OH274744 9.954 3.981 8.529 -0.1460 0.0214 0.0029 4412TIP3 H174745 9.880 3.986 8.469 -0.5255 -0.2584 0.4384 4412TIP3 H274746 9.946 4.059 8.584 0.6186 0.6613 -0.7719 4413TIP3 OH274747 6.603 5.052 8.833 -0.3257 0.3073 0.4224 4413TIP3 H174748 6.626 5.006 8.752 -0.3120 1.6082 -0.3477 4413TIP3 H274749 6.624 5.144 8.815 -1.5878 0.8280 1.4290 4414TIP3 OH274750 1.165 11.239 7.728 -0.8328 0.1122 -0.0388 4414TIP3 H174751 1.094 11.177 7.744 0.7913 -1.9609 -0.4841 4414TIP3 H274752 1.128 11.324 7.752 -2.6420 -1.1854 2.1464 4415TIP3 OH274753 0.884 1.241 3.454 -0.1897 -0.2958 -0.4869 4415TIP3 H174754 0.799 1.200 3.466 0.2874 -0.8685 1.1591 4415TIP3 H274755 0.924 1.240 3.541 1.4094 0.1668 -1.1780 4416TIP3 OH274756 9.349 3.622 9.084 0.3090 -0.3608 0.0404 4416TIP3 H174757 9.387 3.576 9.159 0.3824 1.4740 1.1964 4416TIP3 H274758 9.255 3.611 9.094 0.3457 -0.6857 0.0238 4417TIP3 OH274759 10.214 8.517 0.898 -1.1517 0.1415 -0.6362 4417TIP3 H174760 10.272 8.452 0.859 -1.0264 0.5506 -1.1406 4417TIP3 H274761 10.266 8.598 0.900 -1.1725 0.1457 0.3273 4418TIP3 OH274762 1.175 7.414 9.299 -0.5866 -0.0356 0.1166 4418TIP3 H174763 1.268 7.412 9.321 -0.8809 -1.6847 1.3409 4418TIP3 H274764 1.143 7.326 9.318 -2.1182 0.0715 -1.6442 4419TIP3 OH274765 3.570 2.298 7.446 -0.8764 -0.3934 -0.2486 4419TIP3 H174766 3.622 2.261 7.518 1.0249 0.0937 -1.3284 4419TIP3 H274767 3.571 2.231 7.378 -1.5521 -0.3056 -0.3619 4420TIP3 OH274768 10.808 1.543 9.172 0.6611 0.3665 -0.3486 4420TIP3 H174769 10.854 1.481 9.228 2.0702 0.4556 -1.3672 4420TIP3 H274770 10.870 1.615 9.160 -0.0920 0.9209 -1.0209 4421TIP3 OH274771 8.037 10.880 0.283 -0.6800 0.4019 -0.1034 4421TIP3 H174772 8.070 10.791 0.284 0.5919 0.8582 -0.3673 4421TIP3 H274773 7.956 10.875 0.232 -0.5538 -0.5653 -0.2213 4422TIP3 OH274774 6.653 10.823 2.413 -0.5919 -0.1295 0.2184 4422TIP3 H174775 6.722 10.843 2.475 -1.2102 1.3604 0.4726 4422TIP3 H274776 6.574 10.812 2.467 -0.3984 -3.1185 0.0783 4423TIP3 OH274777 11.064 9.279 9.132 -0.3657 -0.0017 0.0145 4423TIP3 H174778 11.152 9.293 9.167 -0.5874 -0.6536 0.8534 4423TIP3 H274779 11.034 9.367 9.108 0.7901 0.1426 -1.0018 4424TIP3 OH274780 4.931 6.834 0.407 0.4022 -0.6825 0.4022 4424TIP3 H174781 4.940 6.800 0.318 1.4890 -0.3010 0.3498 4424TIP3 H274782 4.866 6.903 0.400 1.6857 0.4988 -0.4578 4425TIP3 OH274783 10.521 7.723 9.080 -0.3041 -0.3478 -0.2212 4425TIP3 H174784 10.575 7.666 9.026 0.5408 -0.1016 0.3396 4425TIP3 H274785 10.502 7.798 9.024 1.9976 0.7250 0.3068 4426TIP3 OH274786 0.569 2.875 2.426 0.5060 -0.1430 -0.1455 4426TIP3 H174787 0.641 2.927 2.463 1.2288 -1.8870 1.0622 4426TIP3 H274788 0.614 2.808 2.374 -0.2043 -1.3866 0.7993 4427TIP3 OH274789 0.062 6.344 9.725 0.6126 -0.3207 -0.3165 4427TIP3 H174790 0.130 6.387 9.777 1.5858 0.5182 -2.1618 4427TIP3 H274791 12.164 6.412 9.712 -0.1047 -0.8198 0.5866 4428TIP3 OH274792 0.479 10.094 1.386 0.4285 -0.1815 -0.8208 4428TIP3 H174793 0.500 10.001 1.382 -0.3976 -0.4795 0.9908 4428TIP3 H274794 0.384 10.098 1.376 -0.2611 -0.0632 3.6553 4429TIP3 OH274795 6.957 8.999 1.510 0.6815 -0.0262 0.1660 4429TIP3 H174796 6.913 9.077 1.544 -0.8972 -0.4917 -0.6592 4429TIP3 H274797 6.888 8.952 1.462 1.9216 -1.2286 -0.5215 4430TIP3 OH274798 0.934 3.877 9.790 0.1354 0.1644 -0.0236 4430TIP3 H174799 1.013 3.829 9.816 0.4858 1.2138 0.9144 4430TIP3 H274800 0.862 3.818 9.812 0.6491 -1.0306 -1.3762 4431TIP3 OH274801 1.593 2.843 8.828 -0.0870 0.8361 -0.0610 4431TIP3 H174802 1.518 2.899 8.808 -0.3497 0.5558 0.1357 4431TIP3 H274803 1.600 2.783 8.754 -3.4099 -2.7696 2.1873 4432TIP3 OH274804 0.512 9.595 9.446 -0.4603 -0.2105 0.6131 4432TIP3 H174805 0.605 9.611 9.426 -0.6515 -0.1085 -0.2512 4432TIP3 H274806 0.478 9.554 9.367 -2.1708 3.6470 -0.9197 4433TIP3 OH274807 0.128 7.270 8.487 -0.0536 0.0734 0.3254 4433TIP3 H174808 0.190 7.325 8.441 1.5816 -1.2249 0.8804 4433TIP3 H274809 0.169 7.252 8.572 -1.6194 -0.0455 1.1016 4434TIP3 OH274810 8.076 7.391 8.805 -0.0137 0.4422 -0.0109 4434TIP3 H174811 8.079 7.409 8.711 1.2706 -1.8295 -0.4833 4434TIP3 H274812 8.003 7.331 8.816 -0.2988 0.8708 0.4885 4435TIP3 OH274813 6.236 0.612 10.074 -0.3134 0.2640 -0.5094 4435TIP3 H174814 6.322 0.584 10.108 -0.7693 -0.8057 -0.2146 4435TIP3 H274815 6.243 0.599 9.980 0.2481 1.3011 -0.6261 4436TIP3 OH274816 10.754 6.194 1.904 -0.1019 0.4113 -0.7056 4436TIP3 H174817 10.811 6.180 1.980 -1.0190 1.2763 0.1802 4436TIP3 H274818 10.790 6.137 1.836 0.1731 -1.1281 0.6696 4437TIP3 OH274819 11.613 8.823 3.380 -0.2945 -0.1283 1.3040 4437TIP3 H174820 11.664 8.766 3.438 -0.6040 0.5563 2.2707 4437TIP3 H274821 11.569 8.884 3.439 1.5709 2.4313 0.2218 4438TIP3 OH274822 3.710 1.066 3.103 -0.1416 -0.1950 0.2728 4438TIP3 H174823 3.783 1.126 3.087 0.5509 -0.5679 1.8602 4438TIP3 H274824 3.691 1.076 3.196 -0.8897 -1.4702 0.2746 4439TIP3 OH274825 1.131 0.055 7.398 0.5648 0.3545 -0.8606 4439TIP3 H174826 1.160 12.136 7.369 -0.6129 -0.1877 -0.4897 4439TIP3 H274827 1.036 0.053 7.387 0.6638 2.2710 -2.5820 4440TIP3 OH274828 0.818 9.131 7.575 -0.4997 -0.3552 0.0514 4440TIP3 H174829 0.870 9.132 7.495 1.1269 -0.3917 1.0506 4440TIP3 H274830 0.828 9.041 7.608 1.7022 0.5176 2.0067 4441TIP3 OH274831 11.947 10.978 3.213 -0.7019 0.1000 -0.1247 4441TIP3 H174832 11.882 11.017 3.271 0.4179 -0.2599 1.4295 4441TIP3 H274833 12.004 10.927 3.271 -0.3421 -1.4187 -1.7073 4442TIP3 OH274834 8.022 4.353 1.398 -0.1616 -0.1841 -0.0753 4442TIP3 H174835 7.968 4.328 1.323 -0.0496 -0.5980 -0.0153 4442TIP3 H274836 8.111 4.330 1.373 -0.0304 0.3300 -0.0987 4443TIP3 OH274837 6.490 2.407 0.490 -0.2011 0.6010 -0.2092 4443TIP3 H174838 6.585 2.412 0.496 -0.2238 -0.0496 1.1734 4443TIP3 H274839 6.460 2.498 0.497 0.2559 0.6584 1.3163 4444TIP3 OH274840 0.725 1.226 11.005 0.3165 -0.0682 0.2078 4444TIP3 H174841 0.699 1.308 11.047 -0.5736 0.1990 -0.8185 4444TIP3 H274842 0.682 1.158 11.057 0.2107 0.1760 0.4443 4445TIP3 OH274843 9.391 5.652 7.907 0.0778 0.0894 0.5590 4445TIP3 H174844 9.427 5.730 7.949 -0.9744 0.9171 -0.0409 4445TIP3 H274845 9.453 5.633 7.836 1.3884 -0.8012 1.8945 4446TIP3 OH274846 8.799 3.345 7.535 -0.2476 -0.3848 -0.2093 4446TIP3 H174847 8.799 3.375 7.626 -1.0101 -0.7748 -0.0689 4446TIP3 H274848 8.742 3.407 7.489 -0.1246 -0.3777 -0.3520 4447TIP3 OH274849 3.054 0.231 8.208 -0.5276 -0.1814 -0.0597 4447TIP3 H174850 2.965 0.224 8.175 -0.5689 -3.1935 0.4599 4447TIP3 H274851 3.109 0.199 8.136 0.0284 0.3744 0.1071 4448TIP3 OH274852 0.913 11.019 3.289 0.0182 0.2002 0.3981 4448TIP3 H174853 0.969 11.035 3.365 -1.2028 1.4526 1.0733 4448TIP3 H274854 0.948 11.078 3.221 -0.9299 1.5658 1.0660 4449TIP3 OH274855 5.273 3.103 1.408 -0.4253 -0.1009 0.6201 4449TIP3 H174856 5.312 3.096 1.496 -0.2807 0.1024 0.5714 4449TIP3 H274857 5.199 3.162 1.420 -0.9130 -0.7320 0.7780 4450TIP3 OH274858 9.792 2.049 2.338 -0.9311 0.0509 -0.0034 4450TIP3 H174859 9.779 2.091 2.253 -3.0782 0.3171 0.3725 4450TIP3 H274860 9.703 2.023 2.365 -0.0949 -1.5059 1.4104 4451TIP3 OH274861 8.184 8.382 2.575 0.1515 -0.4390 -0.1648 4451TIP3 H174862 8.268 8.363 2.616 -0.2221 -1.3163 0.2199 4451TIP3 H274863 8.123 8.321 2.616 -0.3756 -0.8607 -1.5178 4452TIP3 OH274864 7.399 7.644 2.313 -0.9374 -0.2758 -0.0490 4452TIP3 H174865 7.344 7.628 2.237 2.3343 0.3057 -2.7794 4452TIP3 H274866 7.451 7.564 2.323 0.0943 0.4050 0.2442 4453TIP3 OH274867 4.281 8.954 3.305 0.3340 0.0439 -0.1023 4453TIP3 H174868 4.250 8.878 3.353 -0.3456 1.0179 1.0396 4453TIP3 H274869 4.316 8.918 3.223 0.0511 -1.4812 0.4213 4454TIP3 OH274870 3.234 1.854 1.313 -0.2081 0.3702 0.0525 4454TIP3 H174871 3.325 1.841 1.340 0.8752 0.9652 -2.9522 4454TIP3 H274872 3.199 1.917 1.377 1.3243 -0.1709 1.5028 4455TIP3 OH274873 1.847 10.808 3.621 -0.6328 0.2464 -0.6782 4455TIP3 H174874 1.778 10.816 3.556 0.6255 -0.3040 -2.1348 4455TIP3 H274875 1.927 10.795 3.571 0.9636 3.1273 0.8551 4456TIP3 OH274876 11.791 9.325 2.130 0.1664 0.1902 0.3742 4456TIP3 H174877 11.775 9.231 2.120 -1.8887 0.5365 -0.0371 4456TIP3 H274878 11.706 9.361 2.152 0.6894 2.1236 -0.5957 4457TIP3 OH274879 7.019 5.348 2.567 -0.1146 0.1242 -0.1926 4457TIP3 H174880 7.016 5.356 2.662 0.8018 0.7494 -0.1914 4457TIP3 H274881 7.060 5.430 2.538 -1.5586 0.5128 -1.2273 4458TIP3 OH274882 6.483 4.598 9.718 0.1174 0.4277 0.3377 4458TIP3 H174883 6.547 4.668 9.709 1.3809 -0.4404 2.0472 4458TIP3 H274884 6.535 4.518 9.724 -1.2740 -0.6870 -1.3880 4459TIP3 OH274885 2.548 3.536 0.524 -0.0084 0.3354 0.6225 4459TIP3 H174886 2.606 3.576 0.589 0.4352 -0.4811 0.7410 4459TIP3 H274887 2.461 3.540 0.563 0.1023 0.7244 0.8411 4460TIP3 OH274888 5.243 9.732 1.011 -0.0457 0.7337 -0.2663 4460TIP3 H174889 5.265 9.824 0.994 -2.4934 1.2855 -0.8053 4460TIP3 H274890 5.249 9.690 0.925 -0.8016 0.8435 -0.3798 4461TIP3 OH274891 12.046 12.051 2.848 0.2477 0.2502 0.1882 4461TIP3 H174892 12.108 11.985 2.814 1.6913 1.8011 -0.3260 4461TIP3 H274893 11.987 12.068 2.774 0.4131 0.1836 0.0398 4462TIP3 OH274894 11.535 1.020 2.367 0.4929 -0.1845 0.4443 4462TIP3 H174895 11.455 0.990 2.410 -0.6034 -0.7375 -1.8397 4462TIP3 H274896 11.543 1.112 2.393 -1.0133 -0.0716 0.5872 4463TIP3 OH274897 6.817 2.983 2.195 -0.1487 -0.1915 0.5202 4463TIP3 H174898 6.845 2.892 2.186 -0.6001 -0.2544 -0.3884 4463TIP3 H274899 6.721 2.978 2.191 -0.1574 0.3666 -0.0108 4464TIP3 OH274900 2.477 9.638 10.153 0.0199 -0.1338 -0.3716 4464TIP3 H174901 2.435 9.552 10.151 -0.6125 0.1662 -0.2449 4464TIP3 H274902 2.439 9.686 10.080 1.6996 -0.5484 -1.5796 4465TIP3 OH274903 7.894 7.065 0.276 0.1153 0.1971 -0.4853 4465TIP3 H174904 7.954 7.031 0.343 0.9785 0.0343 -1.3047 4465TIP3 H274905 7.926 7.153 0.258 -0.8444 0.6857 0.1545 4466TIP3 OH274906 10.457 11.853 1.925 0.2073 0.0502 -0.0505 4466TIP3 H174907 10.528 11.829 1.865 0.0711 1.4360 -0.8156 4466TIP3 H274908 10.379 11.856 1.870 -0.1640 0.0378 0.4713 4467TIP3 OH274909 7.261 4.754 2.934 -0.6277 0.1801 -0.0667 4467TIP3 H174910 7.247 4.769 3.027 -1.7882 -0.0306 -0.1910 4467TIP3 H274911 7.342 4.704 2.930 -0.4927 0.3120 0.8201 4468TIP3 OH274912 3.152 9.987 7.393 -0.4826 0.3521 -0.6073 4468TIP3 H174913 3.072 9.962 7.347 -0.8130 -0.0142 0.1570 4468TIP3 H274914 3.169 10.077 7.365 0.8427 -0.7115 -3.6008 4469TIP3 OH274915 7.137 7.913 10.664 -0.6923 -0.6115 0.3288 4469TIP3 H174916 7.189 7.865 10.601 1.3196 0.8535 0.7887 4469TIP3 H274917 7.052 7.869 10.663 -0.2714 -1.5285 -2.2805 4470TIP3 OH274918 10.560 3.419 2.747 -0.1758 0.8418 -0.1691 4470TIP3 H174919 10.587 3.495 2.695 -0.5691 1.3491 0.3623 4470TIP3 H274920 10.581 3.344 2.691 3.1230 1.1224 0.5114 4471TIP3 OH274921 5.572 11.889 9.280 0.0922 0.5711 -0.6088 4471TIP3 H174922 5.532 11.811 9.240 0.3374 0.2270 -0.1856 4471TIP3 H274923 5.663 11.864 9.294 -0.0879 0.5255 0.5705 4472TIP3 OH274924 4.931 10.046 3.628 0.3193 0.1695 -0.3343 4472TIP3 H174925 5.026 10.045 3.623 0.4476 0.2066 1.4738 4472TIP3 H274926 4.903 10.069 3.540 1.9233 -1.1403 -1.2349 4473TIP3 OH274927 8.835 11.684 3.570 -0.4314 -0.0363 -0.2991 4473TIP3 H174928 8.901 11.718 3.509 -0.4173 -1.3073 -1.0049 4473TIP3 H274929 8.878 11.609 3.612 -1.4571 -0.9549 -0.8569 4474TIP3 OH274930 3.930 7.346 2.635 -0.0914 -0.4951 0.3533 4474TIP3 H174931 4.005 7.299 2.670 0.4633 0.4238 0.4258 4474TIP3 H274932 3.955 7.366 2.545 -1.4668 -2.7671 -0.6321 4475TIP3 OH274933 2.239 1.829 0.713 0.1543 0.4105 0.4135 4475TIP3 H174934 2.240 1.821 0.617 -0.4217 1.9254 0.2663 4475TIP3 H274935 2.283 1.911 0.731 -0.5750 0.6018 1.3965 4476TIP3 OH274936 1.665 4.178 0.599 -0.1869 -0.1998 -0.0131 4476TIP3 H174937 1.756 4.204 0.616 -1.1323 2.6441 1.4343 4476TIP3 H274938 1.625 4.174 0.686 -1.5772 -0.9050 -0.6550 4477TIP3 OH274939 10.986 5.972 6.724 -0.2365 0.2515 -0.3979 4477TIP3 H174940 11.028 5.908 6.666 -0.3451 -2.3121 2.1241 4477TIP3 H274941 10.900 5.987 6.685 -0.1053 -0.9585 -1.2120 4478TIP3 OH274942 7.345 7.371 10.842 -0.4894 0.0938 0.4687 4478TIP3 H174943 7.319 7.460 10.865 -1.7375 -0.2621 0.5041 4478TIP3 H274944 7.270 7.317 10.866 0.2458 -0.9722 0.4293 4479TIP3 OH274945 0.595 2.308 0.262 -0.0761 0.1536 0.3729 4479TIP3 H174946 0.654 2.384 0.264 0.6865 -0.3864 -0.4851 4479TIP3 H274947 0.653 2.235 0.241 -1.0182 -0.4495 -0.1416 4480TIP3 OH274948 0.595 1.619 1.366 -1.0501 -0.5600 0.1997 4480TIP3 H174949 0.568 1.580 1.283 1.3365 -1.7584 -0.0924 4480TIP3 H274950 0.610 1.711 1.345 -0.7751 -0.7852 -0.6180 4481TIP3 OH274951 1.138 2.283 1.022 -0.5892 -0.2618 0.0748 4481TIP3 H174952 1.189 2.218 0.973 -1.1339 -1.1205 0.6188 4481TIP3 H274953 1.056 2.290 0.973 0.3411 1.8078 -1.3332 4482TIP3 OH274954 3.651 2.889 1.897 0.2790 0.1810 0.2490 4482TIP3 H174955 3.692 2.970 1.928 0.5795 -0.2850 1.0840 4482TIP3 H274956 3.713 2.854 1.834 0.3216 0.4091 0.1611 4483TIP3 OH274957 7.101 3.796 10.177 0.1517 -0.1848 -0.6574 4483TIP3 H174958 7.184 3.776 10.219 0.3487 1.0109 -0.4264 4483TIP3 H274959 7.037 3.795 10.248 -0.2736 -2.2536 -1.0101 4484TIP3 OH274960 9.857 6.075 3.070 0.2826 0.1506 -0.1226 4484TIP3 H174961 9.868 6.122 2.988 2.5176 -1.0616 -0.5799 4484TIP3 H274962 9.873 5.983 3.048 0.5056 -0.2536 1.5757 4485TIP3 OH274963 11.839 10.715 3.369 0.1416 0.3228 0.2916 4485TIP3 H174964 11.789 10.734 3.448 0.4438 -0.9905 0.8278 4485TIP3 H274965 11.925 10.687 3.401 0.4056 0.1662 -0.5208 4486TIP3 OH274966 2.565 7.092 9.201 -0.3904 -0.2905 0.1527 4486TIP3 H174967 2.613 7.058 9.277 -0.0200 0.5610 0.3070 4486TIP3 H274968 2.476 7.103 9.232 -0.2890 -0.1606 0.3978 4487TIP3 OH274969 9.581 9.587 2.209 -0.0707 0.1493 -0.4043 4487TIP3 H174970 9.656 9.648 2.205 1.2706 -1.3796 0.3286 4487TIP3 H274971 9.513 9.636 2.255 1.5159 0.6090 1.6115 4488TIP3 OH274972 1.036 1.096 7.847 -0.8495 -0.0128 -0.0525 4488TIP3 H174973 1.074 1.167 7.796 -0.9508 -2.0529 -3.2220 4488TIP3 H274974 1.108 1.036 7.865 -1.0058 0.2083 1.4681 4489TIP3 OH274975 4.508 8.408 2.676 0.2753 0.6788 0.2664 4489TIP3 H174976 4.484 8.492 2.716 -0.8348 0.4420 0.1253 4489TIP3 H274977 4.489 8.420 2.583 -2.6648 -0.6168 0.5936 4490TIP3 OH274978 0.993 1.001 8.471 0.1010 0.0676 -0.7096 4490TIP3 H174979 0.911 1.021 8.516 0.2947 -1.2409 0.2746 4490TIP3 H274980 0.968 0.941 8.401 0.4408 -2.1537 0.9696 4491TIP3 OH274981 8.520 9.328 0.747 -0.3775 0.7160 -0.3332 4491TIP3 H174982 8.509 9.262 0.815 -1.1531 -0.5321 -1.6104 4491TIP3 H274983 8.601 9.303 0.702 1.4982 2.9185 1.5178 4492TIP3 OH274984 1.743 4.270 10.359 0.0774 0.4809 0.1848 4492TIP3 H174985 1.829 4.233 10.376 0.6619 0.4619 -2.4356 4492TIP3 H274986 1.740 4.350 10.410 0.9827 -0.3275 1.5592 4493TIP3 OH274987 5.577 1.460 9.141 -0.0141 -0.2587 -0.3838 4493TIP3 H174988 5.511 1.391 9.135 0.1741 -0.5978 1.1301 4493TIP3 H274989 5.601 1.464 9.234 0.9444 0.9449 -0.6424 4494TIP3 OH274990 1.844 6.885 3.200 -0.3411 0.2354 -0.1547 4494TIP3 H174991 1.832 6.856 3.109 0.3106 1.3844 -0.6354 4494TIP3 H274992 1.937 6.903 3.207 -0.7161 2.4330 -0.0100 4495TIP3 OH274993 8.469 4.466 1.358 0.1634 0.9688 -0.3868 4495TIP3 H174994 8.423 4.526 1.417 0.6896 0.3387 0.7145 4495TIP3 H274995 8.483 4.387 1.411 1.9438 0.9163 -0.8786 4496TIP3 OH274996 7.553 6.185 10.353 -0.5408 -0.0541 -0.4125 4496TIP3 H174997 7.576 6.273 10.325 0.6858 -0.5105 -0.8857 4496TIP3 H274998 7.474 6.197 10.407 -0.4269 1.3078 -0.5154 4497TIP3 OH274999 2.029 9.746 1.167 -0.0164 -0.3191 -0.3158 4497TIP3 H175000 1.991 9.660 1.150 0.2384 -0.4694 -0.1301 4497TIP3 H275001 2.111 9.727 1.212 -1.6958 0.0780 3.2806 4498TIP3 OH275002 3.556 0.873 0.326 -0.0219 0.3924 0.1288 4498TIP3 H175003 3.518 0.929 0.394 -0.7526 1.5139 -1.1521 4498TIP3 H275004 3.649 0.867 0.349 -0.6190 -1.3417 2.6034 4499TIP3 OH275005 9.295 11.334 9.948 -0.0139 -0.0414 -0.5156 4499TIP3 H175006 9.298 11.355 10.041 0.5251 -0.0977 -0.5186 4499TIP3 H275007 9.217 11.379 9.916 -1.2338 -1.4343 0.3173 4500TIP3 OH275008 2.030 9.423 8.011 -0.1874 -0.2598 -0.3872 4500TIP3 H175009 2.065 9.342 7.974 2.4068 0.1759 0.8418 4500TIP3 H275010 2.079 9.493 7.966 -0.7898 0.5044 0.1214 4501TIP3 OH275011 11.998 12.041 8.260 0.1716 -0.2938 0.2239 4501TIP3 H175012 11.961 12.068 8.176 0.3990 -1.0181 -0.1166 4501TIP3 H275013 12.087 12.013 8.240 0.0069 -1.1130 0.5910 4502TIP3 OH275014 7.090 5.822 2.860 0.2568 -0.1966 -0.4035 4502TIP3 H175015 7.077 5.907 2.818 -1.8678 -0.7474 -1.0096 4502TIP3 H275016 7.022 5.818 2.927 1.6532 -0.6083 1.0456 4503TIP3 OH275017 11.784 2.859 0.362 0.1449 0.1688 -0.2946 4503TIP3 H175018 11.764 2.899 0.446 -1.3384 2.4474 -1.5996 4503TIP3 H275019 11.879 2.866 0.354 0.3010 -0.0759 1.1544 4504TIP3 OH275020 11.410 0.870 8.096 0.2517 0.4328 0.2509 4504TIP3 H175021 11.503 0.847 8.088 0.2084 0.4222 -0.2546 4504TIP3 H275022 11.374 0.854 8.009 -0.7532 -1.8263 0.9930 4505TIP3 OH275023 10.902 8.972 2.182 -0.7798 -0.0574 0.3907 4505TIP3 H175024 10.847 9.050 2.175 -0.0951 0.4237 0.1716 4505TIP3 H275025 10.877 8.931 2.264 -1.5250 0.1015 0.2442 4506TIP3 OH275026 0.640 9.548 2.031 -0.7342 0.2282 0.1250 4506TIP3 H175027 0.707 9.611 2.003 -0.5979 -0.3534 -0.9191 4506TIP3 H275028 0.566 9.603 2.058 0.7383 0.9630 3.1060 4507TIP3 OH275029 1.955 0.991 8.678 0.0672 -0.2999 0.4815 4507TIP3 H175030 1.931 0.919 8.736 -1.3329 -0.8169 -0.6825 4507TIP3 H275031 1.871 1.030 8.652 0.4792 -1.1050 -2.4140 4508TIP3 OH275032 3.496 0.638 8.333 -0.1979 0.4165 0.4218 4508TIP3 H175033 3.482 0.572 8.265 1.7377 -0.1028 0.4628 4508TIP3 H275034 3.467 0.595 8.414 -0.2053 0.1093 0.2597 4509TIP3 OH275035 9.799 6.198 3.320 -0.3012 -0.4816 -0.1402 4509TIP3 H175036 9.736 6.264 3.292 0.5645 0.5071 0.1766 4509TIP3 H275037 9.803 6.136 3.247 -1.4216 -0.4044 -0.2753 4510TIP3 OH275038 6.561 6.090 10.606 -0.3460 -0.3278 -0.3799 4510TIP3 H175039 6.487 6.140 10.642 1.1940 -0.2596 3.0870 4510TIP3 H275040 6.528 6.000 10.601 -0.7789 -0.2721 0.9626 4511TIP3 OH275041 12.009 1.052 0.750 -0.0018 0.1382 -0.1154 4511TIP3 H175042 12.051 0.968 0.770 -0.2926 0.1138 0.4297 4511TIP3 H275043 12.020 1.064 0.656 1.2034 0.1174 0.0071 4512TIP3 OH275044 10.931 1.925 8.970 -0.1979 -0.2070 -0.5092 4512TIP3 H175045 10.867 1.949 8.904 -0.0073 -0.5407 -0.8207 4512TIP3 H275046 10.881 1.920 9.051 -0.2283 1.3075 -0.4124 4513TIP3 OH275047 0.413 4.269 8.110 0.1351 0.0230 -0.9258 4513TIP3 H175048 0.439 4.359 8.094 -0.7035 0.0515 -2.2053 4513TIP3 H275049 0.445 4.220 8.035 -1.6312 -0.2926 -1.5135 4514TIP3 OH275050 2.892 0.211 7.797 0.2275 0.2617 -0.6213 4514TIP3 H175051 2.939 0.281 7.753 0.2550 0.3077 -0.5173 4514TIP3 H275052 2.954 0.138 7.799 0.7666 0.7424 0.6990 4515TIP3 OH275053 11.918 6.313 9.845 -0.3190 -0.3327 0.0603 4515TIP3 H175054 11.866 6.386 9.811 -0.7780 -1.1363 -0.9917 4515TIP3 H275055 11.968 6.281 9.770 -0.5626 -1.4710 0.3667 4516TIP3 OH275056 7.669 11.011 8.835 0.2811 0.3869 -0.2277 4516TIP3 H175057 7.596 10.979 8.782 -0.4531 0.7660 0.5378 4516TIP3 H275058 7.695 11.093 8.792 1.1070 -0.3716 -1.2393 4517TIP3 OH275059 5.766 7.381 8.917 -0.5470 -0.3129 0.4863 4517TIP3 H175060 5.810 7.300 8.893 0.6241 -0.0910 1.7890 4517TIP3 H275061 5.806 7.407 9.000 -0.9633 1.5428 0.1577 4518TIP3 OH275062 5.318 10.036 1.779 -0.0404 0.4974 0.2080 4518TIP3 H175063 5.411 10.014 1.781 -0.1951 -0.8337 -2.6393 4518TIP3 H275064 5.309 10.096 1.705 -1.3520 1.3578 1.0146 4519TIP3 OH275065 8.825 6.868 9.148 -0.0863 0.0736 -0.0215 4519TIP3 H175066 8.754 6.835 9.093 1.0364 -0.7393 -1.0414 4519TIP3 H275067 8.783 6.930 9.207 -1.5859 -0.1615 -0.7974 4520TIP3 OH275068 6.904 5.588 0.396 0.4833 -0.2949 -0.1467 4520TIP3 H175069 6.994 5.617 0.383 0.4272 -0.7004 -1.6356 4520TIP3 H275070 6.858 5.614 0.316 0.0308 -2.8414 -0.8163 4521TIP3 OH275071 6.170 10.431 9.393 1.0041 0.0382 -0.9697 4521TIP3 H175072 6.114 10.443 9.470 3.2593 0.5401 0.6825 4521TIP3 H275073 6.150 10.506 9.337 -0.5188 -0.2170 -0.8181 4522TIP3 OH275074 10.085 5.299 1.092 0.0781 0.4104 0.1523 4522TIP3 H175075 9.992 5.284 1.110 0.0188 1.5877 0.9242 4522TIP3 H275076 10.103 5.385 1.130 0.7848 1.5402 -2.4921 4523TIP3 OH275077 7.153 2.366 2.868 0.1357 0.1073 0.0978 4523TIP3 H175078 7.076 2.401 2.913 0.0918 -0.8385 0.7717 4523TIP3 H275079 7.204 2.444 2.845 -0.9643 0.7393 -0.2753 4524TIP3 OH275080 6.560 0.205 10.061 -0.0112 0.2883 0.1267 4524TIP3 H175081 6.570 0.117 10.023 -0.9266 0.0325 0.4578 4524TIP3 H275082 6.466 0.221 10.061 0.2167 1.8501 -1.1750 4525TIP3 OH275083 2.859 1.844 2.748 0.2191 0.3344 -0.4771 4525TIP3 H175084 2.786 1.782 2.744 0.1717 0.3217 0.3712 4525TIP3 H275085 2.908 1.829 2.667 -0.6653 0.2807 -1.0125 4526TIP3 OH275086 9.813 1.940 9.439 0.4895 0.0981 -0.2750 4526TIP3 H175087 9.844 1.923 9.527 0.4170 -0.9242 -0.4373 4526TIP3 H275088 9.754 1.867 9.419 0.7957 0.1142 -1.3020 4527TIP3 OH275089 7.734 1.311 1.131 1.1391 0.0896 -0.1013 4527TIP3 H175090 7.694 1.363 1.061 -0.5734 -3.3307 -1.8977 4527TIP3 H275091 7.817 1.282 1.094 0.5357 -1.1679 -0.5333 4528TIP3 OH275092 10.778 9.172 9.762 -0.0103 -0.4397 0.3123 4528TIP3 H175093 10.698 9.184 9.814 0.2023 -0.8033 0.7278 4528TIP3 H275094 10.826 9.254 9.773 -0.2801 -0.2586 0.1415 4529TIP3 OH275095 9.290 1.193 7.772 0.3740 -0.1324 -0.9664 4529TIP3 H175096 9.264 1.107 7.736 2.1463 -0.9695 -0.3592 4529TIP3 H275097 9.211 1.225 7.816 0.0740 -2.1351 0.0668 4530TIP3 OH275098 0.170 8.398 1.889 -0.3005 -0.7012 -0.2724 4530TIP3 H175099 0.248 8.379 1.837 -0.3981 -0.7675 -0.3952 4530TIP3 H275100 0.187 8.484 1.927 -1.1099 0.3338 -2.1066 4531TIP3 OH275101 6.233 7.745 2.186 0.1133 -0.1206 -0.6398 4531TIP3 H175102 6.211 7.792 2.267 -3.1393 -0.7678 -1.0224 4531TIP3 H275103 6.271 7.662 2.216 -0.6709 -0.1734 0.2483 4532TIP3 OH275104 1.713 6.400 2.092 -0.2667 0.2553 -0.6202 4532TIP3 H175105 1.807 6.385 2.098 -0.1855 0.6601 -0.7932 4532TIP3 H275106 1.679 6.380 2.179 -0.0692 -0.2209 -0.6529 4533TIP3 OH275107 5.723 11.211 3.438 -0.3015 -0.3077 0.0542 4533TIP3 H175108 5.738 11.131 3.488 1.1382 -0.0090 0.1574 4533TIP3 H275109 5.690 11.273 3.503 0.8490 -0.1426 0.5041 4534TIP3 OH275110 11.521 11.660 1.298 0.0075 0.0221 -0.0026 4534TIP3 H175111 11.477 11.740 1.270 2.0328 1.6497 1.2062 4534TIP3 H275112 11.575 11.634 1.223 0.1877 0.4300 -0.0136 4535TIP3 OH275113 7.060 11.043 2.113 -0.4904 0.5654 0.1356 4535TIP3 H175114 7.079 10.955 2.147 -0.5483 0.1704 -0.8268 4535TIP3 H275115 7.093 11.102 2.181 -1.2108 -0.2033 1.1753 4536TIP3 OH275116 3.109 0.825 10.676 0.1873 0.1437 0.0085 4536TIP3 H175117 3.138 0.748 10.725 0.6547 -0.1838 -0.7663 4536TIP3 H275118 3.188 0.876 10.661 0.3113 -0.4602 -1.6027 4537TIP3 OH275119 9.889 7.454 9.810 -0.4369 0.0414 0.5082 4537TIP3 H175120 9.877 7.475 9.902 2.2559 -0.8211 1.1697 4537TIP3 H275121 9.870 7.360 9.803 0.1693 -0.0846 0.4093 4538TIP3 OH275122 10.698 10.909 3.675 -0.5609 -0.8955 -0.0604 4538TIP3 H175123 10.619 10.930 3.625 -0.5422 -1.3330 -0.2760 4538TIP3 H275124 10.739 10.994 3.691 -0.1188 -0.8096 -1.5081 4539TIP3 OH275125 8.187 7.663 1.121 -0.1088 -0.1439 -0.0424 4539TIP3 H175126 8.233 7.683 1.039 2.2012 -2.4591 0.5709 4539TIP3 H275127 8.244 7.699 1.189 -1.2509 0.4208 0.6405 4540TIP3 OH275128 9.630 1.670 7.613 -0.2163 -0.4952 -0.0702 4540TIP3 H175129 9.651 1.738 7.549 -1.1431 0.9183 1.0945 4540TIP3 H275130 9.537 1.683 7.633 -0.0007 -1.0722 1.3937 4541TIP3 OH275131 2.347 11.889 3.684 0.4446 0.2123 0.4873 4541TIP3 H175132 2.354 11.983 3.666 -1.4970 0.3534 0.3363 4541TIP3 H275133 2.404 11.875 3.759 0.5775 1.5524 0.6528 4542TIP3 OH275134 8.579 7.624 0.107 0.4751 -0.3059 -0.6935 4542TIP3 H175135 8.646 7.561 0.080 0.7191 -0.1162 -0.5349 4542TIP3 H275136 8.549 7.664 0.025 0.0667 -0.8782 -0.8289 4543TIP3 OH275137 8.210 1.045 9.851 0.3291 0.0824 -0.1698 4543TIP3 H175138 8.262 0.993 9.912 0.7447 0.3252 -0.3118 4543TIP3 H275139 8.122 1.048 9.890 0.8202 1.0562 0.9326 4544TIP3 OH275140 11.904 4.762 0.248 0.0066 -0.2251 -0.4846 4544TIP3 H175141 11.908 4.674 0.211 0.4228 -0.6373 0.5010 4544TIP3 H275142 11.993 4.796 0.240 0.1804 -0.4375 0.3682 4545TIP3 OH275143 11.560 2.599 8.543 0.4217 0.4609 -0.7188 4545TIP3 H175144 11.607 2.600 8.627 -2.2268 -0.1299 0.9090 4545TIP3 H275145 11.614 2.546 8.485 2.1499 0.5514 0.7429 4546TIP3 OH275146 3.526 9.432 9.677 -0.7440 -0.0967 0.1487 4546TIP3 H175147 3.612 9.402 9.646 -1.6859 -1.7103 -1.0535 4546TIP3 H275148 3.473 9.438 9.598 -1.6985 1.1390 0.8495 4547TIP3 OH275149 3.005 7.148 0.712 0.1894 -0.0507 -0.5234 4547TIP3 H175150 3.084 7.107 0.747 0.4761 -0.0161 -1.1150 4547TIP3 H275151 3.003 7.234 0.753 0.7069 0.1210 -0.8544 4548TIP3 OH275152 6.837 1.382 9.620 0.5659 0.4911 1.2434 4548TIP3 H175153 6.874 1.426 9.696 2.6463 1.5504 -0.2975 4548TIP3 H275154 6.891 1.411 9.546 1.1757 -3.5083 -0.1369 4549TIP3 OH275155 1.404 3.878 0.263 0.1585 -0.1358 -0.0980 4549TIP3 H175156 1.399 3.786 0.289 0.6153 0.0260 0.5907 4549TIP3 H275157 1.485 3.910 0.302 0.6235 0.2621 -1.3461 4550TIP3 OH275158 6.869 7.805 10.468 0.1442 -0.3188 0.2325 4550TIP3 H175159 6.907 7.892 10.457 -0.0223 -0.4899 -2.3964 4550TIP3 H275160 6.774 7.820 10.463 -0.0097 -0.4600 1.9336 4551TIP3 OH275161 1.249 0.066 3.182 0.1666 0.2256 0.5682 4551TIP3 H175162 1.300 0.124 3.238 0.2474 -0.1382 0.8780 4551TIP3 H275163 1.223 12.161 3.239 0.0846 -0.0525 0.1861 4552TIP3 OH275164 9.106 3.275 3.346 -0.4140 0.0512 -0.1057 4552TIP3 H175165 9.110 3.242 3.256 0.1745 -1.9907 0.6209 4552TIP3 H275166 9.014 3.297 3.360 -0.3864 1.2428 -1.4439 4553TIP3 OH275167 2.978 11.852 0.354 0.1154 -0.2881 0.1814 4553TIP3 H175168 2.942 11.766 0.374 -1.2643 0.0679 -0.6783 4553TIP3 H275169 3.031 11.839 0.275 -0.6023 -0.2319 -0.3119 4554TIP3 OH275170 0.282 5.498 0.000 -0.2799 0.5649 0.5357 4554TIP3 H175171 0.295 5.572 11.009 -0.2803 0.6398 0.6300 4554TIP3 H275172 0.198 5.460 11.041 0.2915 -0.1437 -0.3180 4555TIP3 OH275173 1.819 10.014 9.217 0.0649 0.2128 -0.1535 4555TIP3 H175174 1.883 10.072 9.259 0.1302 -0.0237 0.0758 4555TIP3 H275175 1.758 9.991 9.287 -0.0818 0.1718 -0.2939 4556TIP3 OH275176 3.264 1.639 0.376 0.4022 -0.4571 -0.4240 4556TIP3 H175177 3.196 1.604 0.318 0.0257 -0.0618 -0.2214 4556TIP3 H275178 3.276 1.729 0.348 0.8793 -0.5345 -0.4849 4557TIP3 OH275179 3.777 9.646 0.873 -0.1004 0.0860 0.1060 4557TIP3 H175180 3.779 9.739 0.851 0.2248 0.1567 0.4106 4557TIP3 H275181 3.685 9.628 0.892 -0.2232 0.2567 -0.3186 4558TIP3 OH275182 6.504 7.068 1.439 -0.2622 0.0154 0.2844 4558TIP3 H175183 6.457 7.026 1.367 -0.4321 0.8956 -0.1380 4558TIP3 H275184 6.491 7.010 1.514 -0.5624 -0.6268 -0.2549 4559TIP3 OH275185 4.702 7.896 9.059 0.6820 0.0405 -0.6052 4559TIP3 H175186 4.768 7.851 9.112 0.3968 -0.5018 -0.7017 4559TIP3 H275187 4.648 7.943 9.122 1.2027 0.5579 -0.5305 4560TIP3 OH275188 3.373 10.125 9.462 0.2176 0.1412 -0.3775 4560TIP3 H175189 3.460 10.151 9.494 -0.3098 0.3568 0.9380 4560TIP3 H275190 3.318 10.201 9.479 -0.8620 -0.9752 1.5188 4561TIP3 OH275191 11.867 8.828 9.892 -0.0584 -0.4704 -0.5796 4561TIP3 H175192 11.918 8.821 9.972 -0.5219 0.6881 -0.1656 4561TIP3 H275193 11.871 8.741 9.853 -0.8145 -1.4006 1.3028 4562TIP3 OH275194 10.349 7.224 10.374 0.2095 0.0444 -0.3159 4562TIP3 H175195 10.286 7.195 10.308 -0.4260 0.9788 -0.1363 4562TIP3 H275196 10.434 7.199 10.339 -0.2426 -1.1439 -0.6124 4563TIP3 OH275197 1.599 3.706 10.364 -0.2068 0.5416 -0.2260 4563TIP3 H175198 1.678 3.752 10.390 -0.0872 0.2108 0.0062 4563TIP3 H275199 1.531 3.774 10.362 -0.2256 0.5923 0.9586 4564TIP3 OH275200 5.426 2.543 9.625 0.3427 0.0956 -0.4738 4564TIP3 H175201 5.522 2.542 9.623 0.3729 1.5238 -0.2161 4564TIP3 H275202 5.403 2.461 9.669 1.5360 0.8643 1.7360 4565TIP3 OH275203 5.605 6.857 10.883 -0.4386 -0.5140 -0.5156 4565TIP3 H175204 5.558 6.932 10.847 0.0909 -0.2443 -0.6532 4565TIP3 H275205 5.616 6.798 10.808 -1.3512 -0.9969 -0.2889 4566TIP3 OH275206 3.254 10.102 10.614 0.2428 -0.3964 0.4666 4566TIP3 H175207 3.317 10.079 10.545 0.1449 -0.0421 0.2577 4566TIP3 H275208 3.251 10.025 10.670 1.0847 -0.3080 0.6447 4567TIP3 OH275209 5.778 12.110 2.139 0.4271 0.2281 0.7670 4567TIP3 H175210 5.842 12.096 2.069 -0.0617 1.3888 0.0481 4567TIP3 H275211 5.795 0.031 2.170 0.4191 -0.1584 1.9205 4568TIP3 OH275212 10.308 3.032 0.929 0.2519 -0.0907 0.1180 4568TIP3 H175213 10.378 3.026 0.864 -0.2177 -1.3729 -0.3181 4568TIP3 H275214 10.353 3.041 1.013 1.0439 -2.4741 0.0166 4569TIP3 OH275215 6.688 1.466 0.700 -0.2504 -0.5657 0.2138 4569TIP3 H175216 6.614 1.514 0.737 0.0371 -0.5922 0.8443 4569TIP3 H275217 6.712 1.514 0.621 -0.2570 0.0702 0.5912 4570TIP3 OH275218 12.132 9.976 1.950 0.1210 -0.0029 0.3185 4570TIP3 H175219 12.057 10.019 1.907 0.1011 -1.5049 -1.2415 4570TIP3 H275220 0.037 10.036 1.936 -0.1196 0.0167 -0.9615 4571TIP3 OH275221 7.562 6.708 7.950 -0.4428 -0.0958 0.3062 4571TIP3 H175222 7.657 6.693 7.953 -0.0136 2.2196 0.6594 4571TIP3 H275223 7.528 6.661 8.026 0.6962 0.4953 1.2256 4572TIP3 OH275224 4.701 8.289 10.828 0.3518 0.4336 0.1100 4572TIP3 H175225 4.645 8.212 10.834 -1.4842 1.7596 1.2210 4572TIP3 H275226 4.683 8.324 10.740 0.1635 0.3254 0.1039 4573TIP3 OH275227 9.437 9.825 1.186 -0.1431 0.0115 -0.1478 4573TIP3 H175228 9.450 9.839 1.092 0.4229 1.5022 0.1133 4573TIP3 H275229 9.485 9.746 1.206 1.2435 0.6519 -0.8149 4574TIP3 OH275230 0.711 10.955 8.982 0.1825 0.3575 0.1107 4574TIP3 H175231 0.760 10.988 8.906 -0.5392 -2.5934 -1.8001 4574TIP3 H275232 0.773 10.898 9.027 -0.1610 0.1156 0.2746 4575TIP3 OH275233 4.992 10.178 10.118 -0.0930 0.0799 0.3779 4575TIP3 H175234 4.926 10.154 10.053 -0.3326 1.7300 -0.0192 4575TIP3 H275235 5.075 10.152 10.078 -0.3953 -0.8831 0.3512 4576TIP3 OH275236 4.334 1.482 1.202 0.4242 0.1339 -0.5569 4576TIP3 H175237 4.392 1.462 1.275 0.9928 0.5232 -0.8966 4576TIP3 H275238 4.346 1.409 1.141 1.6383 0.9070 -1.2738 4577TIP3 OH275239 10.773 2.620 0.270 0.8042 0.0346 -0.5652 4577TIP3 H175240 10.680 2.641 0.281 0.8951 0.1665 0.0035 4577TIP3 H275241 10.802 2.594 0.358 1.1884 -0.4771 -0.8422 4578TIP3 OH275242 0.662 1.463 0.005 -0.2633 0.5295 -0.6289 4578TIP3 H175243 0.722 1.500 11.008 -0.1047 -0.7556 -1.2504 4578TIP3 H275244 0.580 1.512 11.060 0.4632 1.9096 -0.1575 4579TIP3 OH275245 4.586 6.299 8.309 -0.4209 0.3301 0.4100 4579TIP3 H175246 4.576 6.321 8.401 -1.8538 0.3858 0.2753 4579TIP3 H275247 4.528 6.223 8.296 -0.3823 0.4389 -0.4751 4580TIP3 OH275248 7.520 3.510 10.772 -0.0370 -0.0744 0.5963 4580TIP3 H175249 7.491 3.574 10.836 -1.5016 -0.0539 -0.0376 4580TIP3 H275250 7.483 3.540 10.689 1.3120 -0.4195 -0.1654 4581TIP3 OH275251 9.264 10.760 7.987 0.7045 -0.0187 -0.1813 4581TIP3 H175252 9.169 10.767 7.996 0.7320 0.3656 -0.1840 4581TIP3 H275253 9.288 10.686 8.043 0.6721 1.2311 1.5318 4582TIP3 OH275254 5.989 0.441 10.910 -0.3543 -0.1404 0.4704 4582TIP3 H175255 5.899 0.410 10.915 -0.0268 -0.9252 2.0063 4582TIP3 H275256 5.981 0.536 10.913 -1.0828 -0.2235 1.8526 4583TIP3 OH275257 2.731 11.924 9.355 0.4988 0.3724 0.2403 4583TIP3 H175258 2.657 11.921 9.294 0.3728 1.5388 0.3152 4583TIP3 H275259 2.808 11.935 9.299 0.4611 0.6825 0.2498 4584TIP3 OH275260 8.805 9.905 1.993 0.5724 -0.0287 0.3843 4584TIP3 H175261 8.861 9.959 1.937 1.6357 -0.2616 1.1876 4584TIP3 H275262 8.738 9.965 2.024 -0.1757 0.0638 -1.2712 4585TIP3 OH275263 0.464 3.204 1.992 0.2829 -0.7839 -0.3932 4585TIP3 H175264 0.484 3.128 2.047 1.9111 -0.3576 -0.3497 4585TIP3 H275265 0.508 3.277 2.035 -2.5366 0.5777 0.4559 4586TIP3 OH275266 5.099 9.681 8.978 0.5846 -0.0681 0.6876 4586TIP3 H175267 5.101 9.650 8.888 -0.4164 -1.0897 0.9959 4586TIP3 H275268 5.007 9.699 8.995 0.3647 -2.2220 2.2484 4587TIP3 OH275269 4.389 9.231 3.715 0.1075 0.1817 -0.4637 4587TIP3 H175270 4.423 9.319 3.698 -0.6608 0.5540 -0.1484 4587TIP3 H275271 4.455 9.172 3.679 0.4197 0.8938 -1.0928 4588TIP3 OH275272 0.512 6.556 9.482 0.1891 -0.1948 0.1976 4588TIP3 H175273 0.535 6.464 9.494 -0.1238 -0.5327 -1.5329 4588TIP3 H275274 0.569 6.603 9.542 1.3975 -1.4202 0.0652 4589TIP3 OH275275 11.173 2.957 9.174 0.2493 0.5307 -0.0552 4589TIP3 H175276 11.096 2.993 9.130 0.4682 2.0981 0.7789 4589TIP3 H275277 11.168 2.992 9.263 0.7261 -1.1890 0.6885 4590TIP3 OH275278 1.708 8.944 10.625 -0.0156 0.0891 -0.5918 4590TIP3 H175279 1.671 8.950 10.713 -0.1138 0.2349 -0.6424 4590TIP3 H275280 1.651 8.999 10.571 0.0049 -0.0512 -0.7594 4591TIP3 OH275281 4.526 2.079 7.766 0.2543 0.0301 -0.2334 4591TIP3 H175282 4.570 2.129 7.697 -0.1720 -0.4606 -0.8771 4591TIP3 H275283 4.596 2.028 7.806 0.8030 1.5698 0.8396 4592TIP3 OH275284 4.890 9.204 0.321 0.0950 -0.3815 0.0098 4592TIP3 H175285 4.906 9.284 0.270 -0.0995 0.0716 0.6564 4592TIP3 H275286 4.826 9.156 0.268 0.7967 -0.4875 -0.7721 4593TIP3 OH275287 3.268 1.572 9.658 0.4169 -0.4050 -0.2901 4593TIP3 H175288 3.362 1.559 9.664 1.0134 3.3934 1.4793 4593TIP3 H275289 3.233 1.532 9.738 1.2449 2.1273 1.4524 4594TIP3 OH275290 2.873 7.751 8.787 0.5694 -0.3188 -0.0825 4594TIP3 H175291 2.786 7.715 8.808 0.5327 0.3818 1.0272 4594TIP3 H275292 2.902 7.792 8.868 2.1900 -1.0102 -0.2783 4595TIP3 OH275293 7.087 10.048 0.216 -0.2730 0.8170 -0.0063 4595TIP3 H175294 7.131 9.965 0.234 -0.3388 0.6752 -0.4886 4595TIP3 H275295 7.007 10.023 0.170 -0.5924 1.1111 0.3845 4596TIP3 OH275296 11.223 6.996 0.550 -0.0130 0.5323 0.0351 4596TIP3 H175297 11.136 6.957 0.539 -0.0291 0.3205 0.8115 4596TIP3 H275298 11.230 7.011 0.645 0.0362 2.3199 -0.2202 4597TIP3 OH275299 3.736 9.177 10.954 -0.2259 -0.3071 0.1693 4597TIP3 H175300 3.821 9.160 10.994 0.0441 -1.3863 -0.7979 4597TIP3 H275301 3.688 9.095 10.964 -1.1268 0.2551 0.6070 4598TIP3 OH275302 3.481 5.482 2.355 -0.4071 0.7681 0.2911 4598TIP3 H175303 3.446 5.570 2.367 1.2059 1.5610 -0.5056 4598TIP3 H275304 3.526 5.462 2.437 0.6367 1.3952 -0.1063 4599TIP3 OH275305 4.076 11.887 10.307 0.8490 0.5877 0.2628 4599TIP3 H175306 4.059 11.793 10.297 -0.1305 0.8844 -1.1511 4599TIP3 H275307 4.015 11.915 10.375 0.9431 0.2660 0.4859 4600TIP3 OH275308 5.470 3.062 8.952 0.0361 0.0358 -0.4354 4600TIP3 H175309 5.391 3.108 8.979 1.0772 0.4310 2.2744 4600TIP3 H275310 5.457 2.972 8.983 0.5038 0.0167 -0.2884 4601TIP3 OH275311 11.333 3.314 9.957 -0.1784 -0.0959 0.0688 4601TIP3 H175312 11.239 3.331 9.951 -0.0049 0.6545 -0.7812 4601TIP3 H275313 11.364 3.375 10.024 -0.0568 0.8095 -0.7854 4602TIP3 OH275314 4.837 10.882 3.226 -0.3332 -0.2741 -0.2668 4602TIP3 H175315 4.818 10.808 3.168 -0.1668 -0.0586 -0.5964 4602TIP3 H275316 4.794 10.957 3.186 -0.4019 -0.1630 0.0063 4603TIP3 OH275317 4.115 6.761 1.390 0.0202 -0.3978 -0.5344 4603TIP3 H175318 4.096 6.675 1.426 -0.0878 0.5854 1.9532 4603TIP3 H275319 4.030 6.802 1.377 0.0884 0.3670 1.1378 4604TIP3 OH275320 2.415 0.469 0.777 -0.1112 0.4209 0.5385 4604TIP3 H175321 2.459 0.462 0.862 1.5535 0.0518 -0.2993 4604TIP3 H275322 2.443 0.553 0.742 -0.6721 0.5084 0.2886 4605TIP3 OH275323 5.799 5.280 2.878 0.1323 0.5712 -0.4390 4605TIP3 H175324 5.840 5.206 2.922 -1.5896 -0.7955 -1.0106 4605TIP3 H275325 5.744 5.241 2.810 -2.0572 2.2257 0.2208 4606TIP3 OH275326 11.228 6.011 9.291 -0.4235 -0.0278 0.2212 4606TIP3 H175327 11.284 5.973 9.224 0.6443 0.7306 0.6557 4606TIP3 H275328 11.142 5.970 9.277 -0.1024 -0.2390 -1.2904 4607TIP3 OH275329 11.890 6.628 2.876 -0.9660 -0.0386 -0.1498 4607TIP3 H175330 11.863 6.639 2.967 -0.8414 0.0546 -0.1233 4607TIP3 H275331 11.982 6.602 2.882 -1.4381 -1.8047 -0.1845 4608TIP3 OH275332 0.934 10.254 9.520 -0.6457 0.4797 0.5244 4608TIP3 H175333 0.950 10.225 9.610 0.7252 3.1837 1.2489 4608TIP3 H275334 0.847 10.294 9.523 -0.5831 0.6061 0.6380 4609TIP3 OH275335 10.555 11.323 0.844 0.2958 0.0448 0.0185 4609TIP3 H175336 10.634 11.285 0.883 1.2927 0.7295 -1.2377 4609TIP3 H275337 10.563 11.417 0.859 0.5758 0.3012 -1.4968 4610TIP3 OH275338 0.184 4.218 10.691 -0.5282 0.0424 0.0929 4610TIP3 H175339 0.145 4.228 10.778 0.3687 -3.2884 1.0504 4610TIP3 H275340 0.278 4.235 10.705 -0.1178 -2.0584 0.2395 4611TIP3 OH275341 8.260 6.456 10.273 -0.2218 0.3133 -0.1308 4611TIP3 H175342 8.226 6.372 10.304 -0.6617 0.3462 -0.5145 4611TIP3 H275343 8.183 6.512 10.264 0.0266 0.6441 -0.2372 4612TIP3 OH275344 2.138 10.045 10.926 -0.1068 -0.1111 -0.1797 4612TIP3 H175345 2.194 10.070 11.000 -0.5586 2.4131 -0.5978 4612TIP3 H275346 2.093 10.126 10.902 -2.9101 -1.6988 -0.7771 4613TIP3 OH275347 3.958 7.345 0.443 -0.3421 0.6858 0.0809 4613TIP3 H175348 3.957 7.272 0.506 1.3286 1.3642 0.9406 4613TIP3 H275349 3.944 7.303 0.358 0.4124 -0.6342 0.5769 4614TIP3 OH275350 6.582 0.364 2.891 -0.5673 0.3854 -0.0479 4614TIP3 H175351 6.577 0.286 2.837 1.1922 0.8243 -0.8996 4614TIP3 H275352 6.578 0.331 2.981 -0.0656 -0.6507 -0.3956 4615TIP3 OH275353 6.044 11.362 3.148 0.4145 -0.4676 -0.1090 4615TIP3 H175354 5.970 11.312 3.183 1.0225 -1.5078 -0.2621 4615TIP3 H275355 6.016 11.386 3.060 0.2834 -0.9400 -0.2039 4616TIP3 OH275356 0.917 9.824 3.618 -0.4943 -0.5627 -0.3004 4616TIP3 H175357 0.857 9.891 3.586 0.1853 0.5447 0.6578 4616TIP3 H275358 0.981 9.873 3.671 0.1043 -1.9527 0.2985 4617TIP3 OH275359 8.673 3.223 1.866 0.1224 0.2105 -0.4913 4617TIP3 H175360 8.597 3.267 1.904 -0.9349 -1.9277 -0.0170 4617TIP3 H275361 8.686 3.267 1.782 0.9662 3.3493 1.0931 4618TIP3 OH275362 4.090 5.689 9.540 0.2375 0.2475 1.4929 4618TIP3 H175363 4.172 5.738 9.540 0.8180 -0.6827 2.2784 4618TIP3 H275364 4.070 5.676 9.633 -0.2940 -0.3357 1.3014 4619TIP3 OH275365 8.526 0.162 2.147 -0.3943 0.1960 0.4153 4619TIP3 H175366 8.605 0.110 2.137 -1.9394 -2.0832 -0.7636 4619TIP3 H275367 8.550 0.249 2.115 1.1732 -0.9140 -1.6364 4620TIP3 OH275368 0.131 5.701 0.565 -0.2010 0.0219 0.1604 4620TIP3 H175369 0.080 5.696 0.646 -0.4313 -1.2584 -0.0439 4620TIP3 H275370 0.208 5.646 0.582 -1.3854 -2.2334 -1.2485 4621TIP3 OH275371 8.573 3.950 10.119 0.2577 -0.4156 -0.3325 4621TIP3 H175372 8.602 3.873 10.070 -1.1684 -1.7710 0.8654 4621TIP3 H275373 8.627 3.950 10.198 2.8837 2.0339 -1.9249 4622TIP3 OH275374 8.313 4.234 8.841 -0.1180 -0.3215 0.8758 4622TIP3 H175375 8.264 4.179 8.780 1.1938 -0.6244 0.0346 4622TIP3 H275376 8.279 4.211 8.927 -0.9002 -1.0675 0.3863 4623TIP3 OH275377 3.503 3.506 0.996 -0.2265 -0.5091 -0.3042 4623TIP3 H175378 3.468 3.591 1.025 0.9130 -0.3264 0.6246 4623TIP3 H275379 3.444 3.442 1.035 0.2736 -0.1972 1.0250 4624TIP3 OH275380 3.584 8.777 1.788 0.5063 0.2884 -0.0680 4624TIP3 H175381 3.606 8.686 1.808 -2.1448 -0.1582 1.1591 4624TIP3 H275382 3.562 8.816 1.872 2.0717 2.2785 -0.4951 4625TIP3 OH275383 7.994 7.547 2.833 -0.1361 -0.2583 -0.4584 4625TIP3 H175384 8.005 7.526 2.926 -1.9061 1.4786 0.2109 4625TIP3 H275385 7.903 7.526 2.814 0.2437 -0.7747 -1.9085 4626TIP3 OH275386 9.733 6.850 10.489 0.7073 0.3429 0.1195 4626TIP3 H175387 9.727 6.781 10.422 -1.8046 0.6084 -0.0358 4626TIP3 H275388 9.805 6.906 10.459 1.7940 -1.3381 -0.5688 4627TIP3 OH275389 10.964 1.771 1.302 -0.0381 0.1649 -0.4173 4627TIP3 H175390 10.947 1.836 1.234 2.4230 -0.0935 -1.3775 4627TIP3 H275391 10.992 1.693 1.255 3.3544 0.4684 0.7859 4628TIP3 OH275392 6.537 3.435 8.769 0.0223 -0.0862 0.1806 4628TIP3 H175393 6.562 3.470 8.855 -0.1374 0.0702 0.1652 4628TIP3 H275394 6.546 3.340 8.778 3.2805 0.0428 -0.6466 4629TIP3 OH275395 11.995 8.155 7.777 -0.4075 -0.1562 0.1833 4629TIP3 H175396 12.079 8.117 7.803 0.9709 0.4373 -2.9469 4629TIP3 H275397 11.969 8.106 7.698 -3.9946 -1.5259 1.9710 4630TIP3 OH275398 3.455 11.300 10.648 0.0802 0.0842 0.1959 4630TIP3 H175399 3.457 11.342 10.734 -1.0541 1.0972 -0.2503 4630TIP3 H275400 3.369 11.258 10.644 -0.0150 0.3422 -0.5771 4631TIP3 OH275401 7.559 0.606 0.492 0.3547 0.3303 0.7421 4631TIP3 H175402 7.648 0.577 0.513 0.0032 0.1089 1.9987 4631TIP3 H275403 7.502 0.552 0.547 -0.4839 1.3110 0.8773 4632TIP3 OH275404 7.506 0.325 3.535 0.3936 0.1417 -0.1015 4632TIP3 H175405 7.531 0.273 3.611 -0.6619 2.0714 1.6867 4632TIP3 H275406 7.436 0.275 3.494 0.6633 -0.7264 0.4699 4633TIP3 OH275407 5.394 6.480 10.669 0.0463 -0.0768 -0.2999 4633TIP3 H175408 5.440 6.522 10.742 -0.3015 -1.6761 0.8872 4633TIP3 H275409 5.463 6.460 10.606 0.6975 -0.5986 0.5512 4634TIP3 OH275410 9.670 1.736 9.765 -0.4292 0.5668 -0.2512 4634TIP3 H175411 9.706 1.754 9.678 0.1817 1.6307 0.1988 4634TIP3 H275412 9.741 1.693 9.813 -0.8039 -0.1229 -0.3063 4635TIP3 OH275413 9.238 6.800 2.026 -0.5980 -0.3101 -0.0647 4635TIP3 H175414 9.173 6.778 1.959 -0.8414 0.1598 0.0141 4635TIP3 H275415 9.246 6.895 2.022 0.2254 -0.3789 -0.1996 4636TIP3 OH275416 8.810 9.575 9.796 -0.1618 -0.2761 0.0816 4636TIP3 H175417 8.869 9.554 9.724 0.4746 2.7658 -0.4489 4636TIP3 H275418 8.723 9.576 9.755 -0.1076 -0.9287 -0.0611 4637TIP3 OH275419 12.099 6.796 7.488 0.4292 0.0047 -0.1585 4637TIP3 H175420 12.166 6.728 7.489 -0.4170 -0.9116 -1.4726 4637TIP3 H275421 12.134 6.863 7.429 0.2275 -0.4432 -0.7948 4638TIP3 OH275422 2.136 7.470 1.789 0.0931 -0.7662 0.3501 4638TIP3 H175423 2.119 7.412 1.715 1.2412 -2.2034 1.1637 4638TIP3 H275424 2.083 7.434 1.860 1.2602 -1.2271 1.0254 4639TIP3 OH275425 11.692 8.525 1.403 -0.2454 -0.0376 -0.0885 4639TIP3 H175426 11.730 8.477 1.476 -0.8743 1.7162 1.4763 4639TIP3 H275427 11.717 8.475 1.326 -0.4475 -2.5688 1.3693 4640TIP3 OH275428 5.045 0.103 10.891 -0.3933 0.1436 0.4857 4640TIP3 H175429 5.021 0.191 10.864 -1.7557 -0.0465 0.9983 4640TIP3 H275430 5.140 0.100 10.883 -0.4371 1.2763 -0.6556 4641TIP3 OH275431 5.663 5.817 2.515 -0.0605 -0.3374 -0.1043 4641TIP3 H175432 5.644 5.911 2.525 -0.9859 -0.7745 3.7127 4641TIP3 H275433 5.579 5.779 2.489 -0.1848 -0.3495 0.3189 4642TIP3 OH275434 10.933 6.170 9.449 0.1474 0.3800 0.0731 4642TIP3 H175435 11.009 6.136 9.496 -1.1468 0.7690 2.6220 4642TIP3 H275436 10.941 6.265 9.457 -0.5806 0.4206 0.3477 4643TIP3 OH275437 0.617 4.155 0.493 0.1200 0.3489 0.3295 4643TIP3 H175438 0.685 4.183 0.433 1.0926 -0.9411 0.7824 4643TIP3 H275439 0.535 4.163 0.443 0.8291 -0.1095 -0.9426 4644TIP3 OH275440 8.989 8.654 10.301 0.3262 0.1802 0.0759 4644TIP3 H175441 9.072 8.612 10.322 0.3264 0.4393 0.6345 4644TIP3 H275442 9.009 8.748 10.304 0.6181 0.2451 -2.3372 4645TIP3 OH275443 12.001 2.725 9.833 -0.1253 0.1187 -0.0989 4645TIP3 H175444 11.920 2.728 9.781 0.9985 -1.2921 -2.0507 4645TIP3 H275445 11.995 2.644 9.883 0.5162 -0.5422 -1.0617 4646TIP3 OH275446 5.013 5.273 10.926 -0.1398 -0.0431 0.3384 4646TIP3 H175447 5.091 5.303 10.973 0.7975 -0.0017 -1.1735 4646TIP3 H275448 4.972 5.354 10.893 -0.1500 -0.1305 0.1315 4647TIP3 OH275449 3.220 9.664 9.676 -0.3312 0.1784 0.1944 4647TIP3 H175450 3.125 9.654 9.682 -0.1892 -0.9883 0.7408 4647TIP3 H275451 3.241 9.637 9.587 -0.4808 0.1951 0.1532 4648TIP3 OH275452 7.904 11.940 1.264 -0.4395 0.4134 -0.3406 4648TIP3 H175453 7.813 11.970 1.255 -1.0152 -0.8977 0.6593 4648TIP3 H275454 7.896 11.854 1.306 1.3494 0.9323 1.1732 4649TIP3 OH275455 6.049 2.929 1.199 0.0268 -0.4422 0.7313 4649TIP3 H175456 5.963 2.959 1.168 1.2128 0.7063 -1.6809 4649TIP3 H275457 6.088 2.885 1.124 1.9930 0.0515 1.4121 4650TIP3 OH275458 0.747 6.741 1.015 0.3167 -0.1043 -0.6006 4650TIP3 H175459 0.735 6.798 0.939 -1.4096 1.7333 0.9395 4650TIP3 H275460 0.675 6.678 1.010 1.2062 -1.0986 -1.3586 4651TIP3 OH275461 1.782 1.355 0.782 0.0951 0.0642 -0.0910 4651TIP3 H175462 1.852 1.382 0.841 0.3796 -0.3892 -0.2175 4651TIP3 H275463 1.780 1.259 0.789 -0.8818 0.1014 0.3428 4652TIP3 OH275464 2.080 8.983 0.122 0.0678 -0.5886 0.5013 4652TIP3 H175465 2.080 9.037 0.201 0.1025 -0.3529 0.3413 4652TIP3 H275466 2.157 9.011 0.073 -0.5683 0.0554 -0.1445 4653TIP3 OH275467 5.615 0.205 0.771 -0.5172 0.6813 -0.6761 4653TIP3 H175468 5.655 0.154 0.842 -0.0563 3.5268 1.2569 4653TIP3 H275469 5.686 0.217 0.708 -0.4570 -0.4446 -0.8521 4654TIP3 OH275470 4.129 4.694 10.760 -0.3781 -0.1689 0.2376 4654TIP3 H175471 4.097 4.756 10.694 2.1596 1.7750 0.6679 4654TIP3 H275472 4.206 4.654 10.720 1.5726 1.4914 2.1195 4655TIP3 OH275473 5.962 3.057 10.443 -0.9483 -0.0737 -0.3874 4655TIP3 H175474 5.891 3.089 10.499 -0.9563 1.5055 -1.2626 4655TIP3 H275475 6.041 3.097 10.479 -0.7471 -0.2751 -0.6001 4656TIP3 OH275476 3.050 3.973 9.915 0.5391 -0.4207 0.4810 4656TIP3 H175477 3.052 4.033 9.991 0.9318 -0.7003 0.6926 4656TIP3 H275478 3.005 4.023 9.847 0.2662 -0.1271 0.8666 4657TIP3 OH275479 10.790 11.088 9.205 -0.5412 0.1299 0.2844 4657TIP3 H175480 10.711 11.075 9.258 -0.8534 -0.4312 -0.2911 4657TIP3 H275481 10.855 11.122 9.265 -0.7166 -1.0064 1.1573 4658TIP3 OH275482 7.977 8.038 8.998 0.3315 0.1090 -0.3657 4658TIP3 H175483 7.996 8.130 8.978 1.2519 -0.0299 -0.1886 4658TIP3 H275484 7.974 8.035 9.094 0.8479 -0.1385 -0.3519 4659TIP3 OH275485 11.841 9.291 0.963 0.4004 0.0516 0.5257 4659TIP3 H175486 11.810 9.244 1.040 -0.6108 0.8000 0.5855 4659TIP3 H275487 11.874 9.375 0.996 0.9768 -0.0578 0.2608 4660TIP3 OH275488 8.347 7.638 0.286 0.8950 0.1467 -0.1475 4660TIP3 H175489 8.330 7.732 0.288 -0.4147 -0.0771 -0.0470 4660TIP3 H275490 8.434 7.630 0.247 1.4302 1.4465 0.7231 4661TIP3 OH275491 9.136 0.742 0.618 0.2432 0.0465 -0.2794 4661TIP3 H175492 9.113 0.682 0.689 0.1768 0.9054 0.4437 4661TIP3 H275493 9.150 0.685 0.542 3.2342 -1.2629 1.0674 4662TIP3 OH275494 10.947 10.141 8.871 -0.5205 0.5003 -0.1136 4662TIP3 H175495 11.007 10.199 8.825 -0.0148 0.8079 0.9098 4662TIP3 H275496 11.001 10.067 8.899 -1.2302 -0.7194 -1.7444 4663TIP3 OH275497 9.667 1.103 1.743 -1.0740 0.4834 0.8902 4663TIP3 H175498 9.744 1.055 1.712 -2.3212 -1.9069 1.2755 4663TIP3 H275499 9.688 1.123 1.835 -0.2173 1.4585 0.5068 4664TIP3 OH275500 11.912 0.520 8.249 -0.3301 -0.0164 -0.0211 4664TIP3 H175501 11.949 0.445 8.201 -0.8959 -0.7129 0.6123 4664TIP3 H275502 11.975 0.537 8.319 0.7082 1.2641 -1.1980 4665TIP3 OH275503 5.938 0.867 3.100 -0.2066 0.0145 -0.6023 4665TIP3 H175504 5.965 0.845 3.010 -0.1140 1.6833 -1.0218 4665TIP3 H275505 5.927 0.963 3.099 -1.7187 -0.1012 0.7709 4666TIP3 OH275506 12.015 1.741 10.786 0.5720 -0.7052 0.8944 4666TIP3 H175507 12.083 1.711 10.725 1.0613 0.6194 0.7700 4666TIP3 H275508 12.040 1.703 10.870 1.1055 -0.7566 0.7160 4667TIP3 OH275509 3.430 2.115 9.482 0.5107 0.1308 0.0081 4667TIP3 H175510 3.430 2.056 9.407 2.1955 0.6385 -0.4199 4667TIP3 H275511 3.391 2.063 9.553 -1.9993 -0.0634 -1.3712 4668TIP3 OH275512 7.503 2.387 8.717 -0.1145 0.0604 -0.1121 4668TIP3 H175513 7.464 2.472 8.700 -2.5674 -1.0782 -0.5311 4668TIP3 H275514 7.536 2.394 8.807 0.5128 1.6769 -0.4241 4669TIP3 OH275515 5.344 7.348 9.771 -0.2140 0.3785 -0.5751 4669TIP3 H175516 5.356 7.315 9.861 3.4928 0.6013 -0.8277 4669TIP3 H275517 5.250 7.364 9.764 -0.7636 -0.3369 3.0162 4670TIP3 OH275518 9.947 1.863 8.065 -0.0832 0.0674 0.2906 4670TIP3 H175519 9.872 1.856 8.006 -0.8605 1.1408 1.1133 4670TIP3 H275520 10.023 1.860 8.007 -0.6578 -2.3777 -0.4522 4671TIP3 OH275521 1.791 9.764 10.825 0.4772 -0.1349 0.5023 4671TIP3 H175522 1.710 9.736 10.869 0.0681 2.0098 1.2553 4671TIP3 H275523 1.848 9.687 10.828 -1.4864 -1.7026 -0.0151 4672TIP3 OH275524 4.397 8.968 2.388 0.1021 0.1557 -0.1451 4672TIP3 H175525 4.467 8.937 2.446 -1.9105 0.2333 2.5007 4672TIP3 H275526 4.435 9.044 2.343 2.0807 -0.5569 0.2411 4673TIP3 OH275527 6.977 2.740 10.761 -0.4519 -0.1958 0.1387 4673TIP3 H175528 6.918 2.749 10.686 -1.0377 3.5488 0.8951 4673TIP3 H275529 7.033 2.666 10.737 -0.8519 0.5552 -3.8495 4674TIP3 OH275530 0.993 3.058 9.153 0.0170 0.3702 0.0297 4674TIP3 H175531 1.013 2.970 9.185 1.5734 0.5412 -0.4221 4674TIP3 H275532 0.907 3.078 9.191 0.3953 -0.6654 1.5071 4675TIP3 OH275533 5.721 7.058 3.076 -0.5616 0.0817 0.3272 4675TIP3 H175534 5.779 7.043 3.001 -0.5194 2.4463 -0.1698 4675TIP3 H275535 5.774 7.038 3.152 0.7890 1.6846 -0.1413 4676TIP3 OH275536 11.503 9.126 2.827 -0.1096 0.2582 0.4473 4676TIP3 H175537 11.553 9.193 2.782 -0.9674 0.8010 0.2897 4676TIP3 H275538 11.415 9.163 2.837 -0.1604 -0.1635 1.8460 4677TIP3 OH275539 8.606 5.371 8.726 0.1275 0.4761 -0.1453 4677TIP3 H175540 8.560 5.289 8.744 0.7488 0.0397 -0.5039 4677TIP3 H275541 8.543 5.439 8.750 -0.7175 -0.1065 -0.6259 4678TIP3 OH275542 9.394 8.059 10.669 -0.0789 0.0906 -0.1402 4678TIP3 H175543 9.393 8.129 10.604 -0.3061 -0.2917 -0.5498 4678TIP3 H275544 9.424 8.102 10.749 1.2669 0.3537 -0.7403 4679TIP3 OH275545 7.958 5.441 1.617 -0.0570 -0.0250 0.0700 4679TIP3 H175546 7.880 5.397 1.583 0.4475 -0.7180 -0.2070 4679TIP3 H275547 7.924 5.506 1.679 -0.7616 -2.5147 2.5108 4680TIP3 OH275548 5.702 2.483 0.397 0.5184 0.1838 0.2408 4680TIP3 H175549 5.793 2.508 0.379 0.6004 0.1113 0.5577 4680TIP3 H275550 5.651 2.537 0.337 0.5871 2.1814 1.8588 4681TIP3 OH275551 2.711 2.258 1.740 0.4153 -0.1409 0.7667 4681TIP3 H175552 2.665 2.319 1.798 -0.5887 1.3019 -1.4270 4681TIP3 H275553 2.742 2.312 1.668 2.0767 -1.7805 0.1823 4682TIP3 OH275554 5.473 5.890 0.555 0.3936 -0.1220 0.8595 4682TIP3 H175555 5.388 5.902 0.514 0.1801 -2.1098 0.5912 4682TIP3 H275556 5.455 5.892 0.649 0.0095 -0.6592 0.8033 4683TIP3 OH275557 5.158 10.538 10.379 -0.4938 0.2628 -0.3543 4683TIP3 H175558 5.204 10.479 10.438 1.8615 1.1992 -1.1357 4683TIP3 H275559 5.155 10.492 10.296 -3.4342 -0.8777 0.2577 4684TIP3 OH275560 3.692 3.929 9.275 -0.3582 0.2724 -0.0441 4684TIP3 H175561 3.672 3.932 9.182 -1.3346 -0.4003 0.1318 4684TIP3 H275562 3.785 3.907 9.279 -0.3686 0.0598 -0.8591 4685TIP3 OH275563 4.248 1.872 10.543 0.3961 -0.6100 -0.2112 4685TIP3 H175564 4.198 1.839 10.618 -0.0082 -1.9167 -1.0263 4685TIP3 H275565 4.221 1.816 10.470 1.8037 -0.2416 -1.0429 4686TIP3 OH275566 1.459 4.846 2.992 -0.2806 0.2410 0.1303 4686TIP3 H175567 1.554 4.856 3.003 0.2352 -1.0299 -2.4729 4686TIP3 H275568 1.437 4.770 3.046 0.6792 -0.9744 -1.1162 4687TIP3 OH275569 10.315 0.109 0.366 -0.1718 0.0054 -0.3431 4687TIP3 H175570 10.280 0.136 0.280 -1.4729 -1.1444 -0.2185 4687TIP3 H275571 10.338 0.017 0.354 -2.2143 -0.7594 1.0141 4688TIP3 OH275572 1.173 3.885 8.442 0.3431 0.7923 -0.1942 4688TIP3 H175573 1.269 3.889 8.445 0.5873 -1.7512 -1.4412 4688TIP3 H275574 1.148 3.844 8.524 0.5017 -0.0797 -0.5686 4689TIP3 OH275575 10.522 0.125 2.323 0.5906 -0.3115 -0.3091 4689TIP3 H175576 10.589 0.118 2.255 -0.8021 -0.6593 -1.6709 4689TIP3 H275577 10.571 0.115 2.405 2.0308 -1.8819 -1.3031 4690TIP3 OH275578 1.074 2.769 10.522 0.7865 0.6928 -0.5902 4690TIP3 H175579 1.107 2.775 10.612 2.1350 1.2589 -1.0940 4690TIP3 H275580 0.986 2.805 10.527 0.9013 0.8850 0.4784 4691TIP3 OH275581 9.148 9.791 10.084 0.3254 0.0183 -0.3833 4691TIP3 H175582 9.132 9.730 10.012 0.9925 0.2495 -0.7396 4691TIP3 H275583 9.145 9.878 10.043 0.0737 0.1846 -0.0125 4692TIP3 OH275584 10.671 4.619 9.491 -0.3671 0.7105 0.0397 4692TIP3 H175585 10.734 4.547 9.490 -0.6701 0.4000 1.2139 4692TIP3 H275586 10.704 4.679 9.557 0.2912 2.0604 -1.4541 4693TIP3 OH275587 5.979 0.633 2.550 0.1728 0.3234 0.6777 4693TIP3 H175588 5.925 0.644 2.472 0.9145 1.0122 0.2484 4693TIP3 H275589 6.044 0.702 2.544 0.2753 0.3494 1.8899 4694TIP3 OH275590 11.022 10.118 3.543 0.5502 -0.5150 -0.1272 4694TIP3 H175591 11.094 10.178 3.560 -0.0242 1.0378 -2.6403 4694TIP3 H275592 11.063 10.042 3.501 0.9258 -0.5172 0.2377 4695TIP3 OH275593 4.356 4.994 8.239 0.5980 0.5923 0.1917 4695TIP3 H175594 4.320 5.082 8.237 -0.2319 0.3121 1.4703 4695TIP3 H275595 4.405 4.990 8.321 1.5238 0.1915 -0.3635 4696TIP3 OH275596 1.236 0.997 0.246 0.1947 0.5426 0.5907 4696TIP3 H175597 1.330 0.978 0.243 -0.0886 -0.9040 -0.0926 4696TIP3 H275598 1.230 1.090 0.268 1.8011 0.9838 -0.7185 4697TIP3 OH275599 2.059 6.509 8.611 -0.5600 0.1156 -0.1362 4697TIP3 H175600 1.992 6.523 8.678 0.4704 -0.0837 0.9567 4697TIP3 H275601 2.095 6.423 8.631 1.1270 0.8896 0.2700 4698TIP3 OH275602 10.423 1.641 8.736 0.0683 -0.7048 0.1084 4698TIP3 H175603 10.441 1.646 8.643 0.6760 -0.8644 0.2089 4698TIP3 H275604 10.509 1.635 8.777 -0.1173 0.5846 0.7682 4699TIP3 OH275605 0.435 0.551 10.923 0.1376 -0.3240 0.7124 4699TIP3 H175606 0.371 0.536 10.992 -0.4058 3.0769 1.1370 4699TIP3 H275607 0.383 0.555 10.843 0.4048 -1.5384 0.4619 4700TIP3 OH275608 5.599 2.404 9.982 -0.3846 -0.2220 0.1511 4700TIP3 H175609 5.671 2.380 9.923 0.2576 -2.2531 1.6214 4700TIP3 H275610 5.625 2.488 10.019 0.9252 -0.5681 0.0971 4701TIP3 OH275611 10.185 8.158 10.220 -0.4603 -0.9023 -0.0717 4701TIP3 H175612 10.201 8.249 10.196 0.9804 -1.2100 -0.4212 4701TIP3 H275613 10.241 8.144 10.297 -1.2009 -1.3043 0.4029 4702TIP3 OH275614 11.469 3.918 3.127 -0.2759 0.2487 -0.3804 4702TIP3 H175615 11.535 3.971 3.082 -0.7407 2.1620 1.0884 4702TIP3 H275616 11.499 3.828 3.116 1.5662 0.9328 -1.3316 4703TIP3 OH275617 11.765 1.644 9.676 -0.3584 -0.0470 -0.3175 4703TIP3 H175618 11.822 1.715 9.646 1.9627 -0.8358 1.8245 4703TIP3 H275619 11.719 1.680 9.751 2.1309 -1.1308 1.8927 4704TIP3 OH275620 6.098 5.592 9.225 0.1034 -0.0948 0.3918 4704TIP3 H175621 6.128 5.551 9.306 0.8637 0.8166 0.5844 4704TIP3 H275622 6.124 5.683 9.233 0.8859 -0.1399 -1.2224 4705TIP3 OH275623 3.568 10.040 3.127 -0.1453 -0.2695 0.0780 4705TIP3 H175624 3.541 9.955 3.163 -0.9381 -0.4287 -0.8570 4705TIP3 H275625 3.499 10.100 3.155 1.0599 0.3789 1.8479 4706TIP3 OH275626 11.260 3.683 10.394 0.1329 -0.3617 0.1901 4706TIP3 H175627 11.239 3.761 10.446 0.3915 0.6436 -1.1554 4706TIP3 H275628 11.175 3.644 10.374 -0.1936 0.8450 -0.9710 4707TIP3 OH275629 9.007 1.973 10.064 -0.4163 -0.8554 -0.0064 4707TIP3 H175630 8.942 1.915 10.025 -0.9380 2.0674 -4.1352 4707TIP3 H275631 9.090 1.946 10.024 -0.5199 0.4852 -1.2188 4708TIP3 OH275632 12.158 7.590 8.520 -0.4328 0.7681 0.1272 4708TIP3 H175633 12.106 7.584 8.440 -0.3832 -0.3105 0.1667 4708TIP3 H275634 0.080 7.570 8.492 0.1232 3.2348 -0.0612 4709TIP3 OH275635 8.250 8.339 9.102 0.4785 -0.7586 0.7408 4709TIP3 H175636 8.205 8.392 9.168 0.1817 -0.1085 0.0400 4709TIP3 H275637 8.270 8.401 9.031 -0.0200 -1.6185 -0.1749 4710TIP3 OH275638 7.499 10.028 2.282 0.2015 -0.3463 -0.2184 4710TIP3 H175639 7.586 10.019 2.321 -0.0167 -1.3286 0.0631 4710TIP3 H275640 7.511 10.092 2.212 0.7996 0.7660 0.8521 4711TIP3 OH275641 9.914 4.911 0.479 -0.3195 -0.1336 -0.1452 4711TIP3 H175642 9.981 4.910 0.547 1.9587 0.3092 -2.2246 4711TIP3 H275643 9.887 4.820 0.471 1.2441 -0.6268 -0.2915 4712TIP3 OH275644 0.984 9.239 9.332 0.3278 -0.3041 0.9188 4712TIP3 H175645 0.978 9.274 9.421 0.2953 2.0497 0.0420 4712TIP3 H275646 1.074 9.258 9.304 -0.3873 1.3017 -0.4258 4713TIP3 OH275647 0.181 4.478 1.812 0.0228 0.0978 -0.4498 4713TIP3 H175648 0.094 4.438 1.818 0.3227 -0.6547 -0.9157 4713TIP3 H275649 0.237 4.421 1.864 0.1739 0.8045 0.1828 4714TIP3 OH275650 5.468 10.174 8.574 0.1783 0.0483 0.2354 4714TIP3 H175651 5.529 10.190 8.647 -0.4193 -0.5616 0.8887 4714TIP3 H275652 5.469 10.079 8.562 0.4460 0.1618 -0.7209 4715TIP3 OH275653 7.184 3.458 10.223 -0.2999 -0.2744 0.2821 4715TIP3 H175654 7.212 3.507 10.301 -1.0990 0.2091 0.2736 4715TIP3 H275655 7.090 3.474 10.217 -0.4869 -1.3941 -0.0233 4716TIP3 OH275656 8.601 8.345 1.223 0.2507 0.4586 -0.3210 4716TIP3 H175657 8.610 8.252 1.201 0.6312 0.3635 0.2319 4716TIP3 H275658 8.691 8.377 1.228 0.1233 0.8173 -0.3330 4717TIP3 OH275659 8.718 5.770 1.735 -0.2153 0.0747 0.0067 4717TIP3 H175660 8.754 5.857 1.718 0.3235 -0.2503 -0.5622 4717TIP3 H275661 8.691 5.738 1.649 0.6409 -0.7636 0.0362 4718TIP3 OH275662 9.734 0.271 0.891 0.7278 0.0778 0.2856 4718TIP3 H175663 9.696 0.189 0.860 0.4378 0.1798 0.3708 4718TIP3 H275664 9.776 0.247 0.974 2.1825 -0.3652 -0.5442 4719TIP3 OH275665 4.133 7.866 3.360 0.0026 0.1266 0.3491 4719TIP3 H175666 4.148 7.883 3.453 0.3873 0.9883 0.1458 4719TIP3 H275667 4.220 7.849 3.324 0.2924 2.6501 -0.3645 4720TIP3 OH275668 5.258 11.347 2.757 0.0793 0.2503 0.0282 4720TIP3 H175669 5.264 11.372 2.849 -0.4887 0.6351 -0.0329 4720TIP3 H275670 5.279 11.254 2.756 0.5928 0.3586 0.4813 4721TIP3 OH275671 4.816 1.449 10.417 0.3669 0.5654 -0.6155 4721TIP3 H175672 4.910 1.466 10.408 0.1720 1.2387 -1.3855 4721TIP3 H275673 4.803 1.365 10.374 0.3429 1.2639 -2.0144 4722TIP3 OH275674 4.365 0.856 2.190 0.3736 -0.0924 -0.0244 4722TIP3 H175675 4.387 0.777 2.240 -0.2834 -0.2812 -0.0244 4722TIP3 H275676 4.361 0.926 2.255 -1.4672 -0.5177 0.3706 4723TIP3 OH275677 10.370 3.040 3.277 -0.3647 -0.3049 -0.2010 4723TIP3 H175678 10.374 2.946 3.261 0.3785 0.1105 -2.8297 4723TIP3 H275679 10.454 3.061 3.316 0.3824 -0.4164 -1.7034 4724TIP3 OH275680 2.123 10.062 2.513 0.2383 -0.2706 0.1058 4724TIP3 H175681 2.100 10.091 2.424 -1.2997 1.5745 1.0137 4724TIP3 H275682 2.052 10.002 2.537 -0.0205 0.1827 0.4964 4725TIP3 OH275683 6.912 5.856 2.298 -0.1509 0.5908 0.0178 4725TIP3 H175684 6.909 5.912 2.376 -0.4694 0.4540 0.1065 4725TIP3 H275685 6.820 5.844 2.274 -0.0220 1.5991 -1.0707 4726TIP3 OH275686 3.440 4.331 11.016 0.3910 0.5631 -0.2831 4726TIP3 H175687 3.430 4.250 11.065 2.1438 -1.0152 -2.3440 4726TIP3 H275688 3.361 4.336 10.961 0.9815 -0.6205 -1.2779 4727TIP3 OH275689 4.754 3.696 10.630 -0.0907 -0.1211 0.3242 4727TIP3 H175690 4.745 3.680 10.536 0.4182 0.8451 0.1083 4727TIP3 H275691 4.678 3.651 10.668 -0.9714 0.4871 -0.6482 4728TIP3 OH275692 4.800 10.643 3.049 -0.5678 0.2508 -0.1439 4728TIP3 H175693 4.855 10.625 2.973 0.2012 -0.6746 0.5987 4728TIP3 H275694 4.802 10.562 3.100 -1.5438 0.6552 0.5714 4729TIP3 OH275695 9.623 5.860 8.794 -0.2165 -0.0454 0.0850 4729TIP3 H175696 9.665 5.820 8.717 -0.4557 0.4745 -0.3228 4729TIP3 H275697 9.529 5.848 8.779 -0.2395 -0.9054 0.8337 4730TIP3 OH275698 10.762 10.833 8.520 -0.5778 0.4258 0.4636 4730TIP3 H175699 10.766 10.807 8.612 -1.0513 0.5223 0.5138 4730TIP3 H275700 10.811 10.915 8.516 0.1174 0.0158 0.4802 4731TIP3 OH275701 3.952 0.890 8.197 0.5072 -0.2819 -0.2441 4731TIP3 H175702 3.897 0.915 8.122 1.1922 -1.0546 -1.0279 4731TIP3 H275703 3.982 0.973 8.233 1.6471 0.0964 -1.9551 4732TIP3 OH275704 4.975 6.716 1.255 -0.7343 0.1395 -0.2658 4732TIP3 H175705 4.981 6.806 1.286 -1.9281 0.4144 -0.7614 4732TIP3 H275706 4.952 6.725 1.162 -0.1576 -0.6716 -0.4945 4733TIP3 OH275707 3.720 5.470 0.112 0.2452 0.0407 -0.4117 4733TIP3 H175708 3.741 5.480 0.205 -2.7559 -0.2279 0.4203 4733TIP3 H275709 3.783 5.406 0.079 0.0561 -1.5262 2.0130 4734TIP3 OH275710 6.478 3.594 8.552 0.4276 -0.0293 -0.4007 4734TIP3 H175711 6.490 3.533 8.626 1.2808 0.1309 -0.3978 4734TIP3 H275712 6.470 3.537 8.476 -1.1717 -0.2233 -0.1063 4735TIP3 OH275713 6.391 11.056 3.548 0.0304 -0.9293 -0.3381 4735TIP3 H175714 6.326 11.067 3.617 -0.6603 -0.4075 -1.0437 4735TIP3 H275715 6.470 11.027 3.593 0.1850 1.2285 0.9381 4736TIP3 OH275716 10.507 2.169 1.600 -0.5822 -0.0385 -0.2495 4736TIP3 H175717 10.599 2.192 1.611 -0.1717 -2.1578 1.5804 4736TIP3 H275718 10.507 2.105 1.529 -0.1737 -2.0171 1.4324 4737TIP3 OH275719 2.593 11.347 1.662 -0.0888 -0.0694 0.1376 4737TIP3 H175720 2.552 11.310 1.583 -2.5273 2.3244 0.0967 4737TIP3 H275721 2.630 11.430 1.632 0.2551 0.1838 1.2386 4738TIP3 OH275722 5.746 7.866 10.637 -0.2107 0.2382 -0.2903 4738TIP3 H175723 5.731 7.775 10.663 -1.9653 0.3062 -0.9058 4738TIP3 H275724 5.817 7.861 10.574 -0.3197 -0.7303 -0.3641 4739TIP3 OH275725 8.216 9.654 2.094 -1.1437 -0.0919 0.1870 4739TIP3 H175726 8.228 9.743 2.128 2.0285 1.0923 -3.3352 4739TIP3 H275727 8.153 9.665 2.023 -1.3629 -0.8568 0.2611 4740TIP3 OH275728 4.761 2.367 1.270 -0.1248 -0.0485 -0.3037 4740TIP3 H175729 4.685 2.425 1.272 1.2826 2.0161 -2.1602 4740TIP3 H275730 4.743 2.306 1.199 -0.1917 0.2536 -0.5519 4741TIP3 OH275731 9.114 11.686 9.098 0.0520 0.8053 0.1948 4741TIP3 H175732 9.202 11.722 9.107 0.2635 0.2261 0.5406 4741TIP3 H275733 9.109 11.660 9.005 0.2503 0.8401 0.1729 4742TIP3 OH275734 10.524 1.269 8.359 -0.2824 -0.4539 -0.1319 4742TIP3 H175735 10.434 1.238 8.373 -0.7165 1.6940 2.7642 4742TIP3 H275736 10.514 1.352 8.313 0.2082 -0.2578 0.1080 4743TIP3 OH275737 9.837 10.571 10.379 0.1348 0.1736 -0.0142 4743TIP3 H175738 9.749 10.534 10.375 0.2010 0.0956 -0.9909 4743TIP3 H275739 9.825 10.665 10.366 0.3247 -0.0446 -2.1979 4744TIP3 OH275740 7.603 1.669 8.876 0.6780 -0.6566 0.4170 4744TIP3 H175741 7.567 1.752 8.908 2.2949 0.6667 -0.9915 4744TIP3 H275742 7.529 1.608 8.879 -0.5345 0.7909 1.6071 4745TIP3 OH275743 5.496 6.074 9.142 0.3798 -0.2736 0.2343 4745TIP3 H175744 5.486 6.168 9.123 2.0635 -0.3588 -1.3423 4745TIP3 H275745 5.581 6.067 9.184 -0.3095 -0.9839 1.5674 4746TIP3 OH275746 8.905 4.134 3.038 -0.8263 -0.1430 0.2265 4746TIP3 H175747 8.829 4.121 3.095 -0.4818 -2.2204 0.2823 4746TIP3 H275748 8.978 4.142 3.099 -0.7110 -0.4161 0.1240 4747TIP3 OH275749 0.272 3.659 0.540 -0.3061 -0.2327 0.0190 4747TIP3 H175750 0.185 3.697 0.529 -0.5026 -1.2112 -2.4662 4747TIP3 H275751 0.260 3.591 0.606 -1.9066 -1.5767 -1.5514 4748TIP3 OH275752 4.837 10.351 2.201 0.5510 0.3801 -0.2382 4748TIP3 H175753 4.903 10.282 2.195 1.6125 1.3720 -0.4886 4748TIP3 H275754 4.755 10.309 2.178 0.7993 -1.3037 1.7188 4749TIP3 OH275755 1.090 6.304 9.152 -0.2494 -0.9942 0.1924 4749TIP3 H175756 0.998 6.331 9.145 -0.5100 -2.1708 -1.7003 4749TIP3 H275757 1.136 6.382 9.182 -1.9199 -0.5370 1.7438 4750TIP3 OH275758 3.866 11.386 7.870 -0.4102 -0.0684 -0.1019 4750TIP3 H175759 3.776 11.417 7.863 -0.6682 -0.6598 0.5048 4750TIP3 H275760 3.867 11.304 7.821 -0.6491 -0.9661 1.3519 4751TIP3 OH275761 12.075 11.934 10.370 0.3734 -0.1903 -0.0163 4751TIP3 H175762 12.163 11.933 10.410 0.7466 -0.8945 -0.8278 4751TIP3 H275763 12.051 12.027 10.369 0.7826 -0.0543 0.8962 4752TIP3 OH275764 9.948 6.368 0.892 0.1309 0.0890 -0.6534 4752TIP3 H175765 10.000 6.447 0.908 0.3081 0.3432 -2.2970 4752TIP3 H275766 9.878 6.373 0.956 0.9674 0.8193 0.2383 4753TIP3 OH275767 3.257 10.083 8.238 -0.0591 0.1095 -0.3870 4753TIP3 H175768 3.236 10.050 8.150 0.0349 1.3371 -0.8909 4753TIP3 H275769 3.191 10.150 8.254 0.1123 0.1024 0.3660 4754TIP3 OH275770 11.965 0.040 10.358 -0.6038 0.2033 -0.1194 4754TIP3 H175771 11.939 0.053 10.267 0.5632 1.2861 -0.3346 4754TIP3 H275772 11.984 0.128 10.391 1.6678 -0.3635 0.2984 4755TIP3 OH275773 10.236 10.936 2.363 0.1105 0.5966 0.7120 4755TIP3 H175774 10.303 10.868 2.368 0.7032 1.0604 -0.3812 4755TIP3 H275775 10.157 10.890 2.335 0.6283 0.4025 -0.5174 4756TIP3 OH275776 8.042 3.394 3.109 0.3655 -0.5549 0.6272 4756TIP3 H175777 8.004 3.479 3.130 1.6703 0.0043 0.8323 4756TIP3 H275778 7.986 3.331 3.155 0.0086 0.2669 1.3589 4757TIP3 OH275779 8.824 4.637 9.954 -0.0313 0.1979 0.1531 4757TIP3 H175780 8.815 4.708 10.018 -1.9871 -0.1853 0.3641 4757TIP3 H275781 8.741 4.591 9.957 0.6812 -1.2606 -1.0194 4758TIP3 OH275782 6.643 4.249 9.270 -0.0526 -0.2623 0.0488 4758TIP3 H175783 6.612 4.226 9.358 -1.0395 -1.2842 -0.5236 4758TIP3 H275784 6.692 4.171 9.241 0.5422 0.1946 -0.1839 4759TIP3 OH275785 9.863 7.311 10.227 -0.0942 -0.3774 -0.7799 4759TIP3 H175786 9.841 7.351 10.311 2.2701 1.6025 -1.0088 4759TIP3 H275787 9.779 7.307 10.181 -0.9884 1.3063 0.5505 4760TIP3 OH275788 1.320 7.607 0.765 -0.3765 -0.1269 0.8661 4760TIP3 H175789 1.325 7.522 0.722 0.6958 -0.0569 0.8289 4760TIP3 H275790 1.405 7.618 0.807 0.0959 1.6221 -0.4366 4761TIP3 OH275791 2.074 4.536 9.373 -0.1436 -0.1626 -0.3338 4761TIP3 H175792 2.062 4.513 9.465 -0.6287 0.5921 -0.1997 4761TIP3 H275793 2.148 4.483 9.345 -0.9587 -1.5606 0.0649 4762TIP3 OH275794 8.529 11.621 3.049 -0.0150 0.3868 0.3584 4762TIP3 H175795 8.526 11.671 2.967 1.4064 0.6817 0.4656 4762TIP3 H275796 8.453 11.651 3.098 -0.0218 1.3449 -0.2125 4763TIP3 OH275797 0.224 4.576 10.768 0.0336 0.1852 -0.3557 4763TIP3 H175798 0.268 4.609 10.847 -0.5600 -0.6159 0.3318 4763TIP3 H275799 0.166 4.507 10.800 -1.2279 0.7418 -1.3189 4764TIP3 OH275800 3.728 4.091 2.237 -0.3106 -0.3883 0.2252 4764TIP3 H175801 3.727 3.996 2.251 3.1373 -0.8077 -1.2905 4764TIP3 H275802 3.665 4.105 2.167 -2.1363 -1.2398 1.6109 4765TIP3 OH275803 11.017 2.530 10.649 -0.2628 0.1474 -0.1899 4765TIP3 H175804 11.017 2.619 10.682 0.5106 0.3020 -0.5783 4765TIP3 H275805 10.925 2.503 10.651 -0.4947 0.9384 -0.0377 4766TIP3 OH275806 10.578 7.084 0.512 -0.3779 -0.4654 -0.8084 4766TIP3 H175807 10.500 7.039 0.480 -1.1796 -1.3916 2.1348 4766TIP3 H275808 10.650 7.023 0.495 -1.1606 -2.0867 1.2799 4767TIP3 OH275809 9.140 1.028 1.764 -0.0534 -0.1080 0.4437 4767TIP3 H175810 9.177 1.073 1.840 -1.0405 0.3509 0.6702 4767TIP3 H275811 9.213 1.021 1.702 0.1248 1.8528 0.3840 4768TIP3 OH275812 9.399 7.965 1.628 -0.1707 0.1399 0.3003 4768TIP3 H175813 9.410 8.059 1.640 0.9079 0.3480 -1.8088 4768TIP3 H275814 9.476 7.927 1.670 0.0901 0.3237 0.0002 4769TIP3 OH275815 6.138 7.020 9.030 0.3947 0.2303 -0.0918 4769TIP3 H175816 6.062 7.077 9.044 -0.6607 -0.9006 -0.9684 4769TIP3 H275817 6.133 6.997 8.937 2.3662 0.8682 -0.3981 4770TIP3 OH275818 10.892 12.128 0.805 -0.1881 -0.3488 -0.0132 4770TIP3 H175819 10.809 12.125 0.851 0.0647 1.2850 0.6066 4770TIP3 H275820 10.869 12.120 0.713 -1.1084 0.6374 0.1098 4771TIP3 OH275821 1.144 4.878 2.157 0.2656 -0.3205 -0.5890 4771TIP3 H175822 1.218 4.822 2.180 0.5610 -0.4120 -1.7021 4771TIP3 H275823 1.080 4.820 2.117 0.1291 -0.0350 -0.7937 4772TIP3 OH275824 6.531 11.431 7.344 -0.5978 0.1164 -0.0861 4772TIP3 H175825 6.550 11.520 7.313 -0.6716 -0.1429 -0.8993 4772TIP3 H275826 6.450 11.440 7.394 -0.3792 0.5731 0.1984 4773TIP3 OH275827 7.218 2.923 9.817 -0.0823 0.2686 0.4152 4773TIP3 H175828 7.160 2.994 9.792 -0.1048 0.6029 1.3607 4773TIP3 H275829 7.171 2.877 9.887 0.2660 -0.2053 0.3454 4774TIP3 OH275830 12.165 2.493 10.287 0.2777 -0.0062 0.2635 4774TIP3 H175831 12.123 2.412 10.256 -1.0170 0.3129 1.0702 4774TIP3 H275832 12.111 2.563 10.250 1.6197 0.5302 -0.7548 4775TIP3 OH275833 2.259 1.172 7.625 -0.8127 -0.2573 0.1969 4775TIP3 H175834 2.257 1.251 7.571 -1.3713 0.3834 1.1194 4775TIP3 H275835 2.304 1.107 7.572 -1.3222 0.3611 -1.0289 4776TIP3 OH275836 10.828 4.127 1.982 0.0894 0.6199 0.1094 4776TIP3 H175837 10.898 4.188 2.002 -0.6819 0.5281 4.0302 4776TIP3 H275838 10.749 4.168 2.019 -1.4322 -0.5495 -1.6253 4777TIP3 OH275839 7.068 6.716 9.938 0.3818 -0.2765 0.4024 4777TIP3 H175840 7.139 6.739 9.878 -0.1571 1.0523 0.2376 4777TIP3 H275841 7.067 6.621 9.938 0.3402 -0.3164 -1.7724 4778TIP3 OH275842 0.170 10.163 2.516 0.2783 0.3860 0.0295 4778TIP3 H175843 0.151 10.186 2.425 -0.9229 1.7135 0.5760 4778TIP3 H275844 0.243 10.101 2.511 -0.7258 -0.7234 -1.9076 4779TIP3 OH275845 6.179 0.883 3.500 0.4194 0.1675 0.0432 4779TIP3 H175846 6.118 0.822 3.542 -0.1151 0.3229 -0.4948 4779TIP3 H275847 6.203 0.840 3.418 -2.3942 1.9650 -1.9049 4780TIP3 OH275848 7.266 1.361 9.347 -0.1262 -0.0720 -0.0340 4780TIP3 H175849 7.269 1.438 9.404 -1.8085 -0.4758 0.6838 4780TIP3 H275850 7.353 1.357 9.307 -0.1168 2.4431 -0.4450 4781TIP3 OH275851 7.215 7.571 10.983 0.0540 0.0206 0.3686 4781TIP3 H175852 7.211 7.666 10.974 -1.4013 -0.0523 0.1109 4781TIP3 H275853 7.180 7.553 0.003 1.4093 -0.2297 0.8980 4782TIP3 OH275854 5.961 8.690 1.099 -0.0517 -0.5298 -0.3088 4782TIP3 H175855 5.868 8.705 1.084 0.2419 -0.4649 -2.2353 4782TIP3 H275856 5.985 8.621 1.037 1.2713 -0.2582 -0.1336 4783TIP3 OH275857 6.513 8.965 0.216 -0.6150 0.1402 0.0608 4783TIP3 H175858 6.435 8.929 0.259 -0.6466 0.8393 0.6128 4783TIP3 H275859 6.487 9.053 0.190 0.3729 0.8715 1.4019 4784TIP3 OH275860 3.290 1.612 3.450 0.6312 -0.0638 -0.5643 4784TIP3 H175861 3.254 1.584 3.534 2.3256 -2.5208 -0.5506 4784TIP3 H275862 3.252 1.698 3.435 -2.0362 -0.8080 1.2762 4785TIP3 OH275863 1.303 10.025 10.386 0.4175 -0.0849 0.0172 4785TIP3 H175864 1.306 9.940 10.429 -1.4898 -0.2401 -0.0669 4785TIP3 H275865 1.353 10.083 10.444 -0.1771 -0.7797 1.2795 4786TIP3 OH275866 1.349 4.646 3.141 0.4344 0.0490 -0.2332 4786TIP3 H175867 1.360 4.629 3.235 -1.8660 1.0818 0.2813 4786TIP3 H275868 1.331 4.559 3.104 -0.0058 -0.1916 0.5131 4787TIP3 OH275869 10.620 0.278 2.556 -0.3145 -0.0676 -0.2999 4787TIP3 H175870 10.574 0.261 2.638 -0.4970 0.2965 -0.3224 4787TIP3 H275871 10.562 0.338 2.509 -0.1783 -0.2185 -0.6622 4788TIP3 OH275872 11.453 0.375 9.002 0.3081 -0.4249 0.2808 4788TIP3 H175873 11.476 0.302 8.945 0.5026 1.8017 -2.7386 4788TIP3 H275874 11.357 0.371 9.008 0.0664 0.3722 -1.9527 4789TIP3 OH275875 6.122 8.793 7.650 0.6746 -1.1755 0.3324 4789TIP3 H175876 6.207 8.758 7.676 2.6551 3.5427 1.2948 4789TIP3 H275877 6.133 8.814 7.557 1.1404 0.5787 0.7452 4790TIP3 OH275878 3.022 4.471 0.936 -0.6927 -0.5466 -0.8664 4790TIP3 H175879 2.948 4.532 0.938 -0.5382 -0.3266 -1.5667 4790TIP3 H275880 2.997 4.406 0.871 -0.8942 -1.2861 -0.0563 4791TIP3 OH275881 5.747 2.362 7.967 -0.0630 -0.1590 -0.1726 4791TIP3 H175882 5.822 2.412 7.934 -0.0314 0.2549 0.5063 4791TIP3 H275883 5.783 2.275 7.986 0.0637 -0.2007 -0.5843 4792TIP3 OH275884 1.424 6.701 0.752 0.0338 -0.4143 0.5635 4792TIP3 H175885 1.376 6.781 0.731 -2.8050 -2.2158 -0.2290 4792TIP3 H275886 1.515 6.730 0.761 -1.1479 3.2898 2.6840 4793TIP3 OH275887 1.738 5.112 9.322 -0.0774 0.2151 0.3149 4793TIP3 H175888 1.832 5.093 9.328 -0.2266 -0.1436 3.5006 4793TIP3 H275889 1.700 5.032 9.285 0.9694 1.1667 -3.1749 4794TIP3 OH275890 11.998 6.264 9.510 -0.1859 -0.2196 0.1557 4794TIP3 H175891 11.909 6.278 9.543 0.0135 0.2272 0.5228 4794TIP3 H275892 12.043 6.347 9.527 0.5569 -0.7441 0.7939 4795TIP3 OH275893 9.409 1.148 1.677 0.1233 0.4429 -0.1707 4795TIP3 H175894 9.418 1.103 1.592 0.2496 0.1035 0.0206 4795TIP3 H275895 9.498 1.148 1.713 0.2640 1.5077 -0.4941 4796TIP3 OH275896 8.399 3.142 1.345 -0.3371 -0.1497 0.0003 4796TIP3 H175897 8.400 3.060 1.393 -1.0823 0.1720 0.5996 4796TIP3 H275898 8.308 3.151 1.316 -0.5864 1.0903 1.0806 4797TIP3 OH275899 9.364 10.732 8.281 -0.6356 0.2173 0.5216 4797TIP3 H175900 9.408 10.660 8.327 -1.0416 -0.5484 -0.2451 4797TIP3 H275901 9.323 10.783 8.351 0.1914 0.0672 1.1269 4798TIP3 OH275902 3.325 3.300 0.601 0.4471 -0.0461 0.6388 4798TIP3 H175903 3.350 3.330 0.513 -1.1506 -0.7233 -0.0787 4798TIP3 H275904 3.386 3.346 0.659 -0.1080 2.4652 -0.6090 4799TIP3 OH275905 1.933 9.425 9.302 -0.7912 0.1098 -0.2921 4799TIP3 H175906 2.006 9.413 9.363 -2.3387 -1.6118 1.3210 4799TIP3 H275907 1.891 9.506 9.331 -0.6486 0.0892 -0.0263 4800TIP3 OH275908 6.202 9.220 8.659 -0.2314 -0.6193 -0.2531 4800TIP3 H175909 6.140 9.281 8.698 -1.0048 -1.6943 0.2712 4800TIP3 H275910 6.149 9.171 8.596 0.5243 -0.3254 -1.1249 4801TIP3 OH275911 3.790 10.222 10.340 0.4670 0.1184 -0.0374 4801TIP3 H175912 3.745 10.161 10.398 0.8233 -0.0069 0.1152 4801TIP3 H275913 3.723 10.283 10.310 0.1933 -0.0958 0.1469 4802TIP3 OH275914 1.917 1.954 1.183 0.2384 0.3576 0.1956 4802TIP3 H175915 1.953 1.874 1.220 -0.3371 0.8885 1.9857 4802TIP3 H275916 1.823 1.937 1.178 0.2415 0.5139 -0.5257 4803TIP3 OH275917 8.301 6.618 9.303 0.1459 -0.0863 0.2856 4803TIP3 H175918 8.307 6.706 9.268 1.9982 -0.5186 -0.6103 4803TIP3 H275919 8.276 6.630 9.395 0.1854 1.3464 0.1264 4804TIP3 OH275920 10.974 2.863 1.993 -0.0391 0.0521 0.3431 4804TIP3 H175921 10.970 2.893 2.084 -1.1046 -1.3524 0.8044 4804TIP3 H275922 10.883 2.845 1.970 0.2067 0.4625 -1.0496 4805TIP3 OH275923 8.392 6.471 0.831 -0.7591 0.5886 -0.0883 4805TIP3 H175924 8.381 6.552 0.882 0.5497 1.9881 -1.8728 4805TIP3 H275925 8.487 6.455 0.832 -1.0023 -1.0077 0.2942 4806TIP3 OH275926 6.642 1.107 8.415 0.7743 -0.5984 -0.3810 4806TIP3 H175927 6.711 1.076 8.356 2.6359 -0.6163 1.6388 4806TIP3 H275928 6.676 1.190 8.449 -0.6807 -0.1155 -0.0503 4807TIP3 OH275929 11.834 1.856 10.465 0.2280 -0.6422 0.0521 4807TIP3 H175930 11.882 1.914 10.523 -0.9514 1.2215 -0.7345 4807TIP3 H275931 11.880 1.772 10.470 2.6896 0.6610 0.3588 4808TIP3 OH275932 8.565 0.845 1.219 0.5280 -0.2538 0.0029 4808TIP3 H175933 8.647 0.810 1.253 0.4571 -0.3152 0.1125 4808TIP3 H275934 8.584 0.937 1.200 0.4988 -0.1554 0.4479 4809TIP3 OH275935 2.749 6.928 10.025 0.3832 -0.0848 -0.2098 4809TIP3 H175936 2.685 6.864 10.057 0.1075 -0.2154 -1.0093 4809TIP3 H275937 2.779 6.973 10.105 -0.8575 0.1147 0.1688 4810TIP3 OH275938 2.827 11.866 3.164 -0.0579 -0.5389 -0.3577 4810TIP3 H175939 2.904 11.909 3.202 -0.0061 0.6166 -1.6951 4810TIP3 H275940 2.863 11.802 3.102 -0.1511 -2.1905 1.1948 4811TIP3 OH275941 1.428 0.683 10.263 0.4165 -0.4263 0.0298 4811TIP3 H175942 1.466 0.640 10.340 -1.2228 -0.9147 0.6127 4811TIP3 H275943 1.359 0.624 10.234 1.4615 -0.5990 -2.3022 4812TIP3 OH275944 0.778 9.770 10.888 -0.1614 0.2808 -0.3846 4812TIP3 H175945 0.748 9.793 10.976 -0.5095 1.2562 -0.7499 4812TIP3 H275946 0.720 9.699 10.861 -0.5624 0.5104 -0.1335 4813TIP3 OH275947 11.561 7.705 8.440 0.4223 0.9372 -0.1668 4813TIP3 H175948 11.484 7.653 8.460 0.2125 1.4740 0.4934 4813TIP3 H275949 11.558 7.719 8.346 0.0672 0.4062 -0.2334 4814TIP3 OH275950 7.973 2.637 1.500 0.6207 -0.0179 -0.4009 4814TIP3 H175951 8.069 2.629 1.496 0.6994 -0.1976 1.2386 4814TIP3 H275952 7.941 2.555 1.463 1.0423 0.5246 -2.0835 4815TIP3 OH275953 9.259 11.117 10.522 0.0929 -0.0559 0.0098 4815TIP3 H175954 9.310 11.095 10.600 -0.2823 -0.9851 0.0039 4815TIP3 H275955 9.179 11.157 10.556 0.3934 0.5300 0.0511 4816TIP3 OH275956 3.043 10.852 10.542 -0.4796 -0.3067 0.3958 4816TIP3 H175957 3.112 10.786 10.556 -0.1168 -0.3314 -1.2583 4816TIP3 H275958 3.064 10.891 10.457 -0.1165 2.6783 1.7223 4817TIP3 OH275959 9.745 11.177 2.103 -0.3651 -0.3198 -1.0068 4817TIP3 H175960 9.691 11.099 2.088 0.8579 -1.7590 1.3914 4817TIP3 H275961 9.695 11.229 2.166 -0.5266 0.1388 -1.5047 4818TIP3 OH275962 11.866 0.199 8.077 0.3308 -0.5990 -0.1927 4818TIP3 H175963 11.858 0.105 8.064 -0.3504 -0.5415 -0.2359 4818TIP3 H275964 11.788 0.223 8.128 0.3532 -0.0172 -0.4203 4819TIP3 OH275965 8.632 4.741 8.486 0.3262 -0.5689 -0.2593 4819TIP3 H175966 8.712 4.752 8.435 -0.0426 0.4228 -0.6410 4819TIP3 H275967 8.662 4.710 8.571 0.8871 -3.6564 -1.4151 4820TIP3 OH275968 0.273 2.643 10.564 -0.4774 0.4282 0.2129 4820TIP3 H175969 0.216 2.570 10.589 -0.6460 0.5513 0.1883 4820TIP3 H275970 0.219 2.697 10.506 -0.5477 0.8733 0.6821 4821TIP3 OH275971 2.198 10.441 1.171 0.6978 -0.3764 -0.3778 4821TIP3 H175972 2.183 10.420 1.263 -2.8766 -0.6212 -0.8680 4821TIP3 H275973 2.186 10.358 1.125 1.8120 -0.1343 -1.1579 4822TIP3 OH275974 5.919 5.147 8.528 0.8045 0.6079 -0.1010 4822TIP3 H175975 5.929 5.203 8.451 1.7614 0.4795 -0.0870 4822TIP3 H275976 5.885 5.204 8.596 -0.1826 0.6934 -0.6467 4823TIP3 OH275977 7.609 6.719 6.083 0.4483 0.2735 0.1019 4823TIP3 H175978 7.573 6.688 6.166 -0.2053 -1.3226 -0.7261 4823TIP3 H275979 7.552 6.680 6.016 1.3330 0.9863 -1.1177 4824TIP3 OH275980 5.179 0.833 9.426 0.4174 0.6534 -0.2398 4824TIP3 H175981 5.224 0.897 9.481 -1.1900 0.2030 1.7635 4824TIP3 H275982 5.248 0.773 9.397 1.2903 0.5494 1.8646 4825TIP3 OH275983 8.993 10.201 6.921 -0.6555 0.3831 -0.5195 4825TIP3 H175984 8.905 10.206 6.882 -0.2769 -0.1678 -1.4844 4825TIP3 H275985 8.980 10.226 7.012 -1.8844 -0.0182 -0.5614 4826TIP3 OH275986 4.984 4.052 1.901 0.0537 -0.3274 -0.2513 4826TIP3 H175987 4.930 4.030 1.825 1.2700 -0.0257 -1.2507 4826TIP3 H275988 4.926 4.101 1.958 -0.9101 -0.5976 -0.9701 4827TIP3 OH275989 3.752 0.859 1.931 0.1710 -0.0073 0.1625 4827TIP3 H175990 3.754 0.944 1.975 -1.5326 -0.1698 0.6256 4827TIP3 H275991 3.712 0.799 1.995 0.3944 -0.9167 -0.5224 4828TIP3 OH275992 2.179 11.859 1.761 -0.4287 0.4390 0.0273 4828TIP3 H175993 2.246 11.909 1.808 -2.0076 0.7295 2.1246 4828TIP3 H275994 2.209 11.858 1.670 2.3513 0.6213 0.8424 4829TIP3 OH275995 1.937 2.657 6.905 -0.0392 -0.5389 -0.1277 4829TIP3 H175996 1.936 2.743 6.862 2.1340 -0.0533 0.6308 4829TIP3 H275997 1.999 2.667 6.977 0.7305 -2.8930 -0.3608 4830TIP3 OH275998 0.192 2.277 9.124 0.1204 0.7488 -0.3419 4830TIP3 H175999 0.238 2.271 9.207 -0.0878 1.6702 -0.1527 4830TIP3 H276000 0.260 2.293 9.059 0.0390 3.0306 0.0499 4831TIP3 OH276001 1.127 10.215 7.972 -0.4472 0.1936 -0.3233 4831TIP3 H176002 1.221 10.201 7.965 -0.5154 0.5109 -2.3199 4831TIP3 H276003 1.117 10.266 8.053 0.7781 -2.0198 1.3459 4832TIP3 OH276004 10.668 8.999 3.554 -1.0770 0.1859 0.3536 4832TIP3 H176005 10.612 8.923 3.565 -0.6832 0.1352 2.3169 4832TIP3 H276006 10.663 9.045 3.638 -1.2350 2.2952 -0.7386 4833TIP3 OH276007 0.667 0.004 7.474 0.3526 0.2677 0.1895 4833TIP3 H176008 0.602 0.072 7.456 -0.8552 -0.2410 2.3792 4833TIP3 H276009 0.672 12.167 7.569 2.1030 -1.1613 0.0847 4834TIP3 OH276010 9.046 11.702 3.395 -0.1388 -0.9717 0.0026 4834TIP3 H176011 9.114 11.690 3.462 0.0881 -1.9798 -0.3824 4834TIP3 H276012 9.084 11.765 3.334 -0.5945 0.4304 1.1248 4835TIP3 OH276013 10.596 7.540 0.455 -0.2831 -0.1445 0.2291 4835TIP3 H176014 10.682 7.573 0.430 0.2333 -1.5572 0.0301 4835TIP3 H276015 10.615 7.460 0.504 -1.4733 -0.2724 0.5053 4836TIP3 OH276016 3.953 6.893 9.663 -0.3498 0.0323 0.1642 4836TIP3 H176017 3.866 6.905 9.701 -0.9387 1.4165 -1.4791 4836TIP3 H276018 3.940 6.903 9.569 1.6750 0.8042 -0.0937 4837TIP3 OH276019 3.147 3.099 3.132 0.7653 0.0111 0.0089 4837TIP3 H176020 3.093 3.025 3.105 -2.5684 1.6704 1.5732 4837TIP3 H276021 3.169 3.081 3.223 0.2023 0.7562 0.3022 4838TIP3 OH276022 2.223 2.182 1.889 -0.3426 0.9143 -0.4263 4838TIP3 H176023 2.148 2.238 1.907 0.8348 1.9096 1.8205 4838TIP3 H276024 2.276 2.187 1.969 0.3293 -2.6360 -0.4749 4839TIP3 OH276025 7.083 7.936 4.635 0.4060 0.3700 -0.3972 4839TIP3 H176026 7.122 7.992 4.569 2.3777 0.9344 1.1410 4839TIP3 H276027 7.015 7.991 4.676 -0.9514 -0.0503 -1.9988 4840TIP3 OH276028 4.433 2.118 9.331 -0.5198 0.4365 0.3742 4840TIP3 H176029 4.427 2.071 9.247 -2.5572 1.2218 0.0258 4840TIP3 H276030 4.504 2.181 9.318 1.2453 -1.4656 0.3390 4841TIP3 OH276031 0.109 11.128 8.240 -0.8920 -0.3175 -0.1047 4841TIP3 H176032 0.038 11.130 8.175 -1.7177 -0.8648 0.7485 4841TIP3 H276033 0.066 11.154 8.322 -0.0959 -0.6574 0.4239 4842TIP3 OH276034 7.998 8.872 1.716 0.2300 0.4123 -0.8870 4842TIP3 H176035 8.071 8.910 1.668 -0.9349 3.5487 -0.3907 4842TIP3 H276036 7.930 8.860 1.649 -0.4818 2.2961 -0.5526 4843TIP3 OH276037 5.074 7.334 9.754 0.3695 -0.1141 0.5006 4843TIP3 H176038 5.078 7.274 9.829 2.8111 0.0468 0.5812 4843TIP3 H276039 4.996 7.387 9.770 -0.0677 -1.1467 2.0841 4844TIP3 OH276040 3.854 1.513 8.282 0.3159 0.6101 -0.5307 4844TIP3 H176041 3.775 1.461 8.265 -0.4130 1.4394 0.1689 4844TIP3 H276042 3.841 1.592 8.230 -0.1171 1.4664 0.8092 4845TIP3 OH276043 11.639 5.321 3.310 0.2369 -0.3192 0.1390 4845TIP3 H176044 11.729 5.290 3.322 -0.3114 -1.6265 1.0985 4845TIP3 H276045 11.586 5.258 3.357 -1.3404 -0.5733 -1.8559 4846TIP3 OH276046 8.227 1.159 3.566 -0.1040 0.0091 -0.1169 4846TIP3 H176047 8.187 1.135 3.483 -2.8763 0.8772 0.8759 4846TIP3 H276048 8.233 1.255 3.564 2.7397 -0.0674 -0.4889 4847TIP3 OH276049 2.993 6.972 0.267 0.2735 0.6032 -0.1344 4847TIP3 H176050 2.926 6.968 0.336 0.1908 0.0492 -0.2424 4847TIP3 H276051 2.950 6.936 0.190 0.7327 0.1266 -0.1728 4848TIP3 OH276052 9.419 10.209 3.544 -0.4644 -0.4559 -0.1362 4848TIP3 H176053 9.425 10.208 3.639 1.0622 0.8673 -0.1798 4848TIP3 H276054 9.500 10.251 3.515 -0.8822 -0.8610 -2.0261 4849TIP3 OH276055 1.805 0.801 1.356 0.3871 -0.2413 0.1150 4849TIP3 H176056 1.871 0.864 1.386 2.3781 -2.4361 0.6223 4849TIP3 H276057 1.842 0.765 1.275 -0.6359 -0.8870 -0.0792 4850TIP3 OH276058 1.672 6.070 8.196 -0.7125 0.2452 0.4329 4850TIP3 H176059 1.748 6.128 8.190 -0.9597 0.5853 0.5262 4850TIP3 H276060 1.640 6.083 8.286 -2.2511 1.8727 -0.2810 4851TIP3 OH276061 9.052 11.706 0.242 0.2652 0.1997 0.6392 4851TIP3 H176062 9.075 11.783 0.294 -0.4790 1.5757 -0.9683 4851TIP3 H276063 9.121 11.699 0.176 -1.2083 1.3969 -1.1289 4852TIP3 OH276064 9.725 6.788 10.108 0.3153 -0.0738 0.2887 4852TIP3 H176065 9.769 6.742 10.180 0.3302 0.4897 0.6522 4852TIP3 H276066 9.688 6.866 10.150 -1.5386 -0.8010 0.1346 4853TIP3 OH276067 11.185 9.918 10.861 -0.3944 -0.2475 0.7352 4853TIP3 H176068 11.268 9.923 10.814 -0.0759 0.0618 1.3182 4853TIP3 H276069 11.209 9.932 10.953 -1.0357 -0.5832 0.9569 4854TIP3 OH276070 5.988 7.787 9.108 -0.0483 -0.1563 0.3534 4854TIP3 H176071 6.053 7.755 9.045 0.5495 2.3233 -0.3730 4854TIP3 H276072 6.023 7.764 9.194 1.3237 0.2917 -0.0673 4855TIP3 OH276073 11.177 7.326 9.207 -0.2349 0.3086 -0.4863 4855TIP3 H176074 11.155 7.395 9.269 -1.1348 0.7449 -1.2778 4855TIP3 H276075 11.272 7.321 9.210 -0.2545 0.2744 0.9688 4856TIP3 OH276076 4.908 5.504 1.489 0.4625 0.3906 -0.0399 4856TIP3 H176077 4.951 5.516 1.573 0.6943 0.7960 -0.2134 4856TIP3 H276078 4.921 5.411 1.468 -0.2649 0.1031 0.7266 4857TIP3 OH276079 9.103 3.875 9.707 -0.6590 0.0616 -0.1853 4857TIP3 H176080 9.085 3.792 9.752 2.2124 0.0741 1.1831 4857TIP3 H276081 9.046 3.938 9.750 -1.3550 -0.8165 0.2157 4858TIP3 OH276082 1.585 5.268 1.004 -0.7143 -0.6014 0.0870 4858TIP3 H176083 1.521 5.254 1.073 -1.6019 0.1339 -0.5625 4858TIP3 H276084 1.668 5.280 1.050 -1.0869 -1.2652 0.9529 4859TIP3 OH276085 5.895 9.481 8.200 -0.0029 0.1109 -0.7403 4859TIP3 H176086 5.921 9.519 8.116 -1.7059 -1.1892 -1.9255 4859TIP3 H276087 5.813 9.436 8.181 1.2890 -3.2281 0.7948 4860TIP3 OH276088 5.581 7.487 0.447 -0.3273 -0.2570 -0.1660 4860TIP3 H176089 5.558 7.578 0.431 0.0022 -0.2031 -0.3397 4860TIP3 H276090 5.676 7.483 0.432 -0.5934 -0.9761 -1.7909 4861TIP3 OH276091 3.776 7.281 8.623 -0.7361 0.2088 -0.4997 4861TIP3 H176092 3.726 7.290 8.704 0.3316 -0.6163 0.2769 4861TIP3 H276093 3.811 7.368 8.606 -0.4399 0.2522 0.2977 4862TIP3 OH276094 7.530 1.511 10.983 -0.5535 -0.1817 -0.6594 4862TIP3 H176095 7.543 1.424 11.020 0.9427 -0.3478 -1.5089 4862TIP3 H276096 7.518 1.568 11.060 -1.6761 -1.1192 -0.1023 4863TIP3 OH276097 11.002 10.362 3.390 0.1588 -0.2693 -0.4524 4863TIP3 H176098 11.058 10.351 3.467 0.2313 0.3932 -0.4057 4863TIP3 H276099 11.001 10.457 3.374 -0.2395 -0.3577 -0.9811 4864TIP3 OH276100 10.220 11.812 3.522 0.2414 0.2543 0.1054 4864TIP3 H176101 10.199 11.760 3.600 0.4401 1.4557 0.9902 4864TIP3 H276102 10.151 11.878 3.518 0.7539 0.7747 -0.1993 4865TIP3 OH276103 6.717 5.973 0.841 0.8343 0.3130 0.2415 4865TIP3 H176104 6.738 5.883 0.867 2.6164 0.4474 -0.6054 4865TIP3 H276105 6.749 6.027 0.913 1.7225 0.3997 -0.2136 4866TIP3 OH276106 6.733 5.998 0.575 0.7091 -0.1275 -0.2573 4866TIP3 H176107 6.729 6.002 0.671 0.8553 0.5767 -0.2727 4866TIP3 H276108 6.801 6.062 0.552 1.4418 -1.0771 -0.7789 4867TIP3 OH276109 10.650 5.155 10.712 -0.6467 -0.3635 -0.3173 4867TIP3 H176110 10.592 5.210 10.659 -0.3332 -0.5121 -0.8241 4867TIP3 H276111 10.677 5.211 10.785 1.5738 1.0436 -2.0496 4868TIP3 OH276112 10.605 2.372 10.436 0.1883 -0.1734 0.4713 4868TIP3 H176113 10.512 2.393 10.450 0.0457 -0.8252 0.5239 4868TIP3 H276114 10.631 2.429 10.364 -0.9542 -1.7654 -1.2954 4869TIP3 OH276115 3.723 0.465 10.830 0.3531 0.4947 -0.4210 4869TIP3 H176116 3.697 0.557 10.833 -0.7181 0.1969 0.1879 4869TIP3 H276117 3.773 0.452 10.910 -0.1189 0.3819 -0.1406 4870TIP3 OH276118 9.735 11.753 9.503 0.1414 -0.0314 0.0585 4870TIP3 H176119 9.803 11.814 9.531 0.0680 -0.4180 1.1245 4870TIP3 H276120 9.676 11.747 9.578 -0.5966 -0.3704 -0.5376 4871TIP3 OH276121 3.608 5.031 8.416 -0.1892 -0.2230 0.4739 4871TIP3 H176122 3.622 4.947 8.371 1.3951 0.1889 0.1461 4871TIP3 H276123 3.519 5.025 8.449 0.1696 -2.4089 1.2239 4872TIP3 OH276124 2.012 5.677 1.914 0.1469 0.1274 -0.2854 4872TIP3 H176125 2.102 5.694 1.885 0.3705 -0.5221 0.0107 4872TIP3 H276126 1.962 5.752 1.882 0.6238 0.0467 -1.2573 4873TIP3 OH276127 10.917 10.459 0.684 0.0178 -0.7619 -0.2917 4873TIP3 H176128 10.897 10.550 0.660 0.2612 -0.5912 0.1505 4873TIP3 H276129 10.834 10.412 0.672 -0.4913 -0.1915 0.8894 4874TIP3 OH276130 6.438 8.561 2.203 0.0897 0.7325 0.3323 4874TIP3 H176131 6.361 8.525 2.158 0.0887 -0.6582 1.3608 4874TIP3 H276132 6.446 8.508 2.282 1.1610 1.9160 1.0633 4875TIP3 OH276133 10.239 3.584 10.366 -0.3572 0.2165 0.1306 4875TIP3 H176134 10.237 3.502 10.415 -0.2168 1.8681 3.1470 4875TIP3 H276135 10.327 3.620 10.383 -0.5231 1.1615 -0.8669 4876TIP3 OH276136 6.363 1.286 9.289 0.0834 -0.1083 -0.7406 4876TIP3 H176137 6.280 1.247 9.261 0.2837 -0.8464 -0.3574 4876TIP3 H276138 6.344 1.321 9.376 0.8781 -3.0102 0.7555 4877TIP3 OH276139 0.622 11.217 9.489 0.3301 0.2727 0.3321 4877TIP3 H176140 0.657 11.298 9.452 1.5438 0.1603 1.1964 4877TIP3 H276141 0.573 11.244 9.567 0.1159 0.2317 0.2156 4878TIP3 OH276142 6.191 4.567 0.753 -0.2718 -0.3644 -0.3053 4878TIP3 H176143 6.242 4.594 0.676 0.0905 -0.2992 -0.0480 4878TIP3 H276144 6.108 4.536 0.717 -0.5158 0.6405 -0.6498 4879TIP3 OH276145 3.330 4.441 2.620 -0.3612 0.4950 0.1200 4879TIP3 H176146 3.274 4.455 2.696 -0.3863 0.7724 0.0536 4879TIP3 H276147 3.336 4.346 2.612 -1.4510 0.4435 -0.3276 4880TIP3 OH276148 4.928 2.570 10.350 -0.3562 -0.4135 -0.2028 4880TIP3 H176149 4.898 2.609 10.432 2.8972 0.3456 0.7832 4880TIP3 H276150 4.850 2.529 10.313 -2.8800 2.6571 1.2146 4881TIP3 OH276151 9.332 4.007 2.574 0.5880 0.3621 0.0009 4881TIP3 H176152 9.294 4.053 2.649 0.8041 0.9538 -0.2489 4881TIP3 H276153 9.333 3.915 2.601 -0.7980 0.3538 0.1048 4882TIP3 OH276154 5.402 3.103 8.616 0.1855 0.0529 0.9497 4882TIP3 H176155 5.423 3.064 8.531 -0.0761 2.9737 -0.5661 4882TIP3 H276156 5.329 3.051 8.649 0.2342 -1.0969 -0.6484 4883TIP3 OH276157 10.127 2.218 8.538 -0.3430 0.1512 0.3072 4883TIP3 H176158 10.212 2.180 8.518 0.0264 1.5126 -0.8656 4883TIP3 H276159 10.116 2.204 8.632 -0.0109 -2.3187 0.0532 4884TIP3 OH276160 10.902 3.228 8.618 0.2516 0.1754 0.2566 4884TIP3 H176161 10.853 3.148 8.601 -1.3651 0.8228 1.6683 4884TIP3 H276162 10.976 3.224 8.557 -0.7689 -1.5110 -0.9495 4885TIP3 OH276163 6.740 8.915 9.301 0.1279 0.2407 -0.2635 4885TIP3 H176164 6.812 8.907 9.363 -0.4776 -1.1407 0.3205 4885TIP3 H276165 6.683 8.840 9.322 -1.6952 1.5282 -0.4163 4886TIP3 OH276166 10.618 7.063 2.477 -0.3969 -0.8024 0.5849 4886TIP3 H176167 10.630 6.987 2.419 0.8072 1.2762 -2.1094 4886TIP3 H276168 10.699 7.066 2.529 -0.1934 -1.0371 0.2851 4887TIP3 OH276169 10.710 7.592 10.172 0.3058 -0.6158 0.2469 4887TIP3 H176170 10.700 7.519 10.111 1.0410 -0.1971 -0.3793 4887TIP3 H276171 10.708 7.551 10.259 -1.8992 -1.0993 0.0224 4888TIP3 OH276172 8.239 2.026 10.069 0.2300 0.2208 -0.3498 4888TIP3 H176173 8.156 2.007 10.113 -0.9532 0.9048 -2.1631 4888TIP3 H276174 8.252 2.119 10.082 1.4443 -0.0997 1.0283 4889TIP3 OH276175 5.980 7.243 8.849 -0.2340 -0.0490 0.2189 4889TIP3 H176176 6.019 7.158 8.833 -2.0804 -0.9626 0.3595 4889TIP3 H276177 6.054 7.303 8.853 1.2439 -1.8401 1.4930 4890TIP3 OH276178 3.814 1.210 2.096 -0.4537 0.1390 0.1619 4890TIP3 H176179 3.774 1.282 2.145 1.3213 0.3324 1.4062 4890TIP3 H276180 3.901 1.242 2.072 0.0616 -1.2905 0.0320 4891TIP3 OH276181 0.845 1.606 10.838 -0.1158 -0.1324 -0.2106 4891TIP3 H176182 0.819 1.536 10.778 0.6735 0.2311 -1.0109 4891TIP3 H276183 0.778 1.673 10.827 -0.7520 -0.6529 0.3923 4892TIP3 OH276184 5.117 7.128 2.518 0.0790 -0.0338 0.7625 4892TIP3 H176185 5.028 7.123 2.484 0.2823 3.0654 -0.5269 4892TIP3 H276186 5.109 7.107 2.611 -1.8207 -0.6457 0.5017 4893TIP3 OH276187 10.535 11.063 2.773 -0.7386 0.9978 -0.6252 4893TIP3 H176188 10.512 11.010 2.849 -1.0486 1.1448 -0.6156 4893TIP3 H276189 10.524 11.004 2.699 0.4938 0.5581 -0.4892 4894TIP3 OH276190 2.468 8.594 10.467 0.0354 -0.0391 -0.2050 4894TIP3 H176191 2.379 8.566 10.488 0.2044 0.2774 1.0510 4894TIP3 H276192 2.472 8.685 10.496 0.6701 0.0521 -0.5631 4895TIP3 OH276193 1.359 6.393 2.697 -0.8661 0.0462 -0.2874 4895TIP3 H176194 1.416 6.420 2.625 0.2019 -2.5488 -0.5304 4895TIP3 H276195 1.419 6.357 2.762 -2.1734 -3.2707 -0.7610 4896TIP3 OH276196 4.528 11.552 7.735 0.1791 0.1367 -0.0015 4896TIP3 H176197 4.597 11.612 7.764 1.9647 -0.3954 -2.7512 4896TIP3 H276198 4.542 11.472 7.786 0.2890 0.7340 0.9083 4897TIP3 OH276199 8.372 1.038 1.864 0.2137 -0.1960 0.1833 4897TIP3 H176200 8.384 1.105 1.798 1.5782 0.2937 0.8802 4897TIP3 H276201 8.299 1.069 1.918 0.2822 0.3043 -0.0102 4898TIP3 OH276202 2.643 8.667 0.137 -0.1398 -0.7905 0.1687 4898TIP3 H176203 2.579 8.683 0.206 1.3158 -0.0681 1.4236 4898TIP3 H276204 2.638 8.573 0.121 -0.6683 -0.9349 1.0991 4899TIP3 OH276205 11.576 8.974 9.371 -0.4698 -0.4179 0.3773 4899TIP3 H176206 11.500 8.919 9.349 -2.1574 1.7811 0.3724 4899TIP3 H276207 11.566 8.994 9.464 -0.5595 0.8100 0.1213 4900TIP3 OH276208 1.951 11.511 3.215 0.2840 0.3323 -0.2595 4900TIP3 H176209 2.038 11.490 3.179 0.1333 1.1824 -1.1638 4900TIP3 H276210 1.968 11.578 3.281 0.2359 1.1136 -1.0327 4901TIP3 OH276211 3.969 10.156 0.753 0.0405 0.0881 0.1962 4901TIP3 H176212 4.025 10.230 0.774 -2.6255 2.0284 1.1183 4901TIP3 H276213 3.985 10.139 0.660 0.8257 1.7536 -0.0108 4902TIP3 OH276214 0.608 6.672 3.891 -0.1419 -0.2008 0.4161 4902TIP3 H176215 0.514 6.681 3.906 -0.1455 -0.3461 0.4757 4902TIP3 H276216 0.639 6.763 3.881 -0.1638 -0.1141 1.1319 4903TIP3 OH276217 2.866 11.179 9.783 -0.2165 -0.0971 0.2627 4903TIP3 H176218 2.871 11.225 9.699 -0.6320 0.2316 0.4155 4903TIP3 H276219 2.946 11.203 9.829 0.1148 -0.4477 -0.1241 4904TIP3 OH276220 6.619 6.200 1.610 0.5097 -0.4716 -0.0296 4904TIP3 H176221 6.657 6.254 1.679 0.5766 0.4615 -0.7762 4904TIP3 H276222 6.535 6.242 1.590 1.0290 -0.0217 -1.3416 4905TIP3 OH276223 4.457 4.991 10.475 -0.3220 0.4607 -0.0555 4905TIP3 H176224 4.510 5.060 10.435 0.2104 -0.5517 -1.1858 4905TIP3 H276225 4.400 5.036 10.537 0.5303 1.8072 -0.2250 4906TIP3 OH276226 11.998 0.304 9.449 0.0542 0.4445 0.2817 4906TIP3 H176227 12.057 0.315 9.524 1.6301 2.7482 -1.1345 4906TIP3 H276228 11.981 0.210 9.445 2.5100 -0.1442 1.6347 4907TIP3 OH276229 8.236 10.428 1.399 0.3333 0.5368 0.0376 4907TIP3 H176230 8.162 10.425 1.460 -0.6587 -0.4538 -1.1568 4907TIP3 H276231 8.214 10.365 1.331 1.2046 1.9031 -1.5928 4908TIP3 OH276232 11.296 0.419 3.524 -0.0347 0.6318 -0.0220 4908TIP3 H176233 11.301 0.464 3.609 -0.2656 0.9210 -0.1602 4908TIP3 H276234 11.331 0.332 3.542 -1.3187 0.2279 0.7033 4909TIP3 OH276235 0.445 3.417 10.456 -0.2181 -0.4154 -0.5308 4909TIP3 H176236 0.443 3.346 10.519 2.3564 0.5587 0.8113 4909TIP3 H276237 0.496 3.383 10.383 0.1740 -0.2880 -0.3207 4910TIP3 OH276238 10.157 8.834 8.596 0.1739 0.4171 0.2354 4910TIP3 H176239 10.121 8.779 8.527 0.9263 0.1272 0.0594 4910TIP3 H276240 10.119 8.920 8.581 0.3545 0.3665 -0.5715 4911TIP3 OH276241 11.761 5.672 7.173 -0.3111 0.6609 -0.1142 4911TIP3 H176242 11.733 5.605 7.111 -0.6349 1.4513 -0.8478 4911TIP3 H276243 11.818 5.730 7.122 -2.0958 2.4214 -0.2431 4912TIP3 OH276244 7.147 3.586 10.478 0.0900 0.2328 0.8085 4912TIP3 H176245 7.066 3.536 10.464 -0.1552 0.2130 2.1791 4912TIP3 H276246 7.117 3.669 10.516 0.6075 0.8773 -0.1578 4913TIP3 OH276247 9.729 1.959 0.112 0.5150 0.1457 -0.4710 4913TIP3 H176248 9.809 1.907 0.114 -0.1574 -0.9943 -1.8394 4913TIP3 H276249 9.664 1.902 0.073 -0.3042 1.9338 -1.8962 4914TIP3 OH276250 3.788 12.023 8.094 -0.2974 -0.4349 -0.0951 4914TIP3 H176251 3.713 12.081 8.103 0.8474 1.2100 -0.8530 4914TIP3 H276252 3.749 11.935 8.092 -2.1808 0.3487 -0.3739 4915TIP3 OH276253 4.596 9.653 1.407 0.0610 0.2057 0.0435 4915TIP3 H176254 4.591 9.714 1.480 -0.3550 -0.2271 0.3822 4915TIP3 H276255 4.653 9.696 1.343 -1.1971 1.4899 -0.2522 4916TIP3 OH276256 2.441 12.083 10.497 0.8006 -0.5966 -0.6591 4916TIP3 H176257 2.464 12.153 10.558 -0.2456 -0.8944 0.1119 4916TIP3 H276258 2.516 12.075 10.439 1.4960 0.2293 0.1080 4917TIP3 OH276259 5.960 3.482 8.019 -0.4108 -0.2406 0.0192 4917TIP3 H176260 5.957 3.404 7.963 1.3490 0.9093 -1.8395 4917TIP3 H276261 6.000 3.452 8.100 0.1071 -1.3366 -0.6160 4918TIP3 OH276262 4.742 1.967 0.713 0.0346 0.0830 0.4830 4918TIP3 H176263 4.730 1.952 0.619 -1.2091 0.0150 0.6445 4918TIP3 H276264 4.681 1.907 0.755 -0.0882 0.7685 1.3150 4919TIP3 OH276265 3.594 10.415 10.301 0.0643 0.0750 -0.1255 4919TIP3 H176266 3.507 10.402 10.262 -0.6091 2.2028 0.5022 4919TIP3 H276267 3.576 10.439 10.392 1.4212 -0.9378 0.4443 4920TIP3 OH276268 4.180 1.288 9.628 -0.3322 0.1299 0.1348 4920TIP3 H176269 4.170 1.320 9.538 -2.3832 -0.5728 0.0778 4920TIP3 H276270 4.152 1.361 9.683 -0.1167 0.1739 0.1906 4921TIP3 OH276271 10.796 6.523 10.196 0.4567 -0.3170 -0.0663 4921TIP3 H176272 10.762 6.457 10.136 -0.4657 0.1524 -0.0803 4921TIP3 H276273 10.778 6.606 10.152 1.5730 -0.0426 -0.0365 4922TIP3 OH276274 7.992 8.122 9.790 -0.0669 -0.1269 0.2254 4922TIP3 H176275 8.074 8.139 9.743 0.6142 -2.0562 0.6177 4922TIP3 H276276 7.966 8.034 9.762 -1.7413 0.2347 0.5168 4923TIP3 OH276277 3.996 1.965 2.042 0.1982 -0.2732 0.0264 4923TIP3 H176278 3.927 1.921 1.992 0.3015 -1.2948 0.7676 4923TIP3 H276279 3.955 2.046 2.072 -0.3696 -0.4131 -0.3485 4924TIP3 OH276280 8.049 10.453 9.924 -0.0066 -0.7081 0.2855 4924TIP3 H176281 8.065 10.467 10.017 -2.1139 2.2611 0.3286 4924TIP3 H276282 8.126 10.488 9.880 -0.6796 1.6140 0.8509 4925TIP3 OH276283 8.832 8.100 10.796 0.2669 -0.2835 -0.2115 4925TIP3 H176284 8.898 8.033 10.811 0.1414 -1.1082 -2.7476 4925TIP3 H276285 8.877 8.183 10.812 1.6424 -0.8633 -0.8869 4926TIP3 OH276286 7.751 0.992 10.884 -0.5519 0.0576 0.5296 4926TIP3 H176287 7.750 0.954 10.972 -1.2322 -2.0892 -0.3480 4926TIP3 H276288 7.825 0.950 10.840 -0.8790 0.2829 -0.2633 4927TIP3 OH276289 0.160 1.002 9.478 -0.2113 0.3768 0.2730 4927TIP3 H176290 0.133 0.962 9.395 2.4574 -1.1129 0.0224 4927TIP3 H276291 0.194 0.929 9.530 0.1089 1.5995 1.8618 4928TIP3 OH276292 6.577 7.356 10.022 0.1240 -0.0451 -0.2743 4928TIP3 H176293 6.600 7.442 9.986 -0.1176 -0.3256 -1.1063 4928TIP3 H276294 6.546 7.305 9.947 -1.4765 -0.2775 0.4860 4929TIP3 OH276295 1.622 8.967 7.645 0.3096 -0.3051 0.5392 4929TIP3 H176296 1.607 9.012 7.562 1.3052 -0.1717 0.4230 4929TIP3 H276297 1.576 8.883 7.635 -0.8935 0.3393 0.4617 4930TIP3 OH276298 2.284 7.406 9.844 0.3219 -0.0876 0.1764 4930TIP3 H176299 2.292 7.501 9.856 0.8567 -0.0839 -0.1642 4930TIP3 H276300 2.339 7.387 9.768 -0.1788 -0.6057 -0.0561 4931TIP3 OH276301 9.775 4.672 7.549 -0.0225 -0.1840 0.3987 4931TIP3 H176302 9.802 4.608 7.483 0.1635 0.5657 -0.2729 4931TIP3 H276303 9.850 4.732 7.556 -0.1351 -0.1198 1.1184 4932TIP3 OH276304 4.413 5.296 5.219 -0.2778 -0.3361 -0.1646 4932TIP3 H176305 4.502 5.260 5.219 0.7758 1.9494 1.6797 4932TIP3 H276306 4.392 5.308 5.312 -2.1592 0.0388 -0.5892 4933TIP3 OH276307 9.061 5.341 9.253 -0.2381 -0.6021 -0.4194 4933TIP3 H176308 8.995 5.290 9.207 0.1310 -1.6744 0.2182 4933TIP3 H276309 9.010 5.394 9.316 -0.6191 -0.1348 -1.1035 4934TIP3 OH276310 11.414 2.439 3.233 -0.8381 -0.1853 -0.4481 4934TIP3 H176311 11.432 2.419 3.142 -1.3937 0.3178 -0.6794 4934TIP3 H276312 11.483 2.500 3.259 -1.0313 0.1492 -0.7167 4935TIP3 OH276313 0.949 3.186 1.728 0.8654 -0.3573 0.5383 4935TIP3 H176314 0.895 3.111 1.753 1.1999 -0.1603 1.9316 4935TIP3 H276315 0.995 3.157 1.650 0.6703 -1.4653 0.8117 4936TIP3 OH276316 1.488 6.120 9.250 0.0180 -0.0475 -0.5865 4936TIP3 H176317 1.452 6.038 9.285 -1.8108 0.1572 -1.8218 4936TIP3 H276318 1.545 6.094 9.179 -1.1033 -0.2662 -1.4329 4937TIP3 OH276319 1.994 11.741 7.728 0.3800 -0.2450 0.4140 4937TIP3 H176320 1.921 11.804 7.734 0.5965 0.1528 -0.8998 4937TIP3 H276321 1.952 11.656 7.716 0.1178 -0.1034 0.3217 4938TIP3 OH276322 2.848 3.137 2.319 0.4347 0.0179 0.5793 4938TIP3 H176323 2.824 3.165 2.230 -0.8208 -0.4377 0.7485 4938TIP3 H276324 2.896 3.055 2.306 0.5872 0.1479 0.3057 4939TIP3 OH276325 10.581 11.663 10.167 -0.0450 -0.2259 -0.7422 4939TIP3 H176326 10.580 11.576 10.129 -1.0404 0.1988 -1.7264 4939TIP3 H276327 10.492 11.696 10.156 -1.0393 -0.7664 3.6365 4940TIP3 OH276328 4.376 4.073 0.842 0.2530 0.3838 -0.0049 4940TIP3 H176329 4.353 3.981 0.857 1.6273 0.4452 3.2381 4940TIP3 H276330 4.414 4.074 0.754 -1.6561 -1.7131 -0.9589 4941TIP3 OH276331 0.604 6.646 1.310 0.6592 0.1036 -0.5218 4941TIP3 H176332 0.628 6.564 1.266 1.3798 0.4134 -0.7230 4941TIP3 H276333 0.686 6.695 1.315 -0.0225 1.4357 -1.7201 4942TIP3 OH276334 2.270 6.153 1.777 0.4575 0.4811 0.5388 4942TIP3 H176335 2.239 6.099 1.850 2.2988 1.5519 2.1905 4942TIP3 H276336 2.349 6.109 1.746 -1.6296 -1.4248 -2.6934 4943TIP3 OH276337 4.139 0.708 9.891 -0.5526 0.3686 -0.4781 4943TIP3 H176338 4.159 0.801 9.895 0.0415 0.2507 -0.5425 4943TIP3 H276339 4.104 0.694 9.803 -0.5107 0.5047 -0.5161 4944TIP3 OH276340 2.606 0.015 8.145 0.3104 -0.3947 -0.1860 4944TIP3 H176341 2.543 12.116 8.174 -1.7704 0.8730 -1.5795 4944TIP3 H276342 2.603 0.082 8.213 0.5721 -0.5647 -0.0022 4945TIP3 OH276343 11.706 2.674 9.176 0.4344 -0.4239 -0.2389 4945TIP3 H176344 11.649 2.677 9.100 2.2503 -1.3706 -1.7406 4945TIP3 H276345 11.782 2.622 9.147 2.6848 1.8430 1.1737 4946TIP3 OH276346 10.401 1.332 10.856 -0.2799 0.3944 0.1582 4946TIP3 H176347 10.316 1.294 10.834 0.6761 -2.5286 1.0982 4946TIP3 H276348 10.464 1.280 10.807 1.0857 1.7728 0.3804 4947TIP3 OH276349 5.850 5.928 8.324 -0.1787 0.3689 -0.4778 4947TIP3 H176350 5.848 5.953 8.417 -2.3311 0.6397 -0.5554 4947TIP3 H276351 5.941 5.901 8.309 0.1000 -0.2171 1.8360 4948TIP3 OH276352 7.500 8.918 0.371 -0.1154 -0.2861 -0.3571 4948TIP3 H176353 7.454 8.840 0.404 0.6275 -1.7399 -2.5855 4948TIP3 H276354 7.449 8.947 0.296 0.2409 0.7442 -0.2293 4949TIP3 OH276355 2.772 0.365 6.806 -0.0601 -0.4806 -0.2431 4949TIP3 H176356 2.817 0.311 6.871 -0.8253 -0.0996 0.6291 4949TIP3 H276357 2.788 0.455 6.836 -0.2197 -0.2915 -0.7252 4950TIP3 OH276358 6.504 1.978 3.697 0.4314 -0.2637 -0.1023 4950TIP3 H176359 6.599 1.989 3.699 0.5387 -1.0827 -0.5795 4950TIP3 H276360 6.478 2.012 3.611 0.1554 0.8911 0.4084 4951TIP3 OH276361 8.084 6.286 1.579 0.3306 0.1905 -0.2314 4951TIP3 H176362 8.166 6.335 1.582 -0.3828 1.3707 0.6354 4951TIP3 H276363 8.111 6.194 1.582 1.6568 0.5172 -1.0830 4952TIP3 OH276364 1.281 1.677 1.567 0.3150 0.3406 -0.0153 4952TIP3 H176365 1.282 1.600 1.624 -0.8370 0.1999 -0.1523 4952TIP3 H276366 1.275 1.641 1.479 -0.6737 0.5632 -0.0579 4953TIP3 OH276367 4.007 8.393 2.344 -0.1651 0.0841 0.1691 4953TIP3 H176368 3.946 8.325 2.314 -2.9563 2.9173 -1.1692 4953TIP3 H276369 4.082 8.385 2.286 -0.0911 -2.1535 0.4507 4954TIP3 OH276370 1.882 4.325 2.845 0.0781 0.0973 0.4441 4954TIP3 H176371 1.876 4.384 2.920 0.6573 -1.2225 1.5822 4954TIP3 H276372 1.929 4.248 2.878 -1.4312 -1.4176 -0.6975 4955TIP3 OH276373 0.913 9.731 2.201 0.1418 -0.0394 -0.4838 4955TIP3 H176374 0.910 9.682 2.119 -0.2253 0.9422 -1.0641 4955TIP3 H276375 1.004 9.762 2.207 0.7663 -1.8577 0.5592 4956TIP3 OH276376 12.050 3.044 10.156 -0.0936 0.0351 0.2734 4956TIP3 H176377 12.016 2.992 10.084 -0.4190 0.5638 0.0392 4956TIP3 H276378 12.115 3.102 10.116 -0.3012 0.3540 0.3907 4957TIP3 OH276379 3.748 1.816 1.104 0.1331 0.2470 -0.3293 4957TIP3 H176380 3.700 1.864 1.036 -2.1759 1.1221 1.7376 4957TIP3 H276381 3.721 1.725 1.093 -3.0393 0.8052 1.2983 4958TIP3 OH276382 2.847 0.303 2.823 0.0345 0.6664 0.4766 4958TIP3 H176383 2.850 0.222 2.771 -1.9601 1.0733 -0.3446 4958TIP3 H276384 2.826 0.274 2.912 -3.6338 0.3360 -0.3296 4959TIP3 OH276385 11.009 3.311 2.418 0.2543 0.0765 -0.6320 4959TIP3 H176386 10.999 3.405 2.437 0.2913 0.1726 -1.0783 4959TIP3 H276387 11.040 3.274 2.501 -2.9650 -0.1210 0.6303 4960TIP3 OH276388 0.531 2.238 1.323 -0.1394 -0.3162 0.5565 4960TIP3 H176389 0.573 2.306 1.270 1.0258 -1.4992 -0.1056 4960TIP3 H276390 0.448 2.220 1.279 0.8975 -1.4195 -1.0423 4961TIP3 OH276391 10.791 2.933 8.668 0.1370 0.3690 0.3270 4961TIP3 H176392 10.776 2.892 8.754 1.1401 1.8481 1.2462 4961TIP3 H276393 10.823 2.861 8.613 -0.6061 -0.6248 1.1552 4962TIP3 OH276394 8.829 5.654 7.518 -0.7999 -0.3835 -0.4087 4962TIP3 H176395 8.906 5.688 7.472 -0.4205 1.5166 1.4651 4962TIP3 H276396 8.770 5.624 7.448 0.9908 -0.5002 -1.9430 4963TIP3 OH276397 1.597 2.453 0.339 -0.0104 0.0115 -0.2161 4963TIP3 H176398 1.548 2.447 0.258 0.1258 2.6086 -0.5923 4963TIP3 H276399 1.598 2.547 0.360 1.1596 -0.4126 2.0328 4964TIP3 OH276400 6.885 9.361 7.873 -0.3085 -0.4137 -0.2228 4964TIP3 H176401 6.867 9.272 7.843 -1.9124 -0.8563 1.8774 4964TIP3 H276402 6.805 9.389 7.917 0.5699 1.6490 0.2133 4965TIP3 OH276403 5.531 3.761 2.523 -0.7724 0.1382 0.0200 4965TIP3 H176404 5.549 3.837 2.467 1.3060 1.3272 2.1362 4965TIP3 H276405 5.478 3.797 2.595 0.0559 -0.4435 0.9372 4966TIP3 OH276406 9.739 9.879 0.625 0.0475 0.3412 0.8763 4966TIP3 H176407 9.825 9.920 0.628 -0.4066 2.2749 -4.0547 4966TIP3 H276408 9.741 9.823 0.548 -2.2056 -2.2101 2.4980 4967TIP3 OH276409 11.973 2.453 1.158 0.6113 -0.4224 -0.3788 4967TIP3 H176410 11.997 2.466 1.250 1.4740 0.3442 -0.6923 4967TIP3 H276411 12.003 2.533 1.114 -1.3583 -0.0131 -1.0442 4968TIP3 OH276412 10.439 11.589 8.536 -0.8773 0.4263 -0.0154 4968TIP3 H176413 10.520 11.613 8.582 -0.6714 0.7750 -0.5556 4968TIP3 H276414 10.451 11.621 8.447 -1.1719 -0.4686 -0.3924 4969TIP3 OH276415 11.566 11.165 9.942 -0.4277 -0.0107 0.1368 4969TIP3 H176416 11.543 11.138 9.853 -0.0964 -2.1166 0.6319 4969TIP3 H276417 11.494 11.134 9.996 0.7306 -1.4801 0.9423 4970TIP3 OH276418 5.583 4.464 2.609 -0.1899 0.2724 -0.0045 4970TIP3 H176419 5.553 4.554 2.601 -0.5157 0.3671 1.8268 4970TIP3 H276420 5.623 4.459 2.696 0.3324 -1.2080 -0.2943 4971TIP3 OH276421 9.668 5.617 2.978 -0.2662 -0.7187 -0.6149 4971TIP3 H176422 9.589 5.634 2.926 0.3345 1.1965 -0.9583 4971TIP3 H276423 9.701 5.533 2.945 -0.6364 -0.1951 -2.4108 4972TIP3 OH276424 5.133 2.748 1.688 -0.4966 0.1587 0.0334 4972TIP3 H176425 5.067 2.808 1.654 1.6667 1.2505 -2.6246 4972TIP3 H276426 5.172 2.795 1.763 0.3425 1.6470 -1.2639 4973TIP3 OH276427 8.369 8.778 10.371 -0.6917 0.6787 -0.1258 4973TIP3 H176428 8.327 8.781 10.285 -1.5655 1.2555 0.3095 4973TIP3 H276429 8.342 8.694 10.408 -2.3375 1.4732 0.5636 4974TIP3 OH276430 5.864 4.122 2.837 0.2094 0.5296 0.1234 4974TIP3 H176431 5.947 4.170 2.842 0.7619 -0.2835 -0.7312 4974TIP3 H276432 5.831 4.121 2.927 2.8170 -1.9775 1.2186 4975TIP3 OH276433 5.080 4.590 10.826 -0.2742 -0.2612 0.0112 4975TIP3 H176434 5.103 4.502 10.856 0.9224 0.8496 2.7115 4975TIP3 H276435 5.074 4.642 10.907 -1.2353 2.0826 -1.4603 4976TIP3 OH276436 9.826 6.929 9.102 0.1189 -0.1461 -0.5772 4976TIP3 H176437 9.910 6.889 9.127 -0.4553 -2.8799 -2.5762 4976TIP3 H276438 9.760 6.880 9.152 -0.5956 -1.7065 -2.9118 4977TIP3 OH276439 11.311 0.064 10.952 0.1434 0.2717 -0.0628 4977TIP3 H176440 11.272 0.021 10.876 1.4422 1.0294 -1.2246 4977TIP3 H276441 11.349 0.145 10.917 -0.4095 1.3435 1.6595 4978TIP3 OH276442 7.321 9.794 1.076 -0.2403 0.3232 0.1072 4978TIP3 H176443 7.371 9.830 1.149 -1.0609 0.7822 0.4471 4978TIP3 H276444 7.377 9.724 1.042 0.0232 -0.1084 1.3634 4979TIP3 OH276445 5.893 5.949 0.338 -0.5059 -0.0532 -0.0873 4979TIP3 H176446 5.813 5.994 0.365 -0.3981 0.9226 -1.2913 4979TIP3 H276447 5.881 5.933 0.244 1.0593 0.9302 -0.4993 4980TIP3 OH276448 6.898 11.163 1.430 -0.0288 -0.2044 -0.0495 4980TIP3 H176449 6.915 11.121 1.514 0.5164 2.2937 1.1899 4980TIP3 H276450 6.984 11.179 1.392 0.1856 3.6784 1.6528 4981TIP3 OH276451 12.077 7.618 8.223 -0.4228 0.4379 0.0385 4981TIP3 H176452 12.060 7.707 8.192 0.0872 0.7961 0.7426 4981TIP3 H276453 12.000 7.595 8.274 0.3861 1.3938 1.7905 4982TIP3 OH276454 8.996 0.436 0.111 0.5083 -0.0233 -0.4588 4982TIP3 H176455 8.955 0.392 0.186 2.9969 0.0907 1.0907 4982TIP3 H276456 9.076 0.386 0.095 1.0509 1.1845 -1.7148 4983TIP3 OH276457 0.165 8.710 2.774 -0.2895 0.3196 -0.1436 4983TIP3 H176458 0.206 8.717 2.861 -2.1137 -1.3115 0.9398 4983TIP3 H276459 0.072 8.696 2.793 -0.3982 -2.8568 -2.1982 4984TIP3 OH276460 8.843 4.287 0.312 0.4789 -0.3821 0.0165 4984TIP3 H176461 8.847 4.196 0.282 1.1781 0.0596 -1.2598 4984TIP3 H276462 8.934 4.312 0.326 0.3417 0.3594 -0.3753 4985TIP3 OH276463 6.603 11.419 3.629 -0.1247 -0.1609 0.0057 4985TIP3 H176464 6.655 11.341 3.649 -1.9750 -1.4739 -0.0363 4985TIP3 H276465 6.567 11.446 3.714 1.0824 1.1235 0.1395 4986TIP3 OH276466 4.001 12.168 2.095 -0.0791 0.4522 0.5207 4986TIP3 H176467 3.916 0.044 2.097 -0.0120 0.6152 -0.2135 4986TIP3 H276468 4.021 12.157 2.002 0.7788 0.5613 0.6866 4987TIP3 OH276469 0.194 3.390 2.650 0.6881 -0.4728 0.4965 4987TIP3 H176470 0.204 3.481 2.678 1.3982 -0.1035 -0.8300 4987TIP3 H276471 0.104 3.367 2.673 0.4909 0.5733 0.8309 4988TIP3 OH276472 6.409 5.376 9.281 0.0988 -0.6162 0.6323 4988TIP3 H176473 6.464 5.390 9.358 -1.0633 0.5451 1.3017 4988TIP3 H276474 6.383 5.285 9.286 0.0775 -0.5672 1.5969 4989TIP3 OH276475 2.050 2.381 2.771 -0.0019 -0.0521 -0.6888 4989TIP3 H176476 2.140 2.394 2.799 -0.5112 0.5933 0.7266 4989TIP3 H276477 2.020 2.468 2.745 -0.5920 -0.0273 0.0438 4990TIP3 OH276478 11.673 1.549 7.897 -0.3385 0.2150 -0.1649 4990TIP3 H176479 11.625 1.542 7.815 2.0214 1.8560 -1.8250 4990TIP3 H276480 11.621 1.608 7.950 -0.9010 0.7804 -1.3102 4991TIP3 OH276481 8.812 3.880 2.649 -0.3427 -0.6270 0.4277 4991TIP3 H176482 8.731 3.906 2.606 -0.1601 -0.1629 0.3586 4991TIP3 H276483 8.881 3.918 2.595 -0.1230 0.7517 1.6198 4992TIP3 OH276484 0.417 2.296 8.165 0.0997 0.2790 -0.0619 4992TIP3 H176485 0.347 2.253 8.116 -0.1730 1.2478 -0.5467 4992TIP3 H276486 0.405 2.268 8.255 0.8296 -1.8510 -0.5616 4993TIP3 OH276487 10.274 1.858 2.038 0.0011 -0.0962 -0.1575 4993TIP3 H176488 10.327 1.929 2.000 2.5004 -1.1764 1.0482 4993TIP3 H276489 10.185 1.894 2.041 0.4299 1.5411 -3.0337 4994TIP3 OH276490 0.394 3.888 10.548 -0.2154 0.3446 -0.1818 4994TIP3 H176491 0.325 3.837 10.505 -0.3225 0.7217 -0.4760 4994TIP3 H276492 0.352 3.923 10.627 -0.2179 0.1808 -0.1117 4995TIP3 OH276493 8.134 1.543 3.048 -0.0676 0.4147 -0.3755 4995TIP3 H176494 8.088 1.571 3.127 0.2491 -1.7422 0.6486 4995TIP3 H276495 8.184 1.620 3.020 -0.4129 1.3039 1.3536 4996TIP3 OH276496 2.887 7.505 1.935 -0.6626 -0.0179 0.2449 4996TIP3 H176497 2.800 7.539 1.915 -0.7724 -0.2724 0.2967 4996TIP3 H276498 2.917 7.560 2.008 -1.3581 -0.8486 1.1777 4997TIP3 OH276499 12.155 1.123 8.599 0.7031 -0.2997 -0.0953 4997TIP3 H176500 12.116 1.072 8.669 -0.0553 1.2938 0.6936 4997TIP3 H276501 12.086 1.131 8.533 0.7518 -0.1213 -0.1237 4998TIP3 OH276502 3.571 4.670 2.707 0.1373 -0.2238 -1.2037 4998TIP3 H176503 3.485 4.645 2.674 -0.4041 -0.9107 0.5653 4998TIP3 H276504 3.613 4.587 2.728 1.1800 0.1144 -1.9021 4999TIP3 OH276505 5.770 1.431 3.815 0.7273 -0.1917 0.5784 4999TIP3 H176506 5.825 1.420 3.893 -0.3944 3.9758 2.2595 4999TIP3 H276507 5.821 1.486 3.757 0.4340 -0.9064 -0.3804 5000TIP3 OH276508 4.463 6.629 9.209 0.4226 0.3260 -0.0614 5000TIP3 H176509 4.475 6.604 9.301 1.7524 -3.4266 -1.0677 5000TIP3 H276510 4.380 6.587 9.184 0.6703 0.3080 -0.8720 5001TIP3 OH276511 9.105 4.889 0.502 -0.3815 -0.2810 0.3486 5001TIP3 H176512 9.122 4.803 0.465 0.4224 -0.0840 0.2383 5001TIP3 H276513 9.186 4.913 0.546 -0.1162 0.9998 -0.7732 5002TIP3 OH276514 3.199 4.574 0.431 -0.7205 -0.2522 -0.6505 5002TIP3 H176515 3.246 4.643 0.478 -1.4832 0.6672 -1.2051 5002TIP3 H276516 3.143 4.620 0.369 -2.9208 -1.2500 0.4766 5003TIP3 OH276517 1.081 8.877 3.317 0.0565 0.4202 -0.5405 5003TIP3 H176518 1.044 8.843 3.236 -0.2964 2.1265 -1.1308 5003TIP3 H276519 1.034 8.831 3.387 -1.3558 0.6991 -1.2892 5004TIP3 OH276520 3.927 5.301 0.050 0.2252 0.0923 -0.4850 5004TIP3 H176521 4.000 5.305 0.111 -0.3109 -1.4533 0.3036 5004TIP3 H276522 3.968 5.282 11.033 0.8760 1.2248 -0.4504 5005TIP3 OH276523 3.737 7.786 9.499 0.6358 0.2773 0.3358 5005TIP3 H176524 3.823 7.757 9.469 1.1016 1.4337 0.5291 5005TIP3 H276525 3.712 7.856 9.439 0.1153 0.3847 0.6692 5006TIP3 OH276526 11.011 11.566 0.295 -0.0805 -0.5079 -0.2573 5006TIP3 H176527 10.961 11.518 0.229 -0.6887 -1.5965 0.9595 5006TIP3 H276528 10.964 11.551 0.377 1.9969 -1.2536 0.8680 5007TIP3 OH276529 2.444 7.288 0.899 -0.6534 0.3090 -0.5137 5007TIP3 H176530 2.500 7.287 0.821 -1.5249 0.2642 -1.1579 5007TIP3 H276531 2.377 7.222 0.881 -0.3235 -0.3766 0.6955 5008TIP3 OH276532 11.520 4.070 0.290 0.0459 -0.4957 0.0775 5008TIP3 H176533 11.574 4.070 0.369 -0.8878 -2.4892 0.8142 5008TIP3 H276534 11.430 4.067 0.323 -0.4446 0.5574 -1.0918 5009TIP3 OH276535 7.713 4.712 0.503 -0.2181 0.0476 0.1304 5009TIP3 H176536 7.717 4.784 0.439 -0.7972 -1.1639 -1.3283 5009TIP3 H276537 7.715 4.756 0.588 -1.9284 1.9181 -0.6902 5010TIP3 OH276538 11.297 0.315 8.718 -0.0813 -0.3753 0.1211 5010TIP3 H176539 11.302 0.245 8.784 2.8943 -0.6918 -0.2975 5010TIP3 H276540 11.249 0.276 8.645 -1.2837 -0.8467 1.1308 5011TIP3 OH276541 6.863 1.348 2.065 0.2687 -0.5808 0.4457 5011TIP3 H176542 6.783 1.309 2.029 1.4080 -1.8377 -0.8422 5011TIP3 H276543 6.838 1.376 2.154 -1.5450 -1.0421 0.1274 5012TIP3 OH276544 10.248 6.909 8.470 0.0959 0.0846 -0.1043 5012TIP3 H176545 10.220 6.828 8.426 -0.8754 0.2310 0.2187 5012TIP3 H276546 10.242 6.889 8.563 -1.8936 1.0398 0.0373 5013TIP3 OH276547 9.225 2.296 1.663 -0.0297 -0.0079 -0.2271 5013TIP3 H176548 9.204 2.252 1.581 0.8707 0.7444 -0.8854 5013TIP3 H276549 9.275 2.373 1.636 -0.0046 0.4255 1.0119 5014TIP3 OH276550 7.796 4.619 1.367 -0.0107 -0.4831 -0.4076 5014TIP3 H176551 7.810 4.650 1.456 1.1708 0.5113 -0.8988 5014TIP3 H276552 7.882 4.585 1.340 -0.7232 -2.1844 -0.6583 5015TIP3 OH276553 11.858 5.516 2.802 0.2724 -0.5317 0.2757 5015TIP3 H176554 11.769 5.528 2.835 -0.2695 -0.2992 -1.1879 5015TIP3 H276555 11.909 5.586 2.844 -0.5701 0.2804 -0.0252 5016TIP3 OH276556 1.473 10.216 8.771 -0.1761 -0.0493 -0.2051 5016TIP3 H176557 1.482 10.263 8.854 -1.6727 -0.7267 0.3756 5016TIP3 H276558 1.443 10.129 8.796 0.8527 -0.7759 -1.3780 5017TIP3 OH276559 9.979 9.119 2.497 -0.5168 0.4941 -0.2461 5017TIP3 H176560 10.021 9.033 2.507 0.1526 0.9087 0.6578 5017TIP3 H276561 10.018 9.173 2.566 -1.3762 1.3584 -0.4151 5018TIP3 OH276562 10.273 0.780 1.127 0.2856 -0.5459 -0.5486 5018TIP3 H176563 10.180 0.783 1.105 0.3716 -0.8923 -0.9782 5018TIP3 H276564 10.314 0.736 1.052 0.7716 -0.5411 -0.2903 5019TIP3 OH276565 5.547 7.276 2.697 -0.4447 0.0509 -0.1425 5019TIP3 H176566 5.543 7.200 2.640 0.1089 0.6263 -0.9777 5019TIP3 H276567 5.578 7.347 2.641 -2.2363 1.2367 0.2608 5020TIP3 OH276568 7.613 4.361 3.597 0.1764 -0.2390 0.1151 5020TIP3 H176569 7.588 4.413 3.521 -0.5458 0.2203 0.6471 5020TIP3 H276570 7.533 4.312 3.619 1.2524 -2.8511 -1.3350 5021TIP3 OH276571 2.079 1.835 1.499 -0.3481 -0.1758 -0.3347 5021TIP3 H176572 2.004 1.891 1.520 -0.9020 -0.0329 -2.5276 5021TIP3 H276573 2.073 1.820 1.405 0.8561 -2.4242 -0.1176 5022TIP3 OH276574 12.052 8.702 10.828 -0.9647 -0.2105 0.4675 5022TIP3 H176575 12.125 8.671 10.773 -1.6350 0.5412 -0.8787 5022TIP3 H276576 12.062 8.652 10.909 -0.6332 -2.2644 -0.7415 5023TIP3 OH276577 9.670 8.298 9.564 0.2725 -0.6801 0.0794 5023TIP3 H176578 9.705 8.210 9.553 0.8624 -0.3468 -0.8455 5023TIP3 H276579 9.730 8.354 9.515 0.1152 0.2900 0.9532 5024TIP3 OH276580 0.880 10.887 10.968 -0.0430 -0.3728 0.2776 5024TIP3 H176581 0.957 10.913 11.019 -0.5124 0.0952 0.7525 5024TIP3 H276582 0.910 10.889 10.878 1.1030 -2.2068 0.5628 5025TIP3 OH276583 2.604 0.076 0.998 0.2081 -0.0505 -0.0163 5025TIP3 H176584 2.509 0.077 1.003 0.2071 3.4308 1.6025 5025TIP3 H276585 2.625 0.128 0.921 0.7911 0.9422 0.7988 5026TIP3 OH276586 6.203 10.091 8.782 0.0517 -0.4478 -0.6771 5026TIP3 H176587 6.124 10.038 8.772 -0.3722 -0.3848 1.6831 5026TIP3 H276588 6.257 10.042 8.844 0.5801 0.8566 -0.0594 5027TIP3 OH276589 11.759 10.287 7.943 0.4827 -0.5311 0.1209 5027TIP3 H176590 11.850 10.315 7.939 0.5007 -0.4323 0.9670 5027TIP3 H276591 11.756 10.208 7.889 1.2275 -0.9281 0.6385 5028TIP3 OH276592 1.860 1.112 2.890 -0.3406 -0.5600 -0.0893 5028TIP3 H176593 1.954 1.119 2.912 -0.5024 0.4056 0.3728 5028TIP3 H276594 1.853 1.030 2.842 0.7911 -0.5254 -0.3537 5029TIP3 OH276595 11.307 9.427 2.310 0.2084 -0.6979 -0.4518 5029TIP3 H176596 11.396 9.397 2.329 0.7470 1.0526 -0.0713 5029TIP3 H276597 11.274 9.460 2.393 -0.8331 -1.3395 -0.5882 5030TIP3 OH276598 5.736 1.982 8.176 -0.3593 -0.3807 0.1624 5030TIP3 H176599 5.780 1.914 8.227 -1.3588 1.0285 3.0856 5030TIP3 H276600 5.806 2.018 8.120 0.9230 -1.6741 0.8638 5031TIP3 OH276601 3.736 11.520 9.744 0.2439 0.3877 -0.6104 5031TIP3 H176602 3.645 11.542 9.762 0.5749 0.2178 1.5694 5031TIP3 H276603 3.784 11.602 9.754 0.4117 0.3391 -1.0107 5032TIP3 OH276604 0.177 1.685 1.943 0.1202 -0.0927 -0.0613 5032TIP3 H176605 0.249 1.636 1.905 2.3177 2.7390 0.0665 5032TIP3 H276606 0.199 1.777 1.925 -2.0443 1.0311 2.3888 5033TIP3 OH276607 3.619 0.023 1.890 0.0209 -0.1480 -0.2584 5033TIP3 H176608 3.650 0.108 1.921 -1.2059 1.1462 -2.3434 5033TIP3 H276609 3.524 0.034 1.880 -0.0129 -1.3712 -1.6393 5034TIP3 OH276610 1.195 4.199 0.679 0.3152 -0.2673 -0.1474 5034TIP3 H176611 1.254 4.129 0.650 0.5104 0.2834 -1.1032 5034TIP3 H276612 1.253 4.272 0.699 0.0878 -0.2767 0.5716 5035TIP3 OH276613 7.708 2.331 7.936 0.0154 -0.2804 0.5545 5035TIP3 H176614 7.616 2.308 7.923 -0.0956 0.6947 -0.5015 5035TIP3 H276615 7.713 2.358 8.028 -1.3664 2.1251 0.0227 5036TIP3 OH276616 7.795 0.615 1.832 -0.1155 -0.1835 -0.1010 5036TIP3 H176617 7.796 0.681 1.900 -0.4640 -1.2418 0.9596 5036TIP3 H276618 7.772 0.533 1.877 -2.0710 -0.6211 -1.7221 5037TIP3 OH276619 3.208 9.676 8.215 0.6745 -0.2604 -0.1399 5037TIP3 H176620 3.279 9.739 8.200 -0.9537 1.6684 -0.1286 5037TIP3 H276621 3.204 9.666 8.310 -0.0290 0.8093 -0.0491 5038TIP3 OH276622 11.261 5.035 9.400 0.3696 0.4162 -0.1992 5038TIP3 H176623 11.200 5.087 9.348 0.3338 0.3608 -0.2120 5038TIP3 H276624 11.240 5.056 9.491 -1.5631 -1.6814 -0.0584 5039TIP3 OH276625 3.321 3.513 1.453 0.0657 -1.2684 0.0310 5039TIP3 H176626 3.308 3.458 1.530 -0.6995 -0.4262 0.5258 5039TIP3 H276627 3.416 3.523 1.447 0.1560 -1.7397 0.5830 5040TIP3 OH276628 8.271 9.470 8.611 0.3736 -0.2969 0.6496 5040TIP3 H176629 8.233 9.432 8.690 2.1690 -0.7086 1.3664 5040TIP3 H276630 8.339 9.530 8.643 0.6322 0.1046 -0.5648 5041TIP3 OH276631 3.907 12.001 10.482 0.3134 -0.4094 0.0275 5041TIP3 H176632 3.848 12.070 10.451 2.0296 0.7142 -0.9017 5041TIP3 H276633 3.948 12.039 10.560 0.6841 -0.6872 -0.0286 5042TIP3 OH276634 5.780 6.315 0.786 -0.5660 -0.0149 0.0557 5042TIP3 H176635 5.786 6.335 0.880 0.0656 -0.3808 0.1014 5042TIP3 H276636 5.711 6.249 0.780 -0.3454 -0.2697 0.3113 5043TIP3 OH276637 8.437 9.842 10.995 0.0903 -0.2169 -0.4839 5043TIP3 H176638 8.395 9.858 0.012 -1.4074 -0.4902 -1.1293 5043TIP3 H276639 8.378 9.883 10.931 1.8311 1.1197 -1.3357 5044TIP3 OH276640 2.151 4.737 1.592 -0.0668 0.5673 0.0647 5044TIP3 H176641 2.109 4.794 1.528 -1.1068 -1.4565 -1.1337 5044TIP3 H276642 2.122 4.772 1.677 -1.5221 1.1878 -0.6569 5045TIP3 OH276643 4.080 11.793 3.293 0.0905 0.0089 -0.0043 5045TIP3 H176644 4.077 11.716 3.236 0.3752 0.9429 -1.3147 5045TIP3 H276645 4.003 11.845 3.268 0.2059 0.4200 0.4830 5046TIP3 OH276646 0.318 7.017 7.094 0.1083 -0.4509 0.7296 5046TIP3 H176647 0.412 7.013 7.075 0.1905 -1.5325 1.2841 5046TIP3 H276648 0.276 7.007 7.009 0.4795 1.1551 0.3184 5047TIP3 OH276649 10.687 3.248 2.947 -0.1438 0.1092 0.2226 5047TIP3 H176650 10.604 3.290 2.971 -0.6853 -2.0493 2.6127 5047TIP3 H276651 10.674 3.219 2.857 -1.3793 1.1396 0.0363 5048TIP3 OH276652 8.871 1.828 10.629 0.7068 0.6189 0.3140 5048TIP3 H176653 8.785 1.867 10.612 0.8025 0.7765 0.1813 5048TIP3 H276654 8.882 1.833 10.724 0.5079 0.4641 0.3453 5049TIP3 OH276655 0.003 5.579 1.845 0.5325 -0.2940 0.3548 5049TIP3 H176656 12.093 5.535 1.879 1.2624 -1.6921 0.3110 5049TIP3 H276657 12.140 5.630 1.770 -0.6139 0.5655 1.3756 5050TIP3 OH276658 7.880 5.786 0.199 0.1753 -0.3099 -0.0803 5050TIP3 H176659 7.785 5.780 0.209 0.1171 -0.0184 -0.4567 5050TIP3 H276660 7.912 5.805 0.287 -0.0206 -1.4402 0.2550 5051TIP3 OH276661 2.005 8.078 10.586 -0.4708 -0.3230 -0.0403 5051TIP3 H176662 1.975 8.147 10.645 1.8832 1.2825 -0.5706 5051TIP3 H276663 2.089 8.050 10.622 0.8370 0.4021 -2.2891 5052TIP3 OH276664 4.208 1.305 8.243 -0.4115 -0.3304 0.1448 5052TIP3 H176665 4.285 1.250 8.256 -1.5211 -1.8315 0.6743 5052TIP3 H276666 4.240 1.395 8.255 1.2642 -0.9019 0.1974 5053TIP3 OH276667 9.859 7.379 2.586 -0.6611 -0.1482 -0.0794 5053TIP3 H176668 9.919 7.307 2.566 1.2153 1.5247 -0.7233 5053TIP3 H276669 9.772 7.339 2.579 0.1669 -1.7483 -3.0879 5054TIP3 OH276670 1.064 6.429 10.783 -0.0220 0.0465 -0.0239 5054TIP3 H176671 1.007 6.503 10.804 2.0459 1.5943 0.5028 5054TIP3 H276672 1.081 6.438 10.689 -0.6519 -0.4423 -0.1905 5055TIP3 OH276673 2.137 0.524 2.780 -0.4790 0.1743 0.1062 5055TIP3 H176674 2.123 0.618 2.769 1.9851 0.5833 -0.0856 5055TIP3 H276675 2.172 0.515 2.869 -3.5236 -0.9983 1.3096 5056TIP3 OH276676 5.514 8.598 2.471 0.0001 -0.2165 -0.2895 5056TIP3 H176677 5.546 8.610 2.560 0.2989 1.1940 -0.5607 5056TIP3 H276678 5.427 8.559 2.481 1.0587 -2.5726 0.5100 5057TIP3 OH276679 0.316 3.035 0.990 -0.3691 -0.0921 0.3680 5057TIP3 H176680 0.272 2.988 1.061 -0.9375 -0.0798 0.0296 5057TIP3 H276681 0.300 2.981 0.912 2.2164 -1.3534 0.6157 5058TIP3 OH276682 1.065 6.887 7.194 -0.5836 -0.3537 -0.6468 5058TIP3 H176683 1.012 6.907 7.117 0.0491 0.8706 -0.8068 5058TIP3 H276684 1.047 6.795 7.213 -1.8606 -0.2819 -1.3761 5059TIP3 OH276685 9.447 6.622 2.067 0.6265 0.2520 0.2246 5059TIP3 H176686 9.470 6.568 1.991 -0.0451 0.2288 0.0351 5059TIP3 H276687 9.366 6.666 2.042 0.4680 0.3427 0.8749 5060TIP3 OH276688 0.618 10.308 0.408 -0.4750 0.1991 -0.6083 5060TIP3 H176689 0.535 10.354 0.410 0.3031 1.6696 -1.0123 5060TIP3 H276690 0.646 10.306 0.500 -1.4266 -1.2622 -0.3117 5061TIP3 OH276691 10.319 10.536 2.828 -0.1855 0.2599 0.4459 5061TIP3 H176692 10.289 10.613 2.875 -1.3251 -0.1697 0.4590 5061TIP3 H276693 10.256 10.526 2.756 -0.8021 -1.3493 1.1600 5062TIP3 OH276694 9.572 3.232 8.016 -0.3934 -0.2135 0.0252 5062TIP3 H176695 9.501 3.249 8.077 0.0591 1.4392 0.1237 5062TIP3 H276696 9.573 3.137 8.007 -2.9119 -0.2754 -0.3396 5063TIP3 OH276697 6.548 4.774 1.725 0.0423 0.2733 0.4517 5063TIP3 H176698 6.617 4.754 1.788 0.6788 0.3826 -0.1976 5063TIP3 H276699 6.495 4.842 1.768 0.2678 0.1112 0.9994 5064TIP3 OH276700 3.176 5.493 1.296 0.3813 -0.0505 0.5630 5064TIP3 H176701 3.184 5.437 1.373 -0.9742 1.3812 1.8177 5064TIP3 H276702 3.087 5.476 1.263 0.5847 0.0995 -0.0896 5065TIP3 OH276703 9.783 2.169 7.483 -0.4484 -0.5980 -0.1176 5065TIP3 H176704 9.833 2.236 7.437 0.3589 -0.4491 0.9623 5065TIP3 H276705 9.779 2.199 7.573 0.2817 -2.1849 0.4804 5066TIP3 OH276706 3.342 7.799 9.332 0.1549 0.2724 0.6572 5066TIP3 H176707 3.373 7.861 9.398 -0.9659 0.2817 1.1986 5066TIP3 H276708 3.248 7.793 9.347 0.0150 -0.4047 -0.3782 5067TIP3 OH276709 0.930 10.402 10.829 -0.0905 0.3454 -0.3753 5067TIP3 H176710 0.875 10.325 10.847 -0.7194 0.9911 0.5678 5067TIP3 H276711 1.000 10.397 10.894 0.4922 0.0013 -1.0126 5068TIP3 OH276712 8.318 1.660 9.065 0.4762 0.2485 0.5415 5068TIP3 H176713 8.378 1.694 8.999 -0.4833 -1.9944 -1.6588 5068TIP3 H276714 8.374 1.614 9.127 1.2242 0.1307 -0.2052 5069TIP3 OH276715 4.467 9.530 8.841 0.1562 -0.4358 0.2164 5069TIP3 H176716 4.514 9.591 8.898 0.3287 1.4338 -1.7964 5069TIP3 H276717 4.536 9.481 8.796 0.0321 -1.4984 1.1583 5070TIP3 OH276718 1.493 11.239 1.468 0.6662 0.4187 -0.1323 5070TIP3 H176719 1.551 11.275 1.401 -0.7047 1.1356 -0.9824 5070TIP3 H276720 1.533 11.156 1.492 1.3412 0.2646 -1.6691 5071TIP3 OH276721 7.942 11.882 2.515 -0.5124 0.1368 -0.0071 5071TIP3 H176722 7.885 11.845 2.582 -0.5552 -0.4443 -0.3594 5071TIP3 H276723 7.921 11.975 2.514 0.0159 0.2892 1.3014 5072TIP3 OH276724 2.735 0.289 8.649 -0.1046 0.3654 -0.1324 5072TIP3 H176725 2.828 0.284 8.625 -0.3921 0.3289 -1.3218 5072TIP3 H276726 2.731 0.356 8.717 0.8203 0.2074 0.0921 5073TIP3 OH276727 1.030 5.014 1.729 -0.3558 0.0117 0.5335 5073TIP3 H176728 0.972 4.985 1.800 0.0018 -1.7256 0.1707 5073TIP3 H276729 1.117 5.016 1.769 -0.0704 -1.5119 0.0410 5074TIP3 OH276730 6.307 6.015 0.216 0.4308 0.0510 -0.7122 5074TIP3 H176731 6.380 6.061 0.258 0.2044 -0.7340 0.5885 5074TIP3 H276732 6.229 6.059 0.248 0.0893 -2.2672 2.0920 5075TIP3 OH276733 6.980 3.745 8.527 -0.1895 0.0112 0.5431 5075TIP3 H176734 6.915 3.708 8.587 -2.0054 0.6092 -0.9335 5075TIP3 H276735 6.962 3.839 8.527 1.7991 0.4413 1.3175 5076TIP3 OH276736 11.214 7.284 8.704 0.0995 0.5584 0.5990 5076TIP3 H176737 11.198 7.318 8.792 1.1061 -1.0837 1.4640 5076TIP3 H276738 11.309 7.280 8.697 0.0194 -0.5290 -0.0683 5077TIP3 OH276739 2.788 8.307 10.841 -0.2483 0.2334 -0.2930 5077TIP3 H176740 2.778 8.212 10.837 1.2841 -0.0493 1.2561 5077TIP3 H276741 2.778 8.336 10.750 0.6948 -1.5853 -1.0361 5078TIP3 OH276742 3.920 0.402 8.619 0.0975 0.0774 0.4606 5078TIP3 H176743 3.996 0.403 8.677 0.8809 1.3616 -0.5411 5078TIP3 H276744 3.864 0.333 8.655 2.1240 -1.5713 0.7109 5079TIP3 OH276745 2.192 4.214 0.891 0.1544 -0.1187 -0.2981 5079TIP3 H176746 2.235 4.213 0.805 -0.3051 -1.8630 -0.5612 5079TIP3 H276747 2.108 4.170 0.876 -1.1174 1.8687 0.5236 5080TIP3 OH276748 1.114 10.076 1.457 0.2038 -0.4777 -0.2588 5080TIP3 H176749 1.140 10.162 1.488 0.2103 0.2889 -2.2725 5080TIP3 H276750 1.092 10.027 1.537 -1.2818 1.8417 0.8451 5081TIP3 OH276751 3.787 10.119 3.263 -0.0557 -0.0338 -0.2441 5081TIP3 H176752 3.712 10.080 3.218 -1.6122 0.2963 1.9111 5081TIP3 H276753 3.755 10.202 3.298 1.4787 0.3706 0.3134 5082TIP3 OH276754 11.207 3.869 10.108 -0.0430 0.1549 -0.1693 5082TIP3 H176755 11.199 3.919 10.027 1.2220 -1.5872 -1.4478 5082TIP3 H276756 11.164 3.786 10.090 -0.9616 0.2288 1.4573 5083TIP3 OH276757 10.271 2.380 9.766 -0.1426 0.7335 -0.2457 5083TIP3 H176758 10.364 2.389 9.782 -0.4845 1.7547 1.3709 5083TIP3 H276759 10.256 2.426 9.683 0.9111 -0.3005 -1.0369 5084TIP3 OH276760 10.747 3.465 7.579 0.5563 0.7087 -0.0443 5084TIP3 H176761 10.677 3.527 7.560 -1.0831 -0.7717 0.8869 5084TIP3 H276762 10.807 3.514 7.636 -0.4534 1.5875 0.3010 5085TIP3 OH276763 1.901 4.653 7.442 0.0924 -0.5736 0.1699 5085TIP3 H176764 1.950 4.571 7.433 1.0385 0.0390 -0.4523 5085TIP3 H276765 1.820 4.638 7.394 0.5018 -0.9610 -0.4086 5086TIP3 OH276766 5.112 2.131 1.306 -0.1934 -0.1340 -0.1015 5086TIP3 H176767 5.137 2.163 1.220 1.7131 0.2308 0.5324 5086TIP3 H276768 5.048 2.062 1.289 -1.5299 1.3967 -1.6652 5087TIP3 OH276769 8.438 3.952 8.064 -0.2061 -0.3858 0.2205 5087TIP3 H176770 8.367 4.017 8.074 0.2650 -0.0928 2.0197 5087TIP3 H276771 8.398 3.869 8.089 -0.9461 -0.9584 -2.5578 5088TIP3 OH276772 6.126 6.370 10.687 0.1299 -0.0360 0.1645 5088TIP3 H176773 6.203 6.338 10.735 0.4770 0.3039 -0.1607 5088TIP3 H276774 6.162 6.404 10.604 -0.3135 0.5268 0.1967 5089TIP3 OH276775 7.499 10.781 9.743 -0.0974 0.1347 0.1278 5089TIP3 H176776 7.408 10.809 9.758 0.1440 1.3147 -0.5852 5089TIP3 H276777 7.545 10.859 9.715 1.3776 -0.2412 1.3307 5090TIP3 OH276778 0.164 11.885 2.268 0.0821 -0.2023 0.2352 5090TIP3 H176779 0.111 11.964 2.274 -0.7484 -0.6743 -0.6338 5090TIP3 H276780 0.169 11.866 2.175 -0.4584 -1.6465 0.4748 5091TIP3 OH276781 0.650 4.791 10.532 -0.1483 -0.1829 0.3169 5091TIP3 H176782 0.695 4.861 10.578 0.8173 -0.8701 0.4422 5091TIP3 H276783 0.704 4.774 10.454 -0.9937 -0.0080 -0.3272 5092TIP3 OH276784 10.142 6.342 8.454 0.1014 -0.0691 -0.1194 5092TIP3 H176785 10.140 6.437 8.466 0.4518 -0.2327 1.4222 5092TIP3 H276786 10.144 6.307 8.543 1.2874 -1.5022 -0.6782 5093TIP3 OH276787 9.794 4.074 1.985 -0.2136 -0.3751 -0.4651 5093TIP3 H176788 9.818 3.996 1.935 -1.5261 0.9490 -3.3664 5093TIP3 H276789 9.705 4.056 2.017 -0.5701 -0.0580 -1.2509 5094TIP3 OH276790 3.275 4.349 8.841 0.0133 0.2021 0.1413 5094TIP3 H176791 3.197 4.363 8.894 -1.0494 2.6038 -1.8839 5094TIP3 H276792 3.339 4.412 8.875 1.4358 -2.1223 2.1601 5095TIP3 OH276793 3.207 2.152 3.501 -0.0479 0.3116 -0.3163 5095TIP3 H176794 3.165 2.234 3.524 0.4165 0.4160 0.1869 5095TIP3 H276795 3.174 2.089 3.566 2.0922 0.8447 1.4175 5096TIP3 OH276796 5.301 4.278 0.119 -0.1661 -0.3485 -0.3011 5096TIP3 H176797 5.287 4.194 0.076 0.5124 -0.1574 -0.9229 5096TIP3 H276798 5.359 4.326 0.060 0.0224 0.2886 0.3786 5097TIP3 OH276799 5.680 4.248 2.206 -0.0144 0.3548 0.1040 5097TIP3 H176800 5.653 4.230 2.296 -0.6799 0.8666 0.0185 5097TIP3 H276801 5.628 4.325 2.181 1.9783 1.8008 0.1362 5098TIP3 OH276802 1.861 8.794 2.718 0.0685 0.5027 0.6329 5098TIP3 H176803 1.880 8.863 2.654 1.8458 0.4419 1.0245 5098TIP3 H276804 1.947 8.756 2.737 -0.7452 -1.1423 1.1979 5099TIP3 OH276805 4.132 5.504 3.134 -0.1368 -0.2840 0.1753 5099TIP3 H176806 4.039 5.484 3.143 0.0989 -2.2481 -1.0008 5099TIP3 H276807 4.165 5.508 3.224 -1.2849 0.1530 0.5919 5100TIP3 OH276808 10.327 4.169 8.079 0.0454 -0.5670 -0.1149 5100TIP3 H176809 10.353 4.144 8.167 1.5676 -1.4374 -0.7669 5100TIP3 H276810 10.275 4.095 8.046 2.0568 -1.6765 -0.9873 5101TIP3 OH276811 12.162 0.614 0.932 0.0102 -0.0123 -0.6229 5101TIP3 H176812 0.030 0.530 0.961 0.1780 -0.2373 -1.4760 5101TIP3 H276813 12.077 0.620 0.976 -0.5344 -1.1739 -1.4730 5102TIP3 OH276814 0.985 1.221 3.951 -0.9111 0.1949 0.0286 5102TIP3 H176815 0.985 1.264 4.037 -0.2593 2.0416 -0.8597 5102TIP3 H276816 1.029 1.138 3.966 -1.3266 0.2219 1.5990 5103TIP3 OH276817 9.795 1.795 2.266 0.2567 -0.2101 -0.0122 5103TIP3 H176818 9.764 1.750 2.345 -0.5238 1.0177 0.4313 5103TIP3 H276819 9.820 1.882 2.298 1.9805 -0.3872 -0.7821 5104TIP3 OH276820 7.495 3.988 2.415 -0.1243 0.1224 0.2370 5104TIP3 H176821 7.450 4.069 2.392 1.2188 0.3157 -1.9530 5104TIP3 H276822 7.587 4.004 2.393 0.8983 -0.6965 3.3632 5105TIP3 OH276823 4.615 7.903 7.705 -0.2385 0.0835 0.5929 5105TIP3 H176824 4.582 7.897 7.616 -2.1332 0.2359 1.2524 5105TIP3 H276825 4.648 7.815 7.725 -0.0656 -0.0252 -0.1327 5106TIP3 OH276826 1.577 8.550 0.652 0.3391 -0.2481 0.3524 5106TIP3 H176827 1.581 8.506 0.567 2.0784 -0.9905 0.7697 5106TIP3 H276828 1.527 8.490 0.707 0.6719 -0.5879 0.2914 5107TIP3 OH276829 2.040 10.307 8.753 0.2301 -0.1661 0.4285 5107TIP3 H176830 2.071 10.243 8.817 -0.9428 -0.1594 1.0302 5107TIP3 H276831 1.951 10.329 8.783 0.4138 1.3305 -0.0753 5108TIP3 OH276832 8.109 5.004 10.284 0.4477 0.1475 0.3418 5108TIP3 H176833 8.173 4.941 10.316 -1.0847 -0.6107 2.1569 5108TIP3 H276834 8.159 5.084 10.268 1.8428 -0.4119 1.6607 5109TIP3 OH276835 5.210 8.276 1.286 0.4798 -0.4550 1.1560 5109TIP3 H176836 5.151 8.213 1.327 -2.5944 1.3484 -0.0724 5109TIP3 H276837 5.257 8.225 1.220 -1.6556 -1.6118 0.4132 5110TIP3 OH276838 10.741 0.065 8.382 0.5245 0.1426 -0.4616 5110TIP3 H176839 10.765 0.116 8.305 1.0529 1.2865 0.4151 5110TIP3 H276840 10.656 0.101 8.409 0.3105 -0.2971 -0.5481 5111TIP3 OH276841 2.129 0.553 2.180 -0.1270 -0.3242 0.3021 5111TIP3 H176842 2.219 0.549 2.212 -0.1613 0.3993 0.5127 5111TIP3 H276843 2.091 0.468 2.204 0.4191 -0.5312 0.4434 5112TIP3 OH276844 3.248 10.027 7.949 -0.5487 0.2294 0.0563 5112TIP3 H176845 3.179 10.046 7.886 -0.8479 0.7592 0.5363 5112TIP3 H276846 3.320 9.994 7.896 -1.4394 -1.1030 -0.3720 5113TIP3 OH276847 5.766 10.335 1.226 0.4932 0.1273 0.0965 5113TIP3 H176848 5.764 10.347 1.131 -0.8680 -1.9413 -0.1941 5113TIP3 H276849 5.859 10.345 1.249 1.1931 -1.4391 -1.7822 5114TIP3 OH276850 4.277 8.997 7.955 0.2276 0.4815 0.1772 5114TIP3 H176851 4.220 8.958 8.021 0.5154 0.7268 0.5727 5114TIP3 H276852 4.259 9.091 7.960 -0.2758 0.4419 -0.5934 5115TIP3 OH276853 2.219 8.029 1.136 0.4457 -0.3093 0.0190 5115TIP3 H176854 2.241 8.083 1.059 0.7543 -1.3982 -0.6771 5115TIP3 H276855 2.260 7.944 1.118 0.9400 -0.4434 1.6200 5116TIP3 OH276856 11.697 8.534 6.909 -0.2924 -0.6495 -0.2309 5116TIP3 H176857 11.647 8.503 6.834 0.6738 -0.5902 -0.9185 5116TIP3 H276858 11.660 8.486 6.984 -1.1276 -0.8637 -0.7626 5117TIP3 OH276859 9.809 11.890 3.757 0.0248 -0.2887 -0.2454 5117TIP3 H176860 9.731 11.881 3.703 -1.4051 1.3572 1.3938 5117TIP3 H276861 9.778 11.934 3.837 2.0966 -2.0943 1.7075 5118TIP3 OH276862 6.679 6.730 10.436 -0.1636 -0.4449 -0.1627 5118TIP3 H176863 6.695 6.662 10.370 0.6396 0.4266 -0.8708 5118TIP3 H276864 6.736 6.802 10.411 0.6769 -0.3445 1.8857 5119TIP3 OH276865 9.515 11.559 10.188 -0.2815 0.0501 -0.1138 5119TIP3 H176866 9.532 11.592 10.277 1.8718 -0.4514 -0.2673 5119TIP3 H276867 9.427 11.523 10.192 0.1800 -1.0326 2.1813 5120TIP3 OH276868 4.046 0.950 9.487 -0.3466 0.1637 0.4870 5120TIP3 H176869 4.030 1.020 9.550 0.8292 0.0651 0.9372 5120TIP3 H276870 4.128 0.975 9.444 -0.4233 -0.4527 -0.0394 5121TIP3 OH276871 1.196 1.690 8.177 0.0822 -0.3654 0.0279 5121TIP3 H176872 1.133 1.720 8.111 -2.2600 0.2100 2.3603 5121TIP3 H276873 1.237 1.770 8.209 1.3609 -0.6601 -0.8213 5122TIP3 OH276874 10.349 11.472 10.718 0.2299 0.4278 -0.0092 5122TIP3 H176875 10.431 11.520 10.707 -0.0510 0.6738 -1.1511 5122TIP3 H276876 10.353 11.402 10.652 -0.1771 0.0262 0.3882 5123TIP3 OH276877 9.392 3.810 10.866 0.4422 -0.0944 -0.5447 5123TIP3 H176878 9.485 3.830 10.854 0.7579 -1.4014 -0.4615 5123TIP3 H276879 9.367 3.857 10.946 0.7633 1.0544 -1.1038 5124TIP3 OH276880 1.977 1.142 10.284 0.1374 0.3140 -0.1538 5124TIP3 H176881 1.935 1.139 10.198 -1.4343 2.3312 0.4411 5124TIP3 H276882 2.012 1.232 10.290 -3.0402 1.5691 2.6226 5125TIP3 OH276883 8.436 11.336 0.582 -0.2280 0.4524 0.2591 5125TIP3 H176884 8.447 11.248 0.617 -3.6375 -0.0533 0.4082 5125TIP3 H276885 8.391 11.384 0.651 -0.1048 1.7809 -0.5408 5126TIP3 OH276886 0.708 1.109 0.752 0.2144 0.2224 0.5691 5126TIP3 H176887 0.664 1.095 0.836 0.1595 0.3460 0.5604 5126TIP3 H276888 0.755 1.192 0.763 -0.9860 1.0051 -0.0280 5127TIP3 OH276889 3.018 0.521 8.881 -0.0258 -0.6699 -0.1658 5127TIP3 H176890 3.012 0.431 8.911 -1.2957 -0.6519 -0.3117 5127TIP3 H276891 2.933 0.540 8.842 0.0979 0.6943 0.1517 5128TIP3 OH276892 2.951 7.153 8.323 1.0483 0.5211 0.0724 5128TIP3 H176893 2.971 7.228 8.379 0.9320 0.2734 0.4545 5128TIP3 H276894 2.862 7.127 8.349 0.5860 1.0192 -0.9308 5129TIP3 OH276895 8.913 4.560 9.385 0.0985 0.1386 -0.8977 5129TIP3 H176896 8.895 4.654 9.393 -0.2269 -0.0637 1.4870 5129TIP3 H276897 8.926 4.531 9.475 0.8496 -1.9993 -1.6457 5130TIP3 OH276898 4.736 3.582 10.372 -0.7332 0.0718 -0.3110 5130TIP3 H176899 4.706 3.492 10.387 -3.0141 0.9707 1.0179 5130TIP3 H276900 4.684 3.612 10.298 -0.0547 0.3525 -0.6799 5131TIP3 OH276901 2.151 5.504 9.971 -0.3795 -0.3004 0.3613 5131TIP3 H176902 2.229 5.497 9.917 0.8263 -2.9657 2.2587 5131TIP3 H276903 2.182 5.493 10.061 -2.9576 -2.4570 1.1385 5132TIP3 OH276904 4.351 4.719 1.401 0.3465 -0.2963 0.3629 5132TIP3 H176905 4.331 4.670 1.481 0.1818 -0.3278 0.3020 5132TIP3 H276906 4.340 4.655 1.330 1.5378 -0.5672 0.3941 5133TIP3 OH276907 10.055 4.986 1.278 0.0715 0.1152 -0.1627 5133TIP3 H176908 10.032 4.911 1.332 1.1310 0.6791 1.1183 5133TIP3 H276909 9.980 5.045 1.285 -0.6276 -0.6612 -0.9186 5134TIP3 OH276910 0.419 7.131 7.561 -0.5140 0.2963 0.1486 5134TIP3 H176911 0.503 7.163 7.529 0.8432 -1.6947 1.5242 5134TIP3 H276912 0.397 7.189 7.633 0.3272 0.0947 0.5795 5135TIP3 OH276913 4.510 7.998 10.215 -0.4235 0.4991 -0.4868 5135TIP3 H176914 4.463 7.992 10.298 2.6435 -1.5420 1.2926 5135TIP3 H276915 4.532 7.907 10.194 1.3800 1.2256 -1.9887 5136TIP3 OH276916 2.914 4.418 1.249 -0.1608 1.0100 0.1471 5136TIP3 H176917 2.829 4.422 1.205 -0.7375 1.6909 1.2651 5136TIP3 H276918 2.894 4.382 1.336 1.1633 -1.7377 -0.5737 5137TIP3 OH276919 2.243 10.214 8.375 0.4496 0.2961 -0.1292 5137TIP3 H176920 2.292 10.132 8.364 -0.1994 -0.1121 -0.0680 5137TIP3 H276921 2.153 10.191 8.352 -0.1228 0.4916 1.7118 5138TIP3 OH276922 11.258 5.953 9.789 0.2644 -0.6720 0.0480 5138TIP3 H176923 11.337 5.998 9.817 0.2762 0.2161 -1.2881 5138TIP3 H276924 11.243 5.985 9.700 -0.7579 -1.9562 -0.2747 5139TIP3 OH276925 10.942 4.086 9.580 0.5650 -0.4313 -0.0124 5139TIP3 H176926 10.990 4.097 9.662 0.0934 -0.5348 0.2860 5139TIP3 H276927 10.989 4.140 9.516 1.2609 -0.7984 0.1911 5140TIP3 OH276928 8.929 0.309 10.582 0.1647 0.7001 0.7502 5140TIP3 H176929 8.917 0.216 10.562 2.8299 0.5877 -0.7444 5140TIP3 H276930 8.984 0.310 10.660 -0.4469 1.0368 1.1801 5141TIP3 OH276931 8.869 12.089 3.354 -0.3577 -0.1797 -0.0729 5141TIP3 H176932 8.943 12.148 3.340 -1.4108 0.9970 -0.9395 5141TIP3 H276933 8.860 12.041 3.271 0.3132 -1.3946 0.5284 5142TIP3 OH276934 0.472 1.261 0.302 -0.1253 -0.3167 -0.0699 5142TIP3 H176935 0.485 1.185 0.246 -1.8607 1.4434 -3.1329 5142TIP3 H276936 0.556 1.307 0.300 -0.1543 -0.2726 -1.3611 5143TIP3 OH276937 2.333 11.562 7.869 0.2575 0.5248 -0.1306 5143TIP3 H176938 2.276 11.630 7.905 0.6968 0.4651 0.7154 5143TIP3 H276939 2.279 11.516 7.806 -0.0752 1.6113 -0.6701 5144TIP3 OH276940 3.432 7.523 8.734 -0.0755 0.1313 -0.5544 5144TIP3 H176941 3.369 7.562 8.674 0.0233 -0.8455 -1.3286 5144TIP3 H276942 3.399 7.435 8.749 1.3209 -0.5581 -1.3403 5145TIP3 OH276943 1.504 5.834 9.351 -0.8058 -0.3597 -0.3052 5145TIP3 H176944 1.564 5.828 9.276 1.0129 -2.3868 1.1630 5145TIP3 H276945 1.489 5.742 9.376 -0.8459 0.2506 2.1487 5146TIP3 OH276946 7.956 7.013 10.229 0.2552 0.1256 0.0992 5146TIP3 H176947 7.953 7.069 10.306 0.9121 0.8767 -0.3985 5146TIP3 H276948 8.049 6.991 10.219 0.6449 2.1992 -1.9366 5147TIP3 OH276949 0.330 6.644 9.263 -0.4396 0.1269 -0.6879 5147TIP3 H176950 0.333 6.574 9.197 2.3031 0.4672 -1.0260 5147TIP3 H276951 0.371 6.606 9.340 -0.4468 0.8387 -0.3243 5148TIP3 OH276952 1.795 2.758 8.470 0.8073 -0.0435 0.3080 5148TIP3 H176953 1.820 2.774 8.561 1.0388 -0.4363 0.3180 5148TIP3 H276954 1.876 2.727 8.428 0.6862 0.0679 -0.0144 5149TIP3 OH276955 0.863 0.418 2.646 -0.1406 -0.5292 -0.1196 5149TIP3 H176956 0.870 0.370 2.729 1.1708 -0.4414 -0.1553 5149TIP3 H276957 0.772 0.407 2.619 -0.2150 -1.8261 0.5802 5150TIP3 OH276958 6.836 8.423 2.033 0.7479 0.3715 -0.0361 5150TIP3 H176959 6.785 8.378 2.100 -0.3823 -1.0652 -1.7503 5150TIP3 H276960 6.778 8.493 2.003 0.8983 0.4698 -0.0980 5151TIP3 OH276961 1.358 0.360 1.417 0.2006 0.4152 0.1693 5151TIP3 H176962 1.343 0.438 1.471 -0.1783 1.1070 -0.8950 5151TIP3 H276963 1.371 0.289 1.479 -1.3288 0.9700 1.1867 5152TIP3 OH276964 2.382 2.420 9.788 0.5198 0.1595 -0.7144 5152TIP3 H176965 2.438 2.361 9.838 1.2932 1.4803 0.0325 5152TIP3 H276966 2.427 2.432 9.705 0.9107 0.5434 -0.4482 5153TIP3 OH276967 9.444 6.283 7.072 0.4825 -0.0084 0.0792 5153TIP3 H176968 9.488 6.253 6.992 0.7687 0.9886 -0.1546 5153TIP3 H276969 9.366 6.328 7.041 0.4119 0.0785 0.3806 5154TIP3 OH276970 7.893 7.255 9.745 -0.4798 0.6551 -0.0837 5154TIP3 H176971 7.808 7.284 9.711 -1.3092 0.7208 1.9096 5154TIP3 H276972 7.891 7.160 9.736 -1.4198 0.5137 1.2641 5155TIP3 OH276973 0.639 6.355 7.111 -0.0965 0.2894 0.3416 5155TIP3 H176974 0.730 6.382 7.099 0.0340 -0.1186 0.3767 5155TIP3 H276975 0.643 6.259 7.114 -0.4184 0.2914 1.1852 5156TIP3 OH276976 2.272 10.544 1.855 0.0441 0.1454 -0.1974 5156TIP3 H176977 2.179 10.545 1.832 -0.1027 0.5159 0.3881 5156TIP3 H276978 2.273 10.556 1.950 0.7002 0.2897 -0.2188 5157TIP3 OH276979 5.430 5.679 2.807 -0.0206 -0.5301 0.0366 5157TIP3 H176980 5.438 5.603 2.750 0.2128 -0.5470 0.0907 5157TIP3 H276981 5.343 5.714 2.789 -0.4425 -1.2753 0.5827 5158TIP3 OH276982 9.621 9.637 10.463 -0.3401 -0.3369 -0.5072 5158TIP3 H176983 9.529 9.611 10.460 0.0183 -1.7621 -0.2227 5158TIP3 H276984 9.663 9.569 10.516 0.7127 0.8362 0.2038 5159TIP3 OH276985 7.118 10.140 0.496 0.4970 0.0182 -0.1301 5159TIP3 H176986 7.039 10.095 0.468 -0.3951 1.9148 -0.8134 5159TIP3 H276987 7.188 10.097 0.447 -0.2858 -0.7316 -0.6183 5160TIP3 OH276988 9.033 0.315 7.129 -0.4696 -0.3158 -0.2451 5160TIP3 H176989 9.113 0.319 7.076 -0.0227 -0.4079 0.4081 5160TIP3 H276990 9.061 0.345 7.216 -1.5878 1.6321 -0.5020 5161TIP3 OH276991 2.423 7.049 10.741 -0.3843 0.2154 -0.1648 5161TIP3 H176992 2.450 6.988 10.672 0.6782 0.0119 0.4190 5161TIP3 H276993 2.373 6.994 10.802 0.6247 -0.0977 0.3921 5162TIP3 OH276994 4.925 10.354 10.306 -0.1734 -0.3517 0.1494 5162TIP3 H176995 4.938 10.439 10.264 -0.4886 0.0278 0.7978 5162TIP3 H276996 4.939 10.290 10.237 -2.4279 0.2937 -1.0215 5163TIP3 OH276997 6.866 1.053 8.257 0.1655 -0.4933 -0.6663 5163TIP3 H176998 6.951 1.013 8.276 0.6604 0.4407 -0.8753 5163TIP3 H276999 6.845 1.022 8.169 1.0908 0.5981 -1.2925 5164TIP3 OH277000 7.911 0.128 10.383 -0.1169 -0.8034 0.0688 5164TIP3 H177001 7.999 0.113 10.417 0.0559 1.0920 0.5687 5164TIP3 H277002 7.857 0.140 10.460 0.4633 4.5447 -0.0064 5165TIP3 OH277003 3.809 0.361 9.223 0.9604 0.6365 0.1214 5165TIP3 H177004 3.855 0.385 9.143 2.0737 -0.5173 0.3926 5165TIP3 H277005 3.808 0.441 9.275 0.6970 1.2523 -0.8091 5166TIP3 OH277006 11.775 0.113 0.635 -0.6662 -0.3730 -0.6529 5166TIP3 H177007 11.726 0.063 0.702 -2.6122 2.7574 0.4776 5166TIP3 H277008 11.862 0.075 0.636 -0.6683 -0.7484 3.5281 5167TIP3 OH277009 5.120 11.446 4.204 0.0372 0.1612 -0.5694 5167TIP3 H177010 5.149 11.445 4.295 -0.9247 3.0861 -0.1327 5167TIP3 H277011 5.201 11.441 4.153 0.8017 1.0351 0.5180 5168TIP3 OH277012 8.207 7.552 10.541 -0.1482 -0.0475 -0.5342 5168TIP3 H177013 8.230 7.564 10.633 -0.5468 1.3070 -0.5917 5168TIP3 H277014 8.264 7.481 10.511 0.5703 0.0556 0.5376 5169TIP3 OH277015 9.713 9.867 7.059 -0.2631 -0.3828 -0.2457 5169TIP3 H177016 9.659 9.834 6.988 -1.9338 -2.0772 1.6644 5169TIP3 H277017 9.745 9.789 7.103 1.3517 0.6126 0.4436 5170TIP3 OH277018 6.032 9.444 3.177 -0.0637 0.4804 -0.3661 5170TIP3 H177019 5.993 9.487 3.253 0.2165 -0.3665 0.2654 5170TIP3 H277020 6.012 9.351 3.189 -0.3019 0.3722 -1.5016 5171TIP3 OH277021 11.746 1.793 10.810 0.3407 0.4926 -0.2347 5171TIP3 H177022 11.837 1.801 10.781 1.1346 1.2446 2.1951 5171TIP3 H277023 11.710 1.881 10.801 0.3058 0.5167 0.1054 5172TIP3 OH277024 4.866 2.724 1.200 -0.1988 -0.1152 -0.2476 5172TIP3 H177025 4.800 2.656 1.183 -0.8375 0.6704 -1.0827 5172TIP3 H277026 4.867 2.775 1.119 0.7151 0.4950 0.1428 5173TIP3 OH277027 0.547 6.814 6.816 0.1523 0.3090 1.4813 5173TIP3 H177028 0.467 6.784 6.858 -0.4611 0.9524 0.8164 5173TIP3 H277029 0.614 6.752 6.843 -1.5159 -3.4585 -1.9111 5174TIP3 OH277030 0.240 5.248 7.481 -0.2627 0.1120 -0.0168 5174TIP3 H177031 0.326 5.211 7.459 0.3865 1.4638 0.1481 5174TIP3 H277032 0.233 5.327 7.428 -0.9631 0.5670 0.7246 5175TIP3 OH277033 6.402 0.594 0.483 -0.0789 0.2010 -0.7062 5175TIP3 H177034 6.454 0.580 0.562 -0.6461 1.5569 -0.0712 5175TIP3 H277035 6.364 0.508 0.464 0.0747 -0.1475 0.4884 5176TIP3 OH277036 2.708 0.527 0.717 0.0797 -0.3966 0.0895 5176TIP3 H177037 2.699 0.442 0.760 1.0539 -0.2371 0.6348 5176TIP3 H277038 2.652 0.521 0.639 -0.1430 -1.4041 0.3192 5177TIP3 OH277039 5.502 12.002 9.753 -0.6112 -0.3357 -0.2701 5177TIP3 H177040 5.413 11.968 9.760 -0.6023 -0.5123 -0.9501 5177TIP3 H277041 5.554 11.929 9.721 -0.0533 -0.4681 0.8895 5178TIP3 OH277042 10.089 4.181 9.366 -0.5529 0.0933 -0.3027 5178TIP3 H177043 10.116 4.134 9.288 -1.1191 -0.8843 0.0686 5178TIP3 H277044 10.158 4.246 9.380 -0.2280 -0.0101 -1.3563 5179TIP3 OH277045 3.773 10.843 10.848 0.1944 -0.2586 -0.5528 5179TIP3 H177046 3.757 10.749 10.838 1.4903 -0.5076 -0.5113 5179TIP3 H277047 3.837 10.849 10.920 1.7990 0.4730 -1.9612 5180TIP3 OH277048 11.471 6.867 7.974 -0.4491 -0.1680 -0.1180 5180TIP3 H177049 11.545 6.834 7.924 1.7321 1.2721 1.9417 5180TIP3 H277050 11.435 6.790 8.019 -0.1679 -0.8575 -1.0410 5181TIP3 OH277051 2.070 10.632 10.390 -0.2040 -0.3455 0.0309 5181TIP3 H177052 2.077 10.543 10.424 0.2857 0.2650 1.6122 5181TIP3 H277053 2.040 10.684 10.464 1.2535 1.1111 -0.3345 5182TIP3 OH277054 2.599 9.871 8.660 0.2055 0.0442 -0.0322 5182TIP3 H177055 2.612 9.873 8.755 2.7601 -0.2791 -0.2985 5182TIP3 H277056 2.512 9.909 8.647 0.4378 1.6486 2.3453 5183TIP3 OH277057 0.570 4.276 0.743 0.2899 -0.2105 0.6468 5183TIP3 H177058 0.590 4.230 0.661 -0.5869 0.0916 0.2472 5183TIP3 H277059 0.560 4.367 0.717 0.6007 -0.0178 1.1960 5184TIP3 OH277060 5.278 2.354 10.016 1.0045 0.0863 0.9423 5184TIP3 H177061 5.292 2.318 9.929 -1.2705 -1.2212 1.0588 5184TIP3 H277062 5.283 2.449 10.004 -1.1524 0.0352 -1.0148 5185TIP3 OH277063 7.290 0.785 2.447 0.1308 0.4996 0.2700 5185TIP3 H177064 7.232 0.710 2.454 0.5956 0.1947 0.9992 5185TIP3 H277065 7.270 0.823 2.361 0.6568 -1.1084 -0.6158 5186TIP3 OH277066 0.993 2.005 2.658 0.2352 -0.2028 -0.0170 5186TIP3 H177067 1.052 1.984 2.586 1.3799 2.4355 0.0296 5186TIP3 H277068 0.906 1.983 2.626 0.7136 0.9865 -2.2644 5187TIP3 OH277069 11.591 6.207 10.756 -0.3141 0.0512 -0.3625 5187TIP3 H177070 11.525 6.190 10.689 -0.2659 0.4704 -0.5178 5187TIP3 H277071 11.576 6.298 10.782 1.4515 0.8314 -1.8144 5188TIP3 OH277072 4.008 10.350 10.974 1.2320 0.0802 -0.0148 5188TIP3 H177073 4.043 10.413 10.910 0.3918 1.0057 0.4097 5188TIP3 H277074 4.082 10.334 11.033 1.1028 1.7564 0.6729 5189TIP3 OH277075 7.515 10.078 11.035 0.1103 0.2567 -0.3730 5189TIP3 H177076 7.557 10.161 11.058 -0.1008 0.5809 -1.1502 5189TIP3 H277077 7.482 10.091 10.946 -0.3839 -0.4820 -0.3074 5190TIP3 OH277078 6.208 10.050 1.231 0.7011 0.1953 0.2369 5190TIP3 H177079 6.134 9.989 1.226 -0.1023 1.2246 -1.1532 5190TIP3 H277080 6.201 10.103 1.152 4.5863 -1.4362 -1.4129 5191TIP3 OH277081 2.986 10.825 10.246 -0.3143 0.0014 0.0488 5191TIP3 H177082 3.008 10.765 10.174 -3.0176 1.4192 -2.1398 5191TIP3 H277083 3.044 10.900 10.233 -0.5510 0.1002 -0.4923 5192TIP3 OH277084 1.938 2.996 10.562 0.8963 -0.3354 -0.1134 5192TIP3 H177085 1.888 2.961 10.636 3.3747 -0.8190 1.4464 5192TIP3 H277086 1.900 3.083 10.547 -0.2844 -0.6089 1.0995 5193TIP3 OH277087 1.261 6.100 1.085 -0.4051 0.1549 0.2809 5193TIP3 H177088 1.275 6.081 1.178 2.2368 -0.3867 -0.1314 5193TIP3 H277089 1.257 6.013 1.044 0.0156 0.3872 -0.2627 5194TIP3 OH277090 1.011 5.667 10.169 0.0601 0.5638 0.0515 5194TIP3 H177091 1.020 5.687 10.262 1.3278 0.2415 0.0140 5194TIP3 H277092 0.918 5.648 10.158 -0.0169 0.0099 1.3844 5195TIP3 OH277093 0.880 3.190 0.393 -0.2610 -0.1136 0.4966 5195TIP3 H177094 0.844 3.167 0.478 1.1658 -0.2225 1.1047 5195TIP3 H277095 0.958 3.135 0.384 0.1990 0.6452 -0.4122 5196TIP3 OH277096 1.263 10.090 10.785 -0.1803 -0.2916 -0.1498 5196TIP3 H177097 1.248 10.016 10.726 0.2385 0.4927 -1.2747 5196TIP3 H277098 1.258 10.167 10.729 -1.7340 0.6464 1.1824 5197TIP3 OH277099 9.265 3.053 8.184 -0.5428 -0.0919 0.4345 5197TIP3 H177100 9.221 3.125 8.229 0.5698 0.1150 1.2473 5197TIP3 H277101 9.216 2.975 8.209 0.2398 -0.0225 2.3356 5198TIP3 OH277102 1.341 9.033 2.368 -0.1576 0.1772 -0.2208 5198TIP3 H177103 1.404 9.007 2.301 0.0986 2.0508 -0.7762 5198TIP3 H277104 1.327 9.127 2.353 0.0431 0.7195 2.4561 5199TIP3 OH277105 9.789 5.972 9.633 -0.1436 0.4627 0.1478 5199TIP3 H177106 9.850 5.939 9.566 1.1331 0.9319 1.0403 5199TIP3 H277107 9.826 5.941 9.716 -0.4760 1.7751 0.8017 5200TIP3 OH277108 4.817 0.700 3.090 -0.3411 -0.5080 -0.2069 5200TIP3 H177109 4.771 0.762 3.034 1.0022 0.3796 -0.3654 5200TIP3 H277110 4.840 0.750 3.169 -0.8759 -1.3213 0.4770 5201TIP3 OH277111 0.472 9.090 3.293 0.2859 0.4043 0.1010 5201TIP3 H177112 0.424 9.052 3.220 2.0268 -0.0014 -0.8529 5201TIP3 H277113 0.430 9.053 3.371 -0.2101 -0.8150 -0.7260 5202TIP3 OH277114 4.467 1.721 8.585 0.2811 -0.3869 -0.0975 5202TIP3 H177115 4.514 1.644 8.553 -2.3473 -1.7019 -1.1170 5202TIP3 H277116 4.381 1.716 8.542 0.1161 3.3666 -0.5362 5203TIP3 OH277117 3.311 11.708 0.772 -0.2739 0.0545 0.0902 5203TIP3 H177118 3.289 11.728 0.681 -1.5336 0.6863 0.5079 5203TIP3 H277119 3.282 11.618 0.784 0.9126 -0.4136 -0.4272 5204TIP3 OH277120 2.618 11.341 7.476 -0.1865 0.8169 0.2483 5204TIP3 H177121 2.617 11.436 7.493 0.3366 1.0410 -0.8543 5204TIP3 H277122 2.684 11.330 7.408 -0.9345 -0.2264 -0.3429 5205TIP3 OH277123 10.020 10.201 8.849 0.4046 0.2055 0.0284 5205TIP3 H177124 10.047 10.174 8.762 1.4344 -0.8420 0.6517 5205TIP3 H277125 9.928 10.178 8.854 -0.1717 1.9268 -1.3915 5206TIP3 OH277126 11.440 5.459 3.161 -0.2048 0.0268 0.6351 5206TIP3 H177127 11.494 5.382 3.178 -0.5105 -0.0007 1.5236 5206TIP3 H277128 11.403 5.481 3.246 -2.9391 -0.9478 -0.2022 5207TIP3 OH277129 1.948 0.878 8.327 -0.1017 -0.2098 -0.0994 5207TIP3 H177130 1.944 0.973 8.335 0.2531 -0.0848 -1.2898 5207TIP3 H277131 2.013 0.851 8.392 0.1543 0.4065 -0.0946 5208TIP3 OH277132 6.310 4.795 0.150 0.1654 0.3750 -0.2671 5208TIP3 H177133 6.352 4.803 0.064 0.5015 0.4658 -0.0977 5208TIP3 H277134 6.383 4.794 0.212 -0.1065 0.9471 0.0657 5209TIP3 OH277135 9.732 0.215 2.166 -0.3736 0.4786 0.1342 5209TIP3 H177136 9.768 0.279 2.104 -0.4175 -0.7155 -1.1996 5209TIP3 H277137 9.803 0.152 2.179 -1.1841 -0.6538 -0.7211 5210TIP3 OH277138 1.747 1.376 10.637 0.4280 -0.5698 0.2219 5210TIP3 H177139 1.839 1.402 10.641 0.1541 0.3234 1.3383 5210TIP3 H277140 1.701 1.446 10.683 -0.7850 -1.1176 -0.1349 5211TIP3 OH277141 8.549 2.818 9.245 -0.1706 0.1143 0.6006 5211TIP3 H177142 8.464 2.781 9.269 -1.1110 1.6950 -0.1049 5211TIP3 H277143 8.598 2.745 9.207 -1.0877 -0.8968 1.3170 5212TIP3 OH277144 8.238 0.391 10.505 0.1075 0.2018 -0.2677 5212TIP3 H177145 8.293 0.418 10.579 0.2833 0.6511 -0.5612 5212TIP3 H277146 8.201 0.307 10.533 1.5813 -0.5055 -0.3999 5213TIP3 OH277147 6.350 4.362 0.044 0.0071 0.5928 -0.0884 5213TIP3 H177148 6.432 4.324 0.013 0.1255 0.9735 -0.2511 5213TIP3 H277149 6.335 4.437 11.054 0.6886 1.8575 1.3067 5214TIP3 OH277150 1.155 2.773 1.398 -0.3332 -0.6285 0.2514 5214TIP3 H177151 1.223 2.708 1.414 -0.5346 -0.9815 -0.2882 5214TIP3 H277152 1.091 2.759 1.468 0.8632 0.7252 1.6901 5215TIP3 OH277153 4.824 5.543 9.894 0.3604 0.6265 -0.3082 5215TIP3 H177154 4.858 5.533 9.805 -1.0734 0.7345 -0.8882 5215TIP3 H277155 4.808 5.636 9.903 -1.5580 0.3920 -0.7662 5216TIP3 OH277156 1.498 8.541 10.066 0.6585 -0.2775 0.3034 5216TIP3 H177157 1.416 8.511 10.027 0.8237 0.9836 -1.1171 5216TIP3 H277158 1.562 8.474 10.043 0.4718 -0.1857 -0.5331 5217TIP3 OH277159 4.711 7.544 10.539 -0.2372 0.0565 -0.2240 5217TIP3 H177160 4.648 7.504 10.478 0.1807 0.9844 -1.3134 5217TIP3 H277161 4.781 7.577 10.482 -0.3556 1.9367 0.6642 5218TIP3 OH277162 6.096 2.702 3.128 0.4150 0.5559 -0.3375 5218TIP3 H177163 6.116 2.771 3.192 -1.6371 3.1797 -2.2454 5218TIP3 H277164 6.172 2.645 3.129 0.9953 1.1474 3.4782 5219TIP3 OH277165 7.755 11.220 3.368 -0.0096 0.2000 -0.7196 5219TIP3 H177166 7.819 11.259 3.308 -1.3226 2.4418 -0.7438 5219TIP3 H277167 7.695 11.172 3.311 -2.6577 4.2226 -1.7508 5220TIP3 OH277168 8.247 10.349 8.779 0.1757 -0.7135 -0.1830 5220TIP3 H177169 8.159 10.311 8.785 -0.1257 0.0410 0.3207 5220TIP3 H277170 8.301 10.277 8.746 -0.7998 -0.9028 -1.4320 5221TIP3 OH277171 11.633 3.060 3.370 0.2716 0.5691 0.3897 5221TIP3 H177172 11.560 3.059 3.432 1.1655 -0.6823 1.4701 5221TIP3 H277173 11.701 3.008 3.412 1.3513 0.6902 -1.1311 5222TIP3 OH277174 5.078 4.820 1.360 0.0775 -0.4272 -0.5565 5222TIP3 H177175 5.018 4.805 1.434 -1.7068 -1.4505 -2.1073 5222TIP3 H277176 5.160 4.847 1.400 -1.0917 -0.0786 1.7499 5223TIP3 OH277177 0.354 3.121 8.907 0.6000 0.6169 -0.2621 5223TIP3 H177178 0.380 3.047 8.852 0.7560 0.0639 0.5428 5223TIP3 H277179 0.331 3.190 8.844 0.5370 -0.0771 -1.0248 5224TIP3 OH277180 7.348 10.672 10.218 -0.2470 0.4739 -0.1322 5224TIP3 H177181 7.431 10.717 10.202 2.0057 -2.6178 1.6773 5224TIP3 H277182 7.340 10.610 10.146 -0.0843 -0.3709 0.5644 5225TIP3 OH277183 1.283 5.235 3.204 0.0168 -0.5009 -0.4052 5225TIP3 H177184 1.352 5.200 3.148 -0.2876 -0.9155 -0.5254 5225TIP3 H277185 1.316 5.320 3.232 -0.2012 0.1194 -1.9190 5226TIP3 OH277186 5.438 10.968 9.263 -0.1526 0.0496 -0.0115 5226TIP3 H177187 5.380 10.892 9.267 -2.1891 1.4983 -0.1028 5226TIP3 H277188 5.515 10.938 9.215 -0.0743 -2.4173 1.5044 5227TIP3 OH277189 7.665 9.780 10.770 0.3941 0.0462 0.2784 5227TIP3 H177190 7.723 9.849 10.802 0.2969 0.1299 0.2767 5227TIP3 H277191 7.707 9.699 10.797 -0.1802 0.1303 1.5069 5228TIP3 OH277192 1.618 4.851 8.168 0.3474 0.3680 -0.7647 5228TIP3 H177193 1.632 4.757 8.163 1.4448 0.5796 -2.3750 5228TIP3 H277194 1.522 4.861 8.170 0.2185 -0.7718 0.3952 5229TIP3 OH277195 10.261 2.052 1.459 0.0419 -0.2541 -0.5785 5229TIP3 H177196 10.214 1.969 1.457 -0.2121 -0.1283 -0.1673 5229TIP3 H277197 10.266 2.074 1.552 2.1036 -0.9196 -0.4795 5230TIP3 OH277198 4.660 5.558 8.517 -0.2974 -0.3459 -0.0274 5230TIP3 H177199 4.683 5.650 8.517 0.7277 -0.5802 -1.0411 5230TIP3 H277200 4.663 5.532 8.609 -0.8124 0.6717 0.2814 5231TIP3 OH277201 4.704 0.225 8.795 0.0478 0.4081 -0.2208 5231TIP3 H177202 4.617 0.265 8.787 -0.3693 -0.8635 -2.8506 5231TIP3 H277203 4.691 0.151 8.854 -0.5934 0.3512 -0.4265 5232TIP3 OH277204 3.445 9.112 7.901 0.1970 -0.2265 -0.2866 5232TIP3 H177205 3.498 9.160 7.965 -1.6773 1.8016 -0.1246 5232TIP3 H277206 3.376 9.174 7.876 -1.5004 -2.3555 -1.2381 5233TIP3 OH277207 5.020 3.263 8.506 -0.0614 0.1922 -0.0342 5233TIP3 H177208 5.086 3.242 8.439 0.0675 -4.7170 1.2244 5233TIP3 H277209 4.949 3.303 8.457 -0.7034 -4.6123 -3.7846 5234TIP3 OH277210 4.836 4.336 10.771 0.4500 -0.0794 0.8439 5234TIP3 H177211 4.863 4.341 10.863 2.7357 -0.2189 0.2271 5234TIP3 H277212 4.907 4.290 10.727 -2.1163 -3.1617 -0.4603 5235TIP3 OH277213 11.054 11.800 3.540 0.4190 -0.3100 -0.1164 5235TIP3 H177214 10.973 11.826 3.584 -0.9107 -1.2323 -1.8431 5235TIP3 H277215 11.093 11.882 3.510 0.5740 0.2035 1.4446 5236TIP3 OH277216 0.382 3.298 1.322 0.0666 0.8906 -0.3169 5236TIP3 H177217 0.435 3.354 1.379 -1.3488 0.5071 1.5023 5236TIP3 H277218 0.444 3.236 1.283 1.2454 1.9187 -0.1046 5237TIP3 OH277219 4.245 5.106 8.881 0.0494 -0.0947 -0.2662 5237TIP3 H177220 4.289 5.025 8.907 0.3276 0.2128 0.2352 5237TIP3 H277221 4.167 5.110 8.936 0.3089 0.2374 0.0830 5238TIP3 OH277222 6.724 6.034 8.690 0.7101 0.1307 -0.0449 5238TIP3 H177223 6.657 6.098 8.666 -0.0594 -1.0951 -1.3117 5238TIP3 H277224 6.806 6.084 8.688 0.3787 0.7068 -2.8826 5239TIP3 OH277225 6.435 0.623 3.432 -0.7562 0.1706 0.0927 5239TIP3 H177226 6.469 0.625 3.522 1.3181 -1.5760 -0.5687 5239TIP3 H277227 6.469 0.703 3.392 0.6061 -0.3583 0.1453 5240TIP3 OH277228 7.800 9.247 9.113 0.2948 -0.1225 0.2712 5240TIP3 H177229 7.829 9.312 9.049 -1.1014 -0.4180 -0.7008 5240TIP3 H277230 7.738 9.294 9.168 -0.2155 -0.4567 -0.0157 5241TIP3 OH277231 9.574 5.371 10.023 -0.0088 -0.0284 -0.0005 5241TIP3 H177232 9.538 5.457 10.006 -1.1049 -0.5724 -0.5279 5241TIP3 H277233 9.589 5.369 10.118 -1.8204 0.0712 0.3145 5242TIP3 OH277234 0.248 6.292 6.798 -0.1336 0.5637 -0.3613 5242TIP3 H177235 0.202 6.230 6.741 -0.4589 -0.4682 0.9732 5242TIP3 H277236 0.340 6.268 6.790 -0.2080 0.2317 -0.2542 5243TIP3 OH277237 8.267 9.465 9.425 -0.2719 0.2464 -0.7873 5243TIP3 H177238 8.283 9.423 9.510 -0.8725 1.4241 -0.0797 5243TIP3 H277239 8.173 9.480 9.423 -0.0631 1.6367 -0.9855 5244TIP3 OH277240 9.678 7.685 9.555 0.1332 -0.0578 0.1524 5244TIP3 H177241 9.642 7.612 9.606 -0.7562 -0.0955 -0.4966 5244TIP3 H277242 9.770 7.690 9.581 -0.0916 -0.6312 1.1035 5245TIP3 OH277243 1.182 1.369 8.627 0.2970 0.0811 0.6633 5245TIP3 H177244 1.167 1.432 8.556 0.1786 -0.8914 -0.1960 5245TIP3 H277245 1.213 1.290 8.583 1.9636 0.0114 1.8656 5246TIP3 OH277246 5.687 5.214 9.906 -0.1777 0.5775 0.4119 5246TIP3 H177247 5.724 5.147 9.849 -0.4739 1.2013 -0.5572 5246TIP3 H277248 5.602 5.234 9.866 -0.0416 1.5982 0.6012 5247TIP3 OH277249 1.346 2.592 1.872 -0.0301 0.1062 -0.1492 5247TIP3 H177250 1.425 2.619 1.918 0.6399 -0.3814 -0.9759 5247TIP3 H277251 1.341 2.650 1.796 0.4195 -0.8732 -0.9523 5248TIP3 OH277252 7.983 11.274 10.950 -0.1451 -0.4101 -0.0663 5248TIP3 H177253 7.895 11.298 10.976 -1.1545 -1.2600 -2.3992 5248TIP3 H277254 7.991 11.305 10.860 2.1288 0.0687 0.2480 5249TIP3 OH277255 10.584 6.638 0.914 0.3081 0.1331 -0.0527 5249TIP3 H177256 10.586 6.729 0.947 -0.4913 0.1821 -0.1052 5249TIP3 H277257 10.609 6.585 0.990 1.6414 0.4432 -0.2569 5250TIP3 OH277258 0.679 6.270 1.867 0.4246 0.7089 0.0880 5250TIP3 H177259 0.597 6.231 1.899 0.4830 -0.3463 -0.9876 5250TIP3 H277260 0.655 6.310 1.783 1.1153 -0.1190 -0.5232 5251TIP3 OH277261 10.265 2.303 7.737 -0.4346 0.3568 0.1347 5251TIP3 H177262 10.292 2.395 7.729 -0.8261 0.3560 -1.8355 5251TIP3 H277263 10.295 2.263 7.655 -0.3664 -1.2599 0.9160 5252TIP3 OH277264 0.515 1.899 2.086 -0.2061 0.0830 -0.1400 5252TIP3 H177265 0.599 1.936 2.113 0.5002 -2.2542 1.1952 5252TIP3 H277266 0.532 1.864 1.998 -0.2798 1.0260 -0.5403 5253TIP3 OH277267 5.220 10.443 1.081 0.1321 0.0581 0.2911 5253TIP3 H177268 5.125 10.434 1.082 0.1492 -0.2452 -0.5442 5253TIP3 H277269 5.241 10.482 0.996 0.8471 -1.1038 -0.1053 5254TIP3 OH277270 3.382 7.968 9.970 -0.1209 -0.0130 0.0452 5254TIP3 H177271 3.326 7.925 9.905 0.4742 -0.4345 -0.2051 5254TIP3 H277272 3.440 8.023 9.918 0.7637 -0.8174 0.1477 5255TIP3 OH277273 3.502 0.281 1.939 0.5745 -0.0714 0.1131 5255TIP3 H177274 3.446 0.228 1.883 1.3427 -0.7026 -0.0718 5255TIP3 H277275 3.498 0.369 1.901 0.6642 -0.3766 -0.6157 5256TIP3 OH277276 9.292 5.541 10.613 0.2447 0.1093 -0.1307 5256TIP3 H177277 9.350 5.512 10.543 0.1777 0.3040 -0.2666 5256TIP3 H277278 9.205 5.512 10.585 0.1452 0.6268 -0.3717 5257TIP3 OH277279 11.281 8.995 10.901 0.0990 -0.2170 0.2382 5257TIP3 H177280 11.237 9.051 10.837 1.8887 0.2041 -0.6854 5257TIP3 H277281 11.335 8.936 10.848 0.9988 -0.3907 1.3191 5258TIP3 OH277282 9.752 1.786 3.703 0.4602 0.6369 -0.1330 5258TIP3 H177283 9.815 1.814 3.637 -0.8896 0.5290 -1.5123 5258TIP3 H277284 9.678 1.752 3.653 -1.1990 1.8086 1.3933 5259TIP3 OH277285 1.940 6.762 10.407 -0.0050 -0.0565 0.0719 5259TIP3 H177286 1.896 6.758 10.322 -0.9300 0.5392 0.4981 5259TIP3 H277287 1.985 6.678 10.414 -1.4124 -0.8798 -0.2334 5260TIP3 OH277288 9.981 0.208 1.890 -0.8704 -0.3629 -0.3332 5260TIP3 H177289 10.036 0.286 1.882 -2.4808 0.8421 -0.3747 5260TIP3 H277290 10.023 0.156 1.958 1.2394 -0.3740 -1.5568 5261TIP3 OH277291 11.815 5.802 2.412 0.1715 -0.0172 0.7942 5261TIP3 H177292 11.787 5.846 2.492 -1.1781 3.0764 -1.1704 5261TIP3 H277293 11.888 5.855 2.379 -0.6367 0.0661 -1.0103 5262TIP3 OH277294 1.588 3.990 10.574 -0.0916 0.3334 0.1004 5262TIP3 H177295 1.678 3.968 10.550 0.0588 -0.5326 1.3305 5262TIP3 H277296 1.560 4.055 10.509 2.1473 2.2735 0.9372 5263TIP3 OH277297 8.292 5.673 9.374 0.1145 0.1216 0.3217 5263TIP3 H177298 8.347 5.596 9.364 0.2835 0.3583 -0.6519 5263TIP3 H277299 8.341 5.744 9.334 -1.2969 0.1442 -1.4950 5264TIP3 OH277300 4.160 3.226 2.257 -0.0785 0.3590 0.1732 5264TIP3 H177301 4.083 3.245 2.310 0.3299 0.2363 0.8322 5264TIP3 H277302 4.147 3.136 2.228 0.1830 0.0528 0.9618 5265TIP3 OH277303 11.793 10.058 7.768 -0.1022 -0.0647 0.0662 5265TIP3 H177304 11.759 9.969 7.755 -2.2561 0.6003 0.7720 5265TIP3 H277305 11.850 10.072 7.692 -0.7094 -1.6024 -0.7336 5266TIP3 OH277306 11.495 0.334 7.821 -0.3716 0.1286 0.0516 5266TIP3 H177307 11.438 0.353 7.746 -1.1370 0.7439 0.7753 5266TIP3 H277308 11.454 0.258 7.863 -0.0340 -0.1134 -0.0548 5267TIP3 OH277309 1.510 3.183 10.219 0.4864 -0.1658 0.2087 5267TIP3 H177310 1.436 3.241 10.234 0.3047 -0.7087 1.6073 5267TIP3 H277311 1.573 3.205 10.289 0.6203 -1.2839 0.4676 5268TIP3 OH277312 4.077 11.876 9.462 -0.1988 -0.3857 0.0713 5268TIP3 H177313 4.147 11.834 9.512 1.5833 1.6157 -0.5611 5268TIP3 H277314 4.046 11.946 9.519 -0.1413 0.1016 -0.4870 5269TIP3 OH277315 2.416 7.545 1.574 -0.5282 -0.1636 -0.8174 5269TIP3 H177316 2.440 7.452 1.571 -0.6653 -0.5730 3.6040 5269TIP3 H277317 2.496 7.589 1.599 -0.8392 0.7361 -1.3706 5270TIP3 OH277318 0.676 5.979 9.204 0.4752 0.1680 -0.4990 5270TIP3 H177319 0.753 6.029 9.231 0.0778 0.1699 0.6644 5270TIP3 H277320 0.618 6.044 9.164 -0.0779 0.6825 1.0896 5271TIP3 OH277321 2.100 2.247 3.815 -0.6429 0.2389 0.1921 5271TIP3 H177322 2.149 2.190 3.875 -0.9031 1.4712 1.6522 5271TIP3 H277323 2.159 2.322 3.801 -1.1801 0.6559 0.1269 5272TIP3 OH277324 4.270 5.388 8.944 -0.6300 0.2232 -0.2269 5272TIP3 H177325 4.263 5.295 8.921 -2.1825 0.1863 0.2543 5272TIP3 H277326 4.191 5.427 8.909 0.4164 1.5626 -1.1733 5273TIP3 OH277327 7.537 0.119 0.513 -0.1793 0.6885 0.1811 5273TIP3 H177328 7.630 0.101 0.520 0.0341 1.6344 -0.0673 5273TIP3 H277329 7.500 0.040 0.474 0.8071 1.0077 -1.5056 5274TIP3 OH277330 1.762 6.169 0.225 -0.5985 -0.3083 0.2119 5274TIP3 H177331 1.850 6.180 0.190 -1.1596 0.1593 -1.1515 5274TIP3 H277332 1.751 6.242 0.286 -0.7339 0.8825 -1.1650 5275TIP3 OH277333 11.016 0.497 3.360 0.7122 0.0161 0.6258 5275TIP3 H177334 11.090 0.529 3.412 -0.7589 1.2269 2.1115 5275TIP3 H277335 10.939 0.515 3.415 -0.6876 -1.2614 -0.8192 5276TIP3 OH277336 5.489 4.095 10.430 0.3317 0.4030 -0.2064 5276TIP3 H177337 5.565 4.092 10.373 1.4736 0.6533 1.2583 5276TIP3 H277338 5.517 4.055 10.512 -0.8129 1.3065 0.6819 5277TIP3 OH277339 7.468 11.582 0.672 0.3123 -0.3097 -0.0203 5277TIP3 H177340 7.497 11.526 0.600 0.6403 -1.4118 0.9409 5277TIP3 H277341 7.503 11.541 0.751 0.1303 0.9765 0.7720 5278TIP3 OH277342 7.248 10.878 1.315 0.0614 -0.2687 -0.1646 5278TIP3 H177343 7.163 10.834 1.320 0.0472 -0.3676 -1.0990 5278TIP3 H277344 7.310 10.809 1.290 0.4343 -0.2027 0.5337 5279TIP3 OH277345 5.823 5.788 3.022 -0.6890 -0.4843 -0.4331 5279TIP3 H177346 5.850 5.715 2.966 -0.5505 0.1220 -1.1772 5279TIP3 H277347 5.809 5.861 2.961 -1.6876 -0.1302 0.1983 5280TIP3 OH277348 5.675 9.441 0.155 -0.2497 -0.6007 -0.4164 5280TIP3 H177349 5.717 9.501 0.216 -0.7218 -0.9019 0.2223 5280TIP3 H277350 5.747 9.390 0.119 0.0868 -0.0946 -0.4763 5281TIP3 OH277351 1.934 1.550 1.494 -0.5537 0.4982 0.4049 5281TIP3 H177352 1.989 1.611 1.543 0.8671 0.8942 -1.5567 5281TIP3 H277353 1.870 1.518 1.558 1.8185 0.1349 2.7745 5282TIP3 OH277354 5.950 4.164 9.056 -0.1400 0.2874 0.8212 5282TIP3 H177355 6.014 4.216 9.105 0.3417 -0.3767 0.9205 5282TIP3 H277356 5.918 4.223 8.988 0.3754 0.7220 0.9448 5283TIP3 OH277357 11.584 5.643 9.221 0.0076 -0.2649 -0.7150 5283TIP3 H177358 11.525 5.569 9.236 -0.4627 0.0595 -0.9696 5283TIP3 H277359 11.666 5.616 9.264 -0.5672 -0.3776 0.3614 5284TIP3 OH277360 9.087 8.131 9.038 -0.0115 0.3357 -0.3399 5284TIP3 H177361 9.076 8.084 9.121 -0.7129 0.0358 -0.6016 5284TIP3 H277362 9.182 8.136 9.027 0.0845 -0.2634 0.1201 5285TIP3 OH277363 11.455 5.105 10.659 -0.2653 0.3557 -0.3859 5285TIP3 H177364 11.540 5.078 10.624 0.2835 0.0931 1.0793 5285TIP3 H277365 11.475 5.178 10.717 -0.7006 -1.0789 1.6827 5286TIP3 OH277366 6.890 3.498 10.443 -0.3697 -0.7236 -0.1944 5286TIP3 H177367 6.842 3.581 10.448 1.1433 0.1779 0.3236 5286TIP3 H277368 6.826 3.434 10.414 -1.3909 0.8103 -1.4895 5287TIP3 OH277369 2.358 2.379 9.392 -0.2028 0.3623 -0.2252 5287TIP3 H177370 2.281 2.326 9.369 -0.7198 1.0074 0.0103 5287TIP3 H277371 2.325 2.468 9.402 -0.0688 0.1836 3.0722 5288TIP3 OH277372 7.080 0.577 0.124 -0.3416 0.1496 -0.3490 5288TIP3 H177373 7.062 0.605 0.034 0.3548 -1.2599 -0.9767 5288TIP3 H277374 7.147 0.637 0.155 0.6230 -0.3302 -1.4033 5289TIP3 OH277375 11.969 1.124 1.981 -0.1895 0.4191 0.2064 5289TIP3 H177376 11.910 1.118 1.905 0.5598 0.6691 -0.4172 5289TIP3 H277377 11.931 1.192 2.036 -1.0273 -0.1255 0.3171 5290TIP3 OH277378 0.843 3.879 10.150 -0.3669 -0.1923 0.5575 5290TIP3 H177379 0.779 3.947 10.131 -1.3824 -1.1334 0.5055 5290TIP3 H277380 0.927 3.925 10.156 -1.2213 1.2419 1.9237 5291TIP3 OH277381 10.346 10.221 9.825 0.0481 -0.5001 0.1720 5291TIP3 H177382 10.381 10.311 9.824 -2.6149 0.6198 -0.3979 5291TIP3 H277383 10.388 10.179 9.751 1.9148 0.0027 0.8844 5292TIP3 OH277384 10.771 1.976 8.759 -0.0708 0.1115 -0.2761 5292TIP3 H177385 10.769 1.938 8.671 -0.7485 -0.3573 -0.0649 5292TIP3 H277386 10.683 2.013 8.770 -0.1476 -0.2763 0.4030 5293TIP3 OH277387 5.846 0.699 2.837 0.2077 0.5186 0.0026 5293TIP3 H177388 5.839 0.650 2.919 -0.8456 -1.4546 -1.1868 5293TIP3 H277389 5.933 0.679 2.804 0.1405 0.2373 -0.0042 5294TIP3 OH277390 7.603 7.661 4.424 0.4159 0.0082 -0.6488 5294TIP3 H177391 7.585 7.751 4.452 1.0488 0.2191 -0.8849 5294TIP3 H277392 7.674 7.633 4.482 0.6122 -0.1305 -0.9530 5295TIP3 OH277393 0.145 11.539 10.894 -0.1658 0.4203 0.7247 5295TIP3 H177394 0.149 11.443 10.891 -0.9207 0.3971 -2.2171 5295TIP3 H277395 0.125 11.565 10.804 0.5790 3.3911 1.3170 5296TIP3 OH277396 3.721 4.125 0.115 0.2396 0.3413 -0.2767 5296TIP3 H177397 3.677 4.050 0.075 -1.0129 1.1559 -0.4858 5296TIP3 H277398 3.726 4.104 0.208 -1.8155 0.7522 -0.0166 5297TIP3 OH277399 4.792 1.590 9.676 0.3703 0.2942 -0.2454 5297TIP3 H177400 4.841 1.665 9.709 -2.1432 2.5810 -1.3126 5297TIP3 H277401 4.855 1.543 9.621 2.4673 0.6452 1.6893 5298TIP3 OH277402 11.590 11.206 10.881 -0.6282 -0.3885 -0.8426 5298TIP3 H177403 11.619 11.204 10.790 0.1203 0.7287 -0.6498 5298TIP3 H277404 11.547 11.122 10.895 1.8305 -1.8477 -1.3864 5299TIP3 OH277405 0.798 1.792 9.887 -0.1326 -0.0299 -0.6861 5299TIP3 H177406 0.712 1.752 9.899 -0.8985 1.8875 0.8887 5299TIP3 H277407 0.851 1.758 9.959 -0.4389 0.8405 -0.0282 5300TIP3 OH277408 5.807 3.284 7.923 0.0515 0.1978 -0.2110 5300TIP3 H177409 5.782 3.291 8.015 -0.5472 -0.9362 -0.2722 5300TIP3 H277410 5.763 3.357 7.881 2.0891 2.0816 0.7176 5301TIP3 OH277411 9.086 12.021 0.368 -0.2835 0.3906 -0.1449 5301TIP3 H177412 9.059 12.027 0.276 -2.3185 -0.4357 0.3394 5301TIP3 H277413 9.068 12.107 0.405 0.0148 0.5576 -0.3858 5302TIP3 OH277414 6.513 8.648 10.083 0.3241 -0.0395 0.5151 5302TIP3 H177415 6.554 8.660 9.997 0.6219 2.2507 0.9029 5302TIP3 H277416 6.555 8.714 10.138 -3.0351 1.7152 1.2214 5303TIP3 OH277417 0.469 5.112 8.764 0.7736 -0.6258 0.0415 5303TIP3 H177418 0.525 5.190 8.763 2.4353 -1.7840 0.2456 5303TIP3 H277419 0.449 5.098 8.857 0.7029 -0.6150 0.0288 5304TIP3 OH277420 10.775 1.567 1.275 -0.0364 -0.2266 0.5204 5304TIP3 H177421 10.794 1.649 1.321 -0.6372 0.7066 -0.8507 5304TIP3 H277422 10.721 1.593 1.201 1.2390 -1.6338 -0.9801 5305TIP3 OH277423 4.880 10.870 2.812 0.7622 0.6751 -0.2956 5305TIP3 H177424 4.821 10.826 2.751 1.0258 -1.9681 1.1948 5305TIP3 H277425 4.823 10.922 2.867 0.0570 -0.0964 -0.2811 5306TIP3 OH277426 9.942 8.190 2.650 -0.3422 -0.4324 0.2961 5306TIP3 H177427 9.948 8.236 2.566 1.6462 -0.0461 0.5848 5306TIP3 H277428 9.883 8.244 2.703 0.3891 0.7316 -0.0343 5307TIP3 OH277429 2.830 5.881 1.177 -0.3049 0.2207 -0.4960 5307TIP3 H177430 2.811 5.952 1.239 1.1833 0.3965 -0.2140 5307TIP3 H277431 2.892 5.825 1.223 -3.3179 -2.7752 0.3322 5308TIP3 OH277432 6.304 6.385 0.197 -0.0425 -0.2610 0.1912 5308TIP3 H177433 6.323 6.476 0.172 1.0736 -0.2018 1.1822 5308TIP3 H277434 6.228 6.391 0.255 1.0106 0.2272 1.5509 5309TIP3 OH277435 6.248 7.598 3.463 0.0747 -0.0716 0.1487 5309TIP3 H177436 6.322 7.575 3.519 -0.7604 -0.7795 0.9900 5309TIP3 H277437 6.287 7.651 3.393 1.1527 0.8120 1.3619 5310TIP3 OH277438 2.222 0.983 2.227 0.1986 0.2986 0.0347 5310TIP3 H177439 2.266 1.038 2.291 -2.0090 2.8344 -0.4515 5310TIP3 H277440 2.246 1.021 2.142 -0.6347 -0.0509 -0.3664 5311TIP3 OH277441 10.827 0.437 1.114 0.5588 0.1909 0.4181 5311TIP3 H177442 10.772 0.379 1.061 1.3873 -0.1757 -0.0649 5311TIP3 H277443 10.782 0.521 1.114 0.0134 -0.0982 0.0207 5312TIP3 OH277444 11.508 7.110 7.038 -0.6228 0.3326 -0.9134 5312TIP3 H177445 11.560 7.117 6.958 -0.3170 3.8597 -0.5439 5312TIP3 H277446 11.572 7.098 7.108 -0.7317 -0.5395 -0.9537 5313TIP3 OH277447 4.432 2.900 2.931 -0.2397 -0.2418 -0.2368 5313TIP3 H177448 4.458 2.834 2.995 1.1559 1.2440 0.8149 5313TIP3 H277449 4.394 2.971 2.983 -0.3972 0.3939 -1.1891 5314TIP3 OH277450 11.654 6.574 10.098 -0.3366 -0.2439 0.3097 5314TIP3 H177451 11.595 6.649 10.088 0.7268 0.6588 0.5997 5314TIP3 H277452 11.599 6.498 10.081 -0.9340 0.6721 -2.5228 5315TIP3 OH277453 8.432 5.544 2.423 0.0306 -0.4211 -0.1256 5315TIP3 H177454 8.375 5.589 2.360 0.8662 1.8925 0.6579 5315TIP3 H277455 8.419 5.592 2.505 1.0352 -1.6124 0.7617 5316TIP3 OH277456 4.984 2.146 4.692 0.3575 -0.7413 -0.4741 5316TIP3 H177457 4.947 2.067 4.731 -1.9844 -0.3008 -1.5996 5316TIP3 H277458 4.968 2.136 4.598 0.8209 0.6597 -0.7285 5317TIP3 OH277459 2.708 4.073 9.792 -0.0310 -0.2392 -0.1992 5317TIP3 H177460 2.788 4.023 9.808 -0.1933 -0.6887 -0.7494 5317TIP3 H277461 2.730 4.130 9.719 0.1935 0.6058 0.5102 5318TIP3 OH277462 11.315 4.048 10.305 -0.0908 -0.1089 -0.5867 5318TIP3 H177463 11.268 3.988 10.247 -0.3038 -0.8251 0.2903 5318TIP3 H277464 11.253 4.066 10.376 0.2382 0.5698 -0.4586 5319TIP3 OH277465 0.220 11.265 10.843 -0.2622 0.3224 0.3062 5319TIP3 H177466 0.202 11.230 10.756 1.0034 0.8673 -0.1955 5319TIP3 H277467 0.157 11.220 10.900 -0.6474 -0.5538 -0.7720 5320TIP3 OH277468 5.905 5.805 8.585 0.3693 -0.5461 -0.2770 5320TIP3 H177469 5.893 5.710 8.576 -1.3597 -0.5700 1.4666 5320TIP3 H277470 5.832 5.833 8.641 -0.3168 2.1300 -2.3079 5321TIP3 OH277471 3.686 5.771 0.097 -0.3649 -0.4889 0.3711 5321TIP3 H177472 3.666 5.677 0.090 -1.7457 -0.1076 -1.4935 5321TIP3 H277473 3.611 5.814 0.056 1.3043 1.3566 -0.8687 5322TIP3 OH277474 10.353 0.021 2.608 -0.3276 0.2968 -0.3110 5322TIP3 H177475 10.344 0.110 2.641 1.2155 1.0789 -1.8825 5322TIP3 H277476 10.435 12.157 2.647 0.2558 0.3636 -1.4583 5323TIP3 OH277477 2.021 7.562 0.458 0.1538 0.5588 -0.6155 5323TIP3 H177478 1.968 7.642 0.453 -1.6419 -0.3402 1.8801 5323TIP3 H277479 2.097 7.588 0.510 -0.2812 0.7125 -0.0498 5324TIP3 OH277480 1.182 4.577 9.754 0.1384 0.1581 -0.0007 5324TIP3 H177481 1.108 4.609 9.804 0.4817 -0.1581 0.7341 5324TIP3 H277482 1.205 4.494 9.796 -1.0972 -1.3741 -2.2117 5325TIP3 OH277483 10.766 9.781 0.132 -0.0992 -0.3074 -0.4495 5325TIP3 H177484 10.677 9.807 0.153 0.8369 1.9653 1.1288 5325TIP3 H277485 10.790 9.836 0.057 0.4173 0.0939 0.0050 5326TIP3 OH277486 4.420 5.761 8.683 1.0107 0.0855 -0.3080 5326TIP3 H177487 4.502 5.806 8.702 3.1400 -1.1937 -5.1571 5326TIP3 H277488 4.444 5.670 8.670 -1.1929 -0.3861 -1.6550 5327TIP3 OH277489 11.444 1.295 2.465 0.5545 0.0323 -0.5175 5327TIP3 H177490 11.523 1.307 2.517 0.2574 2.0332 -0.4410 5327TIP3 H277491 11.436 1.377 2.415 -0.8130 -0.6121 -1.4168 5328TIP3 OH277492 6.156 9.589 1.059 0.4079 -0.0896 -0.3751 5328TIP3 H177493 6.086 9.644 1.025 -1.0925 -1.6045 0.0912 5328TIP3 H277494 6.237 9.636 1.038 -0.7687 2.1387 -0.1712 5329TIP3 OH277495 11.839 1.096 10.622 -0.6324 0.0744 -0.7048 5329TIP3 H177496 11.918 1.145 10.600 -0.7215 0.1561 -0.8557 5329TIP3 H277497 11.810 1.060 10.538 -1.2252 0.7596 -0.8108 5330TIP3 OH277498 9.878 11.138 3.136 -0.1518 0.0116 0.0936 5330TIP3 H177499 9.788 11.141 3.168 -0.2634 0.2194 -0.2295 5330TIP3 H277500 9.917 11.219 3.166 -0.2426 0.1857 -0.2495 5331TIP3 OH277501 6.525 5.987 9.847 -0.5610 0.5360 0.0220 5331TIP3 H177502 6.485 5.904 9.821 0.3222 0.2298 -0.3999 5331TIP3 H277503 6.472 6.017 9.921 0.8586 -1.9435 2.2037 5332TIP3 OH277504 3.031 5.761 0.628 0.6478 0.1627 -0.0566 5332TIP3 H177505 3.107 5.817 0.612 0.4859 0.4216 0.0669 5332TIP3 H277506 3.023 5.708 0.548 0.5395 0.6315 -0.3665 5333TIP3 OH277507 2.917 11.972 7.854 -0.4247 0.0454 0.6941 5333TIP3 H177508 2.940 11.879 7.843 1.8669 0.5624 0.5355 5333TIP3 H277509 2.831 11.980 7.813 -1.4863 -2.3276 2.2173 5334TIP3 OH277510 4.577 8.987 3.051 -0.4659 0.7883 -0.0385 5334TIP3 H177511 4.568 8.999 2.956 1.4629 -0.2327 -0.4059 5334TIP3 H277512 4.502 8.932 3.075 -0.7012 0.6341 -1.0818 5335TIP3 OH277513 9.371 4.660 0.983 -0.1245 -0.0241 0.1725 5335TIP3 H177514 9.454 4.693 0.951 -0.8652 0.9711 -0.8154 5335TIP3 H277515 9.376 4.668 1.078 0.7382 0.4236 0.0981 5336TIP3 OH277516 4.967 8.604 3.144 -0.6601 0.4274 -0.2291 5336TIP3 H177517 4.886 8.554 3.135 -0.2883 0.0863 -1.9045 5336TIP3 H277518 4.938 8.692 3.166 -1.3595 -0.2210 1.7369 5337TIP3 OH277519 2.715 6.926 7.611 0.4524 -0.1723 -0.1642 5337TIP3 H177520 2.638 6.975 7.639 -0.5318 -2.3408 1.2498 5337TIP3 H277521 2.780 6.943 7.679 1.0417 1.1531 -1.0258 5338TIP3 OH277522 11.497 6.109 10.254 -0.2338 -0.5121 0.3184 5338TIP3 H177523 11.462 6.176 10.195 0.2339 -0.4367 0.1154 5338TIP3 H277524 11.580 6.082 10.213 -0.3645 -1.1395 0.4539 5339TIP3 OH277525 1.577 7.043 7.702 0.1528 -0.5814 0.1076 5339TIP3 H177526 1.630 6.969 7.730 -0.8411 -1.2865 0.1984 5339TIP3 H277527 1.565 7.031 7.608 -1.6493 -1.6733 0.4302 5340TIP3 OH277528 11.382 8.899 2.148 -0.5670 0.8221 0.5460 5340TIP3 H177529 11.344 8.855 2.224 0.9905 -0.9600 0.3681 5340TIP3 H277530 11.460 8.848 2.127 -1.1926 0.9394 -2.5654 5341TIP3 OH277531 11.672 0.728 7.857 0.8772 0.1261 0.2468 5341TIP3 H177532 11.587 0.762 7.831 0.1898 -1.6972 -0.0501 5341TIP3 H277533 11.660 0.701 7.948 1.2605 0.2354 0.3314 5342TIP3 OH277534 5.921 2.505 1.622 0.6443 0.3203 0.9963 5342TIP3 H177535 5.998 2.482 1.570 0.8519 -0.6332 1.7003 5342TIP3 H277536 5.957 2.528 1.708 0.2085 0.7778 1.0614 5343TIP3 OH277537 8.485 1.601 10.101 0.3090 -0.7207 -0.2862 5343TIP3 H177538 8.443 1.656 10.034 0.3448 1.7516 1.6130 5343TIP3 H277539 8.575 1.590 10.070 -0.2568 -1.6168 -1.7504 5344TIP3 OH277540 3.246 0.374 10.644 0.1830 0.6697 0.7497 5344TIP3 H177541 3.246 0.428 10.564 -1.6494 2.3581 1.8069 5344TIP3 H277542 3.156 0.342 10.651 0.0944 1.2344 2.5605 5345TIP3 OH277543 0.563 7.000 7.290 0.1134 -0.5178 0.1963 5345TIP3 H177544 0.567 7.095 7.300 -1.6366 -0.3759 -0.1342 5345TIP3 H277545 0.593 6.983 7.201 0.2756 -0.2521 0.2017 5346TIP3 OH277546 0.273 11.008 1.807 -0.4179 0.1252 -0.1255 5346TIP3 H177547 0.296 11.095 1.838 0.9733 -0.0594 -0.5903 5346TIP3 H277548 0.337 10.988 1.739 -2.3556 -0.1589 -2.0032 5347TIP3 OH277549 3.617 7.108 1.235 -0.6781 0.0536 0.4744 5347TIP3 H177550 3.672 7.167 1.288 -0.9832 0.0571 0.7941 5347TIP3 H277551 3.544 7.163 1.207 -2.0289 -0.6159 2.4248 5348TIP3 OH277552 3.669 5.406 1.082 -0.0350 -0.5292 -0.2267 5348TIP3 H177553 3.575 5.400 1.099 0.0155 -0.7443 -0.0231 5348TIP3 H277554 3.709 5.406 1.169 0.1011 0.4501 -0.2821 5349TIP3 OH277555 10.895 2.014 1.960 0.4385 0.8472 0.0462 5349TIP3 H177556 10.931 2.044 1.876 1.0182 0.8475 0.2868 5349TIP3 H277557 10.851 1.932 1.939 2.1635 -0.1156 0.0442 5350TIP3 OH277558 5.805 8.045 10.925 0.3132 0.8310 0.7741 5350TIP3 H177559 5.856 8.087 10.994 3.0311 -0.9390 0.0268 5350TIP3 H277560 5.847 8.073 10.843 -1.2683 0.9167 -0.0541 5351TIP3 OH277561 0.309 8.606 7.713 0.0420 -0.8808 -0.0179 5351TIP3 H177562 0.315 8.546 7.638 1.6337 -1.1655 0.3015 5351TIP3 H277563 0.215 8.617 7.727 -0.3130 -0.3608 -2.4122 5352TIP3 OH277564 4.205 2.566 8.920 -0.4316 0.2925 0.3721 5352TIP3 H177565 4.294 2.532 8.906 -0.7274 0.4880 -2.4866 5352TIP3 H277566 4.204 2.651 8.877 -1.5805 1.0354 1.7849 5353TIP3 OH277567 4.794 5.797 8.496 -0.2543 -0.0197 -0.7115 5353TIP3 H177568 4.876 5.804 8.447 1.1547 -3.5186 0.8349 5353TIP3 H277569 4.753 5.883 8.485 3.3340 1.7585 -1.9829 5354TIP3 OH277570 1.172 6.314 10.488 0.6717 0.3009 0.4701 5354TIP3 H177571 1.156 6.388 10.430 -0.7710 0.9353 1.6069 5354TIP3 H277572 1.254 6.276 10.457 0.4284 1.1728 -1.3630 5355TIP3 OH277573 5.776 5.783 1.011 -0.3809 0.3098 -0.2677 5355TIP3 H177574 5.823 5.858 0.974 2.4528 -0.8029 0.7943 5355TIP3 H277575 5.778 5.799 1.105 1.2264 -1.5011 0.0716 5356TIP3 OH277576 3.698 11.856 0.552 0.0634 -0.1828 -0.7632 5356TIP3 H177577 3.757 11.914 0.601 -0.5443 -0.3106 0.1399 5356TIP3 H277578 3.630 11.831 0.616 -0.9993 0.0105 -1.7839 5357TIP3 OH277579 10.514 5.114 10.988 0.4334 0.1107 -0.1462 5357TIP3 H177580 10.471 5.110 0.005 -1.6779 0.3437 -1.1448 5357TIP3 H277581 10.519 5.208 10.968 0.1392 0.0298 -0.6303 5358TIP3 OH277582 9.933 11.117 0.058 -0.3377 0.2308 -0.0992 5358TIP3 H177583 10.021 11.089 0.081 -0.4577 0.3658 0.5289 5358TIP3 H277584 9.877 11.041 0.076 -0.4133 0.2951 -0.0557 5359TIP3 OH277585 7.434 5.767 9.705 -0.0174 -0.0239 0.2195 5359TIP3 H177586 7.382 5.694 9.673 -0.1925 0.6256 -1.0386 5359TIP3 H277587 7.487 5.730 9.776 -0.2921 -1.2919 -0.2187 5360TIP3 OH277588 7.956 0.783 0.661 0.0816 0.3209 -0.0266 5360TIP3 H177589 7.949 0.877 0.676 1.8268 0.5667 -0.5343 5360TIP3 H277590 8.049 0.768 0.645 -0.2479 -1.4053 -0.5468 5361TIP3 OH277591 9.001 8.937 10.306 -0.3985 0.0008 0.3256 5361TIP3 H177592 8.994 8.960 10.399 -0.7392 1.5984 -0.0514 5361TIP3 H277593 8.980 9.019 10.260 1.7368 -0.1982 -1.1496 5362TIP3 OH277594 7.363 0.042 8.752 0.3639 0.1513 -0.4302 5362TIP3 H177595 7.355 12.131 8.805 -0.7894 0.3875 -0.2303 5362TIP3 H277596 7.382 0.009 8.664 2.0025 -0.2506 0.0344 5363TIP3 OH277597 3.204 7.621 2.654 0.4421 0.0912 -0.4111 5363TIP3 H177598 3.189 7.528 2.639 -0.1088 0.3408 -1.5110 5363TIP3 H277599 3.136 7.647 2.716 1.8388 -0.6399 1.5499 5364TIP3 OH277600 0.180 3.548 0.092 -0.3389 0.3854 -0.0261 5364TIP3 H177601 0.236 3.625 0.103 -0.3332 0.3105 0.4950 5364TIP3 H277602 0.138 3.537 0.177 -1.6556 0.8347 -0.5939 5365TIP3 OH277603 5.907 3.870 8.672 0.0118 0.6815 -0.3041 5365TIP3 H177604 5.885 3.918 8.752 -0.8307 0.1380 -0.1999 5365TIP3 H277605 5.840 3.896 8.609 0.6919 1.1304 -0.8519 5366TIP3 OH277606 0.879 2.453 9.903 0.1544 0.5539 0.1871 5366TIP3 H177607 0.873 2.410 9.988 -0.1729 0.0131 -0.1026 5366TIP3 H277608 0.956 2.414 9.862 0.3136 0.8165 0.2347 5367TIP3 OH277609 2.149 10.585 7.682 -0.3427 0.1785 0.2841 5367TIP3 H177610 2.213 10.606 7.614 -0.9499 0.7236 -0.1288 5367TIP3 H277611 2.123 10.495 7.663 0.6481 -0.2220 0.7463 5368TIP3 OH277612 4.224 8.336 7.643 0.5810 0.2592 0.6553 5368TIP3 H177613 4.268 8.253 7.662 1.6117 1.0382 1.8455 5368TIP3 H277614 4.157 8.343 7.712 -1.4059 -0.8518 -1.0569 5369TIP3 OH277615 11.438 11.439 2.383 -0.2920 -0.2416 0.1169 5369TIP3 H177616 11.432 11.515 2.325 1.7410 0.3597 0.6082 5369TIP3 H277617 11.364 11.384 2.359 -0.5170 0.8333 -1.8190 5370TIP3 OH277618 4.296 5.742 10.645 -0.1511 -0.2780 -0.2824 5370TIP3 H177619 4.224 5.757 10.706 -0.8946 -0.9066 -0.9707 5370TIP3 H277620 4.330 5.656 10.668 1.7968 0.8516 1.3908 5371TIP3 OH277621 9.257 5.140 3.015 -0.1152 -0.1277 0.2342 5371TIP3 H177622 9.180 5.170 3.062 -0.4026 1.9304 -1.4144 5371TIP3 H277623 9.249 5.045 3.014 -2.4323 0.0189 0.4202 5372TIP3 OH277624 0.733 11.660 7.358 -0.2430 -0.0013 -0.5558 5372TIP3 H177625 0.694 11.581 7.320 1.0185 -0.1086 -1.6947 5372TIP3 H277626 0.659 11.705 7.400 -1.6090 -0.2429 -2.5210 5373TIP3 OH277627 8.216 3.449 10.454 -0.2762 0.1341 0.0523 5373TIP3 H177628 8.177 3.499 10.382 1.2935 -0.4140 -1.2511 5373TIP3 H277629 8.286 3.398 10.412 2.7029 1.9520 2.3722 5374TIP3 OH277630 6.106 2.676 2.625 0.1290 -0.4925 0.4015 5374TIP3 H177631 6.087 2.765 2.656 0.2076 -0.5896 0.7315 5374TIP3 H277632 6.170 2.689 2.555 1.5164 -0.3942 1.6420 5375TIP3 OH277633 0.082 6.162 2.029 0.1175 0.0116 0.2669 5375TIP3 H177634 0.050 6.120 1.949 -2.1370 0.4388 0.8712 5375TIP3 H277635 0.083 6.255 2.007 2.8791 -0.0722 -0.3221 5376TIP3 OH277636 5.130 7.984 0.875 0.3147 0.1227 0.2386 5376TIP3 H177637 5.125 7.890 0.858 -0.1888 0.0504 0.7238 5376TIP3 H277638 5.177 8.020 0.800 -0.4628 -0.3711 -0.5119 5377TIP3 OH277639 10.573 8.158 8.418 0.0812 0.4931 -0.0950 5377TIP3 H177640 10.594 8.104 8.494 2.2771 1.1226 -0.1636 5377TIP3 H277641 10.519 8.229 8.452 -1.4383 -0.7926 0.2869 5378TIP3 OH277642 8.101 7.918 2.076 -0.3383 -0.1111 0.0056 5378TIP3 H177643 8.022 7.904 2.129 -0.9012 -2.0791 -1.2183 5378TIP3 H277644 8.166 7.860 2.115 0.5439 1.5111 1.0115 5379TIP3 OH277645 11.327 7.497 1.908 0.1215 -0.9318 0.4051 5379TIP3 H177646 11.400 7.477 1.849 -0.4163 -0.2382 -0.5338 5379TIP3 H277647 11.288 7.412 1.928 0.4174 -1.1944 -0.1167 5380TIP3 OH277648 3.216 4.772 10.167 0.3325 -0.1504 -0.1833 5380TIP3 H177649 3.212 4.853 10.218 -0.9227 0.0415 -0.5491 5380TIP3 H277650 3.145 4.718 10.202 -0.7167 0.0712 -1.8548 5381TIP3 OH277651 4.616 9.227 3.407 -0.3278 -0.7004 -0.5381 5381TIP3 H177652 4.569 9.158 3.454 -2.6326 -0.0604 -1.7558 5381TIP3 H277653 4.635 9.292 3.474 -0.8671 -1.1497 0.0632 5382TIP3 OH277654 2.022 4.402 7.426 -0.3496 -0.4721 -0.2544 5382TIP3 H177655 2.108 4.364 7.443 -0.0549 0.8383 1.4800 5382TIP3 H277656 2.020 4.417 7.331 1.5355 -0.0700 -0.2657 5383TIP3 OH277657 1.547 0.616 1.654 0.0418 0.1783 0.1999 5383TIP3 H177658 1.586 0.607 1.566 -1.2875 1.7846 -0.6109 5383TIP3 H277659 1.622 0.616 1.713 0.9844 -0.7892 -0.9442 5384TIP3 OH277660 9.019 11.718 2.797 0.8630 0.3176 -0.4561 5384TIP3 H177661 9.037 11.631 2.761 1.1058 -1.1707 2.8195 5384TIP3 H277662 9.098 11.769 2.780 1.3113 -0.5869 -1.1651 5385TIP3 OH277663 11.775 10.371 3.288 -0.1907 -0.1057 0.5557 5385TIP3 H177664 11.794 10.277 3.284 3.5251 0.4850 1.0598 5385TIP3 H277665 11.814 10.400 3.370 -2.2346 1.7763 0.9626 5386TIP3 OH277666 10.608 0.553 7.934 -0.6119 -0.0789 0.4207 5386TIP3 H177667 10.657 0.471 7.946 -0.4450 0.1356 1.2176 5386TIP3 H277668 10.541 0.531 7.869 1.2656 -0.0766 -1.6205 5387TIP3 OH277669 2.251 2.709 0.908 0.5284 -0.0771 -0.0608 5387TIP3 H177670 2.203 2.661 0.976 2.5301 -0.8546 0.8955 5387TIP3 H277671 2.285 2.786 0.953 -2.6485 2.4796 -1.5796 5388TIP3 OH277672 1.344 12.062 1.354 0.2429 1.0242 0.6366 5388TIP3 H177673 1.364 12.110 1.435 -0.3041 0.4846 1.1022 5388TIP3 H277674 1.315 12.130 1.293 1.5612 1.5702 0.5678 5389TIP3 OH277675 2.739 5.308 1.522 0.3482 0.3114 0.3217 5389TIP3 H177676 2.764 5.224 1.561 0.5508 -1.0733 -2.5821 5389TIP3 H277677 2.814 5.365 1.538 1.8734 -1.2498 -0.9203 5390TIP3 OH277678 3.699 5.074 9.228 0.0280 0.0394 0.3228 5390TIP3 H177679 3.693 5.145 9.164 1.3579 -0.4558 -0.3978 5390TIP3 H277680 3.609 5.049 9.244 -0.3835 0.7649 -0.7107 5391TIP3 OH277681 8.997 1.404 2.472 0.4268 -0.6599 -0.2696 5391TIP3 H177682 8.961 1.417 2.385 -2.5328 -2.1052 0.6136 5391TIP3 H277683 8.937 1.450 2.530 0.0112 -3.0164 1.2879 5392TIP3 OH277684 11.524 11.769 4.098 -0.7093 -0.8634 0.2171 5392TIP3 H177685 11.583 11.761 4.173 -0.3699 0.8558 0.1847 5392TIP3 H277686 11.572 11.729 4.025 1.1699 1.8106 -0.1518 5393TIP3 OH277687 6.133 1.967 9.837 0.6056 -0.1354 -0.3585 5393TIP3 H177688 6.178 1.995 9.917 -1.1251 -1.9293 1.3277 5393TIP3 H277689 6.189 1.899 9.800 -0.8105 -2.8695 2.1136 5394TIP3 OH277690 3.952 1.347 7.477 -0.4058 0.0417 -1.0338 5394TIP3 H177691 3.927 1.278 7.416 -1.4935 -0.9934 0.4956 5394TIP3 H277692 3.984 1.418 7.422 0.3846 -1.5335 -2.6818 5395TIP3 OH277693 4.122 7.662 9.617 0.0399 -0.1406 0.2109 5395TIP3 H177694 4.096 7.587 9.670 -1.9339 -0.0249 -0.5363 5395TIP3 H277695 4.160 7.723 9.680 -3.9937 0.8394 1.9833 5396TIP3 OH277696 10.195 7.628 6.730 0.1665 0.0322 -0.2367 5396TIP3 H177697 10.213 7.587 6.645 -0.7471 1.3671 -1.1236 5396TIP3 H277698 10.234 7.715 6.723 -0.0225 0.1983 0.6672 5397TIP3 OH277699 9.880 8.579 10.688 -0.0420 0.0611 0.2413 5397TIP3 H177700 9.898 8.549 10.777 0.3312 2.0917 0.9032 5397TIP3 H277701 9.965 8.610 10.656 -0.4268 0.5895 -0.3037 5398TIP3 OH277702 2.030 0.365 8.198 -0.1947 -0.1480 0.0724 5398TIP3 H177703 1.993 0.423 8.265 1.1418 0.1297 0.6112 5398TIP3 H277704 2.111 0.332 8.237 -0.2126 -1.2778 -0.7877 5399TIP3 OH277705 11.730 0.943 9.942 -0.2274 -0.0814 0.6346 5399TIP3 H177706 11.668 0.984 10.003 -1.5491 -1.4582 0.2881 5399TIP3 H277707 11.710 0.849 9.948 0.3833 -0.3487 -1.0898 5400TIP3 OH277708 8.818 0.058 2.709 0.4670 -0.2419 -0.4264 5400TIP3 H177709 8.883 0.012 2.762 1.0902 -0.0474 -1.0058 5400TIP3 H277710 8.842 0.151 2.718 -0.1824 -0.1036 -0.0545 5401TIP3 OH277711 7.951 8.631 1.460 0.0888 -0.0438 -0.2064 5401TIP3 H177712 7.982 8.590 1.379 -0.5724 -1.5804 0.2846 5401TIP3 H277713 7.976 8.569 1.529 -1.5114 0.0557 0.4948 5402TIP3 OH277714 2.695 8.561 0.567 0.1798 -0.3876 -0.1792 5402TIP3 H177715 2.682 8.471 0.538 -0.2265 -0.2225 -0.5173 5402TIP3 H277716 2.777 8.588 0.527 0.7138 -0.8666 0.5717 5403TIP3 OH277717 4.524 2.713 1.554 0.2631 -0.0505 0.1895 5403TIP3 H177718 4.463 2.707 1.628 0.5946 1.0954 0.5717 5403TIP3 H277719 4.523 2.626 1.515 0.5451 -0.8789 1.9308 5404TIP3 OH277720 3.266 11.948 9.948 -0.0273 0.1030 0.3221 5404TIP3 H177721 3.353 11.990 9.950 1.4247 -2.5756 -1.1460 5404TIP3 H277722 3.285 11.855 9.937 -3.1172 -0.4111 -1.8136 5405TIP3 OH277723 4.412 0.351 10.928 0.0671 -0.0008 0.3400 5405TIP3 H177724 4.458 0.363 10.845 -1.4328 1.1328 -0.3819 5405TIP3 H277725 4.469 0.391 10.993 0.3321 0.9626 -0.4607 5406TIP3 OH277726 5.179 9.024 9.005 -0.1028 0.2016 0.2714 5406TIP3 H177727 5.099 8.983 8.972 -0.4724 -0.6533 2.1033 5406TIP3 H277728 5.175 9.012 9.100 2.2594 0.0374 0.4123 5407TIP3 OH277729 3.166 9.912 1.862 0.3504 0.0185 -0.2789 5407TIP3 H177730 3.078 9.915 1.823 0.0831 -0.2014 0.2903 5407TIP3 H277731 3.217 9.976 1.812 0.0637 -0.3750 -1.0921 5408TIP3 OH277732 11.230 5.815 7.853 0.0443 -0.1621 -0.9797 5408TIP3 H177733 11.324 5.797 7.847 0.8753 1.0384 3.9038 5408TIP3 H277734 11.224 5.911 7.855 -1.3927 -0.2087 -1.6205 5409TIP3 OH277735 1.691 6.672 3.346 0.5212 0.0743 -0.6590 5409TIP3 H177736 1.622 6.726 3.383 0.1482 0.4090 -1.8295 5409TIP3 H277737 1.756 6.735 3.314 2.0181 -0.2275 1.5342 5410TIP3 OH277738 6.296 5.165 9.392 0.1910 0.0659 -0.3243 5410TIP3 H177739 6.309 5.113 9.471 -1.7051 -1.5355 -0.9721 5410TIP3 H277740 6.233 5.115 9.341 1.1757 1.1677 -2.7679 5411TIP3 OH277741 3.265 8.528 2.609 0.3138 0.2776 -0.1210 5411TIP3 H177742 3.198 8.501 2.546 0.0882 0.5500 -0.0027 5411TIP3 H277743 3.267 8.624 2.601 0.0300 0.3394 0.5407 5412TIP3 OH277744 4.992 5.049 1.178 0.1774 -0.4641 0.2248 5412TIP3 H177745 5.082 5.053 1.210 -0.3426 -0.7558 1.7878 5412TIP3 H277746 4.966 5.140 1.169 1.0582 -0.3465 -1.6012 5413TIP3 OH277747 1.942 10.157 1.825 0.1257 -0.1187 0.1676 5413TIP3 H177748 1.988 10.169 1.742 -0.7799 1.3910 -0.1558 5413TIP3 H277749 2.009 10.123 1.884 1.4928 1.2455 -0.5104 5414TIP3 OH277750 5.628 1.276 0.813 0.4519 0.0333 0.7599 5414TIP3 H177751 5.701 1.314 0.765 -1.5773 -0.2235 -2.8753 5414TIP3 H277752 5.558 1.341 0.804 -0.6711 -1.0519 1.4633 5415TIP3 OH277753 3.843 10.081 10.085 0.0201 0.0585 -0.0073 5415TIP3 H177754 3.841 10.141 10.159 0.0026 0.5635 -0.4089 5415TIP3 H277755 3.911 10.116 10.027 -1.1924 0.7085 -1.0838 5416TIP3 OH277756 3.798 11.494 10.395 -0.3678 0.2718 0.6766 5416TIP3 H177757 3.789 11.471 10.488 -0.9646 1.5398 0.9607 5416TIP3 H277758 3.734 11.565 10.382 0.7001 1.0894 -0.3521 5417TIP3 OH277759 3.090 4.394 10.140 -0.3261 0.0772 -0.5319 5417TIP3 H177760 3.036 4.317 10.157 0.2038 -0.1064 0.4144 5417TIP3 H277761 3.079 4.449 10.219 -0.0279 0.5652 -0.8235 5418TIP3 OH277762 10.429 4.240 3.057 0.1016 -0.1503 -0.0590 5418TIP3 H177763 10.366 4.223 2.987 -0.2055 -4.0880 0.9448 5418TIP3 H277764 10.498 4.175 3.044 0.1425 -0.8950 3.0735 5419TIP3 OH277765 4.786 1.798 1.725 -0.4335 0.3076 -0.0361 5419TIP3 H177766 4.877 1.804 1.697 -0.8003 2.5822 -1.0077 5419TIP3 H277767 4.735 1.806 1.644 -1.5272 -0.6197 0.5213 5420TIP3 OH277768 0.983 4.076 2.695 -0.3475 -0.3750 -0.0465 5420TIP3 H177769 1.004 4.131 2.620 -0.6232 -1.5483 -1.0277 5420TIP3 H277770 1.067 4.055 2.734 -0.2359 0.6748 0.3062 5421TIP3 OH277771 6.084 7.043 9.380 0.2676 -0.9003 0.3426 5421TIP3 H177772 6.015 7.055 9.445 -0.3548 -0.3696 -0.3955 5421TIP3 H277773 6.039 7.050 9.295 1.1747 -0.8621 -0.1510 5422TIP3 OH277774 3.034 7.861 3.256 0.3501 0.0599 0.2491 5422TIP3 H177775 2.994 7.813 3.184 0.7999 -0.5335 0.3914 5422TIP3 H277776 3.121 7.821 3.267 1.1036 1.4879 -0.2243 5423TIP3 OH277777 6.314 0.966 8.352 0.8993 0.2065 -0.0623 5423TIP3 H177778 6.283 0.967 8.261 1.8915 -0.7733 -0.4408 5423TIP3 H277779 6.281 0.884 8.388 1.0544 0.2818 0.2562 5424TIP3 OH277780 0.281 1.517 1.539 -0.3108 0.2715 -0.2889 5424TIP3 H177781 0.188 1.537 1.552 -0.5711 -0.9873 -0.1214 5424TIP3 H277782 0.294 1.525 1.444 -0.6774 0.1033 -0.3543 5425TIP3 OH277783 5.066 1.356 3.494 -0.6995 0.5844 -0.0280 5425TIP3 H177784 5.127 1.392 3.559 -0.1776 0.6621 -0.5614 5425TIP3 H277785 5.048 1.429 3.435 0.3148 -0.0014 -1.0786 5426TIP3 OH277786 2.596 3.898 1.996 -0.5523 0.4949 -0.2644 5426TIP3 H177787 2.602 3.991 1.974 2.2613 0.5414 0.3662 5426TIP3 H277788 2.600 3.895 2.092 1.0920 -0.3190 -0.3303 5427TIP3 OH277789 0.348 10.891 7.143 -0.0607 0.6089 -0.4849 5427TIP3 H177790 0.331 10.800 7.167 -1.1182 0.6824 -0.8590 5427TIP3 H277791 0.418 10.887 7.078 -0.6298 -0.0170 -1.0758 5428TIP3 OH277792 1.233 5.037 0.385 0.1316 0.2843 0.1706 5428TIP3 H177793 1.228 4.958 0.439 0.5332 0.0285 -0.1510 5428TIP3 H277794 1.181 5.102 0.431 -0.6564 -0.3344 0.1672 5429TIP3 OH277795 5.011 3.697 10.677 -0.0344 -0.1818 0.0112 5429TIP3 H177796 4.923 3.686 10.641 0.6327 0.0087 -1.8022 5429TIP3 H277797 5.033 3.612 10.714 -0.6471 -0.4914 -0.3218 5430TIP3 OH277798 1.663 7.996 10.043 0.3518 0.3313 0.1981 5430TIP3 H177799 1.622 7.932 10.102 0.1585 -0.3562 -0.6660 5430TIP3 H277800 1.594 8.059 10.025 0.5104 0.7431 0.9638 5431TIP3 OH277801 2.030 10.831 0.325 0.1070 0.6268 -0.0906 5431TIP3 H177802 2.072 10.858 0.243 1.0569 0.9990 0.5037 5431TIP3 H277803 2.098 10.783 0.372 -1.3292 -2.4803 -0.8733 5432TIP3 OH277804 11.448 6.385 6.368 0.1573 -0.0286 -0.5828 5432TIP3 H177805 11.472 6.371 6.276 -1.1852 0.7884 -1.0899 5432TIP3 H277806 11.450 6.480 6.378 0.6100 -0.1283 0.3454 5433TIP3 OH277807 10.839 3.603 8.409 0.0457 0.3789 0.2591 5433TIP3 H177808 10.933 3.590 8.394 0.1952 -0.2323 1.5879 5433TIP3 H277809 10.796 3.548 8.344 0.6289 -0.5857 0.6790 5434TIP3 OH277810 5.325 8.607 10.087 -1.1017 0.6104 0.2901 5434TIP3 H177811 5.245 8.630 10.040 -1.2854 -1.2325 -0.3685 5434TIP3 H277812 5.350 8.521 10.052 1.7247 1.5333 -0.2440 5435TIP3 OH277813 4.814 7.565 8.120 -0.1826 0.0304 0.4624 5435TIP3 H177814 4.801 7.613 8.202 -0.5157 -0.3123 0.6121 5435TIP3 H277815 4.858 7.485 8.146 0.7968 0.4462 0.1556 5436TIP3 OH277816 4.556 12.036 9.718 -0.3082 -0.9472 -0.3803 5436TIP3 H177817 4.466 12.066 9.706 0.2996 1.1815 0.0404 5436TIP3 H277818 4.558 12.002 9.808 -0.5803 -0.5546 -0.2219 5437TIP3 OH277819 11.050 5.304 0.878 0.2074 0.0779 -0.2230 5437TIP3 H177820 10.956 5.302 0.860 0.2933 0.0354 -0.7021 5437TIP3 H277821 11.086 5.236 0.821 0.4949 -0.0892 0.1597 5438TIP3 OH277822 12.120 8.950 1.759 0.0884 -0.3146 0.2734 5438TIP3 H177823 0.045 8.973 1.750 0.6708 -1.5890 2.2271 5438TIP3 H277824 12.078 9.030 1.788 0.3561 0.5273 -1.5014 5439TIP3 OH277825 10.731 7.234 8.027 -0.1158 -0.3219 0.7385 5439TIP3 H177826 10.679 7.252 8.105 -1.3599 -0.9727 0.1099 5439TIP3 H277827 10.745 7.139 8.029 -0.0371 -0.3233 0.2491 5440TIP3 OH277828 9.130 6.021 2.145 -0.1848 0.1021 0.4075 5440TIP3 H177829 9.189 6.085 2.184 0.1050 0.7188 -0.9772 5440TIP3 H277830 9.048 6.030 2.193 -0.4376 2.1489 -0.3105 5441TIP3 OH277831 9.534 9.261 0.685 0.0135 0.1878 0.1413 5441TIP3 H177832 9.568 9.268 0.596 -0.2060 2.0861 0.1715 5441TIP3 H277833 9.607 9.287 0.741 0.3284 -1.5432 0.5831 5442TIP3 OH277834 0.313 1.132 1.111 0.3435 1.0276 0.3958 5442TIP3 H177835 0.289 1.064 1.173 0.1226 0.6302 -0.1162 5442TIP3 H277836 0.244 1.198 1.120 0.5001 1.1374 0.8146 5443TIP3 OH277837 2.301 5.238 9.243 -0.2922 0.1927 -0.4242 5443TIP3 H177838 2.354 5.192 9.178 -1.0911 -0.8537 -0.3602 5443TIP3 H277839 2.212 5.236 9.207 -0.5016 0.8434 0.0398 5444TIP3 OH277840 1.273 11.761 1.268 0.1116 0.1872 -0.2321 5444TIP3 H177841 1.232 11.687 1.224 -1.1525 0.5433 0.2915 5444TIP3 H277842 1.210 11.786 1.336 0.7227 1.4402 -0.0987 5445TIP3 OH277843 7.711 1.905 3.349 -0.1872 0.1793 0.2222 5445TIP3 H177844 7.689 1.994 3.375 -1.9448 0.3953 -1.7025 5445TIP3 H277845 7.797 1.913 3.306 -0.8239 1.1632 -0.9108 5446TIP3 OH277846 10.742 12.123 7.561 -0.6530 -0.6301 -0.5221 5446TIP3 H177847 10.795 12.111 7.640 -3.2202 -1.3907 1.2217 5446TIP3 H277848 10.767 0.041 7.528 2.3849 -1.3863 -0.4615 5447TIP3 OH277849 1.090 2.297 9.152 -0.5111 0.1716 -0.7045 5447TIP3 H177850 1.058 2.357 9.219 -0.8915 -0.3668 -0.3887 5447TIP3 H277851 1.069 2.210 9.186 2.9427 -0.3756 0.4269 5448TIP3 OH277852 0.239 9.643 2.510 -0.4245 0.0445 -0.4418 5448TIP3 H177853 0.264 9.551 2.514 0.2103 0.2248 0.1187 5448TIP3 H277854 0.145 9.644 2.528 -0.2522 -0.4257 0.5693 5449TIP3 OH277855 11.431 3.420 8.995 -0.6268 0.1325 -0.0539 5449TIP3 H177856 11.424 3.330 8.965 -1.4456 0.5045 -1.0478 5449TIP3 H277857 11.480 3.415 9.077 0.9111 -1.0199 -0.9983 5450TIP3 OH277858 2.791 4.801 10.895 -0.3573 -0.4317 -0.2576 5450TIP3 H177859 2.766 4.891 10.877 -0.2706 -0.1651 0.8527 5450TIP3 H277860 2.831 4.770 10.814 -2.6428 -0.3012 -1.5276 5451TIP3 OH277861 2.961 8.951 1.219 -0.2686 0.5480 0.0700 5451TIP3 H177862 2.882 8.903 1.194 0.3808 0.5204 -2.0805 5451TIP3 H277863 3.000 8.899 1.289 -1.9095 0.3433 0.8840 5452TIP3 OH277864 1.189 10.031 7.253 0.0165 -0.2196 -0.0527 5452TIP3 H177865 1.096 10.023 7.275 0.5057 0.8419 2.8902 5452TIP3 H277866 1.194 10.106 7.194 -0.8302 1.2724 1.6708 5453TIP3 OH277867 6.147 0.240 0.481 0.2658 -0.4114 -0.2866 5453TIP3 H177868 6.073 0.270 0.429 1.3778 -0.7449 -2.1785 5453TIP3 H277869 6.223 0.284 0.443 0.9405 1.4953 2.8579 5454TIP3 OH277870 2.840 8.722 7.929 0.0698 0.3894 0.3289 5454TIP3 H177871 2.832 8.730 8.024 -1.1367 0.5201 0.2356 5454TIP3 H277872 2.891 8.798 7.902 -1.4823 1.6065 0.6577 5455TIP3 OH277873 8.904 4.521 7.700 -0.2531 0.2908 -0.0644 5455TIP3 H177874 8.993 4.549 7.722 -0.0540 -0.8126 0.6070 5455TIP3 H277875 8.902 4.427 7.721 -1.4859 0.2341 -0.3441 5456TIP3 OH277876 12.096 0.335 10.175 -0.4730 -0.0153 -0.2631 5456TIP3 H177877 12.065 0.319 10.086 -0.3824 -1.0881 -0.1155 5456TIP3 H277878 12.022 0.312 10.231 -0.4919 0.5447 -0.0421 5457TIP3 OH277879 10.992 3.076 9.993 0.2733 -0.3831 0.0266 5457TIP3 H177880 10.954 3.164 9.997 -0.5513 -0.6708 -1.1522 5457TIP3 H277881 11.063 3.078 10.058 0.6133 1.3166 -0.3518 5458TIP3 OH277882 10.623 0.816 1.799 -0.1143 -0.0854 -0.2562 5458TIP3 H177883 10.712 0.852 1.794 -0.3788 0.5153 -0.6921 5458TIP3 H277884 10.572 0.884 1.843 -0.1106 -0.9323 1.1283 5459TIP3 OH277885 7.032 11.692 0.161 -0.0577 -0.2794 0.1770 5459TIP3 H177886 7.064 11.698 0.251 -2.2744 -0.6900 1.0692 5459TIP3 H277887 6.994 11.604 0.156 1.0354 -0.6967 -1.5560 5460TIP3 OH277888 12.025 2.678 8.279 -0.2154 0.7248 0.6505 5460TIP3 H177889 12.109 2.635 8.264 -0.1874 0.6099 1.1118 5460TIP3 H277890 12.041 2.733 8.357 -0.8823 -0.1690 1.4420 5461TIP3 OH277891 4.932 7.912 11.053 -0.3819 0.9085 -0.3456 5461TIP3 H177892 4.929 8.003 11.024 -1.2197 0.0347 -3.3415 5461TIP3 H277893 4.930 7.860 10.972 0.1380 -1.8000 1.2287 5462TIP3 OH277894 1.562 10.966 9.572 -0.0665 0.3440 0.7834 5462TIP3 H177895 1.512 10.992 9.650 0.1150 0.0444 1.0009 5462TIP3 H277896 1.587 10.875 9.590 2.1705 1.0558 1.5068 5463TIP3 OH277897 3.950 7.182 3.359 -0.2787 0.2412 -0.1829 5463TIP3 H177898 4.030 7.137 3.333 0.3425 1.8040 -1.1445 5463TIP3 H277899 3.934 7.153 3.449 0.7474 -0.9248 -0.3468 5464TIP3 OH277900 1.598 4.555 0.839 0.1815 0.2581 0.5350 5464TIP3 H177901 1.673 4.498 0.858 0.4622 0.7618 0.9431 5464TIP3 H277902 1.559 4.572 0.924 -0.2449 0.2164 0.3507 5465TIP3 OH277903 4.425 10.462 9.374 0.0382 0.1587 -0.4015 5465TIP3 H177904 4.490 10.406 9.417 -0.5653 -1.6893 -1.7566 5465TIP3 H277905 4.470 10.496 9.297 0.5100 1.8834 0.5989 5466TIP3 OH277906 8.822 8.442 0.127 -0.4622 -0.1730 -0.1497 5466TIP3 H177907 8.756 8.385 0.168 -0.3597 -0.7318 -0.7534 5466TIP3 H277908 8.845 8.504 0.196 -0.3486 -1.0561 0.6339 5467TIP3 OH277909 5.772 7.611 7.990 -0.6118 -0.3381 0.5873 5467TIP3 H177910 5.748 7.636 8.080 0.6243 -0.5551 0.9891 5467TIP3 H277911 5.723 7.530 7.975 -0.2014 -0.7442 1.3690 5468TIP3 OH277912 8.406 5.448 9.232 0.1100 -0.1005 0.3454 5468TIP3 H177913 8.431 5.521 9.175 1.9532 0.5105 1.8596 5468TIP3 H277914 8.414 5.371 9.177 -0.8314 0.6967 -0.9775 5469TIP3 OH277915 8.508 4.465 2.069 -0.4345 0.2952 0.2345 5469TIP3 H177916 8.591 4.465 2.116 0.4383 -0.0389 -1.2368 5469TIP3 H277917 8.441 4.457 2.137 0.7971 -0.6276 1.3732 5470TIP3 OH277918 8.115 9.992 9.470 0.2576 0.2969 -0.1108 5470TIP3 H177919 8.034 10.041 9.457 0.7564 1.0007 -0.6910 5470TIP3 H277920 8.128 9.943 9.389 -0.2007 -0.7685 0.4415 5471TIP3 OH277921 2.849 8.352 0.833 0.5332 0.2431 -0.3808 5471TIP3 H177922 2.890 8.438 0.837 -0.1837 0.5520 0.8193 5471TIP3 H277923 2.759 8.369 0.805 -0.5211 0.2890 2.6404 5472TIP3 OH277924 11.076 6.527 10.240 -0.7436 -0.2382 -0.3361 5472TIP3 H177925 10.981 6.533 10.229 -0.6813 1.7017 -0.1871 5472TIP3 H277926 11.098 6.602 10.295 0.8123 -1.0646 0.2337 5473TIP3 OH277927 10.012 10.266 10.959 -0.1267 0.2384 -0.3347 5473TIP3 H177928 10.070 10.205 10.914 1.1311 -0.4794 2.0694 5473TIP3 H277929 10.071 10.329 11.001 -1.1424 0.3723 0.9623 5474TIP3 OH277930 2.631 9.868 7.986 -0.3183 -0.0758 -0.2839 5474TIP3 H177931 2.666 9.803 8.047 -1.0870 1.3997 1.8497 5474TIP3 H277932 2.537 9.852 7.984 -0.5699 1.0897 0.5276 5475TIP3 OH277933 9.703 3.177 1.421 -0.2398 -0.5073 -0.0996 5475TIP3 H177934 9.719 3.189 1.514 -0.2739 2.1772 -0.3395 5475TIP3 H277935 9.610 3.197 1.410 0.3682 2.3342 -1.0073 5476TIP3 OH277936 2.023 10.830 1.688 0.0346 -0.0830 0.6882 5476TIP3 H177937 2.066 10.914 1.672 -1.1357 0.8323 2.1802 5476TIP3 H277938 2.064 10.797 1.768 0.5095 -0.9744 0.0946 5477TIP3 OH277939 8.639 10.634 3.004 -0.0507 0.2991 0.5992 5477TIP3 H177940 8.712 10.588 3.045 -0.3530 -0.6742 0.0854 5477TIP3 H277941 8.562 10.579 3.022 0.0405 -1.1047 -2.5781 5478TIP3 OH277942 0.422 10.122 9.870 -0.4601 -0.3495 0.0572 5478TIP3 H177943 0.349 10.102 9.928 -0.4404 -1.5543 -0.3054 5478TIP3 H277944 0.491 10.061 9.896 0.3369 0.5967 0.2198 5479TIP3 OH277945 12.075 10.985 7.011 -0.2794 -0.1399 0.1507 5479TIP3 H177946 12.013 11.057 7.024 -0.7424 -0.5145 0.0526 5479TIP3 H277947 12.023 10.916 6.969 0.6811 0.3143 -1.9518 5480TIP3 OH277948 5.258 5.607 10.978 0.6140 -0.1961 0.1405 5480TIP3 H177949 5.209 5.673 11.027 -0.9498 -1.5921 0.5627 5480TIP3 H277950 5.341 5.600 11.024 0.5622 1.0261 0.4556 5481TIP3 OH277951 4.514 6.571 0.999 -0.0099 -0.7995 -0.2890 5481TIP3 H177952 4.596 6.523 0.999 0.5379 0.1040 0.9513 5481TIP3 H277953 4.533 6.652 0.952 -0.3059 -0.7596 -0.3464 5482TIP3 OH277954 8.188 2.472 0.818 -0.7025 0.5286 1.3788 5482TIP3 H177955 8.212 2.523 0.896 1.7018 -1.0915 1.8062 5482TIP3 H277956 8.183 2.382 0.850 -3.0344 0.1975 0.2680 5483TIP3 OH277957 10.529 9.210 1.382 0.6981 -0.3487 0.4351 5483TIP3 H177958 10.496 9.293 1.416 -0.5279 -1.1677 1.3060 5483TIP3 H277959 10.624 9.216 1.392 0.7273 1.3495 -0.4793 5484TIP3 OH277960 10.928 11.962 2.569 -0.1712 -0.3156 -0.6458 5484TIP3 H177961 10.887 11.980 2.485 1.4961 -0.2629 -1.4907 5484TIP3 H277962 10.953 12.048 2.602 0.2845 -0.4279 -0.6929 5485TIP3 OH277963 1.651 3.225 7.975 -0.5790 -0.6075 0.5671 5485TIP3 H177964 1.556 3.217 7.967 -0.4692 -1.4663 -0.0374 5485TIP3 H277965 1.670 3.194 8.063 -0.5709 -3.7147 -0.4108 5486TIP3 OH277966 9.568 4.089 9.230 0.1706 -0.4837 -0.2089 5486TIP3 H177967 9.577 4.141 9.150 -1.3561 -0.8587 -0.6610 5486TIP3 H277968 9.639 4.119 9.287 -1.1197 2.7479 -0.1140 5487TIP3 OH277969 0.850 6.176 10.406 -0.5283 0.0908 -0.4100 5487TIP3 H177970 0.935 6.221 10.415 -1.8370 2.7169 -0.1569 5487TIP3 H277971 0.849 6.145 10.316 0.7068 0.0407 -0.4250 5488TIP3 OH277972 4.986 0.595 3.763 -0.3794 0.1840 -0.2688 5488TIP3 H177973 5.051 0.654 3.726 0.8575 -0.2018 1.1900 5488TIP3 H277974 5.034 0.515 3.782 -1.9821 -1.2966 -2.0425 5489TIP3 OH277975 4.246 9.241 9.691 -0.0965 -0.5975 0.1159 5489TIP3 H177976 4.204 9.326 9.677 -1.4755 -1.4157 -0.9498 5489TIP3 H277977 4.178 9.177 9.670 1.0659 -1.9788 0.4173 5490TIP3 OH277978 7.195 10.921 9.094 -0.2203 -0.3896 -0.2124 5490TIP3 H177979 7.263 10.922 9.161 -2.0544 -1.4163 1.8001 5490TIP3 H277980 7.143 10.999 9.111 -1.1457 -1.0543 0.0839 5491TIP3 OH277981 10.094 0.036 9.925 0.2511 0.2938 -0.0365 5491TIP3 H177982 10.101 12.111 9.901 0.1507 0.2287 0.1798 5491TIP3 H277983 10.112 0.083 9.844 -2.4622 0.0544 -0.8871 5492TIP3 OH277984 0.007 6.356 7.019 0.3583 0.8552 -0.1436 5492TIP3 H177985 12.137 6.340 6.932 1.5167 1.7570 -0.8524 5492TIP3 H277986 0.064 6.281 7.034 -0.3556 0.3624 0.1494 5493TIP3 OH277987 9.031 7.855 0.541 0.4295 0.0173 -0.4870 5493TIP3 H177988 9.038 7.929 0.481 0.6093 0.2343 -0.1967 5493TIP3 H277989 9.021 7.894 0.628 -2.4247 -0.2320 -0.6019 5494TIP3 OH277990 4.378 0.719 10.307 0.1237 0.4081 0.2247 5494TIP3 H177991 4.405 0.809 10.286 -1.0961 0.5059 -1.0456 5494TIP3 H277992 4.283 0.721 10.300 0.0294 -0.8109 0.9571 5495TIP3 OH277993 9.985 5.468 10.952 0.3272 0.2075 -0.0914 5495TIP3 H177994 10.063 5.444 10.901 -1.8837 -1.5447 -2.9334 5495TIP3 H277995 9.976 5.562 10.939 2.7429 0.8122 1.6818 5496TIP3 OH277996 5.525 1.207 9.050 -0.0341 0.2955 0.6234 5496TIP3 H177997 5.587 1.238 8.984 -0.0325 0.2484 0.6019 5496TIP3 H277998 5.568 1.131 9.090 -0.6433 -0.5842 -0.3369 5497TIP3 OH277999 11.497 0.522 8.650 -0.0446 0.6001 0.0503 5497TIP3 H178000 11.413 0.549 8.613 0.5006 0.7605 -1.1434 5497TIP3 H278001 11.474 0.455 8.714 -0.9915 -0.8318 -1.6752 5498TIP3 OH278002 2.595 4.929 1.675 1.0204 -0.6794 -0.3992 5498TIP3 H178003 2.561 4.997 1.732 0.7853 0.0974 -1.4341 5498TIP3 H278004 2.680 4.906 1.713 1.1142 0.2101 -0.0471 5499TIP3 OH278005 9.486 0.565 7.616 -0.5639 0.2474 -0.4464 5499TIP3 H178006 9.471 0.565 7.521 -0.0436 -1.1945 -0.5434 5499TIP3 H278007 9.418 0.509 7.652 -0.0548 -0.1580 -0.0974 5500TIP3 OH278008 8.425 1.039 3.300 0.0570 0.4610 0.0692 5500TIP3 H178009 8.333 1.066 3.296 0.5573 2.1828 -0.4318 5500TIP3 H278010 8.442 1.025 3.394 -0.6472 0.3312 0.1836 5501TIP3 OH278011 7.432 5.706 9.342 -0.2230 -0.4948 0.3327 5501TIP3 H178012 7.349 5.725 9.299 -0.3485 1.2241 1.2489 5501TIP3 H278013 7.437 5.768 9.415 0.8280 -2.0638 1.6900 5502TIP3 OH278014 9.495 4.103 3.606 0.1349 -0.3987 -0.2623 5502TIP3 H178015 9.560 4.075 3.671 -0.1009 3.3785 1.8820 5502TIP3 H278016 9.411 4.073 3.641 0.2245 -0.4968 -0.1309 5503TIP3 OH278017 10.640 10.461 2.266 0.3591 0.0689 -0.7295 5503TIP3 H178018 10.547 10.438 2.272 0.2135 0.8556 0.2936 5503TIP3 H278019 10.658 10.510 2.346 1.2132 1.4696 -1.7325 5504TIP3 OH278020 2.182 10.850 0.090 0.2879 0.4266 -0.0259 5504TIP3 H178021 2.276 10.838 0.075 0.2109 -1.6921 0.8422 5504TIP3 H278022 2.160 10.929 0.040 2.5187 1.0168 -0.1969 5505TIP3 OH278023 4.532 2.684 10.508 -0.0568 0.4707 -0.1365 5505TIP3 H178024 4.599 2.662 10.444 0.4786 2.6000 -0.3701 5505TIP3 H278025 4.571 2.663 10.593 -0.0618 -0.6076 -0.3911 5506TIP3 OH278026 11.295 10.778 7.700 0.0309 0.2819 0.2491 5506TIP3 H178027 11.379 10.759 7.744 0.3147 -1.3234 -0.8846 5506TIP3 H278028 11.304 10.737 7.614 -0.2909 3.7634 -1.6321 5507TIP3 OH278029 7.803 2.412 10.838 0.1260 0.6493 0.1735 5507TIP3 H178030 7.817 2.342 10.774 -2.8049 1.8238 -1.9692 5507TIP3 H278031 7.854 2.486 10.805 1.5570 0.2132 1.3034 5508TIP3 OH278032 0.544 10.505 1.245 0.5190 0.2660 0.0963 5508TIP3 H178033 0.603 10.452 1.192 -0.5602 -0.3525 -0.5190 5508TIP3 H278034 0.596 10.528 1.323 1.8853 0.5839 -0.8620 5509TIP3 OH278035 3.598 8.722 7.148 0.1070 -0.0428 -0.5674 5509TIP3 H178036 3.654 8.700 7.074 1.6436 0.2542 0.4650 5509TIP3 H278037 3.655 8.772 7.208 -0.7840 -1.1003 1.2598 5510TIP3 OH278038 7.856 7.220 8.791 0.0523 0.1594 -0.4699 5510TIP3 H178039 7.888 7.199 8.703 -0.3527 1.5165 -0.9632 5510TIP3 H278040 7.774 7.172 8.799 -0.4052 0.8099 -1.2187 5511TIP3 OH278041 2.681 6.847 2.366 -0.1384 0.2631 0.2243 5511TIP3 H178042 2.709 6.761 2.397 0.7711 0.2308 -0.6476 5511TIP3 H278043 2.753 6.906 2.391 0.6308 0.2334 -1.7810 5512TIP3 OH278044 0.511 3.611 9.612 -0.4393 -0.1147 0.4095 5512TIP3 H178045 0.437 3.619 9.552 0.5922 2.9700 -0.6374 5512TIP3 H278046 0.585 3.646 9.563 1.6683 -2.5610 1.6247 5513TIP3 OH278047 9.057 4.324 7.978 -0.6730 -0.2810 0.1472 5513TIP3 H178048 8.983 4.325 7.918 -1.8804 -1.2348 1.5611 5513TIP3 H278049 9.131 4.353 7.925 -2.1550 1.4010 -1.1372 5514TIP3 OH278050 10.793 6.028 8.680 -0.2655 -0.0137 0.1299 5514TIP3 H178051 10.836 6.099 8.633 0.5378 -0.2553 0.4900 5514TIP3 H278052 10.702 6.031 8.649 -0.0720 0.6986 -0.4038 5515TIP3 OH278053 3.895 6.025 1.585 0.0226 0.3151 -0.1788 5515TIP3 H178054 3.820 5.966 1.593 -0.3152 0.4910 -1.6347 5515TIP3 H278055 3.857 6.111 1.570 0.5188 0.6913 0.6891 5516TIP3 OH278056 10.729 7.460 1.504 0.2071 0.3153 0.4068 5516TIP3 H178057 10.695 7.453 1.594 -1.3694 0.2363 -0.1633 5516TIP3 H278058 10.757 7.551 1.496 0.4350 0.3041 1.0003 5517TIP3 OH278059 0.047 11.635 2.572 -0.7845 0.0704 -0.0317 5517TIP3 H178060 0.050 11.541 2.591 0.4173 -0.5517 -2.7564 5517TIP3 H278061 12.137 11.646 2.518 0.3655 0.1227 -1.7551 5518TIP3 OH278062 10.932 11.510 2.681 0.4661 0.2093 0.0910 5518TIP3 H178063 10.973 11.424 2.691 1.1133 0.4978 -0.0273 5518TIP3 H278064 10.846 11.492 2.642 1.2117 -0.2611 -1.3831 5519TIP3 OH278065 0.995 10.827 9.017 0.0334 -0.1322 0.3794 5519TIP3 H178066 0.995 10.772 8.939 -2.0521 -0.9805 0.9125 5519TIP3 H278067 1.048 10.903 8.993 0.9987 -1.2462 -1.1833 5520TIP3 OH278068 5.319 5.290 1.901 0.0239 -0.0199 -0.1773 5520TIP3 H178069 5.258 5.233 1.854 2.8942 -2.8504 -0.8469 5520TIP3 H278070 5.406 5.262 1.871 1.9104 0.7063 3.8531 5521TIP3 OH278071 1.320 3.024 7.928 -0.2434 0.1460 0.2106 5521TIP3 H178072 1.352 2.945 7.884 -0.2612 0.0252 0.4124 5521TIP3 H278073 1.253 2.992 7.988 -1.5767 0.5224 -1.0310 5522TIP3 OH278074 4.693 7.975 1.831 0.0900 -0.4777 -0.4613 5522TIP3 H178075 4.745 7.900 1.857 -0.8053 -1.4081 -1.2768 5522TIP3 H278076 4.616 7.938 1.789 0.0967 0.9036 -1.8017 5523TIP3 OH278077 2.698 0.444 7.957 -0.0178 -0.4202 0.3486 5523TIP3 H178078 2.624 0.439 8.018 0.7232 -0.5269 1.2596 5523TIP3 H278079 2.765 0.389 7.996 0.7140 0.0453 -0.2291 5524TIP3 OH278080 3.109 12.138 0.259 0.1567 -0.0594 -0.8285 5524TIP3 H178081 3.102 0.029 0.335 2.1340 -0.8005 0.0039 5524TIP3 H278082 3.104 0.027 0.183 -1.1395 0.7887 -0.1423 5525TIP3 OH278083 3.906 2.732 1.960 0.2050 -0.7204 -0.6286 5525TIP3 H178084 3.948 2.811 1.926 0.1269 -0.5474 -0.3326 5525TIP3 H278085 3.843 2.765 2.025 0.0930 -1.0189 -0.5860 5526TIP3 OH278086 6.560 6.234 9.728 0.3620 -0.3716 0.5798 5526TIP3 H178087 6.559 6.139 9.740 -0.3293 -0.8195 -2.2776 5526TIP3 H278088 6.470 6.261 9.745 -0.1547 -0.7268 -1.3105 5527TIP3 OH278089 5.850 5.874 10.314 0.2246 -0.6156 0.0653 5527TIP3 H178090 5.909 5.810 10.274 0.2253 -1.1995 0.9716 5527TIP3 H278091 5.848 5.850 10.407 -0.8184 -0.1180 0.1866 5528TIP3 OH278092 8.638 1.304 8.855 0.1454 0.3345 0.8923 5528TIP3 H178093 8.588 1.233 8.814 1.1930 0.2537 -0.3074 5528TIP3 H278094 8.593 1.384 8.829 1.0115 0.3074 -0.7902 5529TIP3 OH278095 11.093 11.350 0.869 0.0250 -0.0969 0.5221 5529TIP3 H178096 11.179 11.392 0.877 -0.4349 0.8113 0.9146 5529TIP3 H278097 11.106 11.262 0.904 0.5597 0.3769 1.5801 5530TIP3 OH278098 0.223 3.460 3.302 -0.2581 -0.0079 0.0689 5530TIP3 H178099 0.284 3.531 3.323 -0.2288 0.5317 -1.6687 5530TIP3 H278100 0.136 3.498 3.315 -0.2419 -0.3171 1.1316 5531TIP3 OH278101 3.560 4.170 8.477 0.3840 0.3435 -0.0016 5531TIP3 H178102 3.511 4.147 8.555 -1.7369 0.5967 -1.1674 5531TIP3 H278103 3.600 4.088 8.447 -3.0065 -0.9745 -1.3923 5532TIP3 OH278104 1.717 8.986 1.237 0.6954 -0.2027 -0.4986 5532TIP3 H178105 1.690 8.894 1.234 0.2413 -0.0728 -0.3721 5532TIP3 H278106 1.647 9.034 1.193 0.1469 0.2581 0.8222 5533TIP3 OH278107 4.021 10.672 10.093 -0.2678 -0.1236 0.4555 5533TIP3 H178108 4.006 10.708 10.006 1.2169 0.1578 0.2883 5533TIP3 H278109 3.939 10.627 10.115 -0.1516 -1.5262 -1.7186 5534TIP3 OH278110 4.149 0.585 8.989 0.0866 -0.0900 0.4962 5534TIP3 H178111 4.200 0.537 9.055 0.7610 1.6016 1.2775 5534TIP3 H278112 4.107 0.656 9.038 0.1753 0.8963 -0.7957 5535TIP3 OH278113 8.869 1.272 7.677 -0.1873 -0.3135 -0.1604 5535TIP3 H178114 8.802 1.254 7.743 -1.2641 -1.2102 -1.4426 5535TIP3 H278115 8.951 1.276 7.727 -0.6628 -2.9998 1.0519 5536TIP3 OH278116 11.721 1.274 0.540 -1.0815 0.3992 0.2723 5536TIP3 H178117 11.691 1.184 0.528 -0.9017 0.0480 2.1744 5536TIP3 H278118 11.664 1.309 0.609 0.2583 1.0284 1.0911 5537TIP3 OH278119 11.580 3.577 0.891 0.5852 -0.4620 -0.0553 5537TIP3 H178120 11.544 3.607 0.975 1.3097 1.0100 -0.2319 5537TIP3 H278121 11.671 3.553 0.911 0.2225 -1.9399 -0.0686 5538TIP3 OH278122 8.384 5.815 7.877 -0.6808 -0.5639 0.0903 5538TIP3 H178123 8.316 5.797 7.812 -0.8689 -1.6638 0.5644 5538TIP3 H278124 8.466 5.793 7.831 -0.7558 -0.6366 -0.0108 5539TIP3 OH278125 11.911 10.469 3.517 0.2376 -0.5628 -0.2534 5539TIP3 H178126 11.984 10.530 3.502 -0.6492 0.2587 -1.4122 5539TIP3 H278127 11.873 10.497 3.600 1.3833 -1.1559 0.4847 5540TIP3 OH278128 1.342 10.140 9.219 -0.0277 0.6571 -0.5627 5540TIP3 H178129 1.262 10.171 9.178 -0.3757 1.0921 0.4081 5540TIP3 H278130 1.317 10.122 9.310 0.8492 0.2815 -0.3804 5541TIP3 OH278131 5.642 3.888 8.539 0.1198 0.3769 -0.1574 5541TIP3 H178132 5.627 3.882 8.444 1.7748 -0.6032 -0.4011 5541TIP3 H278133 5.636 3.982 8.558 1.2631 0.7743 -1.5412 5542TIP3 OH278134 5.722 6.598 10.234 -0.5947 -0.3021 0.3517 5542TIP3 H178135 5.752 6.687 10.250 -0.3085 -0.2144 -0.6156 5542TIP3 H278136 5.789 6.542 10.273 -0.5950 -0.1059 0.6398 5543TIP3 OH278137 12.077 1.762 1.846 -0.1370 0.3223 0.1192 5543TIP3 H178138 12.128 1.794 1.771 0.9955 3.1326 1.9258 5543TIP3 H278139 12.139 1.763 1.919 -1.6800 -0.4440 1.5034 5544TIP3 OH278140 10.790 5.265 0.870 0.1806 0.0891 -0.2991 5544TIP3 H178141 10.725 5.312 0.818 -3.5381 -0.7705 2.9867 5544TIP3 H278142 10.775 5.173 0.849 3.0285 -0.0542 -2.1111 5545TIP3 OH278143 5.501 2.026 10.421 -0.4018 -0.3709 -0.1780 5545TIP3 H178144 5.518 2.063 10.508 -0.3302 -2.9887 0.9968 5545TIP3 H278145 5.471 2.101 10.369 0.8003 1.5363 1.7058 5546TIP3 OH278146 7.034 1.042 10.056 -0.3206 -0.1250 -0.5334 5546TIP3 H178147 7.122 1.018 10.030 0.4634 2.2787 -0.3929 5546TIP3 H278148 6.983 1.038 9.976 0.9896 2.6271 -1.6443 5547TIP3 OH278149 10.577 9.360 7.956 -0.1168 0.1024 -0.7552 5547TIP3 H178150 10.663 9.397 7.975 0.7153 -0.9762 -2.2382 5547TIP3 H278151 10.556 9.308 8.033 -0.2227 1.6711 0.3224 5548TIP3 OH278152 9.194 6.092 0.361 0.3526 0.5614 0.1475 5548TIP3 H178153 9.162 6.050 0.441 0.0968 1.5834 0.6016 5548TIP3 H278154 9.124 6.079 0.297 0.6685 -0.4887 -0.0137 5549TIP3 OH278155 0.135 7.009 1.910 0.0491 0.4421 0.3030 5549TIP3 H178156 0.071 7.030 1.842 0.9499 0.3223 -0.5923 5549TIP3 H278157 0.084 7.010 1.992 -1.6573 -2.1241 -0.6085 5550TIP3 OH278158 8.146 9.004 0.819 0.1006 -0.4357 -0.5892 5550TIP3 H178159 8.157 9.057 0.898 -0.1769 1.2463 -1.6280 5550TIP3 H278160 8.072 8.948 0.838 0.2719 -0.3176 0.4849 5551TIP3 OH278161 4.273 4.520 2.993 0.6271 -0.0371 -0.1102 5551TIP3 H178162 4.280 4.561 3.080 -2.1299 -0.8633 0.5737 5551TIP3 H278163 4.187 4.546 2.961 1.0021 -0.9764 -1.9952 5552TIP3 OH278164 9.266 3.804 3.578 0.6074 -0.2123 0.1777 5552TIP3 H178165 9.251 3.766 3.491 1.2627 -0.5563 0.2064 5552TIP3 H278166 9.220 3.745 3.638 1.8455 -1.1572 0.2495 5553TIP3 OH278167 2.167 11.217 7.235 0.5212 -0.1200 0.1901 5553TIP3 H178168 2.079 11.204 7.200 0.9854 0.1470 -1.1477 5553TIP3 H278169 2.216 11.140 7.207 0.6723 -0.3763 1.1180 5554TIP3 OH278170 9.063 4.670 10.742 0.2113 -0.4239 -0.7592 5554TIP3 H178171 9.099 4.711 10.663 1.3413 0.0847 -0.0101 5554TIP3 H278172 8.972 4.651 10.719 0.7050 -0.9701 -2.4286 5555TIP3 OH278173 1.706 1.113 1.336 -0.5553 0.0991 0.1687 5555TIP3 H178174 1.683 1.076 1.251 -1.8550 1.3712 -0.0815 5555TIP3 H278175 1.762 1.189 1.315 -0.4905 0.1407 0.4808 5556TIP3 OH278176 10.904 4.971 9.148 0.5762 0.7488 -0.1451 5556TIP3 H178177 10.851 4.891 9.147 0.2412 0.9306 1.1204 5556TIP3 H278178 10.842 5.040 9.173 1.0621 1.2620 -0.3280 5557TIP3 OH278179 7.845 0.084 0.915 -0.2465 -0.1782 0.1737 5557TIP3 H178180 7.818 0.135 0.992 0.9853 -0.1596 0.6304 5557TIP3 H278181 7.790 0.007 0.916 -1.4998 0.6870 0.0176 5558TIP3 OH278182 8.487 5.043 1.642 0.2686 -0.6594 0.5115 5558TIP3 H178183 8.430 5.115 1.616 0.0344 -1.6837 -2.1182 5558TIP3 H278184 8.428 4.968 1.650 0.9638 -1.3400 -0.4863 5559TIP3 OH278185 2.306 0.014 9.885 0.0712 -0.3104 -0.2898 5559TIP3 H178186 2.339 0.103 9.897 -3.4556 1.0784 0.2168 5559TIP3 H278187 2.259 0.017 9.802 -0.7739 -1.4650 0.1198 5560TIP3 OH278188 4.704 7.020 3.103 0.4851 -0.3363 -0.2829 5560TIP3 H178189 4.712 6.974 3.019 2.5545 -1.7147 0.5864 5560TIP3 H278190 4.610 7.021 3.121 0.0799 -0.7871 -2.1900 5561TIP3 OH278191 4.525 9.213 11.000 -0.1314 -0.2670 0.1650 5561TIP3 H178192 4.551 9.125 10.970 -0.0297 -0.3144 0.3904 5561TIP3 H278193 4.591 9.271 10.963 -0.9795 -0.1146 -1.1567 5562TIP3 OH278194 5.916 7.914 7.989 0.2043 0.3980 0.0208 5562TIP3 H178195 5.894 7.987 8.047 0.9872 1.9918 -1.5687 5562TIP3 H278196 5.977 7.952 7.925 -0.1260 -1.4073 -1.4618 5563TIP3 OH278197 4.513 9.770 1.664 0.6673 -0.3615 -0.1813 5563TIP3 H178198 4.458 9.835 1.708 -0.3189 -1.2993 -0.0029 5563TIP3 H278199 4.462 9.689 1.666 1.0440 -0.7007 -2.0969 5564TIP3 OH278200 8.982 2.724 10.912 0.0436 -0.3381 0.5854 5564TIP3 H178201 9.027 2.737 10.996 1.4984 -1.1143 -0.0408 5564TIP3 H278202 8.967 2.630 10.907 -0.0988 -0.2857 0.0100 5565TIP3 OH278203 4.907 2.084 3.643 0.1278 -0.2751 0.7084 5565TIP3 H178204 4.880 2.099 3.552 0.5185 -0.1544 0.6095 5565TIP3 H278205 4.825 2.064 3.689 0.0789 -1.8446 0.0267 5566TIP3 OH278206 1.060 9.340 10.590 -0.2470 -0.0164 -0.2931 5566TIP3 H178207 0.997 9.348 10.661 -0.0076 0.5457 -0.1367 5566TIP3 H278208 1.018 9.385 10.516 0.1585 0.7747 -0.0549 5567TIP3 OH278209 5.603 0.466 0.855 0.2773 0.4398 -0.1222 5567TIP3 H178210 5.575 0.377 0.832 -0.1151 0.3208 0.7529 5567TIP3 H278211 5.694 0.456 0.883 -0.1517 0.0699 1.2270 5568TIP3 OH278212 5.906 5.391 9.083 -0.7421 0.7683 -0.9597 5568TIP3 H178213 5.953 5.470 9.109 0.1491 0.4780 -1.6407 5568TIP3 H278214 5.899 5.398 8.987 0.2911 -0.4680 -1.1538 5569TIP3 OH278215 7.185 10.590 8.067 -0.0312 0.8419 -0.3446 5569TIP3 H178216 7.154 10.649 7.998 -1.7180 0.0652 -0.2710 5569TIP3 H278217 7.278 10.613 8.076 0.1976 1.1546 -2.6691 5570TIP3 OH278218 9.251 2.990 8.563 0.1571 0.3486 0.0197 5570TIP3 H178219 9.199 2.945 8.497 1.0888 -0.2967 -0.3051 5570TIP3 H278220 9.191 3.054 8.602 -0.8873 -0.4207 -0.2722 5571TIP3 OH278221 12.033 2.953 0.331 0.2596 0.6123 0.6883 5571TIP3 H178222 12.076 2.929 0.249 -0.0993 0.7809 0.4491 5571TIP3 H278223 12.105 2.958 0.395 0.5288 0.3953 0.4078 5572TIP3 OH278224 7.797 4.029 0.006 -0.1702 0.3447 0.0721 5572TIP3 H178225 7.811 4.100 0.069 0.5232 0.7037 -0.4632 5572TIP3 H278226 7.721 3.982 0.039 0.0577 0.6442 1.0678 5573TIP3 OH278227 0.758 5.162 2.609 -0.4479 0.0296 0.1580 5573TIP3 H178228 0.775 5.098 2.679 0.1353 0.3720 0.3312 5573TIP3 H278229 0.714 5.111 2.541 0.3754 -0.6539 0.1217 5574TIP3 OH278230 1.456 2.225 4.223 -0.0058 0.5899 -0.0614 5574TIP3 H178231 1.443 2.315 4.255 -1.8258 0.1460 0.5340 5574TIP3 H278232 1.529 2.192 4.276 -0.8109 0.9869 1.3590 5575TIP3 OH278233 11.636 2.018 9.718 0.1345 0.9482 -0.0025 5575TIP3 H178234 11.701 2.081 9.753 1.4847 -0.0046 -0.6998 5575TIP3 H278235 11.629 1.951 9.787 0.8749 0.3903 -0.4573 5576TIP3 OH278236 0.132 7.289 3.768 0.0177 -0.1862 -0.3537 5576TIP3 H178237 0.072 7.227 3.725 -0.3585 0.6449 -1.0678 5576TIP3 H278238 0.084 7.318 3.846 -0.5838 0.5657 -0.9846 5577TIP3 OH278239 6.732 7.692 0.425 0.2246 0.3081 0.1876 5577TIP3 H178240 6.647 7.716 0.387 0.5286 -0.5212 -1.0792 5577TIP3 H278241 6.743 7.751 0.500 -2.6313 -1.1867 1.9842 5578TIP3 OH278242 1.952 2.083 8.132 -0.8334 -0.1956 -0.0209 5578TIP3 H178243 1.962 2.136 8.211 1.4660 0.7373 -0.8506 5578TIP3 H278244 1.897 2.136 8.074 -0.4080 0.2794 0.0046 5579TIP3 OH278245 1.082 4.221 8.806 0.1023 -0.0027 0.0672 5579TIP3 H178246 1.091 4.311 8.836 0.2714 -0.6442 2.1157 5579TIP3 H278247 1.145 4.213 8.735 2.7744 0.5413 2.2354 5580TIP3 OH278248 1.422 6.100 10.957 0.3972 -0.2376 -0.7525 5580TIP3 H178249 1.364 6.055 11.019 2.2687 -0.8238 0.6644 5580TIP3 H278250 1.387 6.077 10.871 -1.8499 0.0053 0.0375 5581TIP3 OH278251 3.829 2.166 0.230 0.6323 -0.4069 -0.3810 5581TIP3 H178252 3.790 2.241 0.185 0.7310 -1.0890 -1.6539 5581TIP3 H278253 3.760 2.133 0.287 -0.0693 -0.5307 -1.2861 5582TIP3 OH278254 9.163 10.734 0.185 -0.5264 -0.2980 -0.1887 5582TIP3 H178255 9.114 10.810 0.218 -1.0036 0.1655 -1.8372 5582TIP3 H278256 9.249 10.769 0.162 0.4121 -0.9744 2.0762 5583TIP3 OH278257 10.129 10.661 8.096 0.0238 -0.3434 -0.1427 5583TIP3 H178258 10.118 10.614 8.013 0.9627 2.3585 -1.9327 5583TIP3 H278259 10.049 10.713 8.104 0.6662 0.6879 -0.2728 5584TIP3 OH278260 7.446 4.910 2.433 -0.6163 -0.4478 0.0255 5584TIP3 H178261 7.508 4.865 2.490 -0.8205 -2.0238 -0.9411 5584TIP3 H278262 7.500 4.968 2.380 -0.2923 0.1616 1.0015 5585TIP3 OH278263 6.164 8.936 9.595 0.5603 0.5210 0.7966 5585TIP3 H178264 6.201 8.886 9.522 -2.1010 1.8125 -1.6466 5585TIP3 H278265 6.149 8.871 9.664 -1.2685 -1.8443 -1.6218 5586TIP3 OH278266 3.651 1.548 1.057 -0.3989 -0.1027 -0.0623 5586TIP3 H178267 3.644 1.484 0.986 -1.5309 2.3573 -2.3627 5586TIP3 H278268 3.729 1.522 1.106 0.6978 -1.7031 -2.4994 5587TIP3 OH278269 6.220 9.185 2.877 -0.1483 -0.0251 -0.2368 5587TIP3 H178270 6.232 9.161 2.969 -1.6445 -0.5436 -0.1413 5587TIP3 H278271 6.222 9.102 2.830 0.1839 0.1993 -0.6272 5588TIP3 OH278272 7.257 10.529 1.425 0.1432 -0.5095 0.6432 5588TIP3 H178273 7.178 10.503 1.378 -0.4446 -0.2770 1.4803 5588TIP3 H278274 7.329 10.502 1.368 -0.5307 -0.9229 -0.0293 5589TIP3 OH278275 6.545 5.672 0.002 -0.1225 0.6199 0.2262 5589TIP3 H178276 6.590 5.686 10.986 0.3808 -1.5265 0.0720 5589TIP3 H278277 6.508 5.584 11.063 -0.6055 0.6414 2.0311 5590TIP3 OH278278 6.153 5.086 8.692 -0.5613 -0.2954 0.3950 5590TIP3 H178279 6.078 5.055 8.641 1.3900 -1.2055 -2.1479 5590TIP3 H278280 6.166 5.176 8.662 1.3562 -1.2214 -1.9143 5591TIP3 OH278281 9.482 5.637 11.056 -0.1073 0.2084 -0.0327 5591TIP3 H178282 9.415 5.583 11.013 0.2280 0.5081 -0.9696 5591TIP3 H278283 9.491 5.600 0.075 -2.1804 0.7420 0.4657 5592TIP3 OH278284 3.021 0.352 4.194 0.1629 0.4384 0.1274 5592TIP3 H178285 2.944 0.404 4.216 -1.4850 -0.7799 -2.2281 5592TIP3 H278286 3.085 0.373 4.261 -2.4963 0.8965 2.7306 5593TIP3 OH278287 1.442 7.514 3.307 -0.1671 0.3649 0.0905 5593TIP3 H178288 1.367 7.516 3.366 -0.8749 0.4013 -0.7929 5593TIP3 H278289 1.514 7.549 3.359 -1.0929 1.7769 0.4887 5594TIP3 OH278290 10.782 3.771 0.461 0.3722 -0.4836 0.1184 5594TIP3 H178291 10.781 3.680 0.432 -0.6708 -1.2847 2.4263 5594TIP3 H278292 10.707 3.778 0.520 0.0789 2.0584 -0.4442 5595TIP3 OH278293 3.216 0.327 2.749 -0.0678 -0.2176 -0.0933 5595TIP3 H178294 3.170 0.244 2.762 -0.2818 -0.1732 -0.5353 5595TIP3 H278295 3.281 0.307 2.681 0.7679 -0.3533 0.7291 5596TIP3 OH278296 4.404 3.438 10.035 0.1974 -0.1444 0.3987 5596TIP3 H178297 4.322 3.394 10.010 0.5871 -0.1645 -0.9079 5596TIP3 H278298 4.382 3.531 10.037 0.0370 -0.1838 0.4968 5597TIP3 OH278299 4.489 7.144 1.700 -0.1810 -1.5634 0.3821 5597TIP3 H178300 4.522 7.074 1.644 0.0843 -0.8611 -0.3705 5597TIP3 H278301 4.394 7.146 1.683 0.0714 -0.4632 -1.1325 5598TIP3 OH278302 9.668 1.844 10.700 0.2710 -0.0272 -0.2582 5598TIP3 H178303 9.646 1.764 10.747 1.5931 0.1687 0.7426 5598TIP3 H278304 9.585 1.873 10.662 -0.4519 -1.2260 0.3523 5599TIP3 OH278305 8.234 6.285 9.952 -0.1873 -0.0448 0.1272 5599TIP3 H178306 8.179 6.360 9.976 -0.8326 -0.0231 -1.3151 5599TIP3 H278307 8.267 6.252 10.036 0.3905 2.0391 0.7838 5600TIP3 OH278308 1.727 12.147 3.657 -0.9805 -0.5223 0.2204 5600TIP3 H178309 1.681 0.053 3.698 3.2096 3.0642 -0.6939 5600TIP3 H278310 1.744 12.087 3.729 -2.1543 0.8116 1.6901 5601TIP3 OH278311 5.802 9.696 8.343 0.5156 -0.1441 0.7451 5601TIP3 H178312 5.837 9.740 8.421 0.6722 -0.3599 0.7992 5601TIP3 H278313 5.859 9.620 8.331 0.2029 -0.3747 0.6996 5602TIP3 OH278314 11.599 5.824 10.230 -0.3737 0.4126 -0.2143 5602TIP3 H178315 11.630 5.755 10.288 2.4593 0.6326 -1.2955 5602TIP3 H278316 11.523 5.861 10.274 0.9413 -0.1822 2.7726 5603TIP3 OH278317 11.516 4.676 2.633 -0.9788 -0.0692 -0.1527 5603TIP3 H178318 11.595 4.640 2.674 -1.8667 -0.7547 0.9997 5603TIP3 H278319 11.538 4.766 2.612 1.0526 -0.9625 -2.3768 5604TIP3 OH278320 1.508 8.625 8.346 -0.0932 0.2078 0.1314 5604TIP3 H178321 1.545 8.710 8.322 0.1434 0.0970 0.0958 5604TIP3 H278322 1.488 8.583 8.263 0.5974 -0.1207 0.1200 5605TIP3 OH278323 3.435 10.681 1.798 0.3003 -0.0148 -0.2554 5605TIP3 H178324 3.446 10.660 1.705 4.2978 0.0812 0.0086 5605TIP3 H278325 3.386 10.607 1.834 1.7781 -1.8891 -1.8531 5606TIP3 OH278326 3.833 9.397 9.639 -0.2150 -0.0736 -0.2870 5606TIP3 H178327 3.824 9.484 9.677 -0.7282 -0.6349 0.9326 5606TIP3 H278328 3.890 9.410 9.563 0.3963 1.1802 0.3510 5607TIP3 OH278329 9.901 10.739 8.423 -0.2367 -0.4524 -0.2407 5607TIP3 H178330 9.853 10.774 8.347 0.5495 3.0255 0.6673 5607TIP3 H278331 9.980 10.700 8.385 0.4568 1.7906 -1.2838 5608TIP3 OH278332 1.460 6.431 8.378 -0.3461 -0.3004 -0.4683 5608TIP3 H178333 1.472 6.468 8.465 0.6334 0.7546 -1.0204 5608TIP3 H278334 1.444 6.338 8.393 -1.3626 0.0619 0.8817 5609TIP3 OH278335 5.731 3.136 10.555 0.1229 0.0822 -0.3931 5609TIP3 H178336 5.708 3.103 10.642 -0.4816 -0.7438 -0.8508 5609TIP3 H278337 5.667 3.206 10.539 -1.2351 -1.2325 -1.0505 5610TIP3 OH278338 11.658 7.350 10.874 -0.2128 -0.3336 0.1771 5610TIP3 H178339 11.721 7.416 10.845 -0.4089 -0.0828 0.3123 5610TIP3 H278340 11.711 7.279 10.909 -0.0034 -0.1151 0.3060 5611TIP3 OH278341 1.810 0.395 1.341 0.3067 0.2687 0.5543 5611TIP3 H178342 1.895 0.435 1.321 0.2564 -0.0506 -0.3318 5611TIP3 H278343 1.750 0.468 1.348 0.3400 0.4035 -0.4295 5612TIP3 OH278344 8.979 3.161 10.415 -0.1759 -0.1740 -0.4015 5612TIP3 H178345 9.020 3.133 10.497 -1.3183 -0.9752 -0.0835 5612TIP3 H278346 9.053 3.184 10.358 0.7034 -1.3682 0.2225 5613TIP3 OH278347 11.618 3.235 7.781 -0.2650 -0.8221 -0.2944 5613TIP3 H178348 11.678 3.203 7.713 0.9862 -0.5510 0.6437 5613TIP3 H278349 11.620 3.330 7.772 -0.8129 -0.8211 -0.4514 5614TIP3 OH278350 11.042 2.782 1.522 -0.0603 0.1349 -0.3332 5614TIP3 H178351 11.003 2.800 1.607 -2.2879 -0.3315 -1.1776 5614TIP3 H278352 11.075 2.866 1.492 -1.3428 0.7935 0.0328 5615TIP3 OH278353 9.502 9.140 10.922 0.5789 0.4370 -0.3756 5615TIP3 H178354 9.483 9.202 10.993 -2.0238 -0.2602 -0.3492 5615TIP3 H278355 9.535 9.062 10.966 0.3983 0.5307 -0.0705 5616TIP3 OH278356 0.579 2.502 7.715 0.3085 -0.5332 0.3865 5616TIP3 H178357 0.660 2.502 7.767 -0.1472 -2.5572 1.1935 5616TIP3 H278358 0.541 2.589 7.729 3.1652 1.1741 -1.4596 5617TIP3 OH278359 10.878 4.155 0.069 0.5271 -0.8444 0.4827 5617TIP3 H178360 10.877 4.132 0.162 -0.5094 -2.0878 0.2010 5617TIP3 H278361 10.863 4.249 0.067 2.3659 -0.4847 1.6129 5618TIP3 OH278362 0.708 2.521 1.997 -0.4425 0.6239 0.1793 5618TIP3 H178363 0.724 2.611 2.025 -0.2654 0.8135 -0.5009 5618TIP3 H278364 0.647 2.486 2.062 -3.4608 2.3864 -1.4708 5619TIP3 OH278365 5.732 7.553 10.216 0.2702 0.5074 -0.5996 5619TIP3 H178366 5.724 7.648 10.225 -2.2307 0.3971 -0.9027 5619TIP3 H278367 5.713 7.518 10.303 0.1229 0.2774 -0.7194 5620TIP3 OH278368 4.237 0.740 0.874 -0.0151 0.2898 0.0267 5620TIP3 H178369 4.258 0.833 0.869 0.9197 0.0304 -2.5383 5620TIP3 H278370 4.182 0.732 0.951 0.0779 2.9231 0.4603 5621TIP3 OH278371 5.180 1.456 3.722 0.5055 0.8034 0.2610 5621TIP3 H178372 5.115 1.408 3.772 0.7065 -0.9515 -1.0797 5621TIP3 H278373 5.201 1.532 3.777 -0.6149 -0.0506 1.9573 5622TIP3 OH278374 2.531 2.297 9.592 -0.1030 -0.2986 0.0716 5622TIP3 H178375 2.462 2.313 9.528 -1.0834 -0.0800 1.1573 5622TIP3 H278376 2.612 2.317 9.545 -0.6646 -1.5879 -1.5624 5623TIP3 OH278377 8.890 11.009 6.852 -0.1120 -0.5921 0.3286 5623TIP3 H178378 8.906 11.034 6.761 -1.4683 -1.4512 -0.1695 5623TIP3 H278379 8.798 11.030 6.867 0.6300 1.8519 2.3069 5624TIP3 OH278380 1.621 8.143 2.412 -0.0806 0.3119 -0.0680 5624TIP3 H178381 1.711 8.130 2.439 0.3844 -0.8374 -1.9635 5624TIP3 H278382 1.626 8.162 2.318 -1.7723 0.8031 -0.1017 5625TIP3 OH278383 7.125 3.956 9.828 -0.1187 0.8381 -0.2653 5625TIP3 H178384 7.128 4.029 9.890 -0.7639 -0.1638 1.0032 5625TIP3 H278385 7.173 3.987 9.752 1.6101 1.7696 1.1299 5626TIP3 OH278386 9.002 0.319 8.946 1.0534 0.1976 1.0056 5626TIP3 H178387 8.918 0.323 8.992 -0.2697 -0.6806 -1.1828 5626TIP3 H278388 9.030 0.228 8.957 0.6281 -0.0714 -0.0355 5627TIP3 OH278389 7.190 10.101 9.144 -0.4940 0.1852 -0.5224 5627TIP3 H178390 7.097 10.117 9.157 -0.1180 2.1623 -0.0146 5627TIP3 H278391 7.234 10.163 9.203 1.1504 -1.0401 -0.3713 5628TIP3 OH278392 7.597 11.485 10.616 0.2288 0.4695 0.0424 5628TIP3 H178393 7.519 11.540 10.626 -0.4793 -0.3893 -0.6555 5628TIP3 H278394 7.580 11.432 10.539 1.1333 -0.3598 0.3907 5629TIP3 OH278395 4.979 9.279 11.058 0.0778 -0.0850 -0.0645 5629TIP3 H178396 5.074 9.269 11.064 0.0246 -1.8704 -1.3973 5629TIP3 H278397 4.951 9.211 10.996 -1.8618 1.5843 -1.1677 5630TIP3 OH278398 0.701 9.367 2.220 -0.2878 0.1773 0.0749 5630TIP3 H178399 0.681 9.448 2.173 -2.1073 -0.3305 -0.0993 5630TIP3 H278400 0.781 9.334 2.179 -0.4950 0.9998 -1.0143 5631TIP3 OH278401 9.518 3.489 0.152 -0.0130 -0.0446 -0.0641 5631TIP3 H178402 9.477 3.484 0.239 -0.8860 -1.1890 -0.5192 5631TIP3 H278403 9.586 3.556 0.162 -1.5341 1.4386 0.9129 5632TIP3 OH278404 4.762 7.411 2.257 -0.0066 -0.0475 -0.6184 5632TIP3 H178405 4.732 7.365 2.178 -3.0716 0.8617 -0.1280 5632TIP3 H278406 4.747 7.503 2.238 -0.2150 0.2318 0.7718 5633TIP3 OH278407 12.141 7.674 9.556 -0.4220 0.3046 0.3267 5633TIP3 H178408 0.047 7.665 9.495 0.4519 0.8235 1.2790 5633TIP3 H278409 0.014 7.678 9.642 -1.2888 3.5669 0.7209 5634TIP3 OH278410 9.571 8.837 9.933 -0.3042 0.4444 0.4769 5634TIP3 H178411 9.541 8.896 10.002 -1.1270 1.1473 -0.4526 5634TIP3 H278412 9.621 8.770 9.979 -2.9946 -0.6001 2.0938 5635TIP3 OH278413 9.315 6.266 10.272 -0.1661 -0.0875 -0.0083 5635TIP3 H178414 9.255 6.198 10.301 -0.7141 -1.1045 -3.0959 5635TIP3 H278415 9.402 6.226 10.278 -0.3493 -0.5671 -0.4248 5636TIP3 OH278416 0.661 5.080 7.947 -0.1322 -0.2909 0.3162 5636TIP3 H178417 0.734 5.090 7.886 -0.7860 0.0773 -0.4209 5636TIP3 H278418 0.690 5.124 8.026 1.1297 -1.6318 0.6408 5637TIP3 OH278419 6.438 10.118 1.379 0.3853 0.1183 0.2042 5637TIP3 H178420 6.485 10.152 1.303 -0.0955 0.8968 0.2398 5637TIP3 H278421 6.357 10.082 1.342 -1.2892 3.1992 0.5801 5638TIP3 OH278422 7.107 8.686 10.321 -0.0471 -0.5246 0.9526 5638TIP3 H178423 7.075 8.689 10.231 -0.0726 -2.5804 0.8561 5638TIP3 H278424 7.192 8.730 10.318 -0.4236 0.1678 0.1146 5639TIP3 OH278425 10.520 1.404 2.769 0.1377 0.1660 -0.1204 5639TIP3 H178426 10.544 1.469 2.703 1.9959 -1.0160 -0.6944 5639TIP3 H278427 10.598 1.348 2.776 -0.9532 -1.2471 1.2399 5640TIP3 OH278428 2.469 7.414 9.640 0.1353 -0.0211 0.0428 5640TIP3 H178429 2.452 7.367 9.558 2.5087 0.9014 -1.0740 5640TIP3 H278430 2.439 7.503 9.624 -1.3879 -0.3184 1.0114 5641TIP3 OH278431 2.102 9.904 10.043 -0.4872 -0.1024 -0.6797 5641TIP3 H178432 2.138 9.991 10.026 -1.6691 1.2089 2.6509 5641TIP3 H278433 2.025 9.921 10.097 -1.9156 -3.1689 -1.5598 5642TIP3 OH278434 0.600 1.506 10.730 0.4363 -0.2767 -0.4662 5642TIP3 H178435 0.545 1.513 10.808 0.2300 1.3071 -0.7125 5642TIP3 H278436 0.553 1.446 10.672 0.2208 -0.8796 0.3223 5643TIP3 OH278437 0.160 10.899 8.707 -0.1634 -0.1818 -0.6683 5643TIP3 H178438 0.190 10.924 8.619 -0.1508 0.4267 -0.4973 5643TIP3 H278439 0.113 10.817 8.694 -0.9203 0.3464 -1.3772 5644TIP3 OH278440 12.056 2.098 9.013 -0.6389 1.1737 0.1014 5644TIP3 H178441 12.080 2.154 9.087 0.6638 1.4852 -0.5182 5644TIP3 H278442 12.004 2.154 8.956 -0.1005 1.5007 -0.0801 5645TIP3 OH278443 9.098 3.715 8.099 0.1901 0.5277 -0.3046 5645TIP3 H178444 9.131 3.804 8.086 1.2361 0.0103 -1.4046 5645TIP3 H278445 9.137 3.687 8.182 0.8684 0.6535 -0.5783 5646TIP3 OH278446 8.025 6.012 8.505 0.4143 0.1541 0.0535 5646TIP3 H178447 8.024 6.039 8.597 -1.8100 0.6097 -0.0333 5646TIP3 H278448 8.095 6.064 8.465 -0.1167 1.7021 1.0344 5647TIP3 OH278449 11.693 5.113 0.515 -0.8691 0.3667 0.1029 5647TIP3 H178450 11.722 5.148 0.430 -2.3824 0.9965 -0.1839 5647TIP3 H278451 11.704 5.019 0.507 2.4575 0.5854 0.5578 5648TIP3 OH278452 5.571 8.319 8.536 -0.0579 -0.1769 -0.3265 5648TIP3 H178453 5.651 8.369 8.525 0.5908 -1.1919 -0.4003 5648TIP3 H278454 5.560 8.311 8.631 0.9257 -1.5180 -0.2886 5649TIP3 OH278455 11.871 8.171 8.014 0.3386 0.2629 0.3054 5649TIP3 H178456 11.898 8.159 7.923 0.3592 -2.1535 0.5423 5649TIP3 H278457 11.779 8.194 8.009 0.4002 0.3804 -0.3494 5650TIP3 OH278458 2.196 5.976 2.076 0.8116 -0.2909 0.4917 5650TIP3 H178459 2.268 5.914 2.069 0.3144 -0.7711 -0.7052 5650TIP3 H278460 2.229 6.046 2.133 1.9328 -0.8819 0.5897 5651TIP3 OH278461 4.460 8.515 8.725 -0.4672 -1.1012 0.4169 5651TIP3 H178462 4.409 8.581 8.678 -1.0538 -2.5671 -1.1200 5651TIP3 H278463 4.401 8.483 8.793 -0.1535 -0.0414 1.2199 5652TIP3 OH278464 4.952 6.194 10.835 0.8654 0.5582 0.1449 5652TIP3 H178465 4.923 6.256 10.768 -2.0838 0.3823 1.1373 5652TIP3 H278466 4.945 6.243 10.918 -0.1309 -0.6218 0.7895 5653TIP3 OH278467 8.948 3.281 3.664 0.4710 -0.2787 -0.0675 5653TIP3 H178468 8.901 3.264 3.583 0.8333 -0.6261 -0.2097 5653TIP3 H278469 8.937 3.375 3.679 0.5012 -0.1903 -0.5798 5654TIP3 OH278470 1.697 5.256 10.692 0.1385 0.5391 -0.2848 5654TIP3 H178471 1.730 5.322 10.753 -2.1020 1.3594 0.1128 5654TIP3 H278472 1.693 5.302 10.608 -2.8866 1.5365 0.2808 5655TIP3 OH278473 5.505 10.145 2.819 -0.4044 0.2777 -0.1455 5655TIP3 H178474 5.479 10.087 2.891 -0.0097 -0.3159 -0.4769 5655TIP3 H278475 5.474 10.231 2.846 -0.8188 -0.0476 0.4490 5656TIP3 OH278476 11.715 0.055 1.367 -0.3513 -0.2551 0.2431 5656TIP3 H178477 11.734 12.162 1.438 1.4623 -1.6114 -1.3196 5656TIP3 H278478 11.647 0.113 1.402 -0.9314 -2.1148 2.3519 5657TIP3 OH278479 7.051 0.492 9.281 0.2482 0.5390 0.1223 5657TIP3 H178480 6.993 0.553 9.234 -0.6212 1.3639 2.1293 5657TIP3 H278481 7.089 0.545 9.351 1.9604 -0.4956 0.0310 5658TIP3 OH278482 0.691 1.161 9.629 -0.2921 -0.2330 -0.4015 5658TIP3 H178483 0.735 1.200 9.704 -1.0800 -1.0655 0.5287 5658TIP3 H278484 0.634 1.230 9.596 -0.9549 -0.2638 0.6265 5659TIP3 OH278485 0.854 6.342 7.787 -0.6798 0.1349 -0.4962 5659TIP3 H178486 0.946 6.332 7.761 -0.0985 0.6817 1.2654 5659TIP3 H278487 0.847 6.433 7.817 -1.9334 0.2482 -1.0598 5660TIP3 OH278488 5.614 10.819 3.169 0.0035 0.1031 -0.3244 5660TIP3 H178489 5.661 10.740 3.143 -0.6223 -0.2831 -0.3008 5660TIP3 H278490 5.578 10.854 3.087 1.6204 1.2859 -0.5955 5661TIP3 OH278491 8.173 5.956 9.087 -0.5761 -0.3103 -0.1455 5661TIP3 H178492 8.201 6.038 9.047 1.3977 -0.0083 1.6271 5661TIP3 H278493 8.232 5.890 9.049 -0.7280 -0.5300 0.0007 5662TIP3 OH278494 3.492 7.295 11.053 -0.4112 -0.5460 -0.6405 5662TIP3 H178495 3.414 7.334 11.014 -0.3758 -0.1462 -0.3210 5662TIP3 H278496 3.565 7.344 11.015 -0.4258 0.7598 0.8803 5663TIP3 OH278497 0.700 0.198 1.425 -0.3222 -0.0103 -0.0239 5663TIP3 H178498 0.711 0.144 1.346 -1.6579 0.5972 -0.6554 5663TIP3 H278499 0.691 0.287 1.393 1.2249 0.5628 0.9811 5664TIP3 OH278500 2.775 8.939 10.529 -0.7489 -0.5575 -1.0727 5664TIP3 H178501 2.731 8.917 10.611 -1.8093 0.9365 -1.1864 5664TIP3 H278502 2.841 8.871 10.517 -0.4435 -0.7172 1.1132 5665TIP3 OH278503 9.811 2.489 9.698 -0.1548 0.5890 0.2690 5665TIP3 H178504 9.789 2.409 9.648 -1.5307 0.0989 1.5641 5665TIP3 H278505 9.823 2.458 9.788 0.6244 1.6825 0.5544 5666TIP3 OH278506 4.243 10.217 9.390 -0.0852 0.1679 -0.0798 5666TIP3 H178507 4.297 10.293 9.371 -0.7197 0.9208 1.0270 5666TIP3 H278508 4.303 10.142 9.382 0.7975 0.8694 -0.1286 5667TIP3 OH278509 5.578 4.256 3.236 -0.3391 -0.0583 0.3160 5667TIP3 H178510 5.603 4.243 3.327 -0.9783 -1.2305 0.3385 5667TIP3 H278511 5.661 4.271 3.190 0.0582 -0.2676 0.9563 5668TIP3 OH278512 3.857 6.861 1.317 0.7772 -0.3322 -0.2555 5668TIP3 H178513 3.761 6.861 1.317 0.7155 2.2758 0.9778 5668TIP3 H278514 3.882 6.952 1.304 3.0608 -0.5620 1.7807 5669TIP3 OH278515 10.243 8.622 6.898 0.4728 -0.0806 0.5045 5669TIP3 H178516 10.190 8.593 6.972 0.7871 0.8954 1.1333 5669TIP3 H278517 10.230 8.555 6.831 -0.9927 -0.2418 0.9053 5670TIP3 OH278518 5.344 5.315 9.044 -0.2169 -0.4788 -0.2132 5670TIP3 H178519 5.280 5.322 9.115 -1.4481 0.5589 -1.3600 5670TIP3 H278520 5.348 5.222 9.024 -1.5897 -0.5500 -0.2663 5671TIP3 OH278521 5.099 7.129 2.803 -0.1519 -0.3433 0.2545 5671TIP3 H178522 5.152 7.208 2.788 0.2563 -0.7119 -0.2763 5671TIP3 H278523 5.066 7.140 2.892 0.9470 -0.1689 0.6645 5672TIP3 OH278524 10.183 6.955 10.505 -0.3416 -0.1253 -0.6379 5672TIP3 H178525 10.222 6.950 10.593 -1.7373 -1.5284 -0.0499 5672TIP3 H278526 10.254 6.986 10.449 1.2827 -1.4136 0.5972 5673TIP3 OH278527 6.388 9.682 2.303 -0.5825 0.2868 0.0400 5673TIP3 H178528 6.334 9.667 2.380 -2.0102 2.5391 -0.4192 5673TIP3 H278529 6.341 9.641 2.231 0.3194 -1.0727 0.1923 5674TIP3 OH278530 2.805 0.362 11.016 0.5651 0.2527 -0.3161 5674TIP3 H178531 2.772 0.289 11.068 -0.3033 0.0352 -1.1399 5674TIP3 H278532 2.760 0.439 11.052 -0.9892 -0.0523 -1.4795 5675TIP3 OH278533 10.701 8.688 7.973 -0.3544 0.1852 0.4026 5675TIP3 H178534 10.786 8.664 7.936 -0.7516 1.2090 -1.2695 5675TIP3 H278535 10.675 8.611 8.024 1.4778 -0.2139 0.8118 5676TIP3 OH278536 6.034 0.915 8.626 -0.3624 0.4527 -0.4527 5676TIP3 H178537 5.947 0.874 8.625 -0.1196 -0.1780 1.2138 5676TIP3 H278538 6.094 0.845 8.601 -0.1482 0.3603 0.3131 5677TIP3 OH278539 6.377 10.527 2.346 -0.2451 0.6010 0.6783 5677TIP3 H178540 6.386 10.513 2.252 -1.8986 -0.9404 0.6984 5677TIP3 H278541 6.314 10.599 2.354 1.0700 1.7989 0.6367 5678TIP3 OH278542 4.694 7.819 0.344 -0.0702 0.1007 -0.0069 5678TIP3 H178543 4.738 7.818 0.428 0.0781 -0.6595 -0.0853 5678TIP3 H278544 4.752 7.769 0.286 -0.6243 -0.1943 -0.3159 5679TIP3 OH278545 9.102 11.807 9.983 0.1157 -0.0931 -0.4522 5679TIP3 H178546 9.117 11.900 10.002 -1.2514 0.2953 -1.1796 5679TIP3 H278547 9.135 11.796 9.894 -0.3379 -0.1458 -0.6133 5680TIP3 OH278548 2.018 11.583 10.526 0.3102 -0.5636 0.4343 5680TIP3 H178549 2.064 11.596 10.609 0.2815 0.9879 0.2414 5680TIP3 H278550 1.959 11.658 10.520 -0.1679 -1.0094 -0.6811 5681TIP3 OH278551 1.236 11.231 1.562 -0.1611 0.2188 0.1230 5681TIP3 H178552 1.316 11.249 1.512 -1.1425 0.5886 -1.3917 5681TIP3 H278553 1.222 11.310 1.615 0.6868 -0.0178 0.7157 5682TIP3 OH278554 3.046 4.363 3.146 -0.1959 0.8097 0.1466 5682TIP3 H178555 3.109 4.434 3.132 -1.9570 2.3164 -0.5025 5682TIP3 H278556 3.022 4.370 3.239 0.5055 0.2737 0.3787 5683TIP3 OH278557 1.003 10.628 8.089 0.1821 -0.2436 0.9026 5683TIP3 H178558 1.012 10.720 8.112 1.3329 -0.2019 0.3394 5683TIP3 H278559 0.933 10.596 8.146 -1.5147 1.3779 -0.1422 5684TIP3 OH278560 1.690 9.772 1.144 -0.3991 0.3180 0.5434 5684TIP3 H178561 1.634 9.844 1.114 1.7824 1.9918 0.1911 5684TIP3 H278562 1.736 9.808 1.219 0.1797 -1.0109 0.8509 5685TIP3 OH278563 6.441 5.930 10.887 -0.4312 0.5907 0.1061 5685TIP3 H178564 6.409 5.985 10.958 -0.3943 1.3026 -0.4216 5685TIP3 H278565 6.533 5.955 10.876 -1.1063 2.5313 -2.0147 5686TIP3 OH278566 11.417 7.771 9.624 0.0031 0.3083 -0.1484 5686TIP3 H178567 11.362 7.825 9.567 2.2224 0.6575 -2.0866 5686TIP3 H278568 11.425 7.688 9.578 -1.9662 -1.1942 1.9898 5687TIP3 OH278569 10.807 9.584 10.196 0.5884 -0.4307 -0.3562 5687TIP3 H178570 10.849 9.601 10.281 -0.3354 1.4424 -0.2173 5687TIP3 H278571 10.864 9.520 10.154 1.9299 -0.2233 1.0396 5688TIP3 OH278572 5.431 9.585 6.855 -0.2288 0.0340 -0.1941 5688TIP3 H178573 5.370 9.627 6.795 -0.7448 0.1139 0.3696 5688TIP3 H278574 5.386 9.506 6.884 0.1218 -0.1423 -0.1208 5689TIP3 OH278575 0.696 7.701 0.474 0.0725 -0.2996 0.0864 5689TIP3 H178576 0.613 7.668 0.507 -0.6584 -0.7730 -2.0826 5689TIP3 H278577 0.760 7.680 0.542 -1.3484 -1.1061 1.2025 5690TIP3 OH278578 3.892 1.398 3.489 0.2277 -0.2098 0.2569 5690TIP3 H178579 3.981 1.410 3.455 0.2389 -0.2496 0.2730 5690TIP3 H278580 3.902 1.399 3.585 0.0191 1.3366 0.2843 5691TIP3 OH278581 4.918 2.438 1.500 0.2924 -0.3256 0.1314 5691TIP3 H178582 4.855 2.419 1.431 1.2379 0.2631 -0.9226 5691TIP3 H278583 4.883 2.515 1.544 -0.6591 -1.0979 0.7803 5692TIP3 OH278584 4.136 1.894 2.630 0.4564 0.5402 0.5498 5692TIP3 H178585 4.115 1.806 2.660 2.0559 -0.2694 -0.5785 5692TIP3 H278586 4.225 1.910 2.660 1.5320 0.3151 -2.2398 5693TIP3 OH278587 9.896 5.639 9.981 -1.1300 0.3108 -0.1415 5693TIP3 H178588 9.858 5.659 10.066 -0.3476 0.7367 0.1191 5693TIP3 H278589 9.928 5.549 9.989 -1.7669 0.0673 -0.2554 5694TIP3 OH278590 5.358 0.748 2.886 -0.1789 -0.1178 -0.0173 5694TIP3 H178591 5.318 0.710 2.809 -0.8342 -1.6991 1.0478 5694TIP3 H278592 5.419 0.682 2.917 0.3781 0.6548 0.5949 5695TIP3 OH278593 1.567 0.883 2.235 0.1289 -0.2463 0.5889 5695TIP3 H178594 1.609 0.902 2.151 -1.4071 0.8535 0.0048 5695TIP3 H278595 1.598 0.796 2.259 1.2116 -0.2458 -0.7349 5696TIP3 OH278596 2.522 1.313 0.142 -0.6355 0.3856 -0.1722 5696TIP3 H178597 2.613 1.333 0.165 -0.3973 1.2875 -1.7442 5696TIP3 H278598 2.491 1.258 0.213 0.6093 1.4704 1.2819 5697TIP3 OH278599 8.533 4.118 1.315 -0.1284 -0.8290 0.1164 5697TIP3 H178600 8.466 4.065 1.272 -2.6646 1.7761 0.5237 5697TIP3 H278601 8.584 4.155 1.243 -2.6662 1.4039 -0.6718 5698TIP3 OH278602 11.436 3.657 7.871 0.2330 0.0132 -0.1587 5698TIP3 H178603 11.425 3.622 7.960 -1.5178 -2.2458 -1.1742 5698TIP3 H278604 11.354 3.703 7.854 0.2647 -0.1969 -0.8779 5699TIP3 OH278605 3.665 11.258 9.100 -0.0202 -0.1703 0.4343 5699TIP3 H178606 3.719 11.206 9.041 -0.3804 -0.1949 0.1282 5699TIP3 H278607 3.632 11.330 9.046 0.4425 0.3594 0.8407 5700TIP3 OH278608 2.868 5.238 1.029 -0.0390 0.4216 -0.3468 5700TIP3 H178609 2.899 5.326 1.008 0.1260 -0.1166 -2.5248 5700TIP3 H278610 2.801 5.219 0.963 -0.2913 -0.9761 0.2660 5701TIP3 OH278611 5.738 2.551 2.769 0.2329 -0.1156 -0.0557 5701TIP3 H178612 5.679 2.608 2.816 0.6779 0.8767 -0.6754 5701TIP3 H278613 5.811 2.537 2.829 1.6875 2.6262 -1.0133 5702TIP3 OH278614 2.444 2.091 7.981 -0.3918 0.5248 0.2836 5702TIP3 H178615 2.491 2.120 7.903 -0.0531 -0.8905 -0.0629 5702TIP3 H278616 2.473 2.151 8.050 0.7910 0.5968 -0.2503 5703TIP3 OH278617 5.458 4.832 10.587 -0.4117 0.1372 0.6820 5703TIP3 H178618 5.392 4.835 10.517 -1.5002 1.9871 1.7004 5703TIP3 H278619 5.436 4.754 10.638 -0.7203 -0.2309 -0.0108 5704TIP3 OH278620 8.452 1.452 2.575 0.0246 0.2087 0.1153 5704TIP3 H178621 8.371 1.496 2.603 -0.0629 0.4498 -0.5107 5704TIP3 H278622 8.456 1.373 2.628 -1.6033 -0.7831 -1.1745 5705TIP3 OH278623 6.986 4.255 1.189 0.5923 0.6800 0.5052 5705TIP3 H178624 6.931 4.332 1.203 1.3822 1.6406 -1.3089 5705TIP3 H278625 7.068 4.275 1.234 0.0753 -0.0123 1.7730 5706TIP3 OH278626 10.195 2.320 10.736 -0.0180 0.0022 -0.3792 5706TIP3 H178627 10.241 2.383 10.682 0.6866 0.2960 0.5461 5706TIP3 H278628 10.241 2.237 10.720 0.0749 0.0523 -0.3736 5707TIP3 OH278629 7.105 1.484 8.401 0.1839 -0.9754 0.5075 5707TIP3 H178630 7.028 1.531 8.435 0.4277 -1.8809 2.4626 5707TIP3 H278631 7.068 1.414 8.346 -0.2074 0.7522 -1.5700 5708TIP3 OH278632 4.634 4.339 1.026 0.0756 -0.5705 -0.0195 5708TIP3 H178633 4.695 4.400 0.984 0.8981 -0.7898 0.8317 5708TIP3 H278634 4.684 4.258 1.035 0.1835 -0.3244 2.0378 5709TIP3 OH278635 10.652 6.275 7.296 0.3143 0.6447 0.4723 5709TIP3 H178636 10.633 6.363 7.263 1.5219 0.9969 0.6755 5709TIP3 H278637 10.606 6.270 7.379 0.9853 1.4331 0.9069 5710TIP3 OH278638 7.896 3.652 8.989 -0.1416 0.0319 -0.4242 5710TIP3 H178639 7.937 3.717 8.932 1.8263 -0.0773 0.7942 5710TIP3 H278640 7.859 3.587 8.928 2.4966 -0.4534 -1.6389 5711TIP3 OH278641 8.189 11.839 10.883 -0.0607 -0.0580 0.0735 5711TIP3 H178642 8.272 11.842 10.930 0.7360 -0.5494 -1.2246 5711TIP3 H278643 8.199 11.766 10.821 -1.8111 -0.7141 0.4899 5712TIP3 OH278644 4.837 5.053 10.022 -0.4847 -0.1491 0.7136 5712TIP3 H178645 4.911 5.052 9.961 1.7922 -0.4649 3.2611 5712TIP3 H278646 4.834 4.964 10.057 0.2211 0.6800 3.0747 5713TIP3 OH278647 10.969 4.056 1.682 -0.0916 -0.1838 -0.0702 5713TIP3 H178648 11.017 4.067 1.764 -1.0526 -1.2387 0.6715 5713TIP3 H278649 11.035 4.068 1.614 0.7551 0.5779 0.8457 5714TIP3 OH278650 9.200 1.198 0.628 0.7822 0.4457 -0.4074 5714TIP3 H178651 9.172 1.204 0.537 2.4964 1.0171 -0.9383 5714TIP3 H278652 9.156 1.271 0.672 -0.8154 -0.4036 -0.5278 5715TIP3 OH278653 9.432 9.102 0.918 0.3363 -0.1771 0.2845 5715TIP3 H178654 9.422 9.158 0.841 -1.0863 -0.1695 0.4426 5715TIP3 H278655 9.492 9.033 0.890 -0.6849 -0.5612 -1.0717 5716TIP3 OH278656 8.559 4.594 9.495 -0.5063 0.3169 -0.4433 5716TIP3 H178657 8.466 4.571 9.498 -0.2058 -1.0008 2.6204 5716TIP3 H278658 8.560 4.686 9.467 -2.9362 1.0020 1.3133 5717TIP3 OH278659 2.199 7.822 3.223 0.5204 -0.1926 0.5283 5717TIP3 H178660 2.160 7.888 3.280 -0.3999 0.3486 -0.6934 5717TIP3 H278661 2.136 7.811 3.152 1.9459 -0.3552 -0.7537 5718TIP3 OH278662 6.678 4.475 0.285 0.0195 0.4835 0.0933 5718TIP3 H178663 6.664 4.525 0.204 -0.7601 -2.3825 -1.7368 5718TIP3 H278664 6.615 4.402 0.278 0.3179 -0.1743 3.0636 5719TIP3 OH278665 6.139 8.714 1.314 -0.1372 -0.5936 0.6163 5719TIP3 H178666 6.169 8.633 1.357 1.5140 -0.5952 -0.4401 5719TIP3 H278667 6.072 8.685 1.253 -1.0430 -0.8657 1.7045 5720TIP3 OH278668 7.389 10.075 1.454 0.4625 0.4027 -0.2757 5720TIP3 H178669 7.391 10.026 1.372 1.7092 -0.4904 0.2512 5720TIP3 H278670 7.324 10.029 1.507 1.6717 -0.7871 0.2400 5721TIP3 OH278671 12.055 7.380 6.417 0.3809 0.1329 0.0423 5721TIP3 H178672 12.077 7.288 6.426 0.3951 0.0813 -0.4649 5721TIP3 H278673 11.974 7.391 6.467 -0.0762 -0.3436 -0.5717 5722TIP3 OH278674 11.883 0.015 2.681 0.1388 0.5340 -0.1186 5722TIP3 H178675 11.795 0.054 2.681 0.6923 1.8226 -0.4974 5722TIP3 H278676 11.942 0.089 2.689 1.1763 -0.4398 2.2131 5723TIP3 OH278677 9.790 2.310 2.994 -0.7435 -0.0990 -0.2052 5723TIP3 H178678 9.858 2.246 2.973 -0.5741 -0.9048 2.5058 5723TIP3 H278679 9.729 2.304 2.920 -0.6950 -3.3455 -0.1262 5724TIP3 OH278680 9.240 11.036 0.441 -0.1830 0.2698 -0.5872 5724TIP3 H178681 9.190 11.071 0.514 0.2946 0.6686 -0.4436 5724TIP3 H278682 9.242 10.942 0.455 0.1199 0.3641 0.0596 5725TIP3 OH278683 6.729 7.001 9.164 -0.1324 0.3191 -0.4610 5725TIP3 H178684 6.739 7.096 9.168 0.0954 0.4007 -2.2105 5725TIP3 H278685 6.740 6.972 9.255 -1.3291 2.0452 0.3015 5726TIP3 OH278686 3.431 2.936 1.091 -0.0850 -0.4778 -0.1221 5726TIP3 H178687 3.397 2.925 1.002 -0.5452 -0.9497 0.1026 5726TIP3 H278688 3.430 2.847 1.127 -1.0120 -0.1281 0.7445 5727TIP3 OH278689 1.224 10.308 1.637 -0.1022 0.2533 -0.4437 5727TIP3 H178690 1.309 10.350 1.649 -0.7127 0.9838 1.7233 5727TIP3 H278691 1.232 10.223 1.679 -0.7479 0.7644 0.7499 5728TIP3 OH278692 5.964 7.658 2.128 0.3138 -0.2105 0.6617 5728TIP3 H178693 5.965 7.632 2.220 -2.4610 4.4979 2.3528 5728TIP3 H278694 6.049 7.700 2.115 -0.1241 1.1639 1.9134 5729TIP3 OH278695 6.883 3.176 10.594 -0.1484 0.8694 0.2316 5729TIP3 H178696 6.830 3.097 10.593 0.3308 0.5075 -1.7411 5729TIP3 H278697 6.841 3.234 10.530 2.1783 0.2279 -2.0760 5730TIP3 OH278698 7.723 3.472 0.227 0.2397 -0.5846 -0.1850 5730TIP3 H178699 7.671 3.396 0.201 -0.3712 -0.6259 1.0681 5730TIP3 H278700 7.789 3.481 0.159 0.8785 -2.7719 0.0734 5731TIP3 OH278701 5.058 6.775 0.862 -0.0085 -0.2904 -0.2228 5731TIP3 H178702 5.060 6.866 0.834 -2.7394 1.0149 3.1548 5731TIP3 H278703 5.120 6.771 0.935 -0.2836 -1.0134 -0.0183 5732TIP3 OH278704 1.178 4.112 0.928 -0.4498 -0.2559 0.2203 5732TIP3 H178705 1.208 4.026 0.899 2.5644 0.0755 1.9532 5732TIP3 H278706 1.171 4.163 0.848 0.7389 -1.2669 -0.5695 5733TIP3 OH278707 2.399 6.880 0.254 0.0603 0.0272 0.2003 5733TIP3 H178708 2.469 6.872 0.189 0.2047 4.3041 -0.4514 5733TIP3 H278709 2.431 6.945 0.316 -2.6032 0.8197 0.8801 5734TIP3 OH278710 8.116 11.818 3.473 -0.0274 0.1300 -0.2473 5734TIP3 H178711 8.186 11.760 3.502 0.6819 1.0210 -0.1382 5734TIP3 H278712 8.049 11.759 3.439 1.4520 -0.7175 -1.8931 5735TIP3 OH278713 8.955 7.213 2.346 -0.7683 -0.3913 -0.0837 5735TIP3 H178714 8.868 7.181 2.372 -1.7540 0.8308 -1.6997 5735TIP3 H278715 8.964 7.297 2.391 0.1023 -1.0225 0.9772 5736TIP3 OH278716 11.201 5.041 8.200 0.1868 0.7795 0.1700 5736TIP3 H178717 11.128 4.979 8.203 0.9188 -0.1081 -0.1973 5736TIP3 H278718 11.279 4.988 8.211 0.9711 1.3364 -2.1779 5737TIP3 OH278719 2.419 9.255 7.492 -0.2150 0.5498 0.5423 5737TIP3 H178720 2.397 9.330 7.436 1.5393 -1.1407 -2.6252 5737TIP3 H278721 2.376 9.180 7.451 1.2367 -0.7894 1.3532 5738TIP3 OH278722 8.598 9.829 2.646 0.0712 0.4135 -0.5278 5738TIP3 H178723 8.548 9.896 2.693 -1.6229 -0.4605 -0.9944 5738TIP3 H278724 8.581 9.749 2.694 1.6039 0.1784 -0.3255 5739TIP3 OH278725 11.266 6.622 1.600 0.3128 -0.5932 -0.0550 5739TIP3 H178726 11.354 6.646 1.572 0.3424 -0.1290 0.4287 5739TIP3 H278727 11.276 6.532 1.633 0.8884 -0.0635 1.2595 5740TIP3 OH278728 2.115 10.761 0.627 0.2402 -0.1617 0.4182 5740TIP3 H178729 2.042 10.700 0.626 0.1704 -0.0907 0.8181 5740TIP3 H278730 2.172 10.731 0.556 -0.7635 0.5298 -0.7043 5741TIP3 OH278731 11.329 4.279 8.050 -0.5753 -0.5054 0.4830 5741TIP3 H178732 11.364 4.194 8.020 0.5654 -0.4504 1.5693 5741TIP3 H278733 11.367 4.291 8.137 1.3165 2.2530 -0.5760 5742TIP3 OH278734 6.163 11.720 3.144 -0.3543 -0.0273 -0.1008 5742TIP3 H178735 6.108 11.690 3.217 -0.1245 0.5809 0.3309 5742TIP3 H278736 6.128 11.673 3.068 0.3536 -1.8135 0.6159 5743TIP3 OH278737 9.874 3.019 9.123 0.7769 -0.2906 0.2156 5743TIP3 H178738 9.829 3.011 9.039 0.6678 -0.0327 0.2491 5743TIP3 H278739 9.887 3.113 9.135 0.5350 -0.3069 0.6269 5744TIP3 OH278740 1.632 8.144 2.144 1.0041 -0.4997 0.3966 5744TIP3 H178741 1.676 8.211 2.092 0.4451 1.3745 2.2044 5744TIP3 H278742 1.538 8.159 2.129 0.8634 -0.6016 1.1395 5745TIP3 OH278743 6.955 1.863 1.419 -0.3920 0.3684 0.4008 5745TIP3 H178744 6.990 1.795 1.362 -0.6681 -1.4883 2.3273 5745TIP3 H278745 7.011 1.939 1.403 3.1159 -1.7333 1.6173 5746TIP3 OH278746 8.281 9.601 0.072 -0.4822 -0.3165 -0.1063 5746TIP3 H178747 8.349 9.556 0.122 -2.6807 -1.0675 2.4279 5746TIP3 H278748 8.284 9.692 0.102 -1.8503 -0.7811 1.6616 5747TIP3 OH278749 3.278 11.533 7.350 0.2865 -0.3841 -0.0890 5747TIP3 H178750 3.301 11.442 7.368 0.0485 -0.4541 -0.1304 5747TIP3 H278751 3.288 11.543 7.255 -4.6316 -1.8553 -1.0692 5748TIP3 OH278752 5.246 7.449 10.321 0.1137 0.0775 -0.1506 5748TIP3 H178753 5.318 7.469 10.261 -0.5467 0.2150 -0.9013 5748TIP3 H278754 5.252 7.517 10.388 -0.7171 1.4939 -1.4609 5749TIP3 OH278755 6.126 1.651 8.079 -0.1701 -0.0666 -0.8433 5749TIP3 H178756 6.190 1.721 8.061 0.5277 -0.0465 1.3596 5749TIP3 H278757 6.072 1.686 8.149 0.0253 -1.6136 0.1322 5750TIP3 OH278758 2.099 3.549 2.222 -0.3313 -0.1422 -0.0375 5750TIP3 H178759 2.056 3.496 2.289 -3.2155 0.8147 -0.9927 5750TIP3 H278760 2.069 3.510 2.139 0.6804 0.5734 -0.7601 5751TIP3 OH278761 6.142 1.170 1.565 0.3067 -0.1336 0.4890 5751TIP3 H178762 6.054 1.132 1.573 0.3678 -0.3447 0.1744 5751TIP3 H278763 6.200 1.103 1.601 0.4337 -0.4233 -0.2537 5752TIP3 OH278764 0.890 9.186 0.109 0.1729 0.3858 0.1131 5752TIP3 H178765 0.946 9.254 0.073 1.0014 0.2937 1.1603 5752TIP3 H278766 0.805 9.227 0.120 0.6714 1.2715 0.7662 5753TIP3 OH278767 9.691 2.979 9.513 -0.6173 0.0052 -0.5889 5753TIP3 H178768 9.668 3.042 9.582 -0.1602 0.5891 -0.9613 5753TIP3 H278769 9.622 2.989 9.448 -0.9604 -0.4299 -0.2973 5754TIP3 OH278770 5.368 1.948 3.461 -0.2388 -0.4163 -0.5295 5754TIP3 H178771 5.341 1.917 3.375 -0.0590 -1.6505 -0.1712 5754TIP3 H278772 5.295 1.923 3.519 0.6507 -1.7841 0.0610 5755TIP3 OH278773 2.193 3.261 8.110 0.1487 0.6329 -0.2571 5755TIP3 H178774 2.186 3.176 8.153 -2.0927 0.8397 -0.0977 5755TIP3 H278775 2.167 3.244 8.019 -2.2147 1.4230 0.2106 5756TIP3 OH278776 11.386 6.686 9.459 0.0763 0.5806 -0.1212 5756TIP3 H178777 11.350 6.680 9.548 1.4118 0.0219 0.4020 5756TIP3 H278778 11.313 6.718 9.407 -1.1071 -0.2530 0.9455 5757TIP3 OH278779 0.322 11.063 8.057 0.0550 -0.1789 -0.3696 5757TIP3 H178780 0.316 11.146 8.009 0.6770 0.1789 0.1578 5757TIP3 H278781 0.275 11.079 8.139 -0.1303 -0.4672 -0.4160 5758TIP3 OH278782 10.428 7.358 10.599 -0.5120 -0.0767 0.4083 5758TIP3 H178783 10.377 7.312 10.532 0.8041 0.4914 -1.0299 5758TIP3 H278784 10.374 7.434 10.622 -0.7341 0.0246 -0.4233 5759TIP3 OH278785 8.071 7.663 2.383 0.2619 -0.5673 -0.1784 5759TIP3 H178786 8.099 7.600 2.450 2.5512 0.7964 0.2570 5759TIP3 H278787 8.147 7.720 2.370 0.0250 -0.8616 -4.1257 5760TIP3 OH278788 4.374 11.693 0.297 0.0582 -0.1845 -0.3334 5760TIP3 H178789 4.326 11.631 0.242 -0.3470 -0.4450 0.3073 5760TIP3 H278790 4.374 11.775 0.246 -1.3636 -0.0791 -0.2049 5761TIP3 OH278791 11.296 8.308 1.002 0.7594 0.0444 -0.4426 5761TIP3 H178792 11.243 8.287 0.925 1.5151 -3.4112 -0.1853 5761TIP3 H278793 11.372 8.355 0.968 -0.4570 1.4181 -1.3315 5762TIP3 OH278794 8.888 4.020 9.523 -0.3676 -0.3534 0.4155 5762TIP3 H178795 8.906 4.024 9.617 -2.4581 0.0699 0.8372 5762TIP3 H278796 8.946 4.087 9.486 -0.9688 0.9363 1.6782 5763TIP3 OH278797 1.109 6.313 7.737 0.0173 -0.5064 0.2210 5763TIP3 H178798 1.131 6.397 7.697 -0.6586 -0.0618 0.7575 5763TIP3 H278799 1.161 6.249 7.689 1.0690 0.2968 0.2496 5764TIP3 OH278800 5.202 6.867 9.826 -0.0812 0.4724 -1.0265 5764TIP3 H178801 5.197 6.881 9.920 -2.6483 -0.1860 -1.0031 5764TIP3 H278802 5.247 6.946 9.793 2.7884 -0.2054 0.8341 5765TIP3 OH278803 6.428 3.799 1.677 -0.1107 -0.0368 0.1171 5765TIP3 H178804 6.434 3.714 1.721 1.2130 -0.2682 -0.4781 5765TIP3 H278805 6.344 3.835 1.707 -1.1943 -1.9668 -0.3979 5766TIP3 OH278806 4.652 7.141 2.530 0.3093 0.3168 -0.7453 5766TIP3 H178807 4.683 7.167 2.617 -1.0617 -0.0420 -0.1205 5766TIP3 H278808 4.710 7.070 2.504 0.4955 0.1690 0.0474 5767TIP3 OH278809 1.368 1.439 7.882 0.6909 0.3736 0.0700 5767TIP3 H178810 1.346 1.460 7.973 2.3255 0.2537 0.5333 5767TIP3 H278811 1.342 1.516 7.832 1.9971 1.4666 1.0164 5768TIP3 OH278812 2.569 2.798 0.574 -0.1155 -0.1376 -0.0137 5768TIP3 H178813 2.646 2.754 0.539 0.9676 0.1576 1.8995 5768TIP3 H278814 2.584 2.891 0.556 -0.1272 -0.0951 0.1996 5769TIP3 OH278815 1.084 7.741 0.776 0.2827 -0.0560 0.3817 5769TIP3 H178816 1.075 7.806 0.845 -2.3526 0.1172 -0.0286 5769TIP3 H278817 1.169 7.699 0.793 1.6956 2.8879 1.1052 5770TIP3 OH278818 3.693 7.106 9.051 0.4631 -0.2777 -0.1101 5770TIP3 H178819 3.717 7.189 9.009 -0.0922 -0.9375 -1.8011 5770TIP3 H278820 3.600 7.115 9.071 0.4963 -0.3395 0.0717 5771TIP3 OH278821 10.392 11.259 9.268 -0.4608 -0.5235 -0.1420 5771TIP3 H178822 10.450 11.186 9.290 -1.3922 -1.4899 -0.7994 5771TIP3 H278823 10.305 11.220 9.263 -1.0353 0.7089 -0.1529 5772TIP3 OH278824 8.661 0.114 3.209 -0.5987 0.7092 0.1123 5772TIP3 H178825 8.694 0.077 3.291 0.2121 0.2159 -0.4203 5772TIP3 H278826 8.722 0.186 3.189 0.7543 -0.7617 -1.3312 5773TIP3 OH278827 10.797 2.416 8.181 -0.1986 -0.0326 0.2862 5773TIP3 H178828 10.801 2.350 8.250 -0.6483 -0.9580 -0.5577 5773TIP3 H278829 10.705 2.443 8.179 0.0937 1.0944 1.0447 5774TIP3 OH278830 7.455 7.207 2.548 -0.6793 0.2148 -0.3542 5774TIP3 H178831 7.363 7.232 2.536 -0.3237 0.9550 -1.7073 5774TIP3 H278832 7.457 7.113 2.533 -1.1898 0.2192 -0.4544 5775TIP3 OH278833 2.089 3.406 10.947 -0.3022 -0.3749 -0.0329 5775TIP3 H178834 2.134 3.452 10.875 -1.8842 1.2095 -0.0691 5775TIP3 H278835 2.151 3.410 11.020 -0.5415 2.4049 0.1370 5776TIP3 OH278836 10.540 9.181 10.972 1.0060 0.1503 0.7281 5776TIP3 H178837 10.495 9.261 10.998 -0.6722 0.0537 -1.5572 5776TIP3 H278838 10.631 9.195 10.996 0.5434 2.2747 1.3803 5777TIP3 OH278839 4.538 3.692 2.110 -0.4278 0.2517 -0.3918 5777TIP3 H178840 4.510 3.601 2.100 1.1352 -0.1370 -1.6405 5777TIP3 H278841 4.543 3.725 2.020 1.1865 0.8712 -0.1050 5778TIP3 OH278842 8.268 10.195 3.085 0.1494 0.0931 0.6470 5778TIP3 H178843 8.322 10.126 3.047 1.3326 0.5486 1.4364 5778TIP3 H278844 8.223 10.152 3.159 1.7238 0.3970 1.8177 5779TIP3 OH278845 5.042 2.654 0.284 0.1734 0.5690 -0.1419 5779TIP3 H178846 5.052 2.572 0.237 1.5676 0.0494 0.9699 5779TIP3 H278847 5.070 2.721 0.222 1.4620 -0.0510 -0.2619 5780TIP3 OH278848 2.098 11.040 1.120 -0.4522 -0.5420 0.1122 5780TIP3 H178849 2.192 11.036 1.138 -0.5764 -2.7620 0.5678 5780TIP3 H278850 2.082 10.969 1.058 -1.7347 0.2445 -0.5088 5781TIP3 OH278851 12.132 6.832 3.572 -0.0103 -0.0587 -0.2271 5781TIP3 H178852 12.066 6.773 3.607 0.2991 0.7557 1.8884 5781TIP3 H278853 0.047 6.794 3.602 0.3033 0.3935 -0.5183 5782TIP3 OH278854 11.509 7.521 0.857 -0.1222 -0.5550 -0.3434 5782TIP3 H178855 11.504 7.555 0.946 2.4569 -2.2701 0.5972 5782TIP3 H278856 11.563 7.584 0.810 -0.5072 -0.2327 -0.3489 5783TIP3 OH278857 1.190 1.857 2.001 -0.2383 -0.8066 0.5222 5783TIP3 H178858 1.106 1.815 2.019 -0.3070 -0.8307 0.1447 5783TIP3 H278859 1.186 1.882 1.909 0.4082 -1.3742 0.3291 5784TIP3 OH278860 9.625 7.926 0.059 -0.0777 0.0181 -0.0683 5784TIP3 H178861 9.610 7.882 0.142 -1.1087 -0.6773 -0.5944 5784TIP3 H278862 9.653 8.014 0.083 -0.1961 -0.2261 1.0119 5785TIP3 OH278863 9.692 5.853 2.359 -0.6723 -0.3902 0.1064 5785TIP3 H178864 9.683 5.948 2.352 0.0397 -0.3815 -0.9681 5785TIP3 H278865 9.663 5.832 2.448 -0.0911 0.9202 0.6234 5786TIP3 OH278866 2.284 7.537 7.545 -0.0276 -0.6815 0.1297 5786TIP3 H178867 2.295 7.452 7.588 -2.2939 -0.7174 0.7456 5786TIP3 H278868 2.223 7.521 7.473 -0.4394 0.3907 0.2103 5787TIP3 OH278869 4.298 1.735 1.554 -0.0536 0.1002 0.3142 5787TIP3 H178870 4.243 1.731 1.476 0.3777 -0.8216 0.0490 5787TIP3 H278871 4.245 1.696 1.623 0.2970 -0.8948 0.0329 5788TIP3 OH278872 3.118 6.642 8.825 -0.1925 0.4632 0.0286 5788TIP3 H178873 3.024 6.628 8.834 -0.2300 1.0721 0.7289 5788TIP3 H278874 3.139 6.709 8.890 0.0522 3.1178 -2.5562 5789TIP3 OH278875 10.785 0.086 3.508 0.7921 0.6281 0.3375 5789TIP3 H178876 10.753 0.032 3.580 -1.1346 0.5995 -0.4571 5789TIP3 H278877 10.810 0.169 3.548 -0.9391 0.8743 0.9832 5790TIP3 OH278878 10.635 10.153 9.435 -0.1362 0.0512 -0.0650 5790TIP3 H178879 10.665 10.207 9.508 0.6101 -1.8270 1.0844 5790TIP3 H278880 10.700 10.167 9.367 -0.8658 1.8608 -0.4535 5791TIP3 OH278881 1.719 0.212 9.317 0.0939 0.3954 0.2316 5791TIP3 H178882 1.668 0.282 9.357 -0.6880 -0.4208 0.7085 5791TIP3 H278883 1.751 0.161 9.392 -1.8561 -1.4791 -0.1108 5792TIP3 OH278884 7.045 8.818 8.458 0.2441 0.1609 0.1078 5792TIP3 H178885 6.995 8.737 8.462 0.4145 0.0852 1.0182 5792TIP3 H278886 7.055 8.836 8.365 0.2910 -0.9155 -0.1033 5793TIP3 OH278887 6.701 7.366 1.359 -0.0444 -0.0852 0.4506 5793TIP3 H178888 6.675 7.448 1.400 0.1788 0.2799 -0.1186 5793TIP3 H278889 6.777 7.389 1.306 -1.3879 -0.1347 -1.6144 5794TIP3 OH278890 7.473 12.056 1.604 -0.0863 0.0813 0.0084 5794TIP3 H178891 7.431 12.005 1.535 0.1124 0.3048 -0.2813 5794TIP3 H278892 7.488 12.142 1.564 0.1130 0.1831 0.2999 5795TIP3 OH278893 7.703 10.204 2.909 -0.3184 0.4665 -0.0933 5795TIP3 H178894 7.664 10.170 2.990 0.6892 0.4001 0.3895 5795TIP3 H278895 7.792 10.167 2.909 -0.8802 -1.0369 -2.1781 5796TIP3 OH278896 1.329 0.977 9.295 -0.5922 0.2540 0.1167 5796TIP3 H178897 1.421 0.979 9.268 0.1251 -1.6730 2.1394 5796TIP3 H278898 1.282 0.947 9.218 0.7210 -0.4684 -0.4436 5797TIP3 OH278899 1.654 11.265 8.555 0.3659 0.0216 0.9303 5797TIP3 H178900 1.588 11.211 8.511 1.0213 -0.3970 0.4545 5797TIP3 H278901 1.664 11.341 8.498 -0.1526 0.4004 1.3240 5798TIP3 OH278902 6.468 4.479 10.375 -0.5924 -0.3847 -0.2144 5798TIP3 H178903 6.550 4.459 10.420 0.2912 -0.4252 -1.7768 5798TIP3 H278904 6.444 4.566 10.405 0.9819 0.3752 -1.0586 5799TIP3 OH278905 1.283 2.747 9.327 0.1230 0.0067 0.0243 5799TIP3 H178906 1.221 2.714 9.261 0.6107 2.1673 -1.6163 5799TIP3 H278907 1.289 2.676 9.391 -0.8781 -1.9567 -1.9084 5800TIP3 OH278908 11.391 8.088 10.079 -0.1194 -0.8541 0.5257 5800TIP3 H178909 11.304 8.127 10.075 -0.1318 -0.8644 0.6791 5800TIP3 H278910 11.386 8.013 10.020 0.2710 0.0839 -0.7489 5801TIP3 OH278911 10.432 9.088 2.808 -0.6032 -0.2009 -0.1599 5801TIP3 H178912 10.369 9.023 2.841 -0.1711 -1.3865 -1.5732 5801TIP3 H278913 10.497 9.095 2.878 -1.0617 -0.7063 0.3319 5802TIP3 OH278914 3.435 9.698 7.690 -0.2528 -0.1037 -0.0924 5802TIP3 H178915 3.366 9.688 7.625 1.0985 -0.0393 -1.6162 5802TIP3 H278916 3.393 9.739 7.765 -1.8213 0.0595 -1.0251 5803TIP3 OH278917 0.866 11.538 7.588 0.0800 -0.5471 -0.5779 5803TIP3 H178918 0.865 11.445 7.569 2.1049 -0.5549 -0.8769 5803TIP3 H278919 0.879 11.580 7.503 -1.9307 0.1227 -0.6166 5804TIP3 OH278920 8.498 2.541 9.890 0.2509 0.2051 0.4882 5804TIP3 H178921 8.520 2.628 9.859 0.0542 0.7465 1.7887 5804TIP3 H278922 8.508 2.546 9.985 1.2158 -1.4790 0.5197 5805TIP3 OH278923 9.827 4.349 9.214 -0.2498 0.0967 0.5599 5805TIP3 H178924 9.818 4.439 9.245 3.3373 0.9238 -0.3302 5805TIP3 H278925 9.835 4.296 9.293 0.9673 1.0857 1.1344 5806TIP3 OH278926 3.390 3.217 8.621 -0.7957 -0.1321 0.3625 5806TIP3 H178927 3.442 3.270 8.560 0.6310 -1.1999 0.6005 5806TIP3 H278928 3.376 3.134 8.575 1.9936 -1.7260 2.1181 5807TIP3 OH278929 5.511 3.322 0.874 -0.2536 0.1145 0.1300 5807TIP3 H178930 5.476 3.281 0.953 -1.1101 -0.6975 -0.6396 5807TIP3 H278931 5.496 3.415 0.887 -0.3553 -0.0077 0.9421 5808TIP3 OH278932 4.900 0.383 8.952 -0.0086 0.0441 0.2059 5808TIP3 H178933 4.832 0.326 8.917 -0.8773 1.1163 0.0927 5808TIP3 H278934 4.879 0.470 8.918 0.1495 0.8047 1.9291 5809TIP3 OH278935 2.964 9.417 2.702 0.3424 -0.5666 -0.1418 5809TIP3 H178936 2.933 9.508 2.710 0.6164 -0.5686 1.2438 5809TIP3 H278937 3.010 9.400 2.785 0.9540 -1.7275 -0.6948 5810TIP3 OH278938 5.248 4.811 8.522 0.1819 0.2597 0.4652 5810TIP3 H178939 5.315 4.779 8.583 0.7085 2.0126 0.8416 5810TIP3 H278940 5.182 4.850 8.578 -0.2192 0.2775 -0.0148 5811TIP3 OH278941 2.049 5.194 9.157 -0.2697 -0.2781 -0.3781 5811TIP3 H178942 1.995 5.171 9.232 -1.5416 -1.3243 -1.5740 5811TIP3 H278943 1.999 5.165 9.081 1.0864 0.5334 -1.6386 5812TIP3 OH278944 6.784 5.110 0.220 0.2716 0.2757 -0.7115 5812TIP3 H178945 6.843 5.103 0.295 0.6018 -0.7717 -1.0626 5812TIP3 H278946 6.804 5.196 0.183 0.5607 0.5331 0.0186 5813TIP3 OH278947 11.940 10.539 1.469 -0.0751 -0.3066 -0.2752 5813TIP3 H178948 11.873 10.519 1.405 -0.5285 -0.2982 0.1920 5813TIP3 H278949 12.015 10.485 1.443 -0.0917 0.0506 -1.0798 5814TIP3 OH278950 2.727 11.631 8.699 -0.0635 0.0568 0.2680 5814TIP3 H178951 2.823 11.627 8.693 0.0134 1.6449 0.1634 5814TIP3 H278952 2.703 11.547 8.738 1.3518 -0.4486 0.1350 5815TIP3 OH278953 7.738 4.629 10.133 -0.3929 0.4264 0.1433 5815TIP3 H178954 7.778 4.712 10.158 -0.0226 0.2335 0.1895 5815TIP3 H278955 7.651 4.631 10.174 -0.4377 0.8451 0.0366 5816TIP3 OH278956 2.555 11.831 3.381 0.4089 -0.3258 0.4842 5816TIP3 H178957 2.600 11.825 3.465 1.7406 -0.1457 -0.1797 5816TIP3 H278958 2.624 11.856 3.319 -1.0014 2.0217 -0.2648 5817TIP3 OH278959 9.765 0.274 1.736 0.3347 -0.3946 0.2116 5817TIP3 H178960 9.833 0.251 1.799 -0.6795 -0.3760 1.3589 5817TIP3 H278961 9.695 0.210 1.752 0.3016 -0.7929 -1.3554 5818TIP3 OH278962 5.950 1.276 10.248 0.1835 0.0651 0.0071 5818TIP3 H178963 6.029 1.275 10.302 0.2552 -2.0531 -0.0561 5818TIP3 H278964 5.978 1.315 10.165 0.9610 0.1072 0.2781 5819TIP3 OH278965 11.347 2.798 7.697 -0.2507 0.2210 -0.1095 5819TIP3 H178966 11.375 2.800 7.605 0.6700 -1.5318 0.0966 5819TIP3 H278967 11.377 2.882 7.732 0.5315 0.3866 -1.1026 5820TIP3 OH278968 4.568 5.842 0.144 0.3144 0.5823 0.0326 5820TIP3 H178969 4.595 5.760 0.186 -0.6197 0.5333 0.5844 5820TIP3 H278970 4.646 5.896 0.144 0.7876 -0.0844 0.2231 5821TIP3 OH278971 1.725 0.472 8.694 -0.1157 0.3508 0.0934 5821TIP3 H178972 1.797 0.512 8.646 -1.0813 0.0248 -1.7222 5821TIP3 H278973 1.648 0.487 8.638 -1.3271 0.0790 1.6306 5822TIP3 OH278974 10.107 9.446 6.991 0.1757 -0.2586 -1.0352 5822TIP3 H178975 10.028 9.418 7.037 -2.3735 2.8326 -3.0683 5822TIP3 H278976 10.100 9.407 6.904 0.2276 0.9873 -1.6169 5823TIP3 OH278977 5.367 0.000 1.595 -0.1424 -0.2643 -0.1427 5823TIP3 H178978 5.287 12.167 1.542 -0.8360 0.1145 0.8545 5823TIP3 H278979 5.426 12.107 1.551 -0.5442 0.3044 -1.5457 5824TIP3 OH278980 11.039 11.226 0.597 -0.4481 -0.6845 -0.2314 5824TIP3 H178981 10.966 11.168 0.620 -0.5933 -0.5333 -0.3127 5824TIP3 H278982 11.063 11.267 0.680 -0.2288 -0.9916 -0.1397 5825TIP3 OH278983 3.770 7.920 10.889 0.1000 0.5190 -0.0784 5825TIP3 H178984 3.803 8.001 10.850 2.4886 -0.5947 -0.5636 5825TIP3 H278985 3.847 7.865 10.899 -1.3009 -1.3582 1.1348 5826TIP3 OH278986 11.614 1.738 9.079 0.2313 0.4419 0.7387 5826TIP3 H178987 11.685 1.753 9.141 -0.6987 0.5815 1.8023 5826TIP3 H278988 11.534 1.754 9.129 -0.5789 -0.2545 -0.2726 5827TIP3 OH278989 10.775 9.038 8.768 -0.0115 -0.2658 0.5184 5827TIP3 H178990 10.842 9.081 8.821 1.7695 -1.4766 -0.6276 5827TIP3 H278991 10.812 9.036 8.679 -1.5445 -1.0267 -0.1459 5828TIP3 OH278992 3.570 8.271 9.919 0.2106 -0.0263 0.5440 5828TIP3 H178993 3.653 8.314 9.901 1.0316 -1.2812 1.1797 5828TIP3 H278994 3.505 8.341 9.917 0.7580 0.5722 -3.2420 5829TIP3 OH278995 8.844 6.541 2.055 -0.2112 0.0970 -0.0326 5829TIP3 H178996 8.763 6.491 2.068 -0.3160 0.2840 0.0532 5829TIP3 H278997 8.913 6.484 2.088 -0.5198 0.7706 1.9717 5830TIP3 OH278998 1.853 10.920 10.722 0.1078 -0.2654 -0.2025 5830TIP3 H178999 1.885 10.913 10.812 -0.8987 0.0263 0.1862 5830TIP3 H279000 1.901 10.852 10.674 0.5049 -0.5562 0.5897 5831TIP3 OH279001 2.840 0.692 10.240 -0.0567 0.0078 -0.8151 5831TIP3 H179002 2.864 0.755 10.308 1.2069 -1.1779 -0.1172 5831TIP3 H279003 2.826 0.746 10.162 2.0124 1.0840 -0.5049 5832TIP3 OH279004 11.341 5.447 8.376 0.4550 -0.0537 -0.2085 5832TIP3 H179005 11.347 5.446 8.281 -0.8659 -0.4449 -0.3069 5832TIP3 H279006 11.274 5.512 8.395 2.2031 1.6420 0.5934 5833TIP3 OH279007 2.446 3.462 10.615 -0.4033 -0.1265 0.3880 5833TIP3 H179008 2.396 3.541 10.633 -1.0969 -1.0461 3.0795 5833TIP3 H279009 2.419 3.401 10.684 1.8161 -1.8939 -0.1882 5834TIP3 OH279010 7.025 6.575 8.602 0.2707 0.2839 0.3501 5834TIP3 H179011 7.102 6.613 8.560 1.2723 -1.4009 0.5272 5834TIP3 H279012 6.992 6.512 8.537 -0.3606 0.2918 0.6640 5835TIP3 OH279013 10.389 10.063 2.326 -0.2329 0.4554 -1.1756 5835TIP3 H179014 10.402 10.077 2.232 -0.6641 0.3905 -1.2466 5835TIP3 H279015 10.371 9.970 2.335 -0.3858 0.4957 -1.0508 5836TIP3 OH279016 3.425 0.033 10.727 0.4059 -0.1054 0.2890 5836TIP3 H179017 3.353 12.143 10.701 0.9857 -0.5155 -0.4266 5836TIP3 H279018 3.433 0.095 10.655 -0.1016 0.7967 0.9776 5837TIP3 OH279019 0.702 9.583 7.107 0.3292 -0.2465 -0.1393 5837TIP3 H179020 0.613 9.575 7.072 0.8644 -1.1668 -1.3904 5837TIP3 H279021 0.730 9.671 7.081 -1.1390 1.1856 2.6780 5838TIP3 OH279022 7.720 1.736 0.605 -0.0941 0.0597 -0.4301 5838TIP3 H179023 7.712 1.826 0.573 1.4305 0.7179 0.8986 5838TIP3 H279024 7.811 1.712 0.589 0.3676 -0.0686 2.0318 5839TIP3 OH279025 8.739 4.535 7.492 0.2155 0.1712 -0.1081 5839TIP3 H179026 8.815 4.526 7.550 0.6359 2.2676 -0.2814 5839TIP3 H279027 8.680 4.464 7.519 1.5653 -0.5550 1.0471 5840TIP3 OH279028 4.807 0.779 3.913 0.4162 -0.4634 0.7865 5840TIP3 H179029 4.858 0.736 3.845 0.9854 0.0470 0.8766 5840TIP3 H279030 4.863 0.851 3.943 0.1058 -0.5837 1.6767 5841TIP3 OH279031 5.123 9.280 8.910 0.0137 0.1679 -0.0698 5841TIP3 H179032 5.099 9.270 8.818 0.4254 0.0735 -0.1667 5841TIP3 H279033 5.164 9.197 8.933 -1.2714 -0.3231 0.5692 5842TIP3 OH279034 10.652 6.621 8.756 0.2686 -0.0391 -0.0230 5842TIP3 H179035 10.744 6.643 8.741 0.0598 0.3511 -0.8316 5842TIP3 H279036 10.650 6.525 8.763 1.0068 0.0742 2.1226 5843TIP3 OH279037 8.362 6.044 0.872 0.2095 -0.3249 0.4484 5843TIP3 H179038 8.271 6.070 0.858 0.1888 -0.0080 1.1425 5843TIP3 H279039 8.387 5.999 0.791 -0.3681 0.1376 0.0041 5844TIP3 OH279040 7.743 4.051 2.552 -0.0353 0.7915 0.3769 5844TIP3 H179041 7.675 3.987 2.571 0.7361 0.2800 1.5499 5844TIP3 H279042 7.825 4.002 2.560 0.4888 0.9382 -2.7531 5845TIP3 OH279043 2.760 5.269 2.820 -0.4614 0.0794 -0.2110 5845TIP3 H179044 2.678 5.258 2.868 -0.2472 -0.9611 -0.0599 5845TIP3 H279045 2.827 5.234 2.879 -0.1635 -0.9979 -1.1411 5846TIP3 OH279046 11.259 5.309 1.580 0.1512 -0.1696 0.3295 5846TIP3 H179047 11.292 5.391 1.542 0.8040 0.0924 1.4200 5846TIP3 H279048 11.279 5.242 1.515 3.1009 -0.0768 1.0339 5847TIP3 OH279049 1.526 6.356 10.309 0.4032 0.1360 -0.4091 5847TIP3 H179050 1.559 6.300 10.239 1.8170 -1.2298 1.2523 5847TIP3 H279051 1.487 6.295 10.372 0.3685 1.1923 0.6233 5848TIP3 OH279052 4.831 5.494 10.219 -0.9748 -0.0268 0.3567 5848TIP3 H179053 4.824 5.478 10.125 0.8901 -0.2305 0.2123 5848TIP3 H279054 4.789 5.579 10.232 -1.0407 0.1169 -0.7081 5849TIP3 OH279055 0.694 11.525 10.854 -0.1159 0.0538 -0.2922 5849TIP3 H179056 0.714 11.592 10.919 1.7464 -0.2690 -0.4804 5849TIP3 H279057 0.599 11.512 10.861 -0.3290 1.8502 0.5509 5850TIP3 OH279058 7.219 0.023 0.831 -0.1793 -0.1718 0.3380 5850TIP3 H179059 7.269 0.025 0.913 -0.9470 1.3081 0.8123 5850TIP3 H279060 7.196 0.115 0.816 -0.4605 -0.4898 -1.2949 5851TIP3 OH279061 4.966 11.559 7.604 0.3480 -0.2165 -0.2324 5851TIP3 H179062 4.931 11.595 7.522 1.0533 4.4905 1.2619 5851TIP3 H279063 4.891 11.517 7.646 -1.1663 1.2892 -1.3144 5852TIP3 OH279064 9.210 9.689 0.748 0.2731 -0.0282 0.3112 5852TIP3 H179065 9.235 9.749 0.677 -2.2910 -1.0670 -1.6495 5852TIP3 H279066 9.233 9.602 0.715 -1.1510 -0.5455 0.6124 5853TIP3 OH279067 7.037 0.617 10.482 0.2044 -0.4094 0.1515 5853TIP3 H179068 6.985 0.638 10.560 0.0462 -0.2779 0.0104 5853TIP3 H279069 7.062 0.702 10.445 0.3783 -0.4716 0.1233 5854TIP3 OH279070 12.089 9.319 9.838 0.1378 -0.2478 0.1991 5854TIP3 H179071 0.008 9.309 9.876 0.1468 -0.5376 0.1007 5854TIP3 H279072 12.060 9.230 9.819 -0.4001 -0.1968 0.7254 5855TIP3 OH279073 11.278 11.967 8.211 -0.0598 -0.4592 0.2380 5855TIP3 H179074 11.272 12.051 8.256 -3.5924 -0.8093 0.6453 5855TIP3 H279075 11.252 11.902 8.276 5.0310 -2.4231 0.7623 5856TIP3 OH279076 2.200 0.572 9.917 0.1643 0.1264 -0.5532 5856TIP3 H179077 2.263 0.639 9.890 0.6572 -0.3873 -0.7113 5856TIP3 H279078 2.140 0.618 9.976 -0.2860 1.0118 -1.6561 5857TIP3 OH279079 2.199 11.445 2.287 -0.0180 -0.4460 -0.1562 5857TIP3 H179080 2.215 11.408 2.200 -0.8964 -1.7670 0.2288 5857TIP3 H279081 2.104 11.457 2.291 0.1618 1.1393 0.0340 5858TIP3 OH279082 1.271 8.046 1.670 0.2022 0.3668 0.0797 5858TIP3 H179083 1.235 8.120 1.622 0.3357 -0.2677 -1.0458 5858TIP3 H279084 1.266 8.072 1.762 0.8859 2.0415 -0.3167 5859TIP3 OH279085 0.560 2.555 8.708 0.6339 0.1888 -0.2756 5859TIP3 H179086 0.628 2.563 8.641 4.8471 0.3384 3.5338 5859TIP3 H279087 0.562 2.639 8.754 -0.7611 -0.5088 1.1558 5860TIP3 OH279088 11.608 3.828 8.577 0.3604 -0.7631 -1.1158 5860TIP3 H179089 11.517 3.849 8.599 0.6065 0.1602 -0.9554 5860TIP3 H279090 11.629 3.753 8.634 -0.5367 -1.5078 -1.7289 5861TIP3 OH279091 8.617 2.710 2.470 0.0496 0.0735 -0.2623 5861TIP3 H179092 8.610 2.617 2.451 0.3928 0.0187 -0.1333 5861TIP3 H279093 8.528 2.738 2.490 -0.0556 -0.2216 -0.3218 5862TIP3 OH279094 3.872 2.860 2.254 -0.5637 0.4741 0.7459 5862TIP3 H179095 3.861 2.811 2.336 0.1639 1.0146 1.1799 5862TIP3 H279096 3.958 2.899 2.261 0.4135 -1.1319 -1.1791 5863TIP3 OH279097 2.221 0.180 7.357 0.1078 0.0692 -0.3897 5863TIP3 H179098 2.134 0.191 7.395 -0.2585 2.7296 -1.7742 5863TIP3 H279099 2.281 0.181 7.432 -0.9677 -1.6379 0.5613 5864TIP3 OH279100 3.975 6.753 2.967 -0.2549 -0.4417 0.1479 5864TIP3 H179101 3.934 6.708 2.893 -0.4864 -1.5942 0.9446 5864TIP3 H279102 4.056 6.788 2.932 -1.0990 0.4191 -1.0411 5865TIP3 OH279103 3.010 10.824 8.002 0.3964 0.6598 0.0898 5865TIP3 H179104 2.963 10.847 7.922 0.9658 -2.5168 -1.2980 5865TIP3 H279105 2.941 10.806 8.066 -0.3860 -1.9707 -1.3324 5866TIP3 OH279106 2.775 7.569 1.548 -0.1591 -0.0319 -0.3346 5866TIP3 H179107 2.814 7.487 1.578 0.6273 -0.2741 -1.9162 5866TIP3 H279108 2.736 7.607 1.626 0.3965 -1.3939 0.6414 5867TIP3 OH279109 5.239 7.166 9.033 -0.0385 0.2463 0.3728 5867TIP3 H179110 5.182 7.191 9.106 0.5276 -1.5035 1.4790 5867TIP3 H279111 5.250 7.071 9.043 1.8443 0.3070 -0.6793 5868TIP3 OH279112 11.480 0.986 10.075 0.2717 0.3633 0.0609 5868TIP3 H179113 11.447 1.008 9.988 -1.7904 -0.9624 0.4361 5868TIP3 H279114 11.472 1.067 10.125 1.2981 1.0871 -0.9015 5869TIP3 OH279115 10.997 11.160 9.411 -0.5125 0.1010 -0.0547 5869TIP3 H179116 11.041 11.222 9.353 1.8077 -0.8357 0.6061 5869TIP3 H279117 11.049 11.161 9.491 0.5481 -3.6816 -0.4906 5870TIP3 OH279118 4.492 8.010 1.268 0.3076 0.7208 -0.1433 5870TIP3 H179119 4.532 8.084 1.312 1.5129 0.2618 -0.4116 5870TIP3 H279120 4.402 8.007 1.300 1.0428 0.5815 2.0448 5871TIP3 OH279121 2.765 10.409 2.056 0.4557 -0.2982 -0.3078 5871TIP3 H179122 2.797 10.457 1.980 1.3730 -0.9275 -0.3416 5871TIP3 H279123 2.726 10.477 2.112 -0.1069 0.1864 -1.2559 5872TIP3 OH279124 3.479 9.550 1.445 -0.1896 -1.0073 0.0865 5872TIP3 H179125 3.434 9.521 1.366 0.9484 -0.1812 -0.9059 5872TIP3 H279126 3.560 9.589 1.413 0.7657 -1.5449 1.7339 5873TIP3 OH279127 0.697 11.201 0.406 -0.2125 0.0721 0.4041 5873TIP3 H179128 0.734 11.209 0.319 -0.4669 1.0818 0.3720 5873TIP3 H279129 0.646 11.120 0.404 2.2135 -1.5694 0.5556 5874TIP3 OH279130 1.679 6.354 0.454 -0.0998 -0.3547 -0.5630 5874TIP3 H179131 1.650 6.388 0.539 1.5048 0.5247 -0.3199 5874TIP3 H279132 1.657 6.424 0.392 3.8178 1.7142 0.0340 5875TIP3 OH279133 11.560 10.939 0.315 0.0853 0.1593 0.1258 5875TIP3 H179134 11.593 10.956 0.227 -1.1357 -0.9604 -0.5740 5875TIP3 H279135 11.483 10.995 0.323 0.9865 1.3256 1.0412 5876TIP3 OH279136 7.267 10.404 3.743 -0.0231 -0.3516 0.0251 5876TIP3 H179137 7.176 10.419 3.768 -0.1538 0.9707 -1.1450 5876TIP3 H279138 7.316 10.474 3.786 0.2959 -0.4317 -0.2039 5877TIP3 OH279139 6.690 11.605 3.152 0.1139 0.0032 -0.2877 5877TIP3 H179140 6.596 11.595 3.138 -0.2798 1.0138 1.3913 5877TIP3 H279141 6.698 11.682 3.208 1.8537 -0.8947 0.7842 5878TIP3 OH279142 11.616 9.578 7.832 0.2295 0.0423 0.0409 5878TIP3 H179143 11.534 9.532 7.814 0.9280 -0.5062 -2.0348 5878TIP3 H279144 11.681 9.509 7.845 0.8714 0.4201 -1.0151 5879TIP3 OH279145 1.174 2.191 2.517 -0.2255 -0.5229 -0.1129 5879TIP3 H179146 1.116 2.208 2.591 -0.8366 -0.5024 -0.5839 5879TIP3 H279147 1.257 2.164 2.557 -0.2740 0.3078 0.5910 5880TIP3 OH279148 4.919 4.200 2.898 -0.2952 -0.5301 0.3953 5880TIP3 H179149 4.858 4.173 2.829 0.8049 0.0211 -0.8342 5880TIP3 H279150 4.913 4.296 2.898 0.2876 -0.4907 0.5324 5881TIP3 OH279151 5.046 10.258 2.451 0.2822 0.0207 0.2039 5881TIP3 H179152 5.119 10.259 2.513 0.2617 -2.4762 0.3658 5881TIP3 H279153 5.069 10.189 2.389 -2.8100 -2.3856 1.4854 5882TIP3 OH279154 9.075 5.098 1.941 0.1960 0.1140 0.6570 5882TIP3 H179155 9.104 5.052 1.862 1.6335 2.9366 -0.6024 5882TIP3 H279156 9.150 5.091 2.001 0.9644 1.7735 -0.0421 5883TIP3 OH279157 2.637 2.651 9.879 0.4346 -0.0091 0.4393 5883TIP3 H179158 2.673 2.707 9.810 -0.1265 -2.4551 -1.9819 5883TIP3 H279159 2.543 2.667 9.877 0.4650 0.3073 1.0745 5884TIP3 OH279160 0.009 10.774 8.127 0.1788 -0.2784 -0.8040 5884TIP3 H179161 12.167 10.680 8.143 2.1597 -0.9524 -2.9110 5884TIP3 H279162 0.102 10.791 8.141 0.0315 1.1755 -1.4031 5885TIP3 OH279163 11.689 10.162 0.154 0.2232 -0.2565 -0.2373 5885TIP3 H179164 11.767 10.217 0.153 1.3000 -1.6646 1.4510 5885TIP3 H279165 11.716 10.081 0.111 -0.3485 -0.7152 0.2576 5886TIP3 OH279166 4.446 11.538 9.980 0.1854 0.1001 0.5563 5886TIP3 H179167 4.469 11.445 9.980 -2.4265 -0.6284 1.0332 5886TIP3 H279168 4.465 11.567 9.890 2.0305 -0.5670 0.6872 5887TIP3 OH279169 4.955 0.701 10.354 0.5975 0.0823 0.1049 5887TIP3 H179170 4.871 0.673 10.392 0.7791 0.5335 0.8664 5887TIP3 H279171 5.009 0.622 10.356 0.0884 -0.2966 -0.7011 5888TIP3 OH279172 11.306 1.286 2.727 -0.6722 -0.0111 -0.0267 5888TIP3 H179173 11.336 1.200 2.757 1.2460 0.2930 -0.8978 5888TIP3 H279174 11.339 1.292 2.637 -2.1412 1.0080 -0.5202 5889TIP3 OH279175 5.624 11.339 3.663 0.1757 0.4506 -0.5171 5889TIP3 H179176 5.681 11.333 3.740 0.7808 -0.0751 -1.0050 5889TIP3 H279177 5.540 11.303 3.693 0.6297 -0.4676 -0.3199 5890TIP3 OH279178 10.044 0.714 9.401 0.6938 -0.1193 -0.3773 5890TIP3 H179179 10.091 0.722 9.483 -0.0119 1.7438 -0.1069 5890TIP3 H279180 10.087 0.776 9.342 0.1266 -0.1884 -0.8807 5891TIP3 OH279181 9.604 9.575 9.505 0.6858 -0.4029 0.5462 5891TIP3 H179182 9.561 9.637 9.564 1.3377 1.1411 -0.5344 5891TIP3 H279183 9.627 9.501 9.561 -1.4856 -0.3832 1.5631 5892TIP3 OH279184 7.773 4.422 3.338 0.3456 -0.5507 0.2691 5892TIP3 H179185 7.860 4.441 3.304 -0.7555 -0.7823 -3.0148 5892TIP3 H279186 7.714 4.442 3.266 -2.2433 -1.6543 1.9286 5893TIP3 OH279187 6.202 0.647 10.520 0.2638 0.1653 -0.3081 5893TIP3 H179188 6.239 0.718 10.468 0.7348 2.1445 2.5552 5893TIP3 H279189 6.272 0.619 10.578 -0.8544 -0.4462 0.8117 5894TIP3 OH279190 5.017 7.572 1.409 -0.0276 -0.3484 0.2233 5894TIP3 H179191 5.051 7.620 1.485 -0.1732 0.3853 -0.1560 5894TIP3 H279192 5.057 7.486 1.414 -0.0253 -0.3016 1.1243 5895TIP3 OH279193 3.091 10.370 3.084 -0.3949 0.2978 0.3383 5895TIP3 H179194 3.102 10.375 3.179 -2.1468 0.6667 0.5509 5895TIP3 H279195 3.009 10.321 3.072 0.6371 -1.1844 -1.0398 5896TIP3 OH279196 4.050 7.819 0.639 -0.5867 0.3019 -0.3716 5896TIP3 H179197 4.026 7.762 0.566 -0.4657 0.9797 -0.9524 5896TIP3 H279198 4.041 7.764 0.717 0.5755 -0.8232 -1.0094 5897TIP3 OH279199 0.431 5.352 10.769 0.0684 -0.9995 -0.6872 5897TIP3 H179200 0.514 5.355 10.816 0.4851 -0.0305 -1.4343 5897TIP3 H279201 0.392 5.268 10.794 0.2595 -0.5330 1.3632 5898TIP3 OH279202 5.117 8.584 9.889 -0.0406 0.2273 -0.0304 5898TIP3 H179203 5.081 8.670 9.868 0.5022 1.3451 3.0238 5898TIP3 H279204 5.087 8.566 9.978 0.7903 -2.2498 -0.1650 5899TIP3 OH279205 6.164 0.238 8.999 -0.8156 -0.4398 -0.4133 5899TIP3 H179206 6.152 0.292 9.077 0.1498 0.2057 -0.6944 5899TIP3 H279207 6.135 0.150 9.025 0.9572 -0.6215 1.2043 5900TIP3 OH279208 3.494 11.478 9.436 0.3328 -0.2752 0.0743 5900TIP3 H179209 3.529 11.564 9.459 -0.4804 0.6315 -1.8410 5900TIP3 H279210 3.407 11.496 9.399 0.2430 -1.8796 -0.6036 5901TIP3 OH279211 6.955 0.344 3.111 -0.3118 0.8495 0.3773 5901TIP3 H179212 7.044 0.377 3.101 0.5892 -1.6760 -0.9561 5901TIP3 H279213 6.899 0.412 3.073 1.2135 1.6718 -0.5049 5902TIP3 OH279214 4.739 8.354 7.033 -0.9335 0.1740 -0.2240 5902TIP3 H179215 4.687 8.414 6.980 -1.9237 0.4189 0.9842 5902TIP3 H279216 4.753 8.400 7.116 -1.8193 -1.2622 0.7781 5903TIP3 OH279217 11.843 11.763 0.829 -0.3759 0.0616 -0.2171 5903TIP3 H179218 11.767 11.808 0.865 -0.5758 -0.6035 0.2137 5903TIP3 H279219 11.877 11.823 0.762 -0.2250 1.1566 0.7989 5904TIP3 OH279220 9.432 9.983 2.834 -0.4272 0.4216 0.3556 5904TIP3 H179221 9.388 9.950 2.756 2.6478 -2.2898 -0.5124 5904TIP3 H279222 9.401 9.926 2.905 -1.4278 1.3216 0.6659 5905TIP3 OH279223 1.742 2.233 9.796 1.0299 0.1174 0.2303 5905TIP3 H179224 1.702 2.307 9.843 -1.7023 0.4392 -2.2862 5905TIP3 H279225 1.741 2.260 9.704 3.0049 -1.8062 -0.4220 5906TIP3 OH279226 6.312 1.565 0.507 0.8996 -0.8943 0.3416 5906TIP3 H179227 6.332 1.557 0.414 0.8668 0.9477 0.1418 5906TIP3 H279228 6.392 1.597 0.547 0.3744 0.0770 0.6392 5907TIP3 OH279229 2.517 0.917 4.048 -0.1932 -0.0891 -0.1325 5907TIP3 H179230 2.588 0.864 4.013 -0.5159 0.2810 -1.3762 5907TIP3 H279231 2.557 1.000 4.071 0.1964 -0.6367 1.2660 5908TIP3 OH279232 1.994 4.926 8.453 -0.0475 -0.1858 -0.0134 5908TIP3 H179233 1.990 4.847 8.506 -0.5690 -0.4301 -0.3969 5908TIP3 H279234 1.909 4.968 8.466 -0.1376 -0.1904 -0.5552 5909TIP3 OH279235 0.008 2.195 9.712 -0.1123 0.2272 -0.0052 5909TIP3 H179236 0.088 2.142 9.721 0.0551 0.2740 -1.0495 5909TIP3 H279237 12.167 2.240 9.796 1.4872 0.9260 -0.1666 5910TIP3 OH279238 2.587 4.075 8.282 0.4653 0.8607 0.1258 5910TIP3 H179239 2.568 4.168 8.269 0.7100 0.9362 0.2984 5910TIP3 H279240 2.614 4.044 8.195 0.7419 1.0376 0.1484 5911TIP3 OH279241 8.124 9.817 9.267 -0.7939 -0.8222 0.1772 5911TIP3 H179242 8.153 9.728 9.247 -1.3014 -0.7787 -0.7858 5911TIP3 H279243 8.141 9.867 9.188 -2.1980 -0.4799 0.0618 5912TIP3 OH279244 5.148 8.030 3.285 -0.3701 -0.1819 0.2328 5912TIP3 H179245 5.209 8.102 3.269 -1.6759 0.5200 -2.0957 5912TIP3 H279246 5.150 7.979 3.204 -2.8012 -0.1281 0.0787 5913TIP3 OH279247 2.738 5.470 3.364 -0.0758 0.9115 0.8913 5913TIP3 H179248 2.645 5.464 3.388 -0.5121 1.2799 -0.6241 5913TIP3 H279249 2.770 5.380 3.372 -1.1763 0.3172 -0.8162 5914TIP3 OH279250 11.003 7.542 10.118 -0.0080 0.4480 -0.1520 5914TIP3 H179251 10.921 7.584 10.093 0.3717 -0.2987 -2.9722 5914TIP3 H279252 10.987 7.449 10.104 1.4610 0.3386 -1.2376 5915TIP3 OH279253 7.660 6.111 10.655 0.2469 -0.1231 0.0667 5915TIP3 H179254 7.747 6.149 10.644 0.4818 -1.0474 -1.7600 5915TIP3 H279255 7.601 6.179 10.622 0.3561 0.1018 0.3287 5916TIP3 OH279256 6.966 1.603 2.871 -0.5278 -0.3521 -0.6417 5916TIP3 H179257 6.958 1.566 2.959 -0.2586 -0.0774 -0.5016 5916TIP3 H279258 6.880 1.590 2.832 -0.5807 -0.6835 -0.4195 5917TIP3 OH279259 6.459 1.313 10.952 -0.0314 -0.2572 -0.6112 5917TIP3 H179260 6.447 1.279 11.040 1.5156 1.3813 0.3222 5917TIP3 H279261 6.388 1.276 10.901 0.3279 -3.0668 0.7610 5918TIP3 OH279262 7.214 10.059 9.960 -0.2910 -0.7766 -0.2314 5918TIP3 H179263 7.298 10.071 10.004 -0.1373 -0.4071 -0.6106 5918TIP3 H279264 7.210 9.966 9.939 1.0886 -0.4384 -2.2727 5919TIP3 OH279265 10.667 5.094 7.293 -0.1193 -0.5596 0.1229 5919TIP3 H179266 10.760 5.099 7.313 -0.3437 0.1856 1.1091 5919TIP3 H279267 10.636 5.184 7.303 -0.5525 -0.3588 -2.3786 5920TIP3 OH279268 2.332 9.736 7.023 0.4110 0.1922 0.1580 5920TIP3 H179269 2.280 9.656 7.033 0.0288 0.4365 0.1769 5920TIP3 H279270 2.404 9.726 7.085 -0.7129 0.7153 1.6218 5921TIP3 OH279271 11.137 9.058 0.644 0.1658 0.2200 0.4740 5921TIP3 H179272 11.118 8.975 0.600 -0.2073 0.0729 0.8914 5921TIP3 H279273 11.094 9.124 0.591 -0.2338 0.0505 0.5752 5922TIP3 OH279274 4.129 1.540 1.855 0.1410 -0.0798 1.4193 5922TIP3 H179275 4.080 1.602 1.800 0.2931 -1.3823 -0.2566 5922TIP3 H279276 4.110 1.568 1.945 -2.6119 0.2890 0.8171 5923TIP3 OH279277 4.344 4.558 3.782 -0.0628 -0.1811 0.1186 5923TIP3 H179278 4.319 4.544 3.873 -0.8688 -0.0202 -0.0639 5923TIP3 H279279 4.438 4.542 3.780 -0.0304 -0.1657 0.9815 5924TIP3 OH279280 1.492 0.046 0.031 -0.5924 0.1736 -0.6940 5924TIP3 H179281 1.533 0.106 11.036 1.0827 -0.5469 -0.3253 5924TIP3 H279282 1.405 0.028 11.061 0.0886 0.3316 -2.4356 5925TIP3 OH279283 4.956 8.099 9.262 -0.5834 -0.1357 0.1082 5925TIP3 H179284 4.972 8.080 9.354 -0.7005 0.0499 0.1656 5925TIP3 H279285 4.875 8.150 9.261 -1.6599 -1.7493 -0.2316 5926TIP3 OH279286 7.561 10.121 2.705 0.0057 -0.4399 0.3411 5926TIP3 H179287 7.593 10.109 2.615 -1.3313 1.7073 -0.5016 5926TIP3 H279288 7.635 10.161 2.751 -0.0179 0.5240 -0.4296 5927TIP3 OH279289 2.779 3.194 2.595 -0.4854 -0.0641 0.1281 5927TIP3 H179290 2.817 3.143 2.523 1.8025 1.9318 -0.2399 5927TIP3 H279291 2.733 3.265 2.551 -2.7875 -1.1690 0.6395 5928TIP3 OH279292 2.345 1.002 1.779 0.1354 0.1524 0.4553 5928TIP3 H179293 2.341 0.949 1.700 -0.9211 -1.2466 1.3950 5928TIP3 H279294 2.385 0.946 1.845 0.8062 1.2163 0.9896 5929TIP3 OH279295 10.333 8.198 0.423 -0.5848 -0.2065 0.2142 5929TIP3 H179296 10.292 8.245 0.351 -2.2540 -0.2244 1.1064 5929TIP3 H279297 10.279 8.120 0.435 -1.0764 0.3943 2.2569 5930TIP3 OH279298 4.527 6.557 9.441 0.0281 -0.3725 -0.1575 5930TIP3 H179299 4.550 6.468 9.466 1.3519 0.0566 0.2579 5930TIP3 H279300 4.504 6.600 9.524 -0.4234 -0.2757 -0.3296 5931TIP3 OH279301 0.884 4.732 3.592 -0.3610 0.4704 0.0092 5931TIP3 H179302 0.910 4.824 3.589 -0.9233 0.6159 -0.6119 5931TIP3 H279303 0.964 4.684 3.568 -0.1595 0.8050 -0.0008 5932TIP3 OH279304 4.740 8.730 1.409 0.2415 0.2736 -0.0788 5932TIP3 H179305 4.772 8.811 1.369 -1.2972 -0.1549 -2.3934 5932TIP3 H279306 4.681 8.759 1.479 0.1666 1.1374 -0.4886 5933TIP3 OH279307 6.687 5.663 10.112 -0.2006 0.0087 -0.4215 5933TIP3 H179308 6.657 5.613 10.188 -0.7343 0.4381 -0.3469 5933TIP3 H279309 6.762 5.612 10.078 -0.6708 -0.7905 -0.2919 5934TIP3 OH279310 1.930 7.020 7.614 -0.4848 0.7642 0.1092 5934TIP3 H179311 1.915 6.929 7.590 -0.6367 0.8113 0.0211 5934TIP3 H279312 2.002 7.048 7.559 -0.4630 0.7088 0.1096 5935TIP3 OH279313 0.732 6.550 10.512 -0.4427 0.0282 0.3209 5935TIP3 H179314 0.688 6.634 10.527 -1.3921 0.2667 -2.9962 5935TIP3 H279315 0.806 6.571 10.455 0.9297 -1.0987 1.6096 5936TIP3 OH279316 0.448 9.266 8.617 -0.3221 0.1429 0.2676 5936TIP3 H179317 0.372 9.318 8.643 -1.4144 -0.1679 -2.0584 5936TIP3 H279318 0.443 9.188 8.672 -0.8387 0.7729 1.1477 5937TIP3 OH279319 11.422 9.187 2.163 -0.4699 -0.3649 0.0647 5937TIP3 H179320 11.354 9.230 2.214 0.0532 -0.3781 0.7801 5937TIP3 H279321 11.393 9.096 2.157 -2.3298 0.2862 -2.6932 5938TIP3 OH279322 0.092 6.127 6.634 0.4606 -0.0909 0.2579 5938TIP3 H179323 0.113 6.094 6.547 0.6828 -0.7739 0.5607 5938TIP3 H279324 0.005 6.092 6.653 -0.5258 1.7914 -0.5283 5939TIP3 OH279325 1.638 2.881 0.597 0.3164 -0.1352 -0.5565 5939TIP3 H179326 1.685 2.891 0.680 0.7432 0.4907 -0.8702 5939TIP3 H279327 1.625 2.970 0.565 1.2315 -0.3937 -1.7459 5940TIP3 OH279328 4.637 4.648 8.653 1.0892 -0.1123 -0.3027 5940TIP3 H179329 4.542 4.652 8.637 0.8249 0.8524 1.2790 5940TIP3 H279330 4.650 4.569 8.705 1.0015 0.2760 0.3178 5941TIP3 OH279331 11.082 0.357 10.658 0.2562 0.5365 -0.3882 5941TIP3 H179332 11.053 0.354 10.567 0.2878 -0.0614 -0.3830 5941TIP3 H279333 11.049 0.440 10.691 1.8813 1.6704 -1.4883 5942TIP3 OH279334 4.145 7.100 0.359 -0.3045 -0.4401 -0.3396 5942TIP3 H179335 4.062 7.126 0.319 0.3964 0.8680 -1.0179 5942TIP3 H279336 4.203 7.083 0.285 0.2951 -0.4203 0.1179 5943TIP3 OH279337 12.015 11.800 10.132 0.5065 -0.2981 -0.4112 5943TIP3 H179338 12.029 11.828 10.222 2.8633 0.7118 -1.0178 5943TIP3 H279339 11.979 11.712 10.139 -0.0449 0.0474 1.4913 5944TIP3 OH279340 0.798 4.442 3.395 0.5627 -0.4709 -0.2992 5944TIP3 H179341 0.787 4.361 3.445 -1.1186 1.5546 3.0462 5944TIP3 H279342 0.892 4.458 3.396 0.9118 -2.2495 -0.9165 5945TIP3 OH279343 11.148 2.747 9.848 0.3513 -0.1575 0.1871 5945TIP3 H179344 11.152 2.842 9.840 -0.4887 -0.1480 -0.2520 5945TIP3 H279345 11.228 2.723 9.895 1.3997 0.6024 -1.1525 5946TIP3 OH279346 8.564 0.573 10.636 -0.5424 0.0110 -0.2328 5946TIP3 H179347 8.613 0.503 10.678 -1.4502 0.4650 1.6993 5946TIP3 H279348 8.583 0.563 10.542 3.0765 0.1203 0.3700 5947TIP3 OH279349 0.531 7.414 1.580 -0.1457 -0.3323 -0.4372 5947TIP3 H179350 0.518 7.325 1.547 0.3872 -1.1146 1.3635 5947TIP3 H279351 0.450 7.435 1.627 0.4960 -0.6715 0.8536 5948TIP3 OH279352 5.436 9.063 2.147 0.6379 -0.2988 0.7511 5948TIP3 H179353 5.411 8.988 2.199 0.5528 -1.4732 -0.9039 5948TIP3 H279354 5.531 9.064 2.150 0.6352 -0.4000 0.8601 5949TIP3 OH279355 9.959 11.349 9.370 0.4995 -0.2238 -0.3790 5949TIP3 H179356 10.023 11.379 9.305 -0.6705 -1.6296 -2.2645 5949TIP3 H279357 9.894 11.300 9.320 -1.1474 -0.3307 1.7077 5950TIP3 OH279358 0.945 7.026 10.155 -0.0405 0.1434 0.2064 5950TIP3 H179359 1.015 7.054 10.095 0.2717 0.3012 0.6419 5950TIP3 H279360 0.869 7.078 10.128 -0.1055 -0.3200 -0.5319 5951TIP3 OH279361 11.556 3.752 1.147 -0.0876 0.5030 0.5727 5951TIP3 H179362 11.514 3.834 1.121 0.7070 0.7536 0.0078 5951TIP3 H279363 11.581 3.766 1.238 0.7735 1.2233 0.2457 5952TIP3 OH279364 4.827 8.699 9.572 0.1495 0.2386 0.1672 5952TIP3 H179365 4.826 8.614 9.528 -2.1316 -0.1854 0.9160 5952TIP3 H279366 4.873 8.682 9.654 0.3531 -0.0996 -0.0137 5953TIP3 OH279367 8.912 10.321 10.902 0.0347 0.1075 -0.3727 5953TIP3 H179368 8.944 10.404 10.937 -0.7992 0.7823 -1.1595 5953TIP3 H279369 8.956 10.312 10.818 1.0445 -0.8627 0.2373 5954TIP3 OH279370 11.112 8.263 8.625 -0.5746 -0.1883 0.1960 5954TIP3 H179371 11.190 8.255 8.680 -1.0255 2.0928 1.2931 5954TIP3 H279372 11.048 8.306 8.681 -1.6956 0.5541 -1.5684 5955TIP3 OH279373 9.393 5.365 2.955 0.8165 -0.5144 0.3490 5955TIP3 H179374 9.340 5.294 2.991 0.6858 0.1578 1.5071 5955TIP3 H279375 9.399 5.345 2.861 -0.1257 -1.4675 0.4775 5956TIP3 OH279376 6.274 9.349 1.758 0.0266 0.2245 0.6555 5956TIP3 H179377 6.299 9.334 1.667 -0.1708 1.2127 0.4283 5956TIP3 H279378 6.304 9.438 1.777 0.2486 -0.0470 1.6215 5957TIP3 OH279379 9.649 11.757 1.483 0.4845 0.1032 0.4190 5957TIP3 H179380 9.668 11.771 1.390 -0.6970 -0.8373 0.0199 5957TIP3 H279381 9.645 11.662 1.493 -2.9124 0.1500 0.6299 5958TIP3 OH279382 2.740 5.229 10.597 -0.0556 -0.5803 -0.6611 5958TIP3 H179383 2.775 5.309 10.556 -1.7623 0.5892 0.0140 5958TIP3 H279384 2.661 5.210 10.547 -0.2268 -1.2389 -0.1492 5959TIP3 OH279385 3.904 11.921 7.658 -0.2159 0.2040 0.0038 5959TIP3 H179386 3.847 11.910 7.582 0.5342 -0.1335 -0.5240 5959TIP3 H279387 3.921 11.832 7.689 -0.7383 0.3489 0.7521 5960TIP3 OH279388 0.872 5.050 2.841 0.0269 0.0544 0.5483 5960TIP3 H179389 0.931 4.975 2.846 0.6522 0.4562 -0.5353 5960TIP3 H279390 0.912 5.117 2.895 -0.9823 -0.6444 2.2548 5961TIP3 OH279391 1.613 2.996 2.618 -0.2593 -0.1261 -0.4677 5961TIP3 H179392 1.629 3.079 2.572 0.9971 -1.1007 -1.8619 5961TIP3 H279393 1.697 2.974 2.658 -0.8490 -0.2585 0.7528 5962TIP3 OH279394 3.565 6.302 10.642 -0.4642 -0.1402 -0.2004 5962TIP3 H179395 3.541 6.215 10.673 -0.2822 0.4970 1.8525 5962TIP3 H279396 3.494 6.326 10.582 -0.7603 -1.4959 -0.4247 5963TIP3 OH279397 5.088 1.600 3.109 0.5608 0.1956 0.0370 5963TIP3 H179398 5.039 1.594 3.027 1.1137 -0.9128 -0.2271 5963TIP3 H279399 5.161 1.539 3.098 0.4648 -0.2093 1.4757 5964TIP3 OH279400 0.086 11.073 9.164 -0.9062 -0.1144 -0.4071 5964TIP3 H179401 0.095 11.034 9.252 -1.5540 -1.5999 -0.9545 5964TIP3 H279402 0.016 11.022 9.123 -0.6744 0.6182 -1.7679 5965TIP3 OH279403 2.334 2.584 10.762 0.1515 0.0108 0.0311 5965TIP3 H179404 2.312 2.492 10.748 -1.3505 0.3061 0.2673 5965TIP3 H279405 2.277 2.612 10.834 2.0012 0.6166 1.3277 5966TIP3 OH279406 7.014 9.661 1.543 -0.0625 -0.2563 -0.7226 5966TIP3 H179407 6.925 9.633 1.519 0.6092 -1.1284 -2.3660 5966TIP3 H279408 7.070 9.618 1.478 1.4646 1.1639 -0.3919 5967TIP3 OH279409 2.772 1.996 0.169 0.6675 0.1512 0.2596 5967TIP3 H179410 2.748 1.991 0.261 0.2629 -0.7649 0.1170 5967TIP3 H279411 2.739 1.915 0.131 -1.5008 1.5880 -1.2379 5968TIP3 OH279412 7.777 0.282 1.360 0.4494 0.0481 0.1558 5968TIP3 H179413 7.716 0.345 1.399 0.8782 -0.0676 1.0211 5968TIP3 H279414 7.852 0.281 1.419 1.3171 0.2124 -0.9129 5969TIP3 OH279415 0.435 0.161 0.336 -0.1100 -0.4418 0.2570 5969TIP3 H179416 0.516 0.183 0.380 0.2938 -0.0132 -0.6814 5969TIP3 H279417 0.406 0.080 0.378 1.5267 -1.3635 -0.3140 5970TIP3 OH279418 0.693 9.817 0.666 -0.7427 0.1241 -0.3424 5970TIP3 H179419 0.675 9.896 0.718 -2.1629 -1.1657 1.2573 5970TIP3 H279420 0.658 9.837 0.579 -3.2931 0.4623 0.6646 5971TIP3 OH279421 5.325 9.307 1.472 1.0272 -0.1031 0.0841 5971TIP3 H179422 5.250 9.248 1.475 1.4830 -0.6633 1.0033 5971TIP3 H279423 5.315 9.354 1.389 0.1235 -0.7654 -0.2042 5972TIP3 OH279424 10.002 9.291 7.601 -0.0680 0.2835 0.1439 5972TIP3 H179425 9.946 9.213 7.612 0.9430 -0.4884 -0.0620 5972TIP3 H279426 9.940 9.364 7.597 -0.9828 -0.3287 1.8110 5973TIP3 OH279427 7.205 2.214 1.598 -0.2755 0.0501 -0.4975 5973TIP3 H179428 7.246 2.300 1.587 0.3790 -0.2169 -0.2239 5973TIP3 H279429 7.130 2.230 1.656 1.5352 -0.0056 2.0237 5974TIP3 OH279430 12.066 11.562 8.544 0.3903 -0.6194 -0.2193 5974TIP3 H179431 12.110 11.620 8.605 -0.8624 0.1668 -0.0284 5974TIP3 H279432 12.019 11.621 8.485 -0.0444 -1.4196 -0.6853 5975TIP3 OH279433 8.355 9.244 1.702 0.2081 0.0336 0.0185 5975TIP3 H179434 8.345 9.320 1.760 0.0577 0.6163 -0.7536 5975TIP3 H279435 8.419 9.273 1.636 0.1302 -0.5044 -0.2944 5976TIP3 OH279436 10.894 0.390 1.967 0.1871 -0.4943 -0.4313 5976TIP3 H179437 10.924 0.301 1.986 1.4117 0.1996 1.1575 5976TIP3 H279438 10.969 0.446 1.985 -0.7502 0.9371 -0.7314 5977TIP3 OH279439 6.842 6.045 2.844 -0.7968 -0.0441 0.6602 5977TIP3 H179440 6.848 5.994 2.924 0.6705 -0.3839 0.3664 5977TIP3 H279441 6.919 6.102 2.846 0.0859 -1.0735 -1.1611 5978TIP3 OH279442 2.308 2.916 3.102 -0.6718 0.7516 -0.2108 5978TIP3 H179443 2.300 3.010 3.118 -3.0319 0.7625 -1.1196 5978TIP3 H279444 2.353 2.882 3.180 -0.9913 2.4395 0.7614 5979TIP3 OH279445 1.382 4.386 0.799 -0.1055 -0.0894 -0.5012 5979TIP3 H179446 1.445 4.318 0.826 -0.8682 -0.7480 -0.3602 5979TIP3 H279447 1.422 4.468 0.828 0.4986 -0.5371 -0.0448 5980TIP3 OH279448 4.087 6.692 9.763 -0.1511 -0.1510 0.0445 5980TIP3 H179449 4.043 6.763 9.717 -0.0433 0.9644 1.5704 5980TIP3 H279450 4.089 6.620 9.700 0.5106 1.4492 -1.8626 5981TIP3 OH279451 8.673 10.494 8.104 -0.1548 -0.5257 0.2354 5981TIP3 H179452 8.758 10.527 8.134 -0.1588 -0.4532 0.1659 5981TIP3 H279453 8.614 10.569 8.109 0.0938 -0.2235 -0.9754 5982TIP3 OH279454 7.917 5.688 2.388 -0.0934 -1.0831 0.7073 5982TIP3 H179455 7.969 5.763 2.357 -1.8880 -0.2576 -0.4779 5982TIP3 H279456 7.843 5.727 2.434 -0.8569 -2.1441 0.4153 5983TIP3 OH279457 10.728 6.064 9.807 -0.0635 -0.2184 -0.0224 5983TIP3 H179458 10.715 6.152 9.842 -0.2862 -0.2595 0.0005 5983TIP3 H279459 10.816 6.039 9.836 0.5565 0.5257 -1.1508 5984TIP3 OH279460 2.922 6.506 10.681 -0.2682 0.5022 0.0171 5984TIP3 H179461 2.919 6.421 10.725 -0.0866 0.2219 -0.5050 5984TIP3 H279462 2.831 6.533 10.672 -0.3739 -0.0089 -0.5191 5985TIP3 OH279463 11.902 4.835 7.444 0.3613 -0.7893 -0.4265 5985TIP3 H179464 11.919 4.818 7.351 0.7274 1.5152 -0.8480 5985TIP3 H279465 11.986 4.819 7.486 0.3527 -1.2590 -0.5802 5986TIP3 OH279466 1.705 10.180 10.501 0.4835 0.0303 0.0409 5986TIP3 H179467 1.694 10.160 10.408 -3.2685 0.9248 0.1054 5986TIP3 H279468 1.736 10.099 10.540 -2.5069 -2.0096 -1.4202 5987TIP3 OH279469 2.717 9.534 10.727 0.1741 -0.2244 0.1430 5987TIP3 H179470 2.634 9.507 10.687 -0.6296 0.3205 1.3835 5987TIP3 H279471 2.694 9.554 10.817 1.5986 0.3250 0.4014 5988TIP3 OH279472 5.999 0.575 9.456 -0.3925 0.2456 -0.0406 5988TIP3 H179473 5.998 0.509 9.525 0.3830 0.6218 0.3430 5988TIP3 H279474 5.977 0.527 9.376 0.5741 -0.5620 0.1607 5989TIP3 OH279475 1.641 0.737 10.897 0.2077 -0.1864 0.2491 5989TIP3 H179476 1.661 0.768 10.985 -3.4017 -0.1636 1.2259 5989TIP3 H279477 1.679 0.649 10.894 -0.0662 -0.4125 2.0718 5990TIP3 OH279478 8.187 8.535 9.656 0.3105 0.3788 -0.3471 5990TIP3 H179479 8.140 8.524 9.739 0.2925 -0.2243 -0.4343 5990TIP3 H279480 8.147 8.471 9.597 1.4092 -0.3387 -0.3482 5991TIP3 OH279481 11.442 5.273 2.192 -0.5251 0.0994 -0.7239 5991TIP3 H179482 11.401 5.321 2.119 -2.4676 0.6304 0.6271 5991TIP3 H279483 11.416 5.182 2.178 2.2526 -0.5340 -2.6799 5992TIP3 OH279484 7.223 9.435 10.682 -0.5365 0.0541 0.7256 5992TIP3 H179485 7.197 9.382 10.606 1.6321 0.2114 -0.1939 5992TIP3 H279486 7.194 9.523 10.661 2.7565 0.7726 -1.5223 5993TIP3 OH279487 3.339 0.050 0.937 -0.3464 -0.3165 0.1654 5993TIP3 H179488 3.326 12.159 1.012 -1.1533 -1.9691 -1.1961 5993TIP3 H279489 3.320 12.163 0.860 -0.0236 1.4454 -1.2332 5994TIP3 OH279490 0.770 3.339 8.294 0.5649 -0.2716 0.1140 5994TIP3 H179491 0.814 3.419 8.323 -4.3666 2.1168 2.0684 5994TIP3 H279492 0.780 3.278 8.366 -0.2130 0.6739 1.0525 5995TIP3 OH279493 4.641 6.018 2.165 -0.6810 0.4517 0.1974 5995TIP3 H179494 4.550 6.040 2.147 -0.7583 -0.6711 -0.8587 5995TIP3 H279495 4.687 6.034 2.082 0.4050 2.4902 1.1189 5996TIP3 OH279496 7.887 1.529 4.305 -0.4369 -0.5706 0.0259 5996TIP3 H179497 7.981 1.520 4.322 -0.1161 -1.8542 -2.0906 5996TIP3 H279498 7.874 1.623 4.293 0.8090 -0.4645 -0.6764 5997TIP3 OH279499 1.454 5.977 2.027 0.3900 0.2967 0.3459 5997TIP3 H179500 1.374 6.029 2.017 0.4569 0.1647 -1.2498 5997TIP3 H279501 1.499 6.015 2.102 -1.3106 0.1619 1.4797 5998TIP3 OH279502 10.440 9.017 8.040 0.4417 0.6627 -0.3168 5998TIP3 H179503 10.432 9.087 8.105 1.3988 -1.1347 1.8537 5998TIP3 H279504 10.526 9.032 8.000 0.3848 1.0529 -0.3008 5999TIP3 OH279505 9.273 4.371 0.030 -0.2077 -0.4279 -0.7701 5999TIP3 H179506 9.340 4.390 11.031 -0.0045 -0.5848 -0.6127 5999TIP3 H279507 9.193 4.409 11.063 -0.2799 -1.2023 -1.4844 6000TIP3 OH279508 2.650 4.683 8.220 -0.0378 0.1275 -0.0069 6000TIP3 H179509 2.610 4.759 8.260 -1.0517 -1.0852 1.3890 6000TIP3 H279510 2.729 4.666 8.271 -0.5427 -0.5422 0.5751 6001TIP3 OH279511 6.353 7.482 1.988 -0.0428 0.0970 -0.4479 6001TIP3 H179512 6.333 7.398 2.029 1.7388 -0.8748 -1.4273 6001TIP3 H279513 6.439 7.505 2.022 0.8249 -0.0121 -2.4533 6002TIP3 OH279514 1.629 10.192 0.145 -0.3770 -0.4953 0.1537 6002TIP3 H179515 1.599 10.251 0.076 -1.0776 -0.6119 0.3583 6002TIP3 H279516 1.708 10.152 0.109 -0.0497 0.3501 -0.1012 6003TIP3 OH279517 6.876 1.038 1.402 -0.2318 0.4579 0.0813 6003TIP3 H179518 6.895 0.951 1.437 0.6805 0.6349 0.0317 6003TIP3 H279519 6.875 1.095 1.479 -0.7832 0.4170 0.1086 6004TIP3 OH279520 12.064 11.648 1.839 0.5335 0.2037 -0.4361 6004TIP3 H179521 11.983 11.692 1.867 0.2427 0.4205 -1.5814 6004TIP3 H279522 12.070 11.666 1.745 2.8162 1.6572 -0.0876 6005TIP3 OH279523 5.693 10.344 9.040 0.3202 0.3453 0.5570 6005TIP3 H179524 5.627 10.369 8.975 1.6193 3.1311 0.1902 6005TIP3 H279525 5.651 10.274 9.091 -1.5850 -0.3679 -1.7947 6006TIP3 OH279526 11.139 12.162 10.732 0.2798 -0.9034 -0.0556 6006TIP3 H179527 11.070 0.047 10.772 0.9828 -1.5006 2.1115 6006TIP3 H279528 11.092 12.094 10.683 -0.6171 0.7684 -1.6129 6007TIP3 OH279529 3.379 8.392 7.201 -0.4044 0.0430 -0.5923 6007TIP3 H179530 3.298 8.440 7.184 -1.1101 -1.0409 -0.4050 6007TIP3 H279531 3.405 8.358 7.115 0.3741 1.1500 -0.8156 6008TIP3 OH279532 7.537 2.798 10.017 0.6110 -0.4099 -0.1506 6008TIP3 H179533 7.623 2.782 9.978 1.3716 -0.2128 1.3713 6008TIP3 H279534 7.474 2.768 9.951 1.7606 1.2884 -2.1607 6009TIP3 OH279535 7.840 11.266 9.089 -0.6647 -0.0592 -0.2572 6009TIP3 H179536 7.925 11.223 9.095 0.1918 1.7305 1.4210 6009TIP3 H279537 7.817 11.261 8.996 2.3570 1.3717 -1.2049 6010TIP3 OH279538 11.125 1.502 1.147 -0.5887 0.3416 -0.3320 6010TIP3 H179539 11.170 1.586 1.143 -0.2354 0.1542 -0.3533 6010TIP3 H279540 11.145 1.459 1.063 -1.9587 0.8282 -0.9505 6011TIP3 OH279541 11.531 4.065 0.816 -0.5954 -0.3697 -0.2689 6011TIP3 H179542 11.451 4.113 0.836 -1.2372 -0.7091 -1.8692 6011TIP3 H279543 11.602 4.128 0.832 -1.0467 -0.3246 2.0136 6012TIP3 OH279544 0.925 2.170 1.731 0.0879 0.1929 0.3218 6012TIP3 H179545 0.903 2.224 1.656 -1.7159 -2.8412 -1.5087 6012TIP3 H279546 1.019 2.153 1.722 -0.1703 -0.4063 -1.5031 6013TIP3 OH279547 6.152 5.975 9.927 0.2258 -0.0173 -0.0381 6013TIP3 H179548 6.222 6.033 9.957 -0.1860 -0.3879 1.7389 6013TIP3 H279549 6.074 6.007 9.972 -0.5711 -0.2777 -1.1740 6014TIP3 OH279550 3.305 9.598 2.965 0.0489 -0.3918 -0.2941 6014TIP3 H179551 3.344 9.567 3.046 -0.0406 -1.6880 -0.7327 6014TIP3 H279552 3.375 9.592 2.900 -0.0471 0.0843 -0.4502 6015TIP3 OH279553 4.367 6.620 2.478 -0.0805 0.0002 0.3787 6015TIP3 H179554 4.381 6.558 2.407 3.6280 0.3222 0.6435 6015TIP3 H279555 4.301 6.680 2.444 -1.1844 -1.9931 -1.2445 6016TIP3 OH279556 0.550 3.661 8.392 0.5748 -0.0996 -0.1196 6016TIP3 H179557 0.624 3.701 8.436 0.0674 0.6401 0.0908 6016TIP3 H279558 0.516 3.729 8.335 -0.2497 -0.2578 0.1659 6017TIP3 OH279559 8.557 10.569 9.015 -0.0065 -0.0785 0.5347 6017TIP3 H179560 8.597 10.562 8.928 -1.4048 -0.7158 -0.0821 6017TIP3 H279561 8.533 10.479 9.038 1.9081 -0.2024 2.3867 6018TIP3 OH279562 11.814 3.973 3.230 0.3717 -0.3209 0.7763 6018TIP3 H179563 11.907 3.989 3.248 0.6248 -1.5637 0.6572 6018TIP3 H279564 11.769 3.999 3.311 0.4894 2.7892 -0.0322 6019TIP3 OH279565 4.265 5.098 10.652 0.3187 -0.0397 -0.2512 6019TIP3 H179566 4.313 5.088 10.734 -1.4410 0.2452 0.8864 6019TIP3 H279567 4.219 5.015 10.641 0.5448 -0.0757 -0.9642 6020TIP3 OH279568 6.428 1.280 10.564 0.2362 -0.6256 0.0926 6020TIP3 H179569 6.454 1.323 10.482 -0.3552 -2.7467 -1.2701 6020TIP3 H279570 6.415 1.353 10.625 0.3788 1.0550 -1.7677 6021TIP3 OH279571 7.619 12.123 8.140 0.2576 0.1753 0.5888 6021TIP3 H179572 7.617 12.077 8.056 2.0955 0.9695 0.0675 6021TIP3 H279573 7.679 12.072 8.194 0.5743 0.7176 0.7596 6022TIP3 OH279574 1.528 10.180 7.546 0.4328 -0.4152 0.4992 6022TIP3 H179575 1.437 10.172 7.518 0.6003 -0.2394 -0.0969 6022TIP3 H279576 1.573 10.222 7.473 0.6235 1.2190 1.5026 6023TIP3 OH279577 5.482 4.663 0.004 0.1806 0.2499 -0.8414 6023TIP3 H179578 5.514 4.750 0.027 -1.0695 0.1814 1.4509 6023TIP3 H279579 5.388 4.673 11.062 0.1834 -0.6021 -2.0474 6024TIP3 OH279580 1.419 0.421 0.264 0.2662 0.1448 -0.5343 6024TIP3 H179581 1.346 0.364 0.242 0.5537 -0.1588 -0.7119 6024TIP3 H279582 1.491 0.360 0.284 -0.0331 0.3744 1.4720 6025TIP3 OH279583 8.837 5.603 0.243 -0.6016 0.1511 -0.6461 6025TIP3 H179584 8.869 5.651 0.167 1.9133 -0.8786 -0.3311 6025TIP3 H279585 8.824 5.513 0.212 -0.3074 -0.1011 -0.0629 6026TIP3 OH279586 3.687 4.736 9.466 -0.1807 0.5075 0.7604 6026TIP3 H179587 3.666 4.697 9.551 0.2029 -0.4043 0.4509 6026TIP3 H279588 3.741 4.670 9.422 0.5491 1.4212 0.2440 6027TIP3 OH279589 0.047 11.771 9.462 0.1131 -0.1029 0.2590 6027TIP3 H179590 12.161 11.701 9.425 0.9178 -0.9503 0.6462 6027TIP3 H279591 0.050 11.752 9.556 -1.0534 1.4346 0.6522 6028TIP3 OH279592 5.127 2.274 4.387 0.0012 0.1297 0.6508 6028TIP3 H179593 5.069 2.333 4.339 -0.6288 -0.5953 0.4974 6028TIP3 H279594 5.082 2.258 4.470 0.7873 0.8858 1.2334 6029TIP3 OH279595 0.004 10.269 0.679 -0.1394 0.2241 -0.3484 6029TIP3 H179596 0.008 10.289 0.586 -1.1142 0.3961 -0.3619 6029TIP3 H279597 12.129 10.184 0.684 0.3953 -0.0408 -0.0724 6030TIP3 OH279598 0.012 9.215 8.737 -0.1458 -0.3045 -0.0929 6030TIP3 H179599 12.106 9.214 8.676 0.0990 -1.2775 -0.4016 6030TIP3 H279600 12.140 9.204 8.823 -0.2870 -3.3634 -0.4292 6031TIP3 OH279601 3.451 5.342 0.184 -0.3724 -0.5785 0.4307 6031TIP3 H179602 3.389 5.390 0.239 -0.9003 -0.2405 -0.4492 6031TIP3 H279603 3.514 5.408 0.155 -0.7729 -0.5102 -0.3167 6032TIP3 OH279604 2.059 6.851 8.643 0.1067 0.5900 -0.0238 6032TIP3 H179605 1.983 6.813 8.599 0.8461 0.0894 -0.9141 6032TIP3 H279606 2.052 6.822 8.734 1.3029 -2.8746 -0.8703 6033TIP3 OH279607 9.378 11.809 9.988 0.3046 0.4916 0.0583 6033TIP3 H179608 9.398 11.820 10.081 -1.1562 0.0793 0.4529 6033TIP3 H279609 9.283 11.795 9.986 0.6108 -1.8114 -1.2764 6034TIP3 OH279610 10.062 10.431 8.990 -0.1027 0.4681 -0.1665 6034TIP3 H179611 9.993 10.426 9.057 1.0169 1.0834 1.0884 6034TIP3 H279612 10.058 10.347 8.945 -1.3924 0.3343 0.1536 6035TIP3 OH279613 4.555 7.699 10.232 0.6725 -0.8689 0.0588 6035TIP3 H179614 4.590 7.666 10.149 -1.3800 0.2402 -1.3407 6035TIP3 H279615 4.496 7.630 10.262 -0.1023 -0.4320 -0.4526 6036TIP3 OH279616 5.917 6.051 10.100 0.2143 -0.0613 -0.0331 6036TIP3 H179617 5.884 5.983 10.158 -0.5916 0.3012 -0.0602 6036TIP3 H279618 5.950 6.119 10.159 -1.2461 0.6266 0.0449 6037TIP3 OH279619 0.260 2.701 2.743 0.4869 -0.9977 -0.0564 6037TIP3 H179620 0.301 2.715 2.657 -0.2501 0.3746 -0.2146 6037TIP3 H279621 0.174 2.664 2.722 0.0045 0.0343 0.0197 6038TIP3 OH279622 0.533 7.649 7.619 0.0557 -0.2055 0.2772 6038TIP3 H179623 0.563 7.586 7.684 0.1714 -0.8054 -0.3371 6038TIP3 H279624 0.461 7.604 7.574 0.6637 -0.2314 -0.7042 6039TIP3 OH279625 9.174 0.333 3.137 -0.6204 0.8208 -0.1672 6039TIP3 H179626 9.237 0.353 3.068 -1.8824 -0.3891 -1.7489 6039TIP3 H279627 9.092 0.314 3.090 -1.5470 0.0165 1.6690 6040TIP3 OH279628 5.120 0.958 7.901 -0.2798 0.1703 0.0777 6040TIP3 H179629 5.044 0.902 7.883 -0.8692 1.0129 -0.1609 6040TIP3 H279630 5.176 0.949 7.824 0.5082 -1.4353 0.7934 6041TIP3 OH279631 4.551 5.602 9.328 -0.1359 -0.3306 0.0376 6041TIP3 H179632 4.622 5.645 9.281 0.4144 1.8225 2.5753 6041TIP3 H279633 4.519 5.535 9.268 0.4588 2.1545 -3.3362 6042TIP3 OH279634 9.633 1.544 10.087 -0.3593 0.2944 -0.5604 6042TIP3 H179635 9.559 1.485 10.100 -0.5134 0.4315 -0.8007 6042TIP3 H279636 9.673 1.552 10.174 0.2177 -0.8757 -0.7098 6043TIP3 OH279637 2.424 5.564 10.400 0.2076 0.8670 -0.0110 6043TIP3 H179638 2.417 5.546 10.306 0.5834 -0.6085 0.2140 6043TIP3 H279639 2.347 5.618 10.420 0.4722 1.7566 -1.2673 6044TIP3 OH279640 1.961 6.050 2.170 0.4363 -0.1334 -0.1269 6044TIP3 H179641 1.941 5.991 2.243 -0.2592 -0.0884 -0.2727 6044TIP3 H279642 2.050 6.026 2.143 1.3133 0.8306 1.6810 6045TIP3 OH279643 11.986 3.924 0.256 0.3531 0.3364 -0.1622 6045TIP3 H179644 12.032 3.885 0.181 1.3198 1.1689 -0.0258 6045TIP3 H279645 11.893 3.914 0.235 0.5907 -0.7685 -0.7748 6046TIP3 OH279646 10.919 6.323 0.256 -0.1790 -0.6754 0.0795 6046TIP3 H179647 10.914 6.319 0.160 -1.1878 -2.1660 0.1563 6046TIP3 H279648 11.006 6.290 0.277 -0.2713 -1.1655 -0.2928 6047TIP3 OH279649 7.127 11.513 9.640 -0.2794 0.2376 -0.3322 6047TIP3 H179650 7.033 11.498 9.629 -0.0417 -0.7595 -1.1259 6047TIP3 H279651 7.134 11.606 9.663 -1.5081 0.1406 0.5452 6048TIP3 OH279652 5.920 3.087 3.239 0.1861 0.5654 0.0632 6048TIP3 H179653 5.940 3.132 3.321 -0.3063 0.9525 -0.0204 6048TIP3 H279654 5.830 3.113 3.219 0.0423 -0.1305 -0.2086 6049TIP3 OH279655 3.305 2.517 8.671 0.2656 -0.0352 0.0091 6049TIP3 H179656 3.285 2.568 8.593 0.1127 0.2009 0.2007 6049TIP3 H279657 3.303 2.581 8.743 1.0176 -0.1303 0.1274 6050TIP3 OH279658 2.120 12.054 0.042 -0.2307 -0.0871 -0.3903 6050TIP3 H179659 2.102 12.148 0.037 -0.9663 -0.2021 0.0130 6050TIP3 H279660 2.188 12.046 0.108 -1.3738 0.0143 0.8263 6051TIP3 OH279661 4.336 1.376 0.916 -0.1849 -0.2942 0.3496 6051TIP3 H179662 4.395 1.388 0.841 -0.6847 -0.2287 -0.0385 6051TIP3 H279663 4.341 1.283 0.936 -0.0058 -0.3022 0.2691 6052TIP3 OH279664 11.310 7.127 6.272 -0.1962 -0.3164 -0.2102 6052TIP3 H179665 11.262 7.108 6.191 1.8315 -2.6612 -0.9811 6052TIP3 H279666 11.343 7.041 6.300 0.4275 0.6728 2.2852 6053TIP3 OH279667 9.810 8.329 2.858 -0.2262 0.3522 0.0029 6053TIP3 H179668 9.812 8.419 2.892 -0.4376 0.8051 -1.1500 6053TIP3 H279669 9.793 8.275 2.935 -1.5686 1.4275 0.5061 6054TIP3 OH279670 11.948 2.010 3.771 0.2297 -0.3839 -0.7235 6054TIP3 H179671 12.041 2.027 3.757 0.3848 0.4350 1.0885 6054TIP3 H279672 11.916 2.086 3.820 -1.8670 0.2872 -2.9344 6055TIP3 OH279673 3.006 5.833 0.958 0.1582 -0.2748 -0.0833 6055TIP3 H179674 2.987 5.748 0.918 0.1579 0.1581 -1.0177 6055TIP3 H279675 2.933 5.848 1.018 1.3062 -1.9983 1.9107 6056TIP3 OH279676 3.903 1.802 3.691 0.0518 0.0704 0.3365 6056TIP3 H179677 3.944 1.848 3.764 -1.4587 -0.6328 1.6939 6056TIP3 H279678 3.916 1.709 3.710 1.0819 -0.1459 -1.1920 6057TIP3 OH279679 10.828 11.257 7.331 0.5258 0.4372 0.3192 6057TIP3 H179680 10.804 11.330 7.389 1.3137 1.2491 -0.3332 6057TIP3 H279681 10.817 11.292 7.243 -0.3764 -0.6891 -0.0267 6058TIP3 OH279682 5.640 3.403 0.385 -0.0019 -0.0927 -0.4439 6058TIP3 H179683 5.682 3.319 0.403 -0.4134 -0.2735 -0.3263 6058TIP3 H279684 5.622 3.439 0.472 -0.1824 -0.0581 -0.4968 6059TIP3 OH279685 8.114 7.909 8.793 -0.0087 0.3279 0.7070 6059TIP3 H179686 8.061 7.940 8.867 -0.9811 0.1828 0.0992 6059TIP3 H279687 8.159 7.831 8.826 1.5945 1.7049 1.9148 6060TIP3 OH279688 0.932 4.557 7.182 -0.1259 0.2575 0.6199 6060TIP3 H179689 0.992 4.599 7.121 -0.7106 1.2108 0.6852 6060TIP3 H279690 0.974 4.473 7.203 1.6921 1.3098 1.4561 6061TIP3 OH279691 3.551 9.775 0.620 -0.1845 0.1067 0.6903 6061TIP3 H179692 3.524 9.695 0.665 -0.2737 -0.2984 -0.0794 6061TIP3 H279693 3.498 9.778 0.541 1.5875 -0.4208 -0.5880 6062TIP3 OH279694 1.042 8.200 7.846 0.1932 0.2985 0.3315 6062TIP3 H179695 1.120 8.237 7.888 0.4080 0.0800 0.1328 6062TIP3 H279696 1.044 8.107 7.869 -1.7210 0.8099 2.9550 6063TIP3 OH279697 9.264 9.234 2.976 0.1312 -0.1363 0.1716 6063TIP3 H179698 9.204 9.262 3.046 1.0815 1.2160 0.4898 6063TIP3 H279699 9.344 9.285 2.991 0.7137 -0.5519 -1.3226 6064TIP3 OH279700 9.663 2.025 9.758 0.4953 0.1609 -0.2218 6064TIP3 H179701 9.649 2.025 9.852 0.6279 0.9572 -0.1997 6064TIP3 H279702 9.595 1.966 9.724 1.2731 -1.1752 0.4698 6065TIP3 OH279703 0.769 1.022 9.408 -0.4941 -0.3097 -0.4231 6065TIP3 H179704 0.752 1.073 9.487 -0.2322 0.7782 -1.0443 6065TIP3 H279705 0.773 0.932 9.438 -2.5504 -0.1619 0.4743 6066TIP3 OH279706 11.070 11.805 2.001 -0.0114 -0.7162 -0.5836 6066TIP3 H179707 11.014 11.728 2.013 -0.4806 -0.1139 1.6966 6066TIP3 H279708 11.142 11.792 2.062 -1.6592 1.9187 2.2360 6067TIP3 OH279709 3.523 7.438 0.929 0.9424 -0.6153 -0.2577 6067TIP3 H179710 3.496 7.367 0.987 2.4227 -0.4530 0.7004 6067TIP3 H279711 3.592 7.483 0.978 -0.7105 2.2234 -0.3062 6068TIP3 OH279712 11.704 11.077 0.608 -1.0292 0.6038 -0.0819 6068TIP3 H179713 11.695 11.016 0.535 -1.9806 1.5102 -0.7369 6068TIP3 H279714 11.770 11.140 0.578 2.1827 -1.6059 1.6915 6069TIP3 OH279715 2.495 0.708 8.154 -0.3043 -0.3715 0.4386 6069TIP3 H179716 2.566 0.767 8.180 -0.7916 0.3942 0.0530 6069TIP3 H279717 2.416 0.750 8.186 -0.5213 -1.8313 1.9624 6070TIP3 OH279718 2.357 3.748 1.058 0.5628 -0.0235 0.0039 6070TIP3 H179719 2.450 3.729 1.070 0.6314 0.6498 0.5963 6070TIP3 H279720 2.315 3.711 1.136 0.2851 -0.6194 -0.4208 6071TIP3 OH279721 7.921 1.632 7.874 -0.1546 -0.3736 -0.2340 6071TIP3 H179722 7.873 1.631 7.791 0.3986 -1.2039 -0.5513 6071TIP3 H279723 7.863 1.679 7.934 -0.2116 0.9554 -1.2889 6072TIP3 OH279724 1.554 5.593 7.492 0.2869 -0.0151 -0.3318 6072TIP3 H179725 1.582 5.559 7.407 -0.1223 0.1853 -0.5455 6072TIP3 H279726 1.479 5.538 7.516 -0.4319 0.7859 -0.7168 6073TIP3 OH279727 9.366 1.709 1.986 -0.0185 -0.0586 -0.4896 6073TIP3 H179728 9.430 1.691 2.055 -0.9781 -1.1167 0.1636 6073TIP3 H279729 9.354 1.624 1.942 -2.0244 -0.2717 0.3434 6074TIP3 OH279730 4.009 7.222 9.783 -0.0085 0.6203 -0.0126 6074TIP3 H179731 4.051 7.167 9.848 0.9052 0.3723 -0.8065 6074TIP3 H279732 3.980 7.162 9.715 -0.0994 0.9877 -0.3021 6075TIP3 OH279733 10.509 8.683 9.724 0.4302 0.9851 0.3336 6075TIP3 H179734 10.526 8.628 9.647 1.0779 1.8848 -0.1854 6075TIP3 H279735 10.578 8.749 9.722 -0.7019 2.2226 0.5739 6076TIP3 OH279736 8.006 8.909 0.447 -0.1421 -0.2751 0.5412 6076TIP3 H179737 8.074 8.936 0.386 -2.0965 3.3978 -0.3173 6076TIP3 H279738 7.924 8.916 0.397 -1.4798 -0.9812 2.4916 6077TIP3 OH279739 2.248 11.475 7.274 -0.0280 0.4269 -0.6633 6077TIP3 H179740 2.233 11.484 7.368 -2.5753 -0.2353 -0.9375 6077TIP3 H279741 2.248 11.380 7.258 2.0623 0.4541 -1.1569 6078TIP3 OH279742 6.296 0.025 2.867 0.0923 -0.5986 -0.2303 6078TIP3 H179743 6.316 0.086 2.938 4.5929 -1.8178 -0.1334 6078TIP3 H279744 6.265 12.114 2.912 1.7638 -0.9613 0.3328 6079TIP3 OH279745 10.143 11.278 8.118 -0.0435 0.0066 0.1982 6079TIP3 H179746 10.146 11.183 8.127 3.3126 -0.0846 -0.6126 6079TIP3 H279747 10.217 11.309 8.170 -1.4210 2.3000 0.9489 6080TIP3 OH279748 6.017 11.282 8.561 0.5513 -0.5056 -0.3634 6080TIP3 H179749 5.966 11.202 8.563 0.4775 -0.4534 0.8503 6080TIP3 H279750 6.034 11.298 8.468 2.1187 -2.8909 -0.5720 6081TIP3 OH279751 5.734 2.661 1.967 -0.3689 0.7007 0.2299 6081TIP3 H179752 5.723 2.746 1.925 -0.3060 0.7461 0.3059 6081TIP3 H279753 5.644 2.631 1.983 -0.4099 1.4952 1.7160 6082TIP3 OH279754 5.884 9.204 2.047 -0.3328 0.6778 0.0245 6082TIP3 H179755 5.930 9.246 2.120 -1.3809 2.0976 -0.0781 6082TIP3 H279756 5.953 9.164 1.995 0.5350 0.6230 1.1897 6083TIP3 OH279757 11.334 6.743 2.573 -0.0301 0.2543 0.7116 6083TIP3 H179758 11.358 6.659 2.611 -0.5899 -0.1117 0.2776 6083TIP3 H279759 11.265 6.722 2.511 1.9726 0.5867 -1.7907 6084TIP3 OH279760 10.989 2.701 1.058 0.0383 0.2408 0.1828 6084TIP3 H179761 10.908 2.725 1.103 0.2644 0.7493 0.3241 6084TIP3 H279762 10.960 2.662 0.975 -0.3305 1.6022 -0.3536 6085TIP3 OH279763 11.220 3.237 7.794 -0.4540 -0.4910 -0.2256 6085TIP3 H179764 11.263 3.281 7.720 2.5177 0.7367 2.0147 6085TIP3 H279765 11.178 3.308 7.842 1.0445 -0.5787 1.3120 6086TIP3 OH279766 4.082 1.484 9.790 -0.5282 0.0050 -0.5610 6086TIP3 H179767 4.068 1.450 9.878 -0.3611 1.9615 0.2827 6086TIP3 H279768 4.092 1.579 9.802 -1.6766 0.5012 -2.7963 6087TIP3 OH279769 10.593 9.265 2.417 -0.6145 0.3477 -0.1116 6087TIP3 H179770 10.655 9.198 2.446 -0.6280 -0.3130 -1.5421 6087TIP3 H279771 10.637 9.348 2.436 1.6125 -0.0721 -2.7506 6088TIP3 OH279772 6.718 6.037 10.370 -0.1144 -0.7594 0.2378 6088TIP3 H179773 6.767 6.074 10.444 0.4041 -0.8354 -0.0654 6088TIP3 H279774 6.779 6.041 10.297 -0.3149 -1.5348 0.0283 6089TIP3 OH279775 2.024 6.636 3.131 -0.0572 -0.9324 0.0893 6089TIP3 H179776 1.985 6.662 3.048 -1.8373 -0.6855 0.9625 6089TIP3 H279777 2.043 6.718 3.176 -0.3499 -1.0756 0.4775 6090TIP3 OH279778 9.782 7.892 0.962 -0.0731 -0.6503 -0.2174 6090TIP3 H179779 9.738 7.977 0.958 -1.3223 -1.2146 0.9088 6090TIP3 H279780 9.728 7.839 1.020 0.8264 -2.1515 -0.6871 6091TIP3 OH279781 4.553 10.013 9.944 0.1327 -0.1757 -0.5560 6091TIP3 H179782 4.533 9.956 10.018 -0.1184 0.1859 -0.3378 6091TIP3 H279783 4.612 10.079 9.979 -0.5578 0.4205 -0.4906 6092TIP3 OH279784 6.304 1.523 8.552 0.4322 0.6572 -0.4734 6092TIP3 H179785 6.284 1.525 8.645 1.9138 -0.4715 -0.1038 6092TIP3 H279786 6.234 1.575 8.512 -2.5448 -2.0392 0.7987 6093TIP3 OH279787 2.103 4.123 8.862 -0.1338 0.0304 -0.8764 6093TIP3 H179788 2.120 4.043 8.911 -0.8620 0.9794 1.0410 6093TIP3 H279789 2.042 4.097 8.793 3.1168 -1.9393 -3.3335 6094TIP3 OH279790 9.526 5.833 9.597 -0.4059 0.3091 -0.1007 6094TIP3 H179791 9.609 5.878 9.584 0.4016 -0.6242 1.5795 6094TIP3 H279792 9.509 5.789 9.514 1.1306 -0.0257 -0.2567 6095TIP3 OH279793 9.891 3.221 1.904 0.5267 -0.0038 -0.4062 6095TIP3 H179794 9.982 3.194 1.916 0.7495 0.0148 -1.9446 6095TIP3 H279795 9.877 3.287 1.972 1.7771 0.2469 -0.3775 6096TIP3 OH279796 6.366 8.594 9.791 0.4369 0.4897 -0.4157 6096TIP3 H179797 6.451 8.639 9.796 1.1567 -0.5314 -2.3152 6096TIP3 H279798 6.345 8.594 9.697 -1.3926 0.1834 -0.0361 6097TIP3 OH279799 2.903 9.844 1.719 0.6476 0.7938 0.2433 6097TIP3 H179800 2.835 9.889 1.770 -1.7517 -2.6521 0.4364 6097TIP3 H279801 2.911 9.895 1.639 -1.8120 1.6703 0.4769 6098TIP3 OH279802 3.516 10.855 2.912 -0.3495 -0.6975 0.3388 6098TIP3 H179803 3.609 10.849 2.934 -0.1239 1.5496 0.1892 6098TIP3 H279804 3.496 10.771 2.869 1.8038 -0.9137 -0.3429 6099TIP3 OH279805 4.033 0.809 9.106 0.1649 0.4942 0.0945 6099TIP3 H179806 3.938 0.800 9.096 0.1723 -1.2241 1.1759 6099TIP3 H279807 4.061 0.855 9.027 -1.5926 1.2217 -0.1402 6100TIP3 OH279808 1.726 3.335 9.248 -0.4704 -0.2320 0.5836 6100TIP3 H179809 1.697 3.426 9.234 0.7461 0.2316 0.9315 6100TIP3 H279810 1.741 3.301 9.160 2.0259 0.9468 0.4453 6101TIP3 OH279811 10.042 2.947 3.420 -0.0735 0.1398 0.1439 6101TIP3 H179812 9.975 2.950 3.488 -1.4222 1.9045 -1.1746 6101TIP3 H279813 10.124 2.958 3.467 -0.6842 -1.6449 1.7652 6102TIP3 OH279814 1.554 2.966 10.497 -0.2071 -0.4966 -0.2833 6102TIP3 H179815 1.484 2.968 10.431 0.0959 -1.4894 -0.6621 6102TIP3 H279816 1.629 3.007 10.454 -0.1926 -0.5658 -0.3230 6103TIP3 OH279817 3.746 11.107 1.569 0.1420 0.1982 0.6281 6103TIP3 H179818 3.699 11.190 1.580 0.8719 1.0420 -1.7835 6103TIP3 H279819 3.836 11.134 1.549 0.4282 -1.1694 -0.0239 6104TIP3 OH279820 9.201 11.738 3.726 0.5405 -0.4515 0.0103 6104TIP3 H179821 9.273 11.758 3.786 2.0880 -0.3565 -1.8091 6104TIP3 H279822 9.137 11.693 3.781 1.6807 0.0306 1.8309 6105TIP3 OH279823 4.556 7.461 10.787 -0.6482 -0.6017 -0.2323 6105TIP3 H179824 4.597 7.387 10.831 -0.7370 -2.0599 -2.4278 6105TIP3 H279825 4.617 7.485 10.718 -0.1998 2.0465 0.9597 6106TIP3 OH279826 5.171 2.317 2.098 0.1895 -0.0845 -0.3789 6106TIP3 H179827 5.183 2.408 2.072 -2.9603 0.4712 -0.2412 6106TIP3 H279828 5.162 2.269 2.016 0.8352 -0.1376 -0.4273 6107TIP3 OH279829 0.863 10.483 10.465 -0.3411 0.3690 0.1073 6107TIP3 H179830 0.953 10.508 10.444 -0.1487 0.7765 1.3515 6107TIP3 H279831 0.828 10.448 10.382 0.5302 1.4218 -0.7406 6108TIP3 OH279832 7.524 9.290 1.126 -0.1122 0.0537 -0.4796 6108TIP3 H179833 7.588 9.244 1.071 -1.2227 0.2144 -1.9775 6108TIP3 H279834 7.474 9.219 1.168 -0.6004 -0.1194 -1.3234 6109TIP3 OH279835 8.741 0.312 0.036 0.1057 0.1533 0.3382 6109TIP3 H179836 8.753 0.258 0.115 2.4453 0.3213 0.1900 6109TIP3 H279837 8.656 0.354 0.048 -0.8579 -1.9424 1.4452 6110TIP3 OH279838 1.114 3.264 9.541 0.4190 0.2217 0.1363 6110TIP3 H179839 1.148 3.189 9.492 -1.4967 -1.7150 1.5581 6110TIP3 H279840 1.048 3.302 9.483 1.2971 0.7661 -0.5354 6111TIP3 OH279841 11.264 0.916 3.053 0.3374 0.1021 0.3435 6111TIP3 H179842 11.312 0.856 3.110 -1.9046 -2.0169 0.1479 6111TIP3 H279843 11.180 0.930 3.097 0.7006 3.1024 0.3095 6112TIP3 OH279844 7.796 4.833 10.363 0.1883 -0.1086 -0.8586 6112TIP3 H179845 7.811 4.739 10.373 -0.7364 -0.2317 -0.6231 6112TIP3 H279846 7.778 4.865 10.451 -2.8839 -0.3177 -1.3165 6113TIP3 OH279847 10.446 6.344 1.489 -0.2833 0.3789 -0.5557 6113TIP3 H179848 10.467 6.417 1.547 1.4014 -0.2766 -0.2931 6113TIP3 H279849 10.350 6.343 1.486 -0.3550 2.1652 -0.0419 6114TIP3 OH279850 6.336 2.433 0.792 -0.5037 0.2146 -0.0897 6114TIP3 H179851 6.253 2.435 0.840 -0.3077 -0.9814 0.3243 6114TIP3 H279852 6.311 2.411 0.703 -0.6607 0.2367 -0.0525 6115TIP3 OH279853 11.111 7.644 8.776 0.5215 0.1490 0.7828 6115TIP3 H179854 11.166 7.569 8.799 -0.6299 -0.7646 0.6735 6115TIP3 H279855 11.047 7.649 8.847 1.4731 1.9872 1.5706 6116TIP3 OH279856 11.873 3.754 10.913 -0.2236 -0.6402 0.2509 6116TIP3 H179857 11.912 3.669 10.894 0.0440 -0.5298 0.2963 6116TIP3 H279858 11.779 3.742 10.899 -0.3719 -1.3457 1.7213 6117TIP3 OH279859 2.427 9.245 9.147 0.0011 0.3586 -0.2948 6117TIP3 H179860 2.405 9.303 9.075 0.2603 0.1756 -0.5245 6117TIP3 H279861 2.437 9.159 9.106 1.6849 0.5300 -0.2947 6118TIP3 OH279862 6.845 3.704 1.388 0.5569 -0.0026 -0.2413 6118TIP3 H179863 6.769 3.648 1.404 0.1887 -0.0070 -1.7759 6118TIP3 H279864 6.823 3.749 1.306 1.8433 0.6414 -0.2401 6119TIP3 OH279865 8.763 8.097 9.549 0.1116 0.3077 -0.9292 6119TIP3 H179866 8.744 8.092 9.643 -0.6085 0.0490 -1.0761 6119TIP3 H279867 8.828 8.029 9.534 -0.7861 -0.6062 -0.8406 6120TIP3 OH279868 8.593 6.681 10.279 -0.4428 -0.8590 0.5527 6120TIP3 H179869 8.540 6.661 10.355 -0.1469 0.4906 1.1463 6120TIP3 H279870 8.565 6.769 10.252 0.4083 -0.7573 -0.0553 6121TIP3 OH279871 0.355 8.504 8.177 0.1105 -0.7082 0.4926 6121TIP3 H179872 0.292 8.576 8.167 -0.4698 -0.7419 3.1373 6121TIP3 H279873 0.433 8.534 8.130 -0.7550 0.8066 -0.0610 6122TIP3 OH279874 5.617 12.070 1.688 0.2331 -0.5562 0.4544 6122TIP3 H179875 5.542 12.103 1.737 1.6904 -0.7192 2.9598 6122TIP3 H279876 5.590 11.982 1.660 -2.3292 1.1544 -3.2092 6123TIP3 OH279877 1.673 7.862 1.259 0.0363 -0.5618 -0.1659 6123TIP3 H179878 1.684 7.796 1.327 2.1013 -1.1248 -0.9454 6123TIP3 H279879 1.761 7.875 1.224 -0.7374 0.7095 -1.8104 6124TIP3 OH279880 2.425 0.505 10.494 0.4287 -0.5472 -0.5218 6124TIP3 H179881 2.448 0.547 10.411 1.0689 -2.3493 -1.3043 6124TIP3 H279882 2.388 0.575 10.547 1.0328 0.8876 -1.9245 6125TIP3 OH279883 4.602 11.703 0.808 -0.4442 0.4444 0.1986 6125TIP3 H179884 4.631 11.697 0.716 -1.2959 -0.2662 -0.0345 6125TIP3 H279885 4.650 11.633 0.852 0.7560 1.4422 0.5303 6126TIP3 OH279886 6.228 10.384 9.031 0.2146 -0.0528 -0.1302 6126TIP3 H179887 6.274 10.304 9.008 -0.6059 -0.2475 -1.1480 6126TIP3 H279888 6.137 10.367 9.008 -0.2434 0.6322 1.0462 6127TIP3 OH279889 6.604 7.205 2.013 -0.1980 0.4504 0.9144 6127TIP3 H179890 6.535 7.241 2.068 -0.9603 -1.9172 1.6274 6127TIP3 H279891 6.663 7.161 2.075 -0.3402 -1.1045 -0.0186 6128TIP3 OH279892 9.214 10.841 8.810 0.3804 -0.4950 -0.0563 6128TIP3 H179893 9.150 10.846 8.739 -2.5701 -1.2615 2.3494 6128TIP3 H279894 9.229 10.747 8.823 -1.0348 -0.5008 1.8477 6129TIP3 OH279895 6.689 3.925 2.266 -0.9062 0.3114 0.6255 6129TIP3 H179896 6.712 4.017 2.256 -1.3199 0.3830 0.3235 6129TIP3 H279897 6.638 3.922 2.346 0.2886 0.1216 1.4115 6130TIP3 OH279898 9.965 3.094 2.269 -0.1595 0.0054 0.3338 6130TIP3 H179899 10.022 3.048 2.207 -0.3622 -1.9176 1.4997 6130TIP3 H279900 9.994 3.063 2.355 -0.8496 1.4937 1.1363 6131TIP3 OH279901 3.485 5.485 10.622 0.2605 -0.5988 -0.2080 6131TIP3 H179902 3.577 5.489 10.649 0.3019 1.2956 -0.4609 6131TIP3 H279903 3.480 5.410 10.563 2.1442 0.4841 -1.8456 6132TIP3 OH279904 8.642 4.638 8.761 -0.4662 -0.0074 0.9978 6132TIP3 H179905 8.577 4.647 8.831 -2.4013 -1.8255 -0.4459 6132TIP3 H279906 8.699 4.568 8.790 0.6813 1.3116 2.0791 6133TIP3 OH279907 7.818 4.992 1.260 -0.4719 0.5157 0.1897 6133TIP3 H179908 7.830 4.983 1.354 0.2101 0.7910 0.1367 6133TIP3 H279909 7.785 5.081 1.248 0.7068 0.9517 0.0741 6134TIP3 OH279910 8.768 2.999 10.478 0.3856 0.2706 0.9253 6134TIP3 H179911 8.703 3.068 10.493 -1.4319 -0.3040 -2.9867 6134TIP3 H279912 8.849 3.046 10.457 -0.0553 1.1154 1.0776 6135TIP3 OH279913 8.590 0.367 4.239 0.0157 0.0674 -0.0273 6135TIP3 H179914 8.544 0.376 4.323 -0.6937 1.6441 -0.5434 6135TIP3 H279915 8.549 0.292 4.197 1.6895 -1.9972 1.7934 6136TIP3 OH279916 11.065 7.731 7.386 0.0810 0.5838 0.6574 6136TIP3 H179917 10.985 7.754 7.340 -0.5667 -1.1257 0.8379 6136TIP3 H279918 11.108 7.814 7.404 -0.9816 1.4488 -0.6387 6137TIP3 OH279919 8.728 11.684 3.254 -0.3298 0.6399 0.8205 6137TIP3 H179920 8.706 11.645 3.170 -0.4564 1.1190 0.6286 6137TIP3 H279921 8.805 11.636 3.284 -0.3942 0.3474 0.5171 6138TIP3 OH279922 5.467 11.307 9.215 0.3749 -0.1443 -0.0190 6138TIP3 H179923 5.441 11.399 9.207 -0.7176 -0.5586 -1.4568 6138TIP3 H279924 5.492 11.281 9.127 1.3446 -1.0627 0.5031 6139TIP3 OH279925 8.942 8.860 1.151 -0.0930 0.0857 0.2028 6139TIP3 H179926 8.920 8.779 1.196 -0.8844 0.8925 1.3420 6139TIP3 H279927 8.997 8.833 1.078 -0.3483 -1.4666 0.5472 6140TIP3 OH279928 3.347 0.143 1.531 -0.6914 -0.0259 -0.4609 6140TIP3 H179929 3.325 0.122 1.440 -1.5102 1.1897 -0.5647 6140TIP3 H279930 3.349 0.238 1.534 1.1232 -0.0493 0.3988 6141TIP3 OH279931 2.584 3.519 9.003 0.0291 -0.0882 -0.2551 6141TIP3 H179932 2.522 3.459 8.962 1.3132 -2.4641 1.0187 6141TIP3 H279933 2.560 3.605 8.970 -2.7456 -1.1153 -1.2050 6142TIP3 OH279934 4.454 0.599 2.709 0.9926 -0.0027 0.1211 6142TIP3 H179935 4.369 0.594 2.666 1.4103 -2.0577 -0.5799 6142TIP3 H279936 4.438 0.652 2.787 -0.4193 1.4635 -1.0757 6143TIP3 OH279937 3.805 3.140 9.414 -0.2769 0.5549 0.0737 6143TIP3 H179938 3.737 3.148 9.480 0.4495 1.3937 0.7430 6143TIP3 H279939 3.858 3.220 9.424 1.6146 -0.6762 0.5099 6144TIP3 OH279940 1.894 10.440 9.489 -0.1235 -0.5120 -0.3938 6144TIP3 H179941 1.962 10.505 9.501 -0.7031 0.5397 -2.3514 6144TIP3 H279942 1.826 10.464 9.552 -0.0408 0.3822 -0.6318 6145TIP3 OH279943 1.515 1.371 2.943 0.0291 -0.0699 0.0079 6145TIP3 H179944 1.473 1.445 2.984 0.0932 -0.6654 1.1926 6145TIP3 H279945 1.609 1.385 2.959 -0.0202 -0.9108 1.1697 6146TIP3 OH279946 0.352 12.124 9.659 0.0734 -0.2354 -0.2745 6146TIP3 H179947 0.391 12.148 9.575 -0.2973 0.9811 -0.1313 6146TIP3 H279948 0.324 12.033 9.648 -1.5037 0.3818 -2.0882 6147TIP3 OH279949 6.560 2.677 10.951 -0.1597 0.0286 0.1098 6147TIP3 H179950 6.603 2.693 11.035 -1.3206 -3.2531 1.5026 6147TIP3 H279951 6.624 2.626 10.901 0.2245 1.3053 -0.7546 6148TIP3 OH279952 10.406 1.918 9.713 -0.0929 0.2221 0.0488 6148TIP3 H179953 10.370 1.843 9.665 0.0268 0.0399 0.2375 6148TIP3 H279954 10.356 1.919 9.795 0.7401 -0.4026 0.5747 6149TIP3 OH279955 11.689 2.535 3.369 -0.5409 -0.5791 0.3256 6149TIP3 H179956 11.750 2.589 3.318 1.1452 -2.3452 0.3601 6149TIP3 H279957 11.744 2.489 3.433 -1.8969 -2.2021 0.4150 6150TIP3 OH279958 4.511 2.481 1.396 0.0885 0.1263 0.6680 6150TIP3 H179959 4.530 2.402 1.445 -0.4429 0.4604 1.4362 6150TIP3 H279960 4.419 2.474 1.372 -0.0130 0.5852 0.8977 6151TIP3 OH279961 10.547 1.574 1.469 0.3137 0.2308 -0.2921 6151TIP3 H179962 10.468 1.522 1.483 0.2863 0.7785 2.0163 6151TIP3 H279963 10.601 1.521 1.410 -1.2096 -0.7372 -0.8716 6152TIP3 OH279964 6.448 6.538 9.744 0.1729 -0.2233 -0.2707 6152TIP3 H179965 6.427 6.573 9.658 -0.1757 1.3479 0.4304 6152TIP3 H279966 6.365 6.503 9.777 -0.0741 0.7126 0.1140 6153TIP3 OH279967 1.669 2.537 0.006 -0.6466 -0.2919 -0.0276 6153TIP3 H179968 1.622 2.586 11.006 -1.1576 -2.2322 -1.1712 6153TIP3 H279969 1.603 2.477 0.042 -0.2929 0.4713 1.9981 6154TIP3 OH279970 4.449 4.055 10.727 0.1753 0.0161 -0.5734 6154TIP3 H179971 4.421 3.963 10.726 0.7858 -0.2936 2.0659 6154TIP3 H279972 4.434 4.083 10.817 -2.2466 3.3072 -1.8348 6155TIP3 OH279973 8.651 1.653 0.066 -0.1387 -0.2313 0.0025 6155TIP3 H179974 8.559 1.643 0.091 0.2407 -0.9180 1.2468 6155TIP3 H279975 8.700 1.607 0.135 1.1440 0.1763 -0.5899 6156TIP3 OH279976 2.703 0.485 3.105 0.0337 0.3395 0.3210 6156TIP3 H179977 2.732 0.394 3.096 -2.3350 -0.4803 0.2973 6156TIP3 H279978 2.776 0.537 3.071 0.3993 -1.6709 -2.2668 6157TIP3 OH279979 4.498 1.352 4.510 -0.1764 -0.2965 1.2524 6157TIP3 H179980 4.579 1.380 4.467 -0.5657 -0.5584 0.3101 6157TIP3 H279981 4.452 1.433 4.530 -1.6747 -0.1292 -2.1927 6158TIP3 OH279982 4.734 10.256 10.499 0.2985 -0.2139 0.1900 6158TIP3 H179983 4.789 10.282 10.425 0.4931 -0.7522 0.1415 6158TIP3 H279984 4.723 10.336 10.550 -0.0504 0.2252 -0.5541 6159TIP3 OH279985 3.824 6.452 1.843 -0.5135 0.1586 0.2118 6159TIP3 H179986 3.844 6.506 1.767 -0.4461 0.0289 0.1377 6159TIP3 H279987 3.908 6.434 1.884 -0.6196 0.8517 0.7417 6160TIP3 OH279988 10.187 8.905 2.558 -0.6728 -0.0718 -0.2268 6160TIP3 H179989 10.130 8.922 2.633 -0.0514 -0.2278 0.2836 6160TIP3 H279990 10.241 8.983 2.550 -0.0199 -0.4820 0.1402 6161TIP3 OH279991 7.962 11.809 2.246 -0.3712 -0.2116 0.2251 6161TIP3 H179992 8.004 11.856 2.319 -0.0228 0.7520 -0.5721 6161TIP3 H279993 7.875 11.847 2.240 -0.7165 -0.9119 0.6900 6162TIP3 OH279994 0.290 3.407 7.589 0.7410 -0.7001 -0.3253 6162TIP3 H179995 0.329 3.431 7.673 -1.6704 0.4010 0.5554 6162TIP3 H279996 0.245 3.324 7.607 -0.5299 -0.0103 -0.2520 6163TIP3 OH279997 10.099 4.571 0.804 -0.5641 -0.3828 0.3342 6163TIP3 H179998 10.175 4.607 0.760 -1.1923 -0.6314 -1.0228 6163TIP3 H279999 10.116 4.584 0.897 1.2423 -0.6749 0.0849 6164TIP3 OH280000 9.098 9.177 7.548 0.0592 0.2698 0.3775 6164TIP3 H180001 9.061 9.171 7.460 0.0512 0.4660 0.3681 6164TIP3 H280002 9.038 9.234 7.596 0.3481 0.5912 0.3605 6165TIP3 OH280003 3.848 3.564 8.904 -0.6918 0.4997 0.1770 6165TIP3 H180004 3.793 3.486 8.914 0.3937 -0.5134 -1.2836 6165TIP3 H280005 3.938 3.530 8.907 -0.2131 1.5505 -1.3629 6166TIP3 OH280006 10.935 12.060 9.417 -0.7520 -0.2770 0.0879 6166TIP3 H180007 10.933 12.125 9.487 0.5385 -0.8983 0.7561 6166TIP3 H280008 11.026 12.059 9.388 -0.6831 -1.9134 0.2545 6167TIP3 OH280009 7.241 0.266 9.185 -0.7650 0.5348 0.5651 6167TIP3 H180010 7.178 0.332 9.213 1.2319 2.1709 1.5231 6167TIP3 H280011 7.325 0.313 9.181 1.0073 -2.1541 2.4489 6168TIP3 OH280012 3.392 10.448 2.204 -0.4966 -0.4962 -1.3819 6168TIP3 H180013 3.434 10.526 2.242 -1.1096 0.0356 -1.7677 6168TIP3 H280014 3.450 10.376 2.227 0.4451 0.1700 -1.6002 6169TIP3 OH280015 5.478 2.368 1.121 0.2646 -0.2201 -0.4538 6169TIP3 H180016 5.514 2.377 1.032 -1.1499 -1.5506 -1.2018 6169TIP3 H280017 5.383 2.366 1.108 0.0360 -0.3922 1.1116 6170TIP3 OH280018 4.502 8.282 10.193 0.1116 -0.3897 -0.0982 6170TIP3 H180019 4.545 8.300 10.277 -1.0790 -0.4034 0.5425 6170TIP3 H280020 4.535 8.196 10.166 0.0593 -0.6513 0.6572 6171TIP3 OH280021 4.252 2.109 0.696 -0.1107 -0.0647 -0.0687 6171TIP3 H180022 4.210 2.148 0.773 0.2305 0.1080 0.0348 6171TIP3 H280023 4.211 2.152 0.621 1.9047 2.3373 0.0493 6172TIP3 OH280024 2.508 8.308 3.045 -0.3546 -0.2349 0.6762 6172TIP3 H180025 2.414 8.295 3.034 -0.3256 0.7264 -1.0053 6172TIP3 H280026 2.515 8.392 3.091 -0.3425 1.2362 -1.8200 6173TIP3 OH280027 2.076 4.195 0.380 0.2237 -0.6461 0.5821 6173TIP3 H180028 2.101 4.109 0.348 -0.1636 0.3906 -2.9407 6173TIP3 H280029 2.156 4.247 0.374 -0.0580 -0.2191 0.4653 6174TIP3 OH280030 10.163 5.863 8.276 -0.3409 -0.3475 0.2805 6174TIP3 H180031 10.209 5.924 8.219 -0.2132 -1.0382 -0.3820 6174TIP3 H280032 10.231 5.802 8.306 -0.5605 -0.4902 0.4965 6175TIP3 OH280033 9.637 5.770 10.224 -0.6834 0.2794 0.4541 6175TIP3 H180034 9.674 5.687 10.253 1.2970 1.0034 0.1695 6175TIP3 H280035 9.616 5.755 10.132 -1.1695 -0.1618 0.6321 6176TIP3 OH280036 7.623 8.309 1.858 0.0573 0.8629 0.3538 6176TIP3 H180037 7.644 8.230 1.810 1.6193 1.2551 0.3358 6176TIP3 H280038 7.575 8.279 1.935 -1.1007 0.1018 -0.6322 6177TIP3 OH280039 6.464 5.192 0.493 -0.5874 -0.4265 0.0529 6177TIP3 H180040 6.454 5.251 0.568 2.4087 1.5031 -0.8452 6177TIP3 H280041 6.403 5.226 0.428 -0.6319 0.1844 0.4015 6178TIP3 OH280042 6.473 2.163 8.214 -0.3635 -0.3161 0.0067 6178TIP3 H180043 6.421 2.125 8.143 -1.0488 -4.2565 2.3245 6178TIP3 H280044 6.410 2.213 8.266 -0.5694 -0.3014 -0.2517 6179TIP3 OH280045 1.186 8.431 1.277 -0.7318 -0.3059 0.4639 6179TIP3 H180046 1.253 8.406 1.341 -2.1617 -0.8152 1.8415 6179TIP3 H280047 1.204 8.376 1.201 -0.2382 -1.2215 1.2206 6180TIP3 OH280048 4.566 1.265 0.119 -0.1352 0.7827 -0.2542 6180TIP3 H180049 4.615 1.347 0.115 -0.0731 0.6862 -1.8392 6180TIP3 H280050 4.631 1.197 0.102 -0.3293 0.4555 0.2871 6181TIP3 OH280051 6.882 8.109 8.897 -0.2217 1.0110 -0.1042 6181TIP3 H180052 6.820 8.179 8.881 -0.4934 0.5245 -1.2645 6181TIP3 H280053 6.828 8.036 8.928 -0.3895 0.3120 -1.9147 6182TIP3 OH280054 11.686 3.208 1.271 -0.0024 0.2467 0.3016 6182TIP3 H180055 11.610 3.210 1.212 0.0510 2.7137 0.2300 6182TIP3 H280056 11.668 3.277 1.335 1.1796 -0.6286 1.6105 6183TIP3 OH280057 9.701 11.899 0.893 0.0076 0.0836 0.1577 6183TIP3 H180058 9.658 11.878 0.810 -1.5566 -0.0512 0.9778 6183TIP3 H280059 9.784 11.940 0.867 -0.3706 -0.1111 -1.4618 6184TIP3 OH280060 3.472 5.832 1.093 -0.1983 0.2463 -0.2734 6184TIP3 H180061 3.411 5.893 1.051 -0.7569 0.5958 0.9804 6184TIP3 H280062 3.420 5.753 1.108 0.6038 -0.6903 -2.1513 6185TIP3 OH280063 1.900 9.555 3.626 0.1861 0.0890 0.3734 6185TIP3 H180064 1.858 9.481 3.669 -0.1957 1.8825 3.3645 6185TIP3 H280065 1.993 9.532 3.625 -0.1117 -1.1657 -0.4133 6186TIP3 OH280066 3.043 11.035 0.833 0.3873 0.3493 -1.0623 6186TIP3 H180067 3.131 11.062 0.859 1.1161 -0.8453 -2.1894 6186TIP3 H280068 3.056 10.980 0.757 -1.2384 -1.1348 -0.3375 6187TIP3 OH280069 6.539 0.566 3.673 0.0432 -0.1815 0.3824 6187TIP3 H180070 6.602 0.504 3.711 -0.4486 -1.1134 -0.3109 6187TIP3 H280071 6.543 0.642 3.732 -1.3600 -1.9072 2.8869 6188TIP3 OH280072 1.178 2.324 0.245 -0.0211 0.6649 0.5666 6188TIP3 H180073 1.246 2.267 0.280 -0.6462 -0.5437 -0.1406 6188TIP3 H280074 1.136 2.362 0.322 0.3690 0.1296 1.0467 6189TIP3 OH280075 5.817 8.873 0.105 -0.2946 1.4529 0.2260 6189TIP3 H180076 5.895 8.925 0.124 0.5846 0.2376 0.0926 6189TIP3 H280077 5.850 8.784 0.091 -1.7569 0.8067 0.6296 6190TIP3 OH280078 8.226 9.993 1.972 0.2119 -0.0826 -0.0129 6190TIP3 H180079 8.247 9.932 1.902 1.6304 0.7202 -0.3181 6190TIP3 H280080 8.205 10.075 1.927 -2.0362 -0.3933 0.3735 6191TIP3 OH280081 1.098 11.926 1.410 -0.3283 -0.3018 0.4075 6191TIP3 H180082 1.043 11.956 1.338 0.8065 -0.3749 -0.5289 6191TIP3 H280083 1.175 11.983 1.406 -0.1689 -0.4244 1.4644 6192TIP3 OH280084 5.872 5.937 2.716 -0.8146 0.1800 0.3930 6192TIP3 H180085 5.881 6.019 2.668 -0.1354 1.2275 2.2051 6192TIP3 H280086 5.842 5.874 2.651 0.3200 1.4470 -1.4389 6193TIP3 OH280087 10.704 5.089 2.702 -0.1757 -0.1844 0.2703 6193TIP3 H180088 10.669 5.125 2.784 -2.8334 -2.4194 0.2675 6193TIP3 H280089 10.661 5.004 2.694 -1.1261 0.4813 -4.1074 6194TIP3 OH280090 11.440 4.268 2.425 -0.1785 -0.0182 1.0558 6194TIP3 H180091 11.413 4.289 2.514 -2.1013 0.6081 0.3763 6194TIP3 H280092 11.378 4.315 2.369 0.9853 -0.3808 -0.6220 6195TIP3 OH280093 2.640 2.848 2.566 -0.6138 0.2457 0.5870 6195TIP3 H180094 2.554 2.881 2.592 0.0200 1.1178 1.7144 6195TIP3 H280095 2.700 2.885 2.632 0.8428 0.9869 -1.0714 6196TIP3 OH280096 5.194 1.700 1.941 -0.3456 0.3436 -0.0558 6196TIP3 H180097 5.154 1.621 1.906 -1.3772 0.5332 0.6457 6196TIP3 H280098 5.168 1.769 1.880 0.2408 0.2137 -0.4610 6197TIP3 OH280099 6.820 5.045 11.013 -0.5281 -0.1127 0.1779 6197TIP3 H180100 6.847 5.121 10.962 -2.0030 0.4537 0.1746 6197TIP3 H280101 6.783 5.083 0.026 -0.9855 -0.8342 0.3158 6198TIP3 OH280102 4.677 7.299 1.238 -0.3322 -0.1328 0.2116 6198TIP3 H180103 4.763 7.286 1.280 -0.2275 1.3454 0.5415 6198TIP3 H280104 4.614 7.292 1.310 -0.4385 -0.6277 0.0724 6199TIP3 OH280105 9.415 1.278 10.048 -0.0083 -0.3079 0.1636 6199TIP3 H180106 9.349 1.296 10.116 -0.4940 -0.2516 -0.3148 6199TIP3 H280107 9.494 1.255 10.097 -0.4769 -0.7132 0.7462 6200TIP3 OH280108 3.104 1.134 2.110 0.2247 0.7626 -0.0669 6200TIP3 H180109 3.155 1.054 2.126 -0.1538 0.7085 0.9483 6200TIP3 H280110 3.153 1.181 2.042 -0.3042 -0.9959 -1.7327 6201TIP3 OH280111 11.223 8.499 1.567 0.2571 0.0146 0.0591 6201TIP3 H180112 11.304 8.450 1.555 1.1523 1.2934 0.6011 6201TIP3 H280113 11.251 8.591 1.571 -1.1786 0.4586 0.6075 6202TIP3 OH280114 11.229 9.807 8.269 0.3503 0.2049 -0.1032 6202TIP3 H180115 11.282 9.878 8.303 0.5655 0.0823 -0.1848 6202TIP3 H280116 11.291 9.738 8.247 0.0777 -0.3316 0.7566 6203TIP3 OH280117 9.232 0.625 9.220 0.4776 0.0148 -0.3085 6203TIP3 H180118 9.256 0.702 9.273 -0.9388 2.0710 -2.4448 6203TIP3 H280119 9.147 0.647 9.183 1.1896 -1.4448 -3.0902 6204TIP3 OH280120 3.167 11.550 1.933 -0.3025 -0.2512 0.2679 6204TIP3 H180121 3.078 11.516 1.931 -1.5453 2.6599 0.7922 6204TIP3 H280122 3.185 11.575 1.842 -0.6310 0.5044 0.4015 6205TIP3 OH280123 0.704 11.990 9.726 -0.0631 -0.2855 0.2446 6205TIP3 H180124 0.739 12.055 9.665 -0.2721 1.9188 2.3280 6205TIP3 H280125 0.770 11.984 9.795 -0.4433 -1.6828 0.5014 6206TIP3 OH280126 7.616 9.881 9.256 -0.4529 0.1582 -0.0781 6206TIP3 H180127 7.630 9.946 9.325 -0.6159 -0.5519 0.6392 6206TIP3 H280128 7.579 9.931 9.183 -1.8367 0.6606 0.9282 6207TIP3 OH280129 2.883 3.505 9.798 -0.2797 0.0274 -0.1124 6207TIP3 H180130 2.939 3.459 9.736 -0.5796 -0.9585 0.3379 6207TIP3 H280131 2.797 3.463 9.791 -0.0489 -0.8592 1.7465 6208TIP3 OH280132 3.721 5.662 2.021 -0.7430 -0.2113 -0.0746 6208TIP3 H180133 3.684 5.587 2.068 -0.4784 0.3263 1.0134 6208TIP3 H280134 3.672 5.665 1.939 -1.0325 -1.3274 0.0431 6209TIP3 OH280135 6.212 2.949 2.882 0.1459 -0.2997 0.2392 6209TIP3 H180136 6.203 2.956 2.977 -0.1557 2.1176 0.1077 6209TIP3 H280137 6.259 2.867 2.868 1.4868 -0.0254 2.5668 6210TIP3 OH280138 6.471 1.342 0.257 0.0293 -0.2448 0.1197 6210TIP3 H180139 6.483 1.251 0.283 1.4489 0.1812 1.0425 6210TIP3 H280140 6.552 1.385 0.283 0.2665 0.8589 -2.2187 6211TIP3 OH280141 0.481 7.080 9.392 -0.2695 0.0758 -0.2488 6211TIP3 H180142 0.451 7.096 9.302 1.3863 0.4420 -0.7855 6211TIP3 H280143 0.436 7.000 9.418 0.5555 -1.0781 -2.1068 6212TIP3 OH280144 8.921 8.321 1.902 -0.3388 -0.0164 0.5189 6212TIP3 H180145 9.005 8.361 1.924 0.1569 -0.3570 -0.6674 6212TIP3 H280146 8.893 8.365 1.822 -0.7684 -0.6454 0.3139 6213TIP3 OH280147 6.109 11.631 2.424 0.0948 -0.5133 0.1405 6213TIP3 H180148 6.165 11.554 2.437 -0.5870 -1.1101 -0.3918 6213TIP3 H280149 6.062 11.613 2.343 0.6001 0.8880 -0.5060 6214TIP3 OH280150 5.544 0.571 2.963 -0.0948 -0.4104 -0.4633 6214TIP3 H180151 5.636 0.558 2.988 0.2378 1.4556 -0.6057 6214TIP3 H280152 5.525 0.498 2.905 0.4675 -2.3234 1.6058 6215TIP3 OH280153 2.197 5.484 2.238 -0.0383 -0.0021 0.1463 6215TIP3 H180154 2.224 5.564 2.194 0.7627 -1.0762 -1.4047 6215TIP3 H280155 2.269 5.464 2.298 -0.2987 0.5009 0.6295 6216TIP3 OH280156 0.081 5.600 8.592 -0.6377 -0.0253 -1.1042 6216TIP3 H180157 0.146 5.588 8.522 -1.4446 1.7657 -2.2414 6216TIP3 H280158 0.080 5.516 8.638 1.4844 -0.5467 -1.8916 6217TIP3 OH280159 9.634 4.732 0.887 0.5425 0.2563 0.2620 6217TIP3 H180160 9.607 4.757 0.798 -2.9087 2.4307 1.7104 6217TIP3 H280161 9.682 4.808 0.919 1.6175 -0.4505 0.3633 6218TIP3 OH280162 8.695 4.427 0.701 -0.2493 -0.1626 0.2861 6218TIP3 H180163 8.653 4.504 0.662 0.1374 -1.3866 -2.7426 6218TIP3 H280164 8.788 4.449 0.704 -0.3094 0.0418 0.8928 6219TIP3 OH280165 4.836 6.089 9.214 -0.7643 -0.1563 -0.4245 6219TIP3 H180166 4.838 6.112 9.307 -0.1737 1.7070 -0.8487 6219TIP3 H280167 4.923 6.051 9.196 -0.1880 1.1820 -0.5750 6220TIP3 OH280168 7.861 5.092 2.332 -0.5418 -0.3628 -0.1239 6220TIP3 H180169 7.929 5.040 2.375 0.3008 -0.0470 -1.0439 6220TIP3 H280170 7.833 5.038 2.257 -0.7179 -0.1306 -0.2271 6221TIP3 OH280171 9.998 2.696 8.348 0.0887 0.2523 0.2765 6221TIP3 H180172 9.911 2.708 8.308 0.4459 2.4213 -0.0070 6221TIP3 H280173 10.008 2.602 8.356 -1.5491 -0.1222 -1.3374 6222TIP3 OH280174 10.159 2.467 3.172 0.0753 -0.4949 -0.3493 6222TIP3 H180175 10.233 2.419 3.209 -1.3778 -2.7497 -0.1179 6222TIP3 H280176 10.143 2.538 3.233 1.1716 -0.8108 0.3368 6223TIP3 OH280177 10.950 5.004 0.040 -0.1742 -0.2062 0.3186 6223TIP3 H180178 10.860 4.976 0.026 -0.1120 0.2471 -1.2195 6223TIP3 H280179 11.002 4.925 0.028 -0.4232 -0.8294 2.8056 6224TIP3 OH280180 2.067 2.705 2.345 -0.3060 -0.5451 0.2261 6224TIP3 H180181 2.030 2.616 2.345 -0.5589 -0.4430 -0.0222 6224TIP3 H280182 2.150 2.696 2.297 1.3812 -1.3187 3.0446 6225TIP3 OH280183 0.609 5.426 0.936 0.3543 -0.4938 -0.4906 6225TIP3 H180184 0.676 5.372 0.977 0.7119 -0.3768 -0.9153 6225TIP3 H280185 0.562 5.467 1.009 1.1600 -0.0684 -0.2012 6226TIP3 OH280186 2.043 8.209 0.798 -0.0743 -0.0891 0.1053 6226TIP3 H180187 2.034 8.153 0.722 0.8906 -0.5335 0.2988 6226TIP3 H280188 2.017 8.296 0.768 -0.3247 -0.3894 -0.5507 6227TIP3 OH280189 2.685 2.448 2.464 -0.1853 0.6050 -0.3135 6227TIP3 H180190 2.754 2.504 2.431 0.2282 -0.0471 -0.5829 6227TIP3 H280191 2.667 2.387 2.393 -0.2750 0.0793 0.1477 6228TIP3 OH280192 11.843 8.216 1.649 -0.7066 -0.6263 0.0351 6228TIP3 H180193 11.874 8.201 1.560 -0.3788 -0.2547 0.0821 6228TIP3 H280194 11.853 8.311 1.662 1.5958 -0.9729 1.3159 6229TIP3 OH280195 10.144 5.894 9.629 -0.2767 -0.0682 0.5238 6229TIP3 H180196 10.173 5.947 9.555 0.8364 -3.5017 -1.6730 6229TIP3 H280197 10.076 5.837 9.594 -0.3769 -1.1908 2.3748 6230TIP3 OH280198 7.885 3.562 8.086 0.8841 0.3588 0.0851 6230TIP3 H180199 7.955 3.604 8.036 1.6073 -0.1125 0.6819 6230TIP3 H280200 7.827 3.525 8.020 0.4656 1.9019 -0.4475 6231TIP3 OH280201 2.205 5.903 0.869 0.0400 -0.0153 -0.6596 6231TIP3 H180202 2.239 5.991 0.851 0.2449 0.1436 0.4196 6231TIP3 H280203 2.269 5.844 0.830 -0.4947 0.3089 -2.0695 6232TIP3 OH280204 11.208 8.784 1.873 0.2052 -0.0390 0.1137 6232TIP3 H180205 11.181 8.861 1.924 -0.5267 -0.4941 0.4315 6232TIP3 H280206 11.280 8.746 1.923 0.5103 0.3850 0.0035 6233TIP3 OH280207 5.754 10.070 1.308 0.1817 -0.0906 0.1939 6233TIP3 H180208 5.799 10.078 1.392 -1.1932 0.9412 0.8734 6233TIP3 H280209 5.729 10.159 1.285 0.3325 -0.3800 -1.2319 6234TIP3 OH280210 2.017 6.058 9.648 0.3180 0.3817 -0.4706 6234TIP3 H180211 1.956 5.994 9.612 -0.5971 0.8311 0.2086 6234TIP3 H280212 1.999 6.138 9.599 1.1462 0.2416 -1.0159 6235TIP3 OH280213 8.339 8.569 0.353 -0.2965 -0.0037 0.4735 6235TIP3 H180214 8.329 8.639 0.417 -1.7886 0.2212 0.0480 6235TIP3 H280215 8.258 8.573 0.301 1.1665 0.3418 -1.9206 6236TIP3 OH280216 0.275 7.826 7.387 0.5255 0.5976 -0.7778 6236TIP3 H180217 0.339 7.862 7.326 -0.6854 -0.4336 -2.7837 6236TIP3 H280218 0.305 7.737 7.405 0.3314 0.5480 -0.6935 6237TIP3 OH280219 0.015 7.456 7.865 -0.1850 -0.1496 -0.3861 6237TIP3 H180220 0.009 7.368 7.902 0.9494 -0.6573 -1.3649 6237TIP3 H280221 0.062 7.507 7.931 -0.5303 -0.3570 0.0268 6238TIP3 OH280222 9.902 0.529 7.582 -0.5758 0.3991 0.0908 6238TIP3 H180223 9.886 0.613 7.539 -0.5368 0.0931 -0.5231 6238TIP3 H280224 9.922 0.553 7.673 3.3729 1.4402 -0.8259 6239TIP3 OH280225 5.062 5.685 0.333 0.0866 -0.3195 -0.0658 6239TIP3 H180226 5.082 5.740 0.409 -1.0800 -0.6891 0.5232 6239TIP3 H280227 5.051 5.597 0.369 -1.1522 -0.3830 -0.5651 6240TIP3 OH280228 4.207 10.609 3.145 -0.4275 -0.4866 -0.5121 6240TIP3 H180229 4.281 10.550 3.132 1.0816 1.2090 0.0175 6240TIP3 H280230 4.161 10.572 3.220 0.0907 -1.3721 -0.6150 6241TIP3 OH280231 11.981 1.115 9.401 0.0886 0.4639 0.8316 6241TIP3 H180232 12.029 1.193 9.372 0.0592 -0.0093 -0.6020 6241TIP3 H280233 11.942 1.080 9.320 -2.2449 0.5279 1.8488 6242TIP3 OH280234 7.556 7.330 8.726 -1.0202 -0.1638 0.6362 6242TIP3 H180235 7.609 7.266 8.772 -0.0049 -0.0878 -0.3846 6242TIP3 H280236 7.616 7.401 8.706 -1.3528 -0.3049 -1.0041 6243TIP3 OH280237 7.047 6.632 9.325 -0.5334 -0.0244 -0.0750 6243TIP3 H180238 7.117 6.609 9.265 -1.8172 -0.8234 -1.3282 6243TIP3 H280239 6.988 6.556 9.324 -0.6434 -0.0481 2.1675 6244TIP3 OH280240 0.361 1.384 8.927 0.2066 0.5893 0.0638 6244TIP3 H180241 0.449 1.348 8.935 0.1402 -0.0143 -1.5634 6244TIP3 H280242 0.307 1.309 8.900 -0.7093 1.0772 0.4802 6245TIP3 OH280243 0.177 7.199 1.236 -0.5157 0.5354 -0.1099 6245TIP3 H180244 0.112 7.253 1.281 -0.7147 -0.3294 0.6631 6245TIP3 H280245 0.144 7.110 1.245 0.1377 0.2124 -0.8140 6246TIP3 OH280246 3.948 0.329 2.588 -0.5555 -0.5867 -0.5187 6246TIP3 H180247 3.930 0.247 2.634 2.3562 -0.3870 1.2329 6246TIP3 H280248 4.002 0.303 2.514 0.5331 -0.2859 0.1467 6247TIP3 OH280249 3.469 10.863 0.148 0.6059 -0.4204 0.4408 6247TIP3 H180250 3.392 10.815 0.118 1.6449 -1.1289 -1.1843 6247TIP3 H280251 3.539 10.797 0.150 1.9229 0.8520 -1.2581 6248TIP3 OH280252 10.808 5.140 8.144 0.0789 0.6509 -0.5762 6248TIP3 H180253 10.744 5.069 8.150 0.9265 0.0022 1.4138 6248TIP3 H280254 10.879 5.115 8.204 1.7203 1.8572 -1.8927 6249TIP3 OH280255 4.141 9.321 2.804 0.6633 0.1653 0.9585 6249TIP3 H180256 4.091 9.371 2.740 0.0088 1.3855 2.3674 6249TIP3 H280257 4.217 9.290 2.755 -0.2334 0.3253 -0.6101 6250TIP3 OH280258 2.450 2.563 10.269 0.6237 -0.4031 -0.0109 6250TIP3 H180259 2.371 2.550 10.321 0.7452 -1.3070 -0.0264 6250TIP3 H280260 2.493 2.477 10.270 0.0868 -0.7585 -2.5010 6251TIP3 OH280261 8.738 0.499 1.593 0.0391 -0.2036 0.2475 6251TIP3 H180262 8.811 0.554 1.621 0.1000 -0.3108 0.2971 6251TIP3 H280263 8.660 0.551 1.614 0.1203 0.4141 -0.8577 6252TIP3 OH280264 6.420 10.197 8.958 -0.2469 -0.3947 -0.0169 6252TIP3 H180265 6.489 10.236 8.904 -1.2155 -0.7720 -1.6134 6252TIP3 H280266 6.460 10.120 8.996 0.3591 -0.3639 -0.5715 6253TIP3 OH280267 9.019 4.034 2.524 0.0493 -0.6576 -0.0731 6253TIP3 H180268 9.114 4.041 2.530 0.1209 -0.1752 -1.4294 6253TIP3 H280269 8.988 4.125 2.520 -0.4243 -0.8169 -0.1138 6254TIP3 OH280270 9.832 0.369 0.042 -0.0729 -0.2335 0.3695 6254TIP3 H180271 9.779 0.444 0.014 1.0146 0.1365 -0.7697 6254TIP3 H280272 9.894 0.355 11.038 0.5227 -1.4737 1.0996 6255TIP3 OH280273 1.162 9.796 0.740 0.1716 0.1509 0.0908 6255TIP3 H180274 1.187 9.864 0.803 1.1834 -0.3070 0.2059 6255TIP3 H280275 1.237 9.790 0.681 0.1082 -0.8770 0.0949 6256TIP3 OH280276 8.353 1.216 0.958 -0.5104 -0.2366 0.0198 6256TIP3 H180277 8.273 1.190 1.003 -1.9073 1.0733 -1.5553 6256TIP3 H280278 8.333 1.302 0.920 0.8703 -0.8131 -2.2313 6257TIP3 OH280279 0.819 3.530 0.439 0.7325 0.4689 0.0284 6257TIP3 H180280 0.861 3.483 0.511 2.1048 0.6480 -0.6277 6257TIP3 H280281 0.765 3.464 0.396 -0.0212 0.3352 1.1373 6258TIP3 OH280282 2.328 9.217 2.124 -0.8723 0.1678 -0.0242 6258TIP3 H180283 2.282 9.241 2.043 2.6677 -0.7592 -2.5630 6258TIP3 H280284 2.401 9.278 2.129 0.4178 -1.3723 1.0218 6259TIP3 OH280285 6.888 11.640 10.440 -0.1938 -0.0805 0.3729 6259TIP3 H180286 6.929 11.726 10.447 -0.8696 0.2523 0.3609 6259TIP3 H280287 6.949 11.588 10.388 0.4319 0.2579 0.7617 6260TIP3 OH280288 1.498 6.803 0.415 0.5180 0.4903 -0.5290 6260TIP3 H180289 1.536 6.749 0.484 -0.1658 1.8847 1.0147 6260TIP3 H280290 1.543 6.887 0.422 0.9124 0.4617 -2.2665 6261TIP3 OH280291 11.898 0.053 7.084 0.5002 0.5042 0.2827 6261TIP3 H180292 11.931 12.150 7.030 0.6553 1.6599 -1.2261 6261TIP3 H280293 11.828 0.092 7.033 -0.3842 0.7137 1.5998 6262TIP3 OH280294 3.099 9.804 0.182 -0.1057 0.0570 0.0342 6262TIP3 H180295 3.119 9.736 0.246 -0.0111 1.5073 1.6212 6262TIP3 H280296 3.017 9.843 0.212 -0.0656 0.7722 -0.7276 6263TIP3 OH280297 7.349 1.050 9.089 0.1677 -0.2111 -0.6018 6263TIP3 H180298 7.299 0.970 9.071 0.7963 -0.4186 -1.4572 6263TIP3 H280299 7.383 1.037 9.177 -0.8928 -0.2638 -0.1797 6264TIP3 OH280300 3.326 0.146 3.863 0.0392 -0.1315 -0.1766 6264TIP3 H180301 3.231 0.139 3.851 0.0643 -0.9559 -0.0028 6264TIP3 H280302 3.339 0.133 3.957 0.1685 2.1598 0.1711 6265TIP3 OH280303 5.242 11.429 3.041 0.0866 -0.4727 0.0710 6265TIP3 H180304 5.198 11.378 3.108 0.7907 0.6228 1.4211 6265TIP3 H280305 5.331 11.442 3.075 0.5771 -0.2060 -1.2398 6266TIP3 OH280306 7.450 0.982 2.743 -0.7156 -0.1571 0.2235 6266TIP3 H180307 7.356 0.984 2.762 -0.8941 -3.6665 0.3703 6266TIP3 H280308 7.491 0.977 2.830 -0.5707 -1.0796 0.1077 6267TIP3 OH280309 5.803 2.622 9.338 0.1072 -0.3149 0.1890 6267TIP3 H180310 5.899 2.622 9.339 0.1947 1.8459 -0.8594 6267TIP3 H280311 5.779 2.545 9.287 1.3027 -0.7340 0.2331 6268TIP3 OH280312 9.635 5.690 9.045 0.0323 -0.4687 0.0461 6268TIP3 H180313 9.652 5.606 9.001 -0.1288 0.3090 -1.5794 6268TIP3 H280314 9.651 5.756 8.978 1.3197 0.9118 1.6072 6269TIP3 OH280315 6.120 10.060 3.524 0.1899 0.2565 -0.2101 6269TIP3 H180316 6.081 10.014 3.598 0.5848 -2.7960 -1.7245 6269TIP3 H280317 6.185 10.000 3.489 0.0669 1.5636 -2.9939 6270TIP3 OH280318 6.115 0.453 0.990 0.2122 0.9202 0.7770 6270TIP3 H180319 6.152 0.540 0.978 -0.7435 1.8944 3.9261 6270TIP3 H280320 6.183 0.393 0.960 1.8112 2.7013 0.6633 6271TIP3 OH280321 0.623 4.190 7.507 -0.8703 -0.1806 0.5041 6271TIP3 H180322 0.570 4.176 7.429 -1.8250 -0.0381 1.1178 6271TIP3 H280323 0.694 4.248 7.478 -0.3341 -1.3471 -0.6066 6272TIP3 OH280324 3.287 1.069 3.097 -0.7111 -0.2910 -0.1034 6272TIP3 H180325 3.293 1.067 3.192 -2.5628 0.6939 0.0892 6272TIP3 H280326 3.193 1.067 3.079 -0.4849 1.4903 -1.8172 6273TIP3 OH280327 6.288 9.857 9.464 0.1586 -0.7029 -0.1740 6273TIP3 H180328 6.365 9.837 9.410 1.4260 -0.5112 1.4837 6273TIP3 H280329 6.214 9.850 9.404 1.5440 0.0636 -2.0875 6274TIP3 OH280330 8.726 2.983 1.995 -0.6026 0.3227 0.2681 6274TIP3 H180331 8.684 3.066 1.973 -0.7980 0.2341 0.3044 6274TIP3 H280332 8.774 2.958 1.917 -0.9965 0.1920 0.0622 6275TIP3 OH280333 11.188 6.072 9.541 0.0181 -0.0094 0.5094 6275TIP3 H180334 11.229 6.032 9.464 0.7212 -0.7711 1.2555 6275TIP3 H280335 11.235 6.154 9.554 -1.7852 1.4108 -1.3524 6276TIP3 OH280336 1.598 6.523 3.066 -0.2447 0.4227 -0.0857 6276TIP3 H180337 1.656 6.534 3.142 0.6992 1.0265 -0.8702 6276TIP3 H280338 1.619 6.598 3.010 1.0571 -1.4272 -2.2161 6277TIP3 OH280339 3.938 0.285 10.251 0.0197 -0.5691 -0.0790 6277TIP3 H180340 4.017 0.339 10.251 -0.7304 0.5475 0.0158 6277TIP3 H280341 3.905 0.291 10.161 -0.7306 0.1493 0.2268 6278TIP3 OH280342 9.289 11.320 2.514 -0.0135 0.0868 0.2435 6278TIP3 H180343 9.264 11.235 2.550 2.6807 -0.1263 1.8636 6278TIP3 H280344 9.291 11.306 2.419 -2.9165 -0.6130 0.1926 6279TIP3 OH280345 1.462 4.898 0.974 -0.2306 0.1756 0.2565 6279TIP3 H180346 1.555 4.886 0.958 -0.0480 1.2108 0.4344 6279TIP3 H280347 1.458 4.935 1.062 -1.0150 -2.5423 1.4724 6280TIP3 OH280348 6.293 9.559 2.068 -0.1802 -0.0633 0.0247 6280TIP3 H180349 6.322 9.546 1.977 -0.2654 -1.3333 0.1605 6280TIP3 H280350 6.276 9.470 2.100 2.6085 0.0727 2.2088 6281TIP3 OH280351 7.047 8.160 2.504 -0.3360 0.0251 0.0934 6281TIP3 H180352 7.073 8.138 2.593 0.1801 1.3845 0.3086 6281TIP3 H280353 7.054 8.256 2.500 1.8026 -0.1154 -2.0323 6282TIP3 OH280354 2.104 8.066 2.947 -0.7257 0.3111 0.4181 6282TIP3 H180355 2.031 8.106 2.900 -1.2956 1.8218 2.4597 6282TIP3 H280356 2.065 8.027 3.024 0.3847 -0.6619 0.5091 6283TIP3 OH280357 7.922 0.306 0.734 0.2331 0.4997 -0.5430 6283TIP3 H180358 7.972 0.366 0.789 1.7306 -1.6467 0.5966 6283TIP3 H280359 7.902 0.232 0.792 -2.8431 0.5016 -1.4673 6284TIP3 OH280360 10.102 6.396 0.644 0.0093 0.1497 -0.1736 6284TIP3 H180361 10.050 6.380 0.723 1.3062 2.8475 1.3994 6284TIP3 H280362 10.042 6.443 0.585 0.3066 2.7363 1.3996 6285TIP3 OH280363 3.356 5.030 0.618 0.1325 -0.3033 0.0307 6285TIP3 H180364 3.392 4.985 0.542 -0.0097 -0.7528 0.2243 6285TIP3 H280365 3.295 5.095 0.582 1.4896 0.8198 -0.3272 6286TIP3 OH280366 1.458 5.379 7.285 -0.5689 -0.2596 -0.6134 6286TIP3 H180367 1.498 5.293 7.299 -0.8241 -0.4618 -1.0951 6286TIP3 H280368 1.531 5.436 7.261 -0.5185 -0.5400 -1.1227 6287TIP3 OH280369 2.240 2.527 2.546 0.0414 -0.2680 -0.5142 6287TIP3 H180370 2.288 2.571 2.476 0.4013 1.5272 0.7685 6287TIP3 H280371 2.185 2.463 2.501 2.7183 -1.6356 -2.1503 6288TIP3 OH280372 3.689 4.726 0.516 0.0700 0.3080 0.3283 6288TIP3 H180373 3.607 4.677 0.521 -0.5741 1.4130 1.0683 6288TIP3 H280374 3.743 4.676 0.454 -1.1591 -0.4217 -0.1957 6289TIP3 OH280375 4.716 9.031 9.315 -0.2401 -0.7191 0.1212 6289TIP3 H180376 4.627 9.015 9.286 -0.3987 -0.7244 0.6080 6289TIP3 H280377 4.718 9.001 9.406 0.2499 -0.7024 0.1209 6290TIP3 OH280378 6.251 2.064 1.141 -0.4033 0.0158 -0.1403 6290TIP3 H180379 6.222 2.079 1.051 -0.9515 -0.4124 -0.0383 6290TIP3 H280380 6.261 1.969 1.147 -3.9901 -0.4357 1.3048 6291TIP3 OH280381 7.594 5.205 0.030 -0.4153 -0.2829 0.3838 6291TIP3 H180382 7.664 5.141 0.017 -0.4737 -0.2496 -0.0888 6291TIP3 H280383 7.514 5.157 0.011 -0.4486 -0.0261 -0.1303 6292TIP3 OH280384 6.659 11.934 10.516 0.0920 -0.8730 -0.3394 6292TIP3 H180385 6.659 11.975 10.602 2.6436 -1.8353 0.2150 6292TIP3 H280386 6.688 12.002 10.456 1.3668 -1.0202 0.0913 6293TIP3 OH280387 12.111 11.229 8.435 -0.0686 0.4518 -0.1464 6293TIP3 H180388 12.111 11.299 8.371 -0.0218 0.5615 -0.0276 6293TIP3 H280389 12.027 11.238 8.481 0.4742 1.2366 0.7402 6294TIP3 OH280390 8.422 0.227 3.079 0.4543 0.0064 -0.9303 6294TIP3 H180391 8.504 0.177 3.077 0.8685 0.6086 0.1223 6294TIP3 H280392 8.436 0.299 3.018 -0.0114 -0.9403 -2.1833 6295TIP3 OH280393 4.862 3.568 9.460 0.6309 0.1783 0.3480 6295TIP3 H180394 4.941 3.554 9.512 -0.5571 -3.6416 1.5102 6295TIP3 H280395 4.842 3.481 9.425 -0.8337 1.8052 -3.3760 6296TIP3 OH280396 0.702 2.651 3.636 0.4991 1.1267 0.2256 6296TIP3 H180397 0.792 2.670 3.611 0.8388 1.2389 1.4570 6296TIP3 H280398 0.710 2.594 3.713 -0.4823 0.6513 -0.0023 6297TIP3 OH280399 7.746 1.580 8.556 -0.5520 -0.4090 0.3975 6297TIP3 H180400 7.674 1.643 8.554 0.9470 1.6781 3.7954 6297TIP3 H280401 7.812 1.617 8.497 -0.7905 -0.3592 0.1585 6298TIP3 OH280402 8.142 3.618 1.923 0.2624 -0.4472 -0.2505 6298TIP3 H180403 8.204 3.591 1.855 -1.3708 0.8812 -2.4197 6298TIP3 H280404 8.066 3.561 1.911 -0.2924 0.2138 -0.0033 6299TIP3 OH280405 7.980 1.668 0.529 -0.7186 -0.2073 0.0595 6299TIP3 H180406 7.993 1.575 0.514 -1.2285 -0.4060 0.8081 6299TIP3 H280407 8.037 1.711 0.465 -0.4025 -1.0264 -0.2179 6300TIP3 OH280408 3.597 7.743 2.071 0.3855 -0.2593 0.2117 6300TIP3 H180409 3.523 7.683 2.081 1.5155 -1.5640 1.1661 6300TIP3 H280410 3.562 7.818 2.024 -0.9688 -1.8954 -1.5064 6301TIP3 OH280411 0.118 8.508 0.638 -0.2815 -0.0570 -0.3312 6301TIP3 H180412 0.032 8.522 0.600 -0.3326 1.3604 0.2475 6301TIP3 H280413 0.169 8.585 0.612 0.1615 0.1493 1.0773 6302TIP3 OH280414 1.663 7.743 1.793 0.0568 -0.9996 -0.3405 6302TIP3 H180415 1.730 7.716 1.730 1.5837 2.2889 -0.3538 6302TIP3 H280416 1.610 7.806 1.746 -0.9296 -1.0120 0.7093 6303TIP3 OH280417 11.102 6.391 3.188 0.4370 -0.2970 0.1993 6303TIP3 H180418 11.115 6.413 3.280 0.2973 -1.1734 0.4380 6303TIP3 H280419 11.025 6.334 3.187 0.5640 -0.4714 -0.4323 6304TIP3 OH280420 9.399 6.311 2.096 -0.3079 0.2067 0.2921 6304TIP3 H180421 9.473 6.315 2.035 -0.7922 -2.2162 -0.5832 6304TIP3 H280422 9.331 6.363 2.055 0.3624 1.0990 0.2871 6305TIP3 OH280423 11.061 1.697 8.643 -0.1147 0.9293 0.0259 6305TIP3 H180424 11.073 1.627 8.707 0.8419 -0.8487 -1.9286 6305TIP3 H280425 10.984 1.669 8.593 1.0193 0.5193 -1.5848 6306TIP3 OH280426 3.739 3.844 2.562 -0.7772 -0.5212 0.1391 6306TIP3 H180427 3.826 3.879 2.582 -0.4530 -0.3680 -1.4371 6306TIP3 H280428 3.689 3.859 2.642 0.5513 -0.3431 0.9800 6307TIP3 OH280429 9.783 0.036 3.660 0.3752 -0.5075 0.5197 6307TIP3 H180430 9.697 0.001 3.683 -2.0511 1.8292 -3.7365 6307TIP3 H280431 9.780 0.127 3.688 1.0414 -0.1499 -0.5178 6308TIP3 OH280432 11.644 2.543 10.262 -0.0383 -0.1500 -0.9964 6308TIP3 H180433 11.665 2.635 10.282 -0.9830 -0.2691 0.6878 6308TIP3 H280434 11.718 2.494 10.298 0.2820 -0.0955 -1.5618 6309TIP3 OH280435 7.211 12.076 1.268 -0.4528 -0.4520 -0.2012 6309TIP3 H180436 7.165 12.160 1.272 -0.5809 -0.3762 -2.3425 6309TIP3 H280437 7.197 12.037 1.354 -0.3801 1.7101 0.8507 6310TIP3 OH280438 8.080 1.120 0.977 0.0825 0.3387 -0.0176 6310TIP3 H180439 8.051 1.202 0.937 -0.7796 1.1983 2.2106 6310TIP3 H280440 8.009 1.058 0.960 0.6629 0.0430 -1.5632 6311TIP3 OH280441 6.092 11.686 2.707 0.4854 -0.2330 -0.0337 6311TIP3 H180442 6.087 11.684 2.611 1.4058 0.1128 -0.1034 6311TIP3 H280443 6.002 11.700 2.736 0.0155 -1.5550 -0.7992 6312TIP3 OH280444 3.586 7.013 1.731 0.3773 -0.1104 -0.0773 6312TIP3 H180445 3.533 6.944 1.772 -2.1630 -0.1302 -3.0700 6312TIP3 H280446 3.560 7.093 1.777 0.4891 -0.5984 0.8688 6313TIP3 OH280447 6.911 1.101 9.308 -0.2066 0.3368 0.2096 6313TIP3 H180448 6.828 1.111 9.356 0.2212 -0.4285 1.1260 6313TIP3 H280449 6.940 1.012 9.329 -0.0649 -0.0715 -1.5856 6314TIP3 OH280450 7.860 2.718 3.577 0.1338 0.0814 0.0671 6314TIP3 H180451 7.908 2.638 3.600 0.6387 -0.2987 -2.0477 6314TIP3 H280452 7.770 2.699 3.602 0.1586 -1.3805 -0.7859 6315TIP3 OH280453 2.396 10.934 10.961 0.1344 -0.2893 0.4757 6315TIP3 H180454 2.428 10.968 10.878 0.4716 -0.2218 0.6325 6315TIP3 H280455 2.376 10.842 10.943 1.5700 -0.6664 0.6814 6316TIP3 OH280456 3.207 12.143 10.371 -0.3238 0.1516 -0.6765 6316TIP3 H180457 3.165 0.013 10.448 0.7308 0.1872 -0.0950 6316TIP3 H280458 3.135 12.119 10.313 -1.1157 0.5039 0.1435 6317TIP3 OH280459 3.746 9.873 10.265 0.7378 0.1996 0.0240 6317TIP3 H180460 3.756 9.796 10.209 1.4230 0.0059 0.4038 6317TIP3 H280461 3.793 9.942 10.220 -0.0546 0.4583 -0.4222 6318TIP3 OH280462 4.096 3.982 0.631 0.2345 0.1398 -0.0481 6318TIP3 H180463 4.057 4.052 0.580 -0.0604 -1.0495 -1.5333 6318TIP3 H280464 4.190 3.998 0.626 0.1765 0.3444 -0.4842 6319TIP3 OH280465 6.133 6.805 10.832 0.3666 -0.0341 -0.0093 6319TIP3 H180466 6.050 6.760 10.849 0.7197 -0.6233 0.1957 6319TIP3 H280467 6.191 6.735 10.802 0.8956 0.3137 0.2090 6320TIP3 OH280468 4.712 11.036 10.336 -0.0679 -0.1719 -0.3073 6320TIP3 H180469 4.666 11.044 10.419 -0.2841 1.9201 -0.5567 6320TIP3 H280470 4.682 11.112 10.285 2.2765 0.2710 -1.1557 6321TIP3 OH280471 8.155 3.637 8.565 -0.1134 -0.0168 -0.2331 6321TIP3 H180472 8.171 3.569 8.500 1.0877 -0.9232 0.9497 6321TIP3 H280473 8.159 3.592 8.649 -1.8392 1.0770 0.5002 6322TIP3 OH280474 1.526 2.384 10.775 0.3569 -0.4076 -0.1018 6322TIP3 H180475 1.500 2.318 10.712 -0.9617 0.1417 -0.1691 6322TIP3 H280476 1.444 2.411 10.817 1.1678 -0.6635 1.7498 6323TIP3 OH280477 11.666 5.897 3.467 -0.2618 0.2951 0.3561 6323TIP3 H180478 11.729 5.824 3.466 -1.2006 -0.5513 -1.2075 6323TIP3 H280479 11.595 5.865 3.523 -1.8698 -1.1505 -2.3281 6324TIP3 OH280480 2.691 1.794 0.431 0.0682 -0.0848 -0.6019 6324TIP3 H180481 2.780 1.759 0.442 0.0004 -0.2201 -0.4832 6324TIP3 H280482 2.635 1.716 0.424 -0.3458 -0.0640 1.6266 6325TIP3 OH280483 2.977 8.951 9.141 -0.1119 -0.0235 -0.8085 6325TIP3 H180484 2.971 8.857 9.159 0.3080 0.5546 3.2071 6325TIP3 H280485 2.886 8.980 9.134 -0.2482 -0.6520 -1.8042 6326TIP3 OH280486 11.413 11.396 1.268 0.3350 0.3037 0.2766 6326TIP3 H180487 11.395 11.407 1.174 2.6218 0.8906 -0.1618 6326TIP3 H280488 11.437 11.484 1.298 3.4491 -0.4705 0.4326 6327TIP3 OH280489 11.808 3.883 1.193 -0.8936 -0.1477 0.1300 6327TIP3 H180490 11.780 3.806 1.143 -1.2471 0.7979 -1.1629 6327TIP3 H280491 11.884 3.852 1.243 -0.9184 -1.2905 -0.4954 6328TIP3 OH280492 3.059 9.187 2.080 0.0398 -0.3670 -0.4089 6328TIP3 H180493 3.037 9.093 2.074 -2.2347 -0.1631 2.4479 6328TIP3 H280494 3.129 9.191 2.145 -0.8738 -0.0218 0.5758 6329TIP3 OH280495 7.373 1.135 2.507 0.1377 0.1272 -0.1230 6329TIP3 H180496 7.384 1.078 2.583 0.4597 -1.4831 -1.3242 6329TIP3 H280497 7.298 1.099 2.460 0.2250 0.8169 -0.8202 6330TIP3 OH280498 4.554 3.146 0.590 -0.2385 -0.0665 0.2159 6330TIP3 H180499 4.531 3.084 0.521 1.0710 2.1412 -2.4151 6330TIP3 H280500 4.648 3.135 0.601 0.4278 2.6242 -1.7701 6331TIP3 OH280501 6.286 6.563 2.669 0.3535 -0.2007 -0.4697 6331TIP3 H180502 6.370 6.554 2.624 1.3083 -0.8265 1.3338 6331TIP3 H280503 6.305 6.617 2.746 -0.2167 -2.4813 1.4121 6332TIP3 OH280504 4.100 10.532 10.784 0.4182 0.2616 0.3346 6332TIP3 H180505 4.105 10.627 10.773 -0.0396 0.3473 0.8069 6332TIP3 H280506 4.175 10.497 10.735 0.5930 0.8661 0.1708 6333TIP3 OH280507 4.628 9.703 10.701 0.1862 0.3843 -0.2463 6333TIP3 H180508 4.554 9.754 10.666 1.7232 2.6571 -0.4136 6333TIP3 H280509 4.606 9.612 10.680 -2.2390 1.0244 -0.8617 6334TIP3 OH280510 0.048 5.215 9.589 -0.3071 0.3921 0.4092 6334TIP3 H180511 0.048 5.119 9.586 -0.5946 0.3709 0.9321 6334TIP3 H280512 12.143 5.237 9.647 -0.1945 0.9257 0.3514 6335TIP3 OH280513 9.280 8.586 7.096 0.2117 0.2592 0.2964 6335TIP3 H180514 9.351 8.603 7.033 0.2274 -2.3207 -0.5015 6335TIP3 H280515 9.324 8.578 7.180 0.7229 -0.1473 -0.0053 6336TIP3 OH280516 4.308 4.737 0.193 0.2285 0.0595 -0.1881 6336TIP3 H180517 4.307 4.708 0.102 0.5428 0.2491 -0.2553 6336TIP3 H280518 4.225 4.706 0.230 -0.2829 0.7231 -0.7683 6337TIP3 OH280519 10.884 8.885 0.005 0.4582 -0.1042 0.3041 6337TIP3 H180520 10.913 8.942 11.002 2.0090 -1.2514 -0.0447 6337TIP3 H280521 10.922 8.924 0.084 -1.5927 1.3950 0.6291 6338TIP3 OH280522 9.243 2.339 7.427 0.9559 -0.5996 -0.1465 6338TIP3 H180523 9.168 2.387 7.460 -0.2059 -0.7475 -2.3827 6338TIP3 H280524 9.213 2.248 7.422 1.0203 -0.5622 -1.6712 6339TIP3 OH280525 5.013 4.465 2.970 -0.1530 0.2240 -0.1861 6339TIP3 H180526 4.982 4.487 3.058 -0.1537 -1.3189 0.2199 6339TIP3 H280527 5.094 4.416 2.985 2.1338 3.3282 -1.1884 6340TIP3 OH280528 7.821 3.268 8.775 0.1292 -0.2788 0.4633 6340TIP3 H180529 7.767 3.230 8.706 1.9671 -1.1072 -0.5903 6340TIP3 H280530 7.817 3.362 8.761 2.6702 -0.4835 -2.6353 6341TIP3 OH280531 2.257 4.757 10.907 0.5058 0.2557 -0.0658 6341TIP3 H180532 2.320 4.814 10.950 0.3292 -0.0797 0.6680 6341TIP3 H280533 2.212 4.813 10.844 0.7387 0.7756 0.2292 6342TIP3 OH280534 5.806 6.750 0.517 -0.2636 0.1425 -0.5104 6342TIP3 H180535 5.871 6.716 0.456 -0.3917 -0.6244 -0.2323 6342TIP3 H280536 5.753 6.673 0.541 0.7089 0.1060 1.7216 6343TIP3 OH280537 10.247 4.382 0.617 -0.2223 0.0474 0.1901 6343TIP3 H180538 10.190 4.365 0.691 -0.0673 3.2799 1.1613 6343TIP3 H280539 10.333 4.399 0.656 -0.1930 2.0373 -0.6567 6344TIP3 OH280540 8.596 3.394 2.219 0.2599 0.3368 -0.0817 6344TIP3 H180541 8.585 3.437 2.135 -0.7666 -0.1752 -0.2272 6344TIP3 H280542 8.625 3.463 2.278 -1.1419 1.1959 -0.3578 6345TIP3 OH280543 10.802 10.451 10.190 0.4576 -0.2933 0.4308 6345TIP3 H180544 10.856 10.478 10.116 1.2876 -2.0483 0.3560 6345TIP3 H280545 10.864 10.414 10.253 -0.5922 -2.1685 0.4311 6346TIP3 OH280546 4.373 11.921 9.112 -0.0968 -0.2896 0.2749 6346TIP3 H180547 4.326 11.951 9.035 1.1069 -1.3328 -0.8983 6346TIP3 H280548 4.305 11.889 9.171 -0.8614 -3.0250 -1.9267 6347TIP3 OH280549 1.087 8.057 10.082 0.4048 -0.1883 0.2850 6347TIP3 H180550 1.048 8.139 10.113 -1.1082 -0.9591 0.4861 6347TIP3 H280551 1.108 8.073 9.990 -0.9859 0.0575 -0.0107 6348TIP3 OH280552 5.700 9.374 2.527 0.0307 -0.3205 0.3645 6348TIP3 H180553 5.650 9.443 2.484 -1.4318 -1.3497 0.3273 6348TIP3 H280554 5.649 9.353 2.606 -1.4007 -3.5275 -1.2224 6349TIP3 OH280555 1.037 2.994 1.256 0.1465 0.2016 -0.1884 6349TIP3 H180556 1.069 2.910 1.290 1.2988 0.2132 -1.1725 6349TIP3 H280557 0.974 2.970 1.189 -0.9562 0.1647 0.8295 6350TIP3 OH280558 1.301 9.725 7.736 -0.1382 0.0395 -0.4481 6350TIP3 H180559 1.311 9.810 7.780 -0.2670 1.1042 -2.3989 6350TIP3 H280560 1.352 9.665 7.791 2.1215 1.8576 -0.3773 6351TIP3 OH280561 7.752 3.383 10.584 -0.2574 -0.4447 -0.1956 6351TIP3 H180562 7.705 3.319 10.636 -0.8838 -0.3054 -0.5822 6351TIP3 H280563 7.697 3.462 10.586 -0.2127 -0.3859 -0.9254 6352TIP3 OH280564 3.330 5.211 10.217 -0.6303 -0.4883 0.3614 6352TIP3 H180565 3.246 5.178 10.247 -1.6144 -0.1934 -1.8877 6352TIP3 H280566 3.349 5.161 10.138 1.2250 -0.4107 0.7104 6353TIP3 OH280567 10.487 6.256 3.210 0.1806 0.3539 -0.1492 6353TIP3 H180568 10.491 6.180 3.152 2.2021 0.3761 -0.0993 6353TIP3 H280569 10.545 6.234 3.283 0.6277 1.8369 -0.0279 6354TIP3 OH280570 1.316 11.702 2.272 -0.0314 0.2881 0.3742 6354TIP3 H180571 1.287 11.680 2.184 0.5178 -0.6729 0.4170 6354TIP3 H280572 1.373 11.779 2.260 -0.9025 0.9051 0.0531 6355TIP3 OH280573 5.724 0.611 0.119 0.0911 0.5177 -0.8197 6355TIP3 H180574 5.742 0.538 0.178 2.8220 0.5978 -1.4104 6355TIP3 H280575 5.755 0.688 0.166 -2.9843 1.4514 -0.1029 6356TIP3 OH280576 2.516 11.253 0.753 -0.3158 0.4641 -0.0524 6356TIP3 H180577 2.575 11.260 0.828 1.2210 -1.6948 -0.9730 6356TIP3 H280578 2.433 11.223 0.790 0.7370 -1.6863 0.7514 6357TIP3 OH280579 7.097 2.718 8.687 0.1230 -0.4314 -0.4379 6357TIP3 H180580 7.062 2.782 8.625 0.9397 -1.0717 -1.6143 6357TIP3 H280581 7.103 2.765 8.770 1.5970 1.3509 -1.4739 6358TIP3 OH280582 3.052 11.343 0.501 -0.0048 0.1056 0.2329 6358TIP3 H180583 3.037 11.343 0.407 -2.0454 -0.1225 0.5128 6358TIP3 H280584 3.138 11.302 0.512 1.0159 1.6115 -1.5929 6359TIP3 OH280585 6.911 3.486 9.261 -0.0524 0.1134 0.2241 6359TIP3 H180586 6.838 3.471 9.322 0.5382 -0.2838 0.8555 6359TIP3 H280587 6.926 3.401 9.220 -0.0734 0.2414 -0.0509 6360TIP3 OH280588 7.764 0.664 2.903 0.5112 -0.3838 -0.1568 6360TIP3 H180589 7.700 0.680 2.833 -0.8246 1.1324 1.3130 6360TIP3 H280590 7.784 0.571 2.896 -2.0729 -0.9935 -0.5602 6361TIP3 OH280591 9.899 7.890 9.340 0.2588 0.3225 0.2458 6361TIP3 H180592 9.970 7.835 9.373 0.6125 0.2757 -0.5503 6361TIP3 H280593 9.875 7.850 9.256 0.0848 1.0074 -0.0425 6362TIP3 OH280594 11.270 7.974 11.013 0.7953 0.3708 -0.8266 6362TIP3 H180595 11.338 7.957 10.948 1.2332 0.0870 -0.3012 6362TIP3 H280596 11.190 7.938 10.974 0.9444 0.6794 -1.4358 6363TIP3 OH280597 3.220 11.124 10.529 -0.1354 -0.0131 0.1314 6363TIP3 H180598 3.157 11.184 10.568 -0.6455 -0.7293 0.4206 6363TIP3 H280599 3.237 11.059 10.597 1.9158 0.8601 0.5583 6364TIP3 OH280600 11.484 5.242 10.073 0.3684 0.6691 -0.0508 6364TIP3 H180601 11.547 5.210 10.008 1.1588 1.0226 0.5118 6364TIP3 H280602 11.417 5.174 10.078 1.3447 -0.3060 0.2150 6365TIP3 OH280603 6.563 3.216 9.086 0.1812 0.2559 -0.6089 6365TIP3 H180604 6.606 3.279 9.143 0.1442 -0.5395 0.3152 6365TIP3 H280605 6.470 3.237 9.092 -0.0184 -0.8510 0.9802 6366TIP3 OH280606 4.618 2.616 10.760 0.3685 0.3553 0.3672 6366TIP3 H180607 4.586 2.594 10.848 0.0570 2.1308 0.7246 6366TIP3 H280608 4.696 2.560 10.749 -0.6325 -1.2463 0.9951 6367TIP3 OH280609 2.448 0.015 3.143 -0.5775 -0.3670 0.5191 6367TIP3 H180610 2.455 0.076 3.070 1.3055 -0.4709 0.5818 6367TIP3 H280611 2.533 12.140 3.147 -0.1172 0.6218 3.6525 6368TIP3 OH280612 4.940 2.907 8.935 -0.1526 0.5678 0.7548 6368TIP3 H180613 4.922 3.000 8.952 0.1838 0.8091 -0.1613 6368TIP3 H280614 5.026 2.907 8.894 -1.1524 0.0925 -1.4897 6369TIP3 OH280615 6.494 11.645 8.207 0.8235 -0.5872 -0.6441 6369TIP3 H180616 6.469 11.563 8.248 1.1364 0.5289 1.9431 6369TIP3 H280617 6.416 11.701 8.216 0.3263 -0.7546 -3.0731 6370TIP3 OH280618 6.583 3.827 0.366 -0.0136 0.2984 -0.5444 6370TIP3 H180619 6.652 3.815 0.301 0.6249 0.7084 0.0417 6370TIP3 H280620 6.547 3.914 0.347 -1.6352 -0.6362 -2.0005 6371TIP3 OH280621 3.650 8.588 1.174 -0.4015 -0.1775 -0.0091 6371TIP3 H180622 3.676 8.661 1.118 -2.4832 -0.9578 -2.1832 6371TIP3 H280623 3.732 8.545 1.198 0.6370 0.8254 -1.5966 6372TIP3 OH280624 11.793 7.934 0.898 -0.1892 -0.1839 -0.2926 6372TIP3 H180625 11.700 7.925 0.919 -0.3596 1.1854 -0.4101 6372TIP3 H280626 11.826 7.844 0.896 -1.4212 -0.6588 0.1378 6373TIP3 OH280627 4.618 7.592 10.003 0.0445 -0.1298 0.2026 6373TIP3 H180628 4.600 7.650 9.930 2.6315 -1.2756 -1.5053 6373TIP3 H280629 4.595 7.505 9.970 -1.5419 -0.4156 1.8784 6374TIP3 OH280630 4.133 8.633 9.552 -0.2998 0.4880 -0.0098 6374TIP3 H180631 4.038 8.645 9.550 -0.3007 0.7354 1.2194 6374TIP3 H280632 4.148 8.567 9.619 0.5776 2.5170 1.9030 6375TIP3 OH280633 9.907 6.344 2.415 0.4270 0.2564 -0.1231 6375TIP3 H180634 9.878 6.425 2.458 -1.7796 -1.0791 1.0764 6375TIP3 H280635 9.880 6.356 2.323 -2.8408 -0.2665 0.6273 6376TIP3 OH280636 3.648 6.018 0.834 0.3740 0.0244 0.2875 6376TIP3 H180637 3.719 5.957 0.812 0.4698 -0.1463 1.0428 6376TIP3 H280638 3.599 5.973 0.903 -0.0703 0.4329 0.2372 6377TIP3 OH280639 11.934 8.190 1.396 -0.0423 0.3574 0.2152 6377TIP3 H180640 11.902 8.118 1.341 -2.4608 1.5886 -0.1311 6377TIP3 H280641 11.990 8.241 1.338 0.1092 -0.1710 -0.1123 6378TIP3 OH280642 10.087 1.896 2.783 -0.4136 0.1889 -0.0373 6378TIP3 H180643 10.183 1.894 2.776 -0.2126 -2.1463 2.0613 6378TIP3 H280644 10.056 1.862 2.699 0.6593 -0.2166 -0.2836 6379TIP3 OH280645 10.317 6.128 8.359 -0.5172 0.3086 0.3986 6379TIP3 H180646 10.270 6.211 8.360 -2.0336 -0.3246 -3.2819 6379TIP3 H280647 10.267 6.070 8.417 -1.6077 0.9289 0.0892 6380TIP3 OH280648 11.377 6.872 0.352 0.4143 -0.3217 0.2361 6380TIP3 H180649 11.337 6.888 0.438 1.2492 -2.0651 0.9755 6380TIP3 H280650 11.332 6.934 0.294 -0.6017 0.4725 1.7918 6381TIP3 OH280651 7.298 1.185 10.360 -0.4243 0.1931 0.7710 6381TIP3 H180652 7.209 1.159 10.335 0.1620 -0.9114 -0.2595 6381TIP3 H280653 7.348 1.103 10.359 1.0520 1.0538 -0.6671 6382TIP3 OH280654 8.266 1.512 2.757 -0.3305 0.0402 1.3713 6382TIP3 H180655 8.176 1.505 2.724 -0.3838 0.7612 1.3467 6382TIP3 H280656 8.256 1.546 2.846 -0.1256 -0.7957 1.7292 6383TIP3 OH280657 0.616 1.712 8.805 0.0463 0.1698 0.2540 6383TIP3 H180658 0.521 1.717 8.822 0.0128 0.0091 0.1182 6383TIP3 H280659 0.635 1.790 8.754 0.0548 0.3934 0.5901 6384TIP3 OH280660 2.060 6.839 10.889 -0.5669 0.1318 0.1135 6384TIP3 H180661 1.983 6.783 10.902 -0.6501 0.5627 1.6158 6384TIP3 H280662 2.025 6.923 10.862 -0.6696 0.4727 1.2773 6385TIP3 OH280663 5.769 8.959 1.215 0.1548 0.1380 -0.6608 6385TIP3 H180664 5.785 8.903 1.291 0.6525 0.4311 -0.5469 6385TIP3 H280665 5.760 9.047 1.252 0.7354 0.3327 -0.9670 6386TIP3 OH280666 7.439 2.673 3.264 -0.7275 -0.2424 0.2913 6386TIP3 H180667 7.489 2.650 3.185 0.7378 0.0809 1.0892 6386TIP3 H280668 7.384 2.596 3.280 -0.8184 -0.4329 -0.8786 6387TIP3 OH280669 11.593 0.538 11.053 -0.2807 -0.2749 -0.6503 6387TIP3 H180670 11.659 0.469 11.049 0.3514 0.1585 1.2800 6387TIP3 H280671 11.512 0.496 11.025 -0.1696 -2.1784 1.6237 6388TIP3 OH280672 7.414 9.051 0.903 -0.2967 0.5305 0.2254 6388TIP3 H180673 7.346 9.041 0.836 -0.7582 0.7582 0.6576 6388TIP3 H280674 7.494 9.017 0.862 -0.5434 0.8137 -0.4938 6389TIP3 OH280675 9.914 1.932 9.687 -0.6343 0.0136 0.0383 6389TIP3 H180676 9.992 1.976 9.720 -0.1770 0.8919 -2.0481 6389TIP3 H280677 9.843 1.964 9.743 0.2656 0.4600 0.9375 6390TIP3 OH280678 2.351 6.836 0.625 -0.2217 0.2569 -0.8559 6390TIP3 H180679 2.396 6.902 0.573 -0.1718 1.0875 0.2056 6390TIP3 H280680 2.261 6.836 0.592 0.4446 -1.2886 -2.8638 6391TIP3 OH280681 1.354 7.775 7.474 1.4899 -0.3353 -0.4671 6391TIP3 H180682 1.328 7.846 7.416 3.2179 -0.3910 -1.3652 6391TIP3 H280683 1.399 7.713 7.417 0.4903 -1.9194 0.3905 6392TIP3 OH280684 2.478 7.818 8.371 -0.1950 0.9695 0.2468 6392TIP3 H180685 2.533 7.772 8.435 1.7304 -1.1470 -2.6265 6392TIP3 H280686 2.534 7.888 8.338 -0.6274 1.1370 -0.1386 6393TIP3 OH280687 6.575 0.749 3.197 -0.1371 -1.0049 0.0117 6393TIP3 H180688 6.546 0.826 3.148 0.8565 -0.5044 0.1860 6393TIP3 H280689 6.614 0.783 3.277 -1.0877 -1.7861 0.8379 6394TIP3 OH280690 0.893 8.159 0.064 0.6338 -0.0186 -0.3434 6394TIP3 H180691 0.902 8.075 0.110 2.3262 0.6880 0.7282 6394TIP3 H280692 0.865 8.220 0.132 -0.5202 0.3133 -1.1049 6395TIP3 OH280693 0.059 4.204 1.682 -0.1380 0.2085 -0.5830 6395TIP3 H180694 0.037 4.179 1.592 -2.4656 -1.7978 0.4358 6395TIP3 H280695 12.165 4.274 1.703 0.3424 0.6096 -0.4764 6396TIP3 OH280696 11.851 5.842 7.595 0.1864 0.5737 -0.2884 6396TIP3 H180697 11.924 5.800 7.549 0.8013 0.9628 0.3098 6396TIP3 H280698 11.824 5.913 7.538 -0.4273 -0.2135 -1.0008 6397TIP3 OH280699 10.573 7.851 8.483 -0.2104 0.7133 0.4542 6397TIP3 H180700 10.664 7.826 8.470 -0.2225 -0.9856 3.0439 6397TIP3 H280701 10.523 7.788 8.431 0.0204 -0.0386 1.1318 6398TIP3 OH280702 2.398 4.120 1.862 0.1364 -0.4312 -0.3100 6398TIP3 H180703 2.318 4.138 1.911 -1.0890 0.7487 -2.5923 6398TIP3 H280704 2.381 4.155 1.774 2.7393 -1.1681 -1.1975 6399TIP3 OH280705 9.544 5.629 1.246 0.3121 -0.4176 -0.4240 6399TIP3 H180706 9.456 5.601 1.224 0.1658 -0.4133 0.1309 6399TIP3 H280707 9.571 5.684 1.173 -0.2378 -0.2241 -0.4852 6400TIP3 OH280708 8.955 6.345 0.375 -0.1253 0.2511 0.1461 6400TIP3 H180709 8.900 6.413 0.337 -1.1756 -0.1320 0.9248 6400TIP3 H280710 8.945 6.270 0.316 0.8140 0.6559 -0.5597 6401TIP3 OH280711 6.712 11.303 8.541 -0.5268 -0.5481 -0.3636 6401TIP3 H180712 6.685 11.311 8.449 2.6528 0.8086 -1.3107 6401TIP3 H280713 6.751 11.216 8.547 -1.4311 -0.9441 -0.0533 6402TIP3 OH280714 1.630 2.470 9.894 -0.3039 0.4875 -0.0930 6402TIP3 H180715 1.631 2.555 9.850 0.3763 1.3509 1.5128 6402TIP3 H280716 1.657 2.489 9.984 2.0464 -1.6960 -0.2085 6403TIP3 OH280717 11.798 3.381 7.998 -0.2564 0.3377 -0.2531 6403TIP3 H180718 11.888 3.362 8.025 0.2699 -0.9948 -2.6229 6403TIP3 H280719 11.752 3.298 8.010 -1.8176 1.4965 2.8650 6404TIP3 OH280720 7.158 9.103 1.697 -0.1790 -0.5196 -0.0925 6404TIP3 H180721 7.105 9.028 1.669 -0.2220 -0.0288 -1.3871 6404TIP3 H280722 7.106 9.180 1.671 0.7471 -0.0406 -0.5814 6405TIP3 OH280723 5.710 2.988 0.677 0.1797 0.1310 0.0494 6405TIP3 H180724 5.652 3.051 0.636 1.1336 0.9159 -0.1500 6405TIP3 H280725 5.798 3.017 0.652 0.6873 -0.6054 0.9121 6406TIP3 OH280726 3.553 4.246 1.207 0.6001 -0.2470 0.5532 6406TIP3 H180727 3.615 4.285 1.268 -0.1493 0.7078 0.7316 6406TIP3 H280728 3.479 4.220 1.262 -0.3327 1.1474 0.0254 6407TIP3 OH280729 11.420 9.517 9.387 0.0115 0.0302 -0.1230 6407TIP3 H180730 11.478 9.558 9.452 1.3034 -1.6726 -0.1519 6407TIP3 H280731 11.468 9.522 9.305 0.2428 -1.5449 -0.1171 6408TIP3 OH280732 6.483 9.395 0.961 0.6065 0.3115 -0.1687 6408TIP3 H180733 6.471 9.317 0.907 -0.4519 0.6122 -0.3871 6408TIP3 H280734 6.395 9.430 0.973 1.1030 1.7974 -0.5648 6409TIP3 OH280735 0.088 11.187 8.660 -0.4296 -0.4371 0.0476 6409TIP3 H180736 0.071 11.099 8.694 -2.8317 -0.0780 -0.0417 6409TIP3 H280737 0.018 11.202 8.596 0.4649 1.2045 -0.6277 6410TIP3 OH280738 7.944 4.065 8.475 0.1242 0.1311 -0.1450 6410TIP3 H180739 7.896 4.109 8.545 0.0190 1.5872 -1.0855 6410TIP3 H280740 8.009 4.129 8.447 1.7262 -1.2971 0.1630 6411TIP3 OH280741 11.710 7.587 0.079 0.5203 -0.1790 -0.6378 6411TIP3 H180742 11.764 7.572 0.002 0.2067 2.2154 -1.4077 6411TIP3 H280743 11.627 7.621 0.044 -0.0497 -0.1286 0.7068 6412TIP3 OH280744 7.941 0.675 0.401 0.4683 0.5181 -0.1658 6412TIP3 H180745 8.004 0.711 0.339 0.2326 0.7112 -0.2938 6412TIP3 H280746 7.941 0.737 0.474 0.3552 0.5697 -0.2096 6413TIP3 OH280747 1.952 1.372 7.650 -0.0149 0.0526 -0.0740 6413TIP3 H180748 1.966 1.461 7.682 -0.9937 0.8948 -1.8267 6413TIP3 H280749 1.872 1.344 7.694 1.1959 -0.6625 1.7790 6414TIP3 OH280750 5.200 9.572 2.164 0.1080 0.3371 0.1421 6414TIP3 H180751 5.129 9.596 2.103 -0.6952 -2.1991 -0.0243 6414TIP3 H280752 5.258 9.516 2.113 1.3201 0.9858 0.7749 6415TIP3 OH280753 0.282 8.644 2.123 0.2243 0.5119 -0.3286 6415TIP3 H180754 0.348 8.686 2.068 -0.1614 0.9827 -0.4401 6415TIP3 H280755 0.218 8.713 2.139 -0.2997 0.0242 -0.3168 6416TIP3 OH280756 2.089 10.472 8.163 0.0217 -0.1602 -0.2302 6416TIP3 H180757 2.086 10.545 8.101 2.9649 0.1445 -0.1471 6416TIP3 H280758 2.151 10.500 8.230 1.0373 -2.5939 -0.0473 6417TIP3 OH280759 2.025 1.962 1.914 -0.2087 0.1943 0.4651 6417TIP3 H180760 2.082 1.885 1.920 1.3448 1.3668 2.0412 6417TIP3 H280761 2.061 2.013 1.842 -1.6797 -0.8255 -1.0564 6418TIP3 OH280762 5.349 9.266 2.409 0.5455 -0.0676 -0.3762 6418TIP3 H180763 5.399 9.221 2.478 2.1247 2.2299 0.0794 6418TIP3 H280764 5.416 9.300 2.350 -0.7312 -0.6117 -2.2307 6419TIP3 OH280765 2.316 9.963 8.604 -0.0012 0.3065 0.2366 6419TIP3 H180766 2.222 9.943 8.604 0.1259 -0.4568 -1.2636 6419TIP3 H280767 2.336 9.981 8.512 1.2741 0.7164 0.5826 6420TIP3 OH280768 8.507 11.786 1.732 -0.9031 0.6501 -0.1183 6420TIP3 H180769 8.598 11.793 1.706 -0.3585 0.0872 1.5124 6420TIP3 H280770 8.460 11.844 1.671 0.6966 1.9537 -0.1821 6421TIP3 OH280771 4.663 2.694 10.266 0.6952 -0.2386 0.0227 6421TIP3 H180772 4.698 2.777 10.234 -0.4507 0.6106 0.8538 6421TIP3 H280773 4.622 2.653 10.190 -0.7168 1.0471 0.0607 6422TIP3 OH280774 6.164 1.628 8.779 -0.1586 0.3514 -0.0743 6422TIP3 H180775 6.102 1.685 8.826 -1.3818 0.2903 -1.5232 6422TIP3 H280776 6.248 1.644 8.822 -0.7513 2.1250 0.5422 6423TIP3 OH280777 0.907 3.296 1.987 0.3856 -0.4824 0.1812 6423TIP3 H180778 0.899 3.257 1.900 0.0820 -0.3291 0.1395 6423TIP3 H280779 0.988 3.259 2.022 1.9419 1.3780 -1.1951 6424TIP3 OH280780 4.161 10.367 0.822 0.1701 -0.2745 0.1222 6424TIP3 H180781 4.217 10.370 0.899 1.7013 1.5909 -0.9791 6424TIP3 H280782 4.216 10.399 0.750 -1.2780 -1.6559 -1.7244 6425TIP3 OH280783 6.035 11.017 8.134 0.0467 0.3977 -0.3353 6425TIP3 H180784 6.003 10.986 8.049 1.1039 1.4292 -1.1351 6425TIP3 H280785 5.988 11.099 8.148 2.3612 2.0521 -1.6313 6426TIP3 OH280786 9.253 1.762 1.479 0.0226 -0.0519 0.6787 6426TIP3 H180787 9.182 1.711 1.440 -0.3567 0.1648 1.0808 6426TIP3 H280788 9.322 1.762 1.412 -0.0190 -0.9783 0.6172 6427TIP3 OH280789 11.608 4.198 8.761 -0.1915 0.1416 0.8188 6427TIP3 H180790 11.671 4.238 8.701 -2.2186 2.4279 0.0621 6427TIP3 H280791 11.626 4.239 8.845 1.6583 -1.9612 1.5538 6428TIP3 OH280792 6.704 8.738 8.801 -0.2707 -0.3267 0.3497 6428TIP3 H180793 6.717 8.782 8.717 -0.1842 -1.0230 -0.0077 6428TIP3 H280794 6.787 8.750 8.848 0.6297 -2.0699 -0.6771 6429TIP3 OH280795 2.651 2.678 3.570 -1.0932 -0.1087 -0.4911 6429TIP3 H180796 2.573 2.629 3.593 -1.9972 0.5997 -1.9561 6429TIP3 H280797 2.719 2.612 3.559 -2.1465 -1.0139 -1.8744 6430TIP3 OH280798 0.996 2.728 8.669 0.3816 0.3719 -0.4729 6430TIP3 H180799 1.029 2.710 8.580 -0.5288 2.3263 -1.2653 6430TIP3 H280800 0.952 2.647 8.695 2.4761 -0.9791 -0.9095 6431TIP3 OH280801 9.090 8.940 8.693 -0.3167 -0.4025 -0.1301 6431TIP3 H180802 9.079 9.033 8.713 2.4236 0.5922 -2.4825 6431TIP3 H280803 9.118 8.901 8.776 -3.0637 0.4348 1.3157 6432TIP3 OH280804 4.534 11.115 10.568 -0.1428 0.2393 0.7887 6432TIP3 H180805 4.581 11.139 10.648 1.1782 0.0408 0.1048 6432TIP3 H280806 4.500 11.198 10.534 -0.5838 0.3411 1.4657 6433TIP3 OH280807 9.584 1.147 3.925 0.3055 -0.0342 -0.7708 6433TIP3 H180808 9.615 1.218 3.868 -0.1683 -0.7675 -1.9992 6433TIP3 H280809 9.526 1.096 3.869 -0.9376 -0.2601 0.6783 6434TIP3 OH280810 9.595 11.880 3.576 -0.0904 -1.1148 0.8504 6434TIP3 H180811 9.576 11.968 3.608 -0.6034 -1.3618 1.2290 6434TIP3 H280812 9.515 11.853 3.531 -0.1599 -1.6268 1.2690 6435TIP3 OH280813 1.694 4.958 8.692 0.2337 0.4595 -0.5108 6435TIP3 H180814 1.725 5.046 8.713 -1.4094 1.2025 -1.0385 6435TIP3 H280815 1.685 4.915 8.777 -1.6791 1.7919 0.0175 6436TIP3 OH280816 11.307 10.699 8.047 0.3076 -0.3692 -0.4343 6436TIP3 H180817 11.225 10.738 8.078 1.1485 1.4173 -0.3754 6436TIP3 H280818 11.374 10.730 8.107 1.2206 -0.8368 -1.1777 6437TIP3 OH280819 7.726 7.623 2.478 -0.3628 -0.3585 0.1747 6437TIP3 H180820 7.635 7.639 2.504 0.1686 0.1540 1.8284 6437TIP3 H280821 7.722 7.540 2.429 -1.8143 0.0603 -0.4740 6438TIP3 OH280822 11.706 1.625 2.919 0.2619 -0.1935 0.2821 6438TIP3 H180823 11.788 1.650 2.961 -0.3503 1.1257 0.7619 6438TIP3 H280824 11.684 1.540 2.956 1.8474 -1.0026 -0.5274 6439TIP3 OH280825 2.476 6.567 0.083 0.3528 -0.7568 0.4884 6439TIP3 H180826 2.434 6.543 11.067 0.0984 1.5940 -0.1148 6439TIP3 H280827 2.404 6.569 0.146 -0.1569 1.1767 -0.0941 6440TIP3 OH280828 7.266 5.912 9.531 -0.7073 0.6495 0.2509 6440TIP3 H180829 7.316 5.994 9.533 -1.5202 1.1548 0.0298 6440TIP3 H280830 7.305 5.860 9.601 0.0771 1.0703 0.1392 6441TIP3 OH280831 9.395 7.857 10.492 0.2941 0.4051 -0.0195 6441TIP3 H180832 9.409 7.929 10.554 0.1092 1.4656 -1.1448 6441TIP3 H280833 9.418 7.895 10.407 0.6669 -1.0378 -0.5904 6442TIP3 OH280834 9.304 10.136 8.907 0.7120 -0.3435 0.9007 6442TIP3 H180835 9.376 10.192 8.932 0.6418 -0.1923 0.7676 6442TIP3 H280836 9.299 10.070 8.976 0.3835 0.1878 1.3949 6443TIP3 OH280837 9.134 3.504 7.905 -0.7425 -0.1833 -0.3162 6443TIP3 H180838 9.165 3.567 7.840 1.8468 -1.3792 -0.3823 6443TIP3 H280839 9.112 3.557 7.982 0.2230 0.9251 -0.7730 6444TIP3 OH280840 9.378 8.585 0.452 0.3438 0.1595 -0.4185 6444TIP3 H180841 9.299 8.532 0.465 -0.0754 0.8282 -0.2009 6444TIP3 H280842 9.390 8.587 0.357 0.0404 0.1380 -0.4575 6445TIP3 OH280843 11.481 11.977 2.491 -0.5824 -0.0150 0.6684 6445TIP3 H180844 11.388 11.973 2.468 -0.3399 -0.3480 -0.2816 6445TIP3 H280845 11.499 11.894 2.534 -0.0935 -1.1901 -1.6576 6446TIP3 OH280846 9.441 3.305 3.386 -0.6245 -0.4395 0.4010 6446TIP3 H180847 9.351 3.338 3.387 -0.1395 1.0063 -0.0394 6446TIP3 H280848 9.436 3.223 3.337 -1.0528 2.0865 -4.5114 6447TIP3 OH280849 5.229 10.659 1.582 0.2908 0.1832 0.3104 6447TIP3 H180850 5.282 10.611 1.519 -0.4849 -0.3845 0.0776 6447TIP3 H280851 5.200 10.737 1.535 0.6291 0.3257 0.3325 6448TIP3 OH280852 2.151 3.230 9.266 1.1946 0.1314 -0.2064 6448TIP3 H180853 2.113 3.205 9.350 0.4500 -0.9054 -0.8291 6448TIP3 H280854 2.219 3.294 9.289 0.8340 0.0697 1.1498 6449TIP3 OH280855 11.843 11.576 0.115 0.2028 0.4369 -0.3886 6449TIP3 H180856 11.900 11.649 0.092 -1.0665 1.8631 0.8791 6449TIP3 H280857 11.786 11.609 0.184 -0.3343 -1.7921 0.3295 6450TIP3 OH280858 8.863 8.294 0.585 -0.3332 0.0954 -0.6472 6450TIP3 H180859 8.791 8.349 0.554 1.6930 1.5997 -3.0093 6450TIP3 H280860 8.841 8.206 0.555 -1.4446 0.4254 -0.8279 6451TIP3 OH280861 8.154 8.625 1.998 0.0164 -0.2870 0.5993 6451TIP3 H180862 8.077 8.661 2.042 0.4247 0.7364 0.5133 6451TIP3 H280863 8.220 8.694 2.005 0.5469 -0.6754 -0.3489 6452TIP3 OH280864 4.198 10.889 2.483 -0.4838 0.0992 0.3819 6452TIP3 H180865 4.227 10.980 2.486 2.2122 -0.6823 0.7391 6452TIP3 H280866 4.275 10.840 2.455 -2.0858 -2.0164 -0.5997 6453TIP3 OH280867 0.047 2.190 0.026 -0.1156 -0.5914 0.7359 6453TIP3 H180868 12.145 2.133 0.058 -0.8264 -1.2865 -1.8816 6453TIP3 H280869 0.085 2.142 11.020 -0.9363 2.3795 -1.7876 6454TIP3 OH280870 3.651 9.505 0.518 0.2856 -0.3571 0.2912 6454TIP3 H180871 3.575 9.536 0.468 0.7100 2.3219 1.1032 6454TIP3 H280872 3.618 9.495 0.607 0.6373 -0.1023 0.4554 6455TIP3 OH280873 5.829 8.480 1.744 0.7336 0.0459 0.1082 6455TIP3 H180874 5.871 8.436 1.671 -0.3398 1.7919 -1.6728 6455TIP3 H280875 5.897 8.536 1.781 0.7749 0.6930 -0.9040 6456TIP3 OH280876 10.256 8.920 7.737 0.6459 -0.2072 0.3993 6456TIP3 H180877 10.196 8.873 7.679 -0.4933 -0.0110 1.4051 6456TIP3 H280878 10.311 8.852 7.775 -0.7747 -0.7245 1.5906 6457TIP3 OH280879 4.464 0.061 3.900 -0.6307 0.1391 -0.0917 6457TIP3 H180880 4.399 0.096 3.961 -0.4963 -1.6165 1.1269 6457TIP3 H280881 4.545 0.106 3.924 -0.4395 -0.9711 1.5220 6458TIP3 OH280882 7.309 8.551 9.613 -0.3049 0.4454 0.2473 6458TIP3 H180883 7.369 8.532 9.685 -0.4981 -0.6314 0.1468 6458TIP3 H280884 7.349 8.624 9.566 0.4652 0.3269 0.7017 6459TIP3 OH280885 6.215 10.780 2.325 -0.6650 -0.1403 -0.4989 6459TIP3 H180886 6.149 10.735 2.273 -0.7686 0.8673 -1.2851 6459TIP3 H280887 6.238 10.857 2.272 -0.3765 0.6247 0.7025 6460TIP3 OH280888 0.339 3.514 9.212 -0.1994 -0.6093 0.1735 6460TIP3 H180889 0.286 3.458 9.156 -0.2011 -0.6892 0.2554 6460TIP3 H280890 0.355 3.592 9.160 1.1039 -1.3215 -0.5478 6461TIP3 OH280891 11.843 0.300 0.330 -0.1174 0.0373 -0.5701 6461TIP3 H180892 11.920 0.280 0.382 -0.9488 0.0324 0.7134 6461TIP3 H280893 11.846 0.238 0.257 0.0306 -1.3512 0.5723 6462TIP3 OH280894 3.422 11.478 1.970 -0.3635 -0.1397 -0.0049 6462TIP3 H180895 3.387 11.389 1.970 -1.4763 0.2720 0.1710 6462TIP3 H280896 3.344 11.534 1.970 0.3016 0.8412 1.3655 6463TIP3 OH280897 0.939 8.962 11.002 0.0778 0.3578 0.3899 6463TIP3 H180898 1.031 8.968 10.975 0.9964 -1.8372 2.7048 6463TIP3 H280899 0.918 9.049 11.035 0.2352 1.8474 -2.9694 6464TIP3 OH280900 12.150 3.900 0.997 -0.4153 -0.0538 0.3690 6464TIP3 H180901 12.142 3.806 1.015 1.8946 -0.5414 -0.7397 6464TIP3 H280902 12.099 3.913 0.917 0.6284 -0.7599 -0.4442 6465TIP3 OH280903 7.823 1.833 9.258 0.3105 -0.2053 -0.0244 6465TIP3 H180904 7.827 1.881 9.341 2.6342 1.3514 -0.9283 6465TIP3 H280905 7.914 1.819 9.234 -0.3011 -2.6939 -1.2242 6466TIP3 OH280906 3.199 9.096 1.664 -0.1065 0.4666 0.1087 6466TIP3 H180907 3.232 9.006 1.654 -3.6963 -0.9175 -0.8942 6466TIP3 H280908 3.230 9.123 1.750 1.5377 -1.5124 0.2210 6467TIP3 OH280909 1.900 7.808 8.889 0.2005 -0.1245 0.0656 6467TIP3 H180910 1.891 7.899 8.917 0.2483 0.5847 -2.0438 6467TIP3 H280911 1.843 7.759 8.948 -2.4963 1.7210 -0.8024 6468TIP3 OH280912 2.068 7.820 8.663 0.1490 0.1568 -0.6128 6468TIP3 H180913 2.153 7.809 8.705 -0.2704 0.0820 0.2543 6468TIP3 H280914 2.005 7.798 8.732 -0.7012 4.2530 0.1673 6469TIP3 OH280915 6.569 9.181 9.598 0.1990 0.4642 -0.1386 6469TIP3 H180916 6.497 9.231 9.636 -0.5876 1.1352 -2.3124 6469TIP3 H280917 6.613 9.243 9.540 1.2572 -0.4900 -0.3896 6470TIP3 OH280918 3.340 1.568 1.521 0.3173 -0.0905 -0.5363 6470TIP3 H180919 3.363 1.656 1.552 0.6022 0.0701 -1.1927 6470TIP3 H280920 3.247 1.574 1.501 0.6533 0.5451 -2.1105 6471TIP3 OH280921 11.639 2.123 8.442 0.1821 -0.3017 0.2505 6471TIP3 H180922 11.575 2.178 8.396 -0.6626 -0.7124 0.9124 6471TIP3 H280923 11.594 2.039 8.455 0.7802 -0.5308 0.9009 6472TIP3 OH280924 2.147 11.032 8.288 -0.5325 -0.5200 -0.1622 6472TIP3 H180925 2.082 11.058 8.353 2.9807 1.9298 2.7305 6472TIP3 H280926 2.139 11.098 8.219 -0.9981 -0.1541 0.2338 6473TIP3 OH280927 7.231 6.531 10.490 -0.3224 -0.6002 -0.3333 6473TIP3 H180928 7.206 6.485 10.570 2.3364 0.3558 1.1658 6473TIP3 H280929 7.160 6.592 10.473 -0.2321 0.3260 2.2807 6474TIP3 OH280930 7.381 2.245 4.159 0.6212 0.2356 0.8006 6474TIP3 H180931 7.402 2.297 4.237 1.4635 0.9526 0.1191 6474TIP3 H280932 7.459 2.192 4.145 1.2500 1.4793 -0.6216 6475TIP3 OH280933 5.900 10.664 8.494 0.1835 0.0641 -0.4935 6475TIP3 H180934 5.924 10.649 8.403 -0.7296 2.9107 -1.2982 6475TIP3 H280935 5.950 10.741 8.520 -0.8137 0.2761 0.8810 6476TIP3 OH280936 3.770 10.813 1.027 0.4762 -0.0409 -0.2381 6476TIP3 H180937 3.801 10.889 1.076 -0.8229 -0.7179 1.7247 6476TIP3 H280938 3.731 10.850 0.947 0.3659 1.3065 0.4180 6477TIP3 OH280939 1.864 4.068 9.476 0.4184 0.2454 0.4106 6477TIP3 H180940 1.952 4.074 9.514 0.7927 0.7904 -0.5096 6477TIP3 H280941 1.844 4.157 9.448 0.5236 -0.2626 -1.4277 6478TIP3 OH280942 2.511 0.672 3.620 -0.2032 -0.4085 -0.0720 6478TIP3 H180943 2.496 0.645 3.711 0.1905 1.6440 0.6651 6478TIP3 H280944 2.509 0.768 3.624 0.4872 -0.2803 -2.1299 6479TIP3 OH280945 7.395 7.978 9.795 0.1966 -0.2696 0.1119 6479TIP3 H180946 7.473 8.009 9.841 -0.7429 3.5497 -0.4941 6479TIP3 H280947 7.324 7.991 9.858 -0.7205 2.4040 -1.3353 6480TIP3 OH280948 5.515 1.322 2.033 0.2235 -0.3468 -0.1459 6480TIP3 H180949 5.557 1.239 2.010 -0.1653 -0.8549 0.9045 6480TIP3 H280950 5.563 1.388 1.983 0.2149 -1.2485 -1.3972 6481TIP3 OH280951 0.713 7.204 0.199 0.5784 -0.6229 -0.4368 6481TIP3 H180952 0.758 7.201 0.114 2.0225 0.3581 0.2447 6481TIP3 H280953 0.784 7.198 0.263 -0.5954 -3.1552 0.7738 6482TIP3 OH280954 9.635 5.848 10.972 0.2159 -0.1716 0.4526 6482TIP3 H180955 9.671 5.812 10.891 0.5698 -1.2384 1.0605 6482TIP3 H280956 9.577 5.779 11.004 -2.0250 1.2747 -0.2161 6483TIP3 OH280957 5.645 5.274 1.031 -0.2447 0.1389 0.1791 6483TIP3 H180958 5.636 5.183 1.005 1.0592 -0.4356 1.5940 6483TIP3 H280959 5.615 5.324 0.955 -3.0866 -1.4131 0.1380 6484TIP3 OH280960 6.880 3.974 10.084 -0.4287 -0.3920 -0.0865 6484TIP3 H180961 6.888 3.892 10.133 -1.8387 -0.1850 0.5236 6484TIP3 H280962 6.970 4.007 10.079 -0.0816 -1.0693 1.2296 6485TIP3 OH280963 11.270 4.153 10.885 -0.6179 0.0982 0.2802 6485TIP3 H180964 11.342 4.154 10.948 -1.1763 -0.3834 0.9426 6485TIP3 H280965 11.200 4.104 10.929 -0.8840 -0.5949 -0.8696 6486TIP3 OH280966 6.342 9.883 9.023 0.1659 0.9533 0.1748 6486TIP3 H180967 6.333 9.880 8.928 3.0712 -0.2798 -0.1403 6486TIP3 H280968 6.297 9.805 9.054 -1.2547 1.6304 -0.0671 6487TIP3 OH280969 2.506 1.828 9.091 0.1954 -0.0134 0.2150 6487TIP3 H180970 2.473 1.754 9.142 0.1332 0.2182 0.5170 6487TIP3 H280971 2.528 1.791 9.006 0.6912 -0.4930 0.5409 6488TIP3 OH280972 0.274 3.266 9.106 0.7273 0.5331 0.4236 6488TIP3 H180973 0.305 3.207 9.037 1.0426 -0.7666 1.6513 6488TIP3 H280974 0.203 3.316 9.064 1.2033 0.0915 -0.9656 6489TIP3 OH280975 9.973 4.716 3.364 -0.0404 0.5016 -0.4954 6489TIP3 H180976 9.949 4.708 3.272 1.9451 1.3090 -1.1408 6489TIP3 H280977 9.917 4.786 3.397 -1.9174 -0.8771 -0.6063 6490TIP3 OH280978 4.375 7.493 9.833 0.1570 -0.1957 -0.1536 6490TIP3 H180979 4.340 7.424 9.889 1.5813 -0.0459 0.9962 6490TIP3 H280980 4.414 7.447 9.759 -1.0709 -0.4447 -0.6674 6491TIP3 OH280981 9.142 4.311 2.091 0.7586 0.2440 0.2070 6491TIP3 H180982 9.051 4.318 2.064 0.4903 1.3123 1.2914 6491TIP3 H280983 9.192 4.317 2.010 -0.1115 0.1171 -0.3513 6492TIP3 OH280984 3.498 9.042 8.882 -0.0045 -0.1287 -0.4046 6492TIP3 H180985 3.408 9.067 8.861 -0.2371 0.0936 0.7841 6492TIP3 H280986 3.492 8.998 8.967 0.6698 -2.4500 -1.4672 6493TIP3 OH280987 3.453 11.443 0.320 0.0312 -0.2779 0.6562 6493TIP3 H180988 3.469 11.517 0.379 1.8531 -0.4907 0.4939 6493TIP3 H280989 3.483 11.367 0.369 1.3414 -0.4925 -0.4266 6494TIP3 OH280990 4.116 5.596 5.273 0.1295 -0.3136 0.1233 6494TIP3 H180991 4.076 5.575 5.357 -1.2620 0.3297 -0.3553 6494TIP3 H280992 4.190 5.653 5.295 -0.9107 0.8090 0.8603 6495TIP3 OH280993 8.512 3.064 8.375 0.2774 0.4834 -0.5844 6495TIP3 H180994 8.512 3.159 8.379 0.3290 0.5302 -1.3765 6495TIP3 H280995 8.604 3.039 8.379 0.2920 0.4968 -0.8068 6496TIP3 OH280996 2.539 8.220 0.142 1.0706 0.0235 0.2869 6496TIP3 H180997 2.601 8.213 0.069 1.0376 1.1841 0.1192 6496TIP3 H280998 2.515 8.313 0.143 -0.2704 -0.3126 0.6849 6497TIP3 OH280999 9.839 1.401 10.512 0.6496 -0.3184 0.1086 6497TIP3 H181000 9.771 1.442 10.564 -0.3054 -0.2831 -1.1264 6497TIP3 H281001 9.860 1.320 10.558 0.3991 0.0926 0.9541 6498TIP3 OH281002 9.375 3.904 3.999 -0.2190 0.1332 -0.4839 6498TIP3 H181003 9.421 3.959 4.062 0.4239 -0.1318 -0.7195 6498TIP3 H281004 9.415 3.817 4.009 -0.5420 -0.0569 -0.8160 6499TIP3 OH281005 9.301 3.228 8.964 -0.2310 0.2639 -0.1197 6499TIP3 H181006 9.228 3.287 8.945 -0.8791 -0.5297 -0.1685 6499TIP3 H281007 9.379 3.281 8.949 -0.7538 0.6000 -1.9159 6500TIP3 OH281008 6.051 4.437 9.143 -0.8137 -0.0094 0.3743 6500TIP3 H181009 6.135 4.447 9.099 -1.1778 -1.0929 -0.6207 6500TIP3 H281010 5.991 4.495 9.094 -1.3616 -1.6704 -1.0525 6501TIP3 OH281011 11.845 8.855 7.648 -0.3086 -0.1172 0.1068 6501TIP3 H181012 11.911 8.791 7.675 -0.2172 -0.8164 -1.6652 6501TIP3 H281013 11.764 8.805 7.642 -1.3146 0.9032 3.1176 6502TIP3 OH281014 5.655 5.398 10.526 -0.3774 0.1397 -0.6982 6502TIP3 H181015 5.714 5.420 10.598 -0.1077 -1.1580 -0.4936 6502TIP3 H281016 5.569 5.391 10.568 -0.6895 1.9806 -0.9875 6503TIP3 OH281017 11.457 1.686 10.768 -0.9664 0.5976 0.0582 6503TIP3 H181018 11.412 1.717 10.689 -0.8923 0.1040 -0.1761 6503TIP3 H281019 11.550 1.694 10.747 -0.9347 -0.8457 -0.4298 6504TIP3 OH281020 7.403 11.824 2.255 -0.0404 -0.8823 -0.0342 6504TIP3 H181021 7.381 11.842 2.346 0.1016 0.1107 -0.1800 6504TIP3 H281022 7.323 11.789 2.216 -1.6683 2.9734 -0.6560 6505TIP3 OH281023 4.609 0.888 7.837 -0.4996 -0.2576 -0.2202 6505TIP3 H181024 4.613 0.798 7.803 -1.9822 -1.0057 1.4116 6505TIP3 H281025 4.559 0.936 7.772 -1.1114 -1.0374 -0.3460 6506TIP3 OH281026 0.728 8.635 8.545 -0.2896 -0.3069 0.3083 6506TIP3 H181027 0.654 8.650 8.604 -0.0694 -0.7754 0.7094 6506TIP3 H281028 0.804 8.628 8.603 0.0410 -0.0448 -0.0830 6507TIP3 OH281029 4.334 6.223 10.153 0.1683 -0.2145 -0.3157 6507TIP3 H181030 4.241 6.205 10.142 -0.0545 0.8133 -0.2100 6507TIP3 H281031 4.370 6.142 10.189 -1.1090 0.0963 1.8554 6508TIP3 OH281032 1.995 6.128 1.653 0.1432 -0.1422 -0.1876 6508TIP3 H181033 2.088 6.147 1.661 -0.4135 1.9803 2.4268 6508TIP3 H281034 1.981 6.050 1.707 0.6104 -1.5101 -1.9570 6509TIP3 OH281035 10.317 6.024 0.268 -0.3745 0.3457 -0.3408 6509TIP3 H181036 10.323 5.932 0.292 -0.8969 0.2488 -0.5626 6509TIP3 H281037 10.398 6.063 0.301 0.8810 -0.6033 -2.1281 6510TIP3 OH281038 5.688 4.285 9.155 0.7513 0.2311 0.3254 6510TIP3 H181039 5.628 4.253 9.223 -0.8596 -0.3425 -1.2678 6510TIP3 H281040 5.734 4.206 9.126 0.8296 0.3321 0.1790 6511TIP3 OH281041 3.931 12.042 7.337 0.3123 -0.1453 -0.0567 6511TIP3 H181042 3.916 12.036 7.243 -2.6803 -0.1112 0.3070 6511TIP3 H281043 3.876 11.973 7.375 0.3378 0.7557 1.7325 6512TIP3 OH281044 5.958 10.281 2.235 0.5648 -0.3342 0.1362 6512TIP3 H181045 5.871 10.256 2.266 0.3712 0.6537 0.4266 6512TIP3 H281046 6.011 10.290 2.314 0.6341 0.1255 0.0451 6513TIP3 OH281047 7.396 3.406 3.933 0.4500 0.4488 0.0726 6513TIP3 H181048 7.460 3.472 3.906 1.5596 0.5606 2.6660 6513TIP3 H281049 7.323 3.417 3.872 1.6246 2.3829 -1.0964 6514TIP3 OH281050 5.685 0.124 3.422 0.9070 -0.2823 0.1707 6514TIP3 H181051 5.633 0.116 3.502 1.8249 0.5932 0.8764 6514TIP3 H281052 5.682 0.037 3.382 0.8636 -0.8698 1.4278 6515TIP3 OH281053 5.866 11.178 4.003 -0.1116 0.7444 0.5862 6515TIP3 H181054 5.878 11.171 4.098 -0.6074 0.4080 0.6314 6515TIP3 H281055 5.824 11.096 3.978 1.0302 0.3486 -0.1056 6516TIP3 OH281056 11.965 5.500 8.432 -0.3001 -0.0292 -0.6250 6516TIP3 H181057 11.992 5.544 8.513 -3.3396 -0.7557 0.9253 6516TIP3 H281058 12.018 5.420 8.429 0.6666 0.5668 0.0026 6517TIP3 OH281059 4.552 9.463 10.533 -0.0282 0.1414 -0.3855 6517TIP3 H181060 4.457 9.453 10.540 0.0726 -0.3105 0.3613 6517TIP3 H281061 4.566 9.491 10.443 -0.8438 -0.1094 -0.5984 6518TIP3 OH281062 9.160 5.990 3.366 -0.0015 0.3784 0.3862 6518TIP3 H181063 9.123 6.013 3.280 3.0395 0.7304 -0.9531 6518TIP3 H281064 9.084 5.965 3.418 -2.0545 0.6590 -2.2283 6519TIP3 OH281065 3.434 12.104 9.588 0.1214 -0.0948 -0.1726 6519TIP3 H181066 3.362 12.107 9.651 -1.0523 -0.8112 -1.4316 6519TIP3 H281067 3.512 12.091 9.642 -0.7755 -0.1370 1.1703 6520TIP3 OH281068 9.897 2.651 0.857 -0.1387 -0.0733 0.0934 6520TIP3 H181069 9.838 2.606 0.796 -0.4215 1.3400 -0.7491 6520TIP3 H281070 9.982 2.649 0.814 -0.3211 0.8536 -0.3455 6521TIP3 OH281071 3.012 10.932 8.371 -0.3386 -1.1464 -0.5364 6521TIP3 H181072 3.048 10.844 8.358 -2.1023 -1.6405 -2.9619 6521TIP3 H281073 2.993 10.962 8.282 -0.3411 1.4628 0.2859 6522TIP3 OH281074 5.065 6.293 9.075 -0.0768 0.2444 -0.3918 6522TIP3 H181075 5.132 6.354 9.107 0.0205 -0.3859 0.6158 6522TIP3 H281076 4.983 6.324 9.115 0.2624 -1.3745 1.6694 6523TIP3 OH281077 11.799 0.393 0.951 -0.4011 -0.0031 0.3903 6523TIP3 H181078 11.872 0.349 0.994 -2.2087 0.1773 3.9660 6523TIP3 H281079 11.830 0.483 0.939 -0.1208 0.1846 2.2582 6524TIP3 OH281080 4.204 7.768 1.264 -0.0491 -0.4386 0.1039 6524TIP3 H181081 4.157 7.685 1.260 0.3634 -0.7145 0.8814 6524TIP3 H281082 4.257 7.762 1.343 -0.9537 1.0759 0.8455 6525TIP3 OH281083 7.959 11.376 8.082 0.5145 -0.5357 0.4545 6525TIP3 H181084 7.900 11.407 8.151 0.6344 -1.1524 0.8441 6525TIP3 H281085 7.939 11.283 8.074 0.6273 -0.5019 -0.2211 6526TIP3 OH281086 6.760 0.066 0.766 0.0547 -0.3858 -0.4895 6526TIP3 H181087 6.713 12.151 0.779 0.2330 -0.3793 0.2258 6526TIP3 H281088 6.824 0.069 0.836 0.4986 0.0544 -0.9021 6527TIP3 OH281089 1.816 7.720 11.067 0.7121 -0.3049 -0.9521 6527TIP3 H181090 1.896 7.761 11.035 1.0022 -0.7888 -0.8552 6527TIP3 H281091 1.813 7.635 11.023 0.3895 -0.3994 -0.7524 6528TIP3 OH281092 8.385 8.475 10.885 0.6767 0.5784 0.4445 6528TIP3 H181093 8.306 8.524 10.906 0.5352 -0.5501 2.9286 6528TIP3 H281094 8.457 8.536 10.899 0.4382 0.4717 2.3873 6529TIP3 OH281095 4.023 6.910 10.889 -0.3817 0.2073 0.3337 6529TIP3 H181096 4.038 6.932 10.981 -3.7259 -0.1481 1.0774 6529TIP3 H281097 4.002 6.816 10.890 -1.1045 0.3400 -0.6765 6530TIP3 OH281098 7.023 7.991 2.106 0.0676 0.5201 -0.0110 6530TIP3 H181099 7.054 7.936 2.178 -0.7488 0.2955 0.1798 6530TIP3 H281100 7.033 8.081 2.138 0.4681 0.4491 0.0652 6531TIP3 OH281101 1.221 1.944 0.754 -0.1836 -0.3355 0.2122 6531TIP3 H181102 1.153 2.006 0.780 -1.3798 -1.9270 1.0346 6531TIP3 H281103 1.178 1.885 0.693 1.4156 0.6354 -1.9715 6532TIP3 OH281104 9.334 4.709 10.184 0.2157 0.0324 -0.3455 6532TIP3 H181105 9.255 4.751 10.149 0.0380 -0.9699 -1.2119 6532TIP3 H281106 9.316 4.698 10.277 0.7957 2.9956 0.2174 6533TIP3 OH281107 8.910 11.371 1.797 -0.2719 -0.0763 -0.1023 6533TIP3 H181108 9.004 11.381 1.814 -0.4569 1.8107 0.0353 6533TIP3 H281109 8.890 11.440 1.734 -1.8216 0.4657 0.9283 6534TIP3 OH281110 10.468 0.633 8.412 0.1911 -0.0284 0.0793 6534TIP3 H181111 10.440 0.556 8.462 2.2756 -1.0001 -0.1684 6534TIP3 H281112 10.411 0.703 8.443 -0.1441 -1.1187 2.1079 6535TIP3 OH281113 5.803 8.996 8.280 0.5925 -0.0512 -0.7745 6535TIP3 H181114 5.770 9.019 8.366 0.0766 -0.6004 -0.8184 6535TIP3 H281115 5.863 8.924 8.295 0.3251 -0.3043 -0.8896 6536TIP3 OH281116 4.479 6.985 2.762 -0.3393 -0.3137 0.2873 6536TIP3 H181117 4.463 7.044 2.836 -1.5777 0.5050 -0.5965 6536TIP3 H281118 4.562 6.941 2.784 0.3370 1.3372 1.2352 6537TIP3 OH281119 11.466 6.226 1.348 0.2455 0.4140 -0.2118 6537TIP3 H181120 11.447 6.138 1.381 0.8706 0.2266 -0.3472 6537TIP3 H281121 11.389 6.249 1.296 -0.6126 0.5889 1.0949 6538TIP3 OH281122 0.384 6.346 2.034 0.1942 -0.4061 -0.0884 6538TIP3 H181123 0.390 6.261 1.990 -0.0508 -0.0591 -0.8030 6538TIP3 H281124 0.299 6.380 2.010 -0.4121 -0.6724 1.5478 6539TIP3 OH281125 11.243 2.077 1.760 0.5070 0.1571 -0.5409 6539TIP3 H181126 11.252 2.030 1.843 0.8442 -0.5729 -0.9796 6539TIP3 H281127 11.300 2.154 1.769 -2.0495 2.0122 1.2043 6540TIP3 OH281128 2.708 9.045 1.414 0.4955 0.1753 0.2562 6540TIP3 H181129 2.742 9.091 1.490 -0.7265 -0.3331 1.1290 6540TIP3 H281130 2.756 8.962 1.412 0.4321 0.1336 0.5371 6541TIP3 OH281131 9.544 0.128 2.352 -0.0334 0.8208 -0.2340 6541TIP3 H181132 9.599 0.182 2.296 -1.2384 3.5205 1.0074 6541TIP3 H281133 9.487 0.190 2.397 -1.2241 -1.4793 1.6689 6542TIP3 OH281134 4.889 10.067 4.033 0.1076 0.1013 0.1238 6542TIP3 H181135 4.984 10.054 4.033 0.4470 1.3043 -3.7848 6542TIP3 H281136 4.875 10.147 3.981 -3.0750 -1.1402 -1.2328 6543TIP3 OH281137 11.053 4.102 0.966 -0.3607 -0.0966 0.1962 6543TIP3 H181138 11.095 4.043 0.904 -0.3269 0.0703 0.0601 6543TIP3 H281139 11.023 4.045 1.037 -1.1489 -0.4104 -0.3694 6544TIP3 OH281140 5.217 6.823 0.403 -0.2007 -0.3429 0.1385 6544TIP3 H181141 5.214 6.904 0.453 -0.0539 0.0652 -0.5021 6544TIP3 H281142 5.125 6.800 0.388 -0.2710 0.7746 -1.3551 6545TIP3 OH281143 4.566 2.925 10.992 0.3023 -0.0606 0.3583 6545TIP3 H181144 4.564 2.873 0.004 -0.6610 -0.9955 -0.2443 6545TIP3 H281145 4.549 2.861 10.922 -2.9283 1.2908 -0.2778 6546TIP3 OH281146 8.397 0.847 8.650 -0.0792 0.2029 0.1946 6546TIP3 H181147 8.355 0.765 8.624 -0.2946 0.5194 -0.4691 6546TIP3 H281148 8.487 0.839 8.618 -0.7414 1.2295 -2.1123 6547TIP3 OH281149 10.634 1.571 2.362 0.4028 0.3615 0.2829 6547TIP3 H181150 10.560 1.623 2.330 0.0078 0.1958 0.9001 6547TIP3 H281151 10.666 1.524 2.285 -1.9493 -1.7802 0.4758 6548TIP3 OH281152 3.768 1.285 0.679 0.2978 0.4185 -0.2957 6548TIP3 H181153 3.853 1.282 0.723 -0.5930 0.1545 1.4993 6548TIP3 H281154 3.770 1.211 0.618 1.7885 1.1368 -1.1950 6549TIP3 OH281155 2.264 8.523 2.278 0.5009 0.0855 -0.3930 6549TIP3 H181156 2.330 8.554 2.216 0.6159 0.1930 -0.2179 6549TIP3 H281157 2.241 8.601 2.329 0.9328 -0.1490 0.1828 6550TIP3 OH281158 4.115 8.340 1.510 -0.6752 0.3273 -0.1667 6550TIP3 H181159 4.034 8.293 1.492 -0.9173 -0.0237 1.6324 6550TIP3 H281160 4.131 8.391 1.431 -1.6047 -1.0657 -1.3057 6551TIP3 OH281161 7.454 4.786 0.512 0.3115 0.0410 0.6052 6551TIP3 H181162 7.527 4.725 0.520 1.6664 1.2521 -1.4601 6551TIP3 H281163 7.493 4.873 0.524 -0.9724 0.6647 0.4364 6552TIP3 OH281164 10.842 1.273 2.330 0.5542 -0.0146 0.3784 6552TIP3 H181165 10.912 1.208 2.337 -0.5984 -1.3284 0.2934 6552TIP3 H281166 10.854 1.312 2.244 1.1530 -0.2527 0.3453 6553TIP3 OH281167 10.849 4.428 2.962 0.3137 -0.1294 0.3512 6553TIP3 H181168 10.872 4.352 3.015 2.4156 -1.2504 -1.9709 6553TIP3 H281169 10.933 4.472 2.945 -0.5140 1.1428 -0.6193 6554TIP3 OH281170 11.220 4.574 9.645 -0.1563 -0.5787 -0.0395 6554TIP3 H181171 11.155 4.641 9.668 0.0001 -0.2775 -0.4673 6554TIP3 H281172 11.289 4.622 9.599 0.3917 -0.8884 0.4369 6555TIP3 OH281173 2.731 5.755 10.710 0.1748 -0.2087 0.5028 6555TIP3 H181174 2.725 5.670 10.755 0.1979 -1.2880 -1.4377 6555TIP3 H281175 2.737 5.733 10.617 1.6092 1.8922 0.0364 6556TIP3 OH281176 7.691 0.024 2.420 0.1359 0.3354 -0.1868 6556TIP3 H181177 7.683 0.016 2.515 2.1180 1.3625 0.1348 6556TIP3 H281178 7.705 12.103 2.389 0.6206 0.1105 0.6450 6557TIP3 OH281179 7.437 7.253 1.113 -0.6533 0.3402 -0.0631 6557TIP3 H181180 7.353 7.210 1.133 -0.6499 0.5984 0.5240 6557TIP3 H281181 7.414 7.344 1.097 -0.4249 0.5288 0.6393 6558TIP3 OH281182 3.718 0.401 2.835 -0.4748 -0.6001 0.2745 6558TIP3 H181183 3.696 0.460 2.763 0.3405 -1.7713 -0.9969 6558TIP3 H281184 3.659 0.427 2.906 0.4167 2.2876 0.1021 6559TIP3 OH281185 4.793 7.003 7.908 -0.0157 -0.1563 -0.2583 6559TIP3 H181186 4.743 6.940 7.856 0.9402 0.4025 -1.9385 6559TIP3 H281187 4.814 7.074 7.847 4.0083 -0.9980 -0.1173 6560TIP3 OH281188 2.032 0.736 10.086 -0.1976 -0.1305 0.0455 6560TIP3 H181189 2.055 0.818 10.130 -1.8703 0.6316 -0.4437 6560TIP3 H281190 1.975 0.691 10.148 -0.4920 -0.2401 -0.3041 6561TIP3 OH281191 11.374 8.686 9.284 0.2615 0.2710 -0.1086 6561TIP3 H181192 11.285 8.719 9.273 0.9379 2.8996 1.3297 6561TIP3 H281193 11.363 8.594 9.308 -2.0096 0.3300 -0.7362 6562TIP3 OH281194 4.028 5.513 2.150 0.4286 0.0900 -0.6322 6562TIP3 H181195 4.095 5.483 2.089 -0.4319 -1.3707 -0.9022 6562TIP3 H281196 4.008 5.602 2.122 3.3159 1.2116 0.4039 6563TIP3 OH281197 10.444 7.531 0.224 0.3779 0.6097 0.5502 6563TIP3 H181198 10.429 7.512 0.317 2.4115 -0.6530 0.6695 6563TIP3 H281199 10.510 7.468 0.197 0.3067 1.3952 -1.6077 6564TIP3 OH281200 6.517 4.353 1.123 -0.2737 -0.3167 -0.2067 6564TIP3 H181201 6.429 4.376 1.092 -0.1334 -0.1135 -0.4629 6564TIP3 H281202 6.575 4.389 1.056 -0.0413 -1.2820 -0.5357 6565TIP3 OH281203 2.857 10.987 0.443 -0.0633 0.5614 -0.0300 6565TIP3 H181204 2.864 11.073 0.485 0.1604 -0.1434 1.4735 6565TIP3 H281205 2.947 10.954 0.443 0.1097 0.9182 -2.0015 6566TIP3 OH281206 2.832 8.778 1.475 0.2844 0.0943 0.0835 6566TIP3 H181207 2.859 8.811 1.561 -0.9375 0.3292 0.4002 6566TIP3 H281208 2.912 8.743 1.436 0.7001 -0.8809 1.7060 6567TIP3 OH281209 0.059 7.919 1.030 -0.6304 0.1567 -0.6053 6567TIP3 H181210 0.016 7.906 1.114 -1.4832 1.1212 -0.8766 6567TIP3 H281211 0.136 7.972 1.051 -0.9238 0.5248 -0.4502 6568TIP3 OH281212 2.303 1.359 0.829 -0.6327 -0.2999 0.1215 6568TIP3 H181213 2.341 1.347 0.742 -0.3418 1.5667 -0.0480 6568TIP3 H281214 2.209 1.367 0.813 -0.8392 -2.1879 0.2461 6569TIP3 OH281215 8.037 11.199 10.621 -0.3258 0.2969 0.2971 6569TIP3 H181216 8.102 11.247 10.569 0.2672 -0.4611 0.3360 6569TIP3 H281217 8.005 11.131 10.562 -1.6510 1.1240 0.0186 6570TIP3 OH281218 11.687 7.058 8.046 0.6564 0.0411 -0.1105 6570TIP3 H181219 11.602 7.017 8.032 0.4374 0.7490 -0.9243 6570TIP3 H281220 11.726 7.009 8.118 0.4627 -1.7071 -1.1343 6571TIP3 OH281221 6.801 6.786 9.936 -0.9328 -0.0287 0.1895 6571TIP3 H181222 6.893 6.762 9.931 -0.9280 -0.3157 1.3193 6571TIP3 H281223 6.754 6.703 9.946 -1.3785 0.0663 -0.9508 6572TIP3 OH281224 0.245 10.370 9.972 -0.1228 -0.5656 0.1009 6572TIP3 H181225 0.290 10.390 10.053 -0.8635 -0.8764 0.6045 6572TIP3 H281226 0.152 10.381 9.993 -0.2666 0.9013 -1.1426 6573TIP3 OH281227 10.125 10.211 10.649 -0.3717 0.3019 -0.5653 6573TIP3 H181228 10.070 10.145 10.606 -0.0909 1.0624 -2.1586 6573TIP3 H281229 10.081 10.294 10.632 0.6862 0.8032 -0.9347 6574TIP3 OH281230 5.103 11.839 10.943 0.1153 0.3597 0.0696 6574TIP3 H181231 5.169 11.772 10.927 1.3883 1.6997 -0.5600 6574TIP3 H281232 5.098 11.889 10.861 -0.6953 1.1193 0.5527 6575TIP3 OH281233 1.662 3.853 1.392 -0.2922 0.4262 -0.7038 6575TIP3 H181234 1.581 3.862 1.342 -0.5154 -0.5251 -0.5321 6575TIP3 H281235 1.672 3.937 1.437 -1.0817 0.6110 -0.8681 6576TIP3 OH281236 4.286 2.343 2.460 -0.7018 -0.2542 0.1100 6576TIP3 H181237 4.212 2.294 2.426 -0.0705 -0.1414 -1.5205 6576TIP3 H281238 4.264 2.435 2.443 0.7045 -0.2954 -2.5110 6577TIP3 OH281239 0.479 4.737 7.561 0.4405 0.2289 0.5627 6577TIP3 H181240 0.566 4.774 7.548 0.3756 0.6191 1.2095 6577TIP3 H281241 0.468 4.733 7.656 0.1187 -0.6884 0.5042 6578TIP3 OH281242 0.827 0.353 0.260 -0.0554 -0.6033 0.6051 6578TIP3 H181243 0.775 0.295 0.316 -1.8044 0.4451 0.1516 6578TIP3 H281244 0.765 0.385 0.194 1.1952 0.6714 -0.0110 6579TIP3 OH281245 8.393 11.298 9.136 -0.2368 -0.6735 0.5387 6579TIP3 H181246 8.405 11.204 9.149 1.2095 -0.5517 0.2803 6579TIP3 H281247 8.467 11.338 9.182 -1.0962 0.3764 1.0618 6580TIP3 OH281248 9.591 12.123 7.876 0.5234 0.3618 -0.1192 6580TIP3 H181249 9.535 12.110 7.799 -0.5223 0.2704 0.6275 6580TIP3 H281250 9.680 12.106 7.844 -0.0089 -0.9944 -1.0134 6581TIP3 OH281251 1.876 5.829 0.078 -0.7206 -0.3057 0.3609 6581TIP3 H181252 1.812 5.816 0.149 -2.0016 -1.7968 -0.9867 6581TIP3 H281253 1.824 5.865 0.006 0.2842 -0.0931 -0.2709 6582TIP3 OH281254 2.472 9.331 8.850 -0.2103 -0.4307 0.2812 6582TIP3 H181255 2.414 9.391 8.804 -0.5129 -1.6968 -1.0399 6582TIP3 H281256 2.442 9.244 8.826 -0.1969 -1.1796 2.6732 6583TIP3 OH281257 1.171 11.214 9.480 -0.2754 -0.2710 0.0920 6583TIP3 H181258 1.102 11.240 9.542 0.2433 -0.8697 0.9477 6583TIP3 H281259 1.124 11.194 9.399 -1.3262 -2.1079 1.0835 6584TIP3 OH281260 1.727 9.908 8.334 -0.5169 -0.7988 0.5795 6584TIP3 H181261 1.697 9.981 8.388 2.3906 -0.4219 1.8266 6584TIP3 H281262 1.776 9.852 8.394 1.6431 -1.0905 -1.3314 6585TIP3 OH281263 7.700 5.467 2.576 0.0788 -0.4377 0.4864 6585TIP3 H181264 7.670 5.378 2.556 1.6748 -1.2361 1.4538 6585TIP3 H281265 7.783 5.454 2.621 -0.5311 1.4818 2.2976 6586TIP3 OH281266 12.059 9.691 8.514 0.7044 -0.3777 -0.0492 6586TIP3 H181267 12.059 9.695 8.610 -0.8656 -0.2363 -0.0243 6586TIP3 H281268 12.142 9.649 8.492 1.2780 -0.0640 1.3462 6587TIP3 OH281269 1.897 8.785 10.762 0.2757 -0.2441 0.6681 6587TIP3 H181270 1.876 8.822 10.848 -0.0342 -0.7749 0.8267 6587TIP3 H281271 1.848 8.839 10.700 0.8513 0.4204 0.7840 6588TIP3 OH281272 11.787 11.073 9.801 0.7737 -0.5428 -0.4469 6588TIP3 H181273 11.809 11.118 9.719 -0.0357 0.3305 -0.2153 6588TIP3 H281274 11.720 11.129 9.841 -0.0235 -1.7924 0.0313 6589TIP3 OH281275 4.666 6.163 9.910 0.2230 0.1990 -0.2332 6589TIP3 H181276 4.640 6.255 9.917 2.0866 0.6619 2.5721 6589TIP3 H281277 4.758 6.163 9.937 0.3156 -2.4587 -0.3641 6590TIP3 OH281278 11.229 5.073 10.520 -0.3639 0.3679 -0.1725 6590TIP3 H181279 11.315 5.066 10.563 0.0827 0.1424 -1.0775 6590TIP3 H281280 11.224 5.164 10.491 -0.7556 0.5752 0.5363 6591TIP3 OH281281 1.485 9.464 10.532 -0.4165 -0.0548 -0.5222 6591TIP3 H181282 1.565 9.433 10.490 0.3155 0.0729 0.7077 6591TIP3 H281283 1.436 9.384 10.553 0.0981 -0.2356 0.0348 6592TIP3 OH281284 0.929 4.141 1.684 -0.2230 0.1438 0.0722 6592TIP3 H181285 0.948 4.234 1.693 -0.8541 0.4319 -1.2540 6592TIP3 H281286 0.921 4.109 1.774 0.9231 1.1561 0.5582 6593TIP3 OH281287 3.060 2.605 10.665 0.6366 -0.5164 -0.6904 6593TIP3 H181288 3.035 2.521 10.704 -0.0670 -0.5675 -1.2444 6593TIP3 H281289 2.987 2.628 10.608 -0.7825 2.0714 1.8621 6594TIP3 OH281290 8.829 7.244 1.095 0.0138 -0.4199 -0.0622 6594TIP3 H181291 8.761 7.177 1.100 1.0497 -1.5734 -0.9537 6594TIP3 H281292 8.899 7.212 1.153 0.2343 0.2250 0.0341 6595TIP3 OH281293 9.819 4.428 10.942 1.1600 -0.6900 -0.0960 6595TIP3 H181294 9.833 4.484 11.019 -0.9406 2.6780 -1.9356 6595TIP3 H281295 9.869 4.471 10.873 -0.6813 -0.9433 -1.6466 6596TIP3 OH281296 5.834 6.458 1.842 0.4271 0.0476 -0.3433 6596TIP3 H181297 5.894 6.532 1.830 1.8985 -1.1098 -0.4977 6596TIP3 H281298 5.871 6.389 1.787 -1.0054 -0.7567 -0.3360 6597TIP3 OH281299 7.179 10.498 1.969 -0.1759 -0.1025 -0.3468 6597TIP3 H181300 7.152 10.449 1.891 0.5285 -1.5139 0.2593 6597TIP3 H281301 7.238 10.438 2.016 -0.4012 0.7981 1.1497 6598TIP3 OH281302 5.868 7.415 2.037 -0.3229 -0.4274 0.0104 6598TIP3 H181303 5.911 7.477 2.096 -2.4979 1.1040 0.0896 6598TIP3 H281304 5.930 7.404 1.964 0.8005 0.5370 0.7947 6599TIP3 OH281305 8.636 3.404 8.511 0.0006 -0.2590 -0.3760 6599TIP3 H181306 8.574 3.456 8.562 0.0144 1.2260 -1.7609 6599TIP3 H281307 8.596 3.399 8.424 0.8284 -1.1177 -0.7169 6600TIP3 OH281308 11.579 9.693 1.810 -0.1348 -0.4354 0.3881 6600TIP3 H181309 11.662 9.646 1.796 -0.3635 -1.1806 1.4814 6600TIP3 H281310 11.516 9.648 1.754 -0.1169 -0.7782 0.6413 6601TIP3 OH281311 4.559 8.877 8.329 -0.9732 0.4623 1.1686 6601TIP3 H181312 4.473 8.864 8.368 -0.3852 -0.6643 2.1791 6601TIP3 H281313 4.596 8.951 8.377 -1.1526 0.5593 1.1565 6602TIP3 OH281314 11.431 2.339 9.406 0.2780 -0.0768 0.6347 6602TIP3 H181315 11.348 2.377 9.434 0.5808 1.3988 -0.3501 6602TIP3 H281316 11.477 2.411 9.363 2.2254 -0.7523 1.4519 6603TIP3 OH281317 11.531 2.561 7.972 -0.7616 -0.4981 0.0466 6603TIP3 H181318 11.436 2.568 7.988 -0.4381 -1.5074 3.1737 6603TIP3 H281319 11.566 2.644 8.005 -0.3965 -0.9940 0.9334 6604TIP3 OH281320 6.920 10.426 2.156 0.4889 -0.7081 -0.2933 6604TIP3 H181321 7.013 10.448 2.146 0.6192 -1.8502 -1.9732 6604TIP3 H281322 6.883 10.501 2.202 1.8210 0.8183 -1.5650 6605TIP3 OH281323 11.007 0.823 0.280 0.5291 -0.0199 -0.7457 6605TIP3 H181324 11.049 0.897 0.236 0.6928 -0.0589 -0.6555 6605TIP3 H281325 11.002 0.850 0.372 -0.2861 0.2810 -0.8706 6606TIP3 OH281326 0.665 8.783 8.800 -0.0483 -0.2750 0.0358 6606TIP3 H181327 0.654 8.845 8.872 0.5232 -0.8532 0.6504 6606TIP3 H281328 0.760 8.777 8.788 -0.0104 -1.8435 0.7632 6607TIP3 OH281329 0.783 4.082 11.036 -0.1472 -1.0740 0.4900 6607TIP3 H181330 0.871 4.097 11.002 0.1251 -2.3457 0.5837 6607TIP3 H281331 0.728 4.077 10.957 -0.3187 0.5944 0.4591 6608TIP3 OH281332 10.731 1.780 3.126 0.2270 0.5754 0.4612 6608TIP3 H181333 10.811 1.774 3.074 -0.7480 -1.0042 -0.9939 6608TIP3 H281334 10.709 1.873 3.127 1.2304 0.8416 -0.4681 6609TIP3 OH281335 6.276 0.229 10.122 -0.1157 0.4153 -0.2597 6609TIP3 H181336 6.205 0.169 10.146 0.0576 -1.2358 -3.3411 6609TIP3 H281337 6.232 0.311 10.100 -0.7522 0.3182 0.6249 6610TIP3 OH281338 1.344 8.822 9.449 0.5838 -0.4056 0.5695 6610TIP3 H181339 1.426 8.806 9.495 0.4856 -0.5256 0.7027 6610TIP3 H281340 1.303 8.894 9.498 0.5112 -0.4872 0.6277 6611TIP3 OH281341 0.373 0.918 9.030 -0.7515 1.1554 0.1596 6611TIP3 H181342 0.282 0.908 9.059 -0.2028 -1.5999 1.2298 6611TIP3 H281343 0.422 0.936 9.110 0.1330 -1.5263 0.3030 6612TIP3 OH281344 6.580 1.651 10.554 0.2463 0.4538 -0.3863 6612TIP3 H181345 6.537 1.595 10.618 -2.3032 -0.3475 -2.6277 6612TIP3 H281346 6.523 1.727 10.545 0.1508 0.2044 -2.1859 6613TIP3 OH281347 4.301 11.407 3.229 1.0195 0.3512 -0.1497 6613TIP3 H181348 4.317 11.376 3.140 0.7896 -1.0477 0.2798 6613TIP3 H281349 4.348 11.346 3.285 -0.9355 -0.3387 0.8256 6614TIP3 OH281350 5.994 0.386 9.741 -0.0988 -0.3734 0.1555 6614TIP3 H181351 5.914 0.366 9.694 -0.9121 0.8339 0.9647 6614TIP3 H281352 6.044 0.304 9.739 -1.1848 -1.0437 -0.6632 6615TIP3 OH281353 2.308 1.015 3.341 -0.0821 0.4434 -0.5710 6615TIP3 H181354 2.252 1.086 3.310 1.9223 1.4963 -1.9631 6615TIP3 H281355 2.297 0.946 3.276 0.7599 0.9222 -1.2248 6616TIP3 OH281356 4.273 0.118 1.978 0.2137 -0.1051 -0.1209 6616TIP3 H181357 4.244 0.045 2.032 -0.7705 -1.4037 -2.2669 6616TIP3 H281358 4.260 0.196 2.033 0.3702 -1.4238 1.8696 6617TIP3 OH281359 8.612 4.501 3.790 0.5757 0.0512 0.1188 6617TIP3 H181360 8.524 4.486 3.827 1.0807 -2.7797 0.4088 6617TIP3 H281361 8.638 4.415 3.756 2.9511 1.0097 -0.6593 6618TIP3 OH281362 3.958 11.903 2.621 0.2347 -0.3318 0.7208 6618TIP3 H181363 4.002 11.978 2.660 1.4009 -0.3093 -0.5792 6618TIP3 H281364 4.022 11.832 2.627 -0.5694 -1.0381 1.2393 6619TIP3 OH281365 7.965 0.321 2.117 0.1731 -0.0517 0.0495 6619TIP3 H181366 7.891 0.375 2.088 1.0232 1.8235 1.1603 6619TIP3 H281367 7.935 0.281 2.199 0.5614 1.2343 0.8516 6620TIP3 OH281368 4.616 4.384 0.305 0.9103 0.5836 0.0810 6620TIP3 H181369 4.577 4.463 0.266 1.9684 0.1711 -1.9573 6620TIP3 H281370 4.608 4.398 0.400 -2.0208 1.5460 -0.1843 6621TIP3 OH281371 4.010 7.497 2.409 -0.5397 0.2142 -0.2539 6621TIP3 H181372 3.938 7.532 2.460 0.6465 -0.3863 1.9632 6621TIP3 H281373 4.089 7.533 2.450 0.5383 -1.5809 -0.6213 6622TIP3 OH281374 0.768 2.034 1.476 -0.5777 -0.0942 0.1689 6622TIP3 H181375 0.855 1.998 1.462 -0.5096 -1.1753 2.7887 6622TIP3 H281376 0.784 2.126 1.498 0.0023 -0.4447 1.2896 6623TIP3 OH281377 10.362 6.517 8.876 -0.0306 -0.0598 0.3652 6623TIP3 H181378 10.344 6.568 8.797 -0.8030 -0.7713 0.0702 6623TIP3 H281379 10.278 6.476 8.899 0.4956 -0.9414 0.7790 6624TIP3 OH281380 4.758 6.033 0.058 0.0120 -0.2858 0.0382 6624TIP3 H181381 4.792 6.110 0.014 -0.0151 -0.4139 -0.2092 6624TIP3 H281382 4.807 5.960 0.020 -0.3651 -0.4472 -0.1460 6625TIP3 OH281383 12.018 6.212 6.844 0.3537 0.0048 0.2103 6625TIP3 H181384 11.923 6.224 6.837 0.3832 0.0960 -0.0298 6625TIP3 H281385 12.040 6.152 6.772 0.9868 2.6893 -2.0151 6626TIP3 OH281386 5.021 3.475 3.043 0.1674 -0.2899 0.0281 6626TIP3 H181387 5.052 3.525 2.968 -1.5292 -0.7399 -1.0437 6626TIP3 H281388 5.012 3.385 3.010 0.0475 -0.6424 0.9686 6627TIP3 OH281389 0.765 2.881 1.530 0.0534 0.2335 -0.3859 6627TIP3 H181390 0.698 2.946 1.509 -2.1524 -0.9691 2.1515 6627TIP3 H281391 0.746 2.807 1.473 -0.4955 0.0961 -0.0354 6628TIP3 OH281392 12.046 8.846 0.076 -0.3317 0.3537 1.0878 6628TIP3 H181393 12.103 8.896 0.018 0.7234 -0.3055 1.5251 6628TIP3 H281394 12.072 8.755 0.062 -4.2607 -0.6044 -2.0384 6629TIP3 OH281395 7.421 2.506 1.312 -0.1659 0.1221 0.6400 6629TIP3 H181396 7.366 2.485 1.388 0.4521 0.1512 1.1060 6629TIP3 H281397 7.491 2.561 1.348 -0.0558 0.4266 -0.0169 6630TIP3 OH281398 0.542 5.761 9.305 0.3015 0.0249 -0.3607 6630TIP3 H181399 0.453 5.764 9.271 -0.4715 1.4614 1.6063 6630TIP3 H281400 0.587 5.833 9.260 0.2920 -0.2479 -0.8188 6631TIP3 OH281401 8.434 3.455 3.368 -0.2242 0.1946 0.2561 6631TIP3 H181402 8.459 3.369 3.401 -0.5289 0.6516 1.7126 6631TIP3 H281403 8.402 3.438 3.279 1.9872 -0.8491 -0.4105 6632TIP3 OH281404 2.964 2.730 1.267 0.1548 -0.2542 0.1743 6632TIP3 H181405 3.035 2.767 1.215 1.1683 -1.9107 0.3255 6632TIP3 H281406 3.006 2.666 1.324 -1.0995 0.5891 2.1681 6633TIP3 OH281407 7.738 10.467 10.258 0.2894 0.2572 -0.0188 6633TIP3 H181408 7.695 10.425 10.183 -0.9722 -0.0579 0.8497 6633TIP3 H281409 7.771 10.550 10.224 -1.3882 0.7046 -0.6427 6634TIP3 OH281410 4.636 10.879 0.541 -0.0643 -0.0371 -0.6715 6634TIP3 H181411 4.723 10.846 0.518 0.1490 0.8034 -1.1371 6634TIP3 H281412 4.636 10.883 0.636 0.9382 1.2731 -0.6950 6635TIP3 OH281413 3.377 1.094 8.097 0.1785 0.3013 -0.0770 6635TIP3 H181414 3.327 1.168 8.061 -1.4057 -1.0147 -0.7225 6635TIP3 H281415 3.368 1.026 8.031 -0.1486 -1.1459 1.4028 6636TIP3 OH281416 8.467 11.917 0.276 0.0257 0.0842 -0.3558 6636TIP3 H181417 8.525 11.841 0.266 0.8062 0.7335 -0.7761 6636TIP3 H281418 8.442 11.941 0.187 -0.5615 0.0768 -0.2014 6637TIP3 OH281419 6.633 2.947 8.678 0.6347 0.3235 -0.6727 6637TIP3 H181420 6.592 2.875 8.726 -1.0780 1.7167 0.0952 6637TIP3 H281421 6.612 2.930 8.586 0.2931 -0.2049 -0.5036 6638TIP3 OH281422 11.520 11.310 0.207 -0.5177 -0.0157 0.1394 6638TIP3 H181423 11.436 11.325 0.251 0.5660 -2.1706 3.2474 6638TIP3 H281424 11.585 11.328 0.274 1.7921 3.1858 -2.6006 6639TIP3 OH281425 5.473 8.848 8.542 0.0587 0.0846 0.2314 6639TIP3 H181426 5.507 8.919 8.487 1.4732 0.4956 1.5539 6639TIP3 H281427 5.424 8.893 8.612 -0.3034 -0.3281 0.2446 6640TIP3 OH281428 2.290 1.003 0.527 0.0642 0.3944 0.3104 6640TIP3 H181429 2.286 1.009 0.622 -1.4255 -1.1942 0.4021 6640TIP3 H281430 2.204 0.969 0.501 1.1478 -1.2729 -1.3898 6641TIP3 OH281431 12.008 1.293 1.318 0.6527 -0.6355 0.1059 6641TIP3 H181432 12.056 1.260 1.394 -0.4964 -0.8705 0.7560 6641TIP3 H281433 12.013 1.388 1.326 2.8891 -0.5925 -1.0753 6642TIP3 OH281434 8.633 0.831 9.999 -0.3734 0.1601 -0.3411 6642TIP3 H181435 8.591 0.897 10.054 -0.1025 2.7134 -2.9253 6642TIP3 H281436 8.564 0.806 9.937 0.6652 1.3940 -2.1022 6643TIP3 OH281437 10.111 4.982 0.316 0.2842 0.1674 0.1559 6643TIP3 H181438 10.072 4.964 0.401 -0.0654 -0.4443 -0.1286 6643TIP3 H281439 10.051 5.044 0.274 -0.0880 -0.3300 -0.0531 6644TIP3 OH281440 2.907 0.803 9.096 0.3123 0.0309 0.3422 6644TIP3 H181441 2.973 0.752 9.049 0.0449 0.1092 -0.1270 6644TIP3 H281442 2.903 0.762 9.183 0.5564 -0.3459 0.1814 6645TIP3 OH281443 9.432 2.635 2.594 -0.0356 0.7191 -0.7825 6645TIP3 H181444 9.467 2.662 2.679 -1.6849 0.4162 0.0453 6645TIP3 H281445 9.447 2.540 2.592 -2.0150 0.3300 0.2422 6646TIP3 OH281446 5.610 8.296 8.243 -0.5392 -0.3893 0.2644 6646TIP3 H181447 5.695 8.327 8.210 -0.6911 -0.0978 0.1377 6646TIP3 H281448 5.630 8.253 8.326 0.1386 -2.9313 -1.1206 6647TIP3 OH281449 6.084 10.531 9.929 0.5111 -0.0679 0.2230 6647TIP3 H181450 6.018 10.561 9.992 0.0082 -1.6723 0.5145 6647TIP3 H281451 6.150 10.487 9.983 0.7456 -0.3169 -0.2629 6648TIP3 OH281452 7.381 6.928 8.460 -0.1943 0.1815 -0.5817 6648TIP3 H181453 7.454 6.905 8.516 -0.9627 0.1361 0.4358 6648TIP3 H281454 7.367 7.022 8.475 -0.8521 0.0202 -0.1425 6649TIP3 OH281455 5.299 0.851 10.661 -0.5992 0.0823 -0.3903 6649TIP3 H181456 5.345 0.771 10.635 -0.8551 0.0415 -0.7244 6649TIP3 H281457 5.357 0.892 10.725 1.0219 1.2305 -2.5021 6650TIP3 OH281458 11.584 9.496 0.507 0.0141 -0.1461 0.2331 6650TIP3 H181459 11.644 9.568 0.528 0.4957 -0.4951 0.0790 6650TIP3 H281460 11.515 9.536 0.455 1.4761 -0.1684 -1.8548 6651TIP3 OH281461 1.865 11.576 3.680 0.0829 0.4203 -0.2048 6651TIP3 H181462 1.901 11.490 3.659 -0.7408 0.2522 -0.9691 6651TIP3 H281463 1.936 11.621 3.727 0.6959 -0.4817 -0.2458 6652TIP3 OH281464 7.852 7.181 9.228 0.0796 -0.2162 0.2925 6652TIP3 H181465 7.760 7.176 9.202 -0.2291 0.7870 1.1232 6652TIP3 H281466 7.896 7.114 9.175 -0.4784 1.7311 -2.8871 6653TIP3 OH281467 2.483 6.614 2.168 -0.6021 0.0810 -0.7715 6653TIP3 H181468 2.551 6.612 2.235 -1.1571 -1.6429 -0.2019 6653TIP3 H281469 2.501 6.694 2.118 1.2342 0.1847 -0.0382 6654TIP3 OH281470 7.989 0.987 8.977 -0.3584 -0.4202 0.5437 6654TIP3 H181471 7.928 0.946 8.916 -0.5158 -0.8035 0.9544 6654TIP3 H281472 8.063 0.927 8.982 -0.4596 -0.5153 0.9263 6655TIP3 OH281473 3.791 5.647 3.911 0.2635 -1.0688 -0.2710 6655TIP3 H181474 3.707 5.601 3.910 -0.1883 -0.2724 -1.1713 6655TIP3 H281475 3.856 5.578 3.898 -0.0378 -2.0020 2.5727 6656TIP3 OH281476 0.133 5.841 2.869 0.2471 0.2542 0.1563 6656TIP3 H181477 0.203 5.886 2.822 -1.0743 0.8028 -1.4026 6656TIP3 H281478 0.053 5.884 2.839 -0.7683 -0.1160 2.1315 6657TIP3 OH281479 3.101 3.079 10.564 -0.3282 -0.0380 -0.4450 6657TIP3 H181480 3.179 3.118 10.604 0.3560 0.3116 -2.0284 6657TIP3 H281481 3.030 3.139 10.585 0.4995 1.5415 -1.8684 6658TIP3 OH281482 11.027 2.982 8.432 0.6801 -0.0895 -0.5180 6658TIP3 H181483 11.016 2.917 8.502 0.0766 1.2725 0.7162 6658TIP3 H281484 11.003 2.936 8.352 0.0244 -1.3116 0.3504 6659TIP3 OH281485 6.754 5.400 1.422 0.3439 0.2433 -0.4086 6659TIP3 H181486 6.688 5.449 1.373 0.1339 -1.3459 -1.8363 6659TIP3 H281487 6.704 5.355 1.490 0.0147 -0.3820 -1.0363 6660TIP3 OH281488 7.485 3.978 8.621 -0.5451 -0.0879 0.3665 6660TIP3 H181489 7.443 3.975 8.707 2.1297 1.1129 1.8350 6660TIP3 H281490 7.461 4.063 8.585 -0.9350 -0.2070 0.3473 6661TIP3 OH281491 4.409 0.561 1.035 -0.0443 -0.4367 -0.2933 6661TIP3 H181492 4.400 0.479 0.987 0.3787 0.2340 -1.5572 6661TIP3 H281493 4.335 0.614 1.005 -0.4671 -0.4339 0.7141 6662TIP3 OH281494 10.003 4.839 1.850 0.1682 0.1487 0.3040 6662TIP3 H181495 9.959 4.845 1.935 1.4299 0.4551 0.9629 6662TIP3 H281496 10.094 4.816 1.871 0.5024 0.1974 -0.9699 6663TIP3 OH281497 1.977 9.164 7.836 -0.5556 -0.2025 0.1915 6663TIP3 H181498 1.944 9.203 7.755 -1.7621 -0.2303 0.6427 6663TIP3 H281499 2.071 9.153 7.821 -0.4505 1.4080 -0.5384 6664TIP3 OH281500 7.016 9.683 3.119 0.4161 -0.1418 -0.0053 6664TIP3 H181501 7.045 9.720 3.202 -0.8969 -0.0632 0.4388 6664TIP3 H281502 6.961 9.751 3.081 -0.2248 -0.7701 -0.2172 6665TIP3 OH281503 1.185 3.625 9.107 -0.1063 -0.0633 0.2607 6665TIP3 H181504 1.102 3.642 9.063 1.3050 -1.3546 -3.2739 6665TIP3 H281505 1.242 3.698 9.081 0.5157 -0.3203 0.8459 6666TIP3 OH281506 5.290 1.294 1.211 1.0507 -0.5156 0.1155 6666TIP3 H181507 5.294 1.223 1.147 3.1792 -0.5489 0.2042 6666TIP3 H281508 5.382 1.318 1.226 0.4955 0.8522 1.6524 6667TIP3 OH281509 1.469 10.243 0.386 0.1106 0.0532 0.0250 6667TIP3 H181510 1.535 10.299 0.345 0.9031 -0.8915 -0.0389 6667TIP3 H281511 1.445 10.180 0.317 2.2102 -2.2126 1.1821 6668TIP3 OH281512 0.348 9.927 8.968 -0.2501 0.2694 -0.2107 6668TIP3 H181513 0.421 9.905 8.910 0.6025 -0.1894 0.9947 6668TIP3 H281514 0.355 10.021 8.980 0.2867 0.1917 0.0865 6669TIP3 OH281515 1.228 2.779 0.960 0.4415 -0.4210 0.7266 6669TIP3 H181516 1.143 2.810 0.928 -0.2218 -1.2044 1.6773 6669TIP3 H281517 1.284 2.779 0.882 -0.6209 -0.5494 -0.0649 6670TIP3 OH281518 9.378 7.554 8.723 -0.2131 0.2395 0.4237 6670TIP3 H181519 9.469 7.566 8.748 -0.1443 1.0170 -0.1866 6670TIP3 H281520 9.328 7.599 8.791 -0.0635 1.5139 -0.2974 6671TIP3 OH281521 10.028 11.565 0.494 0.7725 0.4576 0.4097 6671TIP3 H181522 10.025 11.661 0.489 1.0290 0.4426 -0.0348 6671TIP3 H281523 10.046 11.536 0.405 2.7851 0.0816 0.8853 6672TIP3 OH281524 8.141 6.588 5.897 0.1123 -0.3444 0.2469 6672TIP3 H181525 8.060 6.555 5.935 -0.4841 0.7724 0.0121 6672TIP3 H281526 8.160 6.528 5.825 -0.2582 -0.8709 0.5806 6673TIP3 OH281527 4.127 2.599 0.300 -0.8223 -0.2325 -0.4014 6673TIP3 H181528 4.176 2.565 0.374 -2.1354 -1.3115 0.0131 6673TIP3 H281529 4.100 2.521 0.251 -0.3653 0.4390 -1.7698 6674TIP3 OH281530 8.735 6.249 10.496 -0.4092 -0.0609 -0.1739 6674TIP3 H181531 8.718 6.270 10.404 2.5505 2.1726 -0.3391 6674TIP3 H281532 8.765 6.331 10.535 2.7214 -1.8463 1.6485 6675TIP3 OH281533 0.685 11.148 10.262 0.3322 -0.0640 -0.1844 6675TIP3 H181534 0.682 11.127 10.355 -1.1330 -0.1850 -0.2343 6675TIP3 H281535 0.772 11.120 10.233 0.4387 -0.9146 0.9291 6676TIP3 OH281536 11.642 10.866 1.631 0.2804 0.0827 0.3922 6676TIP3 H181537 11.689 10.936 1.585 0.2558 0.2686 0.6483 6676TIP3 H281538 11.561 10.907 1.660 1.4712 0.7843 3.0201 6677TIP3 OH281539 10.290 0.250 8.824 0.6929 0.1184 -0.3294 6677TIP3 H181540 10.218 0.235 8.885 0.3773 -1.1275 -0.9902 6677TIP3 H281541 10.299 0.168 8.777 2.3131 0.3842 -0.5177 6678TIP3 OH281542 6.520 7.449 2.697 -0.4625 0.1627 -0.0617 6678TIP3 H181543 6.600 7.396 2.703 -1.3583 -1.2389 0.1755 6678TIP3 H281544 6.449 7.386 2.712 -1.6861 1.1161 -1.5444 6679TIP3 OH281545 9.795 5.973 10.275 -0.1127 0.4357 0.1477 6679TIP3 H181546 9.879 5.946 10.239 -0.0508 0.6419 0.1327 6679TIP3 H281547 9.736 5.900 10.257 -0.1784 0.6978 -0.7216 6680TIP3 OH281548 10.353 4.517 7.742 0.6159 -0.4517 -0.0052 6680TIP3 H181549 10.293 4.463 7.793 0.0525 -0.5885 -0.7878 6680TIP3 H281550 10.306 4.535 7.660 -0.7484 4.1455 1.4555 6681TIP3 OH281551 10.048 0.313 2.387 0.1080 0.3569 0.1523 6681TIP3 H181552 10.037 0.396 2.434 0.9326 0.3998 0.2873 6681TIP3 H281553 9.985 0.318 2.315 -0.2811 0.8325 0.5196 6682TIP3 OH281554 7.375 0.261 1.165 0.1822 0.0734 -0.5585 6682TIP3 H181555 7.353 0.354 1.177 0.6130 0.0409 0.6370 6682TIP3 H281556 7.295 0.214 1.188 0.9490 0.0201 2.4146 6683TIP3 OH281557 7.476 3.219 3.427 -0.3009 0.0325 -0.0003 6683TIP3 H181558 7.432 3.190 3.347 -0.1390 -0.2899 0.0292 6683TIP3 H281559 7.541 3.152 3.445 -0.8117 -0.2647 0.7939 6684TIP3 OH281560 1.312 2.954 10.360 0.2496 -0.6884 -0.9289 6684TIP3 H181561 1.267 2.886 10.310 -0.6776 -0.5897 -0.2358 6684TIP3 H281562 1.263 3.034 10.342 1.8530 0.0338 -2.4694 6685TIP3 OH281563 8.362 0.579 2.726 -0.3152 -0.4603 0.2262 6685TIP3 H181564 8.306 0.547 2.655 -0.3381 0.6062 -0.2706 6685TIP3 H281565 8.330 0.534 2.804 -1.2163 -0.6197 -0.2149 6686TIP3 OH281566 12.127 1.660 11.012 0.0565 0.7086 0.4357 6686TIP3 H181567 12.125 1.699 0.032 0.9229 1.6022 0.0751 6686TIP3 H281568 0.012 1.720 10.960 -2.4886 1.5750 -1.3675 6687TIP3 OH281569 0.925 0.335 0.974 0.5272 0.0832 -0.2354 6687TIP3 H181570 1.016 0.304 0.971 0.2283 -0.9659 0.9744 6687TIP3 H281571 0.929 0.414 1.029 0.8205 0.5359 -0.8866 6688TIP3 OH281572 0.784 5.458 1.654 0.7162 -0.2726 -0.1788 6688TIP3 H181573 0.756 5.478 1.743 1.2868 0.7788 -0.2229 6688TIP3 H281574 0.879 5.444 1.662 1.0108 1.1961 -0.8214 6689TIP3 OH281575 5.599 8.574 1.632 0.0831 0.2778 -0.5123 6689TIP3 H181576 5.666 8.537 1.689 -0.3619 -0.0927 -0.2190 6689TIP3 H281577 5.632 8.661 1.609 0.9463 -0.1259 -0.8639 6690TIP3 OH281578 11.173 8.738 10.771 0.5066 -0.1376 -0.2900 6690TIP3 H181579 11.204 8.730 10.681 -1.3697 0.1096 -1.0133 6690TIP3 H281580 11.190 8.652 10.810 0.3994 -0.5920 -1.2207 6691TIP3 OH281581 8.645 9.329 2.025 -0.3194 0.1782 -0.7593 6691TIP3 H181582 8.551 9.322 2.044 -0.9044 3.2405 -1.9301 6691TIP3 H281583 8.662 9.423 2.023 2.4098 -0.2468 -2.3033 6692TIP3 OH281584 4.877 12.009 9.192 0.1353 0.4481 -0.4633 6692TIP3 H181585 4.788 11.975 9.201 0.5702 -0.6341 0.0059 6692TIP3 H281586 4.866 12.099 9.161 -1.1737 0.8205 0.9627 6693TIP3 OH281587 1.344 4.895 8.914 -0.4320 -0.2706 0.2578 6693TIP3 H181588 1.254 4.882 8.882 -0.5074 0.5321 0.1125 6693TIP3 H281589 1.334 4.915 9.007 -0.2491 -2.0914 0.7011 6694TIP3 OH281590 10.959 9.262 1.273 0.4516 0.2914 -0.3721 6694TIP3 H181591 10.917 9.240 1.357 -0.2587 2.8096 0.0315 6694TIP3 H281592 10.945 9.185 1.218 -1.0704 -0.5500 1.0899 6695TIP3 OH281593 6.093 4.247 2.844 0.5842 -0.5411 -0.0622 6695TIP3 H181594 6.179 4.277 2.815 0.2949 -0.3710 -0.7755 6695TIP3 H281595 6.094 4.258 2.939 0.6998 1.2095 -0.2250 6696TIP3 OH281596 2.015 3.215 3.202 0.4046 -0.8774 -0.0351 6696TIP3 H181597 2.107 3.226 3.176 -0.0546 1.1323 -0.9530 6696TIP3 H281598 1.966 3.225 3.120 -0.7373 -0.3131 0.7045 6697TIP3 OH281599 7.440 1.932 3.161 0.4905 0.0943 -0.9847 6697TIP3 H181600 7.416 2.024 3.147 2.4225 0.8573 0.3507 6697TIP3 H281601 7.487 1.932 3.244 -0.4436 -2.3245 -0.3747 6698TIP3 OH281602 0.276 11.833 8.811 0.2909 -0.0229 0.0494 6698TIP3 H181603 0.294 11.756 8.864 -0.2107 1.7361 2.9971 6698TIP3 H281604 0.347 11.894 8.832 -0.2020 0.9376 -0.9547 6699TIP3 OH281605 4.537 6.407 9.915 0.0673 -0.8025 -0.1094 6699TIP3 H181606 4.508 6.396 10.005 1.5347 -0.8541 0.3801 6699TIP3 H281607 4.458 6.431 9.867 -0.5399 0.3897 1.4079 6700TIP3 OH281608 1.491 4.024 7.428 0.0501 0.1496 0.0440 6700TIP3 H181609 1.508 3.950 7.370 1.0574 -0.6694 1.3265 6700TIP3 H281610 1.512 3.992 7.515 -3.6534 0.5589 1.2869 6701TIP3 OH281611 9.261 1.931 2.487 -0.2822 -0.7178 -0.1648 6701TIP3 H181612 9.177 1.898 2.517 -0.0755 -2.9102 -1.8173 6701TIP3 H281613 9.291 1.867 2.423 2.9247 -0.3139 0.7575 6702TIP3 OH281614 6.051 10.378 1.164 0.2400 -0.1010 -0.0549 6702TIP3 H181615 6.104 10.307 1.129 -0.2772 -0.1391 -0.7953 6702TIP3 H281616 6.102 10.412 1.237 -0.7158 -3.0271 2.1720 6703TIP3 OH281617 9.642 4.225 9.002 -0.3198 0.2158 -0.1722 6703TIP3 H181618 9.737 4.232 8.998 -0.1827 -1.7323 -2.1796 6703TIP3 H281619 9.615 4.202 8.913 -2.5707 -0.3149 0.5591 6704TIP3 OH281620 10.218 8.614 9.551 0.4086 0.2477 -0.6835 6704TIP3 H181621 10.149 8.656 9.603 2.1258 1.8629 0.4524 6704TIP3 H281622 10.217 8.662 9.468 -0.4808 -0.4299 -1.0795 6705TIP3 OH281623 8.284 3.407 9.189 -0.5188 0.1944 0.1067 6705TIP3 H181624 8.234 3.357 9.253 -1.2191 1.1399 0.3078 6705TIP3 H281625 8.265 3.364 9.105 0.8140 -1.3751 0.5438 6706TIP3 OH281626 10.275 8.475 1.563 -0.3949 -0.4371 0.2220 6706TIP3 H181627 10.358 8.449 1.523 -1.1230 -1.2826 -0.7768 6706TIP3 H281628 10.263 8.566 1.536 -0.8483 -0.9700 -1.4959 6707TIP3 OH281629 8.056 4.330 1.674 0.0017 0.1600 -0.4711 6707TIP3 H181630 8.025 4.355 1.587 1.0077 -2.5948 -1.7484 6707TIP3 H281631 8.151 4.342 1.670 0.2753 -1.6541 -0.4562 6708TIP3 OH281632 8.103 3.031 9.223 -0.1373 0.8127 0.3461 6708TIP3 H181633 8.063 3.038 9.137 -0.0695 -1.2490 0.0881 6708TIP3 H281634 8.196 3.052 9.209 0.0644 -0.3981 -0.3121 6709TIP3 OH281635 2.103 11.879 3.123 0.1197 0.4677 0.2420 6709TIP3 H181636 2.089 11.817 3.051 -0.1899 1.0818 -0.2387 6709TIP3 H281637 2.084 11.829 3.202 -0.2782 -0.0093 -0.1496 6710TIP3 OH281638 3.024 9.818 3.019 -0.7596 0.0556 -0.0586 6710TIP3 H181639 3.021 9.770 3.101 1.9896 -1.9553 -0.9990 6710TIP3 H281640 3.062 9.903 3.042 -3.5753 1.0873 1.2549 6711TIP3 OH281641 3.859 7.035 8.048 0.1521 -0.6506 0.1794 6711TIP3 H181642 3.854 7.069 7.958 0.0928 -0.7334 0.1515 6711TIP3 H281643 3.902 7.105 8.098 1.1916 -1.0484 -0.1311 6712TIP3 OH281644 5.090 5.169 9.552 0.1810 -0.0043 -0.0902 6712TIP3 H181645 5.140 5.130 9.624 0.6828 -1.5141 -1.2051 6712TIP3 H281646 5.008 5.120 9.552 0.3588 -0.3047 -0.8077 6713TIP3 OH281647 6.096 1.054 7.720 0.2519 -0.0241 -0.2834 6713TIP3 H181648 6.159 1.112 7.761 -0.4050 0.6869 -0.2530 6713TIP3 H281649 6.131 1.036 7.633 1.0553 -0.5720 0.1434 6714TIP3 OH281650 8.623 6.056 0.959 1.1888 0.2905 -0.3686 6714TIP3 H181651 8.626 6.051 1.054 -0.2395 0.8433 -0.2690 6714TIP3 H281652 8.538 6.018 0.936 0.6294 2.0007 -1.2610 6715TIP3 OH281653 11.862 4.458 0.200 -0.3728 -0.0599 0.2977 6715TIP3 H181654 11.817 4.379 0.170 -1.5585 0.1733 1.4109 6715TIP3 H281655 11.849 4.459 0.294 1.7778 0.1624 0.6486 6716TIP3 OH281656 8.280 2.616 1.537 0.1129 0.1573 0.0188 6716TIP3 H181657 8.344 2.601 1.607 2.2816 1.3632 -1.6117 6716TIP3 H281658 8.243 2.529 1.520 0.1424 -0.3060 2.0421 6717TIP3 OH281659 6.023 10.961 1.418 -0.1938 0.4378 0.1184 6717TIP3 H181660 5.980 10.920 1.493 0.4487 -0.5828 -0.0502 6717TIP3 H281661 6.115 10.969 1.444 0.0303 0.0944 -0.5447 6718TIP3 OH281662 11.070 4.460 0.948 0.2227 0.2563 0.1318 6718TIP3 H181663 11.056 4.553 0.967 2.4577 0.6724 0.0399 6718TIP3 H281664 11.037 4.448 0.859 -1.1224 0.6799 0.5646 6719TIP3 OH281665 8.093 5.321 10.514 0.0521 -0.0695 0.3754 6719TIP3 H181666 8.160 5.321 10.446 1.1220 0.7643 1.3692 6719TIP3 H281667 8.118 5.395 10.571 -0.1489 -1.3823 2.2639 6720TIP3 OH281668 1.519 10.784 9.323 -0.1036 -0.3246 -0.0827 6720TIP3 H181669 1.570 10.730 9.384 -0.1375 0.1136 0.3378 6720TIP3 H281670 1.512 10.869 9.366 -2.2330 -0.7131 0.4512 6721TIP3 OH281671 0.025 6.742 2.929 -0.3407 -0.1422 -0.8123 6721TIP3 H181672 0.115 6.718 2.910 -0.2697 1.3749 -2.7599 6721TIP3 H281673 0.004 6.695 3.010 1.5139 -2.1143 -1.3689 6722TIP3 OH281674 6.622 1.223 2.373 -0.5146 0.1132 0.3653 6722TIP3 H181675 6.529 1.204 2.380 -0.5125 -0.5156 -0.9860 6722TIP3 H281676 6.661 1.143 2.338 0.5141 0.4292 0.7267 6723TIP3 OH281677 11.138 5.918 8.675 -0.2847 1.0876 -1.2621 6723TIP3 H181678 11.095 5.959 8.600 -1.6401 0.5603 -0.7871 6723TIP3 H281679 11.068 5.873 8.722 0.6344 0.9782 0.0456 6724TIP3 OH281680 11.514 11.256 9.162 -0.0012 0.5852 0.2398 6724TIP3 H181681 11.555 11.258 9.249 0.6340 0.1613 -0.0439 6724TIP3 H281682 11.487 11.165 9.150 -0.3094 0.6953 0.0912 6725TIP3 OH281683 4.042 5.635 9.812 -0.2307 0.0873 -0.4794 6725TIP3 H181684 4.102 5.562 9.801 0.0577 0.4299 -1.2389 6725TIP3 H281685 3.957 5.595 9.829 0.6767 -0.4714 3.9611 6726TIP3 OH281686 3.593 10.429 11.007 -0.1409 0.1412 0.6577 6726TIP3 H181687 3.684 10.446 11.030 0.0948 -0.3449 0.1237 6726TIP3 H281688 3.564 10.508 10.961 0.2827 -0.0349 0.0722 6727TIP3 OH281689 0.783 8.258 0.820 -0.6692 -0.3268 0.0650 6727TIP3 H181690 0.776 8.353 0.825 -0.9765 -0.2905 -0.8433 6727TIP3 H281691 0.693 8.226 0.825 -0.5233 -0.6075 0.9737 6728TIP3 OH281692 3.407 4.046 11.063 -0.2094 -0.0493 0.0439 6728TIP3 H181693 3.438 3.958 0.016 0.7573 -0.0930 -1.4047 6728TIP3 H281694 3.331 4.059 0.051 -1.1116 -2.2814 -0.5590 6729TIP3 OH281695 10.371 1.836 8.976 -0.8748 0.3942 0.5020 6729TIP3 H181696 10.334 1.913 9.020 0.0305 0.0286 1.9510 6729TIP3 H281697 10.443 1.808 9.032 -1.5759 -1.9091 0.3799 6730TIP3 OH281698 0.178 2.191 10.688 0.4879 0.3014 -0.0743 6730TIP3 H181699 0.249 2.224 10.742 -0.4267 -0.3184 1.6029 6730TIP3 H281700 0.127 2.135 10.748 -0.6799 -0.2665 -1.5443 6731TIP3 OH281701 1.750 10.574 2.578 -0.6067 0.4472 -0.2906 6731TIP3 H181702 1.781 10.558 2.667 2.1541 -0.6978 -1.3366 6731TIP3 H281703 1.679 10.637 2.588 -1.7293 -1.0971 2.8499 6732TIP3 OH281704 3.971 1.072 2.725 -0.1760 -0.1068 -0.0734 6732TIP3 H181705 3.963 1.148 2.668 -1.3997 0.5370 0.9167 6732TIP3 H281706 3.891 1.022 2.710 -0.0242 -0.4718 0.2981 6733TIP3 OH281707 4.963 6.027 1.307 0.1563 -0.2882 0.4897 6733TIP3 H181708 4.898 6.037 1.238 1.5774 -1.3811 -1.0899 6733TIP3 H281709 4.958 6.109 1.356 -1.0222 0.4625 -0.7976 6734TIP3 OH281710 9.798 1.723 8.994 -0.4821 0.3543 -0.0591 6734TIP3 H181711 9.740 1.798 8.981 1.8939 2.2535 -0.4700 6734TIP3 H281712 9.821 1.728 9.087 0.7783 1.0452 -0.3869 6735TIP3 OH281713 10.531 7.993 7.661 -0.3998 0.5389 0.2353 6735TIP3 H181714 10.437 7.973 7.655 -0.7242 2.3711 -2.3961 6735TIP3 H281715 10.574 7.912 7.636 -1.4141 0.5322 -1.6355 6736TIP3 OH281716 2.638 4.344 1.452 -0.3075 0.1999 0.6805 6736TIP3 H181717 2.599 4.314 1.370 -1.0236 0.1091 1.0480 6736TIP3 H281718 2.629 4.270 1.512 -0.3740 0.4866 1.0301 6737TIP3 OH281719 1.817 1.194 7.845 -0.2922 -0.1338 0.0240 6737TIP3 H181720 1.790 1.103 7.828 -1.1036 0.3878 -1.7059 6737TIP3 H281721 1.735 1.243 7.847 0.2187 0.7522 -0.3867 6738TIP3 OH281722 3.856 11.220 9.509 0.2760 0.4946 0.4099 6738TIP3 H181723 3.894 11.292 9.459 0.0236 -0.5183 -1.3121 6738TIP3 H281724 3.818 11.162 9.443 0.0457 -0.9792 1.7673 6739TIP3 OH281725 8.342 6.964 9.672 -0.0695 0.0676 0.7421 6739TIP3 H181726 8.293 6.976 9.753 0.1851 -3.3635 1.5886 6739TIP3 H281727 8.423 6.920 9.698 1.1758 1.0813 -1.1526 6740TIP3 OH281728 1.861 5.521 9.972 0.1028 0.3271 0.4168 6740TIP3 H181729 1.919 5.451 10.002 -0.9438 -0.1472 1.4029 6740TIP3 H281730 1.903 5.553 9.892 2.5577 1.0809 1.8858 6741TIP3 OH281731 7.206 0.596 8.763 0.4333 0.3940 0.7860 6741TIP3 H181732 7.166 0.557 8.841 1.4114 1.3773 1.8230 6741TIP3 H281733 7.163 0.681 8.755 -0.4416 -0.1318 -0.4270 6742TIP3 OH281734 6.417 9.912 6.965 0.2599 -0.1739 0.5643 6742TIP3 H181735 6.466 9.830 6.980 1.2755 0.4258 0.5971 6742TIP3 H281736 6.442 9.968 7.039 -1.6538 -0.3756 1.4101 6743TIP3 OH281737 0.950 4.583 10.973 -0.0478 -0.7373 0.0209 6743TIP3 H181738 1.010 4.650 11.007 0.3599 -1.7066 1.3028 6743TIP3 H281739 0.863 4.620 10.987 0.1657 0.8949 -2.2844 6744TIP3 OH281740 7.743 6.087 0.902 -0.1852 0.1411 -0.1099 6744TIP3 H181741 7.783 6.000 0.902 0.5402 0.4687 0.5304 6744TIP3 H281742 7.808 6.144 0.943 -1.5122 0.5830 1.5206 6745TIP3 OH281743 10.292 10.105 0.790 -0.2191 -0.9141 -0.0611 6745TIP3 H181744 10.283 10.192 0.831 1.3905 0.0535 -1.6068 6745TIP3 H281745 10.208 10.090 0.747 0.1329 0.8319 -1.4610 6746TIP3 OH281746 6.596 2.908 8.379 -0.8818 0.1395 -0.0685 6746TIP3 H181747 6.559 2.849 8.314 0.0479 -1.5571 0.8602 6746TIP3 H281748 6.673 2.946 8.337 -2.5283 2.2410 -1.3446 6747TIP3 OH281749 0.047 9.818 10.559 0.2753 0.0798 -0.2338 6747TIP3 H181750 0.063 9.790 10.469 -0.1742 -1.3970 0.1270 6747TIP3 H281751 0.032 9.737 10.608 -1.8852 0.9723 0.7214 6748TIP3 OH281752 4.831 9.443 0.694 0.7187 -0.3227 0.3185 6748TIP3 H181753 4.788 9.503 0.756 -0.7853 -0.2301 -0.7705 6748TIP3 H281754 4.763 9.381 0.670 0.8692 0.4267 -2.2472 6749TIP3 OH281755 8.625 10.009 1.516 -0.2980 0.0099 -0.1545 6749TIP3 H181756 8.592 9.931 1.562 -0.5578 0.5144 0.5253 6749TIP3 H281757 8.646 9.977 1.428 -2.1682 -0.4384 -0.4906 6750TIP3 OH281758 4.139 2.754 1.564 0.1551 -0.2462 -0.0739 6750TIP3 H181759 4.216 2.760 1.621 0.1067 0.1457 -0.0462 6750TIP3 H281760 4.170 2.705 1.488 0.7120 0.7339 -0.5061 6751TIP3 OH281761 7.267 9.072 0.671 0.2306 0.4827 -0.0611 6751TIP3 H181762 7.211 9.069 0.593 -0.2458 -1.4142 0.2956 6751TIP3 H281763 7.223 9.134 0.729 -0.3123 0.6827 -0.6704 6752TIP3 OH281764 2.487 4.374 10.151 0.4068 -0.6899 0.5900 6752TIP3 H181765 2.400 4.404 10.176 0.1188 -1.1416 0.1163 6752TIP3 H281766 2.474 4.322 10.072 1.2030 -0.0967 0.0564 6753TIP3 OH281767 9.771 8.733 7.252 0.1371 -0.0551 -0.5085 6753TIP3 H181768 9.693 8.682 7.230 0.8366 -0.7939 -1.3222 6753TIP3 H281769 9.737 8.819 7.276 -1.1061 -0.9568 1.2454 6754TIP3 OH281770 7.839 10.043 0.000 0.1749 0.7284 -0.7850 6754TIP3 H181771 7.792 10.066 10.988 -0.7392 -0.7866 -0.7085 6754TIP3 H281772 7.926 10.015 11.038 0.2657 1.3610 -1.1251 6755TIP3 OH281773 7.015 9.162 1.265 0.5113 0.2074 0.2507 6755TIP3 H181774 7.008 9.100 1.338 0.0664 0.6820 0.6094 6755TIP3 H281775 6.926 9.195 1.252 0.6787 0.5005 -0.1840 6756TIP3 OH281776 9.472 6.979 7.529 -0.6848 0.4331 -0.6749 6756TIP3 H181777 9.530 7.045 7.492 0.1798 0.4812 0.7158 6756TIP3 H281778 9.396 7.028 7.562 -0.2690 0.6859 -0.0836 6757TIP3 OH281779 11.861 5.494 8.701 0.5185 -0.2142 0.0754 6757TIP3 H181780 11.870 5.409 8.659 2.1294 0.1804 -0.4543 6757TIP3 H281781 11.774 5.524 8.676 0.5324 -1.0311 -1.0206 6758TIP3 OH281782 9.564 11.392 9.863 0.9256 -0.0463 -0.1310 6758TIP3 H181783 9.572 11.450 9.787 1.0167 -1.1217 -0.9652 6758TIP3 H281784 9.470 11.381 9.876 0.7185 3.2047 2.3673 6759TIP3 OH281785 1.769 11.854 1.651 -0.2552 -0.0199 -0.3107 6759TIP3 H181786 1.753 11.922 1.715 0.2586 0.8844 -1.1138 6759TIP3 H281787 1.683 11.819 1.630 -0.5474 0.5601 -0.0770 6760TIP3 OH281788 3.301 7.063 1.460 -0.2597 0.4511 -0.3505 6760TIP3 H181789 3.270 7.139 1.509 2.8936 1.4275 0.3598 6760TIP3 H281790 3.254 7.066 1.378 -1.2695 2.3477 0.2416 6761TIP3 OH281791 10.513 6.161 8.067 -0.2267 0.2382 0.4760 6761TIP3 H181792 10.473 6.245 8.045 0.8084 0.5429 -0.2577 6761TIP3 H281793 10.598 6.162 8.023 0.9722 -0.0523 2.6415 6762TIP3 OH281794 8.397 7.502 10.119 -0.2214 0.0964 -0.4163 6762TIP3 H181795 8.476 7.453 10.142 -1.1721 -2.3586 -1.9632 6762TIP3 H281796 8.427 7.592 10.108 2.0012 -0.4257 0.7174 6763TIP3 OH281797 6.013 0.374 10.368 -0.0942 0.3933 -1.2043 6763TIP3 H181798 5.993 0.446 10.309 -1.3943 0.6466 -0.4873 6763TIP3 H281799 6.080 0.410 10.427 -1.2046 1.2740 -0.4330 6764TIP3 OH281800 10.042 4.624 2.833 0.4680 -0.1343 -0.0481 6764TIP3 H181801 10.082 4.710 2.825 2.5514 -1.1921 -1.7735 6764TIP3 H281802 10.092 4.567 2.775 -1.6099 -2.2787 0.0690 6765TIP3 OH281803 5.294 11.355 10.481 0.3072 -0.3042 -0.0133 6765TIP3 H181804 5.311 11.359 10.387 4.8482 1.8538 0.6087 6765TIP3 H281805 5.326 11.269 10.508 1.6134 0.1026 -0.1787 6766TIP3 OH281806 9.447 1.682 10.368 0.1052 0.1625 -0.6790 6766TIP3 H181807 9.413 1.596 10.341 -0.0763 0.2300 -0.6667 6766TIP3 H281808 9.376 1.720 10.419 0.6208 -0.1526 0.2815 6767TIP3 OH281809 8.967 7.243 0.636 -0.1295 -0.4766 -0.3570 6767TIP3 H181810 8.886 7.199 0.662 -0.6371 0.4148 -0.4010 6767TIP3 H281811 8.967 7.324 0.686 -0.1449 0.3573 -1.6679 6768TIP3 OH281812 3.855 8.460 0.821 0.1729 -1.3582 0.2043 6768TIP3 H181813 3.836 8.548 0.852 -2.7755 -0.7536 -2.8104 6768TIP3 H281814 3.945 8.466 0.788 -0.2694 0.8498 -0.7937 6769TIP3 OH281815 11.566 12.087 7.901 0.2056 -0.5826 -0.6526 6769TIP3 H181816 11.583 12.138 7.822 -0.5174 0.1606 -0.3444 6769TIP3 H281817 11.610 12.136 7.971 -0.1213 -0.6107 -0.4252 6770TIP3 OH281818 7.679 11.463 9.186 0.4519 -0.1439 0.4718 6770TIP3 H181819 7.591 11.456 9.148 -0.3346 0.2281 2.1063 6770TIP3 H281820 7.733 11.406 9.132 -1.1474 -1.6775 0.3894 6771TIP3 OH281821 4.205 2.823 8.204 0.0875 -0.2901 -0.4815 6771TIP3 H181822 4.165 2.873 8.133 0.2808 0.0711 -0.3387 6771TIP3 H281823 4.291 2.796 8.170 0.0281 -0.4334 -0.5185 6772TIP3 OH281824 9.970 0.162 10.396 1.1137 -0.0157 -0.4239 6772TIP3 H181825 9.876 0.145 10.395 1.0736 0.0103 1.0414 6772TIP3 H281826 9.979 0.249 10.359 0.7547 -0.7322 -2.3055 6773TIP3 OH281827 11.292 9.325 1.393 -0.2784 0.3432 -1.0026 6773TIP3 H181828 11.313 9.362 1.308 2.7996 -2.3301 -1.5864 6773TIP3 H281829 11.368 9.344 1.448 -1.6775 0.9628 0.8560 6774TIP3 OH281830 6.755 6.308 1.961 -0.2707 -0.0280 -0.2737 6774TIP3 H181831 6.767 6.220 1.926 1.0551 0.1335 -0.2667 6774TIP3 H281832 6.812 6.311 2.038 1.1998 1.4406 -1.3718 6775TIP3 OH281833 10.897 7.452 6.454 -0.3271 0.0898 0.2958 6775TIP3 H181834 10.882 7.461 6.548 -0.7148 -1.7376 0.4400 6775TIP3 H281835 10.902 7.358 6.439 -0.4914 0.3336 -1.5617 6776TIP3 OH281836 6.456 9.118 7.939 0.1398 -0.0804 0.3810 6776TIP3 H181837 6.383 9.072 7.899 0.5566 1.5488 -2.5262 6776TIP3 H281838 6.423 9.207 7.955 0.8819 0.1058 0.9534 6777TIP3 OH281839 8.313 4.850 1.717 0.5983 0.3423 -0.6878 6777TIP3 H181840 8.294 4.900 1.796 -1.6232 -0.4099 -0.6813 6777TIP3 H281841 8.333 4.761 1.748 0.8649 0.3167 -0.9231 6778TIP3 OH281842 0.770 7.584 1.440 -0.0693 0.0291 -0.0268 6778TIP3 H181843 0.771 7.489 1.449 0.3745 0.0912 0.6959 6778TIP3 H281844 0.731 7.615 1.522 0.9732 0.5071 0.3070 6779TIP3 OH281845 6.250 3.053 10.083 -0.2980 -0.1588 -1.0077 6779TIP3 H181846 6.199 3.119 10.036 0.1987 1.4128 0.5196 6779TIP3 H281847 6.218 2.970 10.049 -4.4328 0.6292 0.2926 6780TIP3 OH281848 7.154 3.192 7.915 -0.4613 -0.8567 -0.4481 6780TIP3 H181849 7.074 3.241 7.895 -0.5981 -0.8574 0.0667 6780TIP3 H281850 7.138 3.157 8.003 0.7432 0.4482 0.3273 6781TIP3 OH281851 4.085 5.074 10.033 0.2638 0.1495 -0.0484 6781TIP3 H181852 3.995 5.085 10.064 -0.5307 0.6700 -2.3702 6781TIP3 H281853 4.126 5.159 10.048 1.1766 -0.7069 3.1323 6782TIP3 OH281854 2.158 7.152 7.449 -0.0964 -0.2432 0.4977 6782TIP3 H181855 2.118 7.239 7.443 1.7501 0.5679 -0.9306 6782TIP3 H281856 2.251 7.167 7.437 0.0746 -2.6172 -2.1871 6783TIP3 OH281857 9.136 1.209 9.258 -0.8166 0.7292 0.0745 6783TIP3 H181858 9.225 1.225 9.225 -0.5525 1.5684 1.1516 6783TIP3 H281859 9.087 1.286 9.230 -1.6689 -0.4745 -1.9743 6784TIP3 OH281860 1.987 5.174 1.267 0.2343 -0.3755 -0.5823 6784TIP3 H181861 2.073 5.132 1.270 0.5466 0.3207 0.5891 6784TIP3 H281862 2.002 5.257 1.222 -0.0483 -0.7124 -1.3242 6785TIP3 OH281863 8.132 5.066 8.262 -0.2286 0.1424 -0.0160 6785TIP3 H181864 8.181 5.030 8.188 -1.0787 1.3061 -1.1568 6785TIP3 H281865 8.149 5.003 8.333 3.7716 0.9640 0.0052 6786TIP3 OH281866 8.206 6.958 3.490 0.0577 -0.5069 0.2048 6786TIP3 H181867 8.238 6.952 3.400 0.6561 -1.3434 0.4642 6786TIP3 H281868 8.266 6.904 3.541 -1.6380 -1.9972 0.7367 6787TIP3 OH281869 2.699 10.036 7.757 -0.1725 0.2909 -0.1405 6787TIP3 H181870 2.752 9.984 7.696 0.4714 0.4483 0.2736 6787TIP3 H281871 2.678 9.976 7.828 1.0472 0.7192 0.6164 6788TIP3 OH281872 0.029 3.898 9.559 0.0202 0.3277 -0.1931 6788TIP3 H181873 0.035 3.841 9.482 1.5733 0.0021 0.1205 6788TIP3 H281874 12.126 3.861 9.611 1.0233 -1.4076 0.0372 6789TIP3 OH281875 1.778 11.099 2.294 -0.6117 0.5605 -0.8292 6789TIP3 H181876 1.783 11.011 2.259 1.8332 1.0036 -1.7980 6789TIP3 H281877 1.747 11.153 2.221 -0.1125 0.7968 -0.8706 6790TIP3 OH281878 5.774 9.630 0.356 0.4368 -0.2980 0.5135 6790TIP3 H181879 5.833 9.562 0.388 -0.9683 -1.1246 1.4657 6790TIP3 H281880 5.788 9.704 0.417 -0.8654 -1.1940 1.9770 6791TIP3 OH281881 3.185 8.788 2.574 -0.5139 0.2188 -0.3048 6791TIP3 H181882 3.103 8.800 2.527 0.8372 1.3903 -2.5499 6791TIP3 H281883 3.247 8.846 2.529 1.3501 0.0331 1.8327 6792TIP3 OH281884 3.006 4.168 9.322 0.3431 0.0481 0.2219 6792TIP3 H181885 3.033 4.181 9.231 -0.3841 -1.4657 -0.2540 6792TIP3 H281886 2.955 4.246 9.343 0.3256 0.3201 -0.7665 6793TIP3 OH281887 5.964 0.593 10.182 -1.0659 -1.0955 0.1277 6793TIP3 H181888 6.051 0.571 10.150 -0.3988 -0.6827 1.5310 6793TIP3 H281889 5.909 0.596 10.104 0.4638 -0.0512 -0.9761 6794TIP3 OH281890 11.341 11.339 10.263 -0.1714 -0.1168 -0.4406 6794TIP3 H181891 11.289 11.410 10.301 0.8961 -0.4311 1.7716 6794TIP3 H281892 11.431 11.371 10.267 0.3928 -1.7453 1.1267 6795TIP3 OH281893 7.977 1.534 8.745 -0.7787 0.5765 0.2364 6795TIP3 H181894 7.885 1.513 8.732 -0.9309 1.1675 0.3235 6795TIP3 H281895 7.979 1.585 8.826 -0.6894 2.5501 -0.9486 6796TIP3 OH281896 11.655 4.481 7.928 -0.1662 -0.4241 -0.1287 6796TIP3 H181897 11.679 4.571 7.903 0.4993 -0.6874 -0.4834 6796TIP3 H281898 11.631 4.487 8.020 0.1657 0.0705 -0.0700 6797TIP3 OH281899 1.377 11.975 9.764 -0.1455 0.8353 -0.5004 6797TIP3 H181900 1.454 12.023 9.736 -0.1131 2.6613 2.3034 6797TIP3 H281901 1.396 11.949 9.854 -2.2915 0.1869 -0.1651 6798TIP3 OH281902 6.726 9.604 2.451 0.5826 -0.3799 0.3128 6798TIP3 H181903 6.809 9.617 2.496 -0.1117 0.2797 1.4745 6798TIP3 H281904 6.684 9.691 2.454 -0.4204 -0.8508 0.3544 6799TIP3 OH281905 11.679 5.399 10.206 0.1268 0.3100 0.0721 6799TIP3 H181906 11.609 5.341 10.177 -0.4684 0.6645 0.7727 6799TIP3 H281907 11.757 5.344 10.204 -0.0277 0.1052 -1.4033 6800TIP3 OH281908 3.219 2.659 9.963 0.4645 -0.3465 -0.6486 6800TIP3 H181909 3.137 2.683 10.005 0.4671 1.7755 -1.6983 6800TIP3 H281910 3.261 2.597 10.023 -1.2390 -0.3629 0.5674 6801TIP3 OH281911 12.069 7.023 0.744 0.0684 0.4266 -0.1329 6801TIP3 H181912 12.160 7.006 0.719 0.7129 -1.4331 2.8756 6801TIP3 H281913 12.018 6.959 0.696 0.3846 1.1232 -1.4343 6802TIP3 OH281914 11.004 0.160 8.905 0.3974 0.3276 -0.1123 6802TIP3 H181915 11.035 0.108 8.830 -2.0104 -0.8004 -0.4193 6802TIP3 H281916 10.926 0.204 8.872 -1.1001 -0.6998 1.8896 6803TIP3 OH281917 7.425 3.021 0.467 -0.2396 -0.0100 0.4404 6803TIP3 H181918 7.518 3.037 0.483 0.4894 -1.3477 -1.8880 6803TIP3 H281919 7.420 2.926 0.453 -2.0886 -0.0486 1.0774 6804TIP3 OH281920 8.693 3.207 8.715 0.0105 -0.0725 -0.4312 6804TIP3 H181921 8.697 3.249 8.629 1.6822 -1.3773 -1.0426 6804TIP3 H281922 8.602 3.217 8.742 -0.4763 0.6815 -2.1831 6805TIP3 OH281923 2.789 7.262 2.650 -0.1003 -0.3001 -0.0323 6805TIP3 H181924 2.828 7.345 2.623 -1.6033 0.7812 0.9670 6805TIP3 H281925 2.695 7.275 2.639 -0.3529 -1.9741 -0.0822 6806TIP3 OH281926 4.558 11.324 1.579 0.4069 -0.5608 0.3559 6806TIP3 H181927 4.532 11.406 1.538 -0.0027 0.2776 2.1921 6806TIP3 H281928 4.637 11.298 1.533 -0.8044 -0.4507 -1.8956 6807TIP3 OH281929 0.533 4.000 9.861 0.1898 -0.3091 0.0116 6807TIP3 H181930 0.471 4.056 9.815 0.5310 0.1258 0.0691 6807TIP3 H281931 0.535 3.918 9.811 -1.7216 -1.0048 0.9874 6808TIP3 OH281932 3.487 11.993 9.305 -0.0859 0.2839 0.5439 6808TIP3 H181933 3.428 11.967 9.376 -1.7560 1.7282 -0.2429 6808TIP3 H281934 3.565 11.939 9.318 -0.6723 -0.1078 2.9629 6809TIP3 OH281935 8.795 5.183 10.551 -0.0292 -0.4102 0.0050 6809TIP3 H181936 8.843 5.234 10.486 -0.9066 0.2763 -0.1323 6809TIP3 H281937 8.777 5.100 10.509 -0.2783 -0.1006 -0.5043 6810TIP3 OH281938 0.068 8.005 7.444 -0.4065 0.8933 0.1755 6810TIP3 H181939 0.117 7.941 7.392 -1.6685 -1.1509 1.3502 6810TIP3 H281940 0.055 8.079 7.385 1.4545 0.2504 -1.1217 6811TIP3 OH281941 10.605 3.594 0.122 -0.6595 -0.4027 -0.8244 6811TIP3 H181942 10.584 3.504 0.100 0.1043 -0.7950 0.0001 6811TIP3 H281943 10.682 3.615 0.067 -1.1743 -0.0538 -1.4294 6812TIP3 OH281944 8.494 2.203 1.169 0.4569 0.2941 0.1714 6812TIP3 H181945 8.479 2.111 1.192 0.8023 0.1388 -0.2157 6812TIP3 H281946 8.535 2.200 1.083 -0.4322 0.8579 -0.2780 6813TIP3 OH281947 7.763 6.873 0.679 -0.0970 0.4283 -0.2658 6813TIP3 H181948 7.854 6.856 0.655 0.1592 1.5861 -0.1946 6813TIP3 H281949 7.711 6.832 0.609 0.4808 -0.1615 -0.3509 6814TIP3 OH281950 7.196 1.176 8.077 -0.1681 0.4148 -0.1522 6814TIP3 H181951 7.286 1.188 8.047 1.3035 -1.5298 2.9378 6814TIP3 H281952 7.169 1.091 8.041 -0.0828 0.1841 0.3170 6815TIP3 OH281953 6.030 7.078 11.019 0.5866 -0.0621 0.8565 6815TIP3 H181954 6.080 7.001 11.044 1.1940 0.2742 0.6830 6815TIP3 H281955 5.939 7.053 11.034 0.7875 -0.7614 0.9354 6816TIP3 OH281956 3.123 1.537 1.834 0.8459 0.2760 -0.3064 6816TIP3 H181957 3.125 1.524 1.739 0.4283 -2.7537 0.0035 6816TIP3 H281958 3.031 1.557 1.854 0.3129 -1.8568 -0.3441 6817TIP3 OH281959 1.120 11.617 9.658 -0.2654 0.1525 -0.3982 6817TIP3 H181960 1.071 11.673 9.718 0.6647 0.4459 0.1111 6817TIP3 H281961 1.160 11.679 9.596 -1.3457 -0.1538 -1.4439 6818TIP3 OH281962 11.556 5.638 0.705 -0.3168 -0.6523 -0.4891 6818TIP3 H181963 11.624 5.602 0.648 0.3465 -0.1970 -0.0041 6818TIP3 H281964 11.549 5.730 0.679 -0.2479 -0.5247 -0.0712 6819TIP3 OH281965 1.431 7.028 2.836 -0.4507 -0.0332 0.1286 6819TIP3 H181966 1.479 6.986 2.764 1.3903 0.7078 0.8732 6819TIP3 H281967 1.402 7.112 2.799 -0.8304 -0.2947 -0.1864 6820TIP3 OH281968 5.257 11.546 8.888 -0.0899 0.4961 -0.1441 6820TIP3 H181969 5.284 11.517 8.976 -0.3081 0.4570 -0.0895 6820TIP3 H281970 5.214 11.469 8.850 0.2827 0.4147 -0.4054 6821TIP3 OH281971 6.539 11.010 1.013 0.2467 0.3931 0.0302 6821TIP3 H181972 6.558 10.956 1.089 0.0254 1.2651 0.7139 6821TIP3 H281973 6.603 11.081 1.016 0.0440 0.6050 -0.4269 6822TIP3 OH281974 3.646 1.747 3.606 0.3166 0.1788 -0.4324 6822TIP3 H181975 3.720 1.789 3.649 0.1222 0.1593 -0.0740 6822TIP3 H281976 3.622 1.675 3.664 -2.1249 2.1697 1.2357 6823TIP3 OH281977 10.098 10.843 10.617 -0.5580 0.1702 0.3186 6823TIP3 H181978 10.138 10.831 10.703 -0.1591 0.2611 0.1458 6823TIP3 H281979 10.004 10.827 10.632 -0.3513 -0.9642 0.5502 6824TIP3 OH281980 8.310 9.264 9.628 -0.3941 0.3041 0.1858 6824TIP3 H181981 8.369 9.191 9.607 -1.1852 -0.0693 -0.8041 6824TIP3 H281982 8.227 9.221 9.650 -0.3731 0.8325 1.3563 6825TIP3 OH281983 6.120 6.976 0.196 -0.1623 0.1298 0.0085 6825TIP3 H181984 6.188 7.042 0.210 -0.6966 1.0271 -1.3283 6825TIP3 H281985 6.038 7.022 0.215 -0.5218 -0.2548 -0.5790 6826TIP3 OH281986 5.952 4.875 8.521 0.8026 -0.2264 -0.2613 6826TIP3 H181987 5.932 4.969 8.514 0.5525 -0.2783 -0.2622 6826TIP3 H281988 5.989 4.853 8.436 0.9257 -0.1116 -0.2367 6827TIP3 OH281989 8.662 2.496 1.200 -0.1551 -0.4402 -0.3445 6827TIP3 H181990 8.681 2.410 1.238 -1.3072 -0.9943 -0.9434 6827TIP3 H281991 8.628 2.476 1.112 1.5467 0.7533 -1.3366 6828TIP3 OH281992 0.524 9.129 0.687 0.4973 -0.2198 0.5527 6828TIP3 H181993 0.561 9.214 0.667 -0.0150 0.9188 3.8533 6828TIP3 H281994 0.430 9.139 0.673 0.6058 -0.9972 -1.1040 6829TIP3 OH281995 10.945 9.671 7.044 0.2071 0.0334 0.9644 6829TIP3 H181996 10.929 9.636 7.131 0.4774 -1.0961 0.5812 6829TIP3 H281997 11.023 9.726 7.054 0.1409 0.0399 1.4596 6830TIP3 OH281998 8.262 6.536 10.808 1.0212 0.1689 0.1407 6830TIP3 H181999 8.246 6.607 10.746 1.1086 -1.1352 -1.4410 6830TIP3 H282000 8.176 6.495 10.821 1.1082 0.0760 0.4459 6831TIP3 OH282001 5.604 3.769 0.442 -0.2903 -0.2563 0.4775 6831TIP3 H182002 5.689 3.729 0.422 0.7838 2.0460 0.1161 6831TIP3 H282003 5.546 3.737 0.374 0.8834 -0.1129 -0.6288 6832TIP3 OH282004 10.755 10.464 1.996 -0.5458 0.2595 0.6423 6832TIP3 H182005 10.840 10.419 1.994 -1.1812 -0.9929 0.9949 6832TIP3 H282006 10.717 10.439 2.080 -0.9951 1.3488 0.7809 6833TIP3 OH282007 9.149 5.619 2.501 0.4566 0.3190 0.2650 6833TIP3 H182008 9.139 5.674 2.423 -2.0287 2.5640 1.9655 6833TIP3 H282009 9.116 5.674 2.573 0.4043 -2.4713 2.5298 6834TIP3 OH282010 1.556 8.789 9.617 -0.3225 -0.3818 -0.5958 6834TIP3 H182011 1.605 8.860 9.658 0.8628 -1.6119 0.1911 6834TIP3 H282012 1.618 8.748 9.558 -0.6925 -1.3769 -0.3046 6835TIP3 OH282013 8.701 9.024 1.981 0.3680 0.0843 0.0848 6835TIP3 H182014 8.626 9.022 1.921 0.8972 -2.9268 -0.5940 6835TIP3 H282015 8.697 9.112 2.020 -2.3784 0.7019 -1.3172 6836TIP3 OH282016 11.034 8.537 9.381 0.3393 0.5035 0.1538 6836TIP3 H182017 10.940 8.517 9.375 0.2212 1.0724 0.0920 6836TIP3 H282018 11.044 8.620 9.334 0.7238 0.9080 0.9409 6837TIP3 OH282019 11.224 0.560 8.876 0.2819 0.1251 0.4320 6837TIP3 H182020 11.190 0.480 8.917 0.4504 -0.3307 -0.2973 6837TIP3 H282021 11.281 0.528 8.805 2.2055 0.8651 1.5744 6838TIP3 OH282022 9.066 3.957 1.299 -0.7054 -0.2224 -0.4849 6838TIP3 H182023 9.061 4.024 1.368 -1.0639 1.0713 -1.7058 6838TIP3 H282024 9.158 3.930 1.298 -0.8969 -1.0468 1.1760 6839TIP3 OH282025 3.162 8.715 9.923 -0.3769 0.0496 -0.0230 6839TIP3 H182026 3.153 8.729 9.828 0.1089 0.7636 0.0303 6839TIP3 H282027 3.188 8.800 9.957 -0.3527 -0.2555 0.7298 6840TIP3 OH282028 6.482 3.378 9.680 -0.3681 0.2392 -0.5124 6840TIP3 H182029 6.570 3.340 9.679 -1.9924 -4.0317 -0.4800 6840TIP3 H282030 6.463 3.390 9.773 -0.1277 0.3473 -0.4765 6841TIP3 OH282031 4.110 7.493 1.275 0.9759 0.0002 -0.2988 6841TIP3 H182032 4.108 7.442 1.194 2.9884 0.0076 -0.3960 6841TIP3 H282033 4.163 7.440 1.335 1.2525 0.9563 0.3146 6842TIP3 OH282034 4.647 8.670 8.170 -0.3846 -0.0371 0.3063 6842TIP3 H182035 4.620 8.746 8.222 -0.0737 0.0411 0.3542 6842TIP3 H282036 4.612 8.595 8.219 -0.3894 0.0555 0.4481 6843TIP3 OH282037 4.612 0.678 1.659 0.5401 0.5932 -0.1025 6843TIP3 H182038 4.664 0.623 1.717 -1.3222 0.8244 1.9122 6843TIP3 H282039 4.521 0.659 1.682 -0.2331 1.9718 -1.7740 6844TIP3 OH282040 7.174 11.975 3.174 -0.0328 -0.3029 -0.1206 6844TIP3 H182041 7.161 11.949 3.265 -0.3471 -0.4340 -0.2025 6844TIP3 H282042 7.217 11.899 3.134 -1.0800 -0.7706 -0.3943 6845TIP3 OH282043 10.646 5.705 1.196 0.0980 -0.2026 -0.4088 6845TIP3 H182044 10.609 5.618 1.182 0.4172 -0.7323 1.6621 6845TIP3 H282045 10.732 5.702 1.155 -0.7430 -0.0897 -2.2801 6846TIP3 OH282046 3.354 6.600 2.093 0.0845 0.7194 0.4735 6846TIP3 H182047 3.361 6.649 2.011 0.1524 -0.5677 -0.3097 6846TIP3 H282048 3.353 6.509 2.066 -2.0401 0.3050 1.7502 6847TIP3 OH282049 11.891 10.214 2.287 -0.1536 -0.3982 -0.0725 6847TIP3 H182050 11.828 10.233 2.356 0.3040 -0.2504 0.3015 6847TIP3 H282051 11.945 10.293 2.280 0.1800 -0.6332 -0.1948 6848TIP3 OH282052 2.905 0.502 1.257 0.2836 -0.0359 -0.0494 6848TIP3 H182053 2.867 0.418 1.283 -1.0881 0.8562 0.9918 6848TIP3 H282054 2.915 0.550 1.339 -0.3463 1.3699 -0.7595 6849TIP3 OH282055 2.390 0.534 2.296 -0.5936 -0.2015 -0.1725 6849TIP3 H182056 2.406 0.522 2.389 0.1484 -0.0522 -0.2717 6849TIP3 H282057 2.441 0.465 2.254 -0.9871 -0.3178 -0.4648 6850TIP3 OH282058 11.862 6.350 1.669 -0.7162 -0.4228 -0.2040 6850TIP3 H182059 11.952 6.317 1.664 -0.8519 -0.8799 0.3577 6850TIP3 H282060 11.823 6.323 1.585 -0.6919 -1.3203 0.0550 6851TIP3 OH282061 8.846 11.620 1.663 -0.2794 0.0472 -0.0104 6851TIP3 H182062 8.807 11.705 1.644 -1.3432 -0.8372 -2.1969 6851TIP3 H282063 8.883 11.591 1.579 -0.2218 -1.7662 0.5918 6852TIP3 OH282064 0.276 11.774 1.512 -0.0478 0.1768 0.2873 6852TIP3 H182065 0.368 11.750 1.526 0.4502 -0.6557 -3.3830 6852TIP3 H282066 0.227 11.693 1.530 0.2203 -0.0177 0.1592 6853TIP3 OH282067 0.602 2.303 7.516 -0.2789 -0.3733 0.2665 6853TIP3 H182068 0.591 2.374 7.580 -0.4662 -0.1095 -0.0557 6853TIP3 H282069 0.512 2.279 7.492 -0.2385 1.3747 -1.9177 6854TIP3 OH282070 10.620 11.143 9.469 0.5540 -0.2843 -0.4751 6854TIP3 H182071 10.535 11.183 9.489 0.7648 0.1725 -0.4939 6854TIP3 H282072 10.628 11.072 9.533 0.8854 0.6931 0.5908 6855TIP3 OH282073 6.078 0.907 10.851 0.3892 0.0858 0.4250 6855TIP3 H182074 6.005 0.947 10.898 1.0061 0.4877 1.0454 6855TIP3 H282075 6.036 0.850 10.786 -0.5025 1.7748 -0.5250 6856TIP3 OH282076 10.072 8.719 10.563 0.2901 0.2170 0.1627 6856TIP3 H182077 10.141 8.773 10.602 1.2036 -1.0257 0.3335 6856TIP3 H282078 10.091 8.719 10.470 0.7300 -0.4099 0.2517 6857TIP3 OH282079 3.128 0.011 9.914 -0.3321 0.1018 -0.7758 6857TIP3 H182080 3.189 12.106 9.899 3.4407 3.3252 -3.6337 6857TIP3 H282081 3.160 0.053 9.994 0.3949 0.9590 -1.4834 6858TIP3 OH282082 1.003 8.063 10.781 0.7435 -0.4483 0.0926 6858TIP3 H182083 1.087 8.103 10.803 0.3831 0.8782 -0.8485 6858TIP3 H282084 0.938 8.125 10.811 0.2133 0.9272 -3.4686 6859TIP3 OH282085 12.007 11.068 1.181 -0.5751 0.5915 -0.4876 6859TIP3 H182086 12.081 11.017 1.149 -0.7386 0.0858 -0.0559 6859TIP3 H282087 12.006 11.146 1.124 0.3205 0.6380 -0.4509 6860TIP3 OH282088 1.122 3.164 2.060 0.3311 -0.1551 -0.5069 6860TIP3 H182089 1.190 3.177 2.126 1.2129 -1.4124 -1.1081 6860TIP3 H282090 1.170 3.131 1.984 -0.9894 -1.3868 -0.8430 6861TIP3 OH282091 9.469 6.706 2.856 0.3983 -0.7360 -0.0225 6861TIP3 H182092 9.477 6.670 2.945 -1.9449 -0.5538 0.3472 6861TIP3 H282093 9.475 6.801 2.868 -0.2716 -0.6907 0.0300 6862TIP3 OH282094 10.353 2.378 9.408 0.1083 -0.0292 -0.4354 6862TIP3 H182095 10.402 2.305 9.445 2.1377 1.4976 0.0688 6862TIP3 H282096 10.420 2.443 9.386 -1.6866 2.5530 1.1039 6863TIP3 OH282097 10.479 7.965 6.981 -0.2528 0.8240 -0.6520 6863TIP3 H182098 10.500 7.872 6.995 0.5618 1.0539 -0.2784 6863TIP3 H282099 10.417 7.986 7.050 -0.2023 0.6353 -0.5473 6864TIP3 OH282100 5.508 6.381 9.673 -0.2961 -0.2009 0.3054 6864TIP3 H182101 5.519 6.395 9.767 -1.1442 -1.6089 0.6550 6864TIP3 H282102 5.433 6.435 9.649 -1.6574 -1.7144 0.9936 6865TIP3 OH282103 5.213 1.257 7.770 -0.0352 0.6429 -0.1528 6865TIP3 H182104 5.304 1.285 7.762 -0.5182 1.9514 -1.4210 6865TIP3 H282105 5.211 1.170 7.729 0.9702 -0.2166 1.5095 6866TIP3 OH282106 7.598 0.197 0.818 -0.3649 -0.2334 -0.0304 6866TIP3 H182107 7.578 0.184 0.911 0.4791 -0.6692 0.0958 6866TIP3 H282108 7.691 0.176 0.810 -0.8039 -1.9888 -1.2838 6867TIP3 OH282109 7.642 0.665 9.791 -0.3321 -0.3341 -0.2136 6867TIP3 H182110 7.580 0.727 9.754 -0.4688 -0.1116 0.3811 6867TIP3 H282111 7.589 0.590 9.817 -0.0201 -1.2138 -2.0000 6868TIP3 OH282112 4.278 2.363 4.217 -0.1837 -0.5419 0.3393 6868TIP3 H182113 4.249 2.377 4.127 -1.3272 0.3256 0.8131 6868TIP3 H282114 4.209 2.403 4.271 0.6532 -0.7182 1.5876 6869TIP3 OH282115 7.645 7.866 2.195 -0.0950 -0.2984 0.2151 6869TIP3 H182116 7.589 7.885 2.270 0.8312 -5.1627 2.5273 6869TIP3 H282117 7.734 7.870 2.229 0.5584 0.1155 -1.4341 6870TIP3 OH282118 1.253 5.381 1.159 -0.4619 0.1311 0.0681 6870TIP3 H182119 1.263 5.295 1.118 1.1180 0.7567 -0.9611 6870TIP3 H282120 1.165 5.410 1.134 0.3759 0.4200 -2.8926 6871TIP3 OH282121 1.894 8.074 2.433 -0.1475 -0.1767 0.0773 6871TIP3 H182122 1.909 8.149 2.490 0.1537 -1.4219 1.7140 6871TIP3 H282123 1.979 8.029 2.429 0.1520 0.4379 -2.2923 6872TIP3 OH282124 1.726 0.102 10.062 -0.5353 0.0644 -0.1431 6872TIP3 H182125 1.632 0.102 10.045 -0.0760 -0.4359 -3.2706 6872TIP3 H282126 1.755 0.190 10.036 -0.1513 0.3502 1.1732 6873TIP3 OH282127 2.908 0.119 10.136 -0.3418 -0.2349 0.0868 6873TIP3 H182128 2.853 0.063 10.191 -2.1235 1.9075 0.6452 6873TIP3 H282129 2.890 0.089 10.047 -1.4249 -0.4277 0.3545 6874TIP3 OH282130 4.965 7.289 1.296 0.5160 0.1922 0.0177 6874TIP3 H182131 4.964 7.194 1.292 0.8120 0.2086 -0.7706 6874TIP3 H282132 5.051 7.310 1.334 -0.0664 0.1338 1.4273 6875TIP3 OH282133 5.280 2.327 9.378 -0.1963 -0.5436 0.4248 6875TIP3 H182134 5.303 2.320 9.285 2.0546 1.3432 0.7435 6875TIP3 H282135 5.358 2.296 9.424 -1.2512 -1.3644 1.7193 6876TIP3 OH282136 6.082 6.795 1.496 0.0871 0.0927 0.4140 6876TIP3 H182137 6.177 6.810 1.497 0.0931 0.0484 0.5446 6876TIP3 H282138 6.063 6.759 1.582 0.1278 -1.0274 -0.0361 6877TIP3 OH282139 7.856 11.659 1.271 0.6733 0.4607 -0.6744 6877TIP3 H182140 7.898 11.603 1.337 -2.0614 1.5327 2.2588 6877TIP3 H282141 7.782 11.607 1.239 -0.0540 1.1893 -0.2308 6878TIP3 OH282142 1.104 10.653 8.398 0.5633 -0.3405 0.7658 6878TIP3 H182143 1.051 10.574 8.396 1.6271 -1.1499 2.5391 6878TIP3 H282144 1.095 10.686 8.487 1.3914 0.6597 0.5044 6879TIP3 OH282145 6.042 4.387 0.336 0.2711 -0.3099 -0.2106 6879TIP3 H182146 6.031 4.306 0.286 0.5272 -0.0979 -0.6146 6879TIP3 H282147 6.009 4.366 0.424 0.5367 -0.9119 -0.2553 6880TIP3 OH282148 0.685 10.465 2.338 -0.1317 0.1207 -0.0192 6880TIP3 H182149 0.651 10.531 2.278 1.1209 -0.3874 -1.3610 6880TIP3 H282150 0.746 10.512 2.395 1.8429 -0.0145 -1.8802 6881TIP3 OH282151 3.986 2.629 9.100 0.3190 -0.2641 0.4672 6881TIP3 H182152 3.929 2.583 9.038 1.1103 0.0936 -0.5516 6881TIP3 H282153 4.075 2.610 9.069 0.8329 -1.6059 2.5915 6882TIP3 OH282154 1.944 6.371 7.953 -0.2096 0.4765 -0.1125 6882TIP3 H182155 1.962 6.393 7.862 1.1003 -1.1119 -0.2655 6882TIP3 H282156 2.029 6.352 7.991 -1.0105 -2.2678 0.5056 6883TIP3 OH282157 9.637 5.309 10.550 0.7005 -0.0029 0.2146 6883TIP3 H182158 9.716 5.285 10.598 1.9425 1.9032 -0.7240 6883TIP3 H282159 9.587 5.362 10.612 2.2045 2.2797 -0.3562 6884TIP3 OH282160 1.457 9.273 8.278 0.6913 0.5899 0.0721 6884TIP3 H182161 1.389 9.298 8.340 1.7267 1.5214 0.8579 6884TIP3 H282162 1.525 9.339 8.289 0.8872 0.8100 -2.0989 6885TIP3 OH282163 0.596 10.148 8.663 0.5648 -0.3827 0.2894 6885TIP3 H182164 0.632 10.081 8.720 1.6818 0.9425 1.2002 6885TIP3 H282165 0.571 10.219 8.722 -1.0984 -0.1825 -0.5894 6886TIP3 OH282166 5.966 2.817 3.371 -0.0513 -0.1959 0.0269 6886TIP3 H182167 5.955 2.892 3.312 2.1931 0.2088 0.0424 6886TIP3 H282168 5.877 2.786 3.387 -0.8497 0.7032 -2.2485 6887TIP3 OH282169 8.026 10.834 3.826 0.1940 0.0415 0.1586 6887TIP3 H182170 8.008 10.748 3.864 0.7970 0.1547 0.7096 6887TIP3 H282171 7.942 10.861 3.789 -0.3587 -0.1768 1.2067 6888TIP3 OH282172 7.051 11.419 3.301 -0.2465 -0.2772 0.4084 6888TIP3 H182173 7.028 11.511 3.296 -2.4712 -0.6921 1.6992 6888TIP3 H282174 7.004 11.386 3.377 -0.0790 -2.6277 -0.4214 6889TIP3 OH282175 6.091 10.733 10.580 -0.6813 0.2955 -0.1748 6889TIP3 H182176 6.109 10.743 10.673 -0.0082 -0.0086 -0.2656 6889TIP3 H282177 6.073 10.639 10.569 1.7525 -0.1677 -0.7449 6890TIP3 OH282178 0.263 5.369 7.753 -0.0924 0.3243 0.4097 6890TIP3 H182179 0.293 5.293 7.803 3.8074 1.1783 -0.2707 6890TIP3 H282180 0.255 5.337 7.663 1.0694 0.5294 0.2115 6891TIP3 OH282181 10.364 2.247 1.279 0.0643 0.0842 0.3354 6891TIP3 H182182 10.298 2.264 1.212 -0.8028 -0.1021 1.1319 6891TIP3 H282183 10.329 2.174 1.329 0.9870 -0.1678 0.6291 6892TIP3 OH282184 0.121 1.422 8.322 -0.2259 0.2290 0.0027 6892TIP3 H182185 0.068 1.368 8.380 -1.1457 -0.1678 -1.1520 6892TIP3 H282186 0.116 1.510 8.360 1.5693 -0.4766 2.0891 6893TIP3 OH282187 3.067 3.654 9.259 0.2801 0.0469 -0.4757 6893TIP3 H182188 2.995 3.709 9.290 -1.1229 -0.4154 -2.7204 6893TIP3 H282189 3.138 3.716 9.238 -0.1824 0.6939 -0.1569 6894TIP3 OH282190 1.840 9.299 2.466 0.2332 0.2462 0.6112 6894TIP3 H182191 1.906 9.365 2.486 -0.1052 0.7676 0.0379 6894TIP3 H282192 1.878 9.248 2.395 0.3938 -0.0239 0.8905 6895TIP3 OH282193 8.990 8.483 7.738 0.1528 0.1642 0.0344 6895TIP3 H182194 8.912 8.517 7.695 1.6959 1.6883 -1.7908 6895TIP3 H282195 9.062 8.504 7.678 2.1190 -0.1492 2.1043 6896TIP3 OH282196 8.185 2.266 0.998 -0.3729 -0.3447 -0.0812 6896TIP3 H182197 8.131 2.205 1.048 -1.6282 0.2275 -0.7049 6896TIP3 H282198 8.249 2.299 1.061 -1.9441 0.4036 1.1695 6897TIP3 OH282199 1.622 8.187 9.263 -0.0708 0.2430 0.0533 6897TIP3 H182200 1.612 8.111 9.320 -0.6569 1.0334 1.0251 6897TIP3 H282201 1.695 8.236 9.301 0.1034 0.3351 -0.3913 6898TIP3 OH282202 10.295 5.180 1.379 -0.1200 0.0284 0.3085 6898TIP3 H182203 10.211 5.222 1.401 -0.5448 -0.9136 0.5385 6898TIP3 H282204 10.284 5.089 1.408 0.2664 -0.6049 -1.4012 6899TIP3 OH282205 12.090 3.101 0.087 -0.6132 0.3955 -0.5197 6899TIP3 H182206 12.132 3.182 0.059 2.2001 -0.7369 0.1057 6899TIP3 H282207 12.104 3.041 0.014 -2.6442 0.3923 -0.9665 6900TIP3 OH282208 8.279 3.979 2.594 0.4272 0.5598 -0.0302 6900TIP3 H182209 8.241 3.913 2.536 1.7056 -0.5134 0.3097 6900TIP3 H282210 8.235 3.966 2.678 1.9229 -1.1353 0.5562 6901TIP3 OH282211 5.901 6.685 1.689 0.0489 0.4594 -0.1131 6901TIP3 H182212 5.844 6.735 1.748 -0.7337 -0.5858 0.0574 6901TIP3 H282213 5.853 6.683 1.606 -0.5716 -1.0693 0.2429 6902TIP3 OH282214 5.760 8.574 2.369 -0.2885 0.6777 -0.3371 6902TIP3 H182215 5.776 8.518 2.445 -0.8662 -0.2496 -0.8805 6902TIP3 H282216 5.668 8.599 2.376 0.2018 2.4509 0.4520 6903TIP3 OH282217 2.568 3.658 3.231 -0.2452 0.0267 0.3713 6903TIP3 H182218 2.638 3.676 3.295 0.2461 0.6485 -0.3240 6903TIP3 H282219 2.488 3.687 3.275 0.3191 2.4682 -0.0351 6904TIP3 OH282220 7.089 1.651 3.611 0.2106 0.3069 0.2178 6904TIP3 H182221 7.013 1.643 3.668 -0.0623 -0.9945 -0.2849 6904TIP3 H282222 7.053 1.658 3.523 0.4972 5.2451 0.2547 6905TIP3 OH282223 2.377 2.916 1.592 0.3951 -0.5871 -0.1001 6905TIP3 H182224 2.388 2.871 1.508 1.0678 -2.2055 0.7918 6905TIP3 H282225 2.467 2.926 1.625 0.1352 -0.0059 0.4490 6906TIP3 OH282226 1.258 0.958 10.773 -0.1797 -0.1455 0.1433 6906TIP3 H182227 1.325 1.012 10.732 1.1298 -1.6851 0.1657 6906TIP3 H282228 1.231 0.897 10.704 -1.9339 0.7480 -0.0088 6907TIP3 OH282229 3.856 2.610 3.060 0.3038 -0.0702 -0.4049 6907TIP3 H182230 3.849 2.705 3.057 1.5699 0.0321 -0.9089 6907TIP3 H282231 3.766 2.578 3.055 -0.0822 1.0855 -1.0245 6908TIP3 OH282232 6.457 10.515 8.093 -0.5836 0.3553 0.2068 6908TIP3 H182233 6.509 10.541 8.169 0.1112 0.5901 -0.3406 6908TIP3 H282234 6.458 10.419 8.094 -0.3197 0.3592 0.3212 6909TIP3 OH282235 8.220 4.574 9.264 0.3379 1.1246 -0.0569 6909TIP3 H182236 8.196 4.499 9.318 2.1213 0.5808 0.0423 6909TIP3 H282237 8.247 4.641 9.326 1.7502 0.7316 -0.2200 6910TIP3 OH282238 11.465 7.942 6.910 -0.2383 -0.1397 0.2940 6910TIP3 H182239 11.453 7.893 6.829 -1.9323 -1.5559 1.3151 6910TIP3 H282240 11.528 7.890 6.960 4.2312 2.8322 -1.5666 6911TIP3 OH282241 0.057 0.867 0.818 -0.7957 -0.0012 -0.3053 6911TIP3 H182242 0.046 0.778 0.851 0.7573 0.2178 0.9596 6911TIP3 H282243 0.139 0.864 0.768 -1.6109 0.3541 -1.7037 6912TIP3 OH282244 7.544 3.511 3.102 0.1455 0.2950 0.0611 6912TIP3 H182245 7.552 3.520 3.197 -0.0761 -0.5380 0.1707 6912TIP3 H282246 7.464 3.559 3.080 0.5500 1.0394 0.2030 6913TIP3 OH282247 5.477 10.007 10.127 0.1801 -0.1587 -0.0203 6913TIP3 H182248 5.426 10.033 10.204 0.3109 1.2175 -0.3731 6913TIP3 H282249 5.538 9.941 10.161 0.5845 0.7839 1.2033 6914TIP3 OH282250 3.592 9.140 2.928 0.1305 -0.5316 -0.1326 6914TIP3 H182251 3.594 9.210 2.993 0.3680 3.9945 -4.4735 6914TIP3 H282252 3.509 9.095 2.945 -1.2735 2.3745 1.4561 6915TIP3 OH282253 4.362 1.642 3.461 -0.2815 0.4293 -0.2883 6915TIP3 H182254 4.355 1.703 3.535 0.4486 0.1706 0.0106 6915TIP3 H282255 4.428 1.579 3.489 -0.7366 -0.2683 -0.7586 6916TIP3 OH282256 3.436 5.437 8.919 0.2482 0.7680 0.4150 6916TIP3 H182257 3.405 5.364 8.866 2.3858 0.3883 -0.4201 6916TIP3 H282258 3.402 5.515 8.876 -0.4270 0.3506 0.1810 6917TIP3 OH282259 1.048 0.458 1.790 -0.0939 0.1897 0.0343 6917TIP3 H182260 1.082 0.520 1.854 -0.9828 2.0386 -1.1703 6917TIP3 H282261 0.953 0.461 1.802 -0.3671 1.3242 -1.9086 6918TIP3 OH282262 11.564 2.685 0.467 0.0654 0.4135 -0.3024 6918TIP3 H182263 11.647 2.721 0.435 -0.3848 0.9613 -0.8668 6918TIP3 H282264 11.585 2.652 0.554 1.2158 -0.7710 -0.9973 6919TIP3 OH282265 1.015 10.003 8.823 0.7135 -0.0691 -0.0894 6919TIP3 H182266 1.008 10.063 8.898 -2.7158 1.7912 -1.6795 6919TIP3 H282267 1.076 10.048 8.764 1.1629 -0.1137 0.3247 6920TIP3 OH282268 1.377 3.267 9.312 0.2095 0.1595 -0.0180 6920TIP3 H182269 1.320 3.248 9.386 1.0304 2.0090 1.1427 6920TIP3 H282270 1.445 3.199 9.317 -0.4458 -0.4969 0.1301 6921TIP3 OH282271 1.627 6.552 8.965 -0.5145 -0.4154 0.6941 6921TIP3 H182272 1.710 6.531 8.921 -1.3061 -0.9381 -0.5970 6921TIP3 H282273 1.591 6.467 8.989 -1.9860 -0.4412 -1.2912 6922TIP3 OH282274 5.677 5.267 9.579 -0.0543 0.1614 -0.3175 6922TIP3 H182275 5.657 5.316 9.499 3.1394 -0.6300 -1.7429 6922TIP3 H282276 5.595 5.267 9.628 -1.5060 2.6714 -2.4994 6923TIP3 OH282277 8.933 8.509 1.707 -0.7137 0.1428 0.3029 6923TIP3 H182278 9.023 8.540 1.721 -0.6843 1.2688 -1.8510 6923TIP3 H282279 8.880 8.564 1.764 -0.1014 -0.2764 1.3143 6924TIP3 OH282280 9.087 7.565 10.810 -0.3871 -0.0127 -0.2991 6924TIP3 H182281 9.161 7.506 10.824 -1.6461 -1.7326 -0.6116 6924TIP3 H282282 9.074 7.608 10.895 0.7938 0.1435 -0.1827 6925TIP3 OH282283 2.564 5.304 9.713 0.1382 -0.0366 -0.1615 6925TIP3 H182284 2.656 5.284 9.730 0.0549 -0.6322 -0.3742 6925TIP3 H282285 2.527 5.221 9.682 -0.0978 0.5725 -1.6088 6926TIP3 OH282286 2.743 4.441 8.489 0.3501 0.0295 -0.2554 6926TIP3 H182287 2.686 4.488 8.428 -1.8334 0.3277 1.8417 6926TIP3 H282288 2.818 4.498 8.501 0.6729 0.1183 -2.3245 6927TIP3 OH282289 0.559 1.693 8.437 0.0743 0.3311 -0.3169 6927TIP3 H182290 0.571 1.633 8.510 -0.6916 -0.3753 -0.7570 6927TIP3 H282291 0.507 1.765 8.472 0.2215 0.2882 -0.0142 6928TIP3 OH282292 10.700 8.055 7.872 -1.1319 -0.0477 0.1569 6928TIP3 H182293 10.762 7.982 7.880 0.5969 1.2870 -0.5623 6928TIP3 H282294 10.651 8.036 7.791 -0.4996 -0.2799 -0.1787 6929TIP3 OH282295 5.982 11.219 9.928 -0.4830 0.5887 -0.0203 6929TIP3 H182296 5.934 11.243 9.848 0.8834 0.1291 -1.0136 6929TIP3 H282297 5.913 11.199 9.992 -1.6328 0.0164 -1.3799 6930TIP3 OH282298 6.726 0.711 7.998 -0.2117 -0.0720 -0.0602 6930TIP3 H182299 6.772 0.649 8.055 1.1985 -0.2234 -1.2928 6930TIP3 H282300 6.684 0.656 7.932 -1.5753 0.1179 0.6299 6931TIP3 OH282301 12.063 4.396 8.662 0.1975 -0.4698 -0.0467 6931TIP3 H182302 12.080 4.485 8.692 -0.2113 0.4167 -2.2526 6931TIP3 H282303 11.997 4.362 8.722 0.4347 0.6569 0.8907 6932TIP3 OH282304 7.250 3.283 0.536 -0.2430 -0.4641 -0.3473 6932TIP3 H182305 7.202 3.238 0.467 -2.1735 -0.6276 1.0297 6932TIP3 H282306 7.212 3.249 0.617 1.1603 0.5771 0.7994 6933TIP3 OH282307 1.095 10.118 9.748 -0.3804 -0.0062 0.6613 6933TIP3 H182308 1.184 10.084 9.752 -0.3318 -1.1013 -4.1045 6933TIP3 H282309 1.040 10.041 9.764 -0.3227 -0.6405 -1.8566 6934TIP3 OH282310 2.113 3.338 1.732 0.0680 0.5581 -0.1371 6934TIP3 H182311 2.178 3.277 1.695 -0.9300 0.3567 -1.6691 6934TIP3 H282312 2.030 3.289 1.729 -0.4915 1.4755 0.0100 6935TIP3 OH282313 6.965 1.722 10.192 0.0782 -0.3604 -0.6971 6935TIP3 H182314 6.880 1.729 10.236 0.6261 1.8010 0.1495 6935TIP3 H282315 7.015 1.663 10.249 0.8051 2.4548 1.8797 6936TIP3 OH282316 9.840 8.659 8.683 0.1704 -0.2076 0.3099 6936TIP3 H182317 9.755 8.616 8.687 -0.4814 1.1083 1.0736 6936TIP3 H282318 9.894 8.610 8.746 -0.4509 -0.1266 0.9099 6937TIP3 OH282319 4.124 7.746 2.723 0.1315 0.2683 0.3411 6937TIP3 H182320 4.087 7.671 2.769 -1.1175 -1.1954 -2.8103 6937TIP3 H282321 4.053 7.810 2.721 -0.0550 0.0421 -0.1916 6938TIP3 OH282322 3.216 4.155 2.578 -0.2152 0.2553 -0.5252 6938TIP3 H182323 3.254 4.067 2.570 -2.6420 -1.1470 1.6773 6938TIP3 H282324 3.247 4.202 2.500 2.4754 -2.0003 -0.9709 6939TIP3 OH282325 5.369 8.336 10.012 0.5054 0.3452 -0.3246 6939TIP3 H182326 5.399 8.270 9.950 1.0464 0.4443 -0.1693 6939TIP3 H282327 5.332 8.286 10.085 -0.3039 0.2304 -0.8047 6940TIP3 OH282328 12.114 8.684 9.274 -0.6461 0.0322 0.3992 6940TIP3 H182329 12.051 8.620 9.306 0.6684 -1.1974 0.6176 6940TIP3 H282330 12.145 8.649 9.191 -1.5530 1.5495 -0.6477 6941TIP3 OH282331 5.898 11.232 9.668 0.2286 0.4281 0.1866 6941TIP3 H182332 5.920 11.172 9.597 2.4921 0.1561 1.0642 6941TIP3 H282333 5.949 11.311 9.649 -0.2088 0.8664 0.7881 6942TIP3 OH282334 4.213 1.417 10.767 0.6427 0.3399 -0.1487 6942TIP3 H182335 4.280 1.387 10.827 0.3468 0.8160 0.4324 6942TIP3 H282336 4.137 1.436 10.823 -0.2079 -0.8030 -0.8485 6943TIP3 OH282337 7.909 5.555 2.123 0.1720 0.5425 -0.0519 6943TIP3 H182338 7.875 5.583 2.208 0.0235 0.7426 -0.1784 6943TIP3 H282339 7.894 5.629 2.065 -1.4635 -0.2561 -0.7200 6944TIP3 OH282340 7.080 10.151 2.632 -0.0965 0.0215 0.5155 6944TIP3 H182341 7.104 10.146 2.724 -1.6369 0.9136 0.9876 6944TIP3 H282342 7.151 10.104 2.587 1.8064 1.3918 1.9246 6945TIP3 OH282343 10.603 3.285 9.964 0.8166 -0.3878 -0.4776 6945TIP3 H182344 10.579 3.208 9.913 2.0808 -1.5250 0.5856 6945TIP3 H282345 10.638 3.251 10.046 1.6881 1.2941 -0.0882 6946TIP3 OH282346 8.733 6.746 10.703 0.0258 0.0528 0.2260 6946TIP3 H182347 8.768 6.834 10.686 0.5583 -0.0537 0.7409 6946TIP3 H282348 8.745 6.733 10.797 -1.9278 0.2302 0.5401 6947TIP3 OH282349 3.214 1.081 9.209 -0.6316 0.0015 0.1668 6947TIP3 H182350 3.222 0.988 9.231 -0.1117 0.2804 1.2098 6947TIP3 H282351 3.120 1.099 9.211 -0.6959 -0.3817 0.4514 6948TIP3 OH282352 11.873 11.295 7.930 0.0387 -0.0837 0.1087 6948TIP3 H182353 11.786 11.331 7.946 0.2441 -0.1586 1.4968 6948TIP3 H282354 11.913 11.358 7.870 -0.5414 0.6066 0.4273 6949TIP3 OH282355 1.343 10.647 2.637 -0.2807 -0.5309 0.1850 6949TIP3 H182356 1.284 10.585 2.680 -0.0864 -1.6238 -1.0757 6949TIP3 H282357 1.404 10.674 2.705 -0.3153 -1.8041 0.7390 6950TIP3 OH282358 6.181 1.981 2.384 0.5616 0.1799 0.0147 6950TIP3 H182359 6.203 2.049 2.320 0.8933 0.0737 0.0152 6950TIP3 H282360 6.167 2.029 2.466 4.2977 0.0121 0.9430 6951TIP3 OH282361 8.104 1.274 3.104 -0.1039 0.2117 -0.8276 6951TIP3 H182362 8.127 1.242 3.017 0.1288 1.7793 -1.3731 6951TIP3 H282363 8.071 1.362 3.089 2.8871 1.7734 0.9525 6952TIP3 OH282364 3.921 1.785 8.369 -0.1994 -0.2017 0.2263 6952TIP3 H182365 3.844 1.768 8.314 0.2956 -0.5807 -0.3660 6952TIP3 H282366 3.885 1.817 8.451 -1.0804 -1.9818 0.5767 6953TIP3 OH282367 1.935 0.740 7.795 -0.1563 0.6931 -0.4667 6953TIP3 H182368 1.983 0.692 7.863 -0.5115 -0.2354 -0.8535 6953TIP3 H282369 1.989 0.817 7.778 2.3646 -1.3096 -2.3638 6954TIP3 OH282370 11.173 1.813 2.565 0.1131 -0.1892 0.1866 6954TIP3 H182371 11.199 1.780 2.479 -1.1391 0.4154 -0.4501 6954TIP3 H282372 11.209 1.750 2.627 -1.8158 -2.5438 -0.9466 6955TIP3 OH282373 2.160 1.456 9.200 0.3440 -0.1921 0.6912 6955TIP3 H182374 2.200 1.374 9.229 -0.2098 -0.0484 1.9124 6955TIP3 H282375 2.125 1.436 9.113 1.5146 -0.8115 0.3339 6956TIP3 OH282376 10.471 3.270 1.759 1.0102 0.2984 0.2731 6956TIP3 H182377 10.435 3.229 1.680 1.7489 0.1746 -0.0082 6956TIP3 H282378 10.410 3.341 1.779 0.8049 0.3197 -0.3973 6957TIP3 OH282379 7.511 10.576 8.981 0.0669 -0.3896 0.2594 6957TIP3 H182380 7.440 10.577 9.046 -0.8776 -1.6983 -0.7023 6957TIP3 H282381 7.591 10.576 9.034 -0.6600 -0.3413 1.4036 6958TIP3 OH282382 5.674 5.278 9.058 -0.2168 0.0820 0.1636 6958TIP3 H182383 5.638 5.323 8.982 0.5519 0.4074 -0.0175 6958TIP3 H282384 5.754 5.327 9.080 -0.6459 0.2553 1.4324 6959TIP3 OH282385 7.988 1.816 0.029 0.9168 -0.4499 -0.3659 6959TIP3 H182386 7.957 1.904 0.009 1.8131 0.4880 1.9828 6959TIP3 H282387 8.075 1.830 0.066 1.5533 -2.4527 -0.9966 6960TIP3 OH282388 3.214 7.719 6.878 -0.0099 0.2349 0.0027 6960TIP3 H182389 3.300 7.753 6.903 0.9095 0.4802 -3.1147 6960TIP3 H282390 3.230 7.627 6.858 -1.0906 -0.4161 1.8229 6961TIP3 OH282391 4.233 6.556 10.352 0.0406 -0.3741 0.1228 6961TIP3 H182392 4.145 6.592 10.356 0.3772 0.4031 1.6819 6961TIP3 H282393 4.224 6.467 10.385 -0.0660 -0.0143 1.1213 6962TIP3 OH282394 2.827 7.758 0.235 0.3652 0.6869 0.4242 6962TIP3 H182395 2.778 7.684 0.270 0.3513 0.9446 0.9695 6962TIP3 H282396 2.876 7.792 0.310 0.4976 1.1251 0.1454 6963TIP3 OH282397 0.456 8.271 7.194 -0.2740 -0.3679 0.5894 6963TIP3 H182398 0.424 8.361 7.186 1.9485 0.4640 0.2368 6963TIP3 H282399 0.525 8.264 7.129 0.3894 -1.9707 1.3946 6964TIP3 OH282400 2.429 11.823 1.046 0.3716 0.0750 0.4887 6964TIP3 H182401 2.463 11.903 1.007 0.9773 -0.1860 0.4703 6964TIP3 H282402 2.369 11.788 0.980 0.1860 0.4514 0.4525 6965TIP3 OH282403 7.214 11.269 3.170 -0.4023 -0.4090 -0.5471 6965TIP3 H182404 7.151 11.210 3.130 -0.5276 -0.0631 -0.8649 6965TIP3 H282405 7.162 11.324 3.229 -0.3107 -0.5175 -0.3652 6966TIP3 OH282406 11.009 2.137 8.727 -0.2667 -0.1080 0.4505 6966TIP3 H182407 10.916 2.131 8.745 -0.3728 -0.1668 -0.0977 6966TIP3 H282408 11.016 2.206 8.661 0.0633 -0.2191 0.3682 6967TIP3 OH282409 4.542 11.397 0.892 0.0745 0.1432 -0.6539 6967TIP3 H182410 4.491 11.475 0.911 0.6785 0.3570 0.1443 6967TIP3 H282411 4.478 11.332 0.864 -0.7623 0.1537 1.0964 6968TIP3 OH282412 5.589 10.794 11.027 -0.4842 0.5644 -0.6474 6968TIP3 H182413 5.663 10.835 10.982 1.6266 -3.0170 -0.8710 6968TIP3 H282414 5.568 10.718 10.973 -1.3342 -1.0137 1.7547 6969TIP3 OH282415 4.691 6.848 9.550 0.3083 0.5026 -0.1665 6969TIP3 H182416 4.603 6.819 9.575 -0.8587 3.8738 0.0460 6969TIP3 H282417 4.742 6.842 9.631 -0.8819 2.3433 0.7778 6970TIP3 OH282418 3.074 3.921 10.341 0.4199 -0.4449 -0.2680 6970TIP3 H182419 3.056 3.923 10.435 -0.8290 0.9667 -0.5127 6970TIP3 H282420 3.042 3.835 10.313 2.8221 -1.8456 0.9082 6971TIP3 OH282421 3.231 10.684 0.394 0.2630 0.2956 0.0693 6971TIP3 H182422 3.191 10.599 0.376 0.4973 -0.5786 3.1385 6971TIP3 H282423 3.324 10.665 0.407 0.5549 1.2626 -0.5099 6972TIP3 OH282424 6.302 6.453 3.118 -0.0633 -0.1411 0.3845 6972TIP3 H182425 6.339 6.493 3.040 -0.9979 0.3662 0.1935 6972TIP3 H282426 6.225 6.405 3.087 1.2107 -2.4502 0.5333 6973TIP3 OH282427 6.660 4.123 1.651 -0.0116 -0.1503 0.2993 6973TIP3 H182428 6.747 4.149 1.620 -0.5580 -0.7064 -1.9084 6973TIP3 H282429 6.658 4.028 1.639 -1.3292 0.0009 -0.9320 6974TIP3 OH282430 10.319 2.988 2.643 -0.1090 -0.0248 0.0328 6974TIP3 H182431 10.412 2.978 2.662 0.3611 -0.3762 -2.2189 6974TIP3 H282432 10.283 3.029 2.722 1.8170 -0.3955 1.1761 6975TIP3 OH282433 1.119 6.653 0.781 -0.4989 0.7757 -0.6938 6975TIP3 H182434 1.140 6.740 0.748 -0.0915 0.8722 -0.1954 6975TIP3 H282435 1.181 6.639 0.852 -1.0586 0.3931 -0.2690 6976TIP3 OH282436 6.554 3.883 3.266 0.2911 0.2005 0.2530 6976TIP3 H182437 6.485 3.867 3.330 -0.7089 -1.7710 -1.2209 6976TIP3 H282438 6.508 3.891 3.182 1.6331 1.8410 -0.3724 6977TIP3 OH282439 7.634 11.092 0.060 -0.6522 -0.7207 -0.2270 6977TIP3 H182440 7.684 11.061 11.053 1.8192 -0.4351 1.2079 6977TIP3 H282441 7.648 11.187 0.061 -3.1867 -0.2493 -1.0867 6978TIP3 OH282442 3.490 8.787 9.359 0.1296 0.0884 0.3022 6978TIP3 H182443 3.555 8.844 9.400 0.7664 1.3470 -2.2267 6978TIP3 H282444 3.541 8.726 9.306 -0.6595 -1.2028 0.9845 6979TIP3 OH282445 10.933 11.366 10.706 0.1750 0.3826 0.1724 6979TIP3 H182446 10.942 11.277 10.672 -0.3154 0.8410 -1.2131 6979TIP3 H282447 10.932 11.355 10.801 3.9380 -0.7005 0.2153 6980TIP3 OH282448 12.061 4.088 9.261 0.2507 -0.4895 0.4647 6980TIP3 H182449 12.034 4.178 9.283 -0.8960 -0.4787 -0.8826 6980TIP3 H282450 11.995 4.033 9.301 0.5254 -0.7071 0.6258 6981TIP3 OH282451 1.241 8.948 1.453 0.0502 0.3870 0.0874 6981TIP3 H182452 1.249 8.859 1.418 -2.3361 -0.7533 2.0653 6981TIP3 H282453 1.301 9.000 1.401 1.1295 -2.2727 -1.5432 6982TIP3 OH282454 2.027 9.940 8.593 0.2789 -0.0108 -0.7885 6982TIP3 H182455 1.956 10.003 8.600 1.0614 1.0074 -1.5216 6982TIP3 H282456 2.031 9.918 8.500 0.1234 -1.0274 -0.5659 6983TIP3 OH282457 0.355 11.388 1.498 0.0290 -0.3569 0.0354 6983TIP3 H182458 0.372 11.295 1.510 0.8958 -0.0242 1.8189 6983TIP3 H282459 0.276 11.392 1.445 -0.0907 -2.1066 0.0394 6984TIP3 OH282460 2.019 11.895 9.959 -0.2996 -0.1479 0.7926 6984TIP3 H182461 2.094 11.872 9.904 -0.4765 0.7722 0.1305 6984TIP3 H282462 1.998 11.985 9.933 -1.5206 -0.3309 1.1013 6985TIP3 OH282463 6.098 6.419 8.309 -0.1151 -0.1844 -0.1819 6985TIP3 H182464 6.176 6.460 8.271 -0.8144 0.4503 -0.9447 6985TIP3 H282465 6.024 6.459 8.264 -0.8280 -2.8797 -1.6032 6986TIP3 OH282466 1.400 7.671 7.969 -0.0639 -0.3141 0.6880 6986TIP3 H182467 1.496 7.679 7.968 -0.0670 -0.0736 -0.9670 6986TIP3 H282468 1.374 7.691 7.879 -1.6473 -0.7597 1.0250 6987TIP3 OH282469 1.637 4.410 7.719 -0.0274 -0.6981 0.4105 6987TIP3 H182470 1.610 4.406 7.810 1.7148 -0.4040 0.9785 6987TIP3 H282471 1.721 4.364 7.717 0.8318 0.8021 -0.6688 6988TIP3 OH282472 4.774 7.184 0.187 0.7147 0.6971 0.3453 6988TIP3 H182473 4.737 7.110 0.235 -0.9046 2.4405 1.9615 6988TIP3 H282474 4.867 7.164 0.181 0.6399 -0.6153 2.3794 6989TIP3 OH282475 2.539 4.685 0.742 -0.4891 0.4089 0.2257 6989TIP3 H182476 2.525 4.779 0.751 -2.0328 0.3177 -0.8492 6989TIP3 H282477 2.536 4.669 0.648 0.4865 -0.6324 0.3439 6990TIP3 OH282478 3.086 6.395 7.649 0.6769 0.4796 0.3932 6990TIP3 H182479 3.144 6.319 7.653 2.6438 1.8069 -0.8454 6990TIP3 H282480 3.146 6.470 7.649 -1.1701 2.0148 1.0941 6991TIP3 OH282481 7.443 6.765 9.992 -0.1177 -0.2541 0.5729 6991TIP3 H182482 7.366 6.738 9.942 -0.0159 0.4829 -0.0010 6991TIP3 H282483 7.439 6.861 9.994 0.9180 -0.1850 0.2922 6992TIP3 OH282484 10.855 5.953 10.979 0.3242 -0.5812 -0.2141 6992TIP3 H182485 10.780 5.938 10.922 0.8304 -0.9684 -0.7926 6992TIP3 H282486 10.822 6.012 11.047 0.0599 1.0320 -1.6776 6993TIP3 OH282487 10.405 5.409 3.983 -0.1967 0.2386 -0.2616 6993TIP3 H182488 10.421 5.394 3.890 0.2752 -0.0609 -0.1366 6993TIP3 H282489 10.332 5.470 3.986 -0.8320 -0.4839 -0.8082 6994TIP3 OH282490 0.964 12.025 9.006 -0.2802 0.2076 -0.8951 6994TIP3 H182491 0.935 11.986 8.924 0.2045 0.7391 -1.3228 6994TIP3 H282492 1.059 12.034 8.997 0.1418 -1.9257 0.6561 6995TIP3 OH282493 10.842 2.607 2.170 0.0246 -0.1361 0.1970 6995TIP3 H182494 10.879 2.536 2.221 0.0617 -0.4273 -0.2293 6995TIP3 H282495 10.908 2.677 2.174 0.0651 -0.1925 0.4700 6996TIP3 OH282496 3.795 9.910 9.864 0.5011 -0.2741 -0.0023 6996TIP3 H182497 3.817 9.970 9.936 -0.6116 -0.8730 0.8857 6996TIP3 H282498 3.839 9.947 9.788 1.7462 0.3748 0.9819 6997TIP3 OH282499 10.933 3.043 8.952 -0.4921 -0.2234 -0.0590 6997TIP3 H182500 10.906 3.133 8.967 -0.1318 -0.3215 1.3145 6997TIP3 H282501 10.862 2.990 8.988 -0.5588 -0.4942 -0.5815 6998TIP3 OH282502 4.252 1.058 9.270 -0.0253 -0.1756 -0.3999 6998TIP3 H182503 4.340 1.080 9.298 -0.4979 0.3465 0.7289 6998TIP3 H282504 4.264 1.000 9.194 1.2624 1.6971 -1.6869 6999TIP3 OH282505 1.899 9.943 10.572 0.3075 -0.5415 -0.2495 6999TIP3 H182506 1.993 9.936 10.563 0.4235 0.2868 0.2075 6999TIP3 H282507 1.881 9.908 10.660 0.4094 0.8755 0.3658 7000TIP3 OH282508 2.819 11.590 7.745 -0.4453 -0.0772 0.3042 7000TIP3 H182509 2.738 11.591 7.694 -0.7846 -0.4880 0.8203 7000TIP3 H282510 2.807 11.519 7.808 -0.3489 0.8956 1.4570 7001TIP3 OH282511 8.302 3.230 2.852 0.7228 -0.3253 -0.8222 7001TIP3 H182512 8.235 3.191 2.909 1.9404 -0.0555 0.8734 7001TIP3 H282513 8.311 3.320 2.883 2.7042 -0.6916 -0.1485 7002TIP3 OH282514 5.369 12.149 2.293 -0.3391 0.1483 -0.3204 7002TIP3 H182515 5.413 12.147 2.208 -1.1530 -2.6796 -0.7893 7002TIP3 H282516 5.439 12.135 2.357 -0.1021 -1.2436 -0.8376 7003TIP3 OH282517 6.464 5.971 1.713 -0.1715 -0.0016 -0.5260 7003TIP3 H182518 6.452 5.944 1.622 1.9991 -1.1290 -0.5550 7003TIP3 H282519 6.521 6.048 1.707 -2.2225 1.6273 -0.1902 7004TIP3 OH282520 9.428 5.547 2.569 0.4892 0.1105 0.1300 7004TIP3 H182521 9.345 5.575 2.530 -0.5704 0.9047 2.7224 7004TIP3 H282522 9.409 5.461 2.606 0.7247 0.3639 0.8737 7005TIP3 OH282523 1.983 0.837 3.538 -0.6559 0.1629 0.6933 7005TIP3 H182524 1.963 0.744 3.549 0.5069 -0.0714 0.9855 7005TIP3 H282525 1.899 0.878 3.518 -0.9758 -1.1794 -0.9592 7006TIP3 OH282526 8.025 8.550 0.285 -0.1949 0.6454 0.1926 7006TIP3 H182527 7.946 8.604 0.281 0.0034 1.2140 2.4790 7006TIP3 H282528 8.028 8.519 0.376 1.9699 0.2533 0.0448 7007TIP3 OH282529 0.295 6.801 8.661 -0.4691 -0.0919 0.1016 7007TIP3 H182530 0.301 6.804 8.565 1.6579 0.0426 0.1857 7007TIP3 H282531 0.249 6.719 8.680 0.4211 -0.8819 -1.0221 7008TIP3 OH282532 8.872 8.879 1.816 0.1978 0.2667 0.3080 7008TIP3 H182533 8.826 8.959 1.842 -0.5217 0.1026 -0.4188 7008TIP3 H282534 8.823 8.809 1.858 -0.1092 0.1067 -0.2965 7009TIP3 OH282535 9.885 4.550 1.347 0.0163 -0.2576 0.4632 7009TIP3 H182536 9.834 4.629 1.327 0.1676 -0.3695 -0.4277 7009TIP3 H282537 9.942 4.539 1.271 -0.6111 -1.7207 0.1742 7010TIP3 OH282538 0.140 8.773 9.475 -0.1794 -0.1502 0.3228 7010TIP3 H182539 0.080 8.759 9.548 1.2412 -3.5557 0.9999 7010TIP3 H282540 0.090 8.748 9.398 -1.0842 1.7032 0.2401 7011TIP3 OH282541 10.420 5.407 9.889 0.1023 -0.3428 -0.4284 7011TIP3 H182542 10.507 5.378 9.916 0.0568 0.3483 0.5089 7011TIP3 H282543 10.432 5.498 9.862 -0.2788 -0.3310 -0.5680 7012TIP3 OH282544 3.429 0.150 0.161 0.0733 -0.0927 0.0845 7012TIP3 H182545 3.398 0.209 0.093 1.0203 0.4470 0.1072 7012TIP3 H282546 3.410 0.195 0.243 1.7481 0.6893 0.0748 7013TIP3 OH282547 8.022 0.197 7.664 0.2615 0.1643 0.2722 7013TIP3 H182548 8.104 0.214 7.618 0.3043 0.0718 0.3135 7013TIP3 H282549 7.956 0.197 7.596 0.2701 0.4387 0.2659 7014TIP3 OH282550 2.522 9.473 3.053 -0.7943 -0.2571 0.2789 7014TIP3 H182551 2.474 9.405 3.005 -0.7670 -0.0066 -0.1039 7014TIP3 H282552 2.454 9.525 3.095 -0.9271 0.6201 -0.9537 7015TIP3 OH282553 7.151 4.162 10.477 0.1315 -0.4679 -0.1202 7015TIP3 H182554 7.130 4.086 10.531 -0.9704 0.8821 1.5043 7015TIP3 H282555 7.158 4.234 10.541 -0.3737 1.0604 -1.7214 7016TIP3 OH282556 11.558 4.819 10.054 0.1005 -0.3458 -0.2934 7016TIP3 H182557 11.567 4.842 10.146 -0.0896 -0.6608 -0.1958 7016TIP3 H282558 11.610 4.740 10.042 0.0756 -0.3417 -0.4424 7017TIP3 OH282559 12.155 2.781 2.581 0.1590 -0.4196 0.3360 7017TIP3 H182560 12.089 2.721 2.616 -0.0475 -0.4717 -0.1324 7017TIP3 H282561 12.151 2.857 2.638 0.5631 -0.9305 1.0643 7018TIP3 OH282562 6.910 8.521 0.520 -0.0725 -0.4409 -0.2037 7018TIP3 H182563 6.939 8.452 0.580 -1.0885 -0.5480 0.1774 7018TIP3 H282564 6.944 8.602 0.560 0.5653 -0.6456 -0.3103 7019TIP3 OH282565 11.510 6.138 9.322 0.0877 0.3394 -0.8339 7019TIP3 H182566 11.552 6.083 9.388 0.0313 1.1410 -0.1247 7019TIP3 H282567 11.441 6.083 9.285 0.8770 -0.5210 -1.0572 7020TIP3 OH282568 4.700 2.583 9.721 -0.1936 0.1425 0.0720 7020TIP3 H182569 4.734 2.546 9.639 -0.5289 1.1997 -0.5549 7020TIP3 H282570 4.777 2.591 9.777 0.1170 -0.1494 -0.3089 7021TIP3 OH282571 2.147 11.862 10.895 0.2566 0.4316 -0.2260 7021TIP3 H182572 2.137 11.911 10.977 -0.8997 -0.7191 0.3522 7021TIP3 H282573 2.237 11.882 10.866 -0.2538 3.1314 -0.2243 7022TIP3 OH282574 5.642 11.729 10.988 -0.1428 -0.0455 0.0162 7022TIP3 H182575 5.569 11.788 11.008 0.9661 1.6923 -0.8065 7022TIP3 H282576 5.706 11.746 11.057 -0.1915 -1.0134 0.3146 7023TIP3 OH282577 9.358 0.379 9.149 -0.0521 -0.5136 -0.6234 7023TIP3 H182578 9.339 0.353 9.059 -0.4912 -1.6240 -0.2173 7023TIP3 H282579 9.322 0.468 9.155 -1.6244 -1.0882 -1.0340 7024TIP3 OH282580 4.167 11.804 9.228 0.3307 0.1357 -0.3979 7024TIP3 H182581 4.139 11.716 9.206 -1.1359 0.6890 -0.8511 7024TIP3 H282582 4.124 11.823 9.312 1.6973 -0.0366 0.3794 7025TIP3 OH282583 0.753 10.589 8.210 0.5781 -0.2250 -0.6192 7025TIP3 H182584 0.663 10.556 8.209 0.2647 0.5539 0.5526 7025TIP3 H282585 0.748 10.673 8.257 1.6918 0.5077 -1.7237 7026TIP3 OH282586 9.406 5.082 8.368 -0.4793 -0.0275 0.1522 7026TIP3 H182587 9.367 5.057 8.452 -5.9390 3.0441 -0.9979 7026TIP3 H282588 9.452 5.164 8.387 2.5444 -1.7117 0.7720 7027TIP3 OH282589 1.800 3.586 10.684 -0.4935 0.3720 0.1964 7027TIP3 H182590 1.735 3.645 10.722 -0.9098 0.1368 -0.1362 7027TIP3 H282591 1.797 3.509 10.741 0.1441 0.7179 0.7070 7028TIP3 OH282592 7.645 5.380 1.885 0.0353 -0.6243 0.0683 7028TIP3 H182593 7.634 5.396 1.979 0.4896 -0.7725 0.1473 7028TIP3 H282594 7.710 5.310 1.880 2.9834 1.9307 -0.4336 7029TIP3 OH282595 3.064 6.232 2.344 -0.3691 -0.5701 -0.1006 7029TIP3 H182596 3.013 6.159 2.378 3.1478 -2.7097 1.1232 7029TIP3 H282597 3.099 6.276 2.421 0.3611 0.2564 -0.8728 7030TIP3 OH282598 7.590 3.445 9.192 0.1810 -0.1417 0.4510 7030TIP3 H182599 7.517 3.385 9.209 0.7637 -0.3657 2.3817 7030TIP3 H282600 7.574 3.477 9.103 -2.3196 -0.1046 0.8277 7031TIP3 OH282601 0.300 7.392 3.273 -0.0603 -0.3734 0.2135 7031TIP3 H182602 0.273 7.386 3.365 -1.4681 -0.1986 -0.1600 7031TIP3 H282603 0.384 7.348 3.270 0.7372 0.8854 1.8728 7032TIP3 OH282604 2.675 3.430 1.387 0.3650 -0.4732 0.7412 7032TIP3 H182605 2.710 3.463 1.470 0.8656 0.5759 0.1351 7032TIP3 H282606 2.752 3.411 1.334 0.0453 -0.9329 0.4320 7033TIP3 OH282607 10.938 10.308 1.031 0.5342 -0.2514 -0.0563 7033TIP3 H182608 10.934 10.226 1.080 -2.5717 0.4268 1.0196 7033TIP3 H282609 10.858 10.309 0.980 0.1189 2.4287 0.5352 7034TIP3 OH282610 3.967 10.149 9.371 -0.3612 0.4759 -0.0012 7034TIP3 H182611 3.919 10.231 9.363 -0.5944 0.8413 3.5057 7034TIP3 H282612 4.059 10.174 9.367 -0.4083 1.1476 1.9848 7035TIP3 OH282613 9.399 5.296 2.676 0.1656 -0.5631 0.0636 7035TIP3 H182614 9.323 5.238 2.671 -0.3938 0.1686 -0.1241 7035TIP3 H282615 9.471 5.245 2.640 -0.1628 -1.3887 0.5606 7036TIP3 OH282616 0.895 10.247 1.669 -0.1756 0.0873 -0.2943 7036TIP3 H182617 0.855 10.283 1.748 2.0840 -1.0378 1.4724 7036TIP3 H282618 0.969 10.305 1.651 -1.3211 1.0023 -2.3288 7037TIP3 OH282619 2.815 8.003 0.099 -0.6371 -0.0484 0.5480 7037TIP3 H182620 2.821 7.925 0.154 -0.8356 0.8966 1.9610 7037TIP3 H282621 2.874 8.066 0.140 -0.3007 0.4886 -0.7057 7038TIP3 OH282622 9.987 2.567 1.997 0.1151 0.0588 -0.0412 7038TIP3 H182623 9.964 2.482 2.035 -0.4660 -0.3487 -1.2541 7038TIP3 H282624 10.055 2.546 1.933 -0.2336 0.4732 -0.5478 7039TIP3 OH282625 5.294 0.945 8.571 0.2240 -0.1088 -0.1782 7039TIP3 H182626 5.339 1.006 8.629 1.1681 -2.2564 1.4591 7039TIP3 H282627 5.208 0.933 8.612 -0.2088 0.5812 -0.8595 7040TIP3 OH282628 8.931 11.916 10.405 0.1732 0.3466 -1.0698 7040TIP3 H182629 8.850 11.959 10.377 -0.5305 -0.4463 -0.3116 7040TIP3 H282630 8.910 11.823 10.406 1.0820 0.1330 -0.8249 7041TIP3 OH282631 7.235 0.583 2.176 0.2873 -0.0609 -0.2324 7041TIP3 H182632 7.194 0.527 2.110 -0.1125 0.0271 -0.0621 7041TIP3 H282633 7.323 0.600 2.142 1.3352 -2.7851 0.8544 7042TIP3 OH282634 10.898 2.024 3.150 0.5586 0.3413 -0.3661 7042TIP3 H182635 10.829 2.071 3.197 -0.8373 -0.1605 -1.8280 7042TIP3 H282636 10.960 1.998 3.218 -1.4523 -0.5100 1.2322 7043TIP3 OH282637 10.050 7.447 9.433 -0.1000 0.0971 0.3074 7043TIP3 H182638 10.072 7.358 9.459 -0.3272 -0.0481 0.0147 7043TIP3 H282639 10.035 7.441 9.338 0.9178 0.6544 0.0965 7044TIP3 OH282640 0.751 2.103 7.874 0.2983 0.4336 -0.1709 7044TIP3 H182641 0.733 2.067 7.787 -1.1828 -1.0147 0.6794 7044TIP3 H282642 0.843 2.082 7.891 0.4694 0.3273 -1.1883 7045TIP3 OH282643 0.405 6.290 7.868 0.0550 -0.2820 0.0646 7045TIP3 H182644 0.373 6.313 7.780 0.6978 1.6886 0.2917 7045TIP3 H282645 0.328 6.301 7.925 -0.1637 -0.7874 -0.1250 7046TIP3 OH282646 6.770 1.664 1.244 -0.2756 0.7603 0.0664 7046TIP3 H182647 6.838 1.693 1.304 0.1116 1.1334 -0.5405 7046TIP3 H282648 6.752 1.740 1.189 -0.8934 0.5394 -0.0438 7047TIP3 OH282649 0.926 2.514 7.520 -0.2025 -0.0343 -0.0412 7047TIP3 H182650 0.896 2.436 7.472 -1.4304 -0.2734 1.0547 7047TIP3 H282651 0.881 2.587 7.478 0.9031 0.1138 -1.0307 7048TIP3 OH282652 0.432 0.418 1.440 0.0400 0.5298 0.2288 7048TIP3 H182653 0.421 0.326 1.464 -0.2822 0.0669 -1.5248 7048TIP3 H282654 0.515 0.422 1.393 1.0198 1.5349 1.9516 7049TIP3 OH282655 12.074 2.242 10.196 -0.1090 0.0142 -0.3722 7049TIP3 H182656 12.026 2.194 10.129 2.0513 0.1051 -2.0849 7049TIP3 H282657 12.110 2.174 10.253 0.8730 -0.3099 -1.3421 7050TIP3 OH282658 2.165 7.292 10.119 0.4902 -0.3613 -0.1507 7050TIP3 H182659 2.217 7.314 10.042 0.2916 2.0905 0.3300 7050TIP3 H282660 2.220 7.320 10.193 -0.4714 -0.0385 0.4582 7051TIP3 OH282661 3.566 1.152 1.735 -0.3259 -0.8089 -0.7585 7051TIP3 H182662 3.522 1.093 1.674 -1.5038 -1.8157 0.9899 7051TIP3 H282663 3.543 1.118 1.822 3.3248 -0.9631 0.2963 7052TIP3 OH282664 1.508 1.524 9.947 -0.1395 0.4230 -0.5830 7052TIP3 H182665 1.516 1.564 9.861 -1.4252 1.5750 -0.1986 7052TIP3 H282666 1.595 1.487 9.964 0.4996 1.2649 -1.8329 7053TIP3 OH282667 8.881 3.356 2.409 0.0834 -0.1976 -0.3719 7053TIP3 H182668 8.834 3.301 2.346 0.2070 0.0507 -0.6850 7053TIP3 H282669 8.824 3.431 2.422 -1.3324 -1.5702 2.0607 7054TIP3 OH282670 11.133 11.567 2.253 0.7979 -0.3430 -0.0557 7054TIP3 H182671 11.152 11.611 2.336 0.7426 -1.4460 0.5646 7054TIP3 H282672 11.217 11.531 2.225 0.4191 -1.8645 0.6759 7055TIP3 OH282673 0.565 4.443 10.061 0.1825 0.5922 -0.1488 7055TIP3 H182674 0.607 4.522 10.092 2.5777 0.3608 -2.4613 7055TIP3 H282675 0.611 4.371 10.105 -0.4422 0.3966 0.2089 7056TIP3 OH282676 8.700 0.376 10.766 0.7147 -0.0596 0.0581 7056TIP3 H182677 8.757 0.351 10.694 -0.4165 -3.0107 0.0589 7056TIP3 H282678 8.699 0.300 10.824 0.6137 1.7519 2.6027 7057TIP3 OH282679 10.170 7.938 1.810 0.8503 -0.6267 -0.2129 7057TIP3 H182680 10.095 7.960 1.865 1.4694 0.8287 0.0959 7057TIP3 H282681 10.177 7.843 1.816 -1.5592 -0.9386 -1.0439 7058TIP3 OH282682 9.083 1.395 8.868 -0.7149 0.0209 1.1048 7058TIP3 H182683 9.158 1.452 8.850 -0.7572 -0.5324 -1.0894 7058TIP3 H282684 9.117 1.306 8.858 -1.6467 -0.2384 -0.0261 7059TIP3 OH282685 1.276 9.607 10.887 0.0340 0.6122 -0.1293 7059TIP3 H182686 1.186 9.593 10.858 0.0460 -0.4273 0.2792 7059TIP3 H282687 1.290 9.701 10.877 -0.9445 0.7213 -0.6226 7060TIP3 OH282688 3.172 3.980 0.890 -0.1660 -0.1569 -0.3904 7060TIP3 H182689 3.136 3.898 0.856 0.9743 -0.8063 -0.0816 7060TIP3 H282690 3.110 4.007 0.958 0.2091 -1.5820 0.5700 7061TIP3 OH282691 2.959 4.976 10.072 0.2935 -0.2418 0.1401 7061TIP3 H182692 2.924 4.980 9.983 -0.2484 0.6620 0.3796 7061TIP3 H282693 2.881 4.972 10.128 0.5833 0.8255 0.6376 7062TIP3 OH282694 12.140 4.119 2.702 -0.3708 -0.2171 0.0625 7062TIP3 H182695 0.030 4.195 2.698 -1.1501 0.3455 -1.3378 7062TIP3 H282696 12.104 4.122 2.791 0.9006 0.0391 0.5960 7063TIP3 OH282697 10.772 11.713 0.404 0.6025 -0.1873 -0.5478 7063TIP3 H182698 10.706 11.771 0.444 0.0279 -0.4862 -1.0548 7063TIP3 H282699 10.823 11.771 0.348 -0.2367 -0.2350 -1.3799 7064TIP3 OH282700 11.164 10.538 7.881 0.6297 0.7313 -0.1813 7064TIP3 H182701 11.208 10.614 7.921 0.0644 0.6940 0.5392 7064TIP3 H282702 11.235 10.485 7.846 1.1275 0.9590 0.4567 7065TIP3 OH282703 0.023 6.919 10.093 0.6944 0.2184 -0.0878 7065TIP3 H182704 0.054 6.940 10.181 1.0664 -0.4589 -0.0450 7065TIP3 H282705 0.096 6.942 10.036 -0.3436 2.8144 -0.5141 7066TIP3 OH282706 5.011 7.984 9.002 0.1281 -0.2655 -0.7952 7066TIP3 H182707 4.945 8.014 9.066 -0.1046 -0.8614 -0.7498 7066TIP3 H282708 5.071 7.930 9.054 0.2445 -0.3079 -0.9746 7067TIP3 OH282709 1.177 0.680 8.918 0.2539 -0.2025 0.1860 7067TIP3 H182710 1.181 0.587 8.895 -0.5541 -0.9220 2.6641 7067TIP3 H282711 1.231 0.724 8.852 0.5106 -2.3942 -1.1402 7068TIP3 OH282712 8.524 4.849 9.376 0.1080 0.3487 -0.6497 7068TIP3 H182713 8.581 4.924 9.357 0.0778 -0.1988 -3.1941 7068TIP3 H282714 8.490 4.822 9.291 -2.5282 -0.5185 0.5795 7069TIP3 OH282715 8.349 11.380 8.841 -0.0017 -0.0543 -0.3515 7069TIP3 H182716 8.430 11.425 8.817 0.2691 0.6627 1.6908 7069TIP3 H282717 8.353 11.374 8.937 -1.8685 -0.9571 -0.2951 7070TIP3 OH282718 6.863 11.238 2.635 0.1092 0.0760 0.0489 7070TIP3 H182719 6.810 11.314 2.658 -0.6233 -0.7684 1.2292 7070TIP3 H282720 6.948 11.255 2.676 -0.4205 -0.2638 1.3335 7071TIP3 OH282721 2.146 6.877 0.129 0.7497 -0.2228 -0.3357 7071TIP3 H182722 2.164 6.959 0.082 -0.3353 0.9257 1.1399 7071TIP3 H282723 2.221 6.868 0.188 -0.5186 1.4471 1.6909 7072TIP3 OH282724 6.200 9.834 3.189 -0.3365 -0.1542 0.3543 7072TIP3 H182725 6.225 9.923 3.167 -1.1173 0.1858 0.7956 7072TIP3 H282726 6.258 9.809 3.261 -0.6338 0.2867 0.7510 7073TIP3 OH282727 9.670 2.247 1.433 0.0425 0.0843 -0.7593 7073TIP3 H182728 9.693 2.312 1.500 0.5187 0.3505 -1.1793 7073TIP3 H282729 9.744 2.187 1.432 -0.6159 -0.7709 -0.0149 7074TIP3 OH282730 0.597 10.612 8.656 -0.5297 -0.7181 0.3111 7074TIP3 H182731 0.552 10.533 8.685 0.5230 -0.8302 1.6954 7074TIP3 H282732 0.527 10.678 8.648 -1.1090 -1.2113 1.2329 7075TIP3 OH282733 6.706 6.946 1.160 0.2357 0.7753 0.2077 7075TIP3 H182734 6.613 6.958 1.179 -0.0855 0.0731 -0.8110 7075TIP3 H282735 6.725 6.857 1.190 0.2430 0.4477 -0.7196 7076TIP3 OH282736 2.370 3.269 8.614 0.0072 0.2221 0.2312 7076TIP3 H182737 2.287 3.238 8.578 0.3181 -0.4157 0.0522 7076TIP3 H282738 2.395 3.202 8.677 0.4109 0.3943 0.2530 7077TIP3 OH282739 11.975 3.244 1.205 0.2477 -0.3836 0.8885 7077TIP3 H182740 11.998 3.287 1.287 1.9307 -2.2180 1.4420 7077TIP3 H282741 11.890 3.205 1.221 -0.1478 0.5775 1.2125 7078TIP3 OH282742 1.728 6.191 8.599 -0.3957 0.1624 0.3753 7078TIP3 H182743 1.711 6.144 8.681 -0.5127 0.3485 0.4572 7078TIP3 H282744 1.650 6.175 8.546 0.1571 -0.9197 -0.1550 7079TIP3 OH282745 1.859 1.565 10.312 -0.2495 0.0047 0.0378 7079TIP3 H182746 1.931 1.527 10.363 -0.5283 0.5570 0.8601 7079TIP3 H282747 1.820 1.491 10.266 -0.1469 -0.5402 0.8213 7080TIP3 OH282748 11.158 9.353 1.832 0.5437 -0.1871 -0.3859 7080TIP3 H182749 11.150 9.264 1.866 -2.5349 -0.5418 -1.6682 7080TIP3 H282750 11.171 9.342 1.738 2.1591 0.7619 -0.3082 7081TIP3 OH282751 4.102 10.183 2.487 -0.3918 0.4362 0.3300 7081TIP3 H182752 4.124 10.110 2.429 -1.2042 0.4450 0.0015 7081TIP3 H282753 4.155 10.168 2.565 0.7168 0.4184 -0.3912 7082TIP3 OH282754 5.101 0.045 0.400 -0.1509 0.2208 -0.2663 7082TIP3 H182755 5.170 0.111 0.398 0.8356 -0.7793 -2.0809 7082TIP3 H282756 5.138 12.140 0.450 -0.0916 -0.0824 -0.7388 7083TIP3 OH282757 0.786 7.728 2.666 -0.1404 -0.3940 -0.0081 7083TIP3 H182758 0.784 7.818 2.634 0.1813 -0.1358 0.6806 7083TIP3 H282759 0.857 7.727 2.730 0.5010 -1.3748 -0.7024 7084TIP3 OH282760 8.551 10.189 3.306 -0.4816 0.0714 0.1560 7084TIP3 H182761 8.483 10.134 3.267 0.5832 -2.6145 1.8154 7084TIP3 H282762 8.632 10.158 3.265 0.2704 -0.5485 2.0065 7085TIP3 OH282763 2.159 1.792 7.604 -0.4920 0.1454 0.3650 7085TIP3 H182764 2.145 1.878 7.643 0.8765 0.0803 1.0510 7085TIP3 H282765 2.154 1.807 7.509 1.6492 1.3742 0.3981 7086TIP3 OH282766 7.325 11.443 2.562 0.7402 0.4897 0.3642 7086TIP3 H182767 7.244 11.398 2.586 0.4724 -0.3359 -1.8457 7086TIP3 H282768 7.394 11.393 2.605 0.1703 0.3789 1.1645 7087TIP3 OH282769 4.866 10.400 0.070 0.2703 0.1099 0.4804 7087TIP3 H182770 4.945 10.352 0.096 0.2391 0.4195 1.1868 7087TIP3 H282771 4.799 10.333 0.058 -0.1224 0.0027 2.7130 7088TIP3 OH282772 7.515 4.046 0.341 -0.1987 0.1071 -0.0396 7088TIP3 H182773 7.547 4.115 0.399 -0.6060 1.6393 -1.5451 7088TIP3 H282774 7.458 3.992 0.396 -0.3901 1.3698 1.0397 7089TIP3 OH282775 7.064 1.908 10.412 -0.1977 -0.3104 -0.0219 7089TIP3 H182776 7.067 1.862 10.496 0.9991 -0.6230 -0.2183 7089TIP3 H282777 7.080 1.839 10.347 -0.6653 0.0049 -0.4805 7090TIP3 OH282778 1.185 11.369 0.077 -0.3638 -0.1970 -0.0901 7090TIP3 H182779 1.264 11.362 0.022 0.8451 0.5274 1.4639 7090TIP3 H282780 1.143 11.450 0.048 -0.9427 -0.9427 -1.3999 7091TIP3 OH282781 8.437 9.971 2.947 -0.1883 -0.4948 0.3340 7091TIP3 H182782 8.370 9.919 2.902 0.1722 -0.5841 -0.1020 7091TIP3 H282783 8.448 9.927 3.031 -0.1170 -0.9393 0.0982 7092TIP3 OH282784 9.934 6.592 8.155 -0.1579 -0.0272 0.0193 7092TIP3 H182785 9.939 6.594 8.060 -0.8255 0.9444 -0.0052 7092TIP3 H282786 9.841 6.601 8.175 0.0854 0.9920 0.7850 7093TIP3 OH282787 7.363 2.903 8.567 -0.1127 -0.2029 -0.3087 7093TIP3 H182788 7.386 2.969 8.501 0.0986 -1.1757 -1.2494 7093TIP3 H282789 7.389 2.942 8.650 1.3527 0.3348 -0.9738 7094TIP3 OH282790 6.325 6.444 1.762 0.2457 -0.3371 -0.0246 7094TIP3 H182791 6.260 6.503 1.799 -0.3530 -1.2216 0.3721 7094TIP3 H282792 6.405 6.463 1.811 0.4148 1.0129 -0.7659 7095TIP3 OH282793 8.945 9.475 7.776 0.0150 -0.1111 -0.9941 7095TIP3 H182794 8.955 9.494 7.683 -0.0521 1.0547 -0.7887 7095TIP3 H282795 8.954 9.561 7.819 -0.0775 -0.6056 0.0591 7096TIP3 OH282796 3.838 0.286 2.057 0.4286 -0.5656 0.1074 7096TIP3 H182797 3.755 0.253 2.089 -0.8815 1.3411 -1.0896 7096TIP3 H282798 3.840 0.264 1.965 1.8815 -1.6966 0.3658 7097TIP3 OH282799 4.531 9.369 3.176 0.4969 -0.7535 -0.7317 7097TIP3 H182800 4.547 9.320 3.257 2.7453 -0.2095 -0.7515 7097TIP3 H282801 4.500 9.304 3.113 -1.7948 -1.0964 0.6560 7098TIP3 OH282802 5.078 11.583 10.668 -0.4160 0.5434 -0.3151 7098TIP3 H182803 4.988 11.601 10.693 -0.4900 -0.3495 0.0847 7098TIP3 H282804 5.088 11.624 10.581 -1.4545 -0.0865 -0.7424 7099TIP3 OH282805 8.550 9.354 1.538 -0.2129 0.1227 -0.2312 7099TIP3 H182806 8.631 9.388 1.577 -1.1285 -0.5896 2.5094 7099TIP3 H282807 8.542 9.402 1.455 2.2204 1.2985 0.1046 7100TIP3 OH282808 3.676 4.514 10.300 -0.3425 -0.4932 -0.1372 7100TIP3 H182809 3.759 4.542 10.339 -0.1232 -2.7561 1.2136 7100TIP3 H282810 3.609 4.553 10.357 -0.1395 -0.4129 0.0494 7101TIP3 OH282811 6.977 1.383 9.383 0.3010 0.2819 -0.2074 7101TIP3 H182812 7.069 1.391 9.360 1.1407 -0.1439 2.6377 7101TIP3 H282813 6.956 1.291 9.367 0.6489 0.1562 0.0513 7102TIP3 OH282814 11.121 10.761 10.920 0.5810 -0.5132 -0.3104 7102TIP3 H182815 11.029 10.785 10.912 0.8492 -0.0182 -2.4306 7102TIP3 H282816 11.163 10.838 10.958 -0.0259 -1.2116 1.9319 7103TIP3 OH282817 7.896 9.738 8.969 -0.1468 0.3082 0.1720 7103TIP3 H182818 7.843 9.807 8.929 1.6818 0.7547 -1.6518 7103TIP3 H282819 7.954 9.785 9.030 -0.9113 -0.0234 1.1855 7104TIP3 OH282820 7.252 10.154 10.551 -0.0699 0.5863 0.1139 7104TIP3 H182821 7.280 10.233 10.505 -0.0316 -0.7668 -2.3496 7104TIP3 H282822 7.313 10.086 10.521 -1.3320 -0.8003 0.5476 7105TIP3 OH282823 3.567 2.845 2.577 -0.6212 -0.3075 -0.6970 7105TIP3 H182824 3.547 2.934 2.606 1.1503 -0.0910 0.0128 7105TIP3 H282825 3.524 2.837 2.492 -2.3998 0.5345 0.0741 7106TIP3 OH282826 7.049 10.712 3.212 -0.0196 -0.0455 0.3694 7106TIP3 H182827 6.984 10.700 3.281 -0.5533 -0.3907 -0.1862 7106TIP3 H282828 7.078 10.624 3.189 -0.7464 -0.0380 -0.6823 7107TIP3 OH282829 5.896 9.166 8.956 0.1708 -0.4725 -0.1246 7107TIP3 H182830 5.820 9.132 9.004 -0.5221 0.3777 -0.5711 7107TIP3 H282831 5.873 9.258 8.939 1.0090 -0.3906 -0.8609 7108TIP3 OH282832 6.022 6.694 1.122 0.2176 0.2109 -0.2903 7108TIP3 H182833 5.962 6.702 1.196 0.2315 2.3359 -0.4300 7108TIP3 H282834 5.965 6.685 1.046 0.1153 0.4452 -0.2441 7109TIP3 OH282835 7.566 3.208 4.192 -0.6421 -0.1481 0.1458 7109TIP3 H182836 7.644 3.258 4.169 -1.1687 -0.3240 -2.2759 7109TIP3 H282837 7.601 3.125 4.225 0.2566 -0.6819 -1.9854 7110TIP3 OH282838 5.074 5.188 1.776 0.1697 0.7073 -0.2565 7110TIP3 H182839 5.014 5.250 1.735 0.2456 0.9464 -0.0061 7110TIP3 H282840 5.017 5.123 1.818 0.0902 0.5442 -0.6074 7111TIP3 OH282841 8.315 2.714 10.115 -0.4574 0.6949 1.1073 7111TIP3 H182842 8.240 2.695 10.171 -1.2385 -0.3835 -0.2238 7111TIP3 H282843 8.389 2.671 10.157 -1.0976 -0.3940 1.1603 7112TIP3 OH282844 0.755 9.007 0.564 -0.4472 0.3082 -0.4305 7112TIP3 H182845 0.743 9.079 0.502 -0.9192 -0.2291 -0.9810 7112TIP3 H282846 0.667 8.988 0.597 -0.6571 -1.2906 -1.7713 7113TIP3 OH282847 4.914 6.256 9.965 -0.1652 -0.4407 0.2237 7113TIP3 H182848 4.951 6.199 9.898 1.3327 -1.2949 1.7223 7113TIP3 H282849 4.963 6.338 9.957 -1.0565 0.0327 -0.7025 7114TIP3 OH282850 2.452 10.484 7.839 0.6923 -0.1536 -0.1582 7114TIP3 H182851 2.510 10.469 7.764 2.3826 0.3976 0.9713 7114TIP3 H282852 2.372 10.437 7.817 1.1569 -0.0756 -2.2637 7115TIP3 OH282853 11.981 4.804 10.420 -0.2386 0.3212 0.3318 7115TIP3 H182854 11.899 4.849 10.442 -0.4301 1.1924 -1.9275 7115TIP3 H282855 12.017 4.779 10.505 -1.0088 3.2124 1.6541 7116TIP3 OH282856 8.302 9.566 7.809 0.0191 0.0921 -0.3887 7116TIP3 H182857 8.262 9.651 7.826 1.0972 0.7429 -1.0310 7116TIP3 H282858 8.335 9.538 7.894 -0.5362 0.2114 -0.1318 7117TIP3 OH282859 4.267 9.632 9.018 0.2447 -0.2976 -0.0869 7117TIP3 H182860 4.333 9.597 8.958 0.3191 0.3236 -0.3720 7117TIP3 H282861 4.244 9.718 8.982 -0.8712 -0.5841 -0.1143 7118TIP3 OH282862 11.674 7.023 0.673 0.4405 -0.1523 -0.0285 7118TIP3 H182863 11.595 7.078 0.680 -0.5342 -1.4812 -0.2464 7118TIP3 H282864 11.745 7.086 0.662 -0.7499 1.0707 -1.3497 7119TIP3 OH282865 4.624 8.844 1.646 0.2733 0.6224 -0.3225 7119TIP3 H182866 4.632 8.935 1.676 -0.8327 0.6015 0.0822 7119TIP3 H282867 4.576 8.800 1.716 0.1741 -0.1119 -0.8415 7120TIP3 OH282868 2.551 10.968 10.533 -0.1891 -0.4390 0.0027 7120TIP3 H182869 2.468 11.002 10.499 0.3628 -0.0971 -1.0667 7120TIP3 H282870 2.614 10.986 10.463 0.6459 -1.3219 0.5059 7121TIP3 OH282871 1.378 2.365 9.266 -0.4049 -0.4245 -0.2029 7121TIP3 H182872 1.458 2.405 9.299 -0.4946 1.2549 -1.8352 7121TIP3 H282873 1.392 2.270 9.274 0.8064 -0.1242 1.5693 7122TIP3 OH282874 4.923 7.288 9.191 -0.3402 -0.0345 0.2442 7122TIP3 H182875 4.912 7.208 9.139 -0.7863 -0.2969 0.7227 7122TIP3 H282876 4.996 7.268 9.250 -1.1842 -0.5450 1.1613 7123TIP3 OH282877 9.723 11.513 8.989 0.5604 -0.3090 -0.0723 7123TIP3 H182878 9.701 11.522 9.082 -0.0804 0.3427 -0.2723 7123TIP3 H282879 9.647 11.469 8.950 0.0826 0.8831 -0.5608 7124TIP3 OH282880 10.364 11.803 3.254 -0.1111 0.2415 0.1489 7124TIP3 H182881 10.333 11.771 3.339 -0.2678 -0.5088 -0.1837 7124TIP3 H282882 10.353 11.729 3.195 -1.4375 1.1991 -0.8852 7125TIP3 OH282883 4.221 8.402 2.144 0.4054 0.5899 -0.8858 7125TIP3 H182884 4.298 8.346 2.137 -0.9220 -1.3779 -0.4883 7125TIP3 H282885 4.195 8.419 2.054 1.9965 2.3854 -1.0780 7126TIP3 OH282886 1.771 10.570 2.865 0.3248 0.3576 0.0307 7126TIP3 H182887 1.678 10.558 2.886 -0.0682 1.7881 -0.7706 7126TIP3 H282888 1.788 10.663 2.882 1.9898 -0.1504 1.4897 7127TIP3 OH282889 10.305 7.926 7.453 0.2157 0.2769 0.1688 7127TIP3 H182890 10.322 7.832 7.456 -1.6548 -0.0838 1.0056 7127TIP3 H282891 10.226 7.938 7.506 -0.1225 2.1974 -0.6750 7128TIP3 OH282892 1.815 6.564 7.457 -0.4875 0.5751 0.3489 7128TIP3 H182893 1.755 6.490 7.454 0.0846 0.1417 -1.3288 7128TIP3 H282894 1.762 6.639 7.429 -0.6440 0.4894 0.4131 7129TIP3 OH282895 9.662 10.105 9.341 -0.1633 0.6361 -0.0734 7129TIP3 H182896 9.609 10.165 9.394 2.1338 3.2448 -0.5070 7129TIP3 H282897 9.751 10.115 9.376 0.6027 -1.1813 -1.3726 7130TIP3 OH282898 9.835 6.430 2.162 0.7495 -0.2022 0.1855 7130TIP3 H182899 9.759 6.488 2.161 0.9594 0.0590 -0.7842 7130TIP3 H282900 9.909 6.485 2.136 2.2820 0.8384 5.4302 7131TIP3 OH282901 8.204 1.975 4.088 0.3275 -0.0251 0.0333 7131TIP3 H182902 8.221 1.906 4.023 -2.1057 -0.8212 0.1758 7131TIP3 H282903 8.130 2.024 4.053 0.1905 0.7414 1.3229 7132TIP3 OH282904 7.847 10.033 7.382 0.1264 0.5113 0.1434 7132TIP3 H182905 7.752 10.050 7.383 -0.2144 -0.8661 -1.7446 7132TIP3 H282906 7.887 10.118 7.369 -1.0330 0.8803 -1.3812 7133TIP3 OH282907 7.968 7.880 8.344 0.0251 -0.2735 -0.1087 7133TIP3 H182908 8.024 7.832 8.405 1.1252 0.6925 -0.3306 7133TIP3 H282909 7.903 7.815 8.316 -1.5985 -0.3502 3.3055 7134TIP3 OH282910 11.019 3.037 3.639 0.8755 0.1634 -0.1315 7134TIP3 H182911 10.947 3.076 3.690 0.2872 0.5811 -1.2326 7134TIP3 H282912 11.084 3.107 3.632 0.9323 0.1238 0.0149 7135TIP3 OH282913 2.905 6.273 0.911 -0.7364 0.4836 -0.7508 7135TIP3 H182914 2.961 6.209 0.867 -0.7026 -0.6333 0.8581 7135TIP3 H282915 2.854 6.312 0.840 -0.5320 -1.0949 -1.8293 7136TIP3 OH282916 7.498 4.768 3.341 0.2105 -0.4877 0.1813 7136TIP3 H182917 7.473 4.755 3.250 -0.4051 2.5583 -0.1937 7136TIP3 H282918 7.585 4.809 3.336 -0.6070 1.4394 0.7955 7137TIP3 OH282919 7.221 7.579 10.706 -0.6026 -0.2493 -0.5024 7137TIP3 H182920 7.147 7.594 10.648 -0.6295 -0.8706 -0.6300 7137TIP3 H282921 7.184 7.586 10.794 -0.3882 1.6183 -0.5161 7138TIP3 OH282922 2.257 6.494 2.128 0.1167 -0.0514 0.4149 7138TIP3 H182923 2.267 6.476 2.034 1.0059 -1.7600 0.8006 7138TIP3 H282924 2.339 6.536 2.153 0.3413 -0.6037 0.6281 7139TIP3 OH282925 6.511 2.426 8.487 -0.4804 -0.4534 -0.2168 7139TIP3 H182926 6.442 2.362 8.469 -0.6278 -0.0779 -0.9971 7139TIP3 H282927 6.475 2.509 8.457 0.2682 -0.2381 -0.5254 7140TIP3 OH282928 4.405 0.146 1.002 0.0314 0.8436 -0.3241 7140TIP3 H182929 4.377 0.058 1.024 0.7091 0.4033 -1.1449 7140TIP3 H282930 4.492 0.134 0.964 -0.4038 1.7221 -1.6492 7141TIP3 OH282931 5.833 3.148 2.889 -0.1553 0.4324 0.5181 7141TIP3 H182932 5.767 3.187 2.947 -0.1010 0.2888 0.6773 7141TIP3 H282933 5.915 3.187 2.918 -0.0577 -0.0441 0.8928 7142TIP3 OH282934 1.231 1.118 8.447 -0.2512 -0.1591 -0.3290 7142TIP3 H182935 1.144 1.077 8.441 -0.8239 1.1901 -1.9616 7142TIP3 H282936 1.234 1.178 8.373 1.1349 1.6565 1.1123 7143TIP3 OH282937 9.634 0.725 10.408 -0.2168 -0.2121 0.3062 7143TIP3 H182938 9.693 0.752 10.337 0.4383 -0.1529 0.8671 7143TIP3 H282939 9.602 0.639 10.380 -2.0032 0.8829 -1.2967 7144TIP3 OH282940 1.726 0.375 7.600 -0.0246 0.2602 0.3346 7144TIP3 H182941 1.809 0.352 7.558 0.5996 -0.5147 1.9028 7144TIP3 H282942 1.732 0.469 7.615 -0.7336 0.7864 -2.2037 7145TIP3 OH282943 2.488 9.262 1.833 0.4850 -0.1084 -0.1619 7145TIP3 H182944 2.498 9.341 1.780 1.1986 -1.1120 -1.5734 7145TIP3 H282945 2.506 9.291 1.922 -0.8344 1.6395 -0.4100 7146TIP3 OH282946 3.830 6.236 11.059 0.0108 0.3241 -0.2633 7146TIP3 H182947 3.804 6.236 0.083 0.6299 2.6812 -0.0198 7146TIP3 H282948 3.753 6.271 11.012 0.0296 0.0262 -0.5219 7147TIP3 OH282949 5.953 8.314 1.566 -0.1367 -0.1808 -0.2523 7147TIP3 H182950 6.031 8.267 1.597 0.1520 -0.2318 -1.0236 7147TIP3 H282951 5.882 8.250 1.573 0.1414 -0.5501 -0.7294 7148TIP3 OH282952 2.561 3.116 8.483 -0.1590 0.3713 0.2716 7148TIP3 H182953 2.623 3.069 8.539 -0.1469 0.1276 0.0580 7148TIP3 H282954 2.523 3.183 8.539 -0.7197 -0.3728 0.7895 7149TIP3 OH282955 10.239 10.080 10.345 0.0292 -0.1639 -0.2392 7149TIP3 H182956 10.254 10.065 10.251 0.1819 0.4642 -0.3215 7149TIP3 H282957 10.168 10.144 10.347 -0.3785 -0.6157 0.0919 7150TIP3 OH282958 5.969 8.767 10.286 0.1999 0.2939 -0.3713 7150TIP3 H182959 5.985 8.794 10.376 2.6726 1.5208 -1.0946 7150TIP3 H282960 6.031 8.697 10.270 0.2034 0.4907 -1.2986 7151TIP3 OH282961 2.981 9.189 9.975 0.3710 -0.0213 0.3146 7151TIP3 H182962 2.915 9.245 9.935 0.1828 0.1005 0.7964 7151TIP3 H282963 3.060 9.243 9.976 0.4381 -0.1070 -0.1026 7152TIP3 OH282964 11.265 2.568 7.815 -0.2053 0.2944 0.2016 7152TIP3 H182965 11.252 2.504 7.745 0.9530 1.0730 -0.7690 7152TIP3 H282966 11.285 2.650 7.769 -1.5030 1.3395 1.4089 7153TIP3 OH282967 0.646 5.319 6.977 0.2774 -0.0617 0.5246 7153TIP3 H182968 0.712 5.267 6.931 0.2987 1.2678 -1.0309 7153TIP3 H282969 0.574 5.258 6.993 -0.3048 -0.3417 -2.5014 7154TIP3 OH282970 4.376 9.941 1.825 -0.1588 -0.1593 0.1777 7154TIP3 H182971 4.323 10.016 1.796 1.8712 0.3200 -2.6507 7154TIP3 H282972 4.429 9.975 1.896 -0.3780 0.6392 -0.0343 7155TIP3 OH282973 0.019 0.735 3.288 -0.3213 -0.1962 -0.4957 7155TIP3 H182974 12.098 0.762 3.312 -0.1633 -2.2119 3.0586 7155TIP3 H282975 0.011 0.642 3.269 0.7485 0.0562 -2.3461 7156TIP3 OH282976 9.350 0.166 0.810 -0.3584 -0.6109 -0.1451 7156TIP3 H182977 9.428 0.127 0.848 0.1932 0.8572 0.3188 7156TIP3 H282978 9.364 0.158 0.715 0.2467 -0.5963 -0.0649 7157TIP3 OH282979 0.458 1.628 1.116 -0.3201 -0.1130 -0.2321 7157TIP3 H182980 0.473 1.721 1.099 0.3482 -0.3060 -0.7640 7157TIP3 H282981 0.433 1.591 1.032 2.5366 -0.9849 -0.8156 7158TIP3 OH282982 1.489 3.197 10.822 0.1449 0.4208 -0.3216 7158TIP3 H182983 1.537 3.114 10.826 1.1072 0.6511 -3.4637 7158TIP3 H282984 1.413 3.178 10.768 -2.1518 0.6637 2.5955 7159TIP3 OH282985 9.294 10.486 10.654 0.2078 -0.1501 -0.6740 7159TIP3 H182986 9.234 10.412 10.642 -0.6046 0.6752 -1.9890 7159TIP3 H282987 9.243 10.550 10.704 0.7811 -0.3016 0.1352 7160TIP3 OH282988 4.984 8.485 8.260 0.3808 0.8709 0.8761 7160TIP3 H182989 4.947 8.573 8.261 -1.0166 0.4255 -1.6923 7160TIP3 H282990 4.931 8.435 8.321 -1.7673 0.8645 -0.8642 7161TIP3 OH282991 11.217 9.539 0.124 -0.1103 0.0077 -0.5233 7161TIP3 H182992 11.172 9.615 0.161 2.1316 1.1885 -0.0255 7161TIP3 H282993 11.288 9.577 0.072 1.0560 -1.7469 -0.2757 7162TIP3 OH282994 10.778 4.385 8.854 0.0223 -0.5170 -0.4210 7162TIP3 H182995 10.730 4.312 8.817 1.7767 -1.1695 -1.5650 7162TIP3 H282996 10.870 4.365 8.834 0.7343 0.8703 1.2621 7163TIP3 OH282997 5.536 2.570 3.629 -0.0210 -0.0383 -0.1227 7163TIP3 H182998 5.526 2.564 3.534 -1.6048 -0.7843 0.0637 7163TIP3 H282999 5.612 2.515 3.649 0.5875 0.4640 -0.9830 7164TIP3 OH283000 7.234 2.408 0.682 0.4526 0.4809 0.7330 7164TIP3 H183001 7.214 2.501 0.693 0.7523 0.3911 2.1266 7164TIP3 H283002 7.151 2.370 0.653 1.0443 1.6335 -3.1436 7165TIP3 OH283003 2.788 5.987 10.841 -0.6569 0.0791 0.1652 7165TIP3 H183004 2.768 5.903 10.801 0.4517 -0.3280 0.4304 7165TIP3 H283005 2.858 5.968 10.904 0.2692 1.3324 -0.4272 7166TIP3 OH283006 5.771 1.664 2.617 -0.8089 -0.1465 -0.1891 7166TIP3 H183007 5.780 1.593 2.553 0.0139 0.8650 -1.2234 7166TIP3 H283008 5.678 1.684 2.618 -1.2058 -1.8374 0.8008 7167TIP3 OH283009 10.039 10.695 11.067 0.0431 -0.1584 0.2290 7167TIP3 H183010 10.039 10.631 10.996 -0.8766 -1.6913 1.5276 7167TIP3 H283011 9.954 10.739 11.060 -0.7294 -1.4156 1.2642 7168TIP3 OH283012 10.704 6.089 7.657 0.2928 -0.4063 -0.0922 7168TIP3 H183013 10.699 6.117 7.748 -3.0621 -0.1710 -0.2458 7168TIP3 H283014 10.684 5.996 7.658 -1.2903 -0.1049 -0.6583 7169TIP3 OH283015 6.092 1.782 0.872 0.3381 -0.2981 -0.0028 7169TIP3 H183016 6.079 1.747 0.784 0.0132 0.6005 -0.3215 7169TIP3 H283017 6.187 1.779 0.885 0.3187 -1.2580 -0.0298 7170TIP3 OH283018 10.893 8.060 8.707 -0.0168 0.7577 -0.5935 7170TIP3 H183019 10.964 8.010 8.667 0.0802 0.1508 0.2835 7170TIP3 H283020 10.927 8.148 8.716 1.1721 0.1769 1.0650 7171TIP3 OH283021 10.856 7.949 7.560 -0.0862 0.0508 -0.1168 7171TIP3 H183022 10.857 7.918 7.469 -1.8780 0.6438 -0.3848 7171TIP3 H283023 10.871 7.870 7.612 -2.2134 -0.9381 -0.8582 7172TIP3 OH283024 0.075 8.238 0.374 0.0810 0.5951 0.3633 7172TIP3 H183025 0.025 8.212 0.452 1.1937 -1.7505 0.3592 7172TIP3 H283026 0.103 8.156 0.335 1.3498 1.7864 -1.3646 7173TIP3 OH283027 1.818 3.324 0.101 -0.1259 -0.3768 0.0873 7173TIP3 H183028 1.804 3.411 0.137 -2.7558 -1.1336 1.1603 7173TIP3 H283029 1.795 3.331 0.009 -1.1525 -0.0802 0.3535 7174TIP3 OH283030 12.094 9.517 9.663 -0.0592 0.2750 -0.3771 7174TIP3 H183031 12.094 9.467 9.745 5.6822 -0.3309 -0.3502 7174TIP3 H283032 12.085 9.451 9.594 0.2492 0.1450 -0.2913 7175TIP3 OH283033 9.898 8.563 1.529 0.7851 0.2713 0.2491 7175TIP3 H183034 9.854 8.619 1.593 -0.3145 0.6730 -0.8198 7175TIP3 H283035 9.840 8.488 1.519 0.1680 0.9048 -1.3347 7176TIP3 OH283036 6.585 9.575 2.097 0.3479 -0.4751 -0.4205 7176TIP3 H183037 6.532 9.496 2.091 0.4543 -0.4457 -2.1195 7176TIP3 H283038 6.526 9.640 2.135 -0.8027 -0.5112 -2.0491 7177TIP3 OH283039 10.004 7.717 3.217 0.2062 0.4687 0.3470 7177TIP3 H183040 9.985 7.786 3.153 -0.7526 -0.3455 -0.2737 7177TIP3 H283041 9.918 7.692 3.250 0.5016 -0.7495 0.2137 7178TIP3 OH283042 7.566 9.655 10.164 -0.2175 -0.1263 -0.3670 7178TIP3 H183043 7.499 9.712 10.201 -0.3628 0.4191 -1.4387 7178TIP3 H283044 7.625 9.714 10.117 0.9680 -0.6027 0.4621 7179TIP3 OH283045 6.461 1.729 3.402 -0.0972 -0.0598 -0.0164 7179TIP3 H183046 6.385 1.787 3.402 0.1385 0.3177 2.1842 7179TIP3 H283047 6.424 1.641 3.389 -0.8885 0.1574 0.7046 7180TIP3 OH283048 9.965 8.588 0.300 0.1239 -0.3084 -0.2113 7180TIP3 H183049 10.035 8.590 0.236 -0.7667 0.1607 -1.1979 7180TIP3 H283050 9.974 8.669 0.349 -0.9171 0.7550 -1.6859 7181TIP3 OH283051 6.793 2.668 3.602 -0.5379 -0.2358 -0.4449 7181TIP3 H183052 6.719 2.610 3.583 -1.3403 0.8162 -0.6236 7181TIP3 H283053 6.822 2.698 3.517 0.4674 -1.0663 -0.4110 7182TIP3 OH283054 6.409 4.935 3.388 0.1244 0.0048 0.0593 7182TIP3 H183055 6.435 4.946 3.479 1.9954 -0.6487 -0.3583 7182TIP3 H283056 6.491 4.916 3.342 -1.1909 -3.2498 -1.2129 7183TIP3 OH283057 8.689 5.263 1.683 0.0049 -0.5448 0.0762 7183TIP3 H183058 8.700 5.202 1.756 -2.6735 -0.7328 0.4274 7183TIP3 H283059 8.615 5.229 1.634 -1.8283 2.4915 0.4544 7184TIP3 OH283060 11.631 4.810 9.752 -0.0046 0.9174 0.0667 7184TIP3 H183061 11.683 4.786 9.829 -2.3835 -1.3523 1.1249 7184TIP3 H283062 11.569 4.875 9.784 -0.1540 0.9288 -0.2427 7185TIP3 OH283063 12.133 2.194 1.138 -0.0667 -0.2053 0.3027 7185TIP3 H183064 0.015 2.273 1.153 -1.6723 0.2703 4.4156 7185TIP3 H283065 12.045 2.225 1.116 -0.9163 -0.6600 2.7203 7186TIP3 OH283066 1.159 1.354 10.268 0.5055 0.1060 -0.0994 7186TIP3 H183067 1.252 1.344 10.249 0.5050 -0.1460 0.0232 7186TIP3 H283068 1.121 1.268 10.248 0.4423 -0.0513 0.6783 7187TIP3 OH283069 3.603 7.692 1.462 -0.2909 -0.0507 -0.0634 7187TIP3 H183070 3.693 7.664 1.441 -0.7873 -2.7020 0.8953 7187TIP3 H283071 3.548 7.642 1.402 -1.2504 -0.9362 1.4917 7188TIP3 OH283072 4.257 4.705 3.211 0.3733 -0.2411 -0.3270 7188TIP3 H183073 4.176 4.755 3.200 -0.1899 -1.1892 -0.5806 7188TIP3 H283074 4.286 4.725 3.300 -0.7820 -0.7987 0.1976 7189TIP3 OH283075 0.723 9.025 8.645 -0.4476 0.3645 1.3131 7189TIP3 H183076 0.803 8.975 8.661 -0.5222 -0.8841 -1.5783 7189TIP3 H283077 0.656 8.959 8.625 -0.9019 1.4403 -1.2066 7190TIP3 OH283078 7.553 0.938 7.811 -0.4806 0.5938 0.7195 7190TIP3 H183079 7.629 0.899 7.854 0.4519 2.0792 0.5131 7190TIP3 H283080 7.574 1.032 7.807 -1.2591 0.7262 -1.4843 7191TIP3 OH283081 9.793 0.203 9.331 0.0375 -0.2538 -0.6415 7191TIP3 H183082 9.737 0.278 9.313 0.5288 0.9316 2.2241 7191TIP3 H283083 9.733 0.128 9.334 -1.0218 0.5982 -0.0215 7192TIP3 OH283084 6.460 9.316 2.062 -0.6248 0.2875 1.0593 7192TIP3 H183085 6.399 9.295 2.134 0.4382 1.0376 2.2105 7192TIP3 H283086 6.544 9.280 2.091 -0.3155 0.0258 -0.1272 7193TIP3 OH283087 1.418 4.325 2.805 0.2001 -0.0570 0.3504 7193TIP3 H183088 1.406 4.386 2.733 -0.0216 0.0783 0.5038 7193TIP3 H283089 1.372 4.364 2.879 0.6331 -0.0735 0.6368 7194TIP3 OH283090 3.487 10.219 8.321 -0.0113 0.0655 0.7027 7194TIP3 H183091 3.420 10.174 8.270 -0.7542 0.3059 1.4416 7194TIP3 H283092 3.462 10.311 8.317 0.4985 0.2055 0.6685 7195TIP3 OH283093 10.032 4.037 8.161 0.8691 0.1361 0.2563 7195TIP3 H183094 10.015 4.083 8.079 -0.2838 -0.5603 0.0885 7195TIP3 H283095 10.092 3.967 8.137 1.6125 0.7396 0.2818 7196TIP3 OH283096 11.983 9.995 10.885 -0.5554 -0.2256 0.4665 7196TIP3 H183097 12.007 10.085 10.866 -0.2394 -0.4501 -0.2291 7196TIP3 H283098 12.058 9.959 10.932 -0.0401 -0.5592 -0.5923 7197TIP3 OH283099 12.163 10.214 8.503 -0.8533 0.1945 -0.0096 7197TIP3 H183100 12.159 10.184 8.412 2.3607 -1.2094 0.1803 7197TIP3 H283101 0.039 10.300 8.498 0.7113 -0.5508 0.2390 7198TIP3 OH283102 2.991 4.864 1.325 0.4512 0.1055 -0.0727 7198TIP3 H183103 2.994 4.903 1.238 0.2748 1.1594 0.3793 7198TIP3 H283104 3.022 4.774 1.313 0.8237 0.3753 -1.1429 7199TIP3 OH283105 7.092 0.302 0.810 -0.5454 0.7644 0.4552 7199TIP3 H183106 7.062 0.345 0.729 -1.6528 2.0064 1.4828 7199TIP3 H283107 7.177 0.343 0.828 0.0534 -0.0300 -0.4231 7200TIP3 OH283108 3.678 8.206 7.387 0.5375 -0.0032 -0.5424 7200TIP3 H183109 3.703 8.221 7.296 -0.3708 0.6806 -0.6901 7200TIP3 H283110 3.631 8.285 7.412 0.5047 -0.3194 0.4278 7201TIP3 OH283111 6.948 3.714 2.767 -0.2909 -0.2217 0.3787 7201TIP3 H183112 6.889 3.742 2.837 -0.2583 -1.0591 0.7467 7201TIP3 H283113 6.952 3.619 2.776 1.2468 -0.1646 0.4609 7202TIP3 OH283114 10.254 3.343 7.900 0.8787 0.3189 -0.3477 7202TIP3 H183115 10.291 3.399 7.968 -0.7351 2.3125 -0.9866 7202TIP3 H283116 10.160 3.354 7.908 0.5986 -0.2750 -2.1713 7203TIP3 OH283117 9.941 10.354 1.463 -0.1599 0.2337 0.2267 7203TIP3 H183118 9.925 10.267 1.426 -2.6818 0.5415 0.4108 7203TIP3 H283119 9.859 10.377 1.508 1.8135 0.9483 3.8860 7204TIP3 OH283120 3.978 4.415 9.852 0.9347 0.1323 0.0975 7204TIP3 H183121 3.923 4.337 9.838 0.3857 0.4832 0.2582 7204TIP3 H283122 3.917 4.488 9.844 1.5918 0.5974 -0.8504 7205TIP3 OH283123 8.931 8.137 1.150 0.6085 0.1116 -0.5101 7205TIP3 H183124 8.927 8.216 1.204 3.2925 -0.8177 1.2807 7205TIP3 H283125 8.996 8.156 1.083 -0.8937 0.3771 -1.9532 7206TIP3 OH283126 0.446 3.788 7.893 0.6180 -0.0636 0.3401 7206TIP3 H183127 0.397 3.828 7.821 -0.1351 -1.6538 -0.0810 7206TIP3 H283128 0.536 3.820 7.882 0.4765 -0.1351 -1.1943 7207TIP3 OH283129 2.685 8.759 8.664 -0.1584 0.0602 0.4998 7207TIP3 H183130 2.664 8.851 8.653 -0.4922 -0.0483 0.2379 7207TIP3 H283131 2.613 8.712 8.622 1.2920 -0.3019 -1.7480 7208TIP3 OH283132 8.170 9.096 1.090 -0.6236 -1.0074 -0.2683 7208TIP3 H183133 8.114 9.045 1.149 0.6265 0.2318 2.1514 7208TIP3 H283134 8.160 9.187 1.119 2.4040 -0.7003 0.1817 7209TIP3 OH283135 0.239 7.716 9.761 -0.5562 -0.9902 0.5010 7209TIP3 H183136 0.244 7.675 9.848 -2.7966 -2.6551 -0.0830 7209TIP3 H283137 0.280 7.653 9.702 1.6329 0.4559 0.3460 7210TIP3 OH283138 0.208 5.434 7.279 -0.2485 -0.0888 -0.1803 7210TIP3 H183139 0.217 5.358 7.222 0.5379 1.3928 -2.1556 7210TIP3 H283140 0.186 5.506 7.220 1.9000 1.8298 1.1550 7211TIP3 OH283141 0.146 9.705 1.920 -0.0274 -0.1614 -0.4505 7211TIP3 H183142 0.210 9.763 1.961 0.7957 -0.3465 -1.4395 7211TIP3 H283143 0.169 9.617 1.952 -1.3561 0.0226 1.1532 7212TIP3 OH283144 4.814 9.823 9.550 0.2005 0.0227 0.0308 7212TIP3 H183145 4.867 9.825 9.630 -1.0808 -1.0917 0.9740 7212TIP3 H283146 4.726 9.800 9.581 -0.8760 1.8296 -1.4511 7213TIP3 OH283147 1.875 0.044 1.666 0.3221 0.1640 0.3751 7213TIP3 H183148 1.848 0.013 1.580 0.4978 1.1640 -0.0534 7213TIP3 H283149 1.879 0.139 1.657 2.0242 0.1909 0.9948 7214TIP3 OH283150 1.296 3.305 2.269 -0.1677 -0.1325 0.7456 7214TIP3 H183151 1.258 3.371 2.327 1.5700 2.0199 -0.4353 7214TIP3 H283152 1.365 3.351 2.222 0.8067 -2.7006 -0.5149 7215TIP3 OH283153 2.652 11.464 3.464 -0.3701 0.1107 0.3852 7215TIP3 H183154 2.742 11.494 3.448 0.2708 -1.3827 1.0212 7215TIP3 H283155 2.651 11.444 3.558 -0.6598 -2.1035 -0.0571 7216TIP3 OH283156 6.784 10.656 9.907 -0.3484 -0.1441 0.5148 7216TIP3 H183157 6.738 10.596 9.966 1.0051 0.3864 2.1927 7216TIP3 H283158 6.865 10.609 9.885 -0.2004 0.2524 0.2078 7217TIP3 OH283159 4.723 11.677 8.636 0.4703 0.0968 -0.1282 7217TIP3 H183160 4.700 11.762 8.673 1.4397 0.7514 -0.9598 7217TIP3 H283161 4.647 11.622 8.653 -0.6527 1.4460 -0.5777 7218TIP3 OH283162 5.320 11.600 9.718 -0.4299 -0.1598 -0.1921 7218TIP3 H183163 5.301 11.509 9.696 -1.3563 -0.2608 0.9293 7218TIP3 H283164 5.246 11.628 9.773 0.3364 0.9531 0.3145 7219TIP3 OH283165 7.620 1.051 1.811 -0.4960 -0.7136 -0.0626 7219TIP3 H183166 7.574 1.089 1.736 -0.2029 -0.9220 -0.3523 7219TIP3 H283167 7.670 1.123 1.847 0.2387 -0.8563 -0.7498 7220TIP3 OH283168 7.654 3.245 9.841 -0.3736 0.4606 0.0095 7220TIP3 H183169 7.583 3.182 9.846 2.3008 -2.9770 -1.5162 7220TIP3 H283170 7.675 3.265 9.932 -0.1060 -2.4642 0.6771 7221TIP3 OH283171 6.364 10.340 1.537 -0.1934 -0.2214 -0.1494 7221TIP3 H183172 6.362 10.395 1.459 -2.1782 -0.1623 -0.0940 7221TIP3 H283173 6.409 10.261 1.509 0.5197 0.4294 -0.9065 7222TIP3 OH283174 11.587 7.951 0.336 -0.0482 0.0037 0.6622 7222TIP3 H183175 11.524 7.913 0.275 -2.1226 -0.1922 2.7857 7222TIP3 H283176 11.574 7.902 0.417 0.1532 2.4693 2.2689 7223TIP3 OH283177 6.954 2.513 0.012 0.7298 0.1615 -0.1090 7223TIP3 H183178 6.980 2.602 0.035 2.0711 -0.1204 -0.4647 7223TIP3 H283179 6.883 2.524 11.018 0.1357 0.9667 0.6898 7224TIP3 OH283180 11.964 5.788 7.021 0.2487 -0.0122 -0.4649 7224TIP3 H183181 11.970 5.767 6.928 -2.8302 -0.7727 -0.6020 7224TIP3 H283182 11.957 5.884 7.024 -2.3276 -0.0965 -1.3407 7225TIP3 OH283183 12.096 4.988 8.365 -0.2883 0.7041 -0.2799 7225TIP3 H183184 12.006 5.019 8.372 -0.4110 0.2302 0.2214 7225TIP3 H283185 12.092 4.895 8.385 0.6976 1.1761 2.6003 7226TIP3 OH283186 3.087 8.492 7.451 0.5755 0.2060 0.4109 7226TIP3 H183187 3.126 8.544 7.380 1.8910 -0.3129 0.7142 7226TIP3 H283188 3.095 8.401 7.421 -1.4278 0.1144 0.0172 7227TIP3 OH283189 9.392 3.789 9.761 0.0409 -0.4282 -0.3908 7227TIP3 H183190 9.312 3.822 9.802 0.0511 -0.1856 -0.5599 7227TIP3 H283191 9.373 3.697 9.742 -0.0099 -0.5064 0.0312 7228TIP3 OH283192 4.636 5.346 0.917 0.3996 -0.0961 -0.1422 7228TIP3 H183193 4.553 5.369 0.874 1.6814 0.6421 -2.3921 7228TIP3 H283194 4.661 5.263 0.877 0.0748 -1.0990 1.6234 7229TIP3 OH283195 12.147 4.654 7.217 -0.2221 -0.0021 -1.0040 7229TIP3 H183196 0.065 4.642 7.257 -1.1138 0.8730 1.4149 7229TIP3 H283197 12.161 4.716 7.146 1.2224 -0.3961 -1.0887 7230TIP3 OH283198 10.916 11.676 9.981 -0.0799 0.2590 0.5070 7230TIP3 H183199 10.857 11.734 9.933 -2.2671 -1.4782 0.8792 7230TIP3 H283200 10.874 11.666 10.067 1.0368 -0.6539 0.9736 7231TIP3 OH283201 11.797 4.591 10.372 0.4867 -0.4801 0.2987 7231TIP3 H183202 11.799 4.686 10.372 -0.9384 -0.3827 2.4829 7231TIP3 H283203 11.790 4.567 10.280 -0.5768 1.5731 -0.2063 7232TIP3 OH283204 6.228 10.709 3.267 0.3122 -0.7885 0.0047 7232TIP3 H183205 6.157 10.743 3.213 -0.1240 -0.8759 0.5069 7232TIP3 H283206 6.285 10.784 3.283 1.8758 -1.2805 -2.6888 7233TIP3 OH283207 6.216 8.452 1.345 -0.0521 -0.6594 -0.0218 7233TIP3 H183208 6.146 8.408 1.392 0.1619 -0.2606 0.6866 7233TIP3 H283209 6.269 8.381 1.308 -1.3653 -0.9659 -1.4158 7234TIP3 OH283210 2.432 9.658 9.651 0.0593 -0.7786 -0.7695 7234TIP3 H183211 2.507 9.717 9.656 -1.4004 1.1358 -0.1630 7234TIP3 H283212 2.404 9.664 9.559 0.1934 -0.9344 -0.8229 7235TIP3 OH283213 8.525 5.436 0.635 1.0144 -0.0009 0.0725 7235TIP3 H183214 8.543 5.413 0.544 2.4378 -0.6131 0.4890 7235TIP3 H283215 8.434 5.410 0.649 0.8151 0.0111 -1.1342 7236TIP3 OH283216 7.271 5.033 1.473 0.3861 0.2192 0.5245 7236TIP3 H183217 7.190 5.028 1.524 -0.5225 -0.5597 -0.9035 7236TIP3 H283218 7.285 5.127 1.461 -2.0517 0.4380 -1.7025 7237TIP3 OH283219 3.698 11.367 1.635 0.1963 -0.0987 0.3762 7237TIP3 H183220 3.688 11.459 1.660 -0.0921 -0.3808 1.3446 7237TIP3 H283221 3.654 11.319 1.705 -1.8243 -0.8809 -1.3285 7238TIP3 OH283222 9.968 11.713 9.285 0.0608 -0.2417 0.0619 7238TIP3 H183223 9.944 11.806 9.290 1.8006 0.2204 0.4369 7238TIP3 H283224 10.053 11.708 9.328 -0.8289 -2.3556 1.7202 7239TIP3 OH283225 10.579 0.273 10.429 0.0597 -0.2131 -0.1443 7239TIP3 H183226 10.625 0.281 10.513 -2.0719 -2.9555 1.4828 7239TIP3 H283227 10.634 0.213 10.378 0.9031 0.7358 -0.3770 7240TIP3 OH283228 11.913 3.182 1.593 0.5040 0.7048 0.4026 7240TIP3 H183229 12.005 3.156 1.596 0.6501 1.2406 0.7107 7240TIP3 H283230 11.884 3.178 1.684 -0.2878 -1.2035 0.1068 7241TIP3 OH283231 11.459 2.231 2.707 0.2771 -0.0191 -0.1349 7241TIP3 H183232 11.504 2.154 2.744 0.8281 0.8653 1.1186 7241TIP3 H283233 11.391 2.194 2.652 1.9596 -1.4220 -1.4024 7242TIP3 OH283234 9.705 4.456 3.187 0.5174 0.3010 0.5454 7242TIP3 H183235 9.706 4.543 3.226 4.2128 0.2109 1.0404 7242TIP3 H283236 9.675 4.397 3.256 0.2318 0.9203 0.9484 7243TIP3 OH283237 6.280 11.431 2.484 -0.2132 0.3776 -0.5054 7243TIP3 H183238 6.315 11.344 2.463 -3.1372 -1.9056 2.8919 7243TIP3 H283239 6.354 11.478 2.523 0.9639 -1.3776 -0.4887 7244TIP3 OH283240 6.225 3.983 0.420 -0.4350 0.1974 -0.5259 7244TIP3 H183241 6.312 4.019 0.400 0.1471 -0.5303 0.5394 7244TIP3 H283242 6.223 3.979 0.516 -1.6514 0.1998 -0.5372 7245TIP3 OH283243 5.684 9.474 1.782 0.7603 -0.5673 -0.3301 7245TIP3 H183244 5.652 9.528 1.853 1.3953 0.7010 -0.9830 7245TIP3 H283245 5.606 9.452 1.731 0.6567 0.9439 -0.8615 7246TIP3 OH283246 8.112 3.113 1.283 -0.2494 -0.4288 0.5897 7246TIP3 H183247 8.021 3.142 1.288 -0.9794 -1.9537 -1.9939 7246TIP3 H283248 8.109 3.019 1.303 0.1623 -1.2313 -2.5780 7247TIP3 OH283249 1.211 2.721 8.898 -0.7322 -0.3561 -0.5267 7247TIP3 H183250 1.264 2.663 8.953 0.4072 2.3428 1.4472 7247TIP3 H283251 1.248 2.713 8.811 1.7220 -0.0487 0.4111 7248TIP3 OH283252 11.956 7.400 2.492 0.2418 0.2188 -0.2492 7248TIP3 H183253 12.040 7.371 2.527 0.9662 0.6472 -1.5234 7248TIP3 H283254 11.980 7.449 2.413 -1.1810 0.7937 -0.3496 7249TIP3 OH283255 0.869 6.160 9.262 -0.2453 -0.2816 -0.1431 7249TIP3 H183256 0.939 6.154 9.328 0.4931 -1.6766 -1.0062 7249TIP3 H283257 0.854 6.254 9.252 0.4750 -0.0029 1.1263 7250TIP3 OH283258 7.595 1.206 10.486 0.0941 0.5471 0.4151 7250TIP3 H183259 7.547 1.134 10.443 0.5847 0.9160 -0.8015 7250TIP3 H283260 7.564 1.205 10.576 -0.3609 -0.8084 0.2689 7251TIP3 OH283261 9.720 9.966 2.744 0.5425 0.1084 -0.2998 7251TIP3 H183262 9.645 9.909 2.729 -0.0301 0.3962 1.2193 7251TIP3 H283263 9.792 9.906 2.767 0.5499 -0.1171 -0.9012 7252TIP3 OH283264 9.494 8.492 9.873 -0.1131 0.1437 -0.1121 7252TIP3 H183265 9.511 8.567 9.817 -0.1060 -0.6290 -1.1712 7252TIP3 H283266 9.440 8.526 9.944 -0.9561 0.9422 -1.1149 7253TIP3 OH283267 5.453 0.814 0.564 -0.4004 0.4293 0.0415 7253TIP3 H183268 5.493 0.728 0.557 0.2051 0.6729 0.3583 7253TIP3 H283269 5.403 0.825 0.483 1.8446 0.9379 -1.3534 7254TIP3 OH283270 3.240 2.112 8.108 -0.1231 0.1951 0.3038 7254TIP3 H183271 3.228 2.040 8.170 0.7942 -0.1075 0.1479 7254TIP3 H283272 3.331 2.140 8.122 0.0649 0.1833 -0.8384 7255TIP3 OH283273 11.660 0.021 9.042 -0.2611 -0.1096 0.0439 7255TIP3 H183274 11.611 12.115 9.077 -1.3005 1.0677 1.1834 7255TIP3 H283275 11.688 0.070 9.120 2.4714 -0.5316 -0.5712 7256TIP3 OH283276 5.118 6.118 0.928 -0.4153 -0.1790 -0.3354 7256TIP3 H183277 5.179 6.186 0.900 0.0493 -1.0473 -1.5047 7256TIP3 H283278 5.175 6.048 0.962 -0.7335 -0.9788 -1.3965 7257TIP3 OH283279 11.252 4.865 2.330 -0.1000 0.0199 -0.3977 7257TIP3 H183280 11.280 4.779 2.359 -0.1735 0.3205 0.6029 7257TIP3 H283281 11.298 4.878 2.247 0.7752 -0.5342 -0.0199 7258TIP3 OH283282 6.077 1.430 1.761 0.5325 -0.5500 -0.0359 7258TIP3 H183283 6.034 1.501 1.713 -2.7296 -1.7178 0.9103 7258TIP3 H283284 6.016 1.357 1.756 1.8392 -1.9654 2.5832 7259TIP3 OH283285 9.362 8.225 0.104 0.5214 -0.7689 0.3512 7259TIP3 H183286 9.388 8.296 0.044 -0.7353 -1.1021 -0.6135 7259TIP3 H283287 9.316 8.162 0.049 -0.6719 -1.0973 1.6670 7260TIP3 OH283288 0.646 2.095 3.331 0.1666 -0.1104 0.9958 7260TIP3 H183289 0.651 2.002 3.310 0.9347 0.5538 -2.3441 7260TIP3 H283290 0.555 2.119 3.313 0.1877 -0.0228 1.0044 7261TIP3 OH283291 11.571 0.459 0.795 -0.6122 0.8471 0.4965 7261TIP3 H183292 11.626 0.449 0.872 -0.1006 -0.0526 0.0382 7261TIP3 H283293 11.617 0.410 0.727 -1.8188 0.3395 0.0259 7262TIP3 OH283294 8.643 9.866 9.606 0.0711 -0.9039 -0.4445 7262TIP3 H183295 8.716 9.804 9.604 0.3994 -0.6709 1.5413 7262TIP3 H283296 8.566 9.811 9.616 0.3610 -1.0536 1.3056 7263TIP3 OH283297 8.642 4.958 8.811 -0.3623 0.8220 0.1713 7263TIP3 H183298 8.653 4.921 8.724 -1.1085 0.4156 0.2440 7263TIP3 H283299 8.728 4.947 8.853 0.1454 1.4507 -0.6633 7264TIP3 OH283300 0.225 7.309 10.726 -0.3730 -0.1504 0.0663 7264TIP3 H183301 0.319 7.326 10.731 -0.5829 0.8943 0.6759 7264TIP3 H283302 0.214 7.225 10.770 0.5418 -1.4087 -1.9547 7265TIP3 OH283303 4.962 0.116 3.245 -0.0852 0.5432 -0.0640 7265TIP3 H183304 4.963 0.211 3.246 -0.9478 0.5621 0.6191 7265TIP3 H283305 5.030 0.091 3.183 -1.4530 1.6481 -2.1231 7266TIP3 OH283306 6.976 9.678 2.511 0.2638 -0.3151 -0.3876 7266TIP3 H183307 7.049 9.697 2.570 -0.0365 0.4622 -0.2454 7266TIP3 H283308 7.014 9.678 2.424 0.4133 0.2884 -0.3310 7267TIP3 OH283309 0.022 8.917 7.504 0.0145 -0.1118 0.0671 7267TIP3 H183310 0.027 8.959 7.418 0.7189 -0.7917 -0.2428 7267TIP3 H283311 12.141 8.836 7.488 2.0451 -1.3577 -0.1933 7268TIP3 OH283312 3.114 10.183 2.171 0.4630 -0.0280 0.5122 7268TIP3 H183313 3.179 10.130 2.215 -0.1492 -0.4495 0.9137 7268TIP3 H283314 3.100 10.258 2.229 0.0846 -0.2894 0.7644 7269TIP3 OH283315 3.372 11.340 0.083 0.0793 0.5349 -0.4212 7269TIP3 H183316 3.394 11.387 0.164 0.0424 0.3207 -0.2868 7269TIP3 H283317 3.451 11.347 0.029 1.1937 -1.7889 0.7661 7270TIP3 OH283318 4.830 5.502 9.298 0.2941 -0.2918 -0.2931 7270TIP3 H183319 4.793 5.501 9.386 -0.0358 -0.1621 -0.4274 7270TIP3 H283320 4.805 5.418 9.260 0.5828 -0.4191 -0.2047 7271TIP3 OH283321 3.936 1.529 3.732 0.3122 0.5818 -0.0716 7271TIP3 H183322 3.935 1.541 3.826 1.2938 0.1743 -0.0029 7271TIP3 H283323 4.028 1.520 3.709 0.0217 -0.5423 -0.9040 7272TIP3 OH283324 4.418 0.804 0.442 0.4340 0.4745 -0.0059 7272TIP3 H183325 4.499 0.784 0.394 -0.4666 -0.3534 -1.2511 7272TIP3 H283326 4.423 0.750 0.520 0.9650 0.2228 -0.2056 7273TIP3 OH283327 11.554 8.760 9.072 -0.1041 -0.2755 -0.0193 7273TIP3 H183328 11.501 8.710 9.135 0.1684 -1.0098 -0.3646 7273TIP3 H283329 11.639 8.772 9.117 -0.3291 0.3127 0.2599 7274TIP3 OH283330 3.683 10.201 1.362 0.2173 0.0007 -0.8511 7274TIP3 H183331 3.704 10.225 1.271 -0.2622 -0.4078 -1.0690 7274TIP3 H283332 3.613 10.261 1.387 2.5215 2.4031 0.3784 7275TIP3 OH283333 8.508 5.343 1.002 -0.6998 0.4795 -0.4424 7275TIP3 H183334 8.438 5.288 1.037 -0.1666 -0.8777 -1.4200 7275TIP3 H283335 8.569 5.354 1.075 -1.5264 1.0108 0.1838 7276TIP3 OH283336 1.284 7.946 3.745 -0.0568 -0.2350 -0.3900 7276TIP3 H183337 1.297 7.852 3.738 -0.6612 -0.3532 -0.0144 7276TIP3 H283338 1.214 7.956 3.809 1.4131 0.5627 1.1469 7277TIP3 OH283339 2.676 10.636 10.337 0.0039 -0.1904 -0.4998 7277TIP3 H183340 2.598 10.592 10.303 0.9309 -1.4941 -1.0076 7277TIP3 H283341 2.677 10.720 10.291 -0.3713 -0.7167 -1.5092 7278TIP3 OH283342 0.083 8.362 8.510 0.1554 -0.5129 -0.5791 7278TIP3 H183343 0.112 8.313 8.433 1.2797 -0.9691 0.1270 7278TIP3 H283344 0.037 8.438 8.473 -0.8862 -1.6398 -1.6776 7279TIP3 OH283345 11.771 6.779 11.014 -0.2065 0.4885 -0.1501 7279TIP3 H183346 11.744 6.770 10.922 -0.4610 3.2575 -0.4150 7279TIP3 H283347 11.818 6.862 11.017 2.6677 -1.0489 1.6525 7280TIP3 OH283348 2.177 0.297 3.792 -0.2329 -0.2655 0.3227 7280TIP3 H183349 2.234 0.281 3.716 0.0802 -0.6713 0.6399 7280TIP3 H283350 2.092 0.261 3.766 -0.4452 0.6255 -0.2749 7281TIP3 OH283351 2.540 10.936 1.412 -0.2998 0.0063 0.4192 7281TIP3 H183352 2.556 10.885 1.491 0.5906 0.5517 0.6040 7281TIP3 H283353 2.627 10.959 1.380 -0.6790 1.5549 0.4390 7282TIP3 OH283354 2.580 0.980 3.392 0.0304 -0.0985 0.2311 7282TIP3 H183355 2.486 0.992 3.378 0.1977 -1.1265 -2.3455 7282TIP3 H283356 2.586 0.942 3.479 -1.8774 0.5146 0.6945 7283TIP3 OH283357 9.722 9.398 0.882 -0.2202 -0.2549 0.1012 7283TIP3 H183358 9.786 9.431 0.818 -0.1889 -1.2316 -0.3963 7283TIP3 H283359 9.679 9.477 0.915 -1.6523 0.2243 -2.6157 7284TIP3 OH283360 1.862 0.755 7.322 0.4249 -0.6757 0.5111 7284TIP3 H183361 1.774 0.793 7.310 1.2146 1.0320 -0.1959 7284TIP3 H283362 1.912 0.786 7.247 1.8308 -1.0590 1.2509 7285TIP3 OH283363 1.221 11.594 9.118 0.3722 0.1073 0.4242 7285TIP3 H183364 1.209 11.552 9.204 -1.0924 -0.2584 0.0707 7285TIP3 H283365 1.290 11.543 9.076 0.5055 -0.2424 1.0473 7286TIP3 OH283366 1.957 7.472 2.723 0.4553 -0.0125 0.0377 7286TIP3 H183367 1.935 7.466 2.816 1.5089 0.0416 0.3070 7286TIP3 H283368 2.016 7.398 2.707 -0.6019 -0.6821 -0.8649 7287TIP3 OH283369 5.251 1.346 1.927 -0.4268 0.9789 -0.0318 7287TIP3 H183370 5.326 1.341 1.987 -1.7340 2.5915 1.8713 7287TIP3 H283371 5.175 1.325 1.982 -1.4142 -0.9214 -1.9815 7288TIP3 OH283372 8.483 3.390 0.367 0.0987 -0.1409 -0.1378 7288TIP3 H183373 8.395 3.355 0.380 -0.8571 1.6380 -1.2774 7288TIP3 H283374 8.481 3.476 0.410 -0.0810 1.6495 -3.3722 7289TIP3 OH283375 10.957 6.813 7.031 -0.0126 0.0088 -0.1720 7289TIP3 H183376 10.905 6.733 7.030 -0.0946 0.0529 0.5592 7289TIP3 H283377 10.966 6.836 6.938 -2.4794 0.7635 -0.2798 7290TIP3 OH283378 4.258 11.415 1.374 -0.3685 -0.4037 0.6470 7290TIP3 H183379 4.354 11.415 1.365 -0.5731 -0.4234 -2.3812 7290TIP3 H283380 4.238 11.499 1.416 0.8663 0.4807 -0.4662 7291TIP3 OH283381 10.067 11.834 0.427 -0.1898 0.1802 0.0307 7291TIP3 H183382 10.019 11.916 0.434 -0.1998 0.1760 0.0095 7291TIP3 H283383 10.159 11.860 0.428 -0.0609 0.6230 -4.1593 7292TIP3 OH283384 1.286 3.111 10.657 0.0323 -0.3324 -0.0849 7292TIP3 H183385 1.231 3.180 10.621 1.5639 1.2152 0.3591 7292TIP3 H283386 1.322 3.066 10.581 0.1162 0.3048 -0.4301 7293TIP3 OH283387 7.299 10.870 3.166 -0.0857 -0.0140 -0.3678 7293TIP3 H183388 7.224 10.827 3.208 1.7065 -1.8575 1.2091 7293TIP3 H283389 7.303 10.831 3.078 0.4885 -1.9468 0.4502 7294TIP3 OH283390 2.472 0.367 8.395 0.0006 0.2746 -0.2097 7294TIP3 H183391 2.401 0.303 8.391 -0.4612 0.7684 -0.0036 7294TIP3 H283392 2.452 0.420 8.472 0.0250 1.0692 -0.7385 7295TIP3 OH283393 1.189 0.198 2.046 -1.2629 0.6653 0.5130 7295TIP3 H183394 1.145 0.279 2.072 -2.3452 -0.1121 1.1988 7295TIP3 H283395 1.193 0.146 2.126 -0.0711 0.2615 0.2003 7296TIP3 OH283396 8.795 3.284 10.202 -0.7129 0.4177 -0.4586 7296TIP3 H183397 8.829 3.224 10.136 1.2200 0.9903 -0.0563 7296TIP3 H283398 8.845 3.263 10.281 1.3260 3.6079 -0.7271 7297TIP3 OH283399 9.227 4.079 2.838 -0.2977 0.1283 -0.0492 7297TIP3 H183400 9.168 4.020 2.885 -1.3840 1.0210 -0.2581 7297TIP3 H283401 9.313 4.062 2.876 -0.8449 -0.4882 0.9604 7298TIP3 OH283402 0.600 4.584 2.625 0.6522 -0.2285 0.6162 7298TIP3 H183403 0.506 4.601 2.631 0.0112 -2.2463 -1.9047 7298TIP3 H283404 0.620 4.591 2.532 2.4112 -2.4702 0.7275 7299TIP3 OH283405 0.773 2.257 9.162 -0.2643 0.4083 -0.7761 7299TIP3 H183406 0.758 2.177 9.213 -1.2081 -0.6034 -2.5306 7299TIP3 H283407 0.699 2.313 9.183 0.4649 0.9232 0.5613 7300TIP3 OH283408 1.133 1.089 10.199 0.2239 -0.1421 -0.2054 7300TIP3 H183409 1.204 1.026 10.196 0.7003 0.3800 -3.1022 7300TIP3 H283410 1.053 1.036 10.201 0.6375 -0.8515 -1.4068 7301TIP3 OH283411 4.811 8.837 0.244 -0.1161 -0.9125 -0.2120 7301TIP3 H183412 4.781 8.748 0.224 -0.8895 -1.0570 1.4245 7301TIP3 H283413 4.901 8.840 0.211 -0.4069 -1.9757 -1.1513 7302TIP3 OH283414 10.433 1.819 7.684 0.2350 -0.0036 -0.2988 7302TIP3 H183415 10.483 1.771 7.619 -0.5854 0.9811 -1.7104 7302TIP3 H283416 10.484 1.898 7.701 1.4230 -1.1145 1.7816 7303TIP3 OH283417 5.714 5.784 10.043 0.4698 -0.0090 0.0049 7303TIP3 H183418 5.770 5.771 10.120 2.1070 2.5553 -0.6214 7303TIP3 H283419 5.694 5.695 10.013 0.8726 -1.0551 2.5940 7304TIP3 OH283420 11.038 0.801 3.323 -0.0051 -0.0272 -0.8597 7304TIP3 H183421 11.013 0.727 3.267 -0.5836 0.4508 -1.2405 7304TIP3 H283422 10.979 0.795 3.399 -0.7629 0.6335 -1.3795 7305TIP3 OH283423 0.483 3.982 0.925 0.9626 0.1342 0.5640 7305TIP3 H183424 0.540 3.962 0.850 -0.8329 -0.6326 -0.6799 7305TIP3 H283425 0.499 3.912 0.987 -1.0110 -2.1112 -1.2589 7306TIP3 OH283426 3.157 6.450 1.779 -0.3377 -0.4688 0.1288 7306TIP3 H183427 3.064 6.470 1.775 -0.2674 -0.3280 -1.3478 7306TIP3 H283428 3.168 6.376 1.719 0.3299 -1.2266 1.1549 7307TIP3 OH283429 1.740 0.786 3.064 0.1461 -0.4889 -0.3340 7307TIP3 H183430 1.655 0.813 3.028 0.7789 1.3718 -0.5388 7307TIP3 H283431 1.735 0.808 3.157 0.7291 0.5578 -0.5346 7308TIP3 OH283432 11.873 5.042 10.139 0.5621 -0.6778 0.0883 7308TIP3 H183433 11.948 4.987 10.162 0.5198 0.1120 2.3222 7308TIP3 H283434 11.803 5.013 10.197 -0.5716 -0.6605 -1.2053 7309TIP3 OH283435 9.382 9.871 9.459 0.8864 0.4301 -0.0927 7309TIP3 H183436 9.362 9.947 9.513 -0.4858 2.3694 -3.0473 7309TIP3 H283437 9.471 9.846 9.483 0.4835 1.3540 2.6913 7310TIP3 OH283438 6.377 10.930 3.306 0.2247 0.1948 -0.1297 7310TIP3 H183439 6.413 10.978 3.380 -1.1922 1.9661 -0.4993 7310TIP3 H283440 6.352 10.999 3.243 0.3723 -1.1900 -1.7688 7311TIP3 OH283441 11.221 9.482 10.242 0.1200 0.2711 0.6343 7311TIP3 H183442 11.252 9.443 10.161 -1.3672 0.3049 0.0163 7311TIP3 H283443 11.235 9.576 10.230 1.7745 0.1516 1.2828 7312TIP3 OH283444 11.760 5.279 7.667 -0.1994 0.0909 -0.0213 7312TIP3 H183445 11.695 5.338 7.628 -0.1123 0.0284 -0.2632 7312TIP3 H283446 11.717 5.193 7.666 -0.2082 0.0943 0.0478 7313TIP3 OH283447 10.077 4.739 2.176 0.2656 0.4466 0.4291 7313TIP3 H183448 9.986 4.728 2.149 0.1250 1.1966 0.5635 7313TIP3 H283449 10.125 4.671 2.129 -0.4091 -0.1470 0.5990 7314TIP3 OH283450 4.071 5.228 10.904 0.0839 -0.0717 -0.0094 7314TIP3 H183451 4.072 5.254 10.812 -0.0058 2.8994 0.7169 7314TIP3 H283452 4.148 5.271 10.942 -0.7496 0.1050 1.5734 7315TIP3 OH283453 1.156 11.240 10.180 0.3529 0.0065 -0.4235 7315TIP3 H183454 1.072 11.284 10.172 0.4967 0.0509 -1.8457 7315TIP3 H283455 1.203 11.291 10.246 -0.0066 1.1553 -1.0251 7316TIP3 OH283456 8.576 2.481 10.756 0.1900 0.4193 0.4261 7316TIP3 H183457 8.666 2.489 10.789 0.9282 0.4814 -1.4867 7316TIP3 H283458 8.528 2.442 10.828 1.5192 1.3026 1.8722 7317TIP3 OH283459 9.629 8.869 10.209 -0.4179 0.2820 0.2781 7317TIP3 H183460 9.591 8.820 10.282 0.6646 0.9141 1.2954 7317TIP3 H283461 9.704 8.915 10.247 -0.1970 1.1178 -1.0987 7318TIP3 OH283462 6.085 9.166 1.842 -0.2623 0.2422 0.2391 7318TIP3 H183463 6.164 9.220 1.834 -0.6634 0.6085 -2.3999 7318TIP3 H283464 6.020 9.213 1.789 -1.3247 -1.5935 -0.1517 7319TIP3 OH283465 8.582 4.683 10.765 0.5886 0.7944 -0.9139 7319TIP3 H183466 8.656 4.635 10.728 1.9802 1.2671 1.1083 7319TIP3 H283467 8.616 4.721 10.846 -1.8567 1.1049 0.0474 7320TIP3 OH283468 1.409 6.653 10.222 -0.3453 -0.4755 0.3943 7320TIP3 H183469 1.369 6.732 10.186 0.1592 -0.3681 0.0592 7320TIP3 H283470 1.458 6.616 10.149 0.5857 -0.3300 0.9349 7321TIP3 OH283471 0.889 10.108 10.859 0.3750 0.1125 0.2607 7321TIP3 H183472 0.961 10.090 10.920 0.2905 0.1825 0.3817 7321TIP3 H283473 0.886 10.031 10.803 -0.2242 -0.4343 1.0131 7322TIP3 OH283474 2.925 1.017 8.683 -0.2525 0.0476 -0.0463 7322TIP3 H183475 2.884 0.944 8.730 0.7605 0.0124 0.8051 7322TIP3 H283476 2.852 1.075 8.662 -0.9188 -0.6469 0.2798 7323TIP3 OH283477 3.408 11.153 4.096 0.6793 0.3697 0.1571 7323TIP3 H183478 3.480 11.091 4.082 0.1065 -0.7260 1.8705 7323TIP3 H283479 3.329 11.101 4.087 0.1692 0.9783 1.0432 7324TIP3 OH283480 4.583 10.038 10.488 -0.2404 0.0639 0.1350 7324TIP3 H183481 4.590 9.988 10.569 -0.0628 0.1669 0.1837 7324TIP3 H283482 4.651 10.105 10.495 2.8054 -2.5011 -1.9557 7325TIP3 OH283483 3.980 8.083 9.371 0.2751 0.1447 -0.1481 7325TIP3 H183484 3.937 8.108 9.453 2.8775 -0.6588 1.6255 7325TIP3 H283485 3.918 8.027 9.327 -0.5270 -0.9941 2.2655 7326TIP3 OH283486 3.606 10.607 7.286 0.2152 -0.4693 -0.2183 7326TIP3 H183487 3.560 10.550 7.348 0.6530 0.4510 0.9958 7326TIP3 H283488 3.536 10.655 7.242 -0.0874 1.2973 1.9811 7327TIP3 OH283489 10.707 3.099 7.753 -0.3857 0.6056 -0.7260 7327TIP3 H183490 10.683 3.008 7.733 1.2750 -0.5914 2.1010 7327TIP3 H283491 10.624 3.145 7.759 -1.6626 -1.7247 1.7749 7328TIP3 OH283492 10.606 8.952 2.558 0.4832 -0.1441 -0.1750 7328TIP3 H183493 10.537 8.962 2.623 1.4595 -0.7787 1.0030 7328TIP3 H283494 10.675 9.012 2.588 1.2743 -1.0493 -0.1535 7329TIP3 OH283495 4.146 9.312 8.524 1.3006 -0.0684 0.0536 7329TIP3 H183496 4.144 9.346 8.614 0.7435 -1.1219 0.4523 7329TIP3 H283497 4.202 9.373 8.477 0.0543 1.5998 0.6509 7330TIP3 OH283498 10.158 0.961 0.082 0.1013 0.8324 0.2011 7330TIP3 H183499 10.133 1.023 0.150 -3.2683 0.1471 -0.2380 7330TIP3 H283500 10.183 1.015 0.007 -2.7438 1.7771 -0.1725 7331TIP3 OH283501 7.165 5.157 3.340 0.0442 0.1398 0.3317 7331TIP3 H183502 7.175 5.188 3.430 -2.0980 2.6197 -0.1708 7331TIP3 H283503 7.103 5.085 3.347 -3.6869 3.0843 0.6004 7332TIP3 OH283504 1.693 2.182 10.373 -0.2771 -0.0184 0.5638 7332TIP3 H183505 1.619 2.187 10.312 -0.3477 -0.2594 0.6309 7332TIP3 H283506 1.768 2.212 10.321 -0.5969 1.2451 0.7947 7333TIP3 OH283507 4.612 3.948 9.361 -0.0456 0.0552 0.0746 7333TIP3 H183508 4.628 3.859 9.330 0.6380 0.3189 -0.3425 7333TIP3 H283509 4.680 3.964 9.426 -1.9033 -0.7699 2.3942 7334TIP3 OH283510 2.529 7.127 9.564 0.1704 0.4576 0.2222 7334TIP3 H183511 2.537 7.098 9.655 0.3967 -0.9220 -0.2181 7334TIP3 H283512 2.443 7.096 9.536 0.6277 -0.2484 -0.4170 7335TIP3 OH283513 11.538 8.876 10.778 0.9306 0.0275 -0.5002 7335TIP3 H183514 11.621 8.832 10.792 1.9552 0.3566 -4.4268 7335TIP3 H283515 11.560 8.969 10.772 0.4159 0.0861 -1.9832 7336TIP3 OH283516 3.392 2.014 8.515 -0.7344 -0.2824 -0.0257 7336TIP3 H183517 3.427 1.933 8.551 0.5856 -0.0876 -0.7898 7336TIP3 H283518 3.340 2.052 8.586 0.0100 -0.9701 0.9098 7337TIP3 OH283519 5.491 2.195 2.883 0.0724 0.3676 0.2291 7337TIP3 H183520 5.506 2.260 2.815 0.4535 -0.1333 -0.1741 7337TIP3 H283521 5.495 2.244 2.965 0.6554 0.8031 -0.0553 7338TIP3 OH283522 11.596 4.795 1.464 0.4758 0.3448 -0.4057 7338TIP3 H183523 11.617 4.811 1.555 0.4965 -1.4532 -0.0483 7338TIP3 H283524 11.508 4.755 1.466 0.7798 -0.4057 -1.0730 7339TIP3 OH283525 10.583 4.760 9.858 0.3240 -0.1561 0.5065 7339TIP3 H183526 10.563 4.666 9.856 -0.3734 -0.0241 -2.3192 7339TIP3 H283527 10.497 4.803 9.858 0.6379 0.5155 1.5399 7340TIP3 OH283528 7.717 2.993 0.227 -0.5362 -0.5582 -0.0952 7340TIP3 H183529 7.689 3.016 0.316 2.3742 -1.2346 1.0803 7340TIP3 H283530 7.789 2.932 0.239 1.2139 0.7687 -2.8634 7341TIP3 OH283531 6.556 4.863 8.336 0.1620 -0.0629 -0.0465 7341TIP3 H183532 6.549 4.853 8.241 1.5354 -0.8644 -0.0909 7341TIP3 H283533 6.500 4.794 8.372 -0.0080 -0.0446 -0.2742 7342TIP3 OH283534 8.299 3.294 8.531 0.1843 -0.2520 0.5702 7342TIP3 H183535 8.211 3.290 8.568 0.6152 1.1714 1.8269 7342TIP3 H283536 8.355 3.254 8.597 0.8655 1.6372 1.1867 7343TIP3 OH283537 11.672 3.311 1.569 0.2772 0.1433 0.1466 7343TIP3 H183538 11.689 3.384 1.629 -0.1228 -0.7985 1.4500 7343TIP3 H283539 11.755 3.263 1.565 1.1570 1.7251 -2.2856 7344TIP3 OH283540 4.526 9.324 8.150 0.3406 0.3989 -0.2190 7344TIP3 H183541 4.491 9.358 8.068 -0.7345 2.6590 1.0925 7344TIP3 H283542 4.473 9.364 8.219 1.2231 -1.3686 1.6276 7345TIP3 OH283543 7.438 2.473 2.621 0.2506 0.6360 -0.2798 7345TIP3 H183544 7.382 2.533 2.671 0.2431 1.4461 -1.2438 7345TIP3 H283545 7.415 2.489 2.530 0.6422 -0.4596 -0.5831 7346TIP3 OH283546 0.589 5.202 1.912 0.0214 0.1743 0.3538 7346TIP3 H183547 0.514 5.174 1.965 0.0188 -0.6293 -0.0493 7346TIP3 H283548 0.559 5.281 1.867 -1.1492 -0.9668 -0.9683 7347TIP3 OH283549 8.761 2.260 3.788 0.2575 -0.6145 0.7609 7347TIP3 H183550 8.835 2.216 3.747 0.9883 0.3079 1.0545 7347TIP3 H283551 8.723 2.313 3.718 -1.1662 -2.3209 0.1695 7348TIP3 OH283552 1.603 1.120 2.403 -0.4005 0.4037 0.0527 7348TIP3 H183553 1.582 1.032 2.369 1.0240 -0.4585 1.2656 7348TIP3 H283554 1.685 1.143 2.360 0.0415 0.4387 0.8871 7349TIP3 OH283555 5.121 0.419 9.134 -0.4944 -0.1422 -0.1406 7349TIP3 H183556 5.036 0.410 9.092 -1.7713 1.8724 1.7475 7349TIP3 H283557 5.178 0.456 9.066 -1.8186 0.8036 -0.7789 7350TIP3 OH283558 10.136 1.470 8.277 -0.0140 0.5892 -0.1661 7350TIP3 H183559 10.102 1.384 8.255 0.3988 0.1221 0.9418 7350TIP3 H283560 10.101 1.487 8.365 2.6406 0.0325 1.1027 7351TIP3 OH283561 1.620 2.938 1.647 -0.0473 -0.0481 0.1587 7351TIP3 H183562 1.650 3.005 1.586 -0.1113 0.8480 1.0944 7351TIP3 H283563 1.629 2.978 1.734 -1.1097 -0.8535 0.6655 7352TIP3 OH283564 1.842 0.728 10.315 -0.1307 -0.0046 0.8294 7352TIP3 H183565 1.922 0.744 10.365 -0.1770 -1.2575 1.3316 7352TIP3 H283566 1.775 0.778 10.362 0.4257 1.5027 0.0921 7353TIP3 OH283567 0.792 3.247 0.158 -0.0571 -0.3467 -0.7016 7353TIP3 H183568 0.807 3.245 0.252 -1.7962 -1.0127 -0.4187 7353TIP3 H283569 0.726 3.315 0.145 -0.1761 -0.5829 -1.3966 7354TIP3 OH283570 8.351 1.763 8.460 -0.7319 0.2682 0.1682 7354TIP3 H183571 8.315 1.847 8.489 -0.6561 0.7075 -0.9656 7354TIP3 H283572 8.378 1.778 8.370 -2.4472 -1.4811 -0.7130 7355TIP3 OH283573 9.074 2.023 1.406 -0.1081 0.2183 0.0520 7355TIP3 H183574 9.113 1.990 1.487 0.2148 0.8781 0.1709 7355TIP3 H283575 9.148 2.038 1.347 -0.0311 2.3955 0.6127 7356TIP3 OH283576 2.877 7.271 1.556 -0.2406 0.4496 -0.3990 7356TIP3 H183577 2.892 7.178 1.573 1.5035 0.7240 -0.2423 7356TIP3 H283578 2.893 7.282 1.463 -2.9036 0.1925 -0.9511 7357TIP3 OH283579 8.289 7.162 0.224 -0.7890 0.7683 -0.8874 7357TIP3 H183580 8.360 7.226 0.227 -0.1654 0.1861 3.4254 7357TIP3 H283581 8.209 7.215 0.232 -0.3241 1.2043 1.8272 7358TIP3 OH283582 3.718 4.882 0.144 -0.2881 0.1896 -0.2842 7358TIP3 H183583 3.728 4.917 0.055 0.2643 0.4888 -0.1089 7358TIP3 H283584 3.692 4.958 0.196 0.2423 0.1964 -0.0276 7359TIP3 OH283585 9.342 11.301 9.679 0.0301 0.0393 0.4632 7359TIP3 H183586 9.328 11.391 9.650 0.0800 0.2019 0.9409 7359TIP3 H283587 9.358 11.308 9.773 0.2733 -0.4449 0.4604 7360TIP3 OH283588 9.685 9.361 9.672 0.0304 -0.0842 -0.0187 7360TIP3 H183589 9.751 9.326 9.612 -1.5682 -3.5122 -0.0141 7360TIP3 H283590 9.733 9.379 9.753 1.8639 2.8831 -1.5810 7361TIP3 OH283591 10.388 4.664 10.944 -0.2381 0.0635 0.4242 7361TIP3 H183592 10.363 4.617 10.864 -1.0633 2.4383 -0.8003 7361TIP3 H283593 10.306 4.676 10.991 -0.0551 0.3450 0.6732 7362TIP3 OH283594 6.504 0.411 9.444 -0.1368 0.2349 0.1727 7362TIP3 H183595 6.503 0.487 9.386 -0.0321 0.2908 0.2442 7362TIP3 H283596 6.506 0.448 9.532 0.8938 0.1437 0.1936 7363TIP3 OH283597 12.142 7.014 2.285 0.1986 -0.2452 0.9660 7363TIP3 H183598 12.074 6.969 2.236 0.5921 2.3351 -2.2678 7363TIP3 H283599 12.095 7.062 2.353 -1.2226 1.0049 -0.8179 7364TIP3 OH283600 6.869 10.933 3.133 -0.5759 -0.2788 0.0935 7364TIP3 H183601 6.928 10.859 3.145 0.9350 0.7639 -0.6530 7364TIP3 H283602 6.842 10.927 3.041 -1.2241 -0.4352 0.2871 7365TIP3 OH283603 12.050 0.527 9.058 -0.3650 -0.2273 -0.3366 7365TIP3 H183604 12.005 0.504 8.976 -2.6194 -0.7577 0.9906 7365TIP3 H283605 11.981 0.556 9.117 1.1098 -0.5090 1.6407 7366TIP3 OH283606 7.241 6.063 1.601 -0.5514 0.1908 0.6437 7366TIP3 H183607 7.183 6.053 1.525 -2.0553 2.4568 1.4033 7366TIP3 H283608 7.216 5.991 1.660 0.9162 -1.8473 -1.0682 7367TIP3 OH283609 6.259 9.208 1.202 -0.6975 0.1091 0.0785 7367TIP3 H183610 6.335 9.162 1.237 -0.7648 -0.1233 -0.0796 7367TIP3 H283611 6.184 9.154 1.228 -0.8373 0.5040 0.5153 7368TIP3 OH283612 8.284 3.101 0.467 0.5216 -0.0087 0.2720 7368TIP3 H183613 8.251 3.095 0.557 -0.0511 1.1282 0.1511 7368TIP3 H283614 8.225 3.162 0.424 0.1103 -1.3803 -1.2132 7369TIP3 OH283615 3.781 2.823 9.090 0.1303 0.0843 0.1034 7369TIP3 H183616 3.870 2.798 9.065 0.0414 1.5355 -1.9011 7369TIP3 H283617 3.789 2.914 9.118 -0.8600 0.6496 -1.3190 7370TIP3 OH283618 11.857 7.550 1.697 -0.2101 -0.5386 0.0961 7370TIP3 H183619 11.765 7.525 1.702 -1.1780 2.6196 0.3815 7370TIP3 H283620 11.859 7.625 1.638 1.7582 1.0039 1.9400 7371TIP3 OH283621 8.044 4.613 3.056 -0.0983 0.0225 -0.1153 7371TIP3 H183622 8.120 4.576 3.011 1.0978 0.7829 1.1668 7371TIP3 H283623 8.054 4.708 3.046 0.7240 0.2795 2.3814 7372TIP3 OH283624 9.603 7.023 10.196 -0.0736 -0.0962 0.2298 7372TIP3 H183625 9.585 7.089 10.129 1.1513 -1.4998 -1.6024 7372TIP3 H283626 9.694 7.039 10.221 -0.0484 -0.5502 0.4311 7373TIP3 OH283627 8.678 0.809 3.165 0.4545 0.2378 0.0387 7373TIP3 H183628 8.714 0.772 3.246 -0.3088 -0.7744 -0.0637 7373TIP3 H283629 8.656 0.899 3.187 1.0654 0.2331 0.7065 7374TIP3 OH283630 9.488 10.543 7.847 -0.2111 0.6087 0.1737 7374TIP3 H183631 9.557 10.562 7.784 -0.2525 -2.8358 -1.0923 7374TIP3 H283632 9.533 10.500 7.920 -0.9151 -2.0697 -0.8580 7375TIP3 OH283633 1.881 3.512 1.663 -0.4700 0.5966 0.3592 7375TIP3 H183634 1.840 3.433 1.699 -0.5603 -0.4750 -1.9126 7375TIP3 H283635 1.870 3.578 1.731 1.3276 -1.7852 3.2599 7376TIP3 OH283636 4.432 6.439 2.248 -0.7597 0.3513 0.5953 7376TIP3 H183637 4.504 6.390 2.288 0.3574 0.2878 -1.3752 7376TIP3 H283638 4.385 6.374 2.196 -1.3507 0.6963 0.6960 7377TIP3 OH283639 3.935 6.331 2.193 0.0340 0.0218 -0.0789 7377TIP3 H183640 3.917 6.420 2.224 -1.4482 0.2779 -1.5550 7377TIP3 H283641 3.985 6.343 2.112 -1.6891 -0.3766 -1.2543 7378TIP3 OH283642 11.015 11.697 2.488 -0.0170 -0.4219 -0.2414 7378TIP3 H183643 10.954 11.767 2.510 -0.0864 -0.6479 0.3000 7378TIP3 H283644 10.970 11.617 2.512 1.1063 -0.5261 1.7791 7379TIP3 OH283645 7.148 9.782 9.877 -0.2747 -0.1221 -0.3859 7379TIP3 H183646 7.066 9.825 9.902 -0.0424 0.2282 -0.2028 7379TIP3 H283647 7.135 9.690 9.899 -1.5922 -0.5852 -2.8065 7380TIP3 OH283648 10.254 8.011 7.177 0.4933 -0.2217 0.3017 7380TIP3 H183649 10.212 8.095 7.194 -0.0452 -0.6195 0.9810 7380TIP3 H283650 10.282 7.980 7.264 1.2223 -0.4692 -0.0114 7381TIP3 OH283651 0.438 1.328 7.436 0.5349 0.0392 -1.4124 7381TIP3 H183652 0.479 1.370 7.360 1.1778 -1.3500 -1.8834 7381TIP3 H283653 0.468 1.237 7.431 0.7479 -0.0451 0.6223 7382TIP3 OH283654 7.847 11.738 10.153 -0.0393 -0.1018 -0.0335 7382TIP3 H183655 7.852 11.788 10.235 -2.2683 0.8312 -0.3954 7382TIP3 H283656 7.903 11.785 10.092 -0.5091 0.7774 0.2085 7383TIP3 OH283657 3.640 0.197 2.318 -0.0723 0.6481 0.0091 7383TIP3 H183658 3.618 0.110 2.284 -1.3536 1.2704 -0.8791 7383TIP3 H283659 3.596 0.201 2.402 0.2842 0.3152 0.2149 7384TIP3 OH283660 2.613 0.587 9.456 -0.2488 -0.3195 0.1009 7384TIP3 H183661 2.593 0.501 9.421 0.2629 -0.0013 -1.0293 7384TIP3 H283662 2.532 0.637 9.445 -0.6947 -0.7743 1.1981 7385TIP3 OH283663 0.946 4.523 2.741 0.8451 0.3364 -0.0769 7385TIP3 H183664 1.019 4.579 2.768 1.5082 -0.6780 0.2806 7385TIP3 H283665 0.924 4.554 2.653 0.6754 1.6629 0.4009 7386TIP3 OH283666 5.367 3.087 9.499 0.0139 -0.2022 0.1926 7386TIP3 H183667 5.448 3.047 9.530 -0.0511 -2.1127 -1.8168 7386TIP3 H283668 5.390 3.178 9.480 1.4901 -0.5235 0.3412 7387TIP3 OH283669 2.946 9.065 0.879 -0.5817 -0.1013 -0.1307 7387TIP3 H183670 3.024 9.041 0.928 0.8940 -0.9311 -2.7180 7387TIP3 H283671 2.907 8.982 0.853 -1.9505 0.3172 0.4794 7388TIP3 OH283672 9.024 5.008 1.696 0.0781 0.1509 -0.4005 7388TIP3 H183673 9.097 4.957 1.660 0.8527 0.4633 0.6828 7388TIP3 H283674 9.023 5.089 1.644 2.0600 1.2034 1.0465 7389TIP3 OH283675 4.339 1.999 9.571 0.2778 0.4251 -0.4096 7389TIP3 H183676 4.291 2.055 9.631 1.2564 -0.1074 0.9064 7389TIP3 H283677 4.341 2.048 9.489 -2.5207 0.4390 -0.5597 7390TIP3 OH283678 3.485 5.176 0.833 0.6226 0.1409 -0.8706 7390TIP3 H183679 3.407 5.230 0.823 -1.8051 -2.1542 3.3825 7390TIP3 H283680 3.462 5.093 0.792 1.6331 0.0249 -1.2346 7391TIP3 OH283681 2.676 12.059 2.044 0.1326 0.6881 0.1463 7391TIP3 H183682 2.760 12.101 2.064 0.2425 0.1354 0.8881 7391TIP3 H283683 2.614 12.098 2.106 0.4642 -0.9874 1.6230 7392TIP3 OH283684 7.962 10.830 8.891 0.5151 -0.1099 0.2742 7392TIP3 H183685 7.872 10.803 8.875 1.0834 -2.8175 1.1781 7392TIP3 H283686 7.999 10.844 8.804 -0.7818 1.2402 -0.0999 7393TIP3 OH283687 1.331 11.232 9.964 -0.2593 -0.6821 -0.0779 7393TIP3 H183688 1.288 11.212 10.047 0.0710 0.4756 0.3774 7393TIP3 H283689 1.285 11.308 9.930 0.6064 -0.1991 -0.2005 7394TIP3 OH283690 5.619 8.987 2.474 0.9455 0.0617 0.1285 7394TIP3 H183691 5.562 8.951 2.406 1.0151 1.0995 -0.4956 7394TIP3 H283692 5.682 9.041 2.427 0.1408 1.9551 1.1047 7395TIP3 OH283693 12.006 4.331 8.071 0.0557 0.7130 0.2795 7395TIP3 H183694 11.947 4.288 8.008 0.0949 0.6080 0.3146 7395TIP3 H283695 12.004 4.275 8.148 -0.0999 0.9154 0.4223 7396TIP3 OH283696 3.542 3.089 0.311 0.0052 -0.0678 -0.5175 7396TIP3 H183697 3.502 3.023 0.255 -1.4887 0.5049 -0.1884 7396TIP3 H283698 3.559 3.044 0.394 -1.0252 -0.0673 -0.2869 7397TIP3 OH283699 2.404 2.654 8.470 0.0490 0.1581 0.4924 7397TIP3 H183700 2.345 2.723 8.442 -0.4548 -0.6587 -0.5342 7397TIP3 H283701 2.407 2.662 8.565 -0.7587 0.9700 0.4600 7398TIP3 OH283702 5.754 9.073 2.237 -0.1918 0.2612 -0.4735 7398TIP3 H183703 5.779 8.981 2.239 0.7690 0.4651 2.6858 7398TIP3 H283704 5.806 9.111 2.166 0.6408 -1.3189 -0.7472 7399TIP3 OH283705 7.374 0.058 7.446 -0.7468 0.0367 -0.0348 7399TIP3 H183706 7.285 0.048 7.481 -1.4270 -0.4707 -1.8142 7399TIP3 H283707 7.426 12.162 7.494 -1.5322 -0.2643 0.4297 7400TIP3 OH283708 9.565 4.261 1.866 -1.1103 0.4015 -0.1173 7400TIP3 H183709 9.577 4.214 1.783 -2.1413 -0.5730 0.2643 7400TIP3 H283710 9.651 4.258 1.908 -1.1263 -1.0843 -0.1451 7401TIP3 OH283711 3.029 8.004 8.449 0.1270 0.2243 -0.5165 7401TIP3 H183712 3.002 8.052 8.370 -1.4778 -0.0762 -0.1861 7401TIP3 H283713 2.966 7.933 8.456 -0.5921 0.9973 1.7459 7402TIP3 OH283714 6.793 7.030 9.800 0.2565 -0.3365 -0.3194 7402TIP3 H183715 6.810 6.978 9.722 1.6078 0.6130 -0.6909 7402TIP3 H283716 6.795 6.967 9.872 -0.7388 -1.1806 -0.9989 7403TIP3 OH283717 11.377 12.056 2.780 0.0680 0.1724 0.6592 7403TIP3 H183718 11.367 11.979 2.724 -1.3002 0.4140 0.5355 7403TIP3 H283719 11.396 12.021 2.867 2.7989 -0.1994 0.0141 7404TIP3 OH283720 8.409 2.545 0.052 -0.1458 -0.4097 -0.2757 7404TIP3 H183721 8.404 2.631 0.009 -0.6986 -0.5482 -0.5002 7404TIP3 H283722 8.499 2.540 0.085 0.2840 -0.2795 -1.3842 7405TIP3 OH283723 6.294 6.294 3.355 -0.3245 -0.1885 0.4111 7405TIP3 H183724 6.295 6.358 3.284 0.7084 -0.2953 0.3132 7405TIP3 H283725 6.346 6.221 3.322 -0.6766 -0.6650 0.8976 7406TIP3 OH283726 7.965 4.738 0.736 0.4752 0.2807 -0.2294 7406TIP3 H183727 8.007 4.821 0.713 1.1204 0.7518 2.3226 7406TIP3 H283728 7.872 4.759 0.742 0.5398 0.6252 -0.4240 7407TIP3 OH283729 11.342 1.309 8.768 0.7069 0.1986 0.2039 7407TIP3 H183730 11.288 1.267 8.834 0.8181 0.5243 0.5068 7407TIP3 H283731 11.427 1.266 8.776 1.8128 2.5098 2.6747 7408TIP3 OH283732 0.014 10.229 0.365 -0.0257 0.6714 0.0065 7408TIP3 H183733 0.091 10.173 0.353 0.5635 1.8610 -2.2195 7408TIP3 H283734 12.109 10.176 0.334 -0.2394 -0.5344 2.2982 7409TIP3 OH283735 8.213 5.021 9.826 -0.0869 0.8439 -0.8289 7409TIP3 H183736 8.265 4.973 9.890 -2.0556 -0.6093 -0.2368 7409TIP3 H283737 8.259 5.009 9.743 0.3439 -0.6694 -0.3931 7410TIP3 OH283738 6.606 4.824 1.027 0.3129 0.4866 -0.5914 7410TIP3 H183739 6.622 4.919 1.028 1.2713 0.3444 -0.9529 7410TIP3 H283740 6.559 4.808 0.946 -0.4938 0.7370 -0.1848 7411TIP3 OH283741 11.348 12.128 10.154 0.1616 0.0093 1.3354 7411TIP3 H183742 11.363 0.054 10.156 -0.7458 0.3002 -1.3188 7411TIP3 H283743 11.252 12.119 10.155 0.2328 -0.9903 2.6821 7412TIP3 OH283744 0.397 11.855 2.560 -0.2953 -0.4339 -0.2158 7412TIP3 H183745 0.426 11.824 2.474 -2.8541 0.2796 -1.4513 7412TIP3 H283746 0.464 11.916 2.588 0.5183 -0.5472 -1.8065 7413TIP3 OH283747 3.508 4.483 1.060 0.1387 0.0041 0.3946 7413TIP3 H183748 3.523 4.405 1.112 1.0951 0.9508 1.5903 7413TIP3 H283749 3.424 4.517 1.090 -0.2675 -0.5233 -0.1115 7414TIP3 OH283750 5.291 7.815 9.856 -0.3909 0.2336 -0.1943 7414TIP3 H183751 5.251 7.857 9.932 -1.1690 0.3169 -0.6343 7414TIP3 H283752 5.240 7.847 9.781 1.6918 1.8543 -1.0169 7415TIP3 OH283753 8.592 8.793 0.714 -0.6595 0.1072 0.3146 7415TIP3 H183754 8.681 8.825 0.728 -0.3259 -0.6518 -0.0186 7415TIP3 H283755 8.546 8.816 0.795 0.1805 -0.6219 1.0350 7416TIP3 OH283756 11.878 7.704 2.830 0.1653 0.0153 0.4842 7416TIP3 H183757 11.786 7.715 2.851 0.0859 0.4903 -0.0762 7416TIP3 H283758 11.925 7.727 2.910 -0.2265 -1.1889 1.0847 7417TIP3 OH283759 11.676 8.433 10.671 0.3121 0.3779 0.0514 7417TIP3 H183760 11.711 8.414 10.584 -1.8027 -2.0625 -0.3717 7417TIP3 H283761 11.586 8.459 10.656 -0.7860 -2.1821 1.5148 7418TIP3 OH283762 9.177 9.552 8.672 0.0820 0.1492 0.2387 7418TIP3 H183763 9.096 9.507 8.697 -0.1704 0.7926 0.6007 7418TIP3 H283764 9.148 9.638 8.643 0.7739 1.0099 1.9932 7419TIP3 OH283765 2.189 10.200 0.123 -0.0767 0.7325 -0.3349 7419TIP3 H183766 2.148 10.260 0.186 -0.0565 0.9714 -0.5474 7419TIP3 H283767 2.267 10.168 0.168 -1.1643 -0.7548 0.5995 7420TIP3 OH283768 2.050 1.233 0.812 0.1788 0.1848 -0.3788 7420TIP3 H183769 1.975 1.183 0.780 1.1776 -1.1061 -0.8096 7420TIP3 H283770 2.029 1.254 0.902 -0.4264 -0.7332 -0.2991 7421TIP3 OH283771 6.938 11.742 0.669 -0.0120 -0.2949 -0.1881 7421TIP3 H183772 7.030 11.718 0.680 0.0216 -0.2023 -0.2671 7421TIP3 H283773 6.911 11.696 0.590 -0.8301 -2.6677 1.3385 7422TIP3 OH283774 11.153 10.103 9.924 -0.1766 0.2041 -0.2523 7422TIP3 H183775 11.219 10.035 9.914 -0.9628 -0.5724 -0.2421 7422TIP3 H283776 11.131 10.102 10.018 -0.6059 0.0692 -0.3519 7423TIP3 OH283777 7.507 7.209 9.797 -0.0339 1.1639 0.0073 7423TIP3 H183778 7.428 7.217 9.744 1.1080 0.8803 -1.8121 7423TIP3 H283779 7.569 7.270 9.759 0.3226 2.2074 2.1043 7424TIP3 OH283780 1.587 0.113 7.605 0.3178 -0.1480 0.5475 7424TIP3 H183781 1.634 0.195 7.614 0.0946 0.1018 -0.3868 7424TIP3 H283782 1.519 0.116 7.673 -0.8097 1.2536 -0.5761 7425TIP3 OH283783 0.551 10.989 7.514 1.0567 -0.0344 0.6494 7425TIP3 H183784 0.583 11.051 7.449 -1.6529 2.0916 1.1418 7425TIP3 H283785 0.613 10.995 7.586 1.7686 0.7956 -0.0204 7426TIP3 OH283786 2.081 2.741 0.152 0.0825 -0.0992 -0.2914 7426TIP3 H183787 2.086 2.767 0.244 -0.9555 -1.5743 0.2188 7426TIP3 H283788 2.155 2.681 0.140 1.3046 1.4558 -0.9478 7427TIP3 OH283789 1.428 0.479 3.672 -0.2002 -0.2060 -0.2478 7427TIP3 H183790 1.336 0.454 3.668 -0.2312 0.0053 -1.0329 7427TIP3 H283791 1.427 0.573 3.692 -0.1395 -0.2788 0.1151 7428TIP3 OH283792 6.646 4.026 2.511 0.1380 0.0680 0.1816 7428TIP3 H183793 6.730 3.983 2.526 0.1183 0.2054 0.7306 7428TIP3 H283794 6.666 4.119 2.512 0.0091 0.0970 0.1208 7429TIP3 OH283795 6.983 8.233 2.236 0.0527 -0.0697 -0.1533 7429TIP3 H183796 6.889 8.225 2.217 0.2713 -0.2804 -1.2375 7429TIP3 H283797 6.997 8.181 2.315 -0.8251 0.3515 0.2905 7430TIP3 OH283798 9.560 9.905 6.772 -0.2312 0.0319 -0.2415 7430TIP3 H183799 9.629 9.971 6.763 1.3293 -1.6098 -1.0021 7430TIP3 H283800 9.484 9.954 6.804 0.8186 2.1885 -0.8396 7431TIP3 OH283801 0.261 11.932 9.326 0.8338 0.0800 0.4765 7431TIP3 H183802 0.195 11.888 9.379 0.2151 0.6601 0.2019 7431TIP3 H283803 0.319 11.862 9.297 -0.0543 -0.5413 0.1530 7432TIP3 OH283804 6.526 5.027 10.827 -0.5929 0.8637 0.3264 7432TIP3 H183805 6.432 5.044 10.825 -0.4485 1.6436 -1.6129 7432TIP3 H283806 6.566 5.114 10.826 0.1630 0.5347 0.8929 7433TIP3 OH283807 3.221 1.921 8.299 0.1069 -0.2294 -0.3369 7433TIP3 H183808 3.286 1.923 8.369 2.0678 -0.7914 -2.0458 7433TIP3 H283809 3.158 1.855 8.327 0.4847 0.0181 1.1909 7434TIP3 OH283810 10.529 8.823 7.501 0.1173 0.0316 -0.0134 7434TIP3 H183811 10.518 8.823 7.596 -1.6494 -0.7813 -0.1832 7434TIP3 H283812 10.452 8.778 7.468 0.6049 0.4733 -1.8585 7435TIP3 OH283813 2.319 4.772 9.041 -0.3840 0.0520 -0.1806 7435TIP3 H183814 2.290 4.824 9.116 1.2982 -0.2711 0.7547 7435TIP3 H283815 2.274 4.688 9.051 -1.2885 0.5011 -0.3753 7436TIP3 OH283816 4.374 5.926 2.658 -0.0100 0.2584 -0.1525 7436TIP3 H183817 4.363 5.832 2.674 0.0477 0.2643 -0.0754 7436TIP3 H283818 4.388 5.933 2.564 0.3854 0.1527 -0.1029 7437TIP3 OH283819 10.212 5.029 10.962 0.0669 -0.2142 0.2141 7437TIP3 H183820 10.261 5.000 10.885 1.4908 1.4658 0.4326 7437TIP3 H283821 10.278 5.036 11.031 -0.7461 0.7067 0.9243 7438TIP3 OH283822 8.311 7.179 1.001 0.1889 0.2919 1.1926 7438TIP3 H183823 8.238 7.235 0.974 0.1220 -1.0915 -1.9117 7438TIP3 H283824 8.379 7.240 1.029 -0.8975 1.7767 0.7087 7439TIP3 OH283825 1.919 7.170 3.482 0.1409 -0.3089 -0.7175 7439TIP3 H183826 1.948 7.150 3.393 -0.1682 0.9193 -1.1097 7439TIP3 H283827 1.834 7.211 3.471 0.5714 0.8492 0.0456 7440TIP3 OH283828 11.034 4.029 10.256 0.7986 0.0086 0.2886 7440TIP3 H183829 10.946 4.009 10.287 -0.3051 0.3677 -2.3462 7440TIP3 H283830 11.033 4.123 10.240 0.9311 -0.2800 -1.6797 7441TIP3 OH283831 2.141 6.516 9.918 0.6654 0.0465 -0.0113 7441TIP3 H183832 2.120 6.437 9.869 1.8654 0.3483 -1.0591 7441TIP3 H283833 2.191 6.570 9.857 -3.0163 3.2404 -0.6039 7442TIP3 OH283834 10.845 1.822 1.046 -0.1206 -0.4785 -0.6763 7442TIP3 H183835 10.854 1.739 0.999 -0.1575 0.3761 -2.2908 7442TIP3 H283836 10.761 1.857 1.016 0.3654 0.5961 -0.8295 7443TIP3 OH283837 7.716 2.418 8.907 0.7344 -0.6250 -0.2404 7443TIP3 H183838 7.647 2.408 8.973 -0.1943 0.4230 -1.0277 7443TIP3 H283839 7.775 2.484 8.943 0.2881 -0.1348 -0.4066 7444TIP3 OH283840 3.974 9.915 3.162 -0.0471 0.6677 -0.0056 7444TIP3 H183841 3.997 9.997 3.207 2.2018 0.7972 -1.2116 7444TIP3 H283842 4.044 9.854 3.187 -1.6914 -0.9294 0.8691 7445TIP3 OH283843 11.305 4.070 2.968 -0.3848 -0.1189 -0.9113 7445TIP3 H183844 11.368 4.040 3.033 0.2350 0.8289 -1.0540 7445TIP3 H283845 11.302 3.999 2.903 -1.7906 -1.5430 0.6290 7446TIP3 OH283846 6.939 2.400 3.021 0.3648 0.8066 -0.6054 7446TIP3 H183847 6.934 2.346 3.099 1.6196 1.8976 0.2602 7446TIP3 H283848 6.865 2.371 2.967 0.8060 -1.5450 -0.0627 7447TIP3 OH283849 6.750 6.393 10.999 -0.3691 0.2249 0.3511 7447TIP3 H183850 6.711 6.409 0.017 -0.4499 -0.9996 0.5585 7447TIP3 H283851 6.840 6.368 11.017 -0.4743 -0.3505 0.1130 7448TIP3 OH283852 4.051 7.133 8.724 0.0521 0.2385 0.1882 7448TIP3 H183853 3.957 7.142 8.741 -0.5670 -3.0739 -0.7818 7448TIP3 H283854 4.087 7.105 8.809 0.1724 1.3588 0.5205 7449TIP3 OH283855 11.938 5.129 1.258 0.3390 -0.2513 0.4589 7449TIP3 H183856 12.001 5.201 1.266 -0.8142 0.8029 0.3829 7449TIP3 H283857 11.889 5.131 1.340 0.3858 -1.0569 0.5148 7450TIP3 OH283858 4.342 5.669 0.594 -0.4079 -0.1774 -0.1613 7450TIP3 H183859 4.406 5.664 0.665 -0.6153 1.6335 0.2230 7450TIP3 H283860 4.393 5.671 0.514 -0.1841 -2.7535 -0.1506 7451TIP3 OH283861 9.126 1.826 3.352 -0.1802 -0.1241 -0.0093 7451TIP3 H183862 9.075 1.877 3.416 -0.5843 2.5465 -2.2992 7451TIP3 H283863 9.210 1.812 3.395 -0.6266 1.0983 1.3650 7452TIP3 OH283864 0.100 1.039 1.481 0.0112 0.2653 0.2654 7452TIP3 H183865 0.132 1.129 1.485 0.1075 0.2555 -0.2411 7452TIP3 H283866 0.018 1.040 1.531 -0.8097 0.9899 -1.0383 7453TIP3 OH283867 8.688 11.364 9.224 0.0763 0.9096 -0.1405 7453TIP3 H183868 8.739 11.406 9.294 -1.5578 1.2985 0.8629 7453TIP3 H283869 8.686 11.271 9.247 1.2440 0.7040 -0.7956 7454TIP3 OH283870 5.352 9.073 11.025 -0.0567 0.1039 0.0139 7454TIP3 H183871 5.295 9.023 10.967 -1.2946 -0.0828 1.3207 7454TIP3 H283872 5.402 9.130 10.967 -0.2965 -0.9884 -1.3212 7455TIP3 OH283873 3.111 8.754 9.660 0.1722 0.4184 0.5232 7455TIP3 H183874 3.055 8.815 9.612 -0.0452 0.4990 0.8761 7455TIP3 H283875 3.050 8.694 9.703 0.3082 0.9968 1.5618 7456TIP3 OH283876 2.051 0.190 7.996 0.0066 0.1502 0.1495 7456TIP3 H183877 2.049 0.241 8.077 -1.9847 -0.7646 0.7361 7456TIP3 H283878 1.960 0.190 7.966 0.8335 1.2041 -2.6070 7457TIP3 OH283879 9.402 5.511 1.619 -0.4151 0.2146 -0.6481 7457TIP3 H183880 9.342 5.455 1.668 -1.5684 -2.0479 -4.2572 7457TIP3 H283881 9.353 5.593 1.607 -1.0380 -0.0553 -0.0089 7458TIP3 OH283882 1.579 10.060 9.395 -0.3875 0.1598 0.0713 7458TIP3 H183883 1.509 9.995 9.396 -0.7295 0.5146 1.1282 7458TIP3 H283884 1.539 10.139 9.358 -0.2186 0.0249 -0.4006 7459TIP3 OH283885 0.104 11.774 0.430 0.7527 -0.2937 0.1147 7459TIP3 H183886 0.076 11.685 0.453 -1.1195 -0.0440 -0.9837 7459TIP3 H283887 0.128 11.814 0.514 1.3363 -1.7280 0.6598 7460TIP3 OH283888 12.038 1.143 7.326 0.2455 0.1481 0.6856 7460TIP3 H183889 12.051 1.049 7.338 0.4621 0.3432 2.1387 7460TIP3 H283890 11.985 1.170 7.401 0.6124 1.2857 0.5553 7461TIP3 OH283891 5.449 9.112 2.667 0.1902 0.4052 0.0682 7461TIP3 H183892 5.384 9.058 2.713 -0.1221 0.5631 -0.1818 7461TIP3 H283893 5.509 9.049 2.627 -1.0726 0.1743 -1.5515 7462TIP3 OH283894 11.934 10.919 7.986 0.4271 0.0266 0.5518 7462TIP3 H183895 11.985 10.999 7.992 0.1214 0.1390 1.9745 7462TIP3 H283896 11.994 10.850 8.014 1.8068 -0.8596 -3.7832 7463TIP3 OH283897 0.207 0.562 9.737 0.0354 -0.1416 0.4253 7463TIP3 H183898 0.120 0.601 9.746 -0.6964 -1.3413 -1.0356 7463TIP3 H283899 0.212 0.498 9.807 -0.0155 0.3290 0.8653 7464TIP3 OH283900 2.114 2.767 8.453 0.4235 0.3293 -0.3851 7464TIP3 H183901 2.069 2.776 8.537 -0.0106 -0.3024 -0.5470 7464TIP3 H283902 2.178 2.839 8.452 0.5888 0.1978 0.5774 7465TIP3 OH283903 3.421 9.484 8.800 -0.4081 -0.9944 0.2759 7465TIP3 H183904 3.441 9.438 8.881 1.4370 -0.3338 0.2364 7465TIP3 H283905 3.437 9.420 8.731 -1.3932 -1.3685 0.3677 7466TIP3 OH283906 11.605 9.854 2.276 -0.0082 0.3085 -0.1926 7466TIP3 H183907 11.569 9.803 2.204 -0.7566 0.3770 0.1273 7466TIP3 H283908 11.648 9.790 2.333 -1.6201 -0.0894 0.6148 7467TIP3 OH283909 11.834 11.784 9.534 0.1558 -0.0687 0.2423 7467TIP3 H183910 11.867 11.873 9.517 -0.2011 -0.0551 -0.4341 7467TIP3 H283911 11.843 11.773 9.628 -0.6243 1.0346 0.4764 7468TIP3 OH283912 2.433 10.301 9.558 0.3269 -0.2161 0.3128 7468TIP3 H183913 2.403 10.250 9.483 0.0509 -0.4102 0.5550 7468TIP3 H283914 2.411 10.391 9.536 -0.7712 -0.3923 0.6438 7469TIP3 OH283915 3.183 11.756 10.958 -0.4878 -0.7900 -0.3142 7469TIP3 H183916 3.125 11.761 10.881 0.0088 -0.6413 -0.6840 7469TIP3 H283917 3.267 11.791 10.927 -0.0808 -1.3748 0.1105 7470TIP3 OH283918 0.521 0.465 2.590 0.3334 -0.5624 0.0248 7470TIP3 H183919 0.453 0.415 2.545 -0.6663 1.7839 -1.2253 7470TIP3 H283920 0.478 0.547 2.615 2.2341 0.2472 0.8416 7471TIP3 OH283921 0.181 6.128 8.410 0.0848 -1.0234 0.0109 7471TIP3 H183922 0.147 6.100 8.325 0.1860 -1.9320 0.2560 7471TIP3 H283923 0.199 6.046 8.457 -1.1793 -0.5449 1.3982 7472TIP3 OH283924 6.669 11.859 9.044 -0.6933 -0.7335 0.1520 7472TIP3 H183925 6.751 11.812 9.026 -0.1047 -0.1143 1.1062 7472TIP3 H283926 6.677 11.886 9.136 -2.7202 -2.1197 0.8222 7473TIP3 OH283927 1.158 6.366 3.101 -0.4919 0.4432 -0.4647 7473TIP3 H183928 1.211 6.287 3.101 -1.1123 0.0041 1.0686 7473TIP3 H283929 1.215 6.435 3.134 -0.4980 0.2374 -0.0236 7474TIP3 OH283930 2.269 8.007 0.124 -0.1963 -0.0973 -0.2465 7474TIP3 H183931 2.341 7.946 0.110 -2.0623 -3.4902 3.2095 7474TIP3 H283932 2.291 8.054 0.204 -0.6253 0.9238 -0.6938 7475TIP3 OH283933 10.358 2.889 7.811 0.0272 0.3353 -0.5901 7475TIP3 H183934 10.390 2.898 7.721 2.3691 1.0991 0.2588 7475TIP3 H283935 10.263 2.900 7.804 0.1789 0.5635 -2.9343 7476TIP3 OH283936 1.000 8.662 3.475 0.0221 -0.1384 0.8119 7476TIP3 H183937 0.929 8.615 3.431 0.9421 -0.4845 -0.3638 7476TIP3 H283938 1.040 8.596 3.532 0.1868 -0.2911 0.5215 7477TIP3 OH283939 1.526 4.503 9.521 0.0069 -0.3937 -0.2270 7477TIP3 H183940 1.541 4.596 9.537 -0.2144 -0.3025 -0.5469 7477TIP3 H283941 1.613 4.465 9.514 0.1949 -0.6705 2.4447 7478TIP3 OH283942 1.859 8.497 3.306 -0.0738 0.0507 0.1085 7478TIP3 H183943 1.785 8.550 3.276 0.9426 0.9735 -0.8843 7478TIP3 H283944 1.888 8.541 3.386 -0.3271 -0.0508 0.2565 7479TIP3 OH283945 4.228 2.636 2.467 -0.0822 -0.1735 0.6292 7479TIP3 H183946 4.287 2.707 2.491 -1.3268 1.2863 -0.4060 7479TIP3 H283947 4.141 2.677 2.466 -0.7598 -1.5554 -0.6500 7480TIP3 OH283948 8.824 4.250 8.643 -0.2093 0.0222 -1.0098 7480TIP3 H183949 8.766 4.282 8.713 0.6426 -1.5529 0.5053 7480TIP3 H283950 8.787 4.166 8.617 1.8089 -1.4931 0.6783 7481TIP3 OH283951 2.281 7.052 9.209 0.2837 -0.0257 0.4509 7481TIP3 H183952 2.218 6.996 9.253 -0.1850 0.4726 0.4233 7481TIP3 H283953 2.295 7.010 9.124 -0.6148 0.2730 0.1405 7482TIP3 OH283954 10.714 5.037 3.412 -0.0716 -0.1348 0.4925 7482TIP3 H183955 10.752 4.955 3.380 -0.3459 -0.2018 0.3418 7482TIP3 H283956 10.626 5.014 3.442 0.0435 0.0022 0.9470 7483TIP3 OH283957 9.406 11.561 0.333 0.6259 -0.9814 -0.6125 7483TIP3 H183958 9.458 11.481 0.335 1.2885 -0.5947 -1.6792 7483TIP3 H283959 9.466 11.629 0.304 0.0025 -0.1391 0.0228 7484TIP3 OH283960 9.604 9.611 1.140 -0.2586 0.0788 -0.1783 7484TIP3 H183961 9.554 9.546 1.090 -0.8201 -0.4625 1.0614 7484TIP3 H283962 9.637 9.563 1.216 1.9289 0.4894 -0.8009 7485TIP3 OH283963 7.711 10.668 3.724 0.5871 -0.0692 -0.6200 7485TIP3 H183964 7.744 10.631 3.806 1.2535 0.6711 -0.5471 7485TIP3 H283965 7.630 10.713 3.749 0.6123 -0.1285 -0.4302 7486TIP3 OH283966 11.228 2.278 0.099 0.0017 -0.2331 0.0315 7486TIP3 H183967 11.164 2.347 0.086 1.4863 1.0094 -1.0312 7486TIP3 H283968 11.272 2.301 0.181 0.2839 -0.1020 -0.1577 7487TIP3 OH283969 1.569 10.065 2.781 0.1911 0.4409 -0.1966 7487TIP3 H183970 1.580 10.083 2.687 -0.4798 -2.8446 -1.0407 7487TIP3 H283971 1.654 10.030 2.808 0.2731 1.0519 0.3549 7488TIP3 OH283972 7.772 8.660 0.359 0.1997 0.3759 0.0354 7488TIP3 H183973 7.700 8.662 0.422 0.7126 0.7181 0.6347 7488TIP3 H283974 7.794 8.752 0.344 0.1857 0.2905 -0.5246 7489TIP3 OH283975 11.428 8.976 0.692 0.0472 -0.2849 -0.1229 7489TIP3 H183976 11.346 9.024 0.686 0.0839 -0.1672 0.2942 7489TIP3 H283977 11.493 9.042 0.717 0.1960 -0.4533 -0.0646 7490TIP3 OH283978 8.201 0.733 3.228 0.0807 0.3114 -0.1154 7490TIP3 H183979 8.129 0.671 3.218 0.8564 -0.6438 0.1596 7490TIP3 H283980 8.181 0.780 3.309 -0.9712 1.0660 -0.7881 7491TIP3 OH283981 7.050 2.097 8.716 -0.6272 0.1294 0.2484 7491TIP3 H183982 7.141 2.101 8.686 -0.2148 1.0202 1.5497 7491TIP3 H283983 7.053 2.040 8.793 -0.9264 1.2021 1.0729 7492TIP3 OH283984 6.555 7.253 1.136 -0.2169 -0.3971 -0.1167 7492TIP3 H183985 6.572 7.284 1.225 -1.0761 0.3918 -0.2097 7492TIP3 H283986 6.467 7.286 1.116 -0.9652 -2.4364 -0.4344 7493TIP3 OH283987 1.334 6.149 3.070 0.0009 0.0388 0.4708 7493TIP3 H183988 1.336 6.053 3.060 2.6409 -0.1180 1.6919 7493TIP3 H283989 1.412 6.179 3.022 -0.4823 1.5349 0.5957 7494TIP3 OH283990 1.008 9.777 0.497 -0.0835 -0.1216 -0.2024 7494TIP3 H183991 1.098 9.781 0.465 0.4009 0.6716 1.2033 7494TIP3 H283992 1.015 9.789 0.591 -1.8159 1.9949 -0.2695 7495TIP3 OH283993 5.031 9.484 1.757 0.3129 0.1379 -0.0403 7495TIP3 H183994 4.951 9.515 1.799 -0.4593 -1.3325 -0.3492 7495TIP3 H283995 5.095 9.554 1.772 -0.8658 1.1021 0.6818 7496TIP3 OH283996 9.500 4.190 1.475 0.1160 -0.2206 0.0880 7496TIP3 H183997 9.575 4.250 1.474 -1.2991 1.5875 -0.6276 7496TIP3 H283998 9.451 4.210 1.395 -1.6615 -0.6905 1.0136 7497TIP3 OH283999 2.267 5.003 2.342 0.0133 0.8409 -0.8792 7497TIP3 H184000 2.233 5.049 2.266 3.2218 0.3602 -2.7844 7497TIP3 H284001 2.345 5.052 2.367 -1.1529 1.2646 2.5478 7498TIP3 OH284002 1.151 4.438 1.105 -0.2683 -0.2551 0.1954 7498TIP3 H184003 1.080 4.374 1.116 -0.6205 -0.2055 -1.6028 7498TIP3 H284004 1.158 4.451 1.011 0.3852 1.7323 0.4764 7499TIP3 OH284005 3.412 8.741 8.740 0.7261 -0.3262 0.1044 7499TIP3 H184006 3.462 8.683 8.797 1.2161 0.3556 0.3747 7499TIP3 H284007 3.328 8.753 8.786 1.7970 1.7358 1.6851 7500TIP3 OH284008 11.923 10.041 9.831 -0.1374 -0.6273 0.2427 7500TIP3 H184009 11.896 9.986 9.904 -0.1074 -2.0619 -0.7846 7500TIP3 H284010 12.017 10.024 9.822 -0.5018 -2.0793 -1.3782 7501TIP3 OH284011 0.964 12.078 2.668 0.4285 0.0657 0.6734 7501TIP3 H184012 0.979 0.000 2.696 0.2727 -0.0514 1.1441 7501TIP3 H284013 0.899 12.044 2.730 -1.7414 0.5342 -1.1850 7502TIP3 OH284014 6.545 0.449 1.119 0.0732 0.1710 -0.0896 7502TIP3 H184015 6.543 0.517 1.187 -0.2895 -0.6053 0.6943 7502TIP3 H284016 6.628 0.464 1.073 0.0802 1.0374 0.1818 7503TIP3 OH284017 7.075 9.869 2.874 0.3591 -0.1758 0.3121 7503TIP3 H184018 7.134 9.851 2.801 -1.3256 0.1109 -1.1695 7503TIP3 H284019 7.132 9.906 2.942 1.8995 -0.0216 -1.0113 7504TIP3 OH284020 1.043 0.106 9.396 0.6569 0.0251 -0.3647 7504TIP3 H184021 1.106 0.174 9.421 1.8123 0.2098 -3.3129 7504TIP3 H284022 1.089 0.024 9.412 0.4039 0.0333 0.4311 7505TIP3 OH284023 0.148 4.718 0.246 0.5923 -0.1562 0.5392 7505TIP3 H184024 0.077 4.714 0.310 0.6419 1.3842 0.7421 7505TIP3 H284025 0.134 4.801 0.200 0.9577 -0.9077 -0.9973 7506TIP3 OH284026 1.235 5.544 8.629 0.2475 -0.4971 0.2818 7506TIP3 H184027 1.208 5.517 8.717 -2.3834 0.4110 -0.1487 7506TIP3 H284028 1.239 5.463 8.579 -1.1084 -0.7546 0.5637 7507TIP3 OH284029 9.792 1.812 1.341 -0.5899 0.2087 0.2297 7507TIP3 H184030 9.836 1.836 1.259 1.9269 0.1705 1.4702 7507TIP3 H284031 9.819 1.880 1.403 0.8071 -1.8384 1.9949 7508TIP3 OH284032 9.278 12.001 8.263 0.0679 -0.2650 0.5227 7508TIP3 H184033 9.256 12.008 8.170 3.0800 -2.8353 -0.5529 7508TIP3 H284034 9.326 12.081 8.282 1.0595 -0.5150 -0.7409 7509TIP3 OH284035 2.463 7.973 3.388 -0.1047 0.5054 0.0106 7509TIP3 H184036 2.419 7.995 3.470 -1.2294 1.8475 -0.9122 7509TIP3 H284037 2.514 8.051 3.367 -1.3165 0.9405 -1.4973 7510TIP3 OH284038 8.151 8.324 10.440 0.0856 0.6425 -0.2459 7510TIP3 H184039 8.203 8.404 10.453 1.9531 -0.4612 -0.5694 7510TIP3 H284040 8.177 8.293 10.353 -1.4414 0.2360 -0.5866 7511TIP3 OH284041 5.871 2.930 2.100 0.5857 -0.0558 0.0084 7511TIP3 H184042 5.805 2.943 2.031 -0.3200 -1.8182 0.4842 7511TIP3 H284043 5.834 2.974 2.176 1.1102 1.0178 -0.3412 7512TIP3 OH284044 11.310 4.692 1.418 0.0020 0.0351 -0.3219 7512TIP3 H184045 11.234 4.747 1.402 0.2983 0.8339 0.8579 7512TIP3 H284046 11.273 4.606 1.439 -0.6822 0.7487 1.5996 7513TIP3 OH284047 6.639 10.764 8.622 -0.2315 0.3750 0.2652 7513TIP3 H184048 6.584 10.818 8.680 0.1021 0.2402 0.7063 7513TIP3 H284049 6.687 10.706 8.681 0.8744 0.9355 -0.0667 7514TIP3 OH284050 4.128 11.265 10.363 -0.4764 -1.2111 0.0565 7514TIP3 H184051 4.180 11.343 10.346 -1.3972 -0.2189 1.5315 7514TIP3 H284052 4.185 11.192 10.341 1.4399 -0.1682 1.3138 7515TIP3 OH284053 5.661 3.805 9.286 0.2262 -0.3188 0.4385 7515TIP3 H184054 5.683 3.767 9.372 1.8773 0.5288 0.4365 7515TIP3 H284055 5.744 3.839 9.254 -0.6806 0.7878 -0.8094 7516TIP3 OH284056 10.388 7.358 8.567 -0.4959 0.1038 0.3835 7516TIP3 H184057 10.465 7.384 8.618 -0.4082 0.0710 0.2701 7516TIP3 H284058 10.390 7.416 8.490 -0.4240 -0.0881 0.2396 7517TIP3 OH284059 3.140 3.539 3.187 0.3793 -0.0417 0.0537 7517TIP3 H184060 3.138 3.463 3.129 0.0522 -2.0775 2.5602 7517TIP3 H284061 3.233 3.549 3.210 0.3744 0.0775 0.0223 7518TIP3 OH284062 4.218 5.744 2.433 -0.0636 0.4415 0.1126 7518TIP3 H184063 4.227 5.760 2.339 -1.0900 0.2988 -0.0170 7518TIP3 H284064 4.196 5.651 2.440 0.7471 0.2739 0.5500 7519TIP3 OH284065 8.645 8.907 9.317 -0.7121 0.1897 0.2945 7519TIP3 H184066 8.737 8.936 9.323 -0.8490 0.9170 -0.7327 7519TIP3 H284067 8.620 8.888 9.407 0.4789 -0.1205 0.5866 7520TIP3 OH284068 7.949 11.484 1.910 0.1249 -0.4765 0.4206 7520TIP3 H184069 7.984 11.453 1.827 -1.8023 0.3772 -0.8018 7520TIP3 H284070 7.856 11.500 1.892 -0.8141 -2.0090 3.2566 7521TIP3 OH284071 8.049 6.634 7.968 0.1262 -0.0906 0.7234 7521TIP3 H184072 8.092 6.560 8.011 -1.0232 -0.5134 1.2090 7521TIP3 H284073 7.957 6.607 7.961 -0.5410 1.6694 1.8419 7522TIP3 OH284074 1.930 11.254 0.068 -0.1937 0.1585 -0.5874 7522TIP3 H184075 2.006 11.274 0.014 0.3754 -0.1198 0.0856 7522TIP3 H284076 1.967 11.242 0.156 -0.9526 -0.4548 -0.3492 7523TIP3 OH284077 8.459 2.321 10.942 -0.6573 0.1701 0.2457 7523TIP3 H184078 8.424 2.233 10.957 -0.1766 -0.1048 -0.2325 7523TIP3 H284079 8.417 2.375 11.009 0.5773 -0.8059 1.8768 7524TIP3 OH284080 11.197 11.247 2.402 -0.1318 -0.1396 -0.0741 7524TIP3 H184081 11.232 11.159 2.410 1.3832 0.3115 -1.2967 7524TIP3 H284082 11.160 11.251 2.314 -0.1217 0.4685 -0.0563 7525TIP3 OH284083 2.324 6.822 10.888 -0.5487 -0.4843 -0.2070 7525TIP3 H184084 2.240 6.823 10.841 -1.2359 3.2094 0.7556 7525TIP3 H284085 2.305 6.865 10.971 2.4298 1.3946 -0.3490 7526TIP3 OH284086 0.772 4.175 1.430 -0.1173 -0.2365 0.1056 7526TIP3 H184087 0.849 4.224 1.398 -1.1528 0.8943 -0.7696 7526TIP3 H284088 0.777 4.182 1.525 -0.4580 2.0376 0.0179 7527TIP3 OH284089 4.062 0.054 3.628 0.4163 -0.1902 0.4928 7527TIP3 H184090 4.058 0.069 3.723 -0.5891 1.9113 0.1729 7527TIP3 H284091 3.972 0.037 3.602 0.3006 1.4864 -0.3634 7528TIP3 OH284092 4.416 1.900 0.243 -0.8615 0.0956 0.8696 7528TIP3 H184093 4.484 1.966 0.229 -1.3864 0.3573 -0.6807 7528TIP3 H284094 4.413 1.888 0.338 1.0102 0.4197 1.0127 7529TIP3 OH284095 3.572 3.606 9.705 0.7033 -0.3555 -0.8055 7529TIP3 H184096 3.494 3.641 9.748 0.8824 -1.4141 0.4359 7529TIP3 H284097 3.606 3.680 9.655 0.5199 0.9957 0.9347 7530TIP3 OH284098 9.465 2.679 10.687 -0.0091 -0.2456 -0.2835 7530TIP3 H184099 9.434 2.656 10.775 -0.6059 0.1046 -0.3986 7530TIP3 H284100 9.473 2.595 10.642 -2.0834 -0.2874 -0.6721 7531TIP3 OH284101 2.221 3.808 0.479 0.2720 -0.0643 0.2715 7531TIP3 H184102 2.311 3.838 0.491 -0.0581 1.8300 -1.3717 7531TIP3 H284103 2.228 3.713 0.468 1.9763 -0.0434 0.8548 7532TIP3 OH284104 7.994 7.833 7.517 0.2302 0.0357 -0.2005 7532TIP3 H184105 7.915 7.845 7.464 -0.0979 -0.2287 0.2187 7532TIP3 H284106 8.063 7.815 7.453 0.1884 1.3617 -0.6518 7533TIP3 OH284107 8.018 11.400 2.691 -0.2775 0.3359 -0.0643 7533TIP3 H184108 8.094 11.413 2.634 -0.2027 1.0728 0.1997 7533TIP3 H284109 7.982 11.487 2.704 -0.6437 0.1035 0.5486 7534TIP3 OH284110 11.788 8.943 8.801 0.1055 -0.2950 -0.2648 7534TIP3 H184111 11.790 8.941 8.897 1.3871 -0.7273 -0.2788 7534TIP3 H284112 11.798 9.035 8.778 2.4444 -0.4036 0.0324 7535TIP3 OH284113 5.937 9.575 1.731 0.2987 -0.2436 0.3662 7535TIP3 H184114 5.846 9.551 1.748 -0.0696 1.1727 0.5089 7535TIP3 H284115 5.978 9.574 1.817 0.5553 -1.3566 0.2443 7536TIP3 OH284116 9.663 11.594 3.107 0.3244 -0.2891 -0.1795 7536TIP3 H184117 9.666 11.689 3.114 4.3705 -0.2576 0.1637 7536TIP3 H284118 9.652 11.563 3.198 2.4631 -0.0384 0.2215 7537TIP3 OH284119 4.162 6.102 10.892 0.4009 -0.4648 -0.0941 7537TIP3 H184120 4.164 6.186 10.937 2.5560 -0.5582 0.0789 7537TIP3 H284121 4.094 6.052 10.937 -1.3927 1.3642 -0.6293 7538TIP3 OH284122 11.518 6.792 6.837 -0.5845 -0.0054 -0.4292 7538TIP3 H184123 11.464 6.742 6.775 2.4960 -1.1785 -2.3717 7538TIP3 H284124 11.503 6.884 6.813 -1.7553 -0.2733 -0.8109 7539TIP3 OH284125 10.776 1.617 1.904 -0.0847 0.7576 -0.4143 7539TIP3 H184126 10.728 1.697 1.926 0.4718 0.7602 0.8535 7539TIP3 H284127 10.822 1.639 1.823 -0.9503 1.2828 -0.7818 7540TIP3 OH284128 1.043 5.929 10.521 0.3059 -0.5902 0.1880 7540TIP3 H184129 1.036 5.834 10.523 -1.1752 -0.5701 -1.7549 7540TIP3 H284130 0.959 5.959 10.487 0.4656 1.4841 1.4533 7541TIP3 OH284131 8.339 1.201 1.371 -0.0005 -0.1066 -0.1180 7541TIP3 H184132 8.264 1.242 1.327 1.6574 1.8932 -1.2169 7541TIP3 H284133 8.359 1.124 1.317 0.0500 0.5531 -1.0557 7542TIP3 OH284134 6.137 4.728 8.657 0.4736 0.3478 0.1147 7542TIP3 H184135 6.101 4.660 8.600 0.1220 -0.1736 0.9291 7542TIP3 H284136 6.078 4.803 8.645 0.4816 0.2887 -0.3049 7543TIP3 OH284137 10.758 10.178 0.851 0.2060 0.3576 0.1107 7543TIP3 H184138 10.684 10.136 0.896 0.0745 2.2593 1.8176 7543TIP3 H284139 10.717 10.240 0.791 0.3469 1.4580 1.1036 7544TIP3 OH284140 9.746 8.050 10.092 -0.0110 -0.0383 -0.2245 7544TIP3 H184141 9.712 8.008 10.171 -0.1851 -2.4304 -1.4951 7544TIP3 H284142 9.812 8.112 10.125 -1.4718 0.5291 1.8793 7545TIP3 OH284143 2.471 0.623 3.366 0.2427 -0.5400 0.1857 7545TIP3 H184144 2.380 0.655 3.360 0.2418 -0.7346 -1.1191 7545TIP3 H284145 2.497 0.643 3.456 -0.1856 2.0411 -0.1719 7546TIP3 OH284146 0.213 0.417 3.740 0.1979 -0.2534 -0.7441 7546TIP3 H184147 0.173 0.497 3.773 -1.0198 -0.9724 -0.4087 7546TIP3 H284148 0.189 0.350 3.805 0.7448 -0.9940 -1.2886 7547TIP3 OH284149 6.264 9.893 0.639 -0.2737 -0.3144 -0.3502 7547TIP3 H184150 6.354 9.870 0.660 -0.4315 -2.0325 -1.3022 7547TIP3 H284151 6.218 9.889 0.723 -0.0599 -2.7380 -0.2635 7548TIP3 OH284152 6.951 7.733 0.077 -0.8495 -0.1463 0.1710 7548TIP3 H184153 6.884 7.689 0.128 -0.6333 1.6075 2.1037 7548TIP3 H284154 6.920 7.729 11.054 -2.7114 -0.8250 0.8094 7549TIP3 OH284155 6.218 7.660 0.936 -0.1652 0.5237 0.3138 7549TIP3 H184156 6.298 7.710 0.917 0.5558 -0.4282 0.7726 7549TIP3 H284157 6.237 7.615 1.018 -0.5790 -0.9601 -0.3869 7550TIP3 OH284158 1.231 4.325 9.505 -0.0020 0.4384 0.1300 7550TIP3 H184159 1.308 4.323 9.562 -0.1317 1.7267 0.3835 7550TIP3 H284160 1.187 4.407 9.527 -1.1896 -0.0464 -0.3580 7551TIP3 OH284161 9.421 2.134 2.969 -0.0852 -0.1062 0.7810 7551TIP3 H184162 9.387 2.179 2.891 0.1691 0.4210 0.9670 7551TIP3 H284163 9.411 2.041 2.950 -1.3235 0.0272 0.6864 7552TIP3 OH284164 1.490 9.392 2.195 -0.0260 -0.2542 -0.1772 7552TIP3 H184165 1.434 9.413 2.270 0.6957 1.0939 0.0193 7552TIP3 H284166 1.579 9.401 2.229 0.3226 -1.3621 -0.7497 7553TIP3 OH284167 2.753 6.329 2.524 0.4577 0.2852 0.0443 7553TIP3 H184168 2.818 6.369 2.583 1.2844 -1.1494 0.1666 7553TIP3 H284169 2.787 6.241 2.508 -0.8491 -0.0756 -0.9010 7554TIP3 OH284170 4.889 10.052 7.549 -0.5122 0.5008 0.3689 7554TIP3 H184171 4.973 10.029 7.510 -0.1632 1.4115 0.5631 7554TIP3 H284172 4.830 10.065 7.474 -0.3068 0.5262 0.2111 7555TIP3 OH284173 6.364 12.031 10.186 0.1480 0.1998 0.0752 7555TIP3 H184174 6.354 12.074 10.271 0.4416 1.7738 -0.6556 7555TIP3 H284175 6.282 11.983 10.174 -1.4984 2.9086 -0.3236 7556TIP3 OH284176 2.385 2.319 10.745 0.5284 0.8405 0.1928 7556TIP3 H184177 2.384 2.290 10.837 1.7129 0.0075 -0.0363 7556TIP3 H284178 2.369 2.239 10.695 0.1754 1.2401 -0.3450 7557TIP3 OH284179 11.067 10.818 8.054 -0.7015 0.4810 -0.2130 7557TIP3 H184180 11.079 10.909 8.079 0.3470 0.9607 -2.2645 7557TIP3 H284181 11.016 10.780 8.126 1.8465 1.7553 2.4626 7558TIP3 OH284182 11.123 5.552 0.851 0.3116 0.2142 -0.2607 7558TIP3 H184183 11.045 5.604 0.832 0.2527 0.1058 -0.3190 7558TIP3 H284184 11.091 5.463 0.862 0.7240 -0.4062 -3.2308 7559TIP3 OH284185 2.313 7.652 2.839 -0.2393 -0.1472 -0.2645 7559TIP3 H184186 2.244 7.627 2.899 0.3748 -3.6395 -0.8021 7559TIP3 H284187 2.332 7.743 2.860 -3.5334 0.3054 1.2692 7560TIP3 OH284188 8.106 8.491 9.297 0.6150 0.0744 0.1013 7560TIP3 H184189 8.035 8.495 9.233 0.5560 2.9831 0.1877 7560TIP3 H284190 8.089 8.412 9.348 -0.9825 -0.7546 -1.6117 7561TIP3 OH284191 5.011 2.753 3.670 -0.2765 -0.0648 0.1695 7561TIP3 H184192 4.951 2.761 3.744 -0.1025 1.1660 0.1952 7561TIP3 H284193 4.955 2.731 3.595 -0.9396 2.0292 -0.0136 7562TIP3 OH284194 3.384 3.582 2.066 0.3416 -0.3764 -0.1013 7562TIP3 H184195 3.350 3.523 1.999 -2.8961 -0.1040 1.1547 7562TIP3 H284196 3.357 3.669 2.038 1.7313 0.1359 0.0352 7563TIP3 OH284197 3.301 1.578 3.112 0.1403 0.4119 0.0213 7563TIP3 H184198 3.282 1.655 3.165 -0.1700 0.1240 0.3308 7563TIP3 H284199 3.353 1.611 3.039 -0.2716 0.9661 -0.0239 7564TIP3 OH284200 9.954 8.208 8.705 0.0424 0.2453 -0.2750 7564TIP3 H184201 9.864 8.181 8.687 -0.2262 1.1661 -0.3743 7564TIP3 H284202 9.958 8.217 8.800 0.1424 -0.1466 -0.2388 7565TIP3 OH284203 3.318 9.639 2.592 -0.0238 -0.1169 -0.1343 7565TIP3 H184204 3.293 9.681 2.675 -0.1871 -0.4402 -0.0169 7565TIP3 H284205 3.395 9.687 2.563 -0.1326 0.1784 0.0659 7566TIP3 OH284206 0.897 8.632 1.069 0.0012 0.0334 -0.0513 7566TIP3 H184207 0.819 8.634 1.124 1.3154 1.4631 1.8744 7566TIP3 H284208 0.914 8.724 1.048 1.9619 -0.0866 0.8057 7567TIP3 OH284209 11.073 3.654 0.649 -0.0867 -0.0581 -0.0662 7567TIP3 H184210 11.066 3.593 0.576 1.1576 -2.5191 1.6935 7567TIP3 H284211 11.165 3.678 0.652 -0.3413 0.9691 0.0144 7568TIP3 OH284212 1.554 6.271 2.292 0.0415 -0.2594 -0.3966 7568TIP3 H184213 1.609 6.200 2.261 -1.1536 -1.2721 -0.2961 7568TIP3 H284214 1.483 6.227 2.339 -1.2936 0.9354 -1.2088 7569TIP3 OH284215 11.203 0.760 2.428 0.4478 -0.0615 0.5838 7569TIP3 H184216 11.294 0.736 2.407 0.8125 0.7008 1.2670 7569TIP3 H284217 11.160 0.676 2.446 1.1017 -0.3999 0.5923 7570TIP3 OH284218 5.639 0.421 9.056 0.6176 0.1551 -0.1943 7570TIP3 H184219 5.618 0.416 9.150 -0.4285 -1.9607 -0.4835 7570TIP3 H284220 5.554 0.414 9.012 1.2919 -2.1123 -1.3143 7571TIP3 OH284221 7.516 5.282 1.428 0.0635 0.6120 -0.0916 7571TIP3 H184222 7.421 5.291 1.431 0.1296 1.4451 -0.4219 7571TIP3 H284223 7.530 5.193 1.394 -0.5951 0.8145 -0.9197 7572TIP3 OH284224 1.751 3.589 10.175 0.5353 -0.1037 -1.0003 7572TIP3 H184225 1.692 3.629 10.239 0.5372 0.4234 -1.3128 7572TIP3 H284226 1.695 3.530 10.125 0.8280 -1.6207 0.3944 7573TIP3 OH284227 10.970 0.388 9.761 0.1134 -0.2763 -0.1460 7573TIP3 H184228 10.963 0.373 9.667 -1.3870 0.5245 -0.1856 7573TIP3 H284229 11.027 0.465 9.769 1.4229 -1.1996 -0.3032 7574TIP3 OH284230 11.145 1.354 2.454 0.4615 -0.6770 -0.5176 7574TIP3 H184231 11.117 1.375 2.365 1.7466 3.1825 -0.1867 7574TIP3 H284232 11.237 1.329 2.446 0.4605 -0.7566 -0.2988 7575TIP3 OH284233 7.555 0.792 2.560 0.1753 -0.2238 0.3990 7575TIP3 H184234 7.528 0.852 2.629 2.4106 2.6269 -0.9988 7575TIP3 H284235 7.481 0.789 2.500 0.0459 1.3284 0.4410 7576TIP3 OH284236 4.764 0.793 10.603 -0.3289 0.1208 -0.5679 7576TIP3 H184237 4.772 0.698 10.600 -0.5419 0.1363 -1.9147 7576TIP3 H284238 4.852 0.826 10.587 0.1258 0.1837 1.6370 7577TIP3 OH284239 9.392 11.778 8.018 -0.2763 -0.1765 0.1948 7577TIP3 H184240 9.306 11.788 7.977 0.0508 -0.4770 -0.5820 7577TIP3 H284241 9.382 11.705 8.078 0.3084 -2.5682 -2.4253 7578TIP3 OH284242 5.963 5.378 1.418 0.4901 -0.1111 -0.0558 7578TIP3 H184243 6.028 5.317 1.381 0.0608 -0.6028 -0.0076 7578TIP3 H284244 5.979 5.376 1.512 0.8160 0.2507 -0.1008 7579TIP3 OH284245 3.744 11.710 8.005 0.5839 0.8838 -0.3257 7579TIP3 H184246 3.832 11.676 7.994 0.6349 0.8469 0.1764 7579TIP3 H284247 3.705 11.654 8.072 0.7462 1.9356 0.6759 7580TIP3 OH284248 1.584 9.990 1.349 0.1966 -0.6479 0.3221 7580TIP3 H184249 1.678 9.992 1.331 0.4472 2.7755 1.2672 7580TIP3 H284250 1.578 9.984 1.444 -0.6450 -2.0862 0.2159 7581TIP3 OH284251 0.359 7.150 9.153 0.2322 -0.0025 0.6099 7581TIP3 H184252 0.381 7.173 9.063 -0.7571 0.2166 0.4159 7581TIP3 H284253 0.337 7.057 9.149 -1.6261 0.4050 0.2426 7582TIP3 OH284254 3.355 2.931 8.575 0.3668 -0.0609 0.7724 7582TIP3 H184255 3.437 2.962 8.539 0.4999 -0.5701 0.6236 7582TIP3 H284256 3.346 2.841 8.542 0.6067 -0.6342 2.1638 7583TIP3 OH284257 9.165 4.551 2.239 0.5012 -0.5043 0.2819 7583TIP3 H184258 9.155 4.478 2.178 0.2672 -0.5707 0.3944 7583TIP3 H284259 9.112 4.525 2.315 -0.0522 0.0303 0.0942 7584TIP3 OH284260 8.072 1.480 10.788 0.5575 0.0633 0.5336 7584TIP3 H184261 8.078 1.497 10.882 -1.2274 0.8054 0.5422 7584TIP3 H284262 8.121 1.551 10.747 2.9954 -1.2931 0.8988 7585TIP3 OH284263 4.699 0.630 9.335 -0.5790 0.1722 0.0873 7585TIP3 H184264 4.708 0.535 9.332 -0.1103 0.1884 0.7691 7585TIP3 H284265 4.693 0.657 9.243 -0.5357 -0.4988 -0.1133 7586TIP3 OH284266 7.434 10.282 1.641 0.2654 0.2167 0.2702 7586TIP3 H184267 7.387 10.222 1.699 0.8178 -0.8983 -0.4101 7586TIP3 H284268 7.451 10.232 1.562 -0.2668 1.6382 -0.7921 7587TIP3 OH284269 3.321 3.895 9.805 -0.2963 -0.9849 -0.0859 7587TIP3 H184270 3.341 3.954 9.877 -0.2807 -0.0759 -0.8179 7587TIP3 H284271 3.226 3.903 9.793 -0.2848 -1.0499 -0.2307 7588TIP3 OH284272 9.405 2.104 0.065 -1.1685 0.5365 0.1065 7588TIP3 H184273 9.422 2.036 11.067 -1.0149 -0.6692 1.3458 7588TIP3 H284274 9.480 2.163 0.058 0.1528 -0.9649 0.8461 7589TIP3 OH284275 1.807 9.716 2.118 -0.2457 0.4989 0.2532 7589TIP3 H184276 1.894 9.750 2.139 -0.4406 1.8607 -0.9793 7589TIP3 H284277 1.771 9.779 2.055 -2.0559 -0.1248 0.6028 7590TIP3 OH284278 6.288 1.877 3.146 0.1356 0.2249 0.1120 7590TIP3 H184279 6.377 1.851 3.121 -0.7075 -0.0058 -3.0639 7590TIP3 H284280 6.240 1.795 3.153 -0.2333 0.4366 0.0666 7591TIP3 OH284281 8.141 10.344 8.480 0.5326 0.3355 -0.2536 7591TIP3 H184282 8.171 10.425 8.438 0.1129 0.7593 0.2510 7591TIP3 H284283 8.080 10.373 8.548 0.1810 -0.4195 -0.2334 7592TIP3 OH284284 1.702 0.552 2.833 -0.1393 -0.2176 -0.6520 7592TIP3 H184285 1.617 0.572 2.871 -0.1680 1.6226 -1.5501 7592TIP3 H284286 1.757 0.528 2.908 -1.7692 -2.9517 -0.2110 7593TIP3 OH284287 10.143 11.296 9.567 0.3418 -0.3990 -0.1274 7593TIP3 H184288 10.090 11.287 9.488 -1.8173 -2.5851 1.4221 7593TIP3 H284289 10.120 11.220 9.621 1.3632 1.1728 2.7933 7594TIP3 OH284290 10.019 1.958 7.784 0.0698 0.0868 0.1830 7594TIP3 H184291 9.927 1.933 7.794 0.2831 -0.1024 2.0078 7594TIP3 H284292 10.027 1.983 7.692 -1.2282 -2.2313 -0.6652 7595TIP3 OH284293 1.941 10.236 0.596 0.1549 0.2822 0.0320 7595TIP3 H184294 2.032 10.260 0.613 -0.0565 1.6474 -0.6747 7595TIP3 H284295 1.891 10.312 0.625 -0.5488 0.7004 -2.1386 7596TIP3 OH284296 6.733 4.978 8.613 0.2082 0.4443 0.4319 7596TIP3 H184297 6.728 4.936 8.527 0.2047 -1.9885 1.5257 7596TIP3 H284298 6.820 5.019 8.614 -0.4449 1.9924 -1.3020 7597TIP3 OH284299 2.113 4.381 3.269 -0.3965 -0.0680 0.0273 7597TIP3 H184300 2.185 4.322 3.244 -0.8588 -0.1975 -1.0327 7597TIP3 H284301 2.120 4.387 3.365 -0.3228 -1.8327 0.1718 7598TIP3 OH284302 10.844 12.022 9.158 0.4395 0.6913 -0.2741 7598TIP3 H184303 10.808 12.109 9.140 1.7911 0.8819 -2.4218 7598TIP3 H284304 10.889 12.032 9.242 -0.1272 1.8401 -0.0934 7599TIP3 OH284305 3.608 7.422 3.556 -0.0116 -0.5574 -0.1547 7599TIP3 H184306 3.611 7.379 3.470 -1.6245 -0.9510 -0.0561 7599TIP3 H284307 3.690 7.398 3.598 -0.7399 -3.4834 -0.1712 7600TIP3 OH284308 10.658 0.188 1.130 0.2732 0.1022 0.0640 7600TIP3 H184309 10.571 0.176 1.092 0.0742 1.1883 0.1411 7600TIP3 H284310 10.640 0.217 1.220 0.7093 0.4755 0.0314 7601TIP3 OH284311 6.525 7.695 8.304 0.2482 0.7721 0.4409 7601TIP3 H184312 6.442 7.676 8.347 0.1635 0.2739 0.0734 7601TIP3 H284313 6.513 7.664 8.214 0.2748 2.1699 -0.0683 7602TIP3 OH284314 11.684 8.059 9.832 -0.1224 -0.0512 -0.4524 7602TIP3 H184315 11.666 8.148 9.863 -0.2082 -0.5419 0.9632 7602TIP3 H284316 11.736 8.072 9.753 1.6643 1.2561 0.8651 7603TIP3 OH284317 9.725 7.154 0.957 -0.1115 0.1012 -0.1196 7603TIP3 H184318 9.807 7.114 0.986 -0.9745 -0.9682 0.8983 7603TIP3 H284319 9.753 7.224 0.898 1.4893 -1.0692 -0.8211 7604TIP3 OH284320 9.647 0.743 1.772 -0.4710 0.0186 0.4123 7604TIP3 H184321 9.558 0.774 1.788 -0.6573 -0.4524 0.3059 7604TIP3 H284322 9.678 0.795 1.698 -2.0987 -2.4624 -2.2217 7605TIP3 OH284323 0.736 9.971 8.857 0.1994 0.1110 -0.0301 7605TIP3 H184324 0.825 9.990 8.829 -0.3087 0.0177 -1.7998 7605TIP3 H284325 0.745 9.940 8.947 2.0386 -0.8098 -0.5023 7606TIP3 OH284326 9.820 4.923 2.081 0.0367 -0.4687 0.8327 7606TIP3 H184327 9.864 5.006 2.099 -0.2533 -0.0731 -0.1955 7606TIP3 H284328 9.729 4.937 2.109 0.0052 -0.4555 0.7267 7607TIP3 OH284329 7.258 7.673 8.117 -0.2237 0.5576 -0.1968 7607TIP3 H184330 7.287 7.743 8.059 2.4777 0.1489 0.5108 7607TIP3 H284331 7.240 7.717 8.201 -3.1452 1.0001 -0.9619 7608TIP3 OH284332 3.637 2.933 0.519 0.1322 -0.3759 0.7957 7608TIP3 H184333 3.706 2.994 0.546 -0.7763 1.3907 -0.6740 7608TIP3 H284334 3.665 2.848 0.554 2.5098 0.4716 1.1142 7609TIP3 OH284335 2.637 10.445 2.394 -0.0053 -0.1108 0.1711 7609TIP3 H184336 2.661 10.470 2.483 2.1558 -2.8905 0.4983 7609TIP3 H284337 2.670 10.517 2.340 1.1768 0.3448 1.4128 7610TIP3 OH284338 8.847 11.183 8.573 0.0829 0.1548 -0.3518 7610TIP3 H184339 8.859 11.117 8.642 -0.2839 -0.0325 -0.4653 7610TIP3 H284340 8.935 11.218 8.558 0.3279 -0.5050 -0.4830 7611TIP3 OH284341 2.017 1.456 9.678 -0.2475 -0.2395 0.0108 7611TIP3 H184342 1.985 1.436 9.590 -2.1319 -1.5100 0.9024 7611TIP3 H284343 2.105 1.420 9.680 0.2428 0.7285 -1.6399 7612TIP3 OH284344 4.929 0.392 7.272 -0.4099 -0.1766 -0.5516 7612TIP3 H184345 4.850 0.361 7.317 -0.1645 0.4817 0.3769 7612TIP3 H284346 4.904 0.477 7.236 -0.2042 -0.0687 -0.4455 7613TIP3 OH284347 1.784 6.611 3.692 -0.4591 -0.4445 -0.3227 7613TIP3 H184348 1.771 6.698 3.652 -1.8404 0.7487 2.4324 7613TIP3 H284349 1.698 6.569 3.684 -0.4772 -0.5668 0.4629 7614TIP3 OH284350 11.730 0.779 1.142 0.2650 -0.2666 -0.0083 7614TIP3 H184351 11.669 0.790 1.215 -1.2548 -0.7865 -1.1738 7614TIP3 H284352 11.759 0.868 1.122 -3.0576 0.5296 -1.8746 7615TIP3 OH284353 6.691 11.582 1.176 0.1725 -0.1656 -0.2914 7615TIP3 H184354 6.759 11.650 1.177 0.8535 -0.8088 -1.4164 7615TIP3 H284355 6.725 11.513 1.232 0.6230 -0.6349 -1.1246 7616TIP3 OH284356 9.434 8.753 7.399 0.0558 -0.1640 -0.2766 7616TIP3 H184357 9.454 8.659 7.394 0.9602 -0.0175 0.2634 7616TIP3 H284358 9.446 8.774 7.492 -2.0187 0.1029 -0.0300 7617TIP3 OH284359 2.399 5.617 0.639 -0.1554 -0.6262 -0.2754 7617TIP3 H184360 2.415 5.579 0.552 1.6556 -1.4995 0.3790 7617TIP3 H284361 2.306 5.602 0.655 -0.2478 -1.6055 -1.5381 7618TIP3 OH284362 5.358 1.297 11.019 0.0034 -0.0636 0.4981 7618TIP3 H184363 5.348 1.391 11.035 2.1555 0.1260 1.0398 7618TIP3 H284364 5.305 1.280 10.941 2.1368 2.2902 -1.6213 7619TIP3 OH284365 8.643 10.636 2.739 0.1705 -0.1382 0.7836 7619TIP3 H184366 8.642 10.656 2.833 -0.2955 0.7126 0.6023 7619TIP3 H284367 8.636 10.721 2.696 1.2467 -0.4498 -0.0444 7620TIP3 OH284368 6.314 9.877 7.410 0.3216 0.1470 -0.1619 7620TIP3 H184369 6.261 9.933 7.353 0.8867 1.7181 0.7798 7620TIP3 H284370 6.349 9.809 7.353 0.6792 1.5285 -1.6443 7621TIP3 OH284371 9.671 10.830 10.667 0.1287 0.0130 -0.8976 7621TIP3 H184372 9.730 10.805 10.596 1.0453 -1.1499 0.2278 7621TIP3 H284373 9.597 10.872 10.623 2.1399 2.3486 -2.3221 7622TIP3 OH284374 4.950 6.152 8.048 0.5849 -0.5162 -0.1515 7622TIP3 H184375 5.030 6.121 8.092 2.5414 1.3354 -2.1884 7622TIP3 H284376 4.929 6.234 8.092 0.0647 -0.7594 0.0579 7623TIP3 OH284377 9.585 11.429 9.431 -0.4477 0.2135 0.3631 7623TIP3 H184378 9.610 11.502 9.374 -2.4817 1.2001 0.6249 7623TIP3 H284379 9.632 11.354 9.395 2.3466 1.7317 0.5604 7624TIP3 OH284380 7.062 0.420 2.020 -0.2818 0.6532 -0.0385 7624TIP3 H184381 6.990 0.482 2.013 0.3228 1.4514 0.5616 7624TIP3 H284382 7.048 0.358 1.949 -1.5998 0.7447 0.1287 7625TIP3 OH284383 3.859 3.533 10.041 1.0697 -0.3809 0.2382 7625TIP3 H184384 3.806 3.453 10.043 0.3894 0.0383 -0.5217 7625TIP3 H284385 3.888 3.540 9.950 1.1337 0.2366 0.3021 7626TIP3 OH284386 10.966 11.377 10.222 -0.2157 0.2605 0.2430 7626TIP3 H184387 10.900 11.441 10.196 -0.0920 0.8402 1.3082 7626TIP3 H284388 11.043 11.429 10.246 0.8338 -0.4228 -1.4527 7627TIP3 OH284389 3.996 2.294 9.184 0.0348 -0.3540 -0.2060 7627TIP3 H184390 3.960 2.264 9.267 -2.7968 0.6894 -0.9334 7627TIP3 H284391 4.025 2.383 9.201 0.5023 -0.5315 -0.0716 7628TIP3 OH284392 5.617 9.521 10.753 -0.0477 -0.4513 -0.2879 7628TIP3 H184393 5.631 9.501 10.661 0.2056 -1.8341 0.0337 7628TIP3 H284394 5.664 9.453 10.800 -1.2328 -0.5130 0.8659 7629TIP3 OH284395 2.098 6.270 1.329 0.5535 0.1275 0.1368 7629TIP3 H184396 2.159 6.231 1.391 -0.4252 -1.4504 0.1379 7629TIP3 H284397 2.064 6.197 1.278 -0.9235 1.0264 -0.2420 7630TIP3 OH284398 7.080 4.147 2.956 -0.1774 0.0805 -0.6237 7630TIP3 H184399 7.044 4.222 2.909 -1.7977 -0.6785 -0.6722 7630TIP3 H284400 7.065 4.073 2.898 -0.1266 -0.5325 0.1316 7631TIP3 OH284401 7.379 3.754 2.528 0.1793 -0.5377 0.0315 7631TIP3 H184402 7.430 3.831 2.505 -1.7321 1.0680 0.8401 7631TIP3 H284403 7.349 3.720 2.443 1.5786 -0.8397 -0.3706 7632TIP3 OH284404 4.832 3.897 10.800 -0.1885 0.8153 -0.3151 7632TIP3 H184405 4.882 3.966 10.757 -1.1560 1.5250 -0.3357 7632TIP3 H284406 4.809 3.837 10.728 0.2014 0.7480 -0.3858 7633TIP3 OH284407 3.680 1.722 4.097 0.2855 0.8673 -0.3692 7633TIP3 H184408 3.613 1.747 4.160 0.4380 0.0600 0.1289 7633TIP3 H284409 3.662 1.776 4.020 0.0160 1.7651 0.3078 7634TIP3 OH284410 11.650 6.390 3.426 0.9112 0.2688 0.4081 7634TIP3 H184411 11.653 6.296 3.439 -0.6544 0.1086 -0.1971 7634TIP3 H284412 11.681 6.427 3.510 -0.8563 -0.7783 1.5743 7635TIP3 OH284413 4.395 6.153 2.166 0.2349 0.1636 -0.4245 7635TIP3 H184414 4.436 6.195 2.090 -0.0590 -1.0607 -1.2840 7635TIP3 H284415 4.325 6.099 2.129 -0.9792 0.7876 0.8616 7636TIP3 OH284416 5.576 9.328 1.550 -0.4771 0.3075 -0.3367 7636TIP3 H184417 5.615 9.353 1.467 0.1124 3.9886 0.8926 7636TIP3 H284418 5.482 9.326 1.533 -0.3505 0.8462 -1.1281 7637TIP3 OH284419 5.391 6.056 8.879 -0.5677 -0.0306 0.6977 7637TIP3 H184420 5.419 6.062 8.970 0.3888 0.1520 0.4028 7637TIP3 H284421 5.388 5.962 8.861 -1.5561 -0.0950 1.1433 7638TIP3 OH284422 1.233 6.682 8.949 0.3237 -0.5700 -0.1309 7638TIP3 H184423 1.294 6.668 8.876 0.4818 0.0157 -0.1133 7638TIP3 H284424 1.285 6.726 9.016 -0.1600 0.1244 -0.1965 7639TIP3 OH284425 2.645 11.992 9.798 -0.5164 -0.4786 0.2627 7639TIP3 H184426 2.616 11.902 9.787 1.1968 -1.1067 0.6045 7639TIP3 H284427 2.630 12.033 9.713 -0.8837 -1.2102 -0.0332 7640TIP3 OH284428 2.567 5.148 1.081 0.3078 -0.1459 -0.3742 7640TIP3 H184429 2.504 5.082 1.053 -0.5210 0.9028 -1.0418 7640TIP3 H284430 2.604 5.183 1.000 -1.4564 2.2772 -0.2486 7641TIP3 OH284431 4.039 2.083 10.805 0.3526 -0.3421 -0.1776 7641TIP3 H184432 4.079 1.996 10.812 -1.0048 -0.9326 0.6879 7641TIP3 H284433 3.952 2.067 10.768 -0.6756 0.3645 1.7692 7642TIP3 OH284434 11.896 2.123 9.649 0.4688 -0.0225 -0.7604 7642TIP3 H184435 11.987 2.150 9.660 -0.1007 1.5158 0.5291 7642TIP3 H284436 11.852 2.199 9.610 -0.6104 -0.1056 0.2426 7643TIP3 OH284437 8.588 11.014 10.406 -0.1076 -0.1968 -0.2493 7643TIP3 H184438 8.650 10.954 10.449 -0.2278 0.4345 0.8180 7643TIP3 H284439 8.606 11.099 10.445 -1.6053 0.0124 0.0186 7644TIP3 OH284440 5.103 7.153 9.366 0.1425 0.6845 0.5631 7644TIP3 H184441 5.113 7.063 9.336 0.3954 1.4796 -2.0282 7644TIP3 H284442 5.187 7.176 9.405 0.2933 0.0202 0.6352 7645TIP3 OH284443 2.477 10.953 2.747 0.0719 -0.3621 -0.6130 7645TIP3 H184444 2.483 10.867 2.705 1.1959 -0.6289 0.0475 7645TIP3 H284445 2.455 11.013 2.676 -2.0563 -1.3523 -0.8708 7646TIP3 OH284446 2.611 6.842 2.102 -0.9608 -0.0252 0.0447 7646TIP3 H184447 2.615 6.932 2.068 0.7806 -0.2178 -0.3605 7646TIP3 H284448 2.631 6.850 2.195 -3.9017 0.2974 0.7402 7647TIP3 OH284449 0.925 5.052 7.518 -0.3229 0.4159 -0.7596 7647TIP3 H184450 0.973 4.996 7.457 -0.0437 0.1822 -0.3203 7647TIP3 H284451 0.924 5.138 7.475 -0.8316 0.0629 -1.4766 7648TIP3 OH284452 6.846 7.827 8.551 0.3664 -0.2765 0.0518 7648TIP3 H184453 6.887 7.895 8.497 0.3134 -0.5511 -0.3423 7648TIP3 H284454 6.844 7.750 8.494 -2.9017 0.3272 -0.8958 7649TIP3 OH284455 5.518 5.380 1.499 0.1698 -0.5623 -0.1334 7649TIP3 H184456 5.462 5.363 1.423 0.1804 -1.5812 0.0630 7649TIP3 H284457 5.606 5.388 1.463 0.0945 -0.4774 -0.2955 7650TIP3 OH284458 10.034 1.757 0.264 -0.3009 -0.0994 0.3023 7650TIP3 H184459 10.013 1.762 0.170 -0.2858 -1.0390 0.2381 7650TIP3 H284460 10.129 1.747 0.267 -0.4645 -2.1865 0.2931 7651TIP3 OH284461 7.331 4.347 7.466 -0.1725 0.2975 -0.4382 7651TIP3 H184462 7.246 4.389 7.483 0.2697 1.0584 -0.0765 7651TIP3 H284463 7.313 4.253 7.476 -0.6497 0.5221 1.2245 7652TIP3 OH284464 1.554 6.632 10.475 -0.1550 -0.2732 -0.6382 7652TIP3 H184465 1.513 6.682 10.405 -0.3498 -0.4702 -0.6645 7652TIP3 H284466 1.545 6.541 10.449 0.3362 -0.3169 -0.6633 7653TIP3 OH284467 6.945 5.709 2.565 0.1026 0.4523 0.4435 7653TIP3 H184468 6.877 5.692 2.499 0.0313 0.7007 0.4535 7653TIP3 H284469 6.900 5.697 2.649 0.4159 -0.7932 0.4615 7654TIP3 OH284470 8.338 2.819 7.802 -0.5081 -0.4676 0.3168 7654TIP3 H184471 8.420 2.843 7.758 -0.8708 0.8841 0.3572 7654TIP3 H284472 8.288 2.773 7.734 0.3181 -1.4267 0.3300 7655TIP3 OH284473 10.763 7.166 1.653 -0.3451 -0.2612 0.5893 7655TIP3 H184474 10.721 7.252 1.649 -2.4340 -1.0659 2.8952 7655TIP3 H284475 10.851 7.184 1.687 -0.0339 1.0994 -0.8101 7656TIP3 OH284476 8.470 1.435 1.411 0.0595 0.0439 -0.0793 7656TIP3 H184477 8.443 1.344 1.414 0.7077 -0.1548 -0.1980 7656TIP3 H284478 8.558 1.434 1.374 -0.3285 0.8085 -1.0763 7657TIP3 OH284479 9.427 3.358 8.625 -0.3176 0.3673 -0.4126 7657TIP3 H184480 9.445 3.336 8.717 0.6718 2.3181 -0.0805 7657TIP3 H284481 9.333 3.344 8.615 -0.6100 0.9605 1.1764 7658TIP3 OH284482 8.097 1.960 9.272 -0.4808 -0.1451 0.1700 7658TIP3 H184483 8.112 2.028 9.206 -0.4753 -0.5722 -0.2724 7658TIP3 H284484 8.117 1.878 9.227 -0.9420 -0.4762 0.5615 7659TIP3 OH284485 7.806 7.887 1.845 -0.0891 -0.4748 -0.0903 7659TIP3 H184486 7.814 7.794 1.824 2.3172 -0.2323 -0.5259 7659TIP3 H284487 7.894 7.923 1.832 -0.5789 1.5639 1.5898 7660TIP3 OH284488 2.708 11.757 2.292 0.3388 -0.5031 -0.0321 7660TIP3 H184489 2.674 11.771 2.380 -1.5658 -1.2611 -0.6118 7660TIP3 H284490 2.746 11.842 2.268 -1.6531 0.5825 0.4458 7661TIP3 OH284491 5.224 4.935 10.873 0.1452 -0.0860 -0.4597 7661TIP3 H184492 5.137 4.952 10.836 0.3486 0.2364 -0.7971 7661TIP3 H284493 5.245 4.846 10.847 -0.7292 -0.7281 0.9111 7662TIP3 OH284494 6.355 8.228 8.700 -0.0198 -0.1483 -0.1594 7662TIP3 H184495 6.260 8.230 8.689 -0.2140 1.7617 1.2390 7662TIP3 H284496 6.368 8.246 8.793 1.7149 1.4767 -0.6577 7663TIP3 OH284497 1.597 3.464 1.555 -0.2992 -0.6254 0.2427 7663TIP3 H184498 1.688 3.489 1.541 -0.2840 -0.3712 0.7356 7663TIP3 H284499 1.548 3.546 1.546 -0.4302 -0.6881 0.3770 7664TIP3 OH284500 5.417 2.246 8.545 0.6589 -0.0386 0.6166 7664TIP3 H184501 5.410 2.254 8.450 -1.3097 -2.6419 0.4481 7664TIP3 H284502 5.510 2.260 8.563 0.8834 1.7459 -1.4954 7665TIP3 OH284503 9.181 4.407 1.690 -0.0017 -0.4183 -0.5002 7665TIP3 H184504 9.099 4.359 1.678 -1.6045 1.0399 3.3452 7665TIP3 H284505 9.155 4.499 1.693 2.0804 0.2417 -0.8686 7666TIP3 OH284506 4.660 9.056 2.464 0.4717 -0.4003 0.2683 7666TIP3 H184507 4.706 9.007 2.396 1.0863 1.0645 -0.4117 7666TIP3 H284508 4.729 9.098 2.514 -0.0542 0.0415 0.6326 7667TIP3 OH284509 9.164 7.750 10.327 -0.3815 -0.2119 0.5763 7667TIP3 H184510 9.112 7.681 10.368 0.6171 -0.3853 1.5886 7667TIP3 H284511 9.250 7.710 10.314 -0.8602 -0.4687 -2.5316 7668TIP3 OH284512 4.030 7.102 10.696 -0.0977 -0.2899 -0.3309 7668TIP3 H184513 4.027 7.061 10.783 0.2628 -0.7135 -0.5114 7668TIP3 H284514 4.124 7.111 10.678 -0.1755 0.2447 -0.4697 7669TIP3 OH284515 10.719 2.926 0.400 0.7954 0.3377 -0.3206 7669TIP3 H184516 10.747 2.961 0.316 -0.4141 0.4684 -0.6921 7669TIP3 H284517 10.645 2.869 0.379 0.0839 0.8417 0.6951 7670TIP3 OH284518 10.235 5.992 1.447 0.3225 -0.2084 0.4806 7670TIP3 H184519 10.159 5.934 1.451 -0.5122 0.8595 0.5724 7670TIP3 H284520 10.305 5.937 1.412 -0.5291 -1.1806 0.2513 7671TIP3 OH284521 9.114 7.229 0.331 0.0428 -0.1525 -0.4571 7671TIP3 H184522 9.126 7.260 0.421 -0.9144 -3.5310 0.9922 7671TIP3 H284523 9.037 7.277 0.300 -1.9008 -1.4785 1.9448 7672TIP3 OH284524 3.772 11.080 3.457 0.5770 -0.2739 0.3592 7672TIP3 H184525 3.819 11.085 3.540 -0.4433 1.6235 0.8932 7672TIP3 H284526 3.759 11.172 3.432 0.3971 -0.7965 -1.6501 7673TIP3 OH284527 2.596 4.302 9.500 0.5643 0.1784 0.0710 7673TIP3 H184528 2.676 4.353 9.509 0.9908 -0.0468 -1.8889 7673TIP3 H284529 2.627 4.212 9.489 0.2042 0.2640 -2.1734 7674TIP3 OH284530 9.499 5.021 1.318 -0.1138 0.6099 -0.0410 7674TIP3 H184531 9.462 5.102 1.354 -0.0713 0.8126 -0.4504 7674TIP3 H284532 9.573 5.001 1.375 -2.0732 -0.9794 2.1449 7675TIP3 OH284533 3.560 10.020 10.036 0.2949 0.0034 -0.3825 7675TIP3 H184534 3.552 10.015 10.131 -0.0506 0.9489 -0.3496 7675TIP3 H284535 3.654 10.023 10.020 0.3908 -1.2034 -0.1471 7676TIP3 OH284536 1.779 11.969 3.460 0.6505 -0.4057 0.2006 7676TIP3 H184537 1.824 12.019 3.392 1.2305 -0.3102 0.6506 7676TIP3 H284538 1.752 12.035 3.524 -1.0639 -0.3075 -0.5390 7677TIP3 OH284539 10.670 9.144 0.807 0.4152 0.3114 -1.1467 7677TIP3 H184540 10.590 9.114 0.849 0.0471 1.3016 -1.1200 7677TIP3 H284541 10.663 9.240 0.807 2.7437 0.5933 1.1586 7678TIP3 OH284542 6.066 7.203 10.089 -0.0220 0.6751 -0.2033 7678TIP3 H184543 6.020 7.142 10.146 -0.2992 2.1875 1.2902 7678TIP3 H284544 6.146 7.157 10.064 -0.4658 -0.4882 0.4251 7679TIP3 OH284545 8.589 3.972 2.519 0.7694 0.4544 0.7913 7679TIP3 H184546 8.582 3.952 2.425 1.2863 1.0708 0.6102 7679TIP3 H284547 8.498 3.977 2.549 0.6111 -1.7851 0.7992 7680TIP3 OH284548 5.707 8.238 10.080 -0.4964 0.3395 0.0477 7680TIP3 H184549 5.670 8.321 10.050 -1.4991 0.2070 0.8538 7680TIP3 H284550 5.713 8.248 10.175 -2.2737 -1.1275 0.3526 7681TIP3 OH284551 10.177 2.666 3.379 -0.3268 -0.2977 0.3411 7681TIP3 H184552 10.152 2.631 3.465 0.6759 0.9931 1.2017 7681TIP3 H284553 10.128 2.748 3.372 1.2324 0.6993 0.6871 7682TIP3 OH284554 1.449 12.038 10.549 0.1632 0.3927 0.0755 7682TIP3 H184555 1.540 12.068 10.542 0.4901 0.0757 2.3659 7682TIP3 H284556 1.416 12.079 10.628 -0.7468 -1.8124 0.9206 7683TIP3 OH284557 4.217 3.486 0.557 -0.6525 0.1048 -0.0139 7683TIP3 H184558 4.274 3.425 0.511 0.8453 2.8579 -2.0446 7683TIP3 H284559 4.258 3.497 0.643 0.5336 0.2008 -0.5787 7684TIP3 OH284560 3.476 0.562 9.250 -0.0149 -0.5197 -0.0944 7684TIP3 H184561 3.549 0.505 9.275 -0.7302 -0.9647 1.0608 7684TIP3 H284562 3.398 0.515 9.279 -0.7460 0.1388 -0.9434 7685TIP3 OH284563 3.422 0.555 8.573 0.1689 -0.0084 0.2977 7685TIP3 H184564 3.329 0.531 8.566 0.0537 0.4132 0.3492 7685TIP3 H284565 3.440 0.551 8.667 -0.4485 2.2620 0.5589 7686TIP3 OH284566 1.256 11.322 2.882 -0.0521 -0.1594 -0.1016 7686TIP3 H184567 1.290 11.249 2.829 1.3505 1.1438 -1.1101 7686TIP3 H284568 1.314 11.395 2.860 -2.6889 1.8654 -0.8146 7687TIP3 OH284569 8.294 10.375 1.737 -0.6799 -0.6859 -0.1373 7687TIP3 H184570 8.257 10.373 1.825 -1.3959 -2.3590 -0.4287 7687TIP3 H284571 8.267 10.459 1.701 -2.1534 -0.8478 0.5263 7688TIP3 OH284572 2.197 3.777 7.858 0.1679 -0.6780 0.2899 7688TIP3 H184573 2.259 3.755 7.927 0.5515 -2.3645 -0.5581 7688TIP3 H284574 2.208 3.709 7.792 -1.1376 0.1412 -0.8359 7689TIP3 OH284575 12.109 5.467 8.864 0.8510 0.4640 -0.4107 7689TIP3 H184576 12.033 5.504 8.821 -0.1205 -0.2850 0.5853 7689TIP3 H284577 12.073 5.415 8.936 2.0762 -2.4589 -1.7190 7690TIP3 OH284578 11.723 2.373 8.067 -0.3986 0.0371 -1.0632 7690TIP3 H184579 11.793 2.437 8.052 -0.0013 -0.3769 -1.0017 7690TIP3 H284580 11.642 2.421 8.048 -0.3612 1.4844 1.7914 7691TIP3 OH284581 5.227 12.015 3.628 0.5271 -0.6097 -0.2109 7691TIP3 H184582 5.147 12.031 3.578 -0.0315 -0.6753 0.6476 7691TIP3 H284583 5.222 12.076 3.702 1.6619 -0.0540 -0.5732 7692TIP3 OH284584 7.869 5.149 8.282 0.0554 0.1101 0.0259 7692TIP3 H184585 7.955 5.124 8.248 0.4007 0.2149 0.7858 7692TIP3 H284586 7.808 5.129 8.211 0.8997 1.6246 -1.1690 7693TIP3 OH284587 4.765 8.066 9.629 -0.5357 -0.4080 -0.0361 7693TIP3 H184588 4.795 8.094 9.715 0.1928 -0.3906 -0.2931 7693TIP3 H284589 4.727 7.979 9.644 -0.5045 -0.3612 0.3173 7694TIP3 OH284590 6.274 12.104 1.712 0.1731 -0.1552 -0.7138 7694TIP3 H184591 6.278 12.104 1.616 1.3336 -0.0805 -0.6891 7694TIP3 H284592 6.216 12.032 1.734 0.1233 -0.3612 -1.4759 7695TIP3 OH284593 10.315 7.757 10.146 -0.0582 -0.3731 0.0158 7695TIP3 H184594 10.317 7.690 10.078 0.6787 0.6317 -0.9759 7695TIP3 H284595 10.237 7.809 10.126 0.3666 0.1483 -0.2823 7696TIP3 OH284596 6.190 1.171 3.441 0.2506 -0.0697 -0.0938 7696TIP3 H184597 6.231 1.180 3.527 2.3862 -0.1446 -1.0530 7696TIP3 H284598 6.193 1.077 3.423 -1.3786 -0.2231 0.2512 7697TIP3 OH284599 7.622 9.715 9.508 -0.1859 -0.2153 0.1205 7697TIP3 H184600 7.668 9.742 9.428 -1.2904 0.1497 -0.4083 7697TIP3 H284601 7.686 9.731 9.578 0.6031 -0.0231 -0.6173 7698TIP3 OH284602 8.070 11.011 11.060 -0.3714 0.1047 -0.0150 7698TIP3 H184603 8.041 11.102 11.057 -0.7281 0.0898 1.8479 7698TIP3 H284604 8.001 10.963 11.014 -1.5278 0.5060 1.2103 7699TIP3 OH284605 0.022 0.882 10.107 -0.0186 0.2261 -0.0964 7699TIP3 H184606 0.094 0.904 10.166 0.6667 -1.4211 -0.2833 7699TIP3 H284607 0.050 0.802 10.063 -2.6683 -1.5257 1.1421 7700TIP3 OH284608 7.217 0.779 9.035 -0.0036 -0.3088 -0.2095 7700TIP3 H184609 7.284 0.711 9.024 0.6762 -0.0838 2.0427 7700TIP3 H284610 7.150 0.738 9.090 -0.1905 0.4552 0.1465 7701TIP3 OH284611 8.670 2.411 2.551 -0.2349 -0.0743 0.2621 7701TIP3 H184612 8.763 2.432 2.536 -0.5948 0.1178 -2.0273 7701TIP3 H284613 8.644 2.469 2.623 1.4438 -0.2645 1.0693 7702TIP3 OH284614 7.143 2.989 7.670 0.0306 -0.0236 0.2428 7702TIP3 H184615 7.079 2.965 7.603 0.3268 -1.7713 0.5356 7702TIP3 H284616 7.101 2.967 7.753 -0.2229 1.8586 0.6742 7703TIP3 OH284617 9.683 2.043 10.496 0.5186 -0.5064 0.0137 7703TIP3 H184618 9.757 1.990 10.525 0.7526 0.3224 0.9783 7703TIP3 H284619 9.634 2.062 10.575 -1.3525 -1.8959 -0.7277 7704TIP3 OH284620 0.997 6.378 3.816 -0.0856 0.3226 0.4564 7704TIP3 H184621 0.912 6.400 3.854 -0.6406 -1.9403 0.6666 7704TIP3 H284622 0.977 6.350 3.727 0.5574 0.5584 0.2320 7705TIP3 OH284623 9.972 11.266 0.269 0.2124 -0.1610 -0.0065 7705TIP3 H184624 9.936 11.208 0.201 -0.9223 -0.8827 1.1529 7705TIP3 H284625 10.045 11.216 0.306 -0.3517 -0.5895 0.5497 7706TIP3 OH284626 0.082 8.063 7.833 0.0976 -0.3428 -0.5367 7706TIP3 H184627 0.177 8.070 7.837 0.1902 -1.9689 1.6304 7706TIP3 H284628 0.066 7.981 7.787 -0.1423 -1.4616 1.4585 7707TIP3 OH284629 11.411 1.169 0.118 -0.3817 -0.1894 -0.6201 7707TIP3 H184630 11.496 1.143 0.083 -0.1811 -1.1463 0.5180 7707TIP3 H284631 11.420 1.262 0.139 0.1927 -0.1532 -1.0184 7708TIP3 OH284632 3.732 11.446 8.404 -1.4848 0.4217 -0.1362 7708TIP3 H184633 3.699 11.369 8.358 -1.7778 0.5673 -0.1728 7708TIP3 H284634 3.755 11.414 8.491 1.6835 -0.4778 -1.1656 7709TIP3 OH284635 0.688 10.150 0.192 0.0652 0.0616 -0.1036 7709TIP3 H184636 0.722 10.222 0.140 -0.0660 0.9318 0.9992 7709TIP3 H284637 0.661 10.189 0.275 1.5253 -1.4940 1.1852 7710TIP3 OH284638 8.853 0.941 0.183 -0.3801 -0.2545 0.3425 7710TIP3 H184639 8.886 0.905 0.101 -0.2964 0.1460 0.1977 7710TIP3 H284640 8.766 0.974 0.162 -1.3163 -2.1650 0.9411 7711TIP3 OH284641 4.106 5.984 2.536 -0.2565 -0.1563 -0.3379 7711TIP3 H184642 4.152 5.901 2.539 -2.8747 -1.8313 -2.1272 7711TIP3 H284643 4.029 5.971 2.591 -0.0622 1.5843 0.4184 7712TIP3 OH284644 5.902 4.353 1.572 -0.0007 -0.3324 -0.0926 7712TIP3 H184645 5.984 4.329 1.529 1.2990 0.8699 1.5771 7712TIP3 H284646 5.908 4.314 1.659 -1.5335 -0.7705 -0.1356 7713TIP3 OH284647 3.612 1.942 0.895 -0.3069 -0.4135 -0.5009 7713TIP3 H184648 3.562 1.864 0.919 0.1575 -0.5217 0.1417 7713TIP3 H284649 3.550 1.995 0.845 -0.5084 -1.3558 -1.2656 7714TIP3 OH284650 11.835 4.464 1.542 0.2596 -0.0590 -0.9296 7714TIP3 H184651 11.788 4.515 1.476 -0.7250 -1.8714 -1.6910 7714TIP3 H284652 11.927 4.489 1.530 -0.2298 1.8783 -0.9242 7715TIP3 OH284653 7.270 11.153 4.141 -0.4157 -0.2650 0.4456 7715TIP3 H184654 7.310 11.103 4.070 1.3283 -1.0547 1.8903 7715TIP3 H284655 7.275 11.244 4.113 0.0408 -0.5811 -0.5235 7716TIP3 OH284656 7.358 0.993 0.849 0.6405 -0.3094 -0.0401 7716TIP3 H184657 7.274 1.026 0.817 0.8158 0.5649 0.3765 7716TIP3 H284658 7.368 0.909 0.805 0.0864 0.0981 -0.9905 7717TIP3 OH284659 10.791 6.833 9.976 -0.4751 0.4898 -0.0540 7717TIP3 H184660 10.749 6.916 9.953 -0.9177 0.0633 -0.8495 7717TIP3 H284661 10.796 6.785 9.893 1.1044 0.3012 0.1183 7718TIP3 OH284662 7.353 7.513 8.738 0.0253 0.1866 0.4192 7718TIP3 H184663 7.421 7.446 8.749 0.3317 0.3904 -0.2188 7718TIP3 H284664 7.360 7.540 8.647 -0.4147 0.7507 0.5478 7719TIP3 OH284665 7.122 9.253 2.710 -0.5262 0.2863 0.0168 7719TIP3 H184666 7.135 9.166 2.748 -1.3497 -0.3660 -1.1590 7719TIP3 H284667 7.155 9.246 2.621 -2.7613 0.4598 -0.8802 7720TIP3 OH284668 4.433 1.438 1.969 0.0769 -0.0192 -0.6652 7720TIP3 H184669 4.391 1.507 1.917 -1.0105 -0.2019 -0.0516 7720TIP3 H284670 4.449 1.479 2.054 -1.3123 -0.7250 -0.0262 7721TIP3 OH284671 7.538 1.292 0.081 -0.0590 0.2102 -0.0381 7721TIP3 H184672 7.506 1.334 0.161 -0.2459 2.3624 -1.1657 7721TIP3 H284673 7.465 1.238 0.052 0.2856 -1.2434 1.6062 7722TIP3 OH284674 4.875 1.630 2.275 -0.2988 -0.7974 0.1029 7722TIP3 H184675 4.810 1.569 2.240 -0.9371 0.5881 -1.3165 7722TIP3 H284676 4.845 1.716 2.243 0.7524 0.2071 1.7014 7723TIP3 OH284677 0.205 6.565 6.586 -0.0591 -0.3521 -0.3374 7723TIP3 H184678 0.194 6.575 6.681 -2.9897 0.9568 -0.7081 7723TIP3 H284679 0.300 6.568 6.573 0.3949 4.0203 2.1563 7724TIP3 OH284680 11.508 8.140 1.198 0.3592 -0.0898 0.0534 7724TIP3 H184681 11.433 8.184 1.159 -1.3234 -1.7127 1.2544 7724TIP3 H284682 11.580 8.203 1.191 -0.5126 0.7334 -3.0649 7725TIP3 OH284683 9.704 5.980 1.449 -0.3552 -0.1339 0.2368 7725TIP3 H184684 9.705 6.073 1.471 3.5084 0.1896 -0.5272 7725TIP3 H284685 9.687 5.977 1.355 -1.9784 -0.3778 0.5111 7726TIP3 OH284686 7.388 5.063 3.443 -0.2230 -0.0324 0.1297 7726TIP3 H184687 7.301 5.078 3.407 -1.8660 1.1887 4.0172 7726TIP3 H284688 7.438 5.141 3.419 -0.7784 0.1155 -0.5793 7727TIP3 OH284689 5.898 2.091 3.400 0.2524 -0.1609 -0.7050 7727TIP3 H184690 5.989 2.091 3.371 0.3029 0.1573 -0.5512 7727TIP3 H284691 5.865 2.004 3.376 0.8474 -0.6000 0.0190 7728TIP3 OH284692 11.745 1.413 9.375 -0.1181 -0.1856 0.1689 7728TIP3 H184693 11.831 1.444 9.348 0.3335 0.2288 1.9539 7728TIP3 H284694 11.683 1.473 9.333 0.5573 0.5781 0.2510 7729TIP3 OH284695 5.231 8.226 9.746 0.3523 0.6959 -0.5034 7729TIP3 H184696 5.140 8.244 9.770 -0.0448 -1.5146 -0.1577 7729TIP3 H284697 5.252 8.294 9.682 -1.3697 1.5624 -0.2258 7730TIP3 OH284698 5.989 0.361 2.715 -0.0058 0.4851 -0.3856 7730TIP3 H184699 6.081 0.347 2.736 -0.8315 0.3584 4.1827 7730TIP3 H284700 5.988 0.441 2.662 2.6583 0.9831 0.1680 7731TIP3 OH284701 5.872 1.202 0.299 -0.3761 0.0697 0.4066 7731TIP3 H184702 5.796 1.146 0.282 -0.1415 -0.5902 1.4814 7731TIP3 H284703 5.878 1.207 0.394 0.3038 0.9879 0.3275 7732TIP3 OH284704 5.983 9.053 7.391 -0.4772 0.4052 -0.0075 7732TIP3 H184705 5.974 9.104 7.311 -1.5933 0.1360 -0.0672 7732TIP3 H284706 6.064 9.004 7.379 -1.0476 -0.2698 -1.3593 7733TIP3 OH284707 2.186 7.746 0.070 -0.2310 -0.0565 0.3611 7733TIP3 H184708 2.219 7.825 0.112 -0.5850 0.4938 -0.3734 7733TIP3 H284709 2.119 7.777 0.009 1.2738 -0.6639 -1.7141 7734TIP3 OH284710 4.387 3.349 0.402 0.6630 0.1844 0.1680 7734TIP3 H184711 4.390 3.390 0.315 0.8149 -0.2474 -0.0329 7734TIP3 H284712 4.477 3.326 0.421 0.4305 -1.1776 -0.2671 7735TIP3 OH284713 3.245 1.342 8.040 -0.3624 -0.3516 0.6065 7735TIP3 H184714 3.158 1.369 8.070 -0.1936 1.1313 -0.1483 7735TIP3 H284715 3.301 1.419 8.056 0.5978 -0.9491 0.2070 7736TIP3 OH284716 8.074 5.112 1.738 -0.4780 0.1959 0.0881 7736TIP3 H184717 7.987 5.088 1.706 -1.1214 2.1850 0.2546 7736TIP3 H284718 8.105 5.178 1.676 -1.0996 3.0041 2.5448 7737TIP3 OH284719 6.122 8.171 2.261 0.0588 -0.1362 0.1217 7737TIP3 H184720 6.085 8.249 2.302 -0.9547 -0.9441 0.7815 7737TIP3 H284721 6.091 8.098 2.314 0.0259 -1.0953 -1.1591 7738TIP3 OH284722 9.927 12.055 7.233 -0.5551 0.7371 0.1961 7738TIP3 H184723 10.000 12.054 7.296 -1.0933 -2.2985 0.9703 7738TIP3 H284724 9.881 11.973 7.250 -3.0035 1.6239 -1.6400 7739TIP3 OH284725 8.672 1.769 7.454 -0.1939 -0.4530 -0.4582 7739TIP3 H184726 8.693 1.716 7.377 0.3652 -1.4284 0.3407 7739TIP3 H284727 8.734 1.740 7.521 -0.4411 0.6201 0.2713 7740TIP3 OH284728 10.930 5.723 1.111 -0.3551 -0.0172 0.3799 7740TIP3 H184729 10.936 5.709 1.017 -1.9513 -0.1726 0.2710 7740TIP3 H284730 11.020 5.729 1.141 0.1752 1.6351 -1.3989 7741TIP3 OH284731 2.380 8.280 8.663 -0.3429 0.6961 -0.3353 7741TIP3 H184732 2.356 8.189 8.649 -2.2224 0.9611 0.7473 7741TIP3 H284733 2.363 8.323 8.579 -1.3824 0.3821 -0.3040 7742TIP3 OH284734 1.213 11.655 8.729 0.1501 0.0854 0.2807 7742TIP3 H184735 1.160 11.656 8.649 -0.8277 0.7181 0.9037 7742TIP3 H284736 1.244 11.745 8.739 -0.1430 0.1297 0.8609 7743TIP3 OH284737 2.071 4.805 1.101 0.0913 -0.0842 -0.0529 7743TIP3 H184738 2.041 4.895 1.116 -1.8204 -0.1460 -2.8823 7743TIP3 H284739 2.150 4.814 1.049 -0.1836 -0.0100 -0.4656 7744TIP3 OH284740 7.386 9.582 8.706 -0.2314 0.3255 0.4063 7744TIP3 H184741 7.449 9.536 8.761 -2.1841 -1.7578 1.0577 7744TIP3 H284742 7.340 9.513 8.659 -0.4635 1.9067 -1.8423 7745TIP3 OH284743 0.667 3.745 9.805 -0.0094 0.4988 0.4229 7745TIP3 H184744 0.642 3.672 9.748 1.2331 0.4239 -0.0594 7745TIP3 H284745 0.673 3.705 9.892 2.9246 -0.6094 -0.1585 7746TIP3 OH284746 4.011 4.272 4.436 -0.0441 0.3005 -0.0300 7746TIP3 H184747 4.064 4.199 4.406 1.8323 1.0510 1.2918 7746TIP3 H284748 3.932 4.268 4.382 0.3009 -2.2534 -0.4506 7747TIP3 OH284749 7.744 10.702 3.153 0.1235 0.3802 -0.4892 7747TIP3 H184750 7.766 10.636 3.218 0.1725 -0.5121 -1.3881 7747TIP3 H284751 7.826 10.721 3.108 -0.0902 0.2717 -0.9353 7748TIP3 OH284752 6.254 10.287 9.718 -0.2066 0.4817 -0.8885 7748TIP3 H184753 6.185 10.344 9.685 -0.8498 0.8803 1.0568 7748TIP3 H284754 6.214 10.238 9.790 1.9277 1.9776 1.4782 7749TIP3 OH284755 0.606 5.503 1.204 0.9767 0.1665 -0.3194 7749TIP3 H184756 0.577 5.416 1.233 0.5064 0.4692 0.1297 7749TIP3 H284757 0.700 5.494 1.192 1.2642 0.1305 1.6742 7750TIP3 OH284758 5.870 5.502 3.470 0.5502 -0.1111 -0.1528 7750TIP3 H184759 5.861 5.413 3.437 1.4019 -1.0772 1.9920 7750TIP3 H284760 5.800 5.552 3.427 -0.6789 -2.0757 -0.5466 7751TIP3 OH284761 0.094 1.714 8.862 0.7063 -0.3076 0.3930 7751TIP3 H184762 0.028 1.749 8.803 -0.8286 -2.9574 0.3955 7751TIP3 H284763 0.072 1.752 8.947 -1.0465 -1.3453 0.4505 7752TIP3 OH284764 3.776 9.865 8.164 -0.5974 -0.1628 -0.0838 7752TIP3 H184765 3.789 9.958 8.146 -0.1678 -0.3239 -0.6612 7752TIP3 H284766 3.860 9.835 8.198 -0.1987 -0.6709 -1.4285 7753TIP3 OH284767 5.969 6.463 2.166 -0.0148 -0.4423 0.2723 7753TIP3 H184768 6.021 6.487 2.243 0.3658 -1.9596 0.5260 7753TIP3 H284769 6.016 6.388 2.129 -1.7016 -1.4958 0.1861 7754TIP3 OH284770 7.514 9.595 3.175 0.9566 -0.1594 -0.2717 7754TIP3 H184771 7.530 9.528 3.241 3.9609 1.3961 0.7418 7754TIP3 H284772 7.457 9.659 3.219 1.3669 -0.0954 0.1820 7755TIP3 OH284773 7.781 7.405 1.542 -0.6440 -0.3338 -0.2940 7755TIP3 H184774 7.788 7.327 1.487 -1.6151 0.3773 -1.4785 7755TIP3 H284775 7.814 7.476 1.486 -0.6630 0.2475 0.4194 7756TIP3 OH284776 8.697 7.538 9.395 -0.0880 -0.2440 0.2345 7756TIP3 H184777 8.640 7.571 9.326 0.8470 0.4784 -0.2270 7756TIP3 H284778 8.770 7.600 9.397 0.4805 -0.9166 1.0631 7757TIP3 OH284779 11.874 1.807 9.151 0.6047 -0.2478 0.1544 7757TIP3 H184780 11.960 1.804 9.108 0.3442 -0.9959 -0.3366 7757TIP3 H284781 11.886 1.868 9.224 1.6156 -0.5054 0.2255 7758TIP3 OH284782 1.345 9.824 2.285 -0.2067 0.5030 -0.0813 7758TIP3 H184783 1.331 9.813 2.380 0.1696 -0.3859 -0.1187 7758TIP3 H284784 1.440 9.835 2.276 -0.1684 -0.0807 -0.4119 7759TIP3 OH284785 3.899 2.610 0.004 -0.1304 -0.2256 0.0888 7759TIP3 H184786 3.902 2.625 0.098 0.2273 -1.4540 0.2806 7759TIP3 H284787 3.807 2.624 11.048 -0.0177 1.2330 0.3989 7760TIP3 OH284788 10.282 4.127 10.834 -0.0921 -0.2527 0.2558 7760TIP3 H184789 10.316 4.154 10.748 1.1643 1.3676 1.1949 7760TIP3 H284790 10.221 4.197 10.858 -1.6212 -1.4669 0.0633 7761TIP3 OH284791 10.186 6.672 0.329 -0.0857 -0.7422 0.0150 7761TIP3 H184792 10.249 6.735 0.362 1.0251 -1.7002 -0.1933 7761TIP3 H284793 10.112 6.678 0.390 -0.7724 1.9056 -0.9401 7762TIP3 OH284794 1.227 3.870 10.515 0.0640 0.0510 0.0919 7762TIP3 H184795 1.142 3.843 10.548 0.0893 -2.4873 -1.5957 7762TIP3 H284796 1.224 3.851 10.421 2.5451 -0.3653 0.0122 7763TIP3 OH284797 6.879 8.748 9.843 0.6577 0.1943 0.0485 7763TIP3 H184798 6.933 8.775 9.768 -0.4263 0.5671 -0.6224 7763TIP3 H284799 6.938 8.754 9.918 2.1278 -1.3457 -0.9055 7764TIP3 OH284800 9.375 10.270 2.715 -0.2425 -0.5144 -0.1903 7764TIP3 H184801 9.339 10.235 2.797 0.9836 0.2667 0.7186 7764TIP3 H284802 9.466 10.240 2.714 0.4421 1.4126 -0.0679 7765TIP3 OH284803 7.828 6.428 11.034 -0.1016 -0.0323 0.3788 7765TIP3 H184804 7.905 6.439 0.021 -1.2028 -0.6429 2.1304 7765TIP3 H284805 7.760 6.479 0.010 -0.3547 1.8041 -1.9887 7766TIP3 OH284806 7.762 12.127 9.350 0.0530 0.6440 0.3732 7766TIP3 H184807 7.739 12.064 9.418 -2.6750 1.9689 0.8142 7766TIP3 H284808 7.858 12.125 9.348 0.1320 -3.1772 0.5665 7767TIP3 OH284809 10.639 7.050 8.623 -0.0461 -0.5033 -0.1474 7767TIP3 H184810 10.703 7.002 8.674 1.8727 0.1093 -1.8580 7767TIP3 H284811 10.609 7.120 8.681 -2.3442 -3.1136 2.1208 7768TIP3 OH284812 4.046 8.132 3.279 -0.1635 -0.1407 -0.1516 7768TIP3 H184813 4.056 8.037 3.274 0.0168 -0.0825 -1.0270 7768TIP3 H284814 3.952 8.147 3.269 -0.1121 -0.1874 -0.7011 7769TIP3 OH284815 2.857 2.155 8.852 -0.1119 -0.4093 0.6468 7769TIP3 H184816 2.849 2.234 8.906 0.3686 0.9982 -1.2384 7769TIP3 H284817 2.788 2.164 8.787 1.8040 0.0864 -1.4665 7770TIP3 OH284818 0.876 0.252 2.866 -0.0921 0.0265 0.1381 7770TIP3 H184819 0.856 0.173 2.916 -0.3295 0.6127 0.9846 7770TIP3 H284820 0.971 0.249 2.852 -0.0355 -0.1764 0.5660 7771TIP3 OH284821 0.175 7.210 1.593 -0.0729 0.6485 -0.2014 7771TIP3 H184822 0.243 7.228 1.658 0.0868 -0.0964 -0.1489 7771TIP3 H284823 0.093 7.231 1.638 0.1038 1.3330 -0.1885 7772TIP3 OH284824 9.457 6.424 1.043 -0.1796 0.8781 0.3412 7772TIP3 H184825 9.439 6.518 1.034 -1.9151 0.4695 -0.8841 7772TIP3 H284826 9.399 6.396 1.114 0.5435 0.7644 0.8982 7773TIP3 OH284827 3.503 8.139 3.324 0.2485 -0.1846 0.2286 7773TIP3 H184828 3.531 8.226 3.295 1.1105 -0.5323 -0.0012 7773TIP3 H284829 3.446 8.156 3.399 -0.6437 0.6410 -0.6039 7774TIP3 OH284830 1.998 0.065 3.669 -0.1903 0.0576 -0.0879 7774TIP3 H184831 2.017 12.151 3.624 -0.9812 0.1467 -0.6048 7774TIP3 H284832 1.908 0.055 3.701 -0.3186 0.7380 -0.2164 7775TIP3 OH284833 2.936 6.121 9.641 0.0700 -0.6705 -0.8847 7775TIP3 H184834 2.960 6.167 9.722 2.0625 -1.4777 -0.9433 7775TIP3 H284835 2.875 6.179 9.597 -1.6613 -0.5207 1.5180 7776TIP3 OH284836 6.104 0.864 2.484 -0.2175 -0.0807 0.3518 7776TIP3 H184837 6.111 0.958 2.503 -0.5568 0.0936 -0.3477 7776TIP3 H284838 6.138 0.856 2.395 -0.1111 -0.6371 0.4431 7777TIP3 OH284839 6.355 12.158 10.916 -0.7255 -0.3898 -0.0222 7777TIP3 H184840 6.373 12.113 10.999 -1.5709 -0.5399 0.0849 7777TIP3 H284841 6.279 12.113 10.879 -1.3148 0.6409 -0.1268 7778TIP3 OH284842 5.462 4.628 9.750 -0.0075 -0.1702 0.0894 7778TIP3 H184843 5.534 4.591 9.698 0.9480 -1.2619 2.0696 7778TIP3 H284844 5.505 4.686 9.812 -1.0331 0.4928 0.1934 7779TIP3 OH284845 9.815 2.283 7.744 -0.3757 0.0534 0.0011 7779TIP3 H184846 9.785 2.374 7.750 -0.9546 -0.1200 -0.2263 7779TIP3 H284847 9.907 2.287 7.768 -1.1103 0.2460 3.3856 7780TIP3 OH284848 11.923 8.959 0.937 -0.2243 -0.0589 0.2729 7780TIP3 H184849 11.990 9.005 0.988 0.1440 -1.0422 0.7175 7780TIP3 H284850 11.847 8.956 0.995 -0.0619 -0.4902 0.4702 7781TIP3 OH284851 7.240 4.211 10.182 0.0593 -0.2313 0.7515 7781TIP3 H184852 7.284 4.129 10.160 -1.5414 -1.2511 1.1617 7781TIP3 H284853 7.229 4.207 10.277 -0.3022 0.3207 0.7356 7782TIP3 OH284854 3.858 9.370 1.436 0.7850 -0.8789 0.3984 7782TIP3 H184855 3.846 9.359 1.530 2.5540 -1.1071 0.6346 7782TIP3 H284856 3.953 9.359 1.423 0.6388 -0.3011 -1.3308 7783TIP3 OH284857 9.843 1.497 9.887 0.2728 0.1463 -0.5159 7783TIP3 H184858 9.922 1.448 9.867 -0.4920 -0.9992 -0.8113 7783TIP3 H284859 9.779 1.431 9.913 0.3099 1.2758 2.9488 7784TIP3 OH284860 11.756 2.780 10.151 -0.0157 0.3527 0.0735 7784TIP3 H184861 11.811 2.839 10.099 0.9092 0.3122 0.9849 7784TIP3 H284862 11.711 2.726 10.086 0.0209 1.2530 -0.7328 7785TIP3 OH284863 5.502 2.449 3.043 0.7887 -0.3841 -0.0056 7785TIP3 H184864 5.466 2.532 3.012 -0.2646 -1.1448 -0.9221 7785TIP3 H284865 5.425 2.399 3.072 1.2790 -1.4188 -0.4351 7786TIP3 OH284866 10.643 2.173 1.076 -0.0255 0.5522 -0.1445 7786TIP3 H184867 10.555 2.191 1.042 -0.8058 -0.8961 0.9620 7786TIP3 H284868 10.678 2.106 1.017 -0.6073 -0.5407 0.7133 7787TIP3 OH284869 11.268 11.056 0.542 -0.4556 0.1878 -0.3346 7787TIP3 H184870 11.192 11.109 0.565 0.0926 0.7962 0.1176 7787TIP3 H284871 11.253 10.972 0.586 -0.2273 0.7642 0.8813 7788TIP3 OH284872 5.763 9.255 0.461 0.1753 -0.4554 -0.5568 7788TIP3 H184873 5.830 9.320 0.438 -0.0434 -0.0381 -0.0323 7788TIP3 H284874 5.755 9.200 0.383 1.0814 -0.4646 -0.6524 7789TIP3 OH284875 7.908 9.713 9.399 -0.0398 0.4625 0.0255 7789TIP3 H184876 7.879 9.636 9.351 -0.3636 0.5140 0.1380 7789TIP3 H284877 7.954 9.766 9.334 -0.2909 0.4316 -0.1774 7790TIP3 OH284878 7.614 9.121 10.833 -0.0654 -0.8751 0.1600 7790TIP3 H184879 7.628 9.206 10.792 1.1879 -0.2946 1.7040 7790TIP3 H284880 7.519 9.112 10.839 -0.2186 0.2727 -0.3052 7791TIP3 OH284881 2.654 0.300 7.232 -0.3278 0.0858 0.0887 7791TIP3 H184882 2.688 0.228 7.286 -2.2032 -0.9383 -0.0178 7791TIP3 H284883 2.622 0.257 7.153 0.7814 1.3695 -1.1021 7792TIP3 OH284884 9.578 5.901 1.680 0.1596 0.0482 -0.2448 7792TIP3 H184885 9.618 5.962 1.742 -0.7144 -0.2971 0.7003 7792TIP3 H284886 9.633 5.906 1.602 1.0617 0.7993 0.4126 7793TIP3 OH284887 2.315 1.315 7.988 0.0811 -0.0591 0.3797 7793TIP3 H184888 2.251 1.247 7.966 0.8411 -0.9809 0.9232 7793TIP3 H284889 2.393 1.292 7.938 0.2138 0.6634 0.2457 7794TIP3 OH284890 0.421 3.446 10.102 0.5493 0.2346 -0.0360 7794TIP3 H184891 0.426 3.494 10.019 0.5302 0.5519 0.1459 7794TIP3 H284892 0.328 3.428 10.114 0.3623 1.5483 0.6809 7795TIP3 OH284893 11.875 11.323 0.210 0.2006 0.5952 -0.5086 7795TIP3 H184894 11.913 11.258 0.150 -2.3547 -0.1526 -1.4651 7795TIP3 H284895 11.859 11.400 0.155 -0.4080 0.5849 -0.3554 7796TIP3 OH284896 11.984 11.690 10.518 -0.0184 -0.1034 -0.1929 7796TIP3 H184897 12.017 11.628 10.453 1.0898 -0.1516 0.3801 7796TIP3 H284898 11.999 11.776 10.479 1.2410 -0.1076 0.2332 7797TIP3 OH284899 1.369 3.269 7.854 0.0568 0.2698 0.1983 7797TIP3 H184900 1.451 3.236 7.816 0.7869 -0.4055 2.2033 7797TIP3 H284901 1.333 3.194 7.901 -1.1168 0.8913 0.3231 7798TIP3 OH284902 0.211 9.740 7.137 0.2706 0.0514 -0.7374 7798TIP3 H184903 0.163 9.768 7.215 0.7253 -1.2781 0.0685 7798TIP3 H284904 0.157 9.670 7.100 -0.2513 1.0922 -1.9992 7799TIP3 OH284905 11.045 0.885 9.199 1.2520 0.6919 0.1885 7799TIP3 H184906 11.106 0.858 9.131 -1.9966 -0.2255 -2.6846 7799TIP3 H284907 10.994 0.955 9.158 -1.1526 -0.2258 1.4323 7800TIP3 OH284908 6.333 10.995 7.544 0.1916 -0.2002 0.3933 7800TIP3 H184909 6.326 10.916 7.491 0.6264 -0.4234 0.6707 7800TIP3 H284910 6.247 11.003 7.587 0.1998 -0.5982 0.4833 7801TIP3 OH284911 4.255 6.454 8.421 0.4937 -0.2948 -0.0938 7801TIP3 H184912 4.225 6.437 8.511 0.8163 -0.8719 -0.0866 7801TIP3 H284913 4.176 6.452 8.368 0.2846 0.1875 0.2000 7802TIP3 OH284914 3.306 6.078 10.986 0.2204 -0.4062 -0.0442 7802TIP3 H184915 3.271 6.140 10.922 -2.2089 -0.9835 0.6192 7802TIP3 H284916 3.284 6.116 0.003 1.1159 -0.9022 0.4267 7803TIP3 OH284917 10.281 8.531 10.673 -0.2327 0.1370 -0.4553 7803TIP3 H184918 10.242 8.445 10.658 1.0036 -0.8510 1.4974 7803TIP3 H284919 10.208 8.593 10.668 -1.1170 -0.9793 -2.0607 7804TIP3 OH284920 11.288 8.517 8.157 0.1565 0.6828 0.2963 7804TIP3 H184921 11.246 8.491 8.240 -1.5175 -1.7635 -1.1876 7804TIP3 H284922 11.216 8.552 8.104 0.8794 0.6872 -0.7062 7805TIP3 OH284923 2.313 11.449 8.595 0.4875 -0.1247 0.3626 7805TIP3 H184924 2.347 11.468 8.507 -0.7109 -0.3223 -0.1661 7805TIP3 H284925 2.269 11.530 8.621 -0.0575 -0.4097 0.3387 7806TIP3 OH284926 2.928 2.333 1.495 -0.3831 -0.0673 -0.1095 7806TIP3 H184927 2.984 2.257 1.481 -0.7118 -0.9163 2.7111 7806TIP3 H284928 2.850 2.314 1.443 0.8825 0.0479 -2.2011 7807TIP3 OH284929 6.893 4.062 2.743 0.5297 -0.6938 0.3747 7807TIP3 H184930 6.831 4.071 2.816 1.0073 1.9183 0.5650 7807TIP3 H284931 6.880 4.142 2.692 1.4698 -1.6561 -1.4205 7808TIP3 OH284932 8.400 0.564 2.361 -0.3795 -0.1082 -0.0299 7808TIP3 H184933 8.486 0.524 2.378 1.0943 2.6688 -0.4311 7808TIP3 H284934 8.374 0.528 2.276 0.2495 -1.1809 0.2086 7809TIP3 OH284935 6.411 0.740 10.335 0.0325 -0.1296 -0.7564 7809TIP3 H184936 6.445 0.683 10.266 -0.7558 -1.6065 0.0348 7809TIP3 H284937 6.349 0.797 10.290 -0.6399 -1.2167 -1.2458 7810TIP3 OH284938 0.804 1.096 8.973 0.4585 -0.1030 0.5532 7810TIP3 H184939 0.710 1.082 8.958 0.6615 -0.2332 -0.6263 7810TIP3 H284940 0.847 1.031 8.919 1.2385 -0.6567 1.7878 7811TIP3 OH284941 8.790 7.844 1.813 0.0941 0.1697 -0.5648 7811TIP3 H184942 8.774 7.770 1.872 -1.1028 0.3010 -0.7012 7811TIP3 H284943 8.853 7.899 1.859 -1.0762 0.4438 0.7652 7812TIP3 OH284944 6.047 2.652 10.498 0.4576 -0.0046 -0.1557 7812TIP3 H184945 5.969 2.702 10.475 1.8038 1.4496 -1.7941 7812TIP3 H284946 6.013 2.577 10.548 -2.1663 -0.4548 -2.3767 7813TIP3 OH284947 5.693 0.343 10.229 -0.3590 0.1769 0.3857 7813TIP3 H184948 5.647 0.349 10.145 -0.5537 0.9840 0.5426 7813TIP3 H284949 5.782 0.314 10.206 -0.3073 0.7336 -0.1292 7814TIP3 OH284950 0.807 5.035 1.907 0.2711 0.4820 -0.2573 7814TIP3 H184951 0.739 5.096 1.877 -0.0394 0.4424 0.3605 7814TIP3 H284952 0.761 4.971 1.961 0.5133 -0.5674 -1.2215 7815TIP3 OH284953 11.989 1.631 2.979 0.4734 0.3760 0.1746 7815TIP3 H184954 11.969 1.576 3.055 -0.4532 -0.1170 -0.3984 7815TIP3 H284955 12.037 1.574 2.919 0.6520 0.5732 0.1291 7816TIP3 OH284956 1.963 6.925 8.372 0.2385 0.1920 -0.2373 7816TIP3 H184957 2.019 6.990 8.329 1.2602 -0.9493 -0.6687 7816TIP3 H284958 1.980 6.936 8.465 0.0669 0.8260 -0.2737 7817TIP3 OH284959 6.396 5.096 0.843 0.1044 0.2693 0.3472 7817TIP3 H184960 6.449 5.162 0.799 -0.8436 0.9018 0.1073 7817TIP3 H284961 6.453 5.020 0.851 0.5064 0.3514 -1.4257 7818TIP3 OH284962 8.246 5.624 1.642 -0.3255 -0.5080 0.0265 7818TIP3 H184963 8.253 5.529 1.638 1.2355 -0.4025 -0.4757 7818TIP3 H284964 8.298 5.655 1.568 1.4228 0.7820 1.7037 7819TIP3 OH284965 0.774 7.783 0.964 -0.1733 0.0917 0.0909 7819TIP3 H184966 0.790 7.876 0.947 0.0618 0.0517 0.0880 7819TIP3 H284967 0.750 7.779 1.056 -3.9060 0.6307 -0.6880 7820TIP3 OH284968 2.546 6.121 11.045 -0.3319 0.1831 0.6690 7820TIP3 H184969 2.596 6.081 0.049 -1.5128 -1.5116 0.6047 7820TIP3 H284970 2.464 6.150 0.019 -2.5302 -3.7918 -0.3939 7821TIP3 OH284971 3.629 9.964 9.058 0.5314 0.2645 0.1614 7821TIP3 H184972 3.603 9.878 9.091 -1.4575 0.7297 -0.0672 7821TIP3 H284973 3.557 9.990 9.000 2.2322 1.0530 -1.6998 7822TIP3 OH284974 8.395 11.307 10.048 0.0042 0.3991 0.5258 7822TIP3 H184975 8.486 11.313 10.077 0.5921 1.2556 -1.3238 7822TIP3 H284976 8.344 11.337 10.123 1.3853 1.8575 0.9488 7823TIP3 OH284977 1.612 2.062 2.816 0.2106 0.0649 0.0309 7823TIP3 H184978 1.602 2.154 2.842 1.2161 0.2751 -0.2865 7823TIP3 H284979 1.595 2.062 2.722 5.2921 0.9351 -1.1786 7824TIP3 OH284980 11.550 6.872 8.758 0.1179 0.3574 -0.3108 7824TIP3 H184981 11.551 6.925 8.838 -3.7082 -0.1077 0.2204 7824TIP3 H284982 11.543 6.782 8.788 1.9002 -0.1325 -1.2304 7825TIP3 OH284983 8.382 4.172 10.163 -0.1152 0.5575 0.0755 7825TIP3 H184984 8.425 4.086 10.158 0.1067 0.7225 -1.6841 7825TIP3 H284985 8.299 4.160 10.117 -1.6920 0.4449 2.7795 7826TIP3 OH284986 7.439 4.529 7.754 -0.2290 0.3958 -0.0082 7826TIP3 H184987 7.418 4.440 7.780 -0.8602 0.2802 -0.8689 7826TIP3 H284988 7.441 4.527 7.658 -1.6221 1.5974 -0.0946 7827TIP3 OH284989 4.965 2.238 2.793 0.1302 -0.0964 0.0574 7827TIP3 H184990 4.902 2.166 2.801 -0.9247 0.7367 -0.4140 7827TIP3 H284991 4.980 2.245 2.698 2.0212 -1.1545 0.2309 7828TIP3 OH284992 10.348 11.470 7.229 -0.2121 0.0664 0.3959 7828TIP3 H184993 10.314 11.558 7.248 -1.1090 -0.0876 -0.3786 7828TIP3 H284994 10.269 11.417 7.220 0.3103 -0.6783 0.2026 7829TIP3 OH284995 4.476 7.926 1.620 0.4272 0.7593 -0.0066 7829TIP3 H184996 4.396 7.972 1.646 -0.2259 -0.8990 1.0917 7829TIP3 H284997 4.449 7.873 1.545 0.6599 0.7250 -0.0643 7830TIP3 OH284998 3.488 11.055 2.663 0.3972 -0.4199 -0.1550 7830TIP3 H184999 3.491 11.109 2.742 0.0819 0.0416 -0.4524 7830TIP3 H285000 3.491 10.965 2.695 -0.8616 -0.2723 0.4667 7831TIP3 OH285001 0.525 9.776 8.472 0.0223 0.2953 -0.4521 7831TIP3 H185002 0.475 9.795 8.551 -2.3947 0.4259 -1.9233 7831TIP3 H285003 0.552 9.685 8.481 -2.9824 -0.7372 -0.7923 7832TIP3 OH285004 10.572 6.961 7.722 0.3871 0.1757 0.0705 7832TIP3 H185005 10.665 6.977 7.738 0.3790 0.7774 -0.4627 7832TIP3 H285006 10.570 6.875 7.678 0.7104 0.2729 -0.1373 7833TIP3 OH285007 6.639 6.767 0.601 1.1596 0.2952 -0.5462 7833TIP3 H185008 6.660 6.859 0.589 1.3891 0.3787 0.4728 7833TIP3 H285009 6.672 6.745 0.688 -0.7647 -0.2041 0.1078 7834TIP3 OH285010 10.820 5.251 7.876 -0.5433 -0.0491 0.4091 7834TIP3 H185011 10.825 5.223 7.968 1.0767 0.2057 0.4238 7834TIP3 H285012 10.884 5.196 7.831 -1.3213 -0.1574 -0.5771 7835TIP3 OH285013 2.261 11.583 1.268 -0.1074 0.0288 -0.1439 7835TIP3 H185014 2.206 11.570 1.191 0.0896 -1.4350 -0.0693 7835TIP3 H285015 2.266 11.678 1.278 -1.7456 0.2200 -0.7708 7836TIP3 OH285016 4.854 0.393 8.668 0.4848 0.4384 -0.1729 7836TIP3 H185017 4.795 0.326 8.704 -0.1934 1.2738 0.3287 7836TIP3 H285018 4.800 0.472 8.665 0.9660 0.7366 -1.7215 7837TIP3 OH285019 3.823 6.573 9.202 -0.1846 0.1773 0.3387 7837TIP3 H185020 3.770 6.653 9.204 -1.6818 -0.7820 1.3606 7837TIP3 H285021 3.841 6.555 9.294 -0.2187 -0.8748 0.1491 7838TIP3 OH285022 7.747 7.827 0.715 -0.5749 0.6199 0.2936 7838TIP3 H185023 7.674 7.785 0.668 -0.1215 1.2187 -0.9960 7838TIP3 H285024 7.765 7.906 0.664 1.9685 -0.2741 -0.3282 7839TIP3 OH285025 6.559 1.323 1.946 -0.5172 -0.3005 -0.1270 7839TIP3 H185026 6.475 1.307 1.903 -0.8497 0.4106 0.2270 7839TIP3 H285027 6.536 1.378 2.021 0.3105 0.1676 -0.2115 7840TIP3 OH285028 4.458 0.316 7.732 0.1220 -0.0194 -0.2792 7840TIP3 H185029 4.363 0.324 7.723 0.3858 1.2535 -2.5469 7840TIP3 H285030 4.488 0.285 7.647 1.7409 -0.6752 0.4870 7841TIP3 OH285031 2.660 2.371 10.793 -0.4340 0.2626 -0.0225 7841TIP3 H185032 2.651 2.449 10.848 1.6959 1.7451 -1.5742 7841TIP3 H285033 2.571 2.352 10.763 -1.0712 1.8740 0.7269 7842TIP3 OH285034 1.427 1.896 9.672 -0.0154 -0.5212 0.0662 7842TIP3 H185035 1.520 1.919 9.681 -0.2534 0.6364 -0.3456 7842TIP3 H285036 1.381 1.961 9.724 -0.6087 -1.1967 0.4120 7843TIP3 OH285037 9.644 4.685 3.350 0.6725 0.2043 0.7083 7843TIP3 H185038 9.698 4.714 3.424 -0.0041 0.3645 1.1455 7843TIP3 H285039 9.574 4.634 3.390 0.1087 0.5787 0.2143 7844TIP3 OH285040 10.632 10.957 1.446 0.3286 -0.3625 -0.4305 7844TIP3 H185041 10.551 10.907 1.460 -0.0283 0.0305 -1.0365 7844TIP3 H285042 10.658 10.936 1.356 0.5601 -0.0139 -0.4474 7845TIP3 OH285043 7.690 6.550 1.661 -0.1272 -0.8159 0.1706 7845TIP3 H185044 7.612 6.600 1.637 0.8645 0.9057 0.3020 7845TIP3 H285045 7.684 6.540 1.756 0.7299 1.1180 0.4917 7846TIP3 OH285046 6.386 10.533 1.292 -0.0113 0.0785 -0.0705 7846TIP3 H185047 6.316 10.577 1.245 0.4551 0.7376 -0.1525 7846TIP3 H285048 6.464 10.548 1.240 0.5070 0.7764 0.8707 7847TIP3 OH285049 5.758 4.417 10.224 -0.1612 0.2320 -0.0941 7847TIP3 H185050 5.835 4.438 10.171 0.5630 -1.7819 0.0785 7847TIP3 H285051 5.760 4.322 10.232 -1.6605 0.2877 1.4533 7848TIP3 OH285052 4.801 10.582 10.924 -0.9777 0.8446 0.2217 7848TIP3 H185053 4.885 10.626 10.938 -1.1524 1.5298 -0.7341 7848TIP3 H285054 4.795 10.518 10.995 1.0443 -0.2796 -0.5454 7849TIP3 OH285055 8.878 9.586 0.831 -0.3022 -0.2086 0.4618 7849TIP3 H185056 8.947 9.601 0.896 -1.0188 -0.1341 1.2178 7849TIP3 H285057 8.919 9.607 0.748 0.1661 1.3125 1.0381 7850TIP3 OH285058 7.430 6.128 9.539 0.5066 0.6306 -0.0353 7850TIP3 H185059 7.401 6.218 9.523 -1.2444 -0.1975 -1.8426 7850TIP3 H285060 7.520 6.127 9.507 -0.0244 1.3155 -1.6294 7851TIP3 OH285061 11.390 2.107 9.617 0.1319 -0.0252 0.4038 7851TIP3 H185062 11.466 2.072 9.663 0.3612 -2.0815 -1.3750 7851TIP3 H285063 11.426 2.166 9.551 -0.0004 0.8687 1.1272 7852TIP3 OH285064 6.347 5.772 2.855 0.4900 0.1274 0.3035 7852TIP3 H185065 6.389 5.740 2.776 -0.5924 -0.2002 -0.1532 7852TIP3 H285066 6.253 5.764 2.838 0.2341 0.0266 1.6255 7853TIP3 OH285067 9.753 2.952 8.042 0.7621 -0.4609 0.3643 7853TIP3 H185068 9.663 2.973 8.017 0.6574 -1.3719 -0.0884 7853TIP3 H285069 9.802 2.952 7.960 0.5781 -2.6980 0.1664 7854TIP3 OH285070 5.392 7.684 0.566 0.0695 0.0332 -0.0387 7854TIP3 H185071 5.317 7.712 0.619 -0.2829 0.3419 -0.6798 7854TIP3 H285072 5.373 7.719 0.479 1.1708 0.4730 -0.1066 7855TIP3 OH285073 7.696 9.321 0.401 0.2940 -0.4558 -0.0916 7855TIP3 H185074 7.601 9.317 0.396 0.0432 1.5828 1.6436 7855TIP3 H285075 7.719 9.263 0.474 0.5693 -1.9530 -1.3034 7856TIP3 OH285076 3.032 6.391 0.664 0.3557 0.1526 -0.0748 7856TIP3 H185077 2.962 6.447 0.695 0.1899 0.8006 -1.5302 7856TIP3 H285078 2.998 6.351 0.584 1.4129 -0.0034 -0.4673 7857TIP3 OH285079 8.143 6.352 8.672 0.4155 -0.5655 0.4109 7857TIP3 H185080 8.234 6.377 8.660 0.5949 -0.5770 1.6311 7857TIP3 H285081 8.101 6.429 8.709 -0.5277 0.0873 -1.8482 7858TIP3 OH285082 7.447 7.609 8.501 -0.0061 0.0224 -0.1757 7858TIP3 H185083 7.427 7.656 8.420 -0.7825 -0.8745 -0.5268 7858TIP3 H285084 7.542 7.596 8.498 0.2353 1.5548 -0.0501 7859TIP3 OH285085 1.158 0.526 9.222 -0.2001 -0.0555 -0.5309 7859TIP3 H185086 1.080 0.520 9.166 0.1193 1.0336 -1.1250 7859TIP3 H285087 1.180 0.619 9.222 0.0491 -0.0995 1.1045 7860TIP3 OH285088 5.382 1.036 2.910 -0.3415 -0.1294 -0.0593 7860TIP3 H185089 5.390 0.944 2.887 0.6997 0.1169 -0.7622 7860TIP3 H285090 5.324 1.037 2.986 -0.6424 -1.3245 -0.2557 7861TIP3 OH285091 5.134 6.432 10.596 0.3830 -0.3286 -0.1070 7861TIP3 H185092 5.173 6.372 10.533 3.4360 2.9002 -1.6384 7861TIP3 H285093 5.206 6.459 10.653 -1.2295 0.6144 1.6398 7862TIP3 OH285094 1.146 5.723 0.144 -0.6879 -0.4810 -0.2419 7862TIP3 H185095 1.217 5.715 0.080 0.7642 2.3862 0.7860 7862TIP3 H285096 1.075 5.766 0.096 0.5077 1.9442 0.0259 7863TIP3 OH285097 0.037 2.732 0.021 0.5725 0.1467 -0.1118 7863TIP3 H185098 0.037 2.812 11.036 -0.9782 0.6102 0.5265 7863TIP3 H285099 0.027 2.661 11.025 -1.2391 0.6967 -0.5075 7864TIP3 OH285100 6.237 7.557 2.816 -0.6635 -0.1551 -0.0315 7864TIP3 H185101 6.263 7.591 2.902 -1.8488 -0.1415 0.3365 7864TIP3 H285102 6.153 7.513 2.832 0.0667 -1.9030 -0.8041 7865TIP3 OH285103 7.598 2.883 2.048 0.6365 -0.4084 -0.4768 7865TIP3 H185104 7.591 2.976 2.069 -1.1091 -0.3853 -1.0524 7865TIP3 H285105 7.684 2.875 2.006 1.0800 0.8122 0.1380 7866TIP3 OH285106 2.447 2.117 7.285 -0.7045 -0.4964 0.2943 7866TIP3 H185107 2.508 2.086 7.218 -1.5062 -0.6008 -0.4129 7866TIP3 H285108 2.446 2.212 7.274 0.0524 -0.4021 0.9578 7867TIP3 OH285109 10.457 2.329 0.630 0.4021 -0.6488 0.2701 7867TIP3 H185110 10.413 2.273 0.566 1.0296 -0.0496 -0.7115 7867TIP3 H285111 10.498 2.397 0.578 0.8856 -0.1087 1.3282 7868TIP3 OH285112 3.769 8.395 8.535 -0.1008 -0.1977 0.0615 7868TIP3 H185113 3.788 8.442 8.616 0.1753 -0.2145 0.0076 7868TIP3 H285114 3.835 8.426 8.473 -0.4796 0.0136 -0.2349 7869TIP3 OH285115 7.541 9.772 8.559 0.3270 0.3208 0.1211 7869TIP3 H185116 7.487 9.710 8.608 -0.1886 0.5605 -0.1447 7869TIP3 H285117 7.630 9.757 8.593 0.3072 -0.9470 -0.3239 7870TIP3 OH285118 7.588 5.855 10.693 -0.0549 -0.0363 0.2834 7870TIP3 H185119 7.596 5.949 10.681 0.5892 0.1712 2.0053 7870TIP3 H285120 7.624 5.839 10.780 0.3602 -1.9537 -0.1946 7871TIP3 OH285121 5.494 3.071 2.349 0.1041 0.0567 -0.1042 7871TIP3 H185122 5.497 3.011 2.424 2.2419 1.4006 0.9992 7871TIP3 H285123 5.412 3.120 2.361 -0.9002 -1.5205 -0.1794 7872TIP3 OH285124 1.702 7.594 10.434 0.5505 -0.0743 0.6745 7872TIP3 H185125 1.735 7.512 10.396 -2.9223 -0.8129 -1.1496 7872TIP3 H285126 1.754 7.662 10.392 0.9934 -1.1879 -0.6537 7873TIP3 OH285127 4.829 1.048 3.651 -0.1468 0.2709 0.1156 7873TIP3 H185128 4.852 1.141 3.662 -0.6939 0.5296 -0.7870 7873TIP3 H285129 4.795 1.043 3.562 -3.4418 -0.1008 1.2833 7874TIP3 OH285130 7.287 11.781 9.287 -0.2768 -0.2401 -0.2323 7874TIP3 H185131 7.343 11.766 9.210 1.0048 -2.0048 0.9523 7874TIP3 H285132 7.331 11.850 9.336 -0.8844 0.6143 -0.8816 7875TIP3 OH285133 5.513 6.140 10.274 0.0237 0.3576 0.2798 7875TIP3 H185134 5.540 6.182 10.192 -2.3305 0.0398 -0.7432 7875TIP3 H285135 5.594 6.104 10.310 1.0836 0.1214 -2.1417 7876TIP3 OH285136 10.168 12.145 10.445 -0.2604 -0.6221 -0.5116 7876TIP3 H185137 10.137 12.075 10.504 -1.0525 1.2448 1.4288 7876TIP3 H285138 10.088 0.025 10.422 0.3797 0.2272 -0.9866 7877TIP3 OH285139 2.088 3.380 9.000 -0.4082 0.2917 0.3514 7877TIP3 H185140 2.050 3.333 9.074 -1.3956 -0.1689 -0.4272 7877TIP3 H285141 2.013 3.417 8.953 0.2328 1.0682 -0.1121 7878TIP3 OH285142 1.095 4.809 7.857 -0.3748 -0.1555 -0.6321 7878TIP3 H185143 1.074 4.782 7.767 3.0151 -2.9933 -0.7869 7878TIP3 H285144 1.169 4.869 7.847 -0.2221 -0.1878 0.2592 7879TIP3 OH285145 9.071 1.361 3.822 0.0075 -0.6789 -0.4671 7879TIP3 H185146 9.036 1.450 3.813 -1.0262 -1.1130 -0.8400 7879TIP3 H285147 9.137 1.369 3.892 0.7680 0.6150 -1.2749 7880TIP3 OH285148 10.030 5.793 7.673 0.2972 0.1253 0.0006 7880TIP3 H185149 10.050 5.831 7.587 -0.5391 -2.6886 -1.5432 7880TIP3 H285150 9.934 5.795 7.678 0.3537 2.0734 1.8407 7881TIP3 OH285151 2.278 1.709 10.132 0.1412 0.0555 -0.1084 7881TIP3 H185152 2.334 1.651 10.080 0.9416 0.4549 0.2862 7881TIP3 H285153 2.266 1.786 10.078 1.4101 0.6945 0.4832 7882TIP3 OH285154 11.572 8.013 8.371 -0.0161 0.2881 0.7730 7882TIP3 H185155 11.602 8.041 8.458 -1.4330 0.7685 1.1375 7882TIP3 H285156 11.622 7.934 8.353 1.9130 1.3900 1.0432 7883TIP3 OH285157 10.645 3.964 0.276 -0.0507 0.2096 -0.6264 7883TIP3 H185158 10.643 4.031 0.344 -1.3556 -0.2572 -0.1666 7883TIP3 H285159 10.705 3.898 0.310 1.5519 1.2858 -1.2601 7884TIP3 OH285160 0.636 0.456 1.271 -0.5250 -0.4386 0.0221 7884TIP3 H185161 0.644 0.443 1.177 0.6537 -2.0076 0.2822 7884TIP3 H285162 0.673 0.543 1.287 0.3355 -0.6310 -0.8429 7885TIP3 OH285163 6.393 0.256 10.863 -0.8152 -0.5796 0.3392 7885TIP3 H185164 6.376 0.166 10.890 -0.4311 -1.0794 -0.9797 7885TIP3 H285165 6.488 0.264 10.862 -0.8096 -0.5587 -0.7041 7886TIP3 OH285166 7.863 7.196 10.442 0.6178 -0.7412 -0.1937 7886TIP3 H185167 7.794 7.258 10.417 1.2443 -0.5809 -1.6302 7886TIP3 H285168 7.816 7.124 10.484 -0.2567 0.1006 0.3239 7887TIP3 OH285169 6.621 8.907 10.070 0.1844 0.2600 -0.3291 7887TIP3 H185170 6.698 8.963 10.057 -0.7786 1.7532 0.1012 7887TIP3 H285171 6.563 8.930 9.997 -0.6437 0.5869 0.4135 7888TIP3 OH285172 2.006 7.627 10.655 -0.6017 0.3742 0.5292 7888TIP3 H185173 2.034 7.591 10.571 -3.4389 1.1212 -0.8753 7888TIP3 H285174 1.966 7.712 10.633 0.2904 1.5230 2.9157 7889TIP3 OH285175 7.234 7.903 10.071 0.0877 -0.0447 -0.5695 7889TIP3 H185176 7.286 7.981 10.091 0.6814 -0.1231 -1.7173 7889TIP3 H285177 7.294 7.845 10.024 0.7980 -2.8382 3.3235 7890TIP3 OH285178 9.336 2.290 10.596 0.3592 -0.0774 -0.2435 7890TIP3 H185179 9.405 2.355 10.609 0.8620 -0.4559 -0.9737 7890TIP3 H285180 9.343 2.265 10.504 0.7861 -1.8474 0.2319 7891TIP3 OH285181 7.923 5.823 9.889 0.1238 0.6743 -0.0788 7891TIP3 H185182 7.966 5.738 9.898 0.2404 0.7655 0.2028 7891TIP3 H285183 7.864 5.811 9.813 0.6066 0.5396 -0.4384 7892TIP3 OH285184 9.551 0.230 9.585 0.7773 -0.2232 0.3879 7892TIP3 H185185 9.513 0.283 9.515 -1.5707 -2.3012 -0.0888 7892TIP3 H285186 9.502 0.255 9.664 0.9467 -0.3471 0.5329 7893TIP3 OH285187 10.864 8.151 10.250 0.2376 0.1507 -0.7990 7893TIP3 H185188 10.839 8.060 10.263 0.7000 -0.1014 -1.5894 7893TIP3 H285189 10.936 8.165 10.312 -1.3119 0.6714 0.9614 7894TIP3 OH285190 7.874 1.130 1.938 0.1834 -0.8566 0.0286 7894TIP3 H185191 7.898 1.195 1.872 0.4908 -1.2614 -0.2686 7894TIP3 H285192 7.886 1.046 1.894 -0.8499 -1.1047 0.1890 7895TIP3 OH285193 2.226 2.632 3.312 0.0668 0.5074 0.4623 7895TIP3 H185194 2.226 2.550 3.262 1.2645 1.0044 -0.4345 7895TIP3 H285195 2.207 2.606 3.402 0.8976 -0.8268 0.2803 7896TIP3 OH285196 5.763 3.056 1.206 -0.5707 -0.3865 -0.3981 7896TIP3 H185197 5.790 3.146 1.220 -0.1744 -0.0720 -2.7692 7896TIP3 H285198 5.681 3.047 1.254 -0.6467 1.2478 -0.1798 7897TIP3 OH285199 2.896 10.837 0.165 -0.1498 -0.5614 0.1288 7897TIP3 H185200 2.871 10.925 0.196 -3.9960 -1.5271 0.3325 7897TIP3 H285201 2.860 10.833 0.076 1.8787 -1.2646 -0.6942 7898TIP3 OH285202 9.780 3.665 10.248 0.0751 -0.1819 0.4196 7898TIP3 H185203 9.800 3.670 10.341 -0.9210 -1.0652 0.6985 7898TIP3 H285204 9.860 3.629 10.209 2.0092 3.7666 0.2982 7899TIP3 OH285205 11.573 7.328 8.045 -0.5199 -0.0327 -0.3588 7899TIP3 H185206 11.550 7.320 7.953 -0.0273 -1.8469 -0.3527 7899TIP3 H285207 11.623 7.249 8.065 -0.3335 0.4751 1.3862 7900TIP3 OH285208 8.706 8.275 9.751 0.4840 0.2150 -0.4631 7900TIP3 H185209 8.715 8.264 9.656 0.6333 0.1570 -0.4429 7900TIP3 H285210 8.765 8.347 9.772 0.6827 0.0238 -0.3690 7901TIP3 OH285211 2.052 12.088 0.817 0.4106 -0.0391 -0.0480 7901TIP3 H185212 2.034 11.997 0.841 -2.5089 -0.0834 -1.8814 7901TIP3 H285213 2.036 12.138 0.898 -2.0619 -0.8374 0.0433 7902TIP3 OH285214 0.735 7.428 0.942 -0.1406 0.4141 0.2472 7902TIP3 H185215 0.823 7.468 0.947 0.1564 -0.0504 -0.9205 7902TIP3 H285216 0.676 7.500 0.962 0.4411 1.2252 -0.8059 7903TIP3 OH285217 9.714 6.294 8.100 -0.7518 0.7536 -0.8182 7903TIP3 H185218 9.808 6.292 8.118 -0.9443 1.9718 0.5861 7903TIP3 H285219 9.698 6.381 8.065 -1.8549 2.1385 2.6870 7904TIP3 OH285220 11.593 5.623 10.661 0.2781 -0.6644 -0.4864 7904TIP3 H185221 11.627 5.700 10.706 -0.2761 -0.8940 0.3622 7904TIP3 H285222 11.646 5.551 10.695 -1.0833 -1.0482 0.9684 7905TIP3 OH285223 9.148 11.370 0.752 -0.3919 -0.8735 -0.0020 7905TIP3 H185224 9.122 11.461 0.760 1.1040 -0.4686 0.5178 7905TIP3 H285225 9.159 11.340 0.843 0.6175 -1.1149 -0.1977 7906TIP3 OH285226 0.076 6.576 10.999 -0.0871 -0.1431 -0.0123 7906TIP3 H185227 0.017 6.512 11.039 0.7270 -1.7945 -1.2747 7906TIP3 H285228 0.027 6.658 10.998 -1.8297 -1.1387 0.1753 7907TIP3 OH285229 9.623 4.750 0.265 0.0543 0.4074 0.1152 7907TIP3 H185230 9.618 4.709 0.179 -0.0201 3.0618 -1.2543 7907TIP3 H285231 9.667 4.834 0.249 -0.8134 1.4016 2.4965 7908TIP3 OH285232 10.810 8.209 1.535 -0.1751 0.2028 0.0848 7908TIP3 H185233 10.812 8.285 1.594 0.6135 -0.0394 0.3881 7908TIP3 H285234 10.882 8.224 1.474 -0.8285 0.3234 -0.6745 7909TIP3 OH285235 3.539 5.957 10.109 -0.1352 -0.3247 0.3932 7909TIP3 H185236 3.483 5.894 10.154 -0.3037 0.9946 2.1096 7909TIP3 H285237 3.594 5.994 10.177 -0.0512 1.3977 -0.5458 7910TIP3 OH285238 10.057 7.948 0.925 0.1448 -0.3216 -0.2605 7910TIP3 H185239 9.967 7.921 0.941 0.2673 0.1723 1.3871 7910TIP3 H285240 10.049 8.017 0.858 -0.6568 -0.5670 -0.4296 7911TIP3 OH285241 9.279 0.981 1.485 -0.5166 -0.0340 0.1378 7911TIP3 H185242 9.338 1.005 1.413 0.9561 0.0171 1.3276 7911TIP3 H285243 9.283 0.886 1.488 -0.5359 -0.0323 0.2046 7912TIP3 OH285244 4.444 3.853 8.690 0.1880 -0.3240 -0.5828 7912TIP3 H185245 4.389 3.872 8.766 0.4094 0.5741 -0.6430 7912TIP3 H285246 4.510 3.922 8.690 -1.2698 1.2219 -2.9928 7913TIP3 OH285247 10.069 4.178 0.659 0.0230 -0.4015 0.3717 7913TIP3 H185248 10.066 4.096 0.709 -0.2271 -0.9650 -0.5490 7913TIP3 H285249 10.153 4.176 0.615 -0.8775 -1.2439 -1.4044 7914TIP3 OH285250 6.974 0.963 10.736 0.2590 0.4593 -0.5445 7914TIP3 H185251 6.994 0.946 10.644 1.1381 0.3379 -0.3373 7914TIP3 H285252 6.880 0.949 10.743 0.5930 -2.4508 -0.8030 7915TIP3 OH285253 8.553 3.178 7.619 0.6027 -0.6821 0.3816 7915TIP3 H185254 8.538 3.243 7.687 0.6343 0.9524 -1.0838 7915TIP3 H285255 8.475 3.182 7.563 0.9953 -1.2569 -0.2372 7916TIP3 OH285256 1.859 4.580 1.540 -0.6291 -0.0643 -0.3424 7916TIP3 H185257 1.879 4.655 1.483 -0.2046 1.1382 1.3256 7916TIP3 H285258 1.942 4.534 1.549 0.1943 1.7149 2.0143 7917TIP3 OH285259 0.520 4.198 0.122 -0.4292 -0.7763 -0.2785 7917TIP3 H185260 0.576 4.207 0.044 0.6343 -5.0043 -0.2561 7917TIP3 H285261 0.516 4.286 0.158 0.7550 1.0065 -3.9330 7918TIP3 OH285262 8.040 10.051 10.608 0.6133 -0.4607 -0.3016 7918TIP3 H185263 7.988 10.029 10.531 0.6123 -0.0214 -0.4339 7918TIP3 H285264 8.072 9.967 10.641 2.8139 -0.5193 -2.3168 7919TIP3 OH285265 9.261 0.345 0.126 -0.3216 0.1363 0.3386 7919TIP3 H185266 9.293 0.287 0.057 2.5936 -0.3043 1.9004 7919TIP3 H285267 9.319 0.421 0.123 -2.4528 1.8561 0.0162 7920TIP3 OH285268 1.418 0.597 11.031 -0.2984 -0.2590 0.1830 7920TIP3 H185269 1.409 0.691 11.016 -1.8037 -0.6370 -1.5870 7920TIP3 H285270 1.402 0.586 0.057 2.8004 1.5167 1.0671 7921TIP3 OH285271 3.494 4.114 9.919 -0.3911 -0.4223 -0.0356 7921TIP3 H185272 3.564 4.090 9.979 -1.1032 -2.9352 -0.0799 7921TIP3 H285273 3.439 4.175 9.969 1.3799 1.0138 0.2390 7922TIP3 OH285274 9.833 1.354 3.768 0.1892 -0.1003 0.5508 7922TIP3 H185275 9.840 1.422 3.700 -1.8044 -0.7222 -0.3582 7922TIP3 H285276 9.850 1.401 3.850 -1.5043 1.6476 -0.0018 7923TIP3 OH285277 11.506 6.734 0.102 -0.2639 -0.1340 -0.0486 7923TIP3 H185278 11.505 6.736 0.198 2.6679 -0.7846 0.1166 7923TIP3 H285279 11.599 6.745 0.079 -0.8120 -0.4553 -2.7988 7924TIP3 OH285280 6.680 9.275 1.822 0.2297 -0.1018 -0.6354 7924TIP3 H185281 6.713 9.217 1.891 1.6986 0.3803 -0.8822 7924TIP3 H285282 6.672 9.360 1.863 -0.2754 -0.1201 -0.6979 7925TIP3 OH285283 10.853 8.500 1.881 0.0691 0.0170 0.0400 7925TIP3 H185284 10.941 8.479 1.851 -0.4367 -0.3149 -1.2731 7925TIP3 H285285 10.861 8.586 1.922 0.9121 0.2093 -0.5100 7926TIP3 OH285286 5.542 1.657 9.641 -0.1033 0.2525 -0.1966 7926TIP3 H185287 5.449 1.655 9.619 -0.6101 1.7951 1.5588 7926TIP3 H285288 5.546 1.637 9.735 1.5570 -1.7876 -0.6093 7927TIP3 OH285289 9.290 11.991 10.873 0.6014 -0.1676 -1.0085 7927TIP3 H185290 9.293 12.043 10.793 2.8828 1.3236 -0.0427 7927TIP3 H285291 9.381 11.984 10.901 -0.1608 0.0235 1.8677 7928TIP3 OH285292 7.209 4.278 8.610 -0.1230 0.4827 0.1359 7928TIP3 H185293 7.142 4.275 8.542 0.0021 0.9866 -0.0137 7928TIP3 H285294 7.161 4.278 8.692 -0.3197 1.3362 0.0211 7929TIP3 OH285295 4.037 8.561 0.120 0.3383 0.0703 0.3063 7929TIP3 H185296 4.044 8.607 0.037 0.3462 0.0339 0.2869 7929TIP3 H285297 4.068 8.472 0.101 -1.2451 -0.4253 -0.0508 7930TIP3 OH285298 6.401 6.203 0.674 0.1672 0.1558 -0.4296 7930TIP3 H185299 6.479 6.234 0.628 0.8415 -0.0835 0.5220 7930TIP3 H285300 6.421 6.215 0.767 -0.7630 -0.3054 -0.1540 7931TIP3 OH285301 4.364 8.386 7.423 0.0964 -0.1592 -0.6485 7931TIP3 H185302 4.314 8.383 7.505 0.8670 -0.2345 -0.1630 7931TIP3 H285303 4.424 8.312 7.430 0.5121 0.1377 -1.0548 7932TIP3 OH285304 1.462 9.581 1.201 0.8429 0.3415 -0.1012 7932TIP3 H185305 1.500 9.519 1.263 -0.7155 -0.3285 0.2297 7932TIP3 H285306 1.521 9.656 1.202 1.8370 -0.4302 0.7842 7933TIP3 OH285307 10.337 10.289 2.619 -0.2393 0.2892 0.0101 7933TIP3 H185308 10.427 10.307 2.646 -0.2983 -0.4484 0.7444 7933TIP3 H285309 10.290 10.370 2.638 0.1140 0.4118 0.3842 7934TIP3 OH285310 6.842 9.292 9.173 -0.9273 0.8219 -0.2543 7934TIP3 H185311 6.787 9.243 9.113 -1.4973 0.4357 0.5740 7934TIP3 H285312 6.906 9.228 9.205 0.4772 1.4036 -1.7020 7935TIP3 OH285313 8.928 9.317 2.777 -0.5745 0.3070 0.4807 7935TIP3 H185314 8.894 9.309 2.867 1.9991 -0.5560 1.4714 7935TIP3 H285315 8.930 9.227 2.744 -0.8568 0.5438 -0.1951 7936TIP3 OH285316 1.538 9.031 8.345 0.2746 -0.2484 0.1652 7936TIP3 H185317 1.463 8.998 8.394 0.8700 0.4201 1.5864 7936TIP3 H285318 1.504 9.107 8.298 -0.3928 -1.1149 -0.7974 7937TIP3 OH285319 7.513 10.119 7.593 0.5876 -0.3784 0.2162 7937TIP3 H185320 7.513 10.214 7.599 0.5652 -0.2073 -1.8483 7937TIP3 H285321 7.427 10.093 7.626 0.3432 0.3684 0.1803 7938TIP3 OH285322 6.170 7.894 0.735 0.1298 -0.1502 0.4414 7938TIP3 H185323 6.197 7.974 0.690 1.6172 -0.2157 1.1619 7938TIP3 H285324 6.250 7.842 0.742 -0.5845 -1.2258 0.9699 7939TIP3 OH285325 11.669 1.349 3.024 -0.5990 -0.2113 -0.0562 7939TIP3 H185326 11.746 1.347 3.079 0.5050 0.3860 -1.5088 7939TIP3 H285327 11.651 1.257 3.004 -0.3412 -0.3586 0.3819 7940TIP3 OH285328 3.547 8.987 11.013 0.0219 0.5501 -0.6736 7940TIP3 H185329 3.517 8.968 0.034 0.1956 0.0276 -0.7228 7940TIP3 H285330 3.612 8.919 10.995 -0.6833 0.0800 -1.5415 7941TIP3 OH285331 1.248 8.360 9.806 0.3502 0.1744 0.0399 7941TIP3 H185332 1.205 8.367 9.891 0.9608 -0.6742 0.4388 7941TIP3 H285333 1.301 8.439 9.799 1.2429 -0.3170 1.0092 7942TIP3 OH285334 3.528 3.251 1.465 -0.4986 -0.1222 0.2133 7942TIP3 H185335 3.469 3.213 1.400 0.8152 0.9460 -1.6876 7942TIP3 H285336 3.566 3.176 1.510 -0.6054 -0.9376 -1.0146 7943TIP3 OH285337 3.980 0.491 11.010 0.1901 -0.2207 -0.6852 7943TIP3 H185338 4.048 0.552 11.038 -0.6992 0.6272 -0.2955 7943TIP3 H285339 4.009 0.460 10.924 0.9082 0.3665 -0.6612 7944TIP3 OH285340 11.528 5.907 1.421 0.4198 -0.2194 0.0571 7944TIP3 H185341 11.520 5.955 1.339 0.2561 -0.9390 -0.3502 7944TIP3 H285342 11.532 5.815 1.396 1.3637 -0.3986 0.7974 7945TIP3 OH285343 10.470 8.026 1.907 0.0205 0.2985 0.1253 7945TIP3 H185344 10.446 8.058 1.994 0.0563 1.1536 -0.1602 7945TIP3 H285345 10.388 8.028 1.858 -0.2510 -1.3789 0.4742 7946TIP3 OH285346 0.066 5.418 10.961 0.2616 0.3825 -0.8325 7946TIP3 H185347 0.056 5.402 10.867 -0.5268 0.9789 -0.8553 7946TIP3 H285348 12.145 5.426 10.994 0.5050 4.0127 -0.7216 7947TIP3 OH285349 5.017 1.666 10.365 -0.4279 -0.1478 0.1280 7947TIP3 H185350 4.931 1.693 10.397 -0.0392 1.2626 0.0952 7947TIP3 H285351 5.023 1.705 10.277 -0.0913 -0.9612 -0.2173 7948TIP3 OH285352 9.598 10.089 8.143 -0.4061 0.0337 -0.0694 7948TIP3 H185353 9.562 10.015 8.192 0.6800 -0.0577 0.6258 7948TIP3 H285354 9.602 10.160 8.206 0.7551 -0.0028 -0.0853 7949TIP3 OH285355 4.725 1.290 1.042 0.5349 0.2539 -0.2525 7949TIP3 H185356 4.661 1.225 1.073 0.1549 -0.5145 -2.4698 7949TIP3 H285357 4.809 1.258 1.074 0.0748 0.0788 0.8319 7950TIP3 OH285358 8.761 11.005 9.770 -0.0198 -0.2805 -0.5263 7950TIP3 H185359 8.846 11.019 9.812 -0.6745 -0.4761 0.8998 7950TIP3 H285360 8.751 10.910 9.767 0.1507 -0.2788 -1.4304 7951TIP3 OH285361 10.044 3.575 0.897 0.0119 0.7510 -0.0932 7951TIP3 H185362 10.115 3.513 0.884 1.4986 2.6260 -1.5484 7951TIP3 H285363 9.970 3.522 0.926 0.1758 -2.2397 -4.2472 7952TIP3 OH285364 3.121 6.349 10.119 -0.1457 0.2684 -0.2422 7952TIP3 H185365 3.045 6.327 10.174 -0.1949 0.9186 -0.0378 7952TIP3 H285366 3.145 6.266 10.077 1.4062 -0.8490 2.5995 7953TIP3 OH285367 4.009 1.710 1.670 -0.4766 0.6304 -0.3063 7953TIP3 H185368 3.915 1.697 1.679 -0.7239 1.2249 -1.8162 7953TIP3 H285369 4.017 1.800 1.638 0.5893 0.4448 -0.5797 7954TIP3 OH285370 11.020 8.117 7.759 0.3195 0.1039 -0.3231 7954TIP3 H185371 11.064 8.121 7.844 1.7208 0.6037 -1.0392 7954TIP3 H285372 10.946 8.058 7.773 1.0865 -0.5882 0.9896 7955TIP3 OH285373 7.553 2.109 9.997 0.1093 0.0511 0.6708 7955TIP3 H185374 7.493 2.055 9.946 1.1779 0.0740 -0.6761 7955TIP3 H285375 7.518 2.198 9.989 1.1161 0.3261 -1.4624 7956TIP3 OH285376 5.819 1.064 9.089 -0.5314 0.5670 -0.6148 7956TIP3 H185377 5.821 1.158 9.107 0.7899 0.4273 0.0734 7956TIP3 H285378 5.841 1.023 9.172 0.6526 -0.2865 -1.3265 7957TIP3 OH285379 2.877 5.898 3.077 0.3543 0.5109 0.1704 7957TIP3 H185380 2.909 5.897 2.987 -2.4278 -1.5724 -0.9767 7957TIP3 H285381 2.786 5.929 3.069 0.3462 1.2178 2.4214 7958TIP3 OH285382 2.240 4.001 1.385 0.0619 0.9415 -0.2481 7958TIP3 H185383 2.156 3.974 1.422 0.5574 0.3806 0.5037 7958TIP3 H285384 2.252 3.945 1.308 1.6058 -1.9908 1.9057 7959TIP3 OH285385 0.421 8.416 10.129 -0.4327 -0.0868 -0.5196 7959TIP3 H185386 0.408 8.336 10.079 -0.4561 -0.7257 0.4681 7959TIP3 H285387 0.348 8.472 10.105 -1.0032 -0.7835 -0.4427 7960TIP3 OH285388 7.253 11.368 0.858 -0.2437 0.6276 0.1222 7960TIP3 H185389 7.333 11.350 0.908 -0.2670 -0.1093 -0.0867 7960TIP3 H285390 7.189 11.394 0.923 0.0708 0.8788 0.3330 7961TIP3 OH285391 2.987 1.819 8.420 -0.1268 -0.0364 -0.0682 7961TIP3 H185392 3.043 1.757 8.467 -0.0936 -0.5080 -0.7093 7961TIP3 H285393 2.958 1.881 8.487 3.1622 1.7588 -0.1353 7962TIP3 OH285394 7.191 7.420 8.076 0.3036 -0.3727 -0.8937 7962TIP3 H185395 7.240 7.500 8.092 0.6191 -0.5916 -0.7421 7962TIP3 H285396 7.115 7.447 8.026 -0.4187 0.2502 0.5163 7963TIP3 OH285397 3.638 7.311 8.878 0.0829 0.5078 0.4796 7963TIP3 H185398 3.542 7.309 8.881 0.0772 -0.7635 0.2712 7963TIP3 H285399 3.661 7.402 8.898 -1.2097 1.2065 -0.9975 7964TIP3 OH285400 11.640 7.294 10.409 0.1232 -0.2074 0.7440 7964TIP3 H185401 11.698 7.266 10.338 0.9370 1.6928 0.5859 7964TIP3 H285402 11.592 7.368 10.373 -2.4074 -1.6762 0.9191 7965TIP3 OH285403 2.510 7.562 0.099 0.8705 -0.0407 -0.7060 7965TIP3 H185404 2.441 7.533 0.040 0.7752 -0.2767 -0.4810 7965TIP3 H285405 2.506 7.501 0.173 2.3498 -1.0378 -1.3976 7966TIP3 OH285406 10.244 6.353 3.285 0.3490 -0.3288 0.4040 7966TIP3 H185407 10.271 6.444 3.278 1.4145 -0.5051 1.7703 7966TIP3 H285408 10.324 6.303 3.266 -0.1799 -0.9837 -0.1618 7967TIP3 OH285409 10.562 6.742 10.174 -0.3870 0.8927 0.1057 7967TIP3 H185410 10.472 6.711 10.184 0.3964 -1.5005 0.4127 7967TIP3 H285411 10.570 6.761 10.080 -0.9768 0.3227 -0.0667 7968TIP3 OH285412 9.871 5.146 0.799 0.1672 -0.5747 -0.1960 7968TIP3 H185413 9.914 5.159 0.714 -0.2879 -0.1094 -0.3571 7968TIP3 H285414 9.853 5.234 0.830 -0.4077 -0.7634 0.0084 7969TIP3 OH285415 2.374 10.179 6.980 -0.1226 0.2101 -0.4550 7969TIP3 H185416 2.402 10.100 6.934 -0.2643 -0.7302 1.0160 7969TIP3 H285417 2.285 10.194 6.950 0.2642 0.4348 -1.5337 7970TIP3 OH285418 7.887 3.464 0.002 0.2261 0.2861 0.5694 7970TIP3 H185419 7.882 3.381 11.024 -1.2767 -1.0203 2.8468 7970TIP3 H285420 7.809 3.512 11.041 -1.9924 -1.4626 3.1809 7971TIP3 OH285421 9.932 8.860 0.850 0.1862 0.3240 -0.3764 7971TIP3 H185422 9.843 8.875 0.820 -0.7731 -0.4273 1.8567 7971TIP3 H285423 9.941 8.764 0.854 1.4907 0.3655 -1.6042 7972TIP3 OH285424 7.303 4.699 2.434 -0.2473 0.9505 0.0841 7972TIP3 H185425 7.348 4.649 2.367 -0.7007 1.4642 -0.6129 7972TIP3 H285426 7.348 4.784 2.435 -0.9872 1.3577 -0.4020 7973TIP3 OH285427 0.936 11.843 0.646 0.0943 -0.1260 0.2423 7973TIP3 H185428 0.967 11.873 0.560 -0.9621 0.3780 0.0193 7973TIP3 H285429 0.922 11.749 0.634 4.3588 -1.0873 1.2245 7974TIP3 OH285430 11.958 4.488 3.716 -0.0424 -0.0987 0.0696 7974TIP3 H185431 11.865 4.504 3.732 -1.2032 -1.7921 -3.6225 7974TIP3 H285432 11.969 4.394 3.731 0.7223 -0.1389 -0.6363 7975TIP3 OH285433 1.963 8.124 1.822 0.0111 0.1745 0.2514 7975TIP3 H185434 1.871 8.152 1.824 0.0912 0.4901 -0.4506 7975TIP3 H285435 1.965 8.046 1.877 -0.9759 -0.7043 -0.9163 7976TIP3 OH285436 7.364 1.518 4.065 -0.2266 -0.1740 -0.2373 7976TIP3 H185437 7.376 1.444 4.007 0.2229 0.5475 -1.0908 7976TIP3 H285438 7.452 1.551 4.082 -0.3737 -0.1675 0.5924 7977TIP3 OH285439 7.894 11.771 9.756 -0.0481 0.0709 0.0788 7977TIP3 H185440 7.871 11.696 9.702 -1.3654 -0.6184 1.5142 7977TIP3 H285441 7.810 11.807 9.785 0.5434 2.0760 -0.4934 7978TIP3 OH285442 2.646 6.536 10.860 0.4951 0.0288 -0.2007 7978TIP3 H185443 2.556 6.510 10.879 0.4104 -0.3557 -1.0758 7978TIP3 H285444 2.637 6.619 10.813 0.6214 0.2221 0.1168 7979TIP3 OH285445 6.959 12.061 10.301 -0.0340 -0.0002 0.6953 7979TIP3 H185446 6.880 12.019 10.266 1.5516 -2.7551 0.1597 7979TIP3 H285447 7.010 12.085 10.224 1.0246 -1.1165 1.0275 7980TIP3 OH285448 1.192 8.494 1.858 0.1036 -0.0923 0.0048 7980TIP3 H185449 1.283 8.469 1.871 -0.1285 -0.3778 1.2504 7980TIP3 H285450 1.191 8.589 1.872 0.2074 -0.0876 -0.0186 7981TIP3 OH285451 6.921 7.196 2.403 0.7369 0.3158 0.3126 7981TIP3 H185452 6.879 7.195 2.316 1.3890 2.0702 -0.0727 7981TIP3 H285453 6.902 7.110 2.440 -1.3816 0.2809 -0.6982 7982TIP3 OH285454 6.072 12.148 0.403 -0.1000 -0.7456 0.4737 7982TIP3 H185455 6.079 0.075 0.415 -1.4669 -0.5946 0.1944 7982TIP3 H285456 6.153 12.113 0.441 0.1019 0.4750 1.2114 7983TIP3 OH285457 7.025 2.120 2.937 0.0818 0.5946 0.3104 7983TIP3 H185458 7.066 2.035 2.922 -0.2223 0.6842 -1.1915 7983TIP3 H285459 7.097 2.183 2.935 0.0588 0.6145 -1.0627 7984TIP3 OH285460 8.965 5.417 7.954 0.1648 0.0336 0.0200 7984TIP3 H185461 8.892 5.479 7.954 0.1935 0.1632 2.5113 7984TIP3 H285462 9.020 5.445 8.027 1.2184 -1.7690 -0.0352 7985TIP3 OH285463 6.120 3.180 1.326 -0.3244 -0.0316 0.1030 7985TIP3 H185464 6.093 3.110 1.266 -0.1405 0.7012 -0.8491 7985TIP3 H285465 6.188 3.141 1.380 0.0866 -0.4637 -0.7180 7986TIP3 OH285466 1.527 9.310 11.046 -0.0156 0.6282 -0.0962 7986TIP3 H185467 1.471 9.352 0.043 0.9162 2.0288 -0.1528 7986TIP3 H285468 1.486 9.332 10.962 -0.1843 0.3934 -0.0780 7987TIP3 OH285469 6.226 7.006 1.843 0.7918 -0.4380 -0.1952 7987TIP3 H185470 6.198 7.076 1.785 -1.6163 -0.3872 0.9217 7987TIP3 H285471 6.250 7.050 1.925 -2.0614 -0.8891 0.9963 7988TIP3 OH285472 11.380 11.594 3.016 -0.7025 -0.1504 0.6265 7988TIP3 H185473 11.393 11.499 3.021 1.4125 0.0324 -0.3323 7988TIP3 H285474 11.334 11.616 3.097 0.0106 -1.8128 1.5476 7989TIP3 OH285475 1.757 7.902 2.221 -0.5932 -0.6970 0.1925 7989TIP3 H185476 1.841 7.935 2.253 -1.0358 -0.2116 0.8937 7989TIP3 H285477 1.706 7.981 2.204 -0.6068 -0.9656 -1.0893 7990TIP3 OH285478 1.666 3.375 10.027 -0.1226 0.1826 -0.0279 7990TIP3 H185479 1.757 3.348 10.016 -0.9333 -1.6863 -5.6652 7990TIP3 H285480 1.622 3.299 10.063 -0.0085 -0.5928 -1.4361 7991TIP3 OH285481 10.023 9.752 7.284 -0.4783 0.6224 0.0926 7991TIP3 H185482 9.937 9.711 7.272 0.2377 -1.1436 0.6296 7991TIP3 H285483 10.020 9.831 7.231 -2.9256 1.3588 1.2033 7992TIP3 OH285484 6.221 9.658 1.354 0.1077 0.5588 0.5701 7992TIP3 H185485 6.300 9.712 1.349 -0.8345 2.1468 1.7332 7992TIP3 H285486 6.209 9.642 1.447 -1.5977 1.4572 0.5578 7993TIP3 OH285487 6.626 10.113 9.894 0.4396 0.6268 0.3739 7993TIP3 H185488 6.632 10.119 9.799 0.3635 2.2024 0.4517 7993TIP3 H285489 6.694 10.172 9.927 -0.1180 0.7816 1.2936 7994TIP3 OH285490 0.145 12.028 1.123 0.1012 0.0670 -0.2681 7994TIP3 H185491 0.228 11.990 1.095 0.1657 -0.9103 1.1252 7994TIP3 H285492 0.080 11.993 1.062 0.2756 -1.7428 0.5250 7995TIP3 OH285493 2.657 7.440 7.013 -0.1415 -0.4754 -0.2440 7995TIP3 H185494 2.621 7.383 7.081 2.3901 -0.7027 1.0489 7995TIP3 H285495 2.746 7.407 6.999 0.4721 1.5004 -1.4136 7996TIP3 OH285496 10.542 0.121 1.618 -0.4698 0.2445 -0.0984 7996TIP3 H185497 10.482 0.156 1.683 0.6649 0.9880 0.5951 7996TIP3 H285498 10.535 0.026 1.627 -1.1305 0.3299 0.3369 7997TIP3 OH285499 8.645 7.742 0.858 -0.2240 -0.3760 0.2811 7997TIP3 H185500 8.609 7.699 0.936 -2.1135 -1.0240 -0.8725 7997TIP3 H285501 8.698 7.814 0.893 -1.0998 -0.5842 2.1718 7998TIP3 OH285502 2.548 9.398 9.893 -0.0299 -0.1999 -0.3532 7998TIP3 H185503 2.601 9.388 9.972 0.3678 -0.5785 -0.6622 7998TIP3 H285504 2.460 9.370 9.919 0.0163 0.0203 0.0482 7999TIP3 OH285505 11.755 8.573 0.933 0.8835 0.5102 0.3702 7999TIP3 H185506 11.773 8.550 0.842 0.0611 -0.0648 0.3349 7999TIP3 H285507 11.709 8.657 0.929 1.9293 1.0881 0.3440 8000TIP3 OH285508 0.379 11.508 10.226 -0.0578 0.1826 0.5278 8000TIP3 H185509 0.444 11.465 10.281 -1.0475 -0.0651 1.5498 8000TIP3 H285510 0.410 11.495 10.136 0.5288 -1.2185 0.9065 8001TIP3 OH285511 5.867 3.909 0.669 -0.1803 0.2249 -0.4252 8001TIP3 H185512 5.893 3.861 0.591 -0.0631 -1.1665 0.4344 8001TIP3 H285513 5.934 3.888 0.734 0.3144 2.2139 -0.2333 8002TIP3 OH285514 8.794 10.103 3.522 0.2595 -0.1877 -0.7626 8002TIP3 H185515 8.866 10.106 3.459 -0.5605 -0.7648 -1.7598 8002TIP3 H285516 8.728 10.162 3.487 0.5921 1.0716 0.6331 8003TIP3 OH285517 3.489 10.014 8.834 -0.4333 -0.0133 0.6610 8003TIP3 H185518 3.403 9.980 8.859 0.2605 -2.3769 0.0334 8003TIP3 H285519 3.525 9.948 8.775 0.8632 2.0536 -0.9986 8004TIP3 OH285520 10.855 0.397 3.001 0.3858 0.4717 0.3978 8004TIP3 H185521 10.779 0.375 3.055 -0.8987 -0.0769 -1.5336 8004TIP3 H285522 10.831 0.368 2.913 0.7215 4.7644 -1.3742 8005TIP3 OH285523 2.014 2.456 9.668 -0.7385 0.1445 0.5027 8005TIP3 H185524 1.980 2.545 9.671 1.2429 0.9920 -0.3813 8005TIP3 H285525 2.034 2.435 9.760 0.8268 1.5031 0.5182 8006TIP3 OH285526 8.779 3.656 0.872 0.0990 -0.2643 -0.4135 8006TIP3 H185527 8.829 3.589 0.919 -1.0709 -0.0390 1.2090 8006TIP3 H285528 8.805 3.644 0.780 0.6180 -2.3158 -0.0530 8007TIP3 OH285529 9.071 6.608 2.319 0.1054 -0.0516 -0.5028 8007TIP3 H185530 9.025 6.541 2.268 0.2308 0.9130 -1.9679 8007TIP3 H285531 9.037 6.691 2.285 0.3569 0.6384 0.8851 8008TIP3 OH285532 1.567 3.704 0.734 0.5611 0.3790 -0.0867 8008TIP3 H185533 1.537 3.617 0.762 0.8175 0.4668 0.4751 8008TIP3 H285534 1.599 3.690 0.645 1.0036 -0.2014 0.1563 8009TIP3 OH285535 5.540 2.059 3.148 0.2999 -0.3325 0.8036 8009TIP3 H185536 5.614 2.082 3.093 -1.3996 1.1653 -1.0250 8009TIP3 H285537 5.493 1.992 3.098 0.3064 -1.1331 1.8457 8010TIP3 OH285538 2.848 10.205 3.050 -0.2026 -0.0491 -0.3831 8010TIP3 H185539 2.817 10.267 3.115 1.3939 -0.2764 0.6632 8010TIP3 H285540 2.806 10.122 3.073 1.2437 -0.4124 1.1589 8011TIP3 OH285541 9.089 10.332 7.514 0.2762 0.0944 0.2089 8011TIP3 H185542 9.105 10.348 7.421 -0.3851 1.1689 0.2541 8011TIP3 H285543 9.171 10.357 7.557 -0.4378 2.8998 0.1870 8012TIP3 OH285544 7.131 2.546 10.688 0.3158 0.5718 -0.0466 8012TIP3 H185545 7.200 2.611 10.699 0.2771 0.7094 -0.6046 8012TIP3 H285546 7.137 2.518 10.597 -0.8377 1.1379 -0.3225 8013TIP3 OH285547 6.597 11.724 1.796 -0.2230 0.2795 0.0972 8013TIP3 H185548 6.632 11.813 1.797 -0.5623 0.4166 -0.1092 8013TIP3 H285549 6.612 11.694 1.707 0.3639 -0.0618 0.3068 8014TIP3 OH285550 0.341 12.152 7.355 0.1085 0.2577 0.0577 8014TIP3 H185551 0.322 12.151 7.262 -0.6730 0.1369 0.2094 8014TIP3 H285552 0.386 0.068 7.370 -0.6830 0.7453 -0.2567 8015TIP3 OH285553 8.810 10.575 2.360 -0.1038 -0.5827 0.2728 8015TIP3 H185554 8.888 10.585 2.415 0.1518 0.8490 -0.3138 8015TIP3 H285555 8.753 10.648 2.386 -0.0980 -0.0525 -1.1482 8016TIP3 OH285556 9.320 3.699 2.127 -0.0074 -0.3813 -0.3678 8016TIP3 H185557 9.405 3.714 2.085 -0.2859 0.1016 -0.7687 8016TIP3 H285558 9.280 3.786 2.131 0.0806 -0.3962 1.0540 8017TIP3 OH285559 0.785 2.014 9.383 -0.3132 -0.2372 -0.2877 8017TIP3 H185560 0.776 1.919 9.383 0.8697 -0.4869 2.5897 8017TIP3 H285561 0.879 2.029 9.370 -0.0573 0.3162 1.8168 8018TIP3 OH285562 6.142 7.245 0.501 0.2689 -0.2614 -0.3822 8018TIP3 H185563 6.199 7.270 0.574 1.9035 -0.4736 -1.5175 8018TIP3 H285564 6.183 7.286 0.424 0.2757 -2.3782 -1.5927 8019TIP3 OH285565 10.228 0.772 2.295 -0.0414 0.3292 0.0646 8019TIP3 H185566 10.270 0.790 2.380 0.8671 -0.3812 -0.2176 8019TIP3 H285567 10.300 0.776 2.232 -0.3984 -0.8923 -0.4369 8020TIP3 OH285568 11.961 7.544 9.777 0.1361 -0.0052 -0.1134 8020TIP3 H185569 12.051 7.514 9.794 -0.6124 -1.3926 1.7525 8020TIP3 H285570 11.937 7.502 9.695 0.8642 -0.4085 -0.1304 8021TIP3 OH285571 3.982 2.877 0.371 0.5926 -0.3306 -0.3536 8021TIP3 H185572 3.908 2.890 0.312 -0.4289 -1.5632 0.5885 8021TIP3 H285573 4.026 2.799 0.338 -0.4980 -1.5580 0.9273 8022TIP3 OH285574 1.956 4.732 0.442 0.0485 -0.8634 0.5808 8022TIP3 H185575 1.929 4.670 0.374 2.3118 0.6116 -1.8577 8022TIP3 H285576 1.891 4.802 0.436 2.0380 0.9404 -2.7236 8023TIP3 OH285577 2.774 5.066 2.547 -0.3506 -0.2790 -0.5125 8023TIP3 H185578 2.747 5.066 2.638 1.5032 1.0777 0.0973 8023TIP3 H285579 2.692 5.069 2.497 -1.3668 -0.0997 1.1082 8024TIP3 OH285580 11.420 8.937 1.120 -0.1960 -0.4307 0.4115 8024TIP3 H185581 11.462 8.880 1.185 -2.0556 0.5308 2.5877 8024TIP3 H285582 11.341 8.970 1.164 -1.0831 0.9877 -2.0492 8025TIP3 OH285583 7.245 11.959 9.799 -1.1700 -0.0413 -0.5969 8025TIP3 H185584 7.287 12.041 9.827 -2.6287 -0.2199 2.5271 8025TIP3 H285585 7.310 11.917 9.743 0.6813 2.0323 -0.1549 8026TIP3 OH285586 4.567 11.564 10.918 0.1057 -0.4992 -0.4480 8026TIP3 H185587 4.662 11.567 10.917 0.1348 2.6236 -1.5894 8026TIP3 H285588 4.543 11.505 10.846 1.0709 -2.7654 0.9900 8027TIP3 OH285589 5.192 6.877 1.473 0.1565 0.6521 0.1358 8027TIP3 H185590 5.234 6.924 1.545 0.5388 -0.5471 0.7314 8027TIP3 H285591 5.230 6.789 1.477 -1.5855 -0.1526 -0.0088 8028TIP3 OH285592 4.130 6.806 1.970 -0.7866 -0.4345 0.4130 8028TIP3 H185593 4.123 6.856 2.051 -2.0548 1.3755 -0.7204 8028TIP3 H285594 4.192 6.854 1.916 -1.4557 -0.4605 -0.4246 8029TIP3 OH285595 6.634 2.429 2.621 -0.7608 0.3228 -0.6964 8029TIP3 H185596 6.627 2.343 2.579 -1.0435 -0.0094 0.0186 8029TIP3 H285597 6.634 2.491 2.549 1.7674 -0.3830 -1.3967 8030TIP3 OH285598 10.111 8.624 10.060 -0.1037 -0.1488 0.7123 8030TIP3 H185599 10.053 8.669 10.121 -0.3667 -2.3120 2.1566 8030TIP3 H285600 10.198 8.660 10.079 -0.2634 -0.3985 2.0224 8031TIP3 OH285601 8.542 8.764 1.111 -0.1886 0.7091 -0.1925 8031TIP3 H185602 8.499 8.679 1.119 -1.5204 1.2451 -1.3421 8031TIP3 H285603 8.558 8.790 1.202 -2.0198 0.3294 0.2931 8032TIP3 OH285604 2.311 0.668 4.159 0.7364 -0.0416 -0.0616 8032TIP3 H185605 2.283 0.596 4.215 0.4902 1.1570 1.4258 8032TIP3 H285606 2.396 0.640 4.125 0.3260 -1.3189 -0.1047 8033TIP3 OH285607 5.677 6.744 1.523 -0.3607 0.0909 -0.5729 8033TIP3 H185608 5.619 6.711 1.454 0.1737 1.7139 -1.8636 8033TIP3 H285609 5.621 6.803 1.574 -0.6844 -0.9044 0.2652 8034TIP3 OH285610 11.134 3.022 0.467 -0.0038 0.1018 -0.2065 8034TIP3 H185611 11.168 2.963 0.535 1.9101 -0.4487 -1.5503 8034TIP3 H285612 11.104 2.964 0.398 -2.0342 0.6568 0.1536 8035TIP3 OH285613 1.428 11.018 9.801 -0.0198 -0.0213 -0.3741 8035TIP3 H185614 1.366 10.962 9.848 0.8092 -0.6021 0.0420 8035TIP3 H285615 1.411 11.106 9.835 -1.4721 0.0570 -1.1827 8036TIP3 OH285616 8.795 0.009 1.803 -0.0568 -0.6217 -0.5660 8036TIP3 H185617 8.751 0.092 1.784 0.1419 -0.6577 -1.2169 8036TIP3 H285618 8.731 12.127 1.854 0.2590 0.3698 0.8394 8037TIP3 OH285619 9.264 4.639 7.988 0.4553 0.2307 -0.2037 8037TIP3 H185620 9.335 4.577 7.971 -1.0473 -1.9643 1.1821 8037TIP3 H285621 9.217 4.645 7.905 -0.7575 -2.3825 0.2176 8038TIP3 OH285622 8.967 5.999 10.887 0.5311 -0.4644 0.0944 8038TIP3 H185623 9.054 6.039 10.878 1.2304 -1.9068 0.1051 8038TIP3 H285624 8.908 6.073 10.901 1.5929 0.6456 -0.9880 8039TIP3 OH285625 0.330 7.456 7.130 -0.4217 -0.4839 -0.7774 8039TIP3 H185626 0.248 7.417 7.161 -0.3394 0.4902 0.7398 8039TIP3 H285627 0.382 7.382 7.100 -0.3451 -1.5759 1.8308 8040TIP3 OH285628 8.161 1.506 9.411 -0.6758 0.3406 0.0524 8040TIP3 H185629 8.206 1.423 9.400 -1.3981 0.0169 -0.5357 8040TIP3 H285630 8.129 1.529 9.324 -0.2486 1.3836 0.1511 8041TIP3 OH285631 10.482 11.881 3.527 0.6205 -0.5304 0.5219 8041TIP3 H185632 10.393 11.862 3.495 -0.9520 3.8433 1.6493 8041TIP3 H285633 10.490 11.829 3.607 -0.3722 -1.9217 -0.2183 8042TIP3 OH285634 0.522 11.624 1.525 0.4299 0.4035 -0.1002 8042TIP3 H185635 0.492 11.537 1.498 0.8825 0.7257 -1.7376 8042TIP3 H285636 0.615 11.613 1.542 0.2734 0.3469 0.7510 8043TIP3 OH285637 3.798 4.928 3.783 0.3067 0.5023 0.2894 8043TIP3 H185638 3.708 4.919 3.816 0.2653 -1.8947 -0.2829 8043TIP3 H285639 3.806 5.021 3.762 -2.5446 0.5938 -0.9946 8044TIP3 OH285640 6.269 7.284 9.417 0.2146 -0.6179 -0.8759 8044TIP3 H185641 6.212 7.225 9.366 0.7023 -1.4273 -0.5028 8044TIP3 H285642 6.316 7.226 9.476 -1.0604 0.3786 1.2387 8045TIP3 OH285643 1.847 2.584 7.924 0.7177 0.1930 0.5017 8045TIP3 H185644 1.886 2.517 7.981 -0.8359 -2.5074 -1.4116 8045TIP3 H285645 1.753 2.570 7.930 0.4330 0.8963 -1.5002 8046TIP3 OH285646 2.908 8.662 2.031 -0.4009 -0.4491 0.1360 8046TIP3 H185647 2.946 8.581 1.995 -1.9009 -0.5091 -1.4244 8046TIP3 H285648 2.821 8.667 1.992 -0.1377 2.2323 -0.3010 8047TIP3 OH285649 10.122 5.497 2.578 -0.6893 0.4050 -0.0448 8047TIP3 H185650 10.207 5.480 2.536 -0.4783 -0.8291 0.8310 8047TIP3 H285651 10.074 5.548 2.513 -0.3320 -1.3126 -1.7812 8048TIP3 OH285652 7.604 1.519 4.369 -0.5755 -0.3368 -0.2623 8048TIP3 H185653 7.606 1.593 4.310 -1.4078 0.0619 0.1913 8048TIP3 H285654 7.690 1.478 4.359 -0.5821 -0.0908 -1.4852 8049TIP3 OH285655 2.347 8.821 9.331 0.2382 -0.2044 0.3133 8049TIP3 H185656 2.343 8.738 9.284 -0.2340 0.1754 -0.3363 8049TIP3 H285657 2.272 8.871 9.298 0.8714 0.7153 0.2378 8050TIP3 OH285658 0.856 3.556 1.890 -0.0498 0.0524 0.5195 8050TIP3 H185659 0.906 3.478 1.913 -0.3538 0.2998 2.1444 8050TIP3 H285660 0.770 3.523 1.864 -0.6303 -0.1292 2.5019 8051TIP3 OH285661 2.774 7.219 10.970 0.0488 -0.0974 0.1649 8051TIP3 H185662 2.761 7.124 10.961 -0.8116 -0.1661 1.7611 8051TIP3 H285663 2.716 7.258 10.904 0.0703 -0.6589 -0.1953 8052TIP3 OH285664 9.886 8.102 9.752 0.1610 -0.0279 -0.1239 8052TIP3 H185665 9.977 8.129 9.761 -0.2952 1.7654 -0.3911 8052TIP3 H285666 9.841 8.144 9.826 -0.4720 -0.8073 -0.0488 8053TIP3 OH285667 0.787 8.381 9.657 0.2401 0.2950 0.1550 8053TIP3 H185668 0.780 8.449 9.724 0.1810 0.8323 -0.3892 8053TIP3 H285669 0.877 8.349 9.663 0.2964 0.4922 0.3522 8054TIP3 OH285670 3.207 6.669 9.742 0.2680 0.6638 0.2674 8054TIP3 H185671 3.293 6.675 9.701 0.3205 0.4493 0.3461 8054TIP3 H285672 3.222 6.690 9.834 0.4929 -0.8724 0.5919 8055TIP3 OH285673 10.597 0.531 1.464 0.2206 0.5680 0.9008 8055TIP3 H185674 10.608 0.460 1.401 0.7964 0.2013 1.4046 8055TIP3 H285675 10.568 0.488 1.544 -0.7082 1.0586 0.8423 8056TIP3 OH285676 6.800 11.443 9.883 -0.2198 0.9856 0.3991 8056TIP3 H185677 6.712 11.407 9.896 -0.1827 0.6959 -0.1346 8056TIP3 H285678 6.858 11.375 9.917 -0.2229 1.8304 2.2561 8057TIP3 OH285679 4.862 3.555 1.394 -0.1770 -0.3267 -0.0112 8057TIP3 H185680 4.795 3.548 1.326 0.9543 0.8491 -1.3124 8057TIP3 H285681 4.944 3.541 1.348 0.6046 0.0548 1.2121 8058TIP3 OH285682 4.278 7.252 10.016 -0.2005 -0.6648 -0.3695 8058TIP3 H185683 4.349 7.191 9.996 1.0726 0.2336 1.1774 8058TIP3 H285684 4.203 7.195 10.035 0.4762 -1.6909 -0.6704 8059TIP3 OH285685 10.353 9.509 2.508 -0.3199 0.0131 0.3141 8059TIP3 H185686 10.271 9.511 2.458 0.6363 0.8471 -1.2870 8059TIP3 H285687 10.422 9.508 2.442 1.0079 0.5451 1.6217 8060TIP3 OH285688 4.533 1.791 10.969 -0.0688 0.1908 0.1985 8060TIP3 H185689 4.476 1.741 11.027 -0.6128 -0.0599 -0.5377 8060TIP3 H285690 4.474 1.842 10.914 0.2208 -1.9609 -2.2990 8061TIP3 OH285691 12.042 4.866 6.925 0.0224 -0.1189 -0.0457 8061TIP3 H185692 12.053 4.959 6.904 0.8074 -0.1053 0.3797 8061TIP3 H285693 12.132 4.831 6.927 -0.2135 -0.7186 0.5334 8062TIP3 OH285694 8.785 5.209 2.941 0.4265 0.5806 -0.7143 8062TIP3 H185695 8.789 5.294 2.896 0.0333 1.5441 1.0072 8062TIP3 H285696 8.692 5.189 2.945 0.3614 1.0592 0.6180 8063TIP3 OH285697 1.232 1.799 8.883 -0.1394 0.2154 -0.1469 8063TIP3 H185698 1.150 1.839 8.855 0.4451 0.2574 -1.9453 8063TIP3 H285699 1.299 1.847 8.835 0.7070 -1.7058 -1.0130 8064TIP3 OH285700 0.608 10.897 1.762 0.0889 0.4761 0.7416 8064TIP3 H185701 0.545 10.938 1.702 0.7812 -0.2123 -0.5016 8064TIP3 H285702 0.693 10.924 1.729 0.5313 -1.0892 0.5056 8065TIP3 OH285703 5.142 7.923 10.421 -0.2739 -0.1237 -0.5744 8065TIP3 H185704 5.165 7.834 10.446 -0.7863 -0.3710 -0.9463 8065TIP3 H285705 5.208 7.978 10.463 -0.6776 -0.5730 0.6971 8066TIP3 OH285706 11.641 5.629 8.958 -0.7067 0.1629 0.1928 8066TIP3 H185707 11.591 5.627 9.040 1.5303 -1.7219 1.6387 8066TIP3 H285708 11.717 5.684 8.977 -0.5922 0.4016 -0.8959 8067TIP3 OH285709 0.065 3.825 1.374 0.6564 -0.4717 0.1246 8067TIP3 H185710 0.129 3.764 1.338 0.0902 -0.9190 -0.1377 8067TIP3 H285711 0.083 3.907 1.329 1.3844 -0.4513 0.4370 8068TIP3 OH285712 10.735 5.253 7.553 -0.2860 -0.3802 -0.0298 8068TIP3 H185713 10.760 5.272 7.644 -0.5983 0.9926 -0.1992 8068TIP3 H285714 10.659 5.196 7.561 -1.8592 1.6678 0.6914 8069TIP3 OH285715 8.167 4.019 0.738 -0.1775 -0.0965 -0.4496 8069TIP3 H185716 8.094 4.014 0.800 0.8516 -0.0202 0.8248 8069TIP3 H285717 8.127 4.043 0.655 -1.5694 0.1855 0.2749 8070TIP3 OH285718 5.540 6.416 11.060 0.4949 0.0664 -0.1756 8070TIP3 H185719 5.481 6.362 11.008 0.2951 -1.1887 1.2852 8070TIP3 H285720 5.609 6.357 0.019 0.9580 0.8601 0.4108 8071TIP3 OH285721 1.775 1.039 1.081 -0.1447 -0.0452 -0.3404 8071TIP3 H185722 1.760 0.963 1.024 0.7559 1.5242 -2.8508 8071TIP3 H285723 1.856 1.019 1.127 0.6069 -0.2729 -1.6924 8072TIP3 OH285724 0.480 6.766 0.683 -0.1378 -0.6116 0.5913 8072TIP3 H185725 0.428 6.835 0.725 0.1497 -0.8009 1.2797 8072TIP3 H285726 0.483 6.791 0.591 -0.2643 0.1592 0.7862 8073TIP3 OH285727 7.495 10.619 9.973 0.4141 0.1697 0.0068 8073TIP3 H185728 7.489 10.696 9.916 0.2762 0.9338 1.0183 8073TIP3 H285729 7.568 10.638 10.031 0.3334 -0.4374 0.3174 8074TIP3 OH285730 2.880 0.566 0.213 0.5024 -0.3509 0.4909 8074TIP3 H185731 2.934 0.583 0.136 1.9702 -0.7547 1.3693 8074TIP3 H285732 2.812 0.633 0.210 -0.4805 -1.3469 -1.9841 8075TIP3 OH285733 3.780 4.358 1.395 -0.3703 0.1352 -0.2012 8075TIP3 H185734 3.776 4.295 1.467 -1.0333 0.0129 -0.3367 8075TIP3 H285735 3.806 4.440 1.437 -0.6119 0.0312 0.1630 8076TIP3 OH285736 10.555 6.535 1.718 0.8750 -0.5473 0.2397 8076TIP3 H185737 10.618 6.510 1.786 1.7414 2.4021 0.6270 8076TIP3 H285738 10.484 6.577 1.766 1.5985 1.7752 -0.5759 8077TIP3 OH285739 5.680 2.261 3.389 0.0030 -0.0746 0.3023 8077TIP3 H185740 5.695 2.294 3.300 1.5457 0.1766 0.6330 8077TIP3 H285741 5.756 2.206 3.408 -0.7601 -0.8721 1.1326 8078TIP3 OH285742 9.590 8.446 8.710 0.1486 0.2425 -0.3721 8078TIP3 H185743 9.546 8.434 8.626 0.8428 0.2220 -0.7476 8078TIP3 H285744 9.546 8.520 8.751 0.6234 1.0673 -1.3253 8079TIP3 OH285745 11.107 6.177 1.074 -0.4358 -0.2645 0.4133 8079TIP3 H185746 11.077 6.242 1.011 1.9359 2.2532 1.6814 8079TIP3 H285747 11.030 6.121 1.088 -1.8402 0.6469 -2.6344 8080TIP3 OH285748 0.485 9.453 9.753 -0.2630 -0.1247 0.5283 8080TIP3 H185749 0.507 9.511 9.680 -1.4491 -2.6344 -2.0146 8080TIP3 H285750 0.407 9.493 9.791 1.1675 1.9720 1.4256 8081TIP3 OH285751 1.542 0.024 9.672 0.0570 -0.2197 -0.0451 8081TIP3 H185752 1.617 0.058 9.622 0.1995 -1.1715 -0.4886 8081TIP3 H285753 1.513 0.099 9.725 0.9752 0.3175 -0.2793 8082TIP3 OH285754 11.688 2.235 2.154 -0.0320 -0.7281 -0.4076 8082TIP3 H185755 11.645 2.316 2.126 -0.6308 -0.6826 0.5582 8082TIP3 H285756 11.762 2.264 2.208 -2.0969 -0.7021 2.7098 8083TIP3 OH285757 5.933 2.267 1.863 0.6738 -0.4023 0.0951 8083TIP3 H185758 5.867 2.218 1.814 0.9547 1.6257 -2.5643 8083TIP3 H285759 6.014 2.255 1.813 1.8556 -0.9304 1.9990 8084TIP3 OH285760 0.900 3.898 1.536 0.1564 0.1090 0.3120 8084TIP3 H185761 0.859 3.931 1.456 -2.1435 -0.7855 1.0390 8084TIP3 H285762 0.926 3.977 1.584 0.2312 0.6804 -0.6435 8085TIP3 OH285763 4.970 10.045 1.764 -0.0463 -0.3436 0.2145 8085TIP3 H185764 5.011 10.028 1.679 -2.3022 1.2385 -1.2949 8085TIP3 H285765 4.908 9.973 1.776 0.6299 -0.8448 0.8138 8086TIP3 OH285766 2.068 10.207 1.304 -0.1752 0.2617 -0.0459 8086TIP3 H185767 2.037 10.288 1.344 -0.4843 0.4355 -0.6259 8086TIP3 H285768 2.038 10.138 1.364 -0.1689 0.5488 0.2944 8087TIP3 OH285769 8.863 9.342 9.975 -0.3784 -0.0778 -0.2375 8087TIP3 H185770 8.843 9.416 9.917 0.4225 0.5399 0.2605 8087TIP3 H285771 8.824 9.266 9.931 -0.0796 0.4324 -1.4173 8088TIP3 OH285772 1.218 7.071 7.999 -0.2404 0.4283 -0.2617 8088TIP3 H185773 1.131 7.110 8.002 -0.2195 0.5300 -0.8665 8088TIP3 H285774 1.277 7.141 8.026 -0.6404 -0.7807 4.6636 8089TIP3 OH285775 0.156 0.630 2.355 -0.4447 -0.1093 -0.5327 8089TIP3 H185776 0.097 0.705 2.367 0.0261 0.2463 -0.4315 8089TIP3 H285777 0.214 0.633 2.431 -0.2759 -0.4390 -0.6495 8090TIP3 OH285778 5.277 1.004 10.433 -0.0184 -0.2258 -0.1509 8090TIP3 H185779 5.305 0.957 10.511 -0.0607 -1.4774 -0.8579 8090TIP3 H285780 5.185 1.025 10.450 0.2138 0.3203 0.4932 8091TIP3 OH285781 10.179 9.238 10.991 -0.3155 0.0353 0.3815 8091TIP3 H185782 10.246 9.290 11.036 0.0984 0.3678 -0.5913 8091TIP3 H285783 10.103 9.244 11.048 0.0172 0.9327 0.7590 8092TIP3 OH285784 5.945 5.918 2.260 0.0664 0.0226 0.9380 8092TIP3 H185785 5.940 5.970 2.180 3.6448 0.0173 0.5341 8092TIP3 H285786 5.925 5.979 2.330 0.6103 1.0337 0.2357 8093TIP3 OH285787 1.573 9.979 10.647 -0.3737 -0.1214 -0.0742 8093TIP3 H185788 1.515 10.049 10.616 -0.4176 0.7389 1.8224 8093TIP3 H285789 1.609 10.012 10.729 -0.5001 -2.3917 0.9758 8094TIP3 OH285790 4.619 11.908 8.831 0.3071 -0.0912 0.2776 8094TIP3 H185791 4.596 11.998 8.852 2.1872 0.7178 -0.8351 8094TIP3 H285792 4.711 11.900 8.858 0.4151 -1.4154 -0.4012 8095TIP3 OH285793 6.065 6.034 2.991 -0.0047 -0.8481 0.0038 8095TIP3 H185794 6.106 6.062 3.073 0.2076 -1.1672 0.0089 8095TIP3 H285795 6.129 6.055 2.923 -0.4138 -0.0633 -0.1463 8096TIP3 OH285796 7.520 5.606 0.479 -0.3955 -0.2851 -0.2964 8096TIP3 H185797 7.433 5.582 0.511 0.3404 -0.8352 1.4274 8096TIP3 H285798 7.531 5.698 0.504 -0.1011 -0.5115 0.4470 8097TIP3 OH285799 8.831 2.251 10.922 0.1460 1.2448 -0.6515 8097TIP3 H185800 8.841 2.258 11.017 0.5980 1.1439 -0.6908 8097TIP3 H285801 8.767 2.181 10.910 1.5039 -0.0719 -0.4621 8098TIP3 OH285802 9.050 4.476 10.956 0.0566 0.0191 -0.7776 8098TIP3 H185803 8.977 4.423 10.922 1.5505 -1.9560 -1.0837 8098TIP3 H285804 9.092 4.512 10.878 1.7458 -2.1496 -0.9632 8099TIP3 OH285805 1.415 1.854 3.931 -0.6620 0.0822 -0.0190 8099TIP3 H185806 1.422 1.824 4.022 1.2175 -0.6822 -0.3758 8099TIP3 H285807 1.418 1.949 3.938 1.8809 0.0279 0.6341 8100TIP3 OH285808 9.925 2.475 0.248 -0.7846 0.0362 -0.1825 8100TIP3 H185809 9.894 2.534 0.179 0.0237 1.3573 0.5440 8100TIP3 H285810 9.889 2.389 0.224 -0.4686 0.4357 -2.2748 8101TIP3 OH285811 11.767 2.135 1.057 0.2190 -0.4833 0.6169 8101TIP3 H185812 11.798 2.045 1.046 0.3619 -0.2369 -1.2671 8101TIP3 H285813 11.780 2.153 1.150 1.1126 -2.0730 0.8435 8102TIP3 OH285814 6.930 0.567 3.317 0.1556 -0.7202 0.5517 8102TIP3 H185815 6.889 0.577 3.231 2.0307 -0.4049 -0.3643 8102TIP3 H285816 6.870 0.511 3.366 -1.7964 0.4759 -0.3594 8103TIP3 OH285817 4.405 4.041 1.930 -0.1457 -0.1666 0.0122 8103TIP3 H185818 4.442 4.030 1.843 4.2645 1.7932 1.3608 8103TIP3 H285819 4.336 4.106 1.919 -0.2655 -0.5829 -2.0735 8104TIP3 OH285820 5.653 1.879 9.019 -0.2042 -0.6969 -0.2504 8104TIP3 H185821 5.676 1.796 8.976 1.1052 -0.7542 0.5181 8104TIP3 H285822 5.684 1.869 9.109 -2.1085 -0.2390 0.5093 8105TIP3 OH285823 9.616 7.154 2.839 0.7844 0.9769 0.7119 8105TIP3 H185824 9.627 7.178 2.931 1.7336 0.0970 0.8486 8105TIP3 H285825 9.560 7.076 2.842 0.2395 1.3584 0.4930 8106TIP3 OH285826 2.010 3.821 8.065 -0.3487 -0.3759 0.5083 8106TIP3 H185827 2.080 3.821 7.998 -0.4512 1.1121 0.3717 8106TIP3 H285828 2.024 3.740 8.114 1.0000 -0.4898 -0.0187 8107TIP3 OH285829 9.265 10.689 2.172 0.6786 -0.4374 -0.3861 8107TIP3 H185830 9.267 10.600 2.136 1.1843 -0.3515 -0.5902 8107TIP3 H285831 9.305 10.680 2.259 -0.3443 -0.6086 0.0782 8108TIP3 OH285832 10.297 2.070 3.330 -0.0564 -0.5437 0.1889 8108TIP3 H185833 10.342 1.991 3.302 -0.3145 -0.8128 0.5207 8108TIP3 H285834 10.230 2.039 3.391 -0.5092 -0.1213 -0.0851 8109TIP3 OH285835 10.579 10.513 9.077 0.6151 -0.0478 0.1281 8109TIP3 H185836 10.543 10.600 9.093 0.2415 -0.3361 0.8931 8109TIP3 H285837 10.504 10.462 9.046 0.4266 -0.5664 1.4109 8110TIP3 OH285838 2.412 11.193 9.169 0.4528 0.4998 0.1088 8110TIP3 H185839 2.330 11.153 9.139 -1.0287 2.3239 1.4819 8110TIP3 H285840 2.451 11.231 9.090 1.1350 -2.1630 -0.9518 8111TIP3 OH285841 10.608 3.181 8.740 -0.6351 -0.2449 -0.0259 8111TIP3 H185842 10.701 3.160 8.737 -0.5734 -0.2531 1.3095 8111TIP3 H285843 10.601 3.264 8.692 0.1450 0.0189 0.3012 8112TIP3 OH285844 1.826 2.803 2.127 -0.0377 -0.5132 0.0571 8112TIP3 H185845 1.739 2.788 2.163 0.4273 -0.5117 1.2111 8112TIP3 H285846 1.885 2.794 2.201 0.7995 1.2174 -0.3577 8113TIP3 OH285847 12.042 9.563 10.175 -0.6678 0.1437 -0.0385 8113TIP3 H185848 12.010 9.529 10.092 0.9072 -0.5298 -0.3990 8113TIP3 H285849 12.089 9.490 10.215 2.3112 1.6357 -0.5655 8114TIP3 OH285850 6.474 12.160 1.176 -0.3621 -0.1008 -0.1669 8114TIP3 H185851 6.490 0.019 1.085 3.7737 -2.4882 -0.4045 8114TIP3 H285852 6.469 0.074 1.224 -0.3050 1.2167 -2.2595 8115TIP3 OH285853 6.325 9.237 8.993 0.5366 0.0624 -0.3838 8115TIP3 H185854 6.378 9.274 9.063 -0.0381 1.8499 -0.8505 8115TIP3 H285855 6.289 9.313 8.947 -0.2774 -1.0794 -1.7181 8116TIP3 OH285856 10.023 1.192 8.224 -0.5107 0.5920 -0.3177 8116TIP3 H185857 9.987 1.104 8.234 -1.0849 0.9468 0.9283 8116TIP3 H285858 9.965 1.235 8.161 -0.2635 0.1223 -0.8849 8117TIP3 OH285859 0.280 10.263 11.052 0.1767 -0.8089 0.2614 8117TIP3 H185860 0.282 10.205 10.976 -1.4425 1.1665 -1.4215 8117TIP3 H285861 0.344 10.331 11.032 -0.6525 0.0294 0.3645 8118TIP3 OH285862 5.703 6.741 8.947 0.0780 0.0819 0.1117 8118TIP3 H185863 5.746 6.782 8.872 -0.2790 -0.1008 -0.1951 8118TIP3 H285864 5.761 6.759 9.020 1.3673 -1.2833 -0.5198 8119TIP3 OH285865 2.692 0.319 7.654 -1.1657 -0.0171 0.1592 8119TIP3 H185866 2.672 0.385 7.721 -2.6044 -0.6792 0.4147 8119TIP3 H285867 2.735 0.248 7.702 -0.8999 0.1227 0.1290 8120TIP3 OH285868 10.756 11.428 8.377 -0.2441 0.7434 -0.3719 8120TIP3 H185869 10.764 11.367 8.450 -2.3262 0.7111 -0.1056 8120TIP3 H285870 10.714 11.378 8.307 -1.1668 1.6187 -0.4624 8121TIP3 OH285871 5.717 3.230 11.010 -0.0239 -0.3639 -0.5985 8121TIP3 H185872 5.674 3.307 11.048 -0.6969 -0.5145 -1.0488 8121TIP3 H285873 5.650 3.162 11.012 0.1001 -0.5219 -1.5756 8122TIP3 OH285874 11.042 1.516 2.724 -0.5664 -0.8400 0.1847 8122TIP3 H185875 11.009 1.426 2.718 0.5899 -1.1598 -2.4559 8122TIP3 H285876 11.029 1.553 2.637 -0.5796 1.4371 1.0919 8123TIP3 OH285877 9.332 6.749 9.812 0.3164 -0.3227 -0.2695 8123TIP3 H185878 9.327 6.678 9.748 -0.2321 0.4438 -1.0994 8123TIP3 H285879 9.243 6.756 9.848 0.6720 -0.8914 0.7437 8124TIP3 OH285880 8.577 10.951 0.422 0.1018 0.1839 -0.5101 8124TIP3 H185881 8.631 10.901 0.483 0.5191 0.0949 -0.9442 8124TIP3 H285882 8.491 10.955 0.463 0.0725 -0.8605 -0.4511 8125TIP3 OH285883 7.058 3.669 3.117 -0.0551 0.3100 -0.5192 8125TIP3 H185884 6.987 3.720 3.078 -0.0585 2.0467 1.5992 8125TIP3 H285885 7.019 3.629 3.194 0.7073 -0.6145 -0.5921 8126TIP3 OH285886 11.959 2.723 7.936 0.1547 0.2379 -0.0684 8126TIP3 H185887 12.045 2.746 7.904 1.0972 -1.2559 1.2141 8126TIP3 H285888 11.969 2.633 7.968 -1.7000 0.2677 0.7196 8127TIP3 OH285889 6.670 11.308 1.951 0.3281 0.2604 0.5818 8127TIP3 H185890 6.595 11.250 1.965 0.0523 0.0732 -1.4066 8127TIP3 H285891 6.718 11.268 1.880 1.1333 1.5330 0.3806 8128TIP3 OH285892 6.448 6.304 0.956 -0.2822 -0.4913 0.1692 8128TIP3 H185893 6.389 6.376 0.937 -0.0919 -0.5358 -0.6408 8128TIP3 H285894 6.391 6.235 0.991 -0.3968 0.1995 1.4243 8129TIP3 OH285895 4.885 3.124 10.524 0.5015 0.8663 0.3806 8129TIP3 H185896 4.920 3.190 10.463 -0.5544 1.0809 -0.0253 8129TIP3 H285897 4.920 3.149 10.609 1.9463 0.6091 -0.0999 8130TIP3 OH285898 1.592 5.090 7.623 -0.1533 0.1483 0.0235 8130TIP3 H185899 1.510 5.082 7.673 -1.5211 -2.0723 -2.3496 8130TIP3 H285900 1.660 5.070 7.687 -1.7045 -1.1258 1.3795 8131TIP3 OH285901 2.418 5.920 2.607 -0.3899 -0.4628 0.3872 8131TIP3 H185902 2.358 5.851 2.579 -2.2209 1.1208 0.1951 8131TIP3 H285903 2.395 5.935 2.699 -0.9334 0.7570 0.0671 8132TIP3 OH285904 3.076 3.342 1.912 -0.0810 0.3808 0.9495 8132TIP3 H185905 3.046 3.432 1.928 0.2147 0.3235 1.8511 8132TIP3 H285906 3.170 3.345 1.924 0.0944 0.1864 -0.1992 8133TIP3 OH285907 10.479 6.648 7.791 0.6715 -0.0666 0.3039 8133TIP3 H185908 10.510 6.686 7.708 -0.6991 -2.3476 -1.3590 8133TIP3 H285909 10.560 6.631 7.840 1.5880 0.5950 -0.8915 8134TIP3 OH285910 10.303 8.186 10.896 0.1476 -0.3238 -0.1352 8134TIP3 H185911 10.367 8.246 10.934 -0.4165 -0.0132 0.3526 8134TIP3 H285912 10.309 8.107 10.949 1.6658 -1.1421 -1.4562 8135TIP3 OH285913 1.178 9.562 10.142 -0.0063 0.5330 0.4067 8135TIP3 H185914 1.173 9.496 10.073 0.6694 1.3309 -0.4218 8135TIP3 H285915 1.241 9.528 10.205 1.1160 0.8332 -0.5302 8136TIP3 OH285916 5.268 3.606 9.104 0.7467 -0.1434 -0.3583 8136TIP3 H185917 5.270 3.694 9.140 0.2343 -0.7296 1.2048 8136TIP3 H285918 5.361 3.583 9.094 0.9685 -0.2785 1.5433 8137TIP3 OH285919 1.494 2.603 3.442 0.6832 0.2540 -0.0921 8137TIP3 H185920 1.490 2.513 3.477 -0.4193 0.5637 0.6208 8137TIP3 H285921 1.553 2.649 3.502 1.0885 0.0605 -0.3392 8138TIP3 OH285922 5.205 4.549 9.914 -0.2136 0.2774 0.0185 8138TIP3 H185923 5.162 4.492 9.851 -0.1954 2.4243 -2.1148 8138TIP3 H285924 5.283 4.581 9.869 1.5028 -0.4031 2.3068 8139TIP3 OH285925 4.023 0.033 10.119 -0.0133 -0.2371 0.0606 8139TIP3 H185926 4.088 12.154 10.171 -0.1199 0.5405 0.9238 8139TIP3 H285927 4.073 0.101 10.073 -0.2467 0.5818 0.9929 8140TIP3 OH285928 1.739 8.608 2.905 0.1001 -0.1928 0.1846 8140TIP3 H185929 1.756 8.653 2.822 1.7566 -1.0962 -0.0195 8140TIP3 H285930 1.648 8.627 2.924 -0.1467 0.5750 -1.5217 8141TIP3 OH285931 4.883 8.598 2.453 0.0295 -0.0445 0.4396 8141TIP3 H185932 4.893 8.656 2.378 -1.4176 1.5227 1.3802 8141TIP3 H285933 4.824 8.529 2.423 -0.9715 0.8648 0.2624 8142TIP3 OH285934 9.793 9.626 7.167 0.4004 -0.7302 0.1813 8142TIP3 H185935 9.812 9.535 7.144 -2.1500 -1.2025 -0.3451 8142TIP3 H285936 9.768 9.622 7.259 1.7096 -0.2820 0.5806 8143TIP3 OH285937 5.521 6.248 0.273 0.1845 0.0012 -0.0824 8143TIP3 H185938 5.489 6.328 0.315 2.7871 0.3462 1.4738 8143TIP3 H285939 5.584 6.279 0.208 1.2150 -0.7453 0.5329 8144TIP3 OH285940 4.524 3.687 1.382 0.2172 0.2061 -0.1127 8144TIP3 H185941 4.553 3.702 1.292 -0.7297 1.0073 -0.2946 8144TIP3 H285942 4.496 3.595 1.382 1.0080 -0.0498 -0.4001 8145TIP3 OH285943 6.897 5.911 10.734 0.2163 -0.5063 -0.3580 8145TIP3 H185944 6.979 5.897 10.782 1.3371 0.3535 -1.9405 8145TIP3 H285945 6.924 5.924 10.643 -1.1628 4.4159 -0.3661 8146TIP3 OH285946 1.649 11.071 10.082 0.4279 0.1174 -0.2430 8146TIP3 H185947 1.659 10.978 10.105 -0.8557 0.0623 0.1497 8146TIP3 H285948 1.739 11.101 10.066 0.9994 -0.8596 0.9187 8147TIP3 OH285949 10.014 0.474 10.695 0.3015 0.4294 -0.1609 8147TIP3 H185950 9.944 0.487 10.631 0.6975 0.3938 -0.6102 8147TIP3 H285951 10.002 0.545 10.758 0.2042 0.7604 -0.5469 8148TIP3 OH285952 2.023 3.725 0.069 0.0098 0.0800 -0.2458 8148TIP3 H185953 2.101 3.777 0.047 -1.1343 1.3526 -1.5122 8148TIP3 H285954 1.964 3.738 11.063 -0.7414 -2.3008 -0.1575 8149TIP3 OH285955 2.237 6.126 0.057 -0.1352 -0.3810 -0.3501 8149TIP3 H185956 2.169 6.090 0.115 1.3252 -2.1211 0.3851 8149TIP3 H285957 2.192 6.194 0.008 -2.4675 -1.5493 -0.0103 8150TIP3 OH285958 12.160 4.702 3.262 0.4279 0.9164 -0.2544 8150TIP3 H185959 12.151 4.692 3.168 -0.6218 0.4001 -0.1161 8150TIP3 H285960 0.023 4.792 3.274 1.9190 0.5465 -1.1442 8151TIP3 OH285961 7.129 6.979 10.090 -0.3709 0.1591 0.3761 8151TIP3 H185962 7.082 6.916 10.034 -1.6380 3.7736 -3.0627 8151TIP3 H285963 7.207 7.002 10.041 -0.7397 2.3876 0.7489 8152TIP3 OH285964 4.472 1.725 1.793 0.4045 -0.2095 -0.8508 8152TIP3 H185965 4.421 1.751 1.716 0.7552 2.0035 -0.3857 8152TIP3 H285966 4.563 1.737 1.767 0.5231 0.7606 -0.0518 8153TIP3 OH285967 1.059 7.322 0.958 0.1064 -0.4058 0.3096 8153TIP3 H185968 1.004 7.401 0.966 0.4274 -0.2237 0.7352 8153TIP3 H285969 1.115 7.324 1.035 -0.3724 -1.4377 0.6994 8154TIP3 OH285970 6.176 4.040 8.960 0.3019 0.1037 0.4498 8154TIP3 H185971 6.091 4.083 8.962 -0.9689 -2.2321 0.3884 8154TIP3 H285972 6.215 4.059 9.045 -0.8359 0.1688 0.9647 8155TIP3 OH285973 0.236 9.611 9.306 -0.1508 -0.3731 0.5557 8155TIP3 H185974 0.306 9.631 9.243 -0.3598 -0.0716 0.4163 8155TIP3 H285975 0.195 9.696 9.323 -0.9466 -0.6570 0.0876 8156TIP3 OH285976 9.845 4.069 7.232 -0.3747 -0.0582 0.0498 8156TIP3 H185977 9.832 3.979 7.200 0.8595 0.2365 -1.4187 8156TIP3 H285978 9.759 4.094 7.267 -0.9050 -1.5952 -0.0468 8157TIP3 OH285979 4.626 7.183 0.558 -0.5954 0.7638 -0.3419 8157TIP3 H185980 4.581 7.099 0.566 -0.3144 0.7037 0.6664 8157TIP3 H285981 4.719 7.161 0.558 -0.5217 1.0695 -0.1716 8158TIP3 OH285982 7.373 10.273 2.881 -0.5357 -0.1707 -0.2566 8158TIP3 H185983 7.431 10.208 2.841 0.0096 -1.5872 2.5832 8158TIP3 H285984 7.334 10.319 2.806 0.1041 -2.8053 -2.3820 8159TIP3 OH285985 8.402 8.784 8.926 0.3534 0.1086 0.0500 8159TIP3 H185986 8.380 8.830 9.007 -1.6446 -0.5747 -0.0435 8159TIP3 H285987 8.480 8.733 8.948 -0.3913 -0.3895 1.6794 8160TIP3 OH285988 3.412 0.062 3.154 -0.1617 0.0237 0.8683 8160TIP3 H185989 3.325 0.103 3.150 -0.3616 -0.2078 2.2545 8160TIP3 H285990 3.417 0.010 3.074 0.7327 3.8174 -1.7930 8161TIP3 OH285991 9.572 10.022 9.108 -0.2098 0.0561 0.3838 8161TIP3 H185992 9.629 9.947 9.124 1.0840 0.4010 -2.1136 8161TIP3 H285993 9.603 10.089 9.168 0.1204 -0.6593 1.0348 8162TIP3 OH285994 3.901 7.149 9.245 -0.5273 0.1011 -0.0297 8162TIP3 H185995 3.873 7.068 9.286 3.7857 -1.6095 0.1061 8162TIP3 H285996 3.889 7.135 9.151 0.7533 -1.0414 -0.0529 8163TIP3 OH285997 8.109 5.960 7.813 -0.0881 -0.2995 0.1007 8163TIP3 H185998 8.138 5.905 7.740 0.8411 0.5125 -0.1826 8163TIP3 H285999 8.043 5.909 7.858 -1.8689 -0.2379 -2.2351 8164TIP3 OH286000 5.624 11.431 1.945 0.1461 -0.2962 -0.2278 8164TIP3 H186001 5.692 11.442 1.879 0.6935 -1.0407 0.1986 8164TIP3 H286002 5.595 11.340 1.935 0.4784 -0.5273 0.7722 8165TIP3 OH286003 0.226 0.284 10.922 0.1587 0.6230 0.0651 8165TIP3 H186004 0.203 0.233 10.844 0.4083 -0.1451 0.4889 8165TIP3 H286005 0.296 0.234 10.964 -1.3245 -0.0480 1.8810 8166TIP3 OH286006 8.881 11.230 9.447 -0.2699 -0.0709 -0.1315 8166TIP3 H186007 8.867 11.136 9.434 1.3158 -0.2233 -1.1344 8166TIP3 H286008 8.947 11.253 9.381 -0.6350 1.7541 0.0939 8167TIP3 OH286009 5.064 2.157 9.572 0.2373 0.3249 -0.0990 8167TIP3 H186010 5.089 2.068 9.598 0.5325 0.2990 -0.4813 8167TIP3 H286011 5.007 2.186 9.644 1.1115 0.2852 0.6315 8168TIP3 OH286012 1.466 2.113 1.277 -0.3586 0.1913 -0.5093 8168TIP3 H186013 1.496 2.139 1.364 -0.5812 1.2018 -0.7141 8168TIP3 H286014 1.451 2.196 1.232 1.4061 -0.2772 -2.1081 8169TIP3 OH286015 6.935 9.606 10.827 -0.0708 -0.1452 0.2918 8169TIP3 H186016 6.919 9.697 10.804 0.3914 -0.3398 -0.8289 8169TIP3 H286017 6.885 9.556 10.762 1.0128 -0.7059 -0.1195 8170TIP3 OH286018 9.547 0.966 3.069 -0.1105 0.1057 0.7606 8170TIP3 H186019 9.491 1.041 3.050 0.5153 0.3155 -0.2998 8170TIP3 H286020 9.606 0.998 3.137 -1.1403 -0.0721 1.7824 8171TIP3 OH286021 10.998 6.656 7.316 -0.0435 0.9698 -0.8141 8171TIP3 H186022 10.906 6.634 7.328 -0.0000 1.0468 -0.3225 8171TIP3 H286023 10.998 6.748 7.289 -0.0796 1.1629 -0.1706 8172TIP3 OH286024 7.609 4.208 1.144 0.2195 -0.5311 0.6616 8172TIP3 H186025 7.620 4.184 1.052 -0.5758 1.8533 -0.1323 8172TIP3 H286026 7.529 4.260 1.146 0.9098 0.5447 2.4900 8173TIP3 OH286027 6.110 4.956 0.913 0.0158 -0.3247 0.0925 8173TIP3 H186028 6.136 4.957 1.005 0.4957 -1.9507 0.0179 8173TIP3 H286029 6.165 4.888 0.874 -0.3154 0.2036 -1.3594 8174TIP3 OH286030 8.083 1.476 10.453 0.2113 0.1029 0.3748 8174TIP3 H186031 8.091 1.420 10.376 -0.2067 -1.3565 1.3609 8174TIP3 H286032 8.002 1.448 10.495 -0.2911 1.8176 0.6330 8175TIP3 OH286033 8.999 0.737 9.175 -1.2152 -0.1640 0.0513 8175TIP3 H186034 8.959 0.719 9.091 0.3265 -3.1438 -0.1744 8175TIP3 H286035 8.938 0.702 9.240 -1.4068 0.1519 0.0422 8176TIP3 OH286036 5.126 0.475 10.418 0.0679 0.0892 0.2425 8176TIP3 H186037 5.197 0.516 10.368 0.5849 -0.9772 0.0721 8176TIP3 H286038 5.142 0.500 10.509 1.1010 -0.7374 0.3039 8177TIP3 OH286039 7.400 4.196 8.440 0.1436 0.0484 -0.2841 8177TIP3 H186040 7.440 4.276 8.406 -0.1242 0.6387 0.7421 8177TIP3 H286041 7.364 4.222 8.525 -1.0021 -0.8624 -0.4688 8178TIP3 OH286042 11.086 6.394 1.455 0.4867 0.2663 -0.2505 8178TIP3 H186043 11.093 6.472 1.510 0.5015 -0.3203 0.5959 8178TIP3 H286044 10.994 6.390 1.430 0.2350 -0.0691 0.6654 8179TIP3 OH286045 9.491 11.547 9.643 0.4032 0.4892 0.0091 8179TIP3 H186046 9.541 11.500 9.576 0.4253 0.1633 0.2509 8179TIP3 H286047 9.413 11.577 9.597 -0.7005 -1.6732 0.3143 8180TIP3 OH286048 0.452 9.555 0.439 -0.3368 -0.1731 0.8708 8180TIP3 H186049 0.524 9.580 0.497 -0.4964 -0.4471 1.1923 8180TIP3 H286050 0.448 9.625 0.374 -0.4094 0.3345 1.4189 8181TIP3 OH286051 7.511 7.625 7.937 -0.1045 0.3629 -0.7783 8181TIP3 H186052 7.494 7.719 7.931 1.9140 0.8138 -0.2778 8181TIP3 H286053 7.472 7.598 8.020 2.2185 1.5457 0.8124 8182TIP3 OH286054 2.169 10.111 8.935 -0.4937 -0.1264 0.0217 8182TIP3 H186055 2.178 10.028 8.982 -0.3282 0.2641 0.6943 8182TIP3 H286056 2.259 10.137 8.915 -0.5698 -0.3572 -0.6440 8183TIP3 OH286057 4.502 1.576 1.457 -0.1017 -0.2537 0.2540 8183TIP3 H186058 4.456 1.507 1.505 -1.2290 0.5279 0.3320 8183TIP3 H286059 4.462 1.658 1.487 1.4677 0.4808 0.4503 8184TIP3 OH286060 6.816 12.151 1.782 0.2784 -0.2539 0.2046 8184TIP3 H186061 6.722 12.135 1.772 0.4253 -0.1560 -1.6735 8184TIP3 H286062 6.845 0.011 1.695 1.9311 0.3605 0.9181 8185TIP3 OH286063 1.525 6.264 2.866 -0.1789 0.2322 -0.0293 8185TIP3 H186064 1.597 6.201 2.874 -1.2683 -0.8547 1.8111 8185TIP3 H286065 1.557 6.342 2.912 0.1826 0.0868 -0.0277 8186TIP3 OH286066 11.077 8.066 1.663 -0.0136 -0.1015 0.2895 8186TIP3 H186067 11.145 8.092 1.724 -1.2511 -0.5015 1.9056 8186TIP3 H286068 10.995 8.083 1.709 -1.0278 0.2774 -1.5533 8187TIP3 OH286069 7.204 8.727 10.936 0.3458 0.5898 0.3403 8187TIP3 H186070 7.299 8.735 10.936 0.4119 -0.0984 0.3372 8187TIP3 H286071 7.176 8.767 11.018 0.6568 0.6228 0.4300 8188TIP3 OH286072 3.110 11.737 0.974 -0.3589 0.3237 0.0213 8188TIP3 H186073 3.162 11.729 0.894 0.4094 0.2053 0.5316 8188TIP3 H286074 3.165 11.701 1.043 -1.4891 -0.7271 0.4278 8189TIP3 OH286075 2.500 5.325 0.614 -0.1754 -0.4506 0.2674 8189TIP3 H186076 2.416 5.327 0.660 -0.8338 -0.7839 -0.8982 8189TIP3 H286077 2.479 5.293 0.526 1.1108 -0.1479 -0.1696 8190TIP3 OH286078 11.677 4.833 7.627 0.0627 -0.0977 0.5428 8190TIP3 H186079 11.597 4.813 7.579 0.9746 -1.3487 -0.5239 8190TIP3 H286080 11.743 4.846 7.560 0.8549 0.5271 1.4187 8191TIP3 OH286081 9.404 8.617 0.158 0.6421 0.3327 -0.5987 8191TIP3 H186082 9.412 8.563 0.080 2.3502 0.0966 -0.3000 8191TIP3 H286083 9.350 8.691 0.130 1.2728 0.2902 -2.0445 8192TIP3 OH286084 1.820 1.084 0.742 0.1246 -0.8073 -0.4073 8192TIP3 H186085 1.834 1.028 0.818 -1.1654 -0.4725 0.0943 8192TIP3 H286086 1.743 1.048 0.698 0.2451 -0.3872 -0.9857 8193TIP3 OH286087 3.032 11.883 2.171 -0.6435 -0.4463 0.6653 8193TIP3 H186088 3.111 11.848 2.130 -0.2389 0.6453 0.4585 8193TIP3 H286089 3.017 11.827 2.247 0.2892 -0.7241 0.6604 8194TIP3 OH286090 8.718 10.049 8.201 0.5551 -0.2059 -0.2043 8194TIP3 H186091 8.800 10.074 8.244 0.8169 -2.4104 0.6931 8194TIP3 H286092 8.654 10.042 8.272 -0.8216 2.6453 -1.0179 8195TIP3 OH286093 10.732 9.198 2.157 0.4415 0.2059 0.1416 8195TIP3 H186094 10.709 9.253 2.082 -0.6137 -0.5018 -0.0877 8195TIP3 H286095 10.663 9.216 2.221 1.9950 1.7073 1.4494 8196TIP3 OH286096 6.210 3.890 9.950 0.2674 -0.2965 0.2688 8196TIP3 H186097 6.178 3.968 9.996 0.0955 -0.3155 0.1835 8196TIP3 H286098 6.247 3.835 10.019 -0.2318 -0.4462 0.4252 8197TIP3 OH286099 7.892 9.096 9.336 -0.0789 0.1028 -0.3872 8197TIP3 H186100 7.984 9.074 9.322 -0.1971 -0.3025 -0.5498 8197TIP3 H286101 7.865 9.141 9.256 -0.2909 -0.6854 -0.7764 8198TIP3 OH286102 10.311 6.447 10.711 0.3167 -0.0121 -0.2042 8198TIP3 H186103 10.221 6.416 10.725 0.3166 0.8246 2.0299 8198TIP3 H286104 10.342 6.396 10.637 -1.1919 -2.1036 0.5020 8199TIP3 OH286105 1.772 3.067 4.002 -0.7175 -0.2128 0.2995 8199TIP3 H186106 1.713 3.136 3.973 -3.2894 -1.3111 2.5118 8199TIP3 H286107 1.715 3.002 4.042 1.7798 -2.7447 0.0335 8200TIP3 OH286108 2.682 3.155 9.265 -0.0866 -0.2647 0.4680 8200TIP3 H186109 2.717 3.126 9.349 -0.1938 -1.1003 0.2419 8200TIP3 H286110 2.589 3.134 9.269 -0.1803 0.1156 0.3160 8201TIP3 OH286111 0.713 6.020 1.742 0.6627 0.3080 -0.8001 8201TIP3 H186112 0.708 6.082 1.815 1.4059 0.3044 -0.7377 8201TIP3 H286113 0.771 5.951 1.773 -0.2665 -0.5143 -0.8174 8202TIP3 OH286114 4.688 4.618 9.446 -0.4801 -0.2008 -0.6531 8202TIP3 H186115 4.744 4.672 9.390 1.0791 -0.3043 0.7085 8202TIP3 H286116 4.743 4.543 9.468 -0.7958 0.1243 1.4651 8203TIP3 OH286117 3.897 2.052 9.724 0.3824 0.3514 0.9247 8203TIP3 H186118 3.860 1.973 9.685 1.2064 1.1941 -1.7879 8203TIP3 H286119 3.841 2.123 9.691 -0.5667 0.9644 3.5983 8204TIP3 OH286120 0.116 0.713 1.289 -0.0816 0.3744 0.3134 8204TIP3 H186121 0.141 0.658 1.215 2.5445 -0.4855 1.7123 8204TIP3 H286122 0.025 0.738 1.271 0.7239 1.0771 -3.6610 8205TIP3 OH286123 10.156 12.133 7.548 0.1268 -0.6582 -0.1523 8205TIP3 H186124 10.189 12.048 7.519 0.0188 -0.6495 -0.3024 8205TIP3 H286125 10.156 0.018 7.468 -2.0715 -1.2135 -0.5794 8206TIP3 OH286126 0.578 8.743 9.673 0.7280 -0.8292 -0.3346 8206TIP3 H186127 0.519 8.802 9.627 0.7792 -0.9890 -0.6022 8206TIP3 H286128 0.523 8.670 9.702 0.1612 0.4186 2.0177 8207TIP3 OH286129 11.578 7.128 0.999 0.2572 -0.0355 -0.0424 8207TIP3 H186130 11.661 7.140 0.952 -0.5014 -0.0836 -1.4322 8207TIP3 H286131 11.516 7.183 0.952 -0.6151 -0.3333 0.7310 8208TIP3 OH286132 10.284 1.891 0.410 -0.6377 -0.1600 -0.3116 8208TIP3 H186133 10.368 1.854 0.380 -0.6035 -1.4640 1.2697 8208TIP3 H286134 10.244 1.820 0.460 -1.5520 1.3035 1.0863 8209TIP3 OH286135 1.625 10.014 7.936 -0.4458 0.2493 0.8635 8209TIP3 H186136 1.610 10.005 7.842 1.9056 -1.0030 0.5127 8209TIP3 H286137 1.595 9.932 7.974 -1.1155 0.6340 1.1878 8210TIP3 OH286138 5.035 4.352 0.139 -0.1216 -0.2835 -0.7667 8210TIP3 H186139 5.129 4.337 0.132 -0.1322 -0.0987 -1.3144 8210TIP3 H286140 5.027 4.444 0.164 -0.1286 -0.5760 0.3664 8211TIP3 OH286141 7.405 8.035 1.248 -0.0877 -0.1158 0.0061 8211TIP3 H186142 7.377 8.103 1.309 -0.4799 -1.1122 0.9580 8211TIP3 H286143 7.373 8.066 1.163 -0.4988 0.7526 0.4612 8212TIP3 OH286144 1.014 9.307 0.580 0.4366 -0.2322 -0.2594 8212TIP3 H186145 0.963 9.298 0.660 0.6716 -0.7348 -0.1597 8212TIP3 H286146 0.949 9.329 0.513 0.3327 0.8794 0.1877 8213TIP3 OH286147 7.914 1.274 2.191 0.0831 0.3528 0.1545 8213TIP3 H186148 7.902 1.220 2.113 3.1508 -1.8713 0.9977 8213TIP3 H286149 7.982 1.337 2.167 -0.3567 0.9622 0.4835 8214TIP3 OH286150 11.798 5.816 9.061 -0.0601 0.2456 -0.0888 8214TIP3 H186151 11.873 5.857 9.105 0.9460 0.8071 -2.1571 8214TIP3 H286152 11.722 5.842 9.113 0.9955 1.2109 1.0485 8215TIP3 OH286153 7.787 8.930 0.268 -0.0939 0.1335 0.3045 8215TIP3 H186154 7.714 8.989 0.286 0.6636 1.0806 0.2988 8215TIP3 H286155 7.810 8.948 0.177 -1.0575 -1.5218 -0.3195 8216TIP3 OH286156 1.547 7.440 8.072 0.0104 -0.2745 0.3720 8216TIP3 H186157 1.519 7.363 8.023 2.8288 -0.2662 -1.5644 8216TIP3 H286158 1.466 7.482 8.100 -1.6587 -2.7070 -0.4505 8217TIP3 OH286159 7.976 6.858 10.012 0.3604 -0.0956 0.2085 8217TIP3 H186160 7.932 6.780 10.047 1.2888 -0.5697 0.3701 8217TIP3 H286161 7.956 6.927 10.074 0.1505 -0.3998 0.4839 8218TIP3 OH286162 2.524 11.728 9.756 -0.2836 -0.1961 -0.3366 8218TIP3 H186163 2.571 11.645 9.755 0.4371 0.2040 -1.1611 8218TIP3 H286164 2.441 11.709 9.800 0.2654 -1.1285 0.3240 8219TIP3 OH286165 5.486 11.999 10.489 0.4977 0.1542 0.0295 8219TIP3 H186166 5.493 11.963 10.401 1.4106 0.1564 0.0884 8219TIP3 H286167 5.570 11.979 10.530 0.4741 1.0696 0.5546 8220TIP3 OH286168 10.167 2.535 9.508 0.3736 0.4111 0.1025 8220TIP3 H186169 10.215 2.467 9.461 -2.1716 -2.6763 1.5395 8220TIP3 H286170 10.130 2.591 9.439 0.4458 -1.2379 -1.3478 8221TIP3 OH286171 6.198 11.134 9.774 0.4394 0.0540 0.4570 8221TIP3 H186172 6.130 11.163 9.835 -0.1955 0.8780 -0.6083 8221TIP3 H286173 6.176 11.042 9.757 0.0337 0.1034 0.6919 8222TIP3 OH286174 6.839 1.604 8.467 -0.2700 0.6473 0.5404 8222TIP3 H186175 6.828 1.674 8.403 1.2198 0.1780 -0.2616 8222TIP3 H286176 6.810 1.643 8.550 -1.6542 1.4532 -0.2831 8223TIP3 OH286177 3.782 10.371 1.987 0.2541 -0.6454 -0.1390 8223TIP3 H186178 3.785 10.415 2.072 -1.0020 1.5623 -1.1636 8223TIP3 H286179 3.816 10.284 2.004 0.1035 -0.2416 2.6189 8224TIP3 OH286180 5.279 7.360 8.813 -0.3576 0.0084 0.6166 8224TIP3 H186181 5.274 7.285 8.872 0.7411 -0.6288 -0.0515 8224TIP3 H286182 5.354 7.410 8.846 0.2411 -0.3330 -0.1717 8225TIP3 OH286183 1.394 2.245 7.774 -0.2191 0.2958 0.0811 8225TIP3 H186184 1.445 2.171 7.741 -2.0265 -0.8736 -0.2795 8225TIP3 H286185 1.304 2.224 7.749 -0.9645 1.9587 1.2127 8226TIP3 OH286186 2.610 7.155 8.167 0.4608 0.5470 0.2077 8226TIP3 H186187 2.663 7.205 8.104 1.2548 -0.2940 0.1951 8226TIP3 H286188 2.591 7.218 8.237 -1.1504 1.7653 -1.2197 8227TIP3 OH286189 3.783 9.300 9.011 0.3964 -1.0117 -0.3037 8227TIP3 H186190 3.828 9.233 9.062 2.4974 1.1996 0.9796 8227TIP3 H286191 3.845 9.373 9.008 -2.1627 1.3235 -0.5788 8228TIP3 OH286192 3.145 9.279 10.563 -0.0331 0.8964 0.2703 8228TIP3 H186193 3.086 9.345 10.525 -0.5124 0.5719 0.4441 8228TIP3 H286194 3.155 9.214 10.494 0.3710 1.1049 0.1311 8229TIP3 OH286195 11.499 6.424 2.026 -0.3635 -0.1717 -0.2272 8229TIP3 H186196 11.510 6.446 1.934 0.9306 2.3907 0.4631 8229TIP3 H286197 11.423 6.475 2.054 -1.1193 -1.3884 0.0515 8230TIP3 OH286198 3.507 1.532 0.276 0.2945 -0.0033 -0.2095 8230TIP3 H186199 3.440 1.548 0.342 0.8020 -0.6687 0.4736 8230TIP3 H286200 3.577 1.487 0.322 1.0381 0.3001 -1.0098 8231TIP3 OH286201 9.307 8.364 9.015 -0.3421 -0.1939 0.0848 8231TIP3 H186202 9.373 8.427 9.042 -0.5877 -0.7848 2.3099 8231TIP3 H286203 9.230 8.386 9.067 -1.0922 -1.0641 -0.6032 8232TIP3 OH286204 2.545 6.689 1.185 0.0056 0.3012 0.0413 8232TIP3 H186205 2.619 6.646 1.143 0.4880 -0.1800 1.3478 8232TIP3 H286206 2.522 6.633 1.258 -0.4393 1.4092 0.7826 8233TIP3 OH286207 11.516 7.979 7.966 -0.7970 0.5820 1.1734 8233TIP3 H186208 11.584 7.927 8.009 -1.4923 -1.2918 0.1427 8233TIP3 H286209 11.560 8.060 7.941 1.4014 -0.9719 -0.3591 8234TIP3 OH286210 11.479 3.473 8.419 -0.1902 0.1314 0.1702 8234TIP3 H186211 11.448 3.520 8.496 -0.8113 -0.7744 0.4853 8234TIP3 H286212 11.553 3.421 8.451 2.3269 2.8407 -0.7186 8235TIP3 OH286213 6.546 10.086 3.145 -0.0709 -0.4310 0.2359 8235TIP3 H186214 6.636 10.094 3.114 0.3550 -3.6593 0.3498 8235TIP3 H286215 6.516 10.002 3.111 -2.9490 0.3479 0.5546 8236TIP3 OH286216 2.318 5.726 2.146 -0.8123 0.5783 -0.0621 8236TIP3 H186217 2.379 5.701 2.077 0.2478 0.7047 0.7873 8236TIP3 H286218 2.374 5.765 2.214 -1.7514 0.0117 1.0748 8237TIP3 OH286219 6.754 4.462 3.458 -0.1783 -0.0944 0.3073 8237TIP3 H186220 6.683 4.433 3.515 0.0296 0.5364 0.9106 8237TIP3 H286221 6.829 4.410 3.486 -0.0941 0.1646 0.5787 8238TIP3 OH286222 8.249 2.255 3.129 -0.1215 -0.1555 -0.1087 8238TIP3 H186223 8.315 2.308 3.173 -0.1292 0.0931 -0.3895 8238TIP3 H286224 8.169 2.269 3.178 0.2720 -1.3594 0.9314 8239TIP3 OH286225 10.078 11.615 10.997 -0.0374 -0.7061 -0.0783 8239TIP3 H186226 10.140 11.597 0.000 -0.7230 -0.3589 0.6174 8239TIP3 H286227 10.062 11.530 10.957 0.8208 -0.8150 -0.2238 8240TIP3 OH286228 6.248 9.813 9.812 0.1713 -0.4066 -0.1880 8240TIP3 H186229 6.322 9.875 9.809 -0.9144 0.9085 -1.0479 8240TIP3 H286230 6.200 9.838 9.891 0.5728 -1.1894 0.3093 8241TIP3 OH286231 12.138 2.640 9.096 0.2967 0.6363 -0.2912 8241TIP3 H186232 12.143 2.659 9.190 -0.6450 -0.7412 0.0705 8241TIP3 H286233 0.058 2.606 9.074 0.3267 0.3386 0.2553 8242TIP3 OH286234 8.816 0.058 8.014 -0.2468 -0.6548 0.1510 8242TIP3 H186235 8.865 0.105 8.082 0.4524 -2.2825 0.8476 8242TIP3 H286236 8.754 0.122 7.981 1.6833 1.2337 -0.0816 8243TIP3 OH286237 8.309 0.879 1.589 -0.4058 0.1735 -0.2755 8243TIP3 H186238 8.279 0.829 1.665 1.3437 0.1223 0.4319 8243TIP3 H286239 8.404 0.867 1.589 -0.3681 0.2301 -2.4475 8244TIP3 OH286240 1.705 4.776 2.242 -0.1935 0.0943 0.6036 8244TIP3 H186241 1.646 4.705 2.218 -1.5349 0.4404 2.5833 8244TIP3 H286242 1.725 4.760 2.334 2.5421 0.2352 0.1161 8245TIP3 OH286243 8.807 0.597 0.697 0.5279 -0.2682 0.2730 8245TIP3 H186244 8.890 0.565 0.732 0.7346 -0.9409 -0.7803 8245TIP3 H286245 8.758 0.626 0.774 0.7810 -2.1095 1.1925 8246TIP3 OH286246 9.113 7.856 10.038 -0.3053 -0.7384 0.2129 8246TIP3 H186247 9.200 7.816 10.034 0.2875 0.4513 0.4945 8246TIP3 H286248 9.060 7.794 10.088 1.1115 -0.3065 2.4002 8247TIP3 OH286249 5.601 10.774 7.641 -0.5358 -0.2952 -0.7830 8247TIP3 H186250 5.602 10.841 7.573 -0.7810 0.6607 0.1248 8247TIP3 H286251 5.691 10.742 7.645 0.2044 1.7796 0.4719 8248TIP3 OH286252 11.551 1.516 2.705 -0.3672 0.1059 0.2165 8248TIP3 H186253 11.585 1.432 2.673 -0.0521 1.0981 -2.2649 8248TIP3 H286254 11.623 1.553 2.755 -0.2491 -0.7638 0.7169 8249TIP3 OH286255 8.340 9.010 1.385 0.6018 -0.0687 -0.2875 8249TIP3 H186256 8.368 9.083 1.330 -1.3904 0.0893 -1.2063 8249TIP3 H286257 8.400 8.939 1.364 2.6969 1.2970 0.7617 8250TIP3 OH286258 8.018 2.024 0.411 -0.0859 -0.2305 0.2529 8250TIP3 H186259 7.936 2.013 0.363 0.3258 0.1533 -0.5478 8250TIP3 H286260 8.084 1.980 0.357 0.2294 -0.6112 0.9333 8251TIP3 OH286261 4.967 11.809 1.493 -0.3282 0.6928 -0.1854 8251TIP3 H186262 4.965 11.744 1.564 -4.3867 -0.2881 -0.9363 8251TIP3 H286263 5.018 11.767 1.424 -1.4664 -1.0681 -0.0309 8252TIP3 OH286264 2.177 8.757 2.447 0.4892 0.2939 -0.1792 8252TIP3 H186265 2.218 8.838 2.416 -2.1109 1.5761 -0.5040 8252TIP3 H286266 2.185 8.761 2.542 0.9560 0.5701 -0.2222 8253TIP3 OH286267 0.608 10.076 10.945 0.6501 0.3271 -0.0599 8253TIP3 H186268 0.703 10.070 10.937 0.4873 -0.8152 -1.8078 8253TIP3 H286269 0.585 10.154 10.894 0.6973 1.1612 1.1552 8254TIP3 OH286270 1.637 3.718 11.059 -0.6862 -0.3254 0.4837 8254TIP3 H186271 1.711 3.765 11.021 -1.2820 0.3522 0.1191 8254TIP3 H286272 1.669 3.630 0.008 0.2137 -0.0251 0.3876 8255TIP3 OH286273 9.699 9.685 3.526 0.0125 -0.0015 0.0352 8255TIP3 H186274 9.670 9.646 3.609 0.0971 -1.2734 -0.5029 8255TIP3 H286275 9.628 9.664 3.465 0.4959 -0.1180 -0.4885 8256TIP3 OH286276 6.115 4.335 8.687 0.6825 0.6014 -0.0308 8256TIP3 H186277 6.190 4.310 8.741 -0.0889 0.0327 0.8130 8256TIP3 H286278 6.149 4.334 8.598 1.4471 -0.6036 0.2431 8257TIP3 OH286279 11.407 0.164 3.590 -0.3087 0.1383 -0.5961 8257TIP3 H186280 11.502 0.176 3.598 -0.0325 -1.4136 -1.2781 8257TIP3 H286281 11.392 0.072 3.609 -1.9327 0.7232 1.3388 8258TIP3 OH286282 0.813 10.357 0.091 -1.0715 0.1107 -0.7488 8258TIP3 H186283 0.812 10.448 0.060 0.0512 0.4216 0.0684 8258TIP3 H286284 0.903 10.343 0.121 -0.8530 -1.6962 -2.0497 8259TIP3 OH286285 1.208 7.698 1.902 0.0972 -0.5472 -0.0869 8259TIP3 H186286 1.128 7.747 1.886 -0.6663 -1.8514 -0.4624 8259TIP3 H286287 1.229 7.659 1.817 0.4854 -1.1240 0.2623 8260TIP3 OH286288 10.399 5.327 1.640 -0.3100 -0.5285 -0.0871 8260TIP3 H186289 10.309 5.328 1.672 -0.5385 0.4522 -0.7230 8260TIP3 H286290 10.390 5.329 1.544 0.3981 0.3797 -0.1399 8261TIP3 OH286291 7.420 8.907 0.094 0.3660 0.9001 -0.0109 8261TIP3 H186292 7.445 9.000 0.088 -1.2955 1.5610 1.9498 8261TIP3 H286293 7.324 8.909 0.090 0.2702 -0.6291 0.9931 8262TIP3 OH286294 3.528 12.058 0.096 0.0053 -0.4272 -0.1385 8262TIP3 H186295 3.484 12.139 0.122 1.4097 -0.2565 1.9181 8262TIP3 H286296 3.457 11.993 0.093 -0.6227 0.0797 1.9669 8263TIP3 OH286297 1.193 4.508 2.135 0.3126 0.0787 0.4945 8263TIP3 H186298 1.183 4.526 2.229 1.3321 0.2770 0.5803 8263TIP3 H286299 1.251 4.578 2.104 -0.3602 0.2592 -0.3768 8264TIP3 OH286300 9.415 4.468 0.313 0.3143 0.0037 -0.2248 8264TIP3 H186301 9.497 4.434 0.277 0.0814 -0.8144 -0.0238 8264TIP3 H286302 9.350 4.448 0.247 -0.0388 -1.1011 0.4227 8265TIP3 OH286303 5.188 3.772 2.284 0.0836 -0.9905 -0.2417 8265TIP3 H186304 5.124 3.801 2.220 1.2953 4.6270 0.5691 8265TIP3 H286305 5.139 3.767 2.366 -0.0617 -0.6684 -0.3078 8266TIP3 OH286306 2.525 4.124 2.543 -0.3527 0.2321 1.1889 8266TIP3 H186307 2.457 4.073 2.586 -2.1085 0.8707 -0.6607 8266TIP3 H286308 2.505 4.215 2.565 -1.7011 0.6346 -1.3375 8267TIP3 OH286309 0.602 3.399 0.342 0.0193 0.2186 0.9362 8267TIP3 H186310 0.570 3.404 0.432 -1.0269 3.9468 0.5064 8267TIP3 H286311 0.524 3.380 0.290 0.1724 0.4649 0.6131 8268TIP3 OH286312 6.621 1.149 7.506 -1.0836 0.0498 0.1490 8268TIP3 H186313 6.651 1.224 7.558 1.3793 -2.7860 3.2222 8268TIP3 H286314 6.699 1.098 7.490 -2.8136 -2.4659 -0.8535 8269TIP3 OH286315 1.921 5.100 1.929 -0.1138 -0.1250 0.2665 8269TIP3 H186316 1.857 5.165 1.958 0.0597 0.0314 0.3041 8269TIP3 H286317 1.926 5.037 2.001 0.0467 0.0641 0.4243 8270TIP3 OH286318 9.222 0.198 10.297 -0.3178 -0.0574 -0.1239 8270TIP3 H186319 9.160 0.127 10.313 -1.2172 0.7634 0.1233 8270TIP3 H286320 9.183 0.249 10.226 0.9014 -0.4714 -1.1268 8271TIP3 OH286321 5.307 10.987 8.623 0.2097 0.0222 -0.2970 8271TIP3 H186322 5.261 11.013 8.543 0.1006 2.9379 0.6105 8271TIP3 H286323 5.395 10.964 8.593 0.6188 2.4431 -1.2139 8272TIP3 OH286324 0.656 2.236 10.936 0.0343 0.6382 0.2545 8272TIP3 H186325 0.728 2.187 10.975 -1.9055 -1.2594 1.6862 8272TIP3 H286326 0.684 2.252 10.846 0.9087 -3.0825 -0.2981 8273TIP3 OH286327 11.978 5.442 2.445 -0.5623 -0.0157 0.3273 8273TIP3 H186328 12.010 5.413 2.531 0.9213 0.3511 -0.0703 8273TIP3 H286329 11.891 5.477 2.462 -0.8782 -1.2489 1.4388 8274TIP3 OH286330 0.055 6.314 10.631 0.3486 -0.0092 0.4139 8274TIP3 H186331 0.084 6.289 10.543 -0.2846 -0.7550 0.4076 8274TIP3 H286332 12.129 6.327 10.623 0.5144 1.4526 0.6516 8275TIP3 OH286333 6.809 11.054 8.575 -0.1019 -0.0226 0.3113 8275TIP3 H186334 6.904 11.043 8.580 0.0887 1.2050 -0.2746 8275TIP3 H286335 6.774 10.969 8.601 1.1254 -0.1178 1.8007 8276TIP3 OH286336 9.644 4.242 8.519 0.0457 -0.3558 -0.2326 8276TIP3 H186337 9.632 4.168 8.579 -0.7667 -0.0102 0.0542 8276TIP3 H286338 9.557 4.281 8.513 -0.8636 -2.4077 -4.3651 8277TIP3 OH286339 9.520 11.751 1.903 -0.0035 -0.4650 -0.1375 8277TIP3 H186340 9.521 11.795 1.988 0.4345 0.0687 -0.4122 8277TIP3 H286341 9.592 11.689 1.907 -0.7190 -1.2939 0.3085 8278TIP3 OH286342 2.596 0.664 2.081 -0.2449 0.7340 -0.3353 8278TIP3 H186343 2.571 0.572 2.091 1.9972 0.0215 -0.6979 8278TIP3 H286344 2.610 0.695 2.170 -0.0822 0.4545 -0.2650 8279TIP3 OH286345 7.831 0.400 2.876 -0.1459 0.0168 -0.5106 8279TIP3 H186346 7.818 0.321 2.929 -2.6398 0.1801 -0.7726 8279TIP3 H286347 7.846 0.366 2.788 -0.0658 -0.1682 -0.4280 8280TIP3 OH286348 11.786 5.980 7.354 -0.0439 0.2559 -0.0861 8280TIP3 H186349 11.864 5.972 7.299 -1.4611 1.2872 -2.3807 8280TIP3 H286350 11.715 5.944 7.301 -1.3910 0.6290 1.3817 8281TIP3 OH286351 2.934 4.765 9.384 0.1228 0.0723 -0.3949 8281TIP3 H186352 3.009 4.823 9.391 0.0345 0.1629 -0.2035 8281TIP3 H286353 2.864 4.810 9.431 -0.2646 0.3401 -1.2246 8282TIP3 OH286354 9.336 1.089 6.948 -0.1807 -0.5221 0.0235 8282TIP3 H186355 9.298 1.176 6.960 0.3927 0.1129 -2.2259 8282TIP3 H286356 9.260 1.031 6.939 -0.5670 -0.3078 1.6219 8283TIP3 OH286357 7.535 5.063 2.189 0.7089 0.8078 -0.3387 8283TIP3 H186358 7.453 5.108 2.172 1.0047 1.2381 -0.6189 8283TIP3 H286359 7.599 5.132 2.204 1.2765 0.5099 -1.2622 8284TIP3 OH286360 10.472 6.323 9.401 0.6340 0.6354 -0.2688 8284TIP3 H186361 10.407 6.305 9.469 0.5938 -1.6070 -0.8214 8284TIP3 H286362 10.544 6.263 9.421 1.9090 2.0410 -0.5276 8285TIP3 OH286363 8.387 1.683 1.870 -0.4333 -0.1070 0.2019 8285TIP3 H186364 8.476 1.709 1.894 -0.0470 1.1114 -2.2913 8285TIP3 H286365 8.331 1.754 1.903 -1.3086 -2.7716 5.7010 8286TIP3 OH286366 5.335 7.013 8.099 -0.3337 -0.3072 -0.7805 8286TIP3 H186367 5.334 6.950 8.171 1.2835 -1.3799 -1.6363 8286TIP3 H286368 5.398 7.080 8.126 -0.5518 -0.1262 -0.7219 8287TIP3 OH286369 8.835 0.085 9.657 -0.2927 -0.2992 -0.6786 8287TIP3 H186370 8.829 0.179 9.641 0.8697 0.0276 0.6453 8287TIP3 H286371 8.767 0.067 9.722 -2.4957 -0.9680 -2.9604 8288TIP3 OH286372 6.462 9.733 3.821 0.1146 0.2531 -0.0535 8288TIP3 H186373 6.459 9.694 3.908 0.3505 -0.4827 -0.3679 8288TIP3 H286374 6.372 9.728 3.789 0.5617 -2.6234 -1.1843 8289TIP3 OH286375 5.657 3.438 10.671 -0.2687 1.0186 -0.6220 8289TIP3 H186376 5.726 3.422 10.735 -2.4312 -1.6011 1.3040 8289TIP3 H286377 5.677 3.525 10.636 3.4158 0.7957 0.4382 8290TIP3 OH286378 2.134 10.235 9.693 -0.0006 0.6039 -0.1800 8290TIP3 H186379 2.191 10.297 9.647 1.0670 -0.5971 -0.5191 8290TIP3 H286380 2.098 10.179 9.624 0.6912 -0.4719 0.3200 8291TIP3 OH286381 9.977 3.846 11.051 -0.1878 -0.1831 -0.3160 8291TIP3 H186382 9.888 3.875 0.000 0.2959 1.4159 -0.3638 8291TIP3 H286383 10.030 3.926 11.054 0.9628 -0.7939 -2.2449 8292TIP3 OH286384 2.452 7.728 3.224 0.3598 0.4215 -0.2599 8292TIP3 H186385 2.364 7.761 3.238 -0.2170 -1.3912 0.6487 8292TIP3 H286386 2.481 7.696 3.310 1.4551 -0.0111 -0.7625 8293TIP3 OH286387 3.232 1.084 3.402 1.0074 0.0666 -0.5253 8293TIP3 H186388 3.208 1.167 3.361 0.3754 -0.1176 -0.5368 8293TIP3 H286389 3.321 1.099 3.434 0.2636 1.3597 1.0812 8294TIP3 OH286390 1.371 9.959 9.739 -0.0586 -0.2454 -0.2336 8294TIP3 H186391 1.363 9.867 9.714 -0.7139 -0.0589 -0.7119 8294TIP3 H286392 1.391 10.005 9.658 -2.6195 0.4157 -0.5829 8295TIP3 OH286393 0.180 7.302 0.339 -0.1421 -0.9054 0.3610 8295TIP3 H186394 0.248 7.282 0.403 0.5939 -0.5198 -0.2795 8295TIP3 H286395 0.204 7.251 0.261 -0.0661 -0.0791 -0.1757 8296TIP3 OH286396 2.172 8.545 0.436 0.2430 0.2706 0.0827 8296TIP3 H186397 2.150 8.489 0.362 0.0797 -0.0711 0.3862 8296TIP3 H286398 2.172 8.634 0.400 3.0444 -0.0751 -1.0166 8297TIP3 OH286399 4.814 1.617 8.006 0.0445 -0.1874 -0.7304 8297TIP3 H186400 4.720 1.635 8.007 -0.6723 -3.2950 -1.1888 8297TIP3 H286401 4.828 1.560 8.082 1.8871 1.3179 0.1556 8298TIP3 OH286402 2.945 8.670 7.608 0.0383 0.3543 0.4403 8298TIP3 H186403 2.866 8.618 7.623 0.5280 -0.2064 1.2038 8298TIP3 H286404 3.004 8.610 7.561 -0.2219 0.9819 -0.7013 8299TIP3 OH286405 10.036 2.975 8.391 0.2936 0.3750 -0.5126 8299TIP3 H186406 10.020 2.881 8.400 -0.5749 0.6066 0.6753 8299TIP3 H286407 10.042 3.007 8.482 0.3438 1.5015 -0.8961 8300TIP3 OH286408 2.575 11.522 1.371 -0.3206 -0.2684 -0.0811 8300TIP3 H186409 2.636 11.555 1.437 -2.5724 -0.1703 2.1112 8300TIP3 H286410 2.598 11.570 1.291 0.5373 1.9841 1.4078 8301TIP3 OH286411 7.714 10.680 8.778 0.8980 0.1218 -0.8306 8301TIP3 H186412 7.658 10.758 8.777 2.2222 1.1963 1.3651 8301TIP3 H286413 7.656 10.609 8.807 -0.5697 -0.0583 -3.7746 8302TIP3 OH286414 4.918 2.464 8.868 0.1008 -0.3391 -0.1071 8302TIP3 H186415 4.993 2.498 8.917 1.3162 -2.6580 -0.1792 8302TIP3 H286416 4.868 2.413 8.932 0.2692 -1.2607 -0.6877 8303TIP3 OH286417 7.547 9.799 11.051 -0.3523 0.2809 -0.0509 8303TIP3 H186418 7.559 9.894 11.054 -1.7492 0.4697 0.3291 8303TIP3 H286419 7.632 9.764 0.009 -0.3255 1.4647 1.6687 8304TIP3 OH286420 4.820 6.045 1.945 -0.3930 0.1435 -0.0574 8304TIP3 H186421 4.877 5.990 1.891 1.0059 1.0299 0.4776 8304TIP3 H286422 4.805 6.124 1.893 0.1769 0.5910 0.4468 8305TIP3 OH286423 10.892 6.180 7.183 -0.0679 -0.1169 -0.2644 8305TIP3 H186424 10.797 6.193 7.190 0.0618 0.8741 -0.2346 8305TIP3 H286425 10.929 6.230 7.255 0.3976 -1.9356 0.8176 8306TIP3 OH286426 2.960 3.913 2.212 -0.1921 -0.2551 0.0754 8306TIP3 H186427 3.007 3.865 2.280 1.0647 1.6605 0.6359 8306TIP3 H286428 3.018 3.985 2.188 -1.2383 -0.0081 -2.0056 8307TIP3 OH286429 1.754 0.666 4.396 0.0483 -0.1265 -0.6736 8307TIP3 H186430 1.819 0.623 4.451 -0.8662 -0.4640 0.1933 8307TIP3 H286431 1.699 0.594 4.363 0.2512 0.1246 -1.5903 8308TIP3 OH286432 1.426 2.293 9.944 0.1064 0.3910 -0.1907 8308TIP3 H186433 1.450 2.265 10.032 -1.1787 -0.0676 0.0373 8308TIP3 H286434 1.476 2.374 9.930 0.6497 0.2428 0.7822 8309TIP3 OH286435 4.178 4.231 9.477 -0.1944 -0.2694 -0.1238 8309TIP3 H186436 4.254 4.287 9.495 -1.4393 0.8842 2.0354 8309TIP3 H286437 4.199 4.148 9.521 -0.7916 0.5981 1.9060 8310TIP3 OH286438 9.922 5.731 9.543 -0.2816 0.1203 0.0348 8310TIP3 H186439 9.909 5.716 9.449 -0.4982 -1.8675 0.3534 8310TIP3 H286440 9.859 5.674 9.586 0.3407 0.4310 1.4200 8311TIP3 OH286441 12.088 4.676 9.196 0.5656 -0.3154 -0.1270 8311TIP3 H186442 12.109 4.769 9.205 -2.5367 0.6021 -1.0126 8311TIP3 H286443 12.122 4.652 9.110 1.2675 0.0532 0.0453 8312TIP3 OH286444 11.828 3.191 3.024 0.4416 0.5077 -0.4058 8312TIP3 H186445 11.894 3.163 3.088 0.5383 0.8607 -0.3476 8312TIP3 H286446 11.830 3.123 2.957 0.9229 0.5551 -0.4469 8313TIP3 OH286447 1.013 9.911 1.939 0.3512 -0.1728 0.2796 8313TIP3 H186448 1.094 9.884 1.981 0.7722 -0.0609 -0.4430 8313TIP3 H286449 0.953 9.929 2.011 0.3864 -2.0118 0.8033 8314TIP3 OH286450 8.171 7.141 8.889 0.4109 -0.7650 -0.4608 8314TIP3 H186451 8.179 7.236 8.894 -0.5671 -0.7419 1.6685 8314TIP3 H286452 8.150 7.123 8.798 0.4173 1.0636 -0.8531 8315TIP3 OH286453 8.771 1.841 10.025 -0.0647 0.2992 -0.0421 8315TIP3 H186454 8.701 1.831 9.960 -0.2029 -1.3084 0.3146 8315TIP3 H286455 8.726 1.841 10.109 0.4072 -1.9373 0.2586 8316TIP3 OH286456 11.183 7.394 3.224 -0.0979 0.2555 0.3568 8316TIP3 H186457 11.256 7.444 3.188 -1.1499 0.7864 -1.1317 8316TIP3 H286458 11.150 7.448 3.296 -0.0606 0.8140 -0.0386 8317TIP3 OH286459 1.623 0.176 1.326 -0.1117 -0.7314 -0.3629 8317TIP3 H186460 1.561 0.213 1.390 0.3287 -2.6502 1.2464 8317TIP3 H286461 1.682 0.249 1.306 -2.2697 0.8895 -1.2401 8318TIP3 OH286462 5.938 11.184 1.210 0.3905 0.1258 0.0083 8318TIP3 H186463 5.961 11.118 1.276 -0.9469 0.9578 1.3562 8318TIP3 H286464 5.991 11.260 1.232 0.7658 0.0479 -0.5891 8319TIP3 OH286465 7.351 12.042 0.006 0.5195 -0.2670 0.3876 8319TIP3 H186466 7.296 11.978 11.030 -0.9776 -0.1597 1.9973 8319TIP3 H286467 7.365 12.007 0.094 -1.0590 1.9052 1.6202 8320TIP3 OH286468 8.980 2.148 9.189 0.1203 0.0304 -0.4662 8320TIP3 H186469 8.922 2.159 9.114 -3.1240 -1.5398 1.5786 8320TIP3 H286470 9.035 2.073 9.166 -2.1464 -1.6816 -0.6428 8321TIP3 OH286471 8.816 9.078 2.344 0.1588 0.1064 -0.0098 8321TIP3 H186472 8.813 8.984 2.328 -1.2941 0.0925 0.2196 8321TIP3 H286473 8.838 9.116 2.259 1.1781 -0.4454 -0.0087 8322TIP3 OH286474 2.077 8.413 8.560 0.7691 -0.0500 -0.0322 8322TIP3 H186475 1.985 8.402 8.584 1.4126 -1.2129 2.1419 8322TIP3 H286476 2.076 8.482 8.493 -1.5764 0.6582 0.6326 8323TIP3 OH286477 11.085 0.742 2.740 0.4689 -0.4724 -0.3268 8323TIP3 H186478 11.174 0.716 2.763 -0.4832 -3.6875 0.2803 8323TIP3 H286479 11.044 0.661 2.709 -2.3756 0.7689 -0.1291 8324TIP3 OH286480 1.782 11.005 9.376 -0.3291 -0.5267 0.4362 8324TIP3 H186481 1.690 11.013 9.402 -0.8357 -1.8611 -0.8384 8324TIP3 H286482 1.816 11.095 9.379 -2.0539 0.1894 -0.4356 8325TIP3 OH286483 7.823 0.349 9.235 -0.0256 -0.2639 -0.2242 8325TIP3 H186484 7.791 0.362 9.324 -0.2870 0.3462 -0.4046 8325TIP3 H286485 7.774 0.273 9.202 -1.8902 1.0994 -0.7639 8326TIP3 OH286486 2.855 1.689 7.692 0.0103 -0.0180 0.0822 8326TIP3 H186487 2.806 1.755 7.741 0.8920 0.2425 0.6391 8326TIP3 H286488 2.925 1.739 7.649 -0.5215 -0.2983 -1.1507 8327TIP3 OH286489 0.102 7.995 8.345 0.0108 0.4039 0.1370 8327TIP3 H186490 0.164 7.927 8.319 -0.8556 -0.5769 0.5885 8327TIP3 H286491 0.075 8.036 8.262 1.1382 0.7552 -0.0704 8328TIP3 OH286492 10.542 9.150 8.578 0.5186 0.0348 -0.5196 8328TIP3 H186493 10.614 9.087 8.582 -0.3012 -0.8604 1.5384 8328TIP3 H286494 10.574 9.226 8.626 0.4992 0.0821 -0.5818 8329TIP3 OH286495 11.715 6.832 8.219 0.3145 -0.1535 0.3302 8329TIP3 H186496 11.665 6.752 8.233 1.4283 -0.6833 1.5816 8329TIP3 H286497 11.743 6.858 8.307 -0.0125 1.6123 -0.0547 8330TIP3 OH286498 4.904 2.912 2.319 0.2679 -0.3612 -0.0357 8330TIP3 H186499 4.936 2.956 2.240 2.2420 0.6272 1.2059 8330TIP3 H286500 4.813 2.939 2.327 0.0082 -0.5361 -1.9775 8331TIP3 OH286501 3.291 6.423 8.728 -0.2276 -0.5846 -0.3250 8331TIP3 H186502 3.277 6.382 8.813 -0.8283 -1.8848 -1.0147 8331TIP3 H286503 3.230 6.496 8.726 0.1444 -0.2415 0.5497 8332TIP3 OH286504 0.776 7.217 8.323 0.0933 -0.1749 -0.1153 8332TIP3 H186505 0.693 7.171 8.325 1.1861 -2.3262 -0.9479 8332TIP3 H286506 0.802 7.223 8.415 -1.5876 1.8260 0.2955 8333TIP3 OH286507 10.996 1.783 9.714 0.3058 0.2514 0.2247 8333TIP3 H186508 10.911 1.754 9.748 -0.2527 0.4636 -0.9581 8333TIP3 H286509 11.019 1.718 9.648 1.7953 -0.6305 1.5440 8334TIP3 OH286510 6.952 9.806 7.983 0.1023 -0.1230 0.3935 8334TIP3 H186511 6.948 9.833 8.075 0.6611 0.9616 0.1188 8334TIP3 H286512 6.991 9.881 7.938 -3.0376 0.7130 -1.2287 8335TIP3 OH286513 0.928 6.932 2.506 -0.1411 0.3753 -0.4209 8335TIP3 H186514 0.864 6.875 2.463 0.1424 -1.2775 1.2161 8335TIP3 H286515 1.012 6.907 2.467 -0.0411 -0.1967 0.1541 8336TIP3 OH286516 0.126 1.318 1.157 -0.1748 -0.3052 0.4811 8336TIP3 H186517 0.148 1.397 1.205 2.1211 0.3090 -1.3668 8336TIP3 H286518 0.030 1.318 1.153 -0.2649 2.0418 1.0769 8337TIP3 OH286519 4.444 12.107 3.615 0.1396 -0.1556 -0.3027 8337TIP3 H186520 4.387 12.046 3.662 0.1997 -0.0062 -0.0360 8337TIP3 H286521 4.386 0.007 3.582 0.2477 0.3496 0.5320 8338TIP3 OH286522 10.549 7.251 8.272 0.6188 0.1697 -0.0369 8338TIP3 H186523 10.550 7.159 8.297 1.1590 -0.3909 -1.9499 8338TIP3 H286524 10.476 7.289 8.322 1.6471 -0.7715 2.3399 8339TIP3 OH286525 3.112 0.839 8.529 0.2353 -0.0118 0.2115 8339TIP3 H186526 3.065 0.861 8.610 0.4689 -0.6471 0.5271 8339TIP3 H286527 3.074 0.896 8.463 -0.6934 -0.2216 0.5511 8340TIP3 OH286528 11.769 2.572 2.588 -0.3378 0.0083 -0.0376 8340TIP3 H186529 11.762 2.589 2.494 -0.5009 1.0317 0.1509 8340TIP3 H286530 11.824 2.643 2.622 -3.6581 2.2366 1.2886 8341TIP3 OH286531 4.610 2.172 8.674 0.3206 -0.1946 -0.0255 8341TIP3 H186532 4.661 2.192 8.595 0.5155 -0.8703 -0.0717 8341TIP3 H286533 4.614 2.077 8.682 -1.4216 -0.3272 -0.3394 8342TIP3 OH286534 2.188 6.394 8.302 -0.0135 -0.3484 0.8465 8342TIP3 H186535 2.164 6.486 8.313 -0.5947 -0.6046 1.7465 8342TIP3 H286536 2.212 6.387 8.209 -0.6319 0.5517 0.6062 8343TIP3 OH286537 11.592 2.739 1.447 0.3066 0.1147 -0.0526 8343TIP3 H186538 11.678 2.782 1.448 -0.1737 1.2533 -1.8156 8343TIP3 H286539 11.592 2.683 1.524 1.9583 1.4134 0.9681 8344TIP3 OH286540 6.105 0.060 10.251 0.4803 0.7974 -0.2828 8344TIP3 H186541 6.137 0.047 10.340 0.8343 -3.0279 -0.7804 8344TIP3 H286542 6.011 0.042 10.256 0.2043 2.1027 -0.4675 8345TIP3 OH286543 11.352 9.087 10.214 0.6428 0.2238 -0.3849 8345TIP3 H186544 11.304 9.130 10.285 2.6454 -0.5609 1.5659 8345TIP3 H286545 11.427 9.144 10.197 1.7655 -1.0220 0.2191 8346TIP3 OH286546 0.071 1.094 7.950 0.4910 -0.0939 0.1116 8346TIP3 H186547 0.142 1.110 7.888 0.1674 0.5334 -0.1073 8346TIP3 H286548 0.065 1.174 8.001 0.2295 -0.3113 0.4273 8347TIP3 OH286549 11.970 7.000 7.056 0.8010 -0.5061 -0.4237 8347TIP3 H186550 11.952 7.005 6.962 -0.1764 0.0038 -0.2272 8347TIP3 H286551 12.039 6.935 7.064 0.7679 -0.6866 -1.4841 8348TIP3 OH286552 6.894 6.228 8.007 0.2734 0.1158 0.2987 8348TIP3 H186553 6.813 6.273 8.033 1.3058 0.7050 2.7245 8348TIP3 H286554 6.863 6.150 7.960 -1.8889 -1.0198 3.2892 8349TIP3 OH286555 11.617 0.655 9.878 -0.0089 0.1892 -0.7109 8349TIP3 H186556 11.687 0.620 9.824 -0.5027 -1.4391 -0.3686 8349TIP3 H286557 11.538 0.611 9.847 -0.3547 -0.5396 1.0457 8350TIP3 OH286558 7.445 6.048 8.252 0.3477 -0.2832 0.1238 8350TIP3 H186559 7.386 6.025 8.179 -0.7721 -0.0126 0.9278 8350TIP3 H286560 7.506 5.974 8.256 -1.5369 -1.8919 0.9212 8351TIP3 OH286561 7.209 7.640 9.566 0.0845 0.1631 0.6901 8351TIP3 H186562 7.160 7.604 9.641 -0.3764 -0.6596 0.0099 8351TIP3 H286563 7.151 7.627 9.491 1.5616 -1.3552 -0.2388 8352TIP3 OH286564 7.464 6.129 0.948 0.3065 0.1833 0.2785 8352TIP3 H186565 7.556 6.106 0.951 -0.0510 -1.6146 -1.0303 8352TIP3 H286566 7.451 6.165 0.860 -0.4837 -0.8717 -0.0589 8353TIP3 OH286567 4.909 11.680 2.062 0.8599 -0.2905 1.2296 8353TIP3 H186568 4.844 11.699 2.129 -1.5340 -2.5524 -0.2202 8353TIP3 H286569 4.932 11.765 2.025 0.6152 0.7871 3.4160 8354TIP3 OH286570 10.063 0.148 8.619 0.4516 0.6531 -0.1515 8354TIP3 H186571 10.153 0.146 8.585 0.5844 2.6147 -0.0061 8354TIP3 H286572 10.059 0.073 8.679 2.0819 0.7011 0.0746 8355TIP3 OH286573 10.403 7.115 0.232 0.6671 0.0421 0.2505 8355TIP3 H186574 10.353 7.101 0.313 0.4293 -3.1242 -0.2938 8355TIP3 H286575 10.340 7.153 0.171 -0.7577 -2.3481 0.0849 8356TIP3 OH286576 9.299 2.619 10.156 0.0340 0.4541 -0.2569 8356TIP3 H186577 9.250 2.625 10.073 0.8828 -1.6897 -0.9752 8356TIP3 H286578 9.254 2.550 10.205 1.8934 -1.1287 -0.6739 8357TIP3 OH286579 10.071 1.832 2.509 0.6067 0.2852 -0.1121 8357TIP3 H186580 10.072 1.876 2.424 1.3436 0.3944 -0.0482 8357TIP3 H286581 10.119 1.751 2.496 -1.1779 -0.7955 -0.3551 8358TIP3 OH286582 11.610 7.811 2.849 -0.2783 0.1005 -0.1345 8358TIP3 H186583 11.570 7.833 2.934 -0.4037 -2.0418 0.4263 8358TIP3 H286584 11.544 7.757 2.805 0.1252 0.4953 -1.2602 8359TIP3 OH286585 6.669 10.500 2.649 -0.0372 -0.7074 -0.3912 8359TIP3 H186586 6.665 10.588 2.686 0.0642 -0.9206 0.1278 8359TIP3 H286587 6.681 10.442 2.724 0.0533 -1.1534 -0.7427 8360TIP3 OH286588 2.350 7.282 8.912 -0.3556 0.4973 -1.0909 8360TIP3 H186589 2.368 7.371 8.944 -2.1618 0.9712 -1.2593 8360TIP3 H286590 2.313 7.236 8.987 -0.5892 0.2809 -1.3352 8361TIP3 OH286591 10.596 11.904 8.515 0.0210 0.1672 0.3353 8361TIP3 H186592 10.676 11.861 8.542 -0.2384 -0.2918 0.3715 8361TIP3 H286593 10.609 11.922 8.421 -0.6637 -1.7853 -0.1721 8362TIP3 OH286594 9.921 5.966 8.599 0.1237 0.3443 -0.1240 8362TIP3 H186595 9.869 5.891 8.627 -0.4217 1.0767 0.8562 8362TIP3 H286596 9.870 6.042 8.624 0.8905 1.0662 -0.6823 8363TIP3 OH286597 7.002 3.425 1.963 -0.2859 0.4654 0.3067 8363TIP3 H186598 7.002 3.340 2.006 0.1472 0.0243 -0.5362 8363TIP3 H286599 7.086 3.429 1.918 -1.6903 -0.2008 -2.6162 8364TIP3 OH286600 7.285 3.853 10.421 -0.1388 1.0553 -0.1581 8364TIP3 H186601 7.348 3.791 10.460 0.9808 1.5558 -1.1200 8364TIP3 H286602 7.204 3.838 10.470 0.6940 0.3218 1.0586 8365TIP3 OH286603 0.903 7.540 9.886 0.5379 1.1416 -0.4413 8365TIP3 H186604 0.940 7.621 9.851 2.0361 0.0441 -1.5384 8365TIP3 H286605 0.836 7.514 9.822 0.4495 1.2283 -0.3838 8366TIP3 OH286606 0.003 5.759 7.792 -0.4824 0.1401 -0.5492 8366TIP3 H186607 0.021 5.666 7.805 -2.6284 -0.1257 1.0752 8366TIP3 H286608 12.153 5.767 7.699 0.9983 -0.7966 -0.9488 8367TIP3 OH286609 8.982 6.834 2.219 0.1706 0.4736 0.2329 8367TIP3 H186610 9.043 6.840 2.146 0.4430 2.7791 0.5759 8367TIP3 H286611 8.907 6.887 2.192 -0.2679 0.3277 1.1330 8368TIP3 OH286612 2.710 3.824 10.743 0.4468 0.0114 0.2341 8368TIP3 H186613 2.776 3.793 10.681 -1.3041 -0.1910 -1.6266 8368TIP3 H286614 2.718 3.920 10.740 1.2717 -0.0343 0.7491 8369TIP3 OH286615 3.872 11.280 9.773 -0.1472 0.4672 0.0317 8369TIP3 H186616 3.862 11.250 9.682 0.4333 0.1796 0.0624 8369TIP3 H286617 3.838 11.369 9.772 -0.7263 0.2517 -0.3345 8370TIP3 OH286618 0.942 4.502 9.502 -0.3081 0.3897 0.1421 8370TIP3 H186619 0.904 4.448 9.433 1.1200 1.1718 -1.3521 8370TIP3 H286620 0.909 4.465 9.583 -2.0557 -0.5848 -0.9560 8371TIP3 OH286621 1.338 2.721 8.093 -0.2688 0.0737 -0.2217 8371TIP3 H186622 1.331 2.814 8.114 -1.1290 0.2696 -1.3160 8371TIP3 H286623 1.318 2.677 8.176 -1.6842 0.8593 -0.1093 8372TIP3 OH286624 5.244 7.160 10.628 0.0508 -0.5880 0.0566 8372TIP3 H186625 5.192 7.231 10.664 1.7301 -0.2499 2.0435 8372TIP3 H286626 5.243 7.174 10.533 -1.3608 0.8430 0.2513 8373TIP3 OH286627 2.349 3.770 9.996 -0.0992 0.1984 0.5232 8373TIP3 H186628 2.365 3.796 9.905 -0.6918 -1.1691 0.0031 8373TIP3 H286629 2.408 3.825 10.047 1.1688 0.1234 -0.7860 8374TIP3 OH286630 6.533 2.622 1.171 0.3382 0.4969 0.4556 8374TIP3 H186631 6.530 2.556 1.102 1.6473 -0.5549 1.3552 8374TIP3 H286632 6.515 2.704 1.126 1.3193 -0.1349 -1.1823 8375TIP3 OH286633 4.255 2.404 11.019 -0.0354 -0.1689 -0.1846 8375TIP3 H186634 4.200 2.460 10.965 -0.4531 -0.3020 0.1043 8375TIP3 H286635 4.200 2.329 11.041 0.0308 0.0193 0.6629 8376TIP3 OH286636 11.950 10.792 10.614 0.4813 -0.9532 0.1516 8376TIP3 H186637 11.866 10.785 10.659 0.5026 0.7673 0.5384 8376TIP3 H286638 12.015 10.778 10.682 0.5224 -1.5550 -0.0052 8377TIP3 OH286639 6.988 8.510 9.092 -0.3900 -0.0631 -0.2216 8377TIP3 H186640 6.948 8.496 9.178 -1.5084 -2.2356 -1.0143 8377TIP3 H286641 6.950 8.592 9.061 -0.1024 0.6633 1.2621 8378TIP3 OH286642 12.074 8.914 2.264 -0.1082 0.3190 0.3864 8378TIP3 H186643 12.086 8.900 2.170 -2.1596 -2.6735 0.4210 8378TIP3 H286644 12.163 8.915 2.299 0.6556 -0.2451 -1.3990 8379TIP3 OH286645 8.220 4.350 9.720 -0.3351 -0.1996 -0.2375 8379TIP3 H186646 8.216 4.374 9.627 -0.9736 1.4597 0.1902 8379TIP3 H286647 8.232 4.433 9.766 -1.5513 -0.8151 1.2756 8380TIP3 OH286648 1.869 10.778 1.436 -0.1417 1.1605 -0.0859 8380TIP3 H186649 1.890 10.791 1.528 -0.7615 0.1833 0.2129 8380TIP3 H286650 1.954 10.778 1.391 0.5614 -1.8141 0.9697 8381TIP3 OH286651 11.683 2.443 8.361 0.8838 0.0750 -0.0615 8381TIP3 H186652 11.700 2.485 8.276 2.3091 -0.1465 0.0795 8381TIP3 H286653 11.623 2.371 8.341 -0.0162 0.9624 -0.6211 8382TIP3 OH286654 6.044 5.969 1.573 0.4086 -0.0229 0.1382 8382TIP3 H186655 5.995 5.892 1.545 1.8611 -0.5544 -1.0753 8382TIP3 H286656 6.120 5.972 1.514 0.3507 2.3888 0.0998 8383TIP3 OH286657 0.151 6.015 10.702 -0.1143 -0.2373 -0.2073 8383TIP3 H186658 0.093 6.046 10.633 1.3652 0.7002 -1.0658 8383TIP3 H286659 0.185 6.095 10.743 0.1516 -0.7687 0.6319 8384TIP3 OH286660 8.696 9.131 9.892 0.1611 0.5946 -0.3793 8384TIP3 H186661 8.712 9.042 9.859 -0.7156 0.3063 -0.0531 8384TIP3 H286662 8.644 9.173 9.823 1.2033 1.1100 -0.8698 8385TIP3 OH286663 1.229 4.747 0.918 0.0566 -0.5103 -0.2644 8385TIP3 H186664 1.301 4.804 0.943 -0.5056 0.1534 -0.1157 8385TIP3 H286665 1.158 4.807 0.895 -1.5196 -1.0868 2.6375 8386TIP3 OH286666 8.673 12.016 9.964 0.1282 0.5005 -0.0882 8386TIP3 H186667 8.649 12.103 9.931 0.6060 0.1311 -1.4633 8386TIP3 H286668 8.767 12.020 9.978 -0.0073 0.5268 0.9156 8387TIP3 OH286669 4.024 11.241 9.249 -0.2208 -0.4560 -0.1651 8387TIP3 H186670 3.994 11.229 9.159 0.0471 -1.9621 -0.0738 8387TIP3 H286671 4.119 11.250 9.241 -0.1803 -0.7398 -0.0311 8388TIP3 OH286672 1.071 9.495 0.899 -0.1085 -0.1203 -0.3399 8388TIP3 H186673 1.142 9.469 0.957 -0.9428 0.5417 1.0294 8388TIP3 H286674 1.115 9.536 0.824 1.0138 -1.5315 -0.4863 8389TIP3 OH286675 2.955 10.199 1.159 -0.1468 0.3921 -0.2127 8389TIP3 H186676 2.936 10.247 1.079 2.0156 1.7314 -0.0023 8389TIP3 H286677 2.970 10.109 1.129 3.4218 1.3369 -1.9018 8390TIP3 OH286678 7.323 6.552 11.036 -0.0167 -0.3615 -0.6780 8390TIP3 H186679 7.317 6.635 0.016 0.1429 -0.0690 -1.1519 8390TIP3 H286680 7.410 6.553 10.997 -0.0852 -0.6654 -0.8406 8391TIP3 OH286681 1.804 11.214 10.867 0.3765 -0.2734 -0.6707 8391TIP3 H186682 1.792 11.305 10.894 0.6653 -0.2465 -0.6229 8391TIP3 H286683 1.884 11.187 10.912 0.3262 -0.5309 -0.7361 8392TIP3 OH286684 10.401 0.393 0.140 0.3862 0.3523 -0.3682 8392TIP3 H186685 10.314 0.432 0.137 -0.2430 -0.9701 -0.1942 8392TIP3 H286686 10.458 0.464 0.169 -0.7027 1.1299 -0.0487 8393TIP3 OH286687 8.082 1.475 2.140 0.2502 0.5370 -0.1220 8393TIP3 H186688 8.119 1.465 2.053 -1.9172 -0.1093 -1.0192 8393TIP3 H286689 8.072 1.570 2.151 -1.2807 0.5565 -1.4142 8394TIP3 OH286690 7.851 10.875 1.801 0.7341 0.1221 -0.4377 8394TIP3 H186691 7.765 10.857 1.762 0.5335 2.3321 -1.1423 8394TIP3 H286692 7.914 10.849 1.734 0.5943 -0.6385 -0.2818 8395TIP3 OH286693 1.882 10.748 9.438 -0.5949 0.3359 0.0911 8395TIP3 H186694 1.807 10.720 9.490 0.4908 -0.6717 1.1548 8395TIP3 H286695 1.858 10.836 9.408 -2.1374 0.0857 0.5070 8396TIP3 OH286696 11.962 0.586 1.690 -0.1444 -0.7352 0.6097 8396TIP3 H186697 11.898 0.651 1.659 0.6704 0.1013 0.6590 8396TIP3 H286698 11.932 0.563 1.778 0.3253 0.6294 1.1579 8397TIP3 OH286699 5.902 4.660 2.106 -0.2958 -0.1039 0.1973 8397TIP3 H186700 5.923 4.751 2.085 0.1490 0.2335 1.9445 8397TIP3 H286701 5.963 4.609 2.054 0.0111 0.6217 -0.1733 8398TIP3 OH286702 6.897 9.633 10.164 0.4963 0.3589 0.2667 8398TIP3 H186703 6.981 9.643 10.208 0.5349 2.3794 -0.1777 8398TIP3 H286704 6.836 9.686 10.215 -0.1148 0.3700 -0.4458 8399TIP3 OH286705 8.945 4.023 3.587 0.7856 -0.6215 0.6823 8399TIP3 H186706 8.999 3.965 3.641 0.2777 -0.9007 0.8987 8399TIP3 H286707 8.884 3.964 3.542 0.1810 -0.2566 1.0017 8400TIP3 OH286708 9.298 11.532 8.114 -0.2022 -0.4156 -0.2462 8400TIP3 H186709 9.228 11.547 8.178 -0.0468 -2.1572 0.3778 8400TIP3 H286710 9.301 11.437 8.102 2.2561 -0.4466 0.0020 8401TIP3 OH286711 10.098 2.936 7.708 0.2890 -0.2619 -0.4264 8401TIP3 H186712 10.103 2.952 7.614 1.0285 1.6292 -0.1084 8401TIP3 H286713 10.004 2.942 7.728 0.2083 0.2264 -0.9155 8402TIP3 OH286714 8.794 4.308 0.018 0.1398 0.2639 0.0269 8402TIP3 H186715 8.810 4.311 0.113 -0.2796 -1.2850 0.1759 8402TIP3 H286716 8.865 4.254 11.052 0.4706 1.0735 -0.6051 8403TIP3 OH286717 1.334 5.994 10.237 -0.1301 0.5939 0.3531 8403TIP3 H186718 1.393 5.928 10.273 -0.9494 0.0814 0.7754 8403TIP3 H286719 1.316 6.053 10.311 -0.5738 0.4324 0.3792 8404TIP3 OH286720 5.607 11.338 8.965 -0.2876 0.0568 -0.4782 8404TIP3 H186721 5.677 11.277 8.989 -0.1752 -0.8144 -2.7998 8404TIP3 H286722 5.652 11.422 8.953 -0.4226 0.6999 2.5789 8405TIP3 OH286723 8.659 4.241 0.496 -0.1183 -0.5749 0.0855 8405TIP3 H186724 8.717 4.249 0.421 -0.8927 1.5065 -0.3707 8405TIP3 H286725 8.706 4.283 0.568 -0.1035 -1.0021 0.3314 8406TIP3 OH286726 8.106 0.764 8.498 0.2348 0.4016 0.0481 8406TIP3 H186727 8.172 0.698 8.519 0.8567 1.1318 0.4565 8406TIP3 H286728 8.109 0.773 8.403 1.4542 1.1395 0.1291 8407TIP3 OH286729 1.394 7.341 0.672 0.2661 -0.5810 -0.8222 8407TIP3 H186730 1.317 7.286 0.684 -1.4855 1.9374 0.4117 8407TIP3 H286731 1.433 7.348 0.759 -0.4519 1.2581 -0.5960 8408TIP3 OH286732 7.215 0.132 9.608 0.1965 0.6301 0.4255 8408TIP3 H186733 7.289 0.072 9.604 -0.1888 0.0825 1.2260 8408TIP3 H286734 7.163 0.111 9.531 -0.1959 -0.4262 0.9601 8409TIP3 OH286735 1.708 10.064 1.076 -0.4493 0.5816 -0.3191 8409TIP3 H186736 1.745 10.151 1.089 2.5708 -0.5687 -0.4815 8409TIP3 H286737 1.719 10.046 0.983 0.3541 -0.5178 -0.0381 8410TIP3 OH286738 12.025 12.019 2.084 -0.2103 -0.0497 -0.2406 8410TIP3 H186739 12.099 11.964 2.058 -2.0818 -2.3057 -1.2540 8410TIP3 H286740 12.017 12.084 2.015 0.5789 -0.0270 -0.3142 8411TIP3 OH286741 4.847 10.087 3.354 -0.4157 -0.1691 -0.0144 8411TIP3 H186742 4.809 10.112 3.270 0.1315 -1.2505 -0.5966 8411TIP3 H286743 4.935 10.057 3.333 -0.5637 -1.2554 0.8171 8412TIP3 OH286744 0.175 7.821 2.872 0.1191 0.4993 -0.5201 8412TIP3 H186745 0.230 7.890 2.909 -0.4567 0.6826 -0.0003 8412TIP3 H286746 0.110 7.802 2.940 -0.1094 -0.1228 -0.8973 8413TIP3 OH286747 8.139 5.049 8.973 0.2508 -0.5356 0.3419 8413TIP3 H186748 8.157 5.086 8.887 0.7000 0.3608 0.8156 8413TIP3 H286749 8.140 4.954 8.959 -1.7152 -0.4203 -1.0518 8414TIP3 OH286750 1.337 6.116 2.381 -0.4249 -0.4166 -0.0058 8414TIP3 H186751 1.289 6.035 2.365 -0.4131 -0.5659 0.7046 8414TIP3 H286752 1.364 6.111 2.473 0.8461 -0.2892 -0.3554 8415TIP3 OH286753 2.183 9.903 7.721 0.5038 0.3567 0.8425 8415TIP3 H186754 2.256 9.953 7.683 1.6165 -2.4763 -1.1633 8415TIP3 H286755 2.108 9.961 7.714 2.1989 2.7731 1.3635 8416TIP3 OH286756 2.530 6.485 3.567 0.0130 -0.3310 -0.5034 8416TIP3 H186757 2.620 6.455 3.556 0.0867 -0.1194 -0.4953 8416TIP3 H286758 2.537 6.580 3.572 -0.3347 -0.2205 -1.7755 8417TIP3 OH286759 9.235 1.314 2.741 -0.1717 -0.4173 0.1745 8417TIP3 H186760 9.251 1.304 2.647 -0.1623 -0.0394 0.1315 8417TIP3 H286761 9.151 1.271 2.756 -0.9812 0.9169 -0.3195 8418TIP3 OH286762 0.227 1.997 2.261 0.5621 -0.0236 -0.0621 8418TIP3 H186763 0.204 1.948 2.340 1.2615 0.0146 0.1743 8418TIP3 H286764 0.265 2.079 2.294 -0.8899 0.8390 -0.4541 8419TIP3 OH286765 1.369 3.626 1.327 0.2969 0.5664 -0.4465 8419TIP3 H186766 1.308 3.558 1.356 3.0113 -1.0401 1.9202 8419TIP3 H286767 1.377 3.612 1.232 -0.4834 -1.3005 -0.2760 8420TIP3 OH286768 8.269 7.233 10.086 -0.3379 -0.6597 0.0336 8420TIP3 H186769 8.186 7.258 10.127 0.1056 -2.1263 1.9523 8420TIP3 H286770 8.320 7.314 10.084 -0.2461 -0.5654 2.8109 8421TIP3 OH286771 10.712 11.613 2.317 -0.0256 -0.7191 0.0769 8421TIP3 H186772 10.766 11.628 2.239 0.5576 -1.2120 0.3839 8421TIP3 H286773 10.758 11.546 2.366 0.6555 0.9520 1.8543 8422TIP3 OH286774 7.764 4.476 9.242 0.0323 0.0629 0.6395 8422TIP3 H186775 7.669 4.490 9.249 -0.1513 -0.9727 0.4007 8422TIP3 H286776 7.790 4.447 9.330 -0.1314 -1.0168 0.3477 8423TIP3 OH286777 0.683 3.923 2.094 0.5051 -0.2497 -0.0115 8423TIP3 H186778 0.606 3.886 2.051 0.0064 -0.3307 0.9108 8423TIP3 H286779 0.756 3.903 2.036 -0.2130 0.0894 -1.0472 8424TIP3 OH286780 1.192 12.101 8.839 -0.2000 -0.4069 -0.3781 8424TIP3 H186781 1.234 12.042 8.777 1.9957 2.7401 -2.1998 8424TIP3 H286782 1.145 12.164 8.784 -1.0803 0.5248 1.3368 8425TIP3 OH286783 5.495 12.060 2.068 -0.0903 0.0731 -0.1708 8425TIP3 H186784 5.590 12.071 2.068 -0.0444 -0.0385 -1.9906 8425TIP3 H286785 5.481 11.968 2.092 0.3166 -0.1851 -0.9152 8426TIP3 OH286786 9.421 4.745 8.205 -0.5089 0.9221 0.2717 8426TIP3 H186787 9.440 4.730 8.298 0.1618 -0.3091 -0.0414 8426TIP3 H286788 9.370 4.668 8.179 -1.7407 1.8332 -0.1122 8427TIP3 OH286789 9.125 8.151 10.755 0.2381 0.0320 -0.3002 8427TIP3 H186790 9.126 8.093 10.831 -0.2350 0.3521 -0.0509 8427TIP3 H286791 9.207 8.131 10.709 0.4339 -0.2959 0.1877 8428TIP3 OH286792 7.858 10.025 8.411 0.8433 -0.3301 0.0181 8428TIP3 H186793 7.827 10.008 8.500 0.5995 -1.8535 -0.3154 8428TIP3 H286794 7.894 9.941 8.383 0.4315 -0.0280 -1.5040 8429TIP3 OH286795 8.465 6.444 8.894 -0.3602 -0.4340 -0.0469 8429TIP3 H186796 8.471 6.445 8.798 0.6094 -0.4981 0.0062 8429TIP3 H286797 8.527 6.377 8.921 0.7349 0.8404 0.7209 8430TIP3 OH286798 9.794 11.167 1.837 -0.7267 0.5007 -0.5071 8430TIP3 H186799 9.796 11.168 1.933 -0.4615 0.2036 -0.5078 8430TIP3 H286800 9.842 11.088 1.813 -1.2239 0.3060 -0.8786 8431TIP3 OH286801 0.409 12.156 3.712 0.1483 -0.4277 -0.2913 8431TIP3 H186802 0.467 12.082 3.727 -1.3964 -1.5636 0.3798 8431TIP3 H286803 0.350 12.126 3.642 0.2059 0.5909 -0.7861 8432TIP3 OH286804 5.348 6.928 9.452 -0.0435 0.0884 0.3817 8432TIP3 H186805 5.313 7.011 9.484 -1.1166 0.2779 -1.1925 8432TIP3 H286806 5.404 6.952 9.378 2.0024 -0.3837 1.6752 8433TIP3 OH286807 0.960 7.860 0.017 -0.3689 0.0435 -0.2358 8433TIP3 H186808 0.905 7.889 0.089 -2.9687 -2.6525 -0.9543 8433TIP3 H286809 1.048 7.855 0.054 -1.2957 0.4862 2.1888 8434TIP3 OH286810 9.339 1.209 2.970 0.3260 0.1208 0.2138 8434TIP3 H186811 9.282 1.236 3.042 0.4166 0.2857 0.2236 8434TIP3 H286812 9.297 1.245 2.892 0.6643 0.6418 0.2682 8435TIP3 OH286813 11.337 0.452 10.834 -0.2867 0.5497 0.3042 8435TIP3 H186814 11.402 0.450 10.764 0.1280 -1.1271 0.6850 8435TIP3 H286815 11.253 0.448 10.789 -0.0266 -0.3677 -0.1192 8436TIP3 OH286816 2.486 8.043 1.406 0.3541 -0.2334 0.1897 8436TIP3 H186817 2.484 8.004 1.494 0.4860 0.8547 0.6930 8436TIP3 H286818 2.485 8.138 1.422 0.4402 -0.0216 -0.9859 8437TIP3 OH286819 10.385 0.648 9.253 -0.1152 0.4870 0.2200 8437TIP3 H186820 10.466 0.689 9.223 0.6216 -1.0290 0.0130 8437TIP3 H286821 10.373 0.574 9.193 -0.8312 -0.2057 1.1928 8438TIP3 OH286822 5.791 0.217 1.084 -0.2846 -0.3063 0.4462 8438TIP3 H186823 5.799 0.308 1.055 -0.3146 0.0103 1.3934 8438TIP3 H286824 5.868 0.173 1.046 -0.5459 -0.0141 -0.4441 8439TIP3 OH286825 0.391 0.689 3.742 0.2372 -0.1822 0.5044 8439TIP3 H186826 0.317 0.738 3.776 2.2760 2.8135 1.0557 8439TIP3 H286827 0.421 0.739 3.666 1.1631 -1.8117 -0.2704 8440TIP3 OH286828 0.971 0.200 10.862 -0.4421 -0.4976 -0.0784 8440TIP3 H186829 0.987 0.192 10.768 -0.1035 0.2090 -0.0870 8440TIP3 H286830 1.032 0.139 10.903 -0.4451 -0.6525 -0.3049 8441TIP3 OH286831 2.241 3.176 1.545 -0.0531 0.1477 -0.2448 8441TIP3 H186832 2.266 3.178 1.452 4.0810 2.2937 0.6432 8441TIP3 H286833 2.286 3.099 1.580 0.2218 0.5514 0.3094 8442TIP3 OH286834 11.327 2.427 1.391 0.0329 -0.0905 -0.1144 8442TIP3 H186835 11.323 2.486 1.466 -2.0135 0.8149 -0.8569 8442TIP3 H286836 11.282 2.474 1.321 0.2061 -1.6857 -1.3583 8443TIP3 OH286837 10.217 10.008 8.864 0.0885 0.0708 -0.1408 8443TIP3 H186838 10.148 10.073 8.871 0.5000 0.6057 -0.8625 8443TIP3 H286839 10.278 10.030 8.934 -1.1394 -1.2777 1.4347 8444TIP3 OH286840 6.261 5.350 8.628 0.5783 0.3403 0.0357 8444TIP3 H186841 6.287 5.340 8.719 0.0969 1.0584 0.2580 8444TIP3 H286842 6.331 5.402 8.588 1.5300 -1.1961 -0.3777 8445TIP3 OH286843 3.191 4.671 1.025 0.0761 -0.3036 0.0036 8445TIP3 H186844 3.133 4.599 0.999 -0.5520 0.1287 0.1884 8445TIP3 H286845 3.169 4.743 0.966 0.1832 -0.0258 0.2996 8446TIP3 OH286846 9.197 1.255 3.569 0.5042 -0.1883 0.3963 8446TIP3 H186847 9.191 1.320 3.499 4.6736 0.3258 0.2677 8446TIP3 H286848 9.178 1.305 3.649 0.0496 0.2875 -0.0027 8447TIP3 OH286849 2.600 5.882 2.996 0.2322 0.1316 0.1979 8447TIP3 H186850 2.521 5.893 2.943 1.4585 -1.0856 -2.0400 8447TIP3 H286851 2.569 5.854 3.081 -1.7527 -0.2768 -0.6124 8448TIP3 OH286852 8.296 2.751 10.845 -0.0078 -0.1998 0.0785 8448TIP3 H186853 8.376 2.778 10.799 -0.1006 0.5293 0.3381 8448TIP3 H286854 8.244 2.707 10.778 0.9933 -1.5289 0.1101 8449TIP3 OH286855 10.976 8.731 0.880 -0.8030 0.5255 -0.7301 8449TIP3 H186856 10.971 8.827 0.877 -0.2500 0.5295 -2.1827 8449TIP3 H286857 11.068 8.713 0.902 -0.8977 0.3271 -0.4940 8450TIP3 OH286858 2.051 9.540 3.103 0.1414 0.4786 -0.4419 8450TIP3 H186859 2.035 9.561 3.195 -0.2435 1.4877 -0.7209 8450TIP3 H286860 2.089 9.452 3.104 1.8906 1.1872 0.8143 8451TIP3 OH286861 1.039 8.898 1.079 0.5184 0.9552 -0.5672 8451TIP3 H186862 1.106 8.835 1.107 -1.9725 -1.0107 1.4077 8451TIP3 H286863 1.080 8.983 1.092 2.3889 -0.1350 1.3468 8452TIP3 OH286864 2.943 9.860 8.070 0.3782 0.1192 -0.3394 8452TIP3 H186865 2.900 9.934 8.029 -1.0602 -0.5443 -0.0773 8452TIP3 H286866 2.934 9.875 8.164 -0.3575 -0.6009 -0.2798 8453TIP3 OH286867 8.715 2.920 0.710 -0.3376 0.0061 -0.0869 8453TIP3 H186868 8.786 2.856 0.709 -0.8312 -0.5654 -1.7525 8453TIP3 H286869 8.688 2.927 0.619 -2.2589 0.4143 0.4695 8454TIP3 OH286870 9.513 0.965 7.685 -0.7476 -0.4706 -0.2967 8454TIP3 H186871 9.528 1.013 7.604 -0.0803 0.1493 0.1918 8454TIP3 H286872 9.571 0.889 7.680 -0.8676 -0.5505 -0.4896 8455TIP3 OH286873 0.302 1.395 0.626 -1.0137 -0.4370 -0.0434 8455TIP3 H186874 0.305 1.299 0.627 -0.5689 -0.4778 -1.8246 8455TIP3 H286875 0.373 1.420 0.566 -0.7352 1.0373 0.8572 8456TIP3 OH286876 2.637 1.855 2.054 0.0193 -0.7907 0.4066 8456TIP3 H186877 2.707 1.873 1.991 0.5159 -0.5869 1.0175 8456TIP3 H286878 2.578 1.795 2.007 -0.6109 0.7922 -0.9486 8457TIP3 OH286879 5.953 3.755 8.016 0.3138 -0.1811 -0.2175 8457TIP3 H186880 6.020 3.782 8.078 0.0152 -1.1093 0.5317 8457TIP3 H286881 5.969 3.661 8.002 1.0197 0.2127 -2.3619 8458TIP3 OH286882 11.052 5.627 9.270 -0.1711 -0.0361 0.2538 8458TIP3 H186883 11.063 5.561 9.201 0.1080 0.4765 -0.1964 8458TIP3 H286884 11.046 5.576 9.350 -1.2885 -0.6984 -0.2157 8459TIP3 OH286885 6.130 6.737 7.910 0.1478 0.0636 0.0171 8459TIP3 H186886 6.148 6.645 7.926 -1.2296 -0.5815 -1.8571 8459TIP3 H286887 6.158 6.753 7.820 0.3120 1.4795 0.2816 8460TIP3 OH286888 11.793 7.405 9.398 -0.0743 -0.6930 -0.1894 8460TIP3 H186889 11.877 7.434 9.433 0.2502 0.0859 -1.5306 8460TIP3 H286890 11.813 7.325 9.350 0.2022 0.2592 -1.7210 8461TIP3 OH286891 9.788 2.378 10.438 0.5961 -0.5283 0.1062 8461TIP3 H186892 9.873 2.421 10.451 0.9949 -0.5938 -1.9377 8461TIP3 H286893 9.740 2.437 10.380 -0.4882 -0.8629 0.6417 8462TIP3 OH286894 2.013 6.534 3.431 -0.2682 0.0375 -0.0679 8462TIP3 H186895 2.075 6.469 3.463 -0.0964 0.2570 0.0466 8462TIP3 H286896 2.037 6.547 3.339 -0.3263 -0.0865 -0.1013 8463TIP3 OH286897 5.798 5.741 10.871 0.1988 0.1701 -0.2354 8463TIP3 H186898 5.873 5.718 10.817 0.9114 -2.3714 1.6289 8463TIP3 H286899 5.811 5.692 10.952 -1.2795 3.0142 1.9173 8464TIP3 OH286900 7.267 0.523 10.195 -0.3142 0.2636 -0.3221 8464TIP3 H186901 7.188 0.494 10.242 -1.0396 2.7472 0.1538 8464TIP3 H286902 7.236 0.545 10.107 0.3258 -0.8547 -0.8488 8465TIP3 OH286903 6.751 1.020 0.584 0.2998 0.4319 0.1071 8465TIP3 H186904 6.754 1.030 0.489 0.9129 0.1557 0.0974 8465TIP3 H286905 6.690 1.088 0.613 -0.5958 -0.0587 -0.5634 8466TIP3 OH286906 0.154 10.093 3.163 -0.2187 0.0704 -0.2260 8466TIP3 H186907 0.202 10.149 3.224 -0.3773 0.0368 -0.0703 8466TIP3 H286908 0.093 10.044 3.218 -0.6332 0.3221 -0.4485 8467TIP3 OH286909 2.699 11.187 10.366 0.2889 0.0268 0.2542 8467TIP3 H186910 2.646 11.200 10.287 2.6684 0.8713 -1.3041 8467TIP3 H286911 2.662 11.247 10.430 -0.3886 0.8840 -0.9067 8468TIP3 OH286912 11.493 10.796 0.540 0.0619 0.0359 0.4661 8468TIP3 H186913 11.514 10.872 0.485 -1.4058 -0.9568 -1.6339 8468TIP3 H286914 11.561 10.732 0.519 -0.6702 -0.4548 -0.5160 8469TIP3 OH286915 6.370 2.829 3.591 -0.0160 0.6288 -0.4486 8469TIP3 H186916 6.360 2.746 3.637 -0.2551 0.4344 -0.8542 8469TIP3 H286917 6.389 2.892 3.661 -0.7783 0.4121 -0.0327 8470TIP3 OH286918 0.776 8.613 9.832 0.4532 -0.0055 0.2896 8470TIP3 H186919 0.717 8.626 9.758 -0.9363 -3.0213 0.7120 8470TIP3 H286920 0.765 8.691 9.886 0.6496 1.7572 -2.0429 8471TIP3 OH286921 5.846 7.249 2.338 -0.5701 0.3066 -0.2388 8471TIP3 H186922 5.894 7.169 2.318 1.4176 1.1233 0.9256 8471TIP3 H286923 5.754 7.226 2.326 0.0538 -1.4052 -2.3866 8472TIP3 OH286924 12.059 5.787 9.277 -0.0978 -0.5379 -0.7610 8472TIP3 H186925 12.036 5.873 9.310 1.4045 -0.1821 -0.5472 8472TIP3 H286926 12.118 5.804 9.203 2.1699 -1.3143 0.7417 8473TIP3 OH286927 0.399 10.307 7.305 0.0802 0.0325 -0.6766 8473TIP3 H186928 0.493 10.289 7.313 0.5037 1.6059 -1.6467 8473TIP3 H286929 0.388 10.338 7.215 -1.0837 1.4043 -0.1121 8474TIP3 OH286930 8.829 10.944 9.453 -0.0162 -0.2415 0.4701 8474TIP3 H186931 8.858 10.870 9.399 0.9305 0.2763 0.2481 8474TIP3 H286932 8.750 10.913 9.496 -0.1034 -1.0878 -0.2850 8475TIP3 OH286933 10.370 10.889 8.267 0.2592 0.5177 0.4681 8475TIP3 H186934 10.381 10.818 8.204 -1.3552 -0.4039 1.1532 8475TIP3 H286935 10.458 10.926 8.278 1.3201 -1.8779 0.6568 8476TIP3 OH286936 10.538 0.021 0.136 -0.3079 0.1522 0.2853 8476TIP3 H186937 10.529 12.100 0.100 0.4586 -0.0207 0.4998 8476TIP3 H286938 10.516 0.078 0.062 -0.4365 -0.2129 0.0358 8477TIP3 OH286939 5.391 4.377 3.561 -0.1800 0.2583 -0.5438 8477TIP3 H186940 5.371 4.409 3.649 -2.8365 -1.1790 -0.5325 8477TIP3 H286941 5.306 4.372 3.518 0.7920 -1.3254 -2.4054 8478TIP3 OH286942 7.859 2.426 9.296 0.4644 0.8335 -0.3047 8478TIP3 H186943 7.912 2.461 9.368 -0.1979 -1.1745 1.2756 8478TIP3 H286944 7.916 2.363 9.253 0.3203 0.8071 -0.4567 8479TIP3 OH286945 10.117 2.108 0.100 -0.1411 0.4734 0.1420 8479TIP3 H186946 10.041 2.109 0.042 1.0261 -2.3764 -1.6525 8479TIP3 H286947 10.081 2.088 0.186 -1.5284 0.4488 -0.4187 8480TIP3 OH286948 5.086 3.248 8.771 -0.3981 -0.3851 -0.8995 8480TIP3 H186949 5.082 3.279 8.680 -0.1459 1.0869 -0.4292 8480TIP3 H286950 5.027 3.306 8.819 -0.8621 -1.4255 -0.1830 8481TIP3 OH286951 9.381 11.584 1.762 0.3038 0.8025 0.3056 8481TIP3 H186952 9.450 11.621 1.706 -0.1769 1.6949 0.2980 8481TIP3 H286953 9.420 11.580 1.849 -0.3663 3.5350 0.8177 8482TIP3 OH286954 2.016 0.488 7.265 0.6098 0.1461 0.0587 8482TIP3 H186955 1.986 0.409 7.309 -0.9600 -1.2007 -3.1216 8482TIP3 H286956 1.939 0.544 7.260 0.5155 -0.0975 -1.6206 8483TIP3 OH286957 2.063 3.980 8.324 -0.3081 0.0944 0.0708 8483TIP3 H186958 2.043 3.957 8.415 -0.4943 0.5102 0.1383 8483TIP3 H286959 1.995 3.934 8.273 -1.4212 1.4221 0.2953 8484TIP3 OH286960 9.064 9.565 1.564 -0.2597 -0.0894 -0.3211 8484TIP3 H186961 9.023 9.625 1.626 -0.9264 -1.2960 0.4423 8484TIP3 H286962 9.143 9.611 1.535 0.8041 0.0288 2.4072 8485TIP3 OH286963 9.396 0.855 1.854 0.2487 -0.5988 -0.3567 8485TIP3 H186964 9.348 0.837 1.935 0.2609 -1.2204 -0.4806 8485TIP3 H286965 9.409 0.949 1.854 0.4199 -0.6195 0.4642 8486TIP3 OH286966 1.521 7.411 8.664 -0.1051 0.3960 -0.5772 8486TIP3 H186967 1.609 7.373 8.665 -0.4953 -0.5478 0.5339 8486TIP3 H286968 1.499 7.420 8.571 1.4252 1.3095 -0.8722 8487TIP3 OH286969 9.876 11.683 3.554 0.2064 0.4061 -0.5528 8487TIP3 H186970 9.792 11.656 3.593 1.2087 0.2723 1.6325 8487TIP3 H286971 9.927 11.718 3.627 2.1139 0.4185 -1.8163 8488TIP3 OH286972 9.399 4.512 8.345 0.4066 0.1379 0.0324 8488TIP3 H186973 9.308 4.517 8.374 0.5955 -1.7154 1.0662 8488TIP3 H286974 9.444 4.578 8.397 -0.0943 0.0945 0.5270 8489TIP3 OH286975 9.970 7.137 0.622 -0.7618 0.3220 -0.1612 8489TIP3 H186976 10.010 7.224 0.627 0.1527 -0.1128 0.2433 8489TIP3 H286977 9.943 7.117 0.712 -2.6351 0.9233 -0.5320 8490TIP3 OH286978 0.867 5.873 8.358 0.7820 -0.6082 0.3545 8490TIP3 H186979 0.806 5.807 8.326 0.6600 -1.4420 2.2084 8490TIP3 H286980 0.869 5.860 8.453 0.8662 1.9641 0.7655 8491TIP3 OH286981 4.155 8.193 10.703 0.1926 -0.6477 0.5702 8491TIP3 H186982 4.074 8.204 10.653 1.1497 -1.2327 -1.2015 8491TIP3 H286983 4.189 8.281 10.713 0.3185 -0.5722 -0.4262 8492TIP3 OH286984 9.113 1.208 1.508 0.3783 -0.1313 0.1399 8492TIP3 H186985 9.162 1.126 1.508 1.4119 0.4620 -0.5216 8492TIP3 H286986 9.163 1.266 1.566 0.1286 0.3011 -0.0727 8493TIP3 OH286987 0.670 8.769 10.266 0.2015 -0.0732 -0.4538 8493TIP3 H186988 0.631 8.696 10.313 -0.9782 -0.2964 -1.7199 8493TIP3 H286989 0.758 8.739 10.242 0.6218 -0.1509 1.0919 8494TIP3 OH286990 4.045 8.253 0.345 0.5768 0.6289 0.1375 8494TIP3 H186991 4.071 8.174 0.296 1.6031 0.3868 1.0371 8494TIP3 H286992 3.952 8.241 0.363 1.2038 -1.6313 2.4328 8495TIP3 OH286993 8.684 1.643 1.839 -0.1503 -0.5058 -0.2753 8495TIP3 H186994 8.771 1.604 1.827 -0.7360 -1.8230 -0.3748 8495TIP3 H286995 8.624 1.583 1.796 -0.9768 1.2383 -1.6710 8496TIP3 OH286996 5.833 0.795 9.560 -0.0423 0.1622 0.0889 8496TIP3 H186997 5.860 0.807 9.650 0.6626 -1.0266 0.0496 8496TIP3 H286998 5.900 0.738 9.521 -0.2843 0.7148 -1.2017 8497TIP3 OH286999 11.987 4.495 7.661 0.6445 -0.1392 -0.4085 8497TIP3 H187000 11.899 4.466 7.634 0.4784 -1.9566 1.7948 8497TIP3 H287001 11.971 4.547 7.740 1.5426 -0.2838 -0.1261 8498TIP3 OH287002 7.170 0.021 7.963 0.0314 -1.1594 0.2352 8498TIP3 H187003 7.220 0.098 7.992 -0.7902 0.3138 -1.9238 8498TIP3 H287004 7.231 12.141 7.908 -0.4760 -0.0091 -1.4133 8499TIP3 OH287005 2.229 6.462 9.021 0.3939 0.2438 0.8427 8499TIP3 H187006 2.176 6.387 8.994 -1.2019 1.0882 1.4402 8499TIP3 H287007 2.316 6.445 8.985 -0.6740 -0.4144 -1.6466 8500TIP3 OH287008 11.556 6.648 1.483 0.6053 -0.0809 -0.1780 8500TIP3 H187009 11.615 6.577 1.508 -0.8407 -1.3287 -0.1680 8500TIP3 H287010 11.536 6.632 1.390 1.1437 0.9827 -0.4978 8501TIP3 OH287011 4.395 10.248 10.782 0.1259 -0.4197 -0.0680 8501TIP3 H187012 4.340 10.302 10.726 -0.9319 0.1716 1.5009 8501TIP3 H287013 4.467 10.305 10.808 -0.6903 0.0945 1.1304 8502TIP3 OH287014 1.368 11.718 7.096 0.4150 0.2749 0.1806 8502TIP3 H187015 1.276 11.712 7.071 0.7710 0.3320 -1.2227 8502TIP3 H287016 1.375 11.665 7.175 -0.5164 -1.0234 -0.5756 8503TIP3 OH287017 4.831 11.150 2.717 0.0570 0.5119 0.2535 8503TIP3 H187018 4.852 11.200 2.796 -0.5754 -0.7854 1.2657 8503TIP3 H287019 4.916 11.120 2.684 0.1737 -1.5271 2.2010 8504TIP3 OH287020 1.269 1.831 9.478 0.0057 -0.0228 0.1796 8504TIP3 H187021 1.328 1.815 9.405 -1.5642 -0.1077 -1.1316 8504TIP3 H287022 1.319 1.886 9.539 1.2567 0.2567 -1.0675 8505TIP3 OH287023 8.720 9.690 0.469 -0.2547 0.3115 0.1121 8505TIP3 H187024 8.683 9.743 0.397 1.4462 -0.1601 -1.1840 8505TIP3 H287025 8.644 9.646 0.508 -1.4385 1.9263 -0.2422 8506TIP3 OH287026 3.947 4.289 10.190 0.7877 0.0122 0.6191 8506TIP3 H187027 3.858 4.289 10.154 0.0858 -1.6775 2.1723 8506TIP3 H287028 3.980 4.378 10.173 -1.4080 0.8721 0.5173 8507TIP3 OH287029 10.857 8.270 0.508 0.0235 0.1006 0.2322 8507TIP3 H187030 10.767 8.297 0.488 -0.0507 0.5663 1.1208 8507TIP3 H287031 10.909 8.307 0.438 -0.4834 -0.2412 -0.3390 8508TIP3 OH287032 1.618 10.802 10.688 0.3816 -0.0480 -0.2522 8508TIP3 H187033 1.578 10.823 10.604 2.1904 0.2232 -1.0778 8508TIP3 H287034 1.707 10.838 10.683 0.3507 0.4996 2.0023 8509TIP3 OH287035 4.997 2.933 10.829 0.0835 -0.2577 0.2310 8509TIP3 H187036 5.069 2.876 10.853 0.1685 -0.0674 0.4325 8509TIP3 H287037 5.031 3.022 10.843 0.2219 -0.1309 -0.8081 8510TIP3 OH287038 1.570 0.935 10.725 0.4415 -0.4241 -0.0256 8510TIP3 H187039 1.582 1.026 10.751 -0.4197 -0.7026 1.4794 8510TIP3 H287040 1.606 0.885 10.798 0.3078 -1.2962 -0.5425 8511TIP3 OH287041 10.472 1.619 9.719 -0.4128 -0.2073 -0.0099 8511TIP3 H187042 10.544 1.650 9.664 -0.0509 0.1078 0.6329 8511TIP3 H287043 10.473 1.677 9.795 -1.5882 0.0438 -0.1580 8512TIP3 OH287044 3.385 6.406 3.155 0.2284 -0.2413 -0.0789 8512TIP3 H187045 3.314 6.412 3.220 -1.4714 -2.1361 -1.6274 8512TIP3 H287046 3.398 6.496 3.125 -3.1862 -0.0167 -1.3437 8513TIP3 OH287047 2.054 0.556 8.797 0.0251 -0.3835 -0.2610 8513TIP3 H187048 2.074 0.544 8.704 -1.3753 0.3811 -0.7020 8513TIP3 H287049 1.969 0.513 8.809 -0.3804 0.5520 0.3691 8514TIP3 OH287050 11.356 11.972 3.058 -0.3550 0.3107 -0.4177 8514TIP3 H187051 11.326 12.063 3.048 0.4405 0.5109 -1.0369 8514TIP3 H287052 11.385 11.966 3.149 2.0527 1.4397 -1.0531 8515TIP3 OH287053 10.437 5.721 9.553 0.1517 -0.5820 0.3442 8515TIP3 H187054 10.385 5.772 9.490 0.4770 -0.4369 0.1905 8515TIP3 H287055 10.513 5.776 9.571 0.2059 -0.7544 0.6404 8516TIP3 OH287056 9.434 8.470 7.384 -0.0044 -0.6153 0.5550 8516TIP3 H187057 9.394 8.384 7.370 1.7194 -1.2472 -0.9352 8516TIP3 H287058 9.527 8.455 7.373 0.3041 1.5586 -0.3028 8517TIP3 OH287059 4.346 7.066 9.161 0.2092 -0.2242 0.4077 8517TIP3 H187060 4.422 7.008 9.167 0.3174 -0.1224 0.0547 8517TIP3 H287061 4.367 7.139 9.219 -0.6498 -1.3179 2.1819 8518TIP3 OH287062 5.906 7.578 1.398 0.7034 -0.0001 -0.0292 8518TIP3 H187063 5.878 7.669 1.393 -0.0602 -0.1512 1.1594 8518TIP3 H287064 5.996 7.579 1.364 -0.4113 0.5973 -3.2823 8519TIP3 OH287065 3.280 4.060 0.585 0.6545 -0.5118 -0.2586 8519TIP3 H187066 3.260 4.140 0.634 -0.6326 -0.3681 -0.9720 8519TIP3 H287067 3.196 4.015 0.578 0.9175 -0.7938 -1.8575 8520TIP3 OH287068 5.813 9.990 3.100 -0.0521 0.1407 0.5574 8520TIP3 H187069 5.831 10.022 3.011 1.8921 2.3032 1.6009 8520TIP3 H287070 5.819 9.895 3.093 0.3580 0.2706 -1.5650 8521TIP3 OH287071 5.098 1.036 8.339 -0.2206 0.3264 0.1532 8521TIP3 H187072 5.173 1.006 8.391 0.4033 0.1992 -0.8015 8521TIP3 H287073 5.070 1.117 8.382 0.7386 0.6067 0.2699 8522TIP3 OH287074 10.193 9.670 8.012 0.3262 0.0553 -0.0516 8522TIP3 H187075 10.129 9.697 8.078 -1.0013 1.0396 -1.6416 8522TIP3 H287076 10.234 9.752 7.983 0.0809 -0.2125 -1.2038 8523TIP3 OH287077 9.279 11.332 0.515 0.5808 0.1035 0.6446 8523TIP3 H187078 9.232 11.336 0.599 1.0342 1.5295 0.8633 8523TIP3 H287079 9.328 11.415 0.512 -0.7847 0.9103 -1.8304 8524TIP3 OH287080 8.026 6.226 9.373 0.3850 -0.3998 0.0747 8524TIP3 H187081 8.071 6.305 9.403 0.5499 -0.4238 -0.1124 8524TIP3 H287082 8.061 6.157 9.429 0.7434 -0.4556 -0.2194 8525TIP3 OH287083 12.108 10.361 9.848 0.3140 0.2904 0.2397 8525TIP3 H187084 12.134 10.350 9.939 1.3665 0.2048 -0.0578 8525TIP3 H287085 12.104 10.271 9.814 -2.5443 0.1125 0.8228 8526TIP3 OH287086 6.800 0.072 7.887 1.0290 0.6386 0.2351 8526TIP3 H187087 6.894 0.064 7.903 0.6233 -1.1798 2.1510 8526TIP3 H287088 6.779 0.162 7.911 1.6254 -0.1225 4.1536 8527TIP3 OH287089 7.471 4.674 0.103 0.6748 -0.1314 -0.4294 8527TIP3 H187090 7.401 4.655 0.040 0.4600 1.8808 -0.8653 8527TIP3 H287091 7.472 4.598 0.161 -1.7716 -0.3201 -0.5107 8528TIP3 OH287092 4.287 1.689 10.057 0.0086 0.3473 -1.0001 8528TIP3 H187093 4.224 1.755 10.026 -1.1864 -0.7822 -1.0485 8528TIP3 H287094 4.269 1.680 10.150 -1.1870 -1.3039 -1.3608 8529TIP3 OH287095 7.709 3.453 2.656 0.3124 0.5688 -0.3266 8529TIP3 H187096 7.642 3.503 2.703 -0.2980 -0.1938 -0.3586 8529TIP3 H287097 7.789 3.466 2.707 -0.3622 -0.3260 1.0316 8530TIP3 OH287098 0.484 3.413 8.273 0.0730 -0.2879 0.3332 8530TIP3 H187099 0.500 3.502 8.306 0.1126 0.4443 -1.5509 8530TIP3 H287100 0.566 3.367 8.287 -0.0037 -0.1122 1.5039 8531TIP3 OH287101 3.360 0.957 10.674 -0.9785 -0.4467 -0.1080 8531TIP3 H187102 3.456 0.963 10.676 -0.9173 1.7915 -2.7577 8531TIP3 H287103 3.331 1.018 10.741 -0.4757 0.4151 -0.6437 8532TIP3 OH287104 1.954 7.370 0.872 -0.0836 -0.2776 0.1713 8532TIP3 H187105 1.916 7.456 0.855 2.6045 0.7423 -1.1526 8532TIP3 H287106 1.880 7.309 0.863 -1.4631 1.5771 -2.0196 8533TIP3 OH287107 5.956 10.383 3.058 -0.0430 0.1614 -0.2605 8533TIP3 H187108 6.017 10.402 3.128 -0.5241 1.4410 -0.1495 8533TIP3 H287109 5.963 10.289 3.044 -0.2530 -0.2011 1.7993 8534TIP3 OH287110 11.992 3.404 1.433 -0.0927 0.1527 0.5079 8534TIP3 H187111 11.964 3.335 1.493 1.2472 -0.1142 0.8746 8534TIP3 H287112 12.066 3.446 1.478 0.2241 0.6706 -0.4695 8535TIP3 OH287113 2.289 11.107 10.717 -0.0381 0.2036 0.0136 8535TIP3 H187114 2.292 11.014 10.742 1.6090 -0.0491 -1.0152 8535TIP3 H287115 2.285 11.106 10.621 0.0782 1.2069 -0.0118 8536TIP3 OH287116 2.069 1.334 2.181 0.6146 0.1321 0.2044 8536TIP3 H187117 2.137 1.374 2.235 1.4598 0.3812 -0.9997 8536TIP3 H287118 2.117 1.290 2.110 -0.4300 -0.6829 -0.0239 8537TIP3 OH287119 10.287 7.199 9.115 0.8207 0.7766 -0.0736 8537TIP3 H187120 10.275 7.291 9.091 -0.7911 0.3935 -0.8631 8537TIP3 H287121 10.312 7.157 9.033 -0.8113 0.1247 -0.2646 8538TIP3 OH287122 11.879 0.477 8.537 0.1948 0.2494 1.0130 8538TIP3 H187123 11.966 0.467 8.498 -0.3432 0.0147 -0.1946 8538TIP3 H287124 11.875 0.409 8.605 1.3159 0.9409 1.8026 8539TIP3 OH287125 10.324 5.157 8.529 -0.2484 0.7290 0.2402 8539TIP3 H187126 10.405 5.106 8.536 -0.3303 0.6421 0.5387 8539TIP3 H287127 10.291 5.137 8.441 -1.4244 -1.4494 1.0992 8540TIP3 OH287128 11.475 9.569 7.536 -0.3113 -0.3010 0.1038 8540TIP3 H187129 11.562 9.570 7.497 0.2638 -0.9270 1.3132 8540TIP3 H287130 11.426 9.636 7.489 0.3300 -1.0505 -1.6852 8541TIP3 OH287131 1.324 0.739 3.746 0.0239 -0.5726 0.5289 8541TIP3 H187132 1.276 0.815 3.715 1.0649 -0.1484 -0.0786 8541TIP3 H287133 1.261 0.667 3.741 -1.0873 0.2815 1.4467 8542TIP3 OH287134 2.716 0.610 8.415 0.4173 0.4386 -0.2227 8542TIP3 H187135 2.769 0.531 8.406 0.6529 0.3327 1.7328 8542TIP3 H287136 2.739 0.663 8.338 -0.8273 -1.9358 -2.3885 8543TIP3 OH287137 4.385 11.849 1.970 -0.2135 0.0905 -0.2479 8543TIP3 H187138 4.428 11.884 2.047 0.4040 -0.2353 -0.4419 8543TIP3 H287139 4.333 11.922 1.936 -3.1644 -0.6050 2.3068 8544TIP3 OH287140 1.422 8.358 1.403 -0.1315 -0.2195 -0.0497 8544TIP3 H187141 1.410 8.266 1.423 -1.3281 0.0790 0.7263 8544TIP3 H287142 1.377 8.404 1.474 1.9748 1.0031 0.5685 8545TIP3 OH287143 3.051 9.947 10.996 0.4540 0.5036 -0.1217 8545TIP3 H187144 3.028 9.871 10.943 -1.2109 1.0389 -0.2278 8545TIP3 H287145 3.065 9.912 0.016 -0.7523 0.1045 -0.0691 8546TIP3 OH287146 1.322 9.496 8.798 0.0875 0.4570 0.2937 8546TIP3 H187147 1.228 9.486 8.810 0.1257 -0.5234 -0.1575 8546TIP3 H287148 1.350 9.414 8.757 0.9844 1.1359 -0.4767 8547TIP3 OH287149 5.096 11.394 9.674 -0.2828 -0.0716 0.2291 8547TIP3 H187150 5.040 11.471 9.672 -1.6658 -1.0526 -1.4787 8547TIP3 H287151 5.061 11.340 9.745 -0.2704 0.1885 0.4323 8548TIP3 OH287152 11.760 8.727 2.020 0.4574 -0.2919 0.1658 8548TIP3 H187153 11.832 8.753 2.078 -0.6957 0.1712 1.4145 8548TIP3 H287154 11.802 8.670 1.955 1.8443 -0.5400 1.2351 8549TIP3 OH287155 0.328 5.934 10.194 0.1044 -0.1957 0.0170 8549TIP3 H187156 0.324 5.947 10.289 0.6920 -1.3907 0.2339 8549TIP3 H287157 0.269 6.000 10.158 0.7006 1.0171 1.1364 8550TIP3 OH287158 7.834 9.531 10.826 -0.3562 -0.1870 -0.0182 8550TIP3 H187159 7.903 9.465 10.815 -0.9390 -0.9790 0.8990 8550TIP3 H287160 7.825 9.541 10.921 0.7807 2.3914 -0.0917 8551TIP3 OH287161 8.886 3.083 0.076 0.0314 -0.2094 -0.2617 8551TIP3 H187162 8.844 3.046 0.154 0.0739 -1.2237 -0.6977 8551TIP3 H287163 8.832 3.053 0.003 0.3731 0.1639 -0.6778 8552TIP3 OH287164 2.605 10.467 8.072 0.2597 -1.0068 0.1684 8552TIP3 H187165 2.556 10.519 8.136 1.8543 -0.1826 0.7868 8552TIP3 H287166 2.563 10.485 7.988 0.5715 1.0844 0.4114 8553TIP3 OH287167 4.306 9.715 10.520 -0.0698 -0.6166 -0.1254 8553TIP3 H187168 4.325 9.621 10.529 0.5007 -0.3533 1.7590 8553TIP3 H287169 4.368 9.745 10.453 0.2561 -1.4499 -0.2137 8554TIP3 OH287170 0.445 6.331 3.257 0.6831 -0.4321 0.0478 8554TIP3 H187171 0.411 6.357 3.171 1.0219 0.4079 0.1530 8554TIP3 H287172 0.530 6.291 3.238 0.5439 -0.6800 -0.0498 8555TIP3 OH287173 10.294 10.013 1.786 0.0357 0.5755 0.1239 8555TIP3 H187174 10.276 10.031 1.693 1.2248 -3.9543 -1.2743 8555TIP3 H287175 10.390 10.005 1.790 -0.0704 -0.1954 1.4986 8556TIP3 OH287176 6.935 6.868 10.344 0.0796 0.3529 -0.4499 8556TIP3 H187177 6.988 6.810 10.289 -0.0279 0.1704 -0.3614 8556TIP3 H287178 6.985 6.876 10.425 0.0711 0.3487 -0.4437 8557TIP3 OH287179 8.102 10.549 3.201 0.2682 -0.3374 -0.5579 8557TIP3 H187180 8.131 10.471 3.154 0.3366 -1.5635 1.4198 8557TIP3 H287181 8.151 10.548 3.283 -1.9724 0.0268 0.8932 8558TIP3 OH287182 1.315 2.837 7.717 0.2016 -0.2134 0.1942 8558TIP3 H187183 1.338 2.893 7.642 -0.8075 0.6481 0.5112 8558TIP3 H287184 1.227 2.806 7.699 -0.9809 1.7912 1.9980 8559TIP3 OH287185 7.149 0.660 1.404 -0.2659 -0.1999 0.2805 8559TIP3 H187186 7.152 0.642 1.498 -0.7549 -0.2925 0.2773 8559TIP3 H287187 7.213 0.730 1.391 0.6908 -1.0043 0.4968 8560TIP3 OH287188 5.059 11.011 0.682 -0.2760 0.1420 0.4532 8560TIP3 H187189 5.034 11.080 0.743 -2.0632 -0.5229 0.5420 8560TIP3 H287190 5.143 11.039 0.646 -1.7538 3.2638 -0.8692 8561TIP3 OH287191 6.275 2.476 3.111 -0.6093 0.4647 -0.3204 8561TIP3 H187192 6.246 2.399 3.062 -2.2682 1.2103 -0.5919 8561TIP3 H287193 6.360 2.498 3.073 -0.9542 -0.1560 -1.4977 8562TIP3 OH287194 7.113 2.410 8.589 -0.0054 -0.5211 0.2078 8562TIP3 H187195 7.171 2.350 8.637 -0.4017 0.5567 2.1082 8562TIP3 H287196 7.107 2.487 8.644 0.3374 1.2491 -2.1004 8563TIP3 OH287197 12.018 4.932 2.186 0.1729 0.4329 -0.2102 8563TIP3 H187198 12.071 4.892 2.255 1.9734 1.0969 -1.1411 8563TIP3 H287199 11.960 4.862 2.157 0.5873 -0.3540 0.7831 8564TIP3 OH287200 2.100 1.796 8.754 -0.4139 -0.2868 0.3036 8564TIP3 H187201 2.127 1.780 8.844 1.6175 0.0619 -0.1923 8564TIP3 H287202 2.161 1.746 8.701 -1.2752 -0.1055 -0.9045 8565TIP3 OH287203 2.459 1.858 0.228 0.2414 0.1991 -0.6310 8565TIP3 H187204 2.386 1.872 0.289 1.1776 -1.1306 0.8765 8565TIP3 H287205 2.472 1.764 0.227 -0.1362 0.0988 -3.4697 8566TIP3 OH287206 3.571 10.200 2.799 0.0883 0.2832 -0.1884 8566TIP3 H187207 3.498 10.248 2.837 -0.7085 -0.4374 -0.7715 8566TIP3 H287208 3.535 10.159 2.721 0.8811 -0.8138 0.0001 8567TIP3 OH287209 11.186 9.727 2.377 0.2411 0.0586 0.1014 8567TIP3 H187210 11.165 9.663 2.308 0.7410 -0.1861 0.1773 8567TIP3 H287211 11.190 9.810 2.331 -3.1320 0.5253 0.3969 8568TIP3 OH287212 7.860 2.306 9.854 -0.4378 0.0068 0.2169 8568TIP3 H187213 7.836 2.263 9.936 1.2465 -2.0106 -0.2390 8568TIP3 H287214 7.921 2.375 9.880 1.3647 -1.6389 0.6621 8569TIP3 OH287215 5.555 9.583 8.651 0.2709 -0.3920 -0.1919 8569TIP3 H187216 5.483 9.550 8.597 0.2231 -0.8207 0.1336 8569TIP3 H287217 5.535 9.676 8.662 -0.9699 -0.7666 1.0202 8570TIP3 OH287218 12.025 8.222 8.770 -0.3535 0.1703 0.6125 8570TIP3 H187219 12.036 8.157 8.701 1.5376 -1.1065 1.9889 8570TIP3 H287220 12.114 8.252 8.788 -1.0277 1.9899 1.1108 8571TIP3 OH287221 4.670 9.923 4.000 0.4509 -0.6390 -0.0534 8571TIP3 H187222 4.750 9.967 4.029 0.0959 0.7067 -1.0071 8571TIP3 H287223 4.650 9.861 4.069 0.6917 1.0978 1.6598 8572TIP3 OH287224 1.789 2.008 3.004 -0.5105 -0.4820 -0.0868 8572TIP3 H187225 1.818 2.087 3.050 -1.3075 -0.6046 0.6727 8572TIP3 H287226 1.725 2.039 2.940 -0.1025 -0.4122 -0.4633 8573TIP3 OH287227 8.702 9.466 8.530 -0.0306 0.4504 0.7320 8573TIP3 H187228 8.717 9.376 8.502 -0.1775 -0.1396 2.4161 8573TIP3 H287229 8.674 9.511 8.451 0.7283 -0.8049 -0.3026 8574TIP3 OH287230 11.369 10.805 0.791 0.4081 0.3784 0.2698 8574TIP3 H187231 11.404 10.779 0.706 -0.5777 -3.0520 0.7487 8574TIP3 H287232 11.445 10.830 0.842 1.4456 -0.8767 -0.5968 8575TIP3 OH287233 12.098 7.419 3.906 0.0155 0.4768 0.1701 8575TIP3 H187234 12.051 7.370 3.838 -0.2608 0.5897 0.2800 8575TIP3 H287235 12.059 7.506 3.905 -0.1365 0.4177 0.6205 8576TIP3 OH287236 6.577 1.198 0.736 -0.0165 -0.2097 0.2169 8576TIP3 H187237 6.613 1.286 0.727 -0.0061 -0.3541 -1.4626 8576TIP3 H287238 6.482 1.210 0.735 -0.0210 -0.2229 -0.4312 8577TIP3 OH287239 9.239 4.005 8.088 0.2874 0.1608 0.2874 8577TIP3 H187240 9.160 4.031 8.134 -0.2228 1.8008 -1.3795 8577TIP3 H287241 9.311 4.037 8.143 -0.2949 1.8135 0.1450 8578TIP3 OH287242 1.747 2.718 9.831 0.6745 0.1358 0.1417 8578TIP3 H187243 1.764 2.704 9.924 0.6517 0.6105 0.2162 8578TIP3 H287244 1.833 2.718 9.791 0.6009 -2.5446 -0.2024 8579TIP3 OH287245 6.620 8.237 9.629 0.1455 0.1627 -0.1131 8579TIP3 H187246 6.616 8.269 9.719 0.6418 1.8961 -0.6700 8579TIP3 H287247 6.625 8.141 9.637 1.4537 0.3438 1.7329 8580TIP3 OH287248 8.785 10.330 0.918 -0.5098 0.0235 -0.2727 8580TIP3 H187249 8.751 10.253 0.874 -0.5658 1.3992 -2.8512 8580TIP3 H287250 8.880 10.327 0.902 -0.4397 0.1996 0.0915 8581TIP3 OH287251 1.936 10.184 10.037 -0.6560 -0.0154 0.0950 8581TIP3 H187252 1.984 10.257 9.998 -1.5440 0.4624 -0.1362 8581TIP3 H287253 1.856 10.177 9.985 -0.5341 -1.2366 0.0447 8582TIP3 OH287254 7.791 11.942 8.245 -0.1951 -0.1259 0.3867 8582TIP3 H187255 7.818 11.907 8.330 0.9816 0.2284 0.1783 8582TIP3 H287256 7.869 11.934 8.190 -0.5060 0.9594 -0.2436 8583TIP3 OH287257 10.907 11.108 10.593 0.4824 0.0124 -0.7356 8583TIP3 H187258 10.825 11.103 10.642 0.5564 -0.3106 -0.6398 8583TIP3 H287259 10.947 11.022 10.605 0.4788 -0.0889 -1.4142 8584TIP3 OH287260 8.535 9.000 2.472 0.2081 0.2047 -0.1920 8584TIP3 H187261 8.600 8.975 2.407 0.1635 -1.1301 0.2473 8584TIP3 H287262 8.547 8.937 2.543 1.4501 2.6059 1.9366 8585TIP3 OH287263 2.811 1.038 7.838 0.3677 0.0259 -0.5107 8585TIP3 H187264 2.873 1.044 7.765 0.5754 -0.5063 -0.3836 8585TIP3 H287265 2.734 0.995 7.801 0.7469 -0.8982 -0.2517 8586TIP3 OH287266 11.987 4.704 1.737 0.4416 -0.1175 0.1736 8586TIP3 H187267 12.040 4.662 1.668 1.1894 4.3718 -2.3930 8586TIP3 H287268 12.051 4.730 1.803 0.8826 1.4230 -0.8006 8587TIP3 OH287269 4.954 0.507 2.160 -0.0227 0.1742 -0.7303 8587TIP3 H187270 5.003 0.455 2.224 -2.6452 0.7962 2.0529 8587TIP3 H287271 5.015 0.575 2.133 1.1635 0.0537 1.3859 8588TIP3 OH287272 5.505 7.404 1.607 -0.0890 -0.5709 -0.0979 8588TIP3 H187273 5.412 7.431 1.609 0.8078 3.0945 0.9106 8588TIP3 H287274 5.541 7.440 1.688 2.8114 0.9351 -1.8983 8589TIP3 OH287275 8.493 8.097 9.185 0.6074 -0.4793 -0.5950 8589TIP3 H187276 8.458 8.030 9.126 0.5523 -1.4032 0.4430 8589TIP3 H287277 8.531 8.163 9.127 -0.8547 -0.5581 -1.6830 8590TIP3 OH287278 5.703 3.303 3.096 -0.2497 0.0591 -0.6136 8590TIP3 H187279 5.764 3.377 3.101 0.9894 -0.8969 -1.2061 8590TIP3 H287280 5.622 3.342 3.061 0.1518 1.2609 -0.2482 8591TIP3 OH287281 2.824 3.740 3.386 -0.0310 0.6323 0.3649 8591TIP3 H187282 2.856 3.778 3.468 0.8040 -1.0761 0.8918 8591TIP3 H287283 2.895 3.756 3.323 -0.0036 0.6178 0.3917 8592TIP3 OH287284 6.494 10.536 8.883 -0.2328 -0.0032 0.1770 8592TIP3 H187285 6.429 10.579 8.938 -0.3086 2.2764 -1.5269 8592TIP3 H287286 6.578 10.565 8.918 -0.2712 0.8664 -0.4015 8593TIP3 OH287287 0.317 3.295 6.789 0.1845 0.0379 -0.0674 8593TIP3 H187288 0.223 3.302 6.773 -0.0531 0.2875 1.2857 8593TIP3 H287289 0.358 3.325 6.708 -0.9004 -0.3401 -0.7680 8594TIP3 OH287290 10.871 9.952 2.518 0.0698 -0.4574 0.3050 8594TIP3 H187291 10.801 9.994 2.467 -0.5221 -0.9514 0.6930 8594TIP3 H287292 10.828 9.926 2.600 0.7462 -0.6537 0.5996 8595TIP3 OH287293 5.933 0.071 10.957 -0.4282 -0.0170 0.1405 8595TIP3 H187294 5.979 0.001 11.003 -1.1668 -0.2566 0.5232 8595TIP3 H287295 5.927 0.040 10.867 -0.9264 -0.5454 0.3482 8596TIP3 OH287296 8.029 6.421 10.848 0.0575 0.1876 0.0562 8596TIP3 H187297 8.067 6.348 10.896 -1.2975 -0.4109 0.2828 8596TIP3 H287298 7.947 6.440 10.894 -0.8044 0.2330 -1.4033 8597TIP3 OH287299 4.341 5.952 4.371 0.7526 -0.0220 0.3298 8597TIP3 H187300 4.293 6.009 4.311 -1.5368 -0.9571 1.1720 8597TIP3 H287301 4.345 5.868 4.326 -2.6339 -1.2800 2.0607 8598TIP3 OH287302 0.261 8.644 0.461 0.1483 0.0640 -0.4974 8598TIP3 H187303 0.333 8.675 0.405 0.1268 -0.2905 -0.7202 8598TIP3 H287304 0.182 8.672 0.415 0.1381 0.6198 -0.1591 8599TIP3 OH287305 1.164 2.934 1.696 0.1567 0.3760 0.0883 8599TIP3 H187306 1.099 2.872 1.664 0.1431 -0.2906 1.3520 8599TIP3 H287307 1.180 2.992 1.621 -3.3705 1.8622 0.2666 8600TIP3 OH287308 0.108 3.581 7.135 -0.4305 -0.3134 0.0819 8600TIP3 H187309 0.014 3.589 7.152 -0.5103 -2.1284 0.7293 8600TIP3 H287310 0.145 3.663 7.168 -1.5128 -0.5772 2.1433 8601TIP3 OH287311 7.323 5.112 9.903 -0.2599 0.2570 -0.2305 8601TIP3 H187312 7.277 5.195 9.898 -1.1937 -0.2604 -0.4189 8601TIP3 H287313 7.415 5.135 9.894 -0.5857 1.1536 -1.5202 8602TIP3 OH287314 1.188 3.884 3.015 0.0508 -0.1745 0.1679 8602TIP3 H187315 1.227 3.965 3.047 -0.7893 0.6587 -0.8533 8602TIP3 H287316 1.145 3.846 3.092 0.4940 0.3071 0.6633 8603TIP3 OH287317 0.998 8.690 9.413 0.2427 0.0486 -0.4551 8603TIP3 H187318 1.013 8.745 9.336 1.5789 -2.0274 -1.7870 8603TIP3 H287319 0.903 8.689 9.425 0.1699 2.9284 -0.0614 8604TIP3 OH287320 7.989 0.752 9.805 0.0968 -0.0091 -0.1668 8604TIP3 H187321 7.922 0.817 9.782 1.2548 1.2415 -0.0918 8604TIP3 H287322 7.979 0.739 9.899 0.8397 1.2151 0.0946 8605TIP3 OH287323 6.404 4.151 1.810 -0.1800 -0.2205 0.3698 8605TIP3 H187324 6.485 4.149 1.759 1.7523 -2.7841 3.1366 8605TIP3 H287325 6.354 4.076 1.778 -0.8592 0.5397 -0.3917 8606TIP3 OH287326 11.746 3.790 9.598 0.2099 -0.3955 0.0965 8606TIP3 H187327 11.729 3.771 9.506 1.0509 0.2106 -0.1959 8606TIP3 H287328 11.682 3.858 9.620 0.4678 -0.0432 -0.2372 8607TIP3 OH287329 6.259 9.204 1.518 0.8894 -0.0704 -0.2212 8607TIP3 H187330 6.208 9.215 1.438 -0.7775 0.0792 0.8079 8607TIP3 H287331 6.196 9.171 1.582 2.2164 -0.3642 0.9871 8608TIP3 OH287332 1.552 7.216 1.437 -0.5588 -0.0153 0.5876 8608TIP3 H187333 1.466 7.256 1.448 -0.3007 0.2136 2.0624 8608TIP3 H287334 1.569 7.172 1.520 0.3428 -0.8733 -0.0223 8609TIP3 OH287335 9.466 7.826 2.272 0.1722 0.6438 0.3130 8609TIP3 H187336 9.556 7.852 2.290 0.4936 0.6399 -1.1255 8609TIP3 H287337 9.457 7.740 2.312 1.3219 -0.0385 -0.7970 8610TIP3 OH287338 9.041 11.044 3.162 -0.1141 0.0042 0.3164 8610TIP3 H187339 8.994 11.110 3.110 1.5570 1.8894 1.0634 8610TIP3 H287340 9.005 11.054 3.250 1.2764 1.1673 0.8003 8611TIP3 OH287341 11.915 6.858 0.573 0.1184 0.8369 -1.2792 8611TIP3 H187342 11.908 6.773 0.528 1.1083 0.0505 -0.0376 8611TIP3 H287343 11.825 6.882 0.595 -0.1001 -0.4883 -0.6220 8612TIP3 OH287344 1.147 5.177 0.677 -0.3416 -0.8732 0.1592 8612TIP3 H187345 1.146 5.272 0.672 0.3346 -0.9023 -0.9044 8612TIP3 H287346 1.217 5.157 0.739 -0.3175 -0.6859 0.1942 8613TIP3 OH287347 6.017 7.898 9.490 -0.4083 -0.2471 -0.1461 8613TIP3 H187348 6.082 7.946 9.439 -1.2086 0.4849 -0.5021 8613TIP3 H287349 5.937 7.950 9.482 -1.2991 -1.6136 -0.5271 8614TIP3 OH287350 1.662 9.006 1.528 -0.0718 0.1636 0.6038 8614TIP3 H187351 1.740 8.994 1.581 -0.0550 -1.1414 0.3103 8614TIP3 H287352 1.696 9.020 1.439 -0.1638 -2.3136 0.1213 8615TIP3 OH287353 4.723 0.586 3.682 0.5884 0.0114 -0.1329 8615TIP3 H187354 4.706 0.677 3.703 -0.9083 -0.7492 2.3447 8615TIP3 H287355 4.816 0.573 3.704 0.9948 1.0414 -1.1377 8616TIP3 OH287356 3.709 8.345 8.914 0.1020 -0.0538 -0.5676 8616TIP3 H187357 3.777 8.328 8.978 -0.3593 -1.1725 -0.3511 8616TIP3 H287358 3.703 8.441 8.910 0.9519 0.0426 0.1737 8617TIP3 OH287359 4.616 12.147 10.809 0.3152 -0.2025 0.1295 8617TIP3 H187360 4.658 0.007 10.890 0.1847 -0.5831 0.3283 8617TIP3 H287361 4.621 12.051 10.810 2.4073 -0.1767 -1.4162 8618TIP3 OH287362 1.141 9.273 1.902 -0.1927 -0.2341 -0.3128 8618TIP3 H187363 1.191 9.234 1.831 0.8632 -0.6488 0.6298 8618TIP3 H287364 1.052 9.281 1.867 0.0870 -1.3201 -1.3444 8619TIP3 OH287365 7.088 1.215 9.117 -0.2990 0.2062 0.6272 8619TIP3 H187366 7.025 1.188 9.185 0.2011 -1.2593 0.5254 8619TIP3 H287367 7.163 1.248 9.167 -1.1867 2.2112 0.7523 8620TIP3 OH287368 8.613 5.016 8.421 -0.1510 -0.3865 -0.3657 8620TIP3 H187369 8.606 4.925 8.451 0.2664 -0.2394 0.2005 8620TIP3 H287370 8.574 5.016 8.334 -0.6992 -0.9886 -0.1342 8621TIP3 OH287371 10.108 6.638 2.597 0.7471 -0.5624 0.2456 8621TIP3 H187372 10.017 6.612 2.581 -0.0450 2.0321 0.0727 8621TIP3 H287373 10.155 6.613 2.518 -0.4191 0.4222 -0.8129 8622TIP3 OH287374 3.709 1.974 8.597 -0.0733 0.2239 0.2825 8622TIP3 H187375 3.665 1.997 8.679 1.9118 0.4265 1.3539 8622TIP3 H287376 3.796 1.943 8.624 0.1409 -1.0784 -1.6574 8623TIP3 OH287377 1.798 4.199 3.163 -0.0150 -0.4623 0.5268 8623TIP3 H187378 1.711 4.174 3.131 0.1165 0.9118 -1.0204 8623TIP3 H287379 1.800 4.294 3.154 1.7409 -0.4924 0.2995 8624TIP3 OH287380 1.642 11.487 1.614 0.0520 0.0013 0.2309 8624TIP3 H187381 1.577 11.428 1.576 1.8858 -2.5328 0.7947 8624TIP3 H287382 1.696 11.514 1.539 0.5683 -0.8950 0.2649 8625TIP3 OH287383 8.209 8.739 11.066 0.0578 0.0211 0.6363 8625TIP3 H187384 8.196 8.645 0.012 -1.6886 -0.1773 -1.6749 8625TIP3 H287385 8.157 8.780 0.067 -1.0020 -0.7470 0.3257 8626TIP3 OH287386 1.474 5.548 10.243 0.3489 0.2110 0.0757 8626TIP3 H187387 1.533 5.561 10.169 0.7599 1.0338 0.5275 8626TIP3 H287388 1.392 5.589 10.215 0.0690 -0.7067 -0.4537 8627TIP3 OH287389 4.020 7.050 3.644 -0.3608 0.3028 0.5727 8627TIP3 H187390 4.049 7.132 3.685 2.0911 0.8207 -1.8702 8627TIP3 H287391 4.092 6.989 3.662 -1.1250 -0.6379 0.4610 8628TIP3 OH287392 8.995 9.896 9.642 0.0892 0.0401 0.5122 8628TIP3 H187393 8.984 9.969 9.582 2.7160 -0.9140 -1.3249 8628TIP3 H287394 8.948 9.824 9.601 -0.2713 0.0311 0.9387 8629TIP3 OH287395 6.480 4.862 2.116 0.7888 0.4828 -0.0229 8629TIP3 H187396 6.396 4.849 2.072 2.0232 -1.7277 -2.0029 8629TIP3 H287397 6.503 4.953 2.096 -1.2032 1.2151 0.7946 8630TIP3 OH287398 10.906 10.748 2.348 -0.4193 0.5868 -0.2599 8630TIP3 H187399 10.915 10.732 2.254 0.4990 -2.8504 0.2765 8630TIP3 H287400 10.860 10.671 2.381 0.0753 1.2750 2.2368 8631TIP3 OH287401 2.409 1.488 8.727 0.0259 -0.3129 0.0067 8631TIP3 H187402 2.424 1.449 8.813 -0.7170 -0.6622 -0.0140 8631TIP3 H287403 2.481 1.551 8.716 0.9814 -1.3262 0.2458 8632TIP3 OH287404 8.769 1.215 7.938 -0.3480 0.1448 -0.6072 8632TIP3 H187405 8.687 1.221 7.987 -0.2422 0.8757 -0.5154 8632TIP3 H287406 8.835 1.193 8.004 -0.3925 -0.0049 -0.6114 8633TIP3 OH287407 8.911 1.471 0.534 0.5531 -0.2909 0.3881 8633TIP3 H187408 8.879 1.382 0.554 -0.0785 0.2545 1.9805 8633TIP3 H287409 8.869 1.494 0.452 2.0393 -2.0821 -0.9596 8634TIP3 OH287410 1.009 1.267 8.335 0.4213 -0.1405 -0.0063 8634TIP3 H187411 1.055 1.351 8.325 0.9009 -0.5317 -1.2089 8634TIP3 H287412 0.952 1.281 8.411 0.0930 1.4583 -0.4892 8635TIP3 OH287413 10.242 3.797 3.217 0.1338 -0.0074 0.3158 8635TIP3 H187414 10.279 3.770 3.301 -0.2130 -0.7761 0.2285 8635TIP3 H287415 10.318 3.815 3.162 0.3665 1.0927 0.9678 8636TIP3 OH287416 9.059 10.420 7.803 -0.2612 0.0252 0.1583 8636TIP3 H187417 9.073 10.382 7.716 1.0718 0.2048 0.2741 8636TIP3 H287418 8.964 10.417 7.815 -0.3797 -1.0997 -0.8071 8637TIP3 OH287419 10.168 6.718 8.256 -0.1237 0.3018 0.2585 8637TIP3 H187420 10.222 6.722 8.178 0.5021 0.4241 0.6910 8637TIP3 H287421 10.090 6.669 8.229 1.1768 -1.8821 0.1756 8638TIP3 OH287422 4.627 11.396 8.202 -0.4315 -0.1189 -0.2452 8638TIP3 H187423 4.682 11.334 8.249 0.8444 1.0091 -0.2016 8638TIP3 H287424 4.552 11.411 8.260 0.7209 0.6427 1.1009 8639TIP3 OH287425 9.420 0.938 7.185 -0.1676 -0.4538 -0.2816 8639TIP3 H187426 9.366 0.914 7.109 -0.2966 0.7102 -0.5708 8639TIP3 H287427 9.464 1.019 7.159 -1.0976 0.6167 1.2682 8640TIP3 OH287428 6.573 8.121 0.965 -0.0870 0.4700 0.0752 8640TIP3 H187429 6.626 8.099 1.041 0.8060 1.6947 -0.1611 8640TIP3 H287430 6.534 8.206 0.987 -0.4219 0.4768 -0.5206 8641TIP3 OH287431 4.737 0.921 10.081 0.5633 -0.3690 -0.0053 8641TIP3 H187432 4.778 0.880 10.005 0.3976 -1.6946 0.5911 8641TIP3 H287433 4.644 0.929 10.056 0.6053 -0.3123 -0.1439 8642TIP3 OH287434 9.810 9.816 0.046 0.1599 -0.0669 0.5591 8642TIP3 H187435 9.850 9.902 0.031 1.4177 -0.6677 0.2903 8642TIP3 H287436 9.881 9.754 0.030 -0.7368 -1.1648 0.7088 8643TIP3 OH287437 6.176 6.982 3.133 0.1851 -0.0624 -0.1989 8643TIP3 H187438 6.127 6.920 3.078 0.5792 0.5257 -1.2497 8643TIP3 H287439 6.239 6.928 3.180 -1.5526 -0.8694 1.3293 8644TIP3 OH287440 1.588 3.064 9.368 0.1311 -0.2010 0.0070 8644TIP3 H187441 1.656 3.120 9.406 1.9171 -1.8551 -0.5689 8644TIP3 H287442 1.607 3.063 9.275 -1.7451 0.6208 -0.4166 8645TIP3 OH287443 3.164 9.682 1.591 -0.2020 0.0004 -0.3506 8645TIP3 H187444 3.202 9.757 1.544 1.0692 -1.1763 -1.2891 8645TIP3 H287445 3.230 9.660 1.657 0.2987 -1.3837 -1.2749 8646TIP3 OH287446 1.275 5.580 0.949 -0.1000 -0.0297 0.9115 8646TIP3 H187447 1.224 5.536 0.881 1.2396 -0.8140 0.3887 8646TIP3 H287448 1.270 5.522 1.025 0.6469 -0.5037 0.6092 8647TIP3 OH287449 5.260 7.846 8.490 -0.7874 -0.4871 0.3178 8647TIP3 H187450 5.306 7.930 8.503 -1.9346 -0.0241 1.6548 8647TIP3 H287451 5.329 7.780 8.496 -0.1272 0.2500 1.1628 8648TIP3 OH287452 6.228 7.383 8.809 -0.2709 0.5663 -0.3866 8648TIP3 H187453 6.268 7.355 8.892 -0.4023 0.3912 -0.3830 8648TIP3 H287454 6.302 7.397 8.750 -0.1403 1.2371 -0.0734 8649TIP3 OH287455 4.691 2.255 0.621 0.4690 -0.2034 -0.0765 8649TIP3 H187456 4.776 2.297 0.636 0.2923 0.3993 -0.7102 8649TIP3 H287457 4.650 2.251 0.707 1.4928 -1.2920 0.3876 8650TIP3 OH287458 3.412 2.671 1.178 0.1140 -0.2569 -0.5706 8650TIP3 H187459 3.332 2.627 1.148 1.1893 -1.7662 -1.3503 8650TIP3 H287460 3.473 2.599 1.196 1.8364 0.9049 -1.5326 8651TIP3 OH287461 0.941 4.639 8.000 -0.2169 -0.5481 -0.2407 8651TIP3 H187462 0.916 4.588 7.923 0.0027 -0.4698 -0.3626 8651TIP3 H287463 0.960 4.726 7.966 -0.5407 -0.3939 -0.0397 8652TIP3 OH287464 1.672 9.877 10.435 -0.2474 -0.2887 0.1451 8652TIP3 H187465 1.761 9.895 10.465 -1.0290 1.9777 1.3568 8652TIP3 H287466 1.618 9.888 10.514 -1.7101 -0.5759 -0.7871 8653TIP3 OH287467 2.046 3.161 8.773 -0.2265 -0.2429 0.1912 8653TIP3 H187468 2.044 3.236 8.833 -2.3331 0.5252 -0.7260 8653TIP3 H287469 2.005 3.194 8.693 -3.5168 -2.9622 0.5398 8654TIP3 OH287470 4.439 6.764 1.465 -0.2998 0.3515 0.1228 8654TIP3 H187471 4.530 6.734 1.462 -0.4789 -0.2896 0.7584 8654TIP3 H287472 4.401 6.732 1.383 0.0080 0.5128 -0.0888 8655TIP3 OH287473 4.755 2.551 10.995 -0.3951 0.3500 0.7267 8655TIP3 H187474 4.776 2.509 0.011 2.4783 2.1330 1.0325 8655TIP3 H287475 4.776 2.485 10.929 -0.6127 -0.3334 1.3286 8656TIP3 OH287476 3.922 8.726 9.815 -0.0262 0.4081 0.0294 8656TIP3 H187477 3.869 8.751 9.740 -0.6285 0.8768 0.5921 8656TIP3 H287478 4.012 8.723 9.783 -0.4538 -1.0779 -1.1209 8657TIP3 OH287479 0.605 4.716 7.847 0.5691 0.3128 0.9433 8657TIP3 H187480 0.513 4.735 7.866 0.3321 -1.5471 1.8904 8657TIP3 H287481 0.654 4.779 7.898 -0.1474 2.1737 -0.5574 8658TIP3 OH287482 3.486 6.625 8.173 -0.5100 -0.0507 -0.0080 8658TIP3 H187483 3.397 6.657 8.184 -0.1499 1.0187 -0.0837 8658TIP3 H287484 3.539 6.704 8.162 0.2750 -0.6996 -1.2136 8659TIP3 OH287485 9.392 2.106 1.865 -0.2325 -0.0915 0.1579 8659TIP3 H187486 9.308 2.147 1.843 -0.9710 -1.8673 -0.5837 8659TIP3 H287487 9.433 2.088 1.780 -0.0956 -1.1586 0.4395 8660TIP3 OH287488 1.894 4.686 10.866 -0.2308 0.5082 -0.1545 8660TIP3 H187489 1.799 4.703 10.871 -0.3866 -0.4619 0.3863 8660TIP3 H287490 1.912 4.631 10.941 0.3031 -1.4215 -1.6191 8661TIP3 OH287491 2.587 2.271 2.275 0.5265 -0.1664 0.0780 8661TIP3 H187492 2.519 2.251 2.211 -0.9304 -1.9449 2.0034 8661TIP3 H287493 2.638 2.190 2.282 0.0481 -0.3646 1.7832 8662TIP3 OH287494 5.990 4.883 8.256 -0.3108 0.1526 -0.2334 8662TIP3 H187495 6.016 4.909 8.168 -0.5465 -0.4414 -0.4858 8662TIP3 H287496 5.928 4.811 8.243 -1.1483 0.7302 0.3893 8663TIP3 OH287497 9.790 5.933 0.387 0.7910 0.2777 0.8000 8663TIP3 H187498 9.757 5.958 0.301 -1.5619 1.0114 1.8302 8663TIP3 H287499 9.828 5.846 0.374 1.0293 0.6285 -1.0771 8664TIP3 OH287500 9.161 3.915 2.143 -0.0486 0.8004 -0.4842 8664TIP3 H187501 9.227 3.985 2.146 0.3768 0.4212 -0.8713 8664TIP3 H287502 9.088 3.954 2.095 -1.2610 2.1540 2.2346 8665TIP3 OH287503 5.594 5.590 10.349 0.0298 0.3123 -0.0552 8665TIP3 H187504 5.633 5.513 10.389 -0.5464 0.2218 0.3432 8665TIP3 H287505 5.665 5.629 10.297 0.2282 -0.6720 -0.5523 8666TIP3 OH287506 0.602 10.778 0.753 -0.0340 -0.5232 -0.0065 8666TIP3 H187507 0.539 10.841 0.717 1.0556 0.5608 -0.0784 8666TIP3 H287508 0.583 10.776 0.846 -0.6891 -0.8095 -0.1390 8667TIP3 OH287509 8.975 2.574 1.231 0.0728 -0.0978 0.2657 8667TIP3 H187510 8.910 2.510 1.201 -0.3846 0.3811 0.2288 8667TIP3 H287511 8.970 2.646 1.168 2.2563 -1.0168 -1.1034 8668TIP3 OH287512 3.250 5.034 3.144 -0.2351 -0.0096 -0.0902 8668TIP3 H187513 3.241 4.978 3.221 1.1585 -0.7524 -0.4344 8668TIP3 H287514 3.202 4.988 3.075 -0.5414 0.0952 0.0504 8669TIP3 OH287515 2.283 1.864 7.364 -0.0407 -0.4922 0.3999 8669TIP3 H187516 2.281 1.936 7.301 0.4003 -0.1533 0.7717 8669TIP3 H287517 2.328 1.793 7.318 -0.5033 -0.5543 0.0219 8670TIP3 OH287518 1.542 1.685 1.720 0.0347 0.2519 -0.4115 8670TIP3 H187519 1.621 1.723 1.758 1.0699 -0.7726 -1.4537 8670TIP3 H287520 1.507 1.629 1.789 0.2242 0.6946 0.0524 8671TIP3 OH287521 9.575 10.874 8.609 -0.2143 0.4672 -0.4167 8671TIP3 H187522 9.658 10.922 8.605 0.5522 -0.7083 0.6554 8671TIP3 H287523 9.599 10.784 8.589 -1.7324 0.5499 -3.0506 8672TIP3 OH287524 2.634 9.585 10.350 -0.5668 -0.3129 0.9056 8672TIP3 H187525 2.705 9.532 10.314 -0.0599 0.4227 0.8070 8672TIP3 H287526 2.576 9.601 10.275 -0.5952 -0.5233 0.8817 8673TIP3 OH287527 4.062 4.804 3.917 -0.1590 -0.4562 -0.2343 8673TIP3 H187528 4.032 4.735 3.857 -0.3642 1.5568 -2.5879 8673TIP3 H287529 4.155 4.812 3.900 -0.1013 -0.2450 0.1617 8674TIP3 OH287530 11.814 11.017 8.673 -0.1840 -0.1081 -0.2836 8674TIP3 H187531 11.847 11.046 8.758 1.0611 0.2996 -0.8958 8674TIP3 H287532 11.829 11.091 8.615 0.1325 -0.8363 -1.1428 8675TIP3 OH287533 6.059 11.234 9.171 0.0790 0.1115 -0.1389 8675TIP3 H187534 6.067 11.169 9.242 0.8475 0.5975 0.2281 8675TIP3 H287535 6.121 11.303 9.194 -0.4093 0.7722 -0.7626 8676TIP3 OH287536 1.468 4.324 0.018 -0.6783 -0.0715 0.3745 8676TIP3 H187537 1.399 4.307 0.082 -1.8081 -1.0409 -1.0219 8676TIP3 H287538 1.424 4.317 11.001 0.7416 1.2463 -0.5203 8677TIP3 OH287539 7.242 7.097 0.014 -0.4485 0.2117 0.0148 8677TIP3 H187540 7.332 7.128 0.010 -0.3734 -0.1473 -2.3353 8677TIP3 H287541 7.189 7.176 0.021 -0.0335 0.5405 -0.5585 8678TIP3 OH287542 8.588 7.965 0.108 -0.5778 0.0163 -0.2185 8678TIP3 H187543 8.568 8.050 0.067 0.1448 0.8107 1.0237 8678TIP3 H287544 8.517 7.908 0.078 -1.5404 1.2683 -0.4508 8679TIP3 OH287545 7.126 5.911 8.674 0.2092 -0.1989 -0.1548 8679TIP3 H187546 7.212 5.915 8.632 1.1616 1.2194 1.7659 8679TIP3 H287547 7.088 5.828 8.645 1.9968 -0.6065 -1.4590 8680TIP3 OH287548 10.502 11.957 3.079 -0.1106 0.1972 -0.3084 8680TIP3 H187549 10.440 11.970 3.007 -0.1595 -0.0962 -0.3227 8680TIP3 H287550 10.454 11.904 3.143 0.4187 -0.8232 -0.7258 8681TIP3 OH287551 10.808 6.953 0.048 0.3378 0.1607 -0.1435 8681TIP3 H187552 10.723 6.955 0.092 -0.0725 0.4984 -0.9464 8681TIP3 H287553 10.788 6.959 11.023 1.2250 -0.1109 -0.3643 8682TIP3 OH287554 0.836 9.935 0.356 0.1865 -0.2859 -0.0180 8682TIP3 H187555 0.763 9.976 0.403 1.5612 0.9995 1.0802 8682TIP3 H287556 0.868 9.868 0.417 1.5507 0.9318 0.6660 8683TIP3 OH287557 1.238 2.074 8.683 -0.3887 -0.1671 0.0644 8683TIP3 H187558 1.148 2.041 8.685 -0.7723 0.7713 -0.7574 8683TIP3 H287559 1.237 2.150 8.740 0.6004 -1.7413 2.3036 8684TIP3 OH287560 5.610 5.460 9.391 0.1701 0.1882 -0.0231 8684TIP3 H187561 5.524 5.466 9.349 0.1403 0.9602 0.1287 8684TIP3 H287562 5.656 5.540 9.363 0.5612 0.1548 0.5031 8685TIP3 OH287563 6.299 2.872 1.656 0.6280 -0.4695 0.1900 8685TIP3 H187564 6.275 2.785 1.686 -0.6893 -0.0769 0.3098 8685TIP3 H287565 6.394 2.876 1.667 0.6122 -1.6383 0.8274 8686TIP3 OH287566 11.810 5.781 1.434 -0.2705 0.1720 0.0307 8686TIP3 H187567 11.738 5.769 1.373 -1.1785 1.3753 0.8088 8686TIP3 H287568 11.881 5.818 1.381 0.1006 -1.7440 -0.8995 8687TIP3 OH287569 7.478 4.838 8.913 0.4529 0.2548 -0.7696 8687TIP3 H187570 7.495 4.896 8.987 2.3911 -1.2219 0.0290 8687TIP3 H287571 7.531 4.873 8.841 2.4690 -1.0101 0.0148 8688TIP3 OH287572 11.947 8.880 1.384 -0.2803 0.2938 0.1029 8688TIP3 H187573 11.953 8.970 1.414 -2.7009 0.2720 0.9101 8688TIP3 H287574 11.975 8.828 1.459 -0.6426 0.3578 0.2861 8689TIP3 OH287575 5.713 11.269 0.772 0.1430 -0.3388 0.0212 8689TIP3 H187576 5.704 11.183 0.813 -1.4805 -1.1005 -1.7536 8689TIP3 H287577 5.677 11.257 0.684 0.2208 2.0788 -0.4051 8690TIP3 OH287578 4.120 6.479 9.574 0.1306 0.0256 -0.3856 8690TIP3 H187579 4.132 6.396 9.528 1.4703 0.0750 -0.1683 8690TIP3 H287580 4.173 6.541 9.526 -0.4387 0.6459 -0.2286 8691TIP3 OH287581 0.435 4.272 1.498 -0.5314 -0.5002 0.4170 8691TIP3 H187582 0.390 4.355 1.516 0.5316 0.1770 0.0225 8691TIP3 H287583 0.384 4.232 1.428 -0.2479 0.4969 -0.3729 8692TIP3 OH287584 0.223 1.984 1.453 0.3237 0.3930 0.3806 8692TIP3 H187585 0.270 2.010 1.374 0.3526 0.3302 0.3768 8692TIP3 H287586 0.172 2.061 1.478 -2.1786 -0.5529 -1.4863 8693TIP3 OH287587 4.867 1.364 3.226 -0.0409 0.3520 -0.2599 8693TIP3 H187588 4.926 1.291 3.206 2.8343 2.4802 -0.3338 8693TIP3 H287589 4.805 1.328 3.290 -0.6960 -2.8570 -2.4592 8694TIP3 OH287590 1.649 8.876 9.165 0.1175 -0.1025 -0.5472 8694TIP3 H187591 1.696 8.806 9.122 1.2912 -0.4910 1.2420 8694TIP3 H287592 1.591 8.912 9.098 0.3339 -2.0019 -1.8166 8695TIP3 OH287593 2.328 1.498 9.552 0.3375 0.1256 -0.6383 8695TIP3 H187594 2.379 1.444 9.613 1.0718 1.6050 0.1190 8695TIP3 H287595 2.352 1.465 9.465 1.4131 -0.2254 -0.2285 8696TIP3 OH287596 3.537 7.303 9.603 1.0192 -0.4806 -0.2493 8696TIP3 H187597 3.519 7.332 9.513 -2.9472 0.5950 0.7062 8696TIP3 H287598 3.488 7.221 9.611 -0.4981 0.5202 1.4656 8697TIP3 OH287599 6.562 0.939 8.035 -0.0023 -0.3353 -0.0776 8697TIP3 H187600 6.609 0.857 8.021 -1.2854 -1.0874 -0.0778 8697TIP3 H287601 6.597 0.998 7.969 2.2378 -0.2759 1.0497 8698TIP3 OH287602 4.009 6.922 8.562 -0.1442 -0.7000 -0.5316 8698TIP3 H187603 4.085 6.903 8.507 1.2330 0.6607 0.8319 8698TIP3 H287604 4.034 6.999 8.612 -2.2189 -0.5693 0.3883 8699TIP3 OH287605 6.863 0.036 1.508 -0.0945 0.0562 -0.2037 8699TIP3 H187606 6.803 0.054 1.435 0.3046 -2.0086 -1.1201 8699TIP3 H287607 6.947 0.073 1.480 -0.2568 0.4149 -0.2153 8700TIP3 OH287608 7.995 10.313 2.586 0.4498 0.1722 0.2456 8700TIP3 H187609 8.012 10.375 2.657 1.7764 0.7396 -0.5077 8700TIP3 H287610 7.918 10.348 2.541 0.4765 0.6102 0.5377 8701TIP3 OH287611 7.352 11.386 4.007 0.5221 0.0689 -0.5288 8701TIP3 H187612 7.314 11.461 4.053 2.5010 0.8830 -0.1225 8701TIP3 H287613 7.311 11.388 3.920 1.0463 2.1102 -0.7955 8702TIP3 OH287614 8.596 11.135 8.786 0.1507 -0.1186 -0.1820 8702TIP3 H187615 8.564 11.116 8.875 -0.9000 -0.5546 -0.6343 8702TIP3 H287616 8.594 11.231 8.781 0.6906 -0.0663 0.4242 8703TIP3 OH287617 1.353 1.090 3.958 -0.1410 0.2982 0.5285 8703TIP3 H187618 1.258 1.095 3.949 -0.1695 2.8744 1.4876 8703TIP3 H287619 1.387 1.152 3.893 1.1722 -2.7726 -2.0140 8704TIP3 OH287620 4.744 0.761 3.348 0.6142 0.2345 0.3459 8704TIP3 H187621 4.691 0.782 3.425 0.0006 -0.1244 0.0299 8704TIP3 H287622 4.820 0.715 3.383 0.5868 0.5177 0.7815 8705TIP3 OH287623 1.490 10.137 8.461 -0.4522 -0.0524 -0.3571 8705TIP3 H187624 1.531 10.203 8.406 1.1707 0.2094 1.1004 8705TIP3 H287625 1.504 10.167 8.551 -1.2611 -1.4643 0.2934 8706TIP3 OH287626 8.032 6.992 9.123 0.2761 -0.2898 0.5095 8706TIP3 H187627 8.075 7.048 9.059 1.2139 -1.1231 0.3816 8706TIP3 H287628 7.995 6.921 9.070 -0.3050 -0.1565 0.7351 8707TIP3 OH287629 5.262 2.760 2.257 0.0795 0.9819 0.3644 8707TIP3 H187630 5.310 2.682 2.285 -0.3488 0.9076 0.8953 8707TIP3 H287631 5.331 2.823 2.235 0.4280 0.6620 0.5165 8708TIP3 OH287632 4.748 0.727 2.330 -0.2314 -0.4051 -0.0763 8708TIP3 H187633 4.774 0.656 2.271 -2.1087 -0.9133 -0.3665 8708TIP3 H287634 4.712 0.682 2.407 -1.2029 0.2121 -0.1473 8709TIP3 OH287635 6.169 7.446 2.580 -0.8369 -0.1881 0.1808 8709TIP3 H187636 6.205 7.357 2.580 -2.0120 -0.6870 -0.4918 8709TIP3 H287637 6.187 7.479 2.668 0.2348 -0.8218 0.2173 8710TIP3 OH287638 5.149 3.454 2.547 0.4105 0.1754 -0.0120 8710TIP3 H187639 5.242 3.478 2.553 0.0698 2.1277 -1.3813 8710TIP3 H287640 5.105 3.536 2.525 -2.2906 0.3755 4.7855 8711TIP3 OH287641 10.826 2.818 2.613 0.7804 0.2081 -0.1552 8711TIP3 H187642 10.839 2.903 2.570 0.3479 -0.1593 -1.0318 8711TIP3 H287643 10.751 2.780 2.568 0.2057 -0.1182 1.0668 8712TIP3 OH287644 7.843 6.789 1.718 -0.0011 0.7297 0.5504 8712TIP3 H187645 7.925 6.741 1.733 0.5344 1.2621 -0.5367 8712TIP3 H287646 7.780 6.721 1.692 0.4119 0.4495 0.2701 8713TIP3 OH287647 5.219 10.268 8.671 0.1304 0.5144 0.4360 8713TIP3 H187648 5.298 10.240 8.623 -1.5014 0.0620 -2.2084 8713TIP3 H287649 5.190 10.189 8.716 -0.4192 -0.1601 -1.0401 8714TIP3 OH287650 11.898 7.183 9.285 0.0106 0.4145 -0.2126 8714TIP3 H187651 11.895 7.175 9.190 -0.6351 -0.6519 -0.1114 8714TIP3 H287652 11.989 7.162 9.307 -0.3410 -1.5602 -0.4357 8715TIP3 OH287653 3.200 11.872 2.606 -0.6190 -0.3633 0.2521 8715TIP3 H187654 3.121 11.907 2.564 -0.8346 -1.7758 -0.6041 8715TIP3 H287655 3.271 11.892 2.545 -0.6228 -0.7137 0.1282 8716TIP3 OH287656 7.872 6.804 9.009 -0.3940 0.1109 -0.1193 8716TIP3 H187657 7.861 6.731 9.070 -1.3932 0.4843 0.1693 8716TIP3 H287658 7.823 6.778 8.931 -0.4586 0.3168 -0.1475 8717TIP3 OH287659 2.138 8.590 10.347 0.0303 0.2957 -0.0276 8717TIP3 H187660 2.121 8.524 10.280 -0.7477 -0.9624 1.3389 8717TIP3 H287661 2.075 8.570 10.416 3.7204 -1.5040 3.1860 8718TIP3 OH287662 9.662 8.499 8.367 0.0497 0.2257 0.5080 8718TIP3 H187663 9.580 8.528 8.407 0.3203 1.0303 0.4912 8718TIP3 H287664 9.672 8.554 8.289 0.4886 -0.0274 0.3798 8719TIP3 OH287665 9.688 7.154 2.546 0.5763 -0.0443 0.3778 8719TIP3 H187666 9.672 7.138 2.639 2.3816 0.8030 0.8711 8719TIP3 H287667 9.643 7.082 2.502 0.6940 -1.1659 1.9760 8720TIP3 OH287668 3.803 9.798 10.524 -0.4351 0.7293 0.0654 8720TIP3 H187669 3.760 9.831 10.445 -0.5780 -1.6710 -0.9651 8720TIP3 H287670 3.896 9.799 10.503 -0.2746 2.1746 0.7591 8721TIP3 OH287671 2.305 3.017 8.483 0.2405 0.3622 0.7158 8721TIP3 H187672 2.249 3.062 8.419 1.8397 -1.1338 -1.9423 8721TIP3 H287673 2.392 3.055 8.469 0.4311 0.9278 3.0373 8722TIP3 OH287674 1.482 7.133 10.871 -0.2422 0.1024 0.0413 8722TIP3 H187675 1.479 7.191 10.795 -0.5397 -1.4181 -1.1440 8722TIP3 H287676 1.499 7.192 10.945 -1.5911 1.8226 -0.9446 8723TIP3 OH287677 11.362 8.328 10.583 -0.8096 -0.2404 0.0093 8723TIP3 H187678 11.285 8.383 10.568 -0.9212 -0.6582 -1.0478 8723TIP3 H287679 11.436 8.382 10.555 -0.6932 0.2044 1.1313 8724TIP3 OH287680 0.118 11.278 0.342 0.5721 -0.4683 -0.3818 8724TIP3 H187681 0.161 11.346 0.393 -0.0752 -0.5412 0.2800 8724TIP3 H287682 0.060 11.235 0.404 0.6477 -1.3448 -0.8931 8725TIP3 OH287683 5.475 10.170 7.852 -0.1370 -0.0654 -0.6703 8725TIP3 H187684 5.553 10.115 7.842 0.6124 1.0148 -0.9239 8725TIP3 H287685 5.410 10.112 7.890 -0.2353 -1.9078 -3.3460 8726TIP3 OH287686 4.923 10.527 8.320 0.3134 -0.0271 -0.2030 8726TIP3 H187687 4.985 10.514 8.392 0.5114 -1.6742 -0.6246 8726TIP3 H287688 4.977 10.552 8.246 0.2041 0.8015 -0.0125 8727TIP3 OH287689 2.478 6.163 9.389 0.6718 0.0013 -0.2343 8727TIP3 H187690 2.551 6.102 9.390 -0.4496 -1.3991 -1.1375 8727TIP3 H287691 2.481 6.205 9.475 0.7918 -2.1647 0.8741 8728TIP3 OH287692 10.630 6.294 2.561 -0.3719 0.1986 -0.0088 8728TIP3 H187693 10.564 6.266 2.498 -0.3818 1.8819 -0.7933 8728TIP3 H287694 10.704 6.235 2.547 -1.5831 -1.5988 0.7580 8729TIP3 OH287695 9.498 5.336 1.385 -0.4910 -0.0175 0.2493 8729TIP3 H187696 9.450 5.417 1.366 1.5075 1.1654 -0.0791 8729TIP3 H287697 9.564 5.363 1.450 -0.6686 -1.7173 1.1832 8730TIP3 OH287698 6.463 0.578 8.514 -0.0510 -0.7986 -0.1598 8730TIP3 H187699 6.476 0.522 8.591 -0.4540 -0.8271 -0.1064 8730TIP3 H287700 6.541 0.566 8.461 0.1413 -0.9324 0.1534 8731TIP3 OH287701 4.924 8.180 0.193 -0.4103 0.0972 -0.0842 8731TIP3 H187702 4.919 8.197 0.099 0.6986 1.5487 0.0812 8731TIP3 H287703 4.995 8.236 0.224 0.8362 -2.0707 1.2569 8732TIP3 OH287704 11.225 6.001 2.253 -0.3269 -0.6725 0.3072 8732TIP3 H187705 11.268 6.034 2.174 -0.2786 1.2209 1.0589 8732TIP3 H287706 11.285 5.936 2.289 0.6399 -0.0211 -0.0968 8733TIP3 OH287707 0.833 0.243 1.926 0.1732 0.0948 -0.2376 8733TIP3 H187708 0.805 0.292 2.003 -0.5621 0.2446 -0.5943 8733TIP3 H287709 0.924 0.271 1.912 -0.1063 1.0724 -0.2052 8734TIP3 OH287710 8.068 10.509 0.071 -0.0637 0.1982 -0.1676 8734TIP3 H187711 8.162 10.521 0.061 -0.3735 2.4425 -0.9781 8734TIP3 H287712 8.040 10.580 0.130 -1.3171 -0.0809 -0.3859 8735TIP3 OH287713 0.855 0.052 7.276 0.2336 -0.2570 0.0933 8735TIP3 H187714 0.884 12.131 7.256 -0.0278 -0.4176 0.4166 8735TIP3 H287715 0.775 0.040 7.327 -0.8478 0.1808 -1.4135 8736TIP3 OH287716 6.298 3.290 9.010 0.0392 -0.0122 -0.2950 8736TIP3 H187717 6.267 3.370 8.967 1.7153 1.3525 0.9143 8736TIP3 H287718 6.228 3.267 9.071 -0.9667 -0.1499 -1.4814 8737TIP3 OH287719 9.513 2.083 1.584 -0.2753 -0.4848 -0.2658 8737TIP3 H187720 9.562 2.153 1.542 -0.0135 0.2104 1.1477 8737TIP3 H287721 9.484 2.028 1.511 0.2371 0.6066 -1.3433 8738TIP3 OH287722 8.758 2.574 3.020 0.6001 -0.0612 0.1902 8738TIP3 H187723 8.681 2.570 3.077 0.3796 2.5309 0.1687 8738TIP3 H287724 8.725 2.550 2.933 0.7002 -2.8394 0.8083 8739TIP3 OH287725 5.731 5.374 0.327 -0.3355 0.6715 0.1962 8739TIP3 H187726 5.787 5.321 0.385 1.1511 1.9603 -0.0064 8739TIP3 H287727 5.697 5.311 0.264 -1.3197 -0.6244 1.9357 8740TIP3 OH287728 6.241 1.160 3.162 0.4638 0.1277 -0.2323 8740TIP3 H187729 6.226 1.179 3.254 0.2114 -1.8447 0.1612 8740TIP3 H287730 6.238 1.065 3.155 1.1643 0.1889 -2.1650 8741TIP3 OH287731 1.780 0.016 0.965 0.4736 0.5394 -0.4025 8741TIP3 H187732 1.709 12.133 1.003 0.0588 2.0319 0.9263 8741TIP3 H287733 1.778 12.163 0.872 -1.4759 0.2735 -0.3293 8742TIP3 OH287734 6.392 5.138 0.026 -0.9886 -0.2095 -0.2201 8742TIP3 H187735 6.385 5.059 11.040 1.6182 -0.4140 -0.4172 8742TIP3 H287736 6.411 5.105 0.114 -0.1805 0.1664 -0.2446 8743TIP3 OH287737 7.618 1.461 9.201 -0.0390 -0.0118 -0.1252 8743TIP3 H187738 7.544 1.434 9.147 0.1403 -0.8540 0.0364 8743TIP3 H287739 7.695 1.449 9.144 0.4331 -3.2259 1.0022 8744TIP3 OH287740 4.128 6.182 8.692 0.0779 -0.7512 0.2279 8744TIP3 H187741 4.114 6.277 8.696 3.4319 -0.1704 1.7536 8744TIP3 H287742 4.103 6.151 8.779 3.0024 -0.4514 1.2797 8745TIP3 OH287743 6.014 3.358 0.028 -0.2032 0.2932 0.0259 8745TIP3 H187744 6.008 3.263 0.039 0.9133 0.0011 -1.5656 8745TIP3 H287745 5.930 3.391 0.058 -0.3393 -1.1148 1.3228 8746TIP3 OH287746 11.068 10.312 0.516 0.2189 1.0511 0.1794 8746TIP3 H187747 11.031 10.373 0.579 0.5450 1.5390 -0.0917 8746TIP3 H287748 11.123 10.254 0.568 -0.0400 1.0327 0.4322 8747TIP3 OH287749 7.785 9.655 3.163 0.0866 0.0047 0.1482 8747TIP3 H187750 7.820 9.588 3.221 -1.1645 -0.9629 -0.1652 8747TIP3 H287751 7.690 9.642 3.166 -0.3362 2.7420 1.2229 8748TIP3 OH287752 11.777 12.050 10.499 0.5872 -0.0262 0.2047 8748TIP3 H187753 11.692 12.079 10.466 0.2343 -0.2442 0.9081 8748TIP3 H287754 11.840 12.096 10.444 0.0331 1.1457 0.5079 8749TIP3 OH287755 8.775 6.241 9.739 0.1940 -0.1406 -0.0326 8749TIP3 H187756 8.806 6.328 9.765 0.3958 0.6664 -2.6858 8749TIP3 H287757 8.855 6.187 9.739 0.0774 -0.3569 1.5620 8750TIP3 OH287758 6.343 9.943 8.245 0.1542 -0.6197 -0.3799 8750TIP3 H187759 6.336 9.987 8.329 1.9348 -0.7861 -0.1054 8750TIP3 H287760 6.268 9.883 8.243 -1.1939 0.9555 0.0737 8751TIP3 OH287761 9.858 2.863 0.324 -0.1902 0.0756 -0.6204 8751TIP3 H187762 9.804 2.784 0.326 0.3233 -0.2720 1.2058 8751TIP3 H287763 9.841 2.902 0.238 -1.5308 -1.2633 -0.9938 8752TIP3 OH287764 10.045 9.035 1.049 0.2033 -0.4136 -0.3807 8752TIP3 H187765 10.008 8.993 0.971 1.1493 -2.5057 0.2301 8752TIP3 H287766 10.110 9.096 1.014 -1.4844 0.9496 -1.3125 8753TIP3 OH287767 10.323 12.069 9.637 0.0135 -0.1349 -0.4992 8753TIP3 H187768 10.284 12.153 9.660 -0.7091 -0.6173 0.0900 8753TIP3 H287769 10.386 12.089 9.568 0.8542 1.1078 0.5630 8754TIP3 OH287770 9.554 11.206 0.903 -0.6343 -0.1052 -0.2277 8754TIP3 H187771 9.488 11.268 0.933 -0.4789 0.4965 -1.0976 8754TIP3 H287772 9.638 11.247 0.926 -0.5153 -1.3293 1.8116 8755TIP3 OH287773 9.320 2.467 9.881 -0.4631 -0.0800 0.1901 8755TIP3 H187774 9.337 2.376 9.853 -1.5781 0.5039 -2.8053 8755TIP3 H287775 9.402 2.512 9.864 0.0174 -0.4560 1.4510 8756TIP3 OH287776 4.763 2.002 9.520 0.3905 -0.4193 -0.1932 8756TIP3 H187777 4.678 1.984 9.561 -0.1775 -1.9146 -1.9114 8756TIP3 H287778 4.805 2.063 9.580 -0.5957 -2.0587 2.3547 8757TIP3 OH287779 3.022 6.611 10.014 -0.6643 -0.4848 -0.4568 8757TIP3 H187780 3.096 6.666 9.988 -1.0395 0.6791 0.8445 8757TIP3 H287781 3.062 6.537 10.059 -0.3025 1.0413 1.8748 8758TIP3 OH287782 9.642 5.206 9.811 -0.3744 -0.3949 -0.1054 8758TIP3 H187783 9.660 5.264 9.885 -0.2436 0.4175 -0.7714 8758TIP3 H287784 9.715 5.219 9.751 0.0579 -1.8140 0.0662 8759TIP3 OH287785 1.267 5.718 10.129 0.2736 0.3838 -0.0022 8759TIP3 H187786 1.257 5.813 10.133 -0.4923 0.3103 0.0358 8759TIP3 H287787 1.178 5.684 10.144 1.0707 -0.4571 4.1034 8760TIP3 OH287788 9.280 5.915 10.258 -0.0537 0.5691 -0.2703 8760TIP3 H187789 9.287 5.930 10.353 -2.1744 -4.1725 0.9380 8760TIP3 H287790 9.346 5.848 10.240 -1.5568 -0.6586 -1.4522 8761TIP3 OH287791 7.482 10.064 9.077 -0.8677 -0.0472 -0.2045 8761TIP3 H187792 7.389 10.039 9.083 -0.7427 -0.2396 2.8616 8761TIP3 H287793 7.484 10.153 9.113 0.1267 -0.0000 -0.3663 8762TIP3 OH287794 10.890 8.068 2.333 0.5487 -0.1892 0.1828 8762TIP3 H187795 10.916 8.049 2.423 0.6703 0.4433 0.2825 8762TIP3 H287796 10.795 8.083 2.337 0.6839 0.6706 0.3510 8763TIP3 OH287797 12.022 12.143 6.818 0.2142 0.1080 0.4676 8763TIP3 H187798 12.025 12.048 6.821 0.3207 0.1452 2.4391 8763TIP3 H287799 12.107 0.001 6.783 -0.6902 -0.5278 -2.4975 8764TIP3 OH287800 7.612 3.288 8.145 -0.1747 -0.4627 -0.2855 8764TIP3 H187801 7.612 3.378 8.112 -2.2432 -0.0529 0.6643 8764TIP3 H287802 7.648 3.236 8.073 -0.0054 0.9936 -1.2938 8765TIP3 OH287803 11.704 10.195 8.381 -0.2041 -0.3232 -0.1467 8765TIP3 H187804 11.775 10.259 8.374 -0.2504 -0.3555 -1.0297 8765TIP3 H287805 11.705 10.149 8.297 0.1741 -1.8576 0.6760 8766TIP3 OH287806 8.757 5.392 8.466 0.5306 -0.4333 -0.3081 8766TIP3 H187807 8.667 5.423 8.471 -0.1177 -2.2387 -0.1719 8766TIP3 H287808 8.750 5.297 8.463 2.4664 -0.6560 0.5218 8767TIP3 OH287809 1.352 0.837 8.787 0.2425 -0.0736 0.5310 8767TIP3 H187810 1.447 0.832 8.775 0.0031 -1.7723 -1.1164 8767TIP3 H287811 1.318 0.862 8.701 -0.8164 0.2970 1.0461 8768TIP3 OH287812 1.022 7.154 10.526 -0.2537 0.6425 -0.1167 8768TIP3 H187813 1.018 7.060 10.508 -1.0163 0.2486 1.7744 8768TIP3 H287814 1.079 7.189 10.458 -2.0493 -0.7439 -2.5044 8769TIP3 OH287815 2.787 10.238 1.572 -0.3865 -0.2152 -0.3110 8769TIP3 H187816 2.767 10.275 1.658 3.8948 -1.8288 1.6384 8769TIP3 H287817 2.800 10.315 1.516 3.4613 1.4222 2.3801 8770TIP3 OH287818 1.785 0.600 0.760 -0.1727 -0.4983 -0.1523 8770TIP3 H187819 1.801 0.536 0.828 -1.5542 -2.8619 -1.9008 8770TIP3 H287820 1.690 0.608 0.756 -0.1101 -0.1449 -1.5260 8771TIP3 OH287821 2.951 6.990 8.700 -0.0313 -0.3705 -0.4804 8771TIP3 H187822 3.017 6.922 8.681 0.8328 0.0900 0.7566 8771TIP3 H287823 3.001 7.060 8.741 -1.2957 0.0206 0.4216 8772TIP3 OH287824 7.020 6.850 7.614 0.0585 0.1230 -0.3811 8772TIP3 H187825 7.087 6.792 7.578 0.1429 0.4921 -0.8231 8772TIP3 H287826 7.056 6.938 7.603 0.1662 0.2443 0.7591 8773TIP3 OH287827 2.882 12.103 0.453 -0.7593 -0.2909 -0.3162 8773TIP3 H187828 2.955 12.163 0.471 -1.1749 -0.6233 3.2235 8773TIP3 H287829 2.925 12.020 0.431 0.0002 -0.2572 0.8856 8774TIP3 OH287830 10.365 2.138 10.621 0.4357 0.1158 -0.0909 8774TIP3 H187831 10.365 2.043 10.632 -0.7756 0.1024 -0.1098 8774TIP3 H287832 10.409 2.153 10.537 -1.4152 -0.6044 -1.2572 8775TIP3 OH287833 4.354 6.994 1.143 0.3173 0.6795 0.2183 8775TIP3 H187834 4.353 6.914 1.090 -0.8378 1.6060 -1.2802 8775TIP3 H287835 4.333 6.965 1.231 -1.9222 -0.5348 -0.6248 8776TIP3 OH287836 0.248 0.524 3.490 0.0240 0.1271 -0.3451 8776TIP3 H187837 0.171 0.507 3.436 -0.2744 1.7942 -0.4749 8776TIP3 H287838 0.233 0.473 3.570 -0.4796 -0.7492 -0.9767 8777TIP3 OH287839 11.438 7.331 9.048 -0.1932 -0.0630 -0.1077 8777TIP3 H187840 11.487 7.351 8.968 1.7965 1.3041 1.3574 8777TIP3 H287841 11.426 7.416 9.090 -1.6270 -0.7063 0.8385 8778TIP3 OH287842 0.391 3.603 8.609 -0.2957 0.0393 -0.2975 8778TIP3 H187843 0.424 3.630 8.523 -1.3468 -0.6115 -0.9299 8778TIP3 H287844 0.448 3.648 8.672 1.2289 -0.3921 -1.3201 8779TIP3 OH287845 0.454 1.704 7.901 0.2580 -0.4054 0.4781 8779TIP3 H187846 0.414 1.741 7.979 -1.2353 -0.6962 -0.1084 8779TIP3 H287847 0.380 1.666 7.852 1.3644 -1.6291 -0.2995 8780TIP3 OH287848 12.092 5.336 1.313 0.5666 -0.4158 -0.5199 8780TIP3 H187849 0.009 5.360 1.349 -0.6921 0.6555 1.9791 8780TIP3 H287850 12.047 5.419 1.299 -0.9502 -0.9912 0.6143 8781TIP3 OH287851 7.517 7.397 2.361 0.1346 -0.1154 0.2271 8781TIP3 H187852 7.520 7.327 2.296 1.4107 -1.5695 1.7740 8781TIP3 H287853 7.524 7.353 2.445 -0.5924 1.7765 1.3543 8782TIP3 OH287854 8.698 3.931 1.171 0.0901 -0.4113 -0.0631 8782TIP3 H187855 8.642 3.925 1.248 0.5646 2.0115 0.5304 8782TIP3 H287856 8.774 3.876 1.192 -0.5641 -1.1371 0.4556 8783TIP3 OH287857 5.219 4.714 0.274 0.1291 0.2216 -0.3738 8783TIP3 H187858 5.272 4.750 0.346 -0.1156 1.3787 -0.7533 8783TIP3 H287859 5.129 4.727 0.301 0.0101 -1.3089 0.0521 8784TIP3 OH287860 10.810 0.606 1.620 0.3221 0.5221 0.5189 8784TIP3 H187861 10.743 0.589 1.554 2.8870 -1.3246 -1.8893 8784TIP3 H287862 10.813 0.527 1.673 1.4106 0.0128 -0.2582 8785TIP3 OH287863 8.089 7.996 0.998 0.5244 0.5301 0.6859 8785TIP3 H187864 8.108 7.997 0.904 -0.3676 5.3059 0.3033 8785TIP3 H287865 7.998 7.967 1.003 0.0893 1.6575 -0.1607 8786TIP3 OH287866 12.166 5.661 10.055 0.3416 0.3996 -0.6721 8786TIP3 H187867 0.007 5.574 10.017 0.0885 1.0828 -2.3777 8786TIP3 H287868 12.075 5.685 10.039 -0.8018 -0.5011 3.2521 8787TIP3 OH287869 8.126 0.031 4.124 0.5105 0.6159 0.2581 8787TIP3 H187870 8.130 0.086 4.203 -1.6957 -1.8359 2.2664 8787TIP3 H287871 8.217 0.008 4.108 1.5271 4.4777 -0.5609 8788TIP3 OH287872 5.873 6.660 10.907 -0.4783 0.3609 0.1216 8788TIP3 H187873 5.820 6.653 10.986 -0.4128 -0.7679 0.0723 8788TIP3 H287874 5.808 6.657 10.836 -0.3737 -0.8054 0.0683 8789TIP3 OH287875 0.420 5.599 0.274 0.2552 0.0903 0.5305 8789TIP3 H187876 0.419 5.543 0.351 -1.6489 0.8416 1.1230 8789TIP3 H287877 0.363 5.555 0.211 -0.9995 1.1245 0.8844 8790TIP3 OH287878 8.727 3.317 11.000 0.1445 -0.2907 -0.2553 8790TIP3 H187879 8.698 3.239 10.954 -0.9022 -0.5665 0.8011 8790TIP3 H287880 8.731 3.290 0.024 1.8909 0.3133 -0.1143 8791TIP3 OH287881 3.571 5.181 0.479 0.2432 0.0102 -0.0628 8791TIP3 H187882 3.658 5.185 0.439 0.2624 -0.6216 -0.0977 8791TIP3 H287883 3.520 5.127 0.419 0.6874 -2.2706 1.4739 8792TIP3 OH287884 4.058 4.606 4.937 -0.2686 0.4017 0.2625 8792TIP3 H187885 4.106 4.677 4.896 -0.0529 -0.0350 -0.2445 8792TIP3 H287886 4.005 4.649 5.005 0.9323 0.8628 0.9238 8793TIP3 OH287887 7.257 7.224 10.600 -0.2492 -0.0344 0.0079 8793TIP3 H187888 7.281 7.304 10.647 -0.4325 -0.1656 0.3294 8793TIP3 H287889 7.336 7.201 10.550 -0.5080 0.8661 -0.8258 8794TIP3 OH287890 5.123 6.912 9.214 -0.1372 -0.0806 0.0660 8794TIP3 H187891 5.109 6.826 9.252 -1.0197 -0.2408 -0.5989 8794TIP3 H287892 5.189 6.898 9.146 0.8878 0.0740 0.9930 8795TIP3 OH287893 5.835 0.480 0.985 -0.1392 -0.6627 0.4925 8795TIP3 H187894 5.822 0.572 1.004 -0.6097 -0.4347 -0.8084 8795TIP3 H287895 5.929 0.471 0.968 0.0919 -0.6569 1.7436 8796TIP3 OH287896 5.190 7.735 7.692 0.2094 -0.0585 0.1728 8796TIP3 H187897 5.159 7.673 7.757 2.2459 -2.1583 -0.7385 8796TIP3 H287898 5.162 7.699 7.608 -2.6374 2.7503 -0.2589 8797TIP3 OH287899 5.799 8.447 0.466 0.6255 -0.1034 -0.2258 8797TIP3 H187900 5.828 8.522 0.413 1.1206 -0.0488 0.1210 8797TIP3 H287901 5.769 8.485 0.548 1.8552 -0.3667 0.3607 8798TIP3 OH287902 10.206 8.934 11.045 -0.7489 -0.1454 -0.1758 8798TIP3 H187903 10.172 9.005 10.992 -2.6039 -0.9371 -0.1196 8798TIP3 H287904 10.233 8.976 0.059 1.7526 1.0170 -1.4641 8799TIP3 OH287905 7.112 0.332 2.710 -0.2521 -0.3939 0.5698 8799TIP3 H187906 7.018 0.326 2.697 -0.4471 -1.4227 2.1432 8799TIP3 H287907 7.130 0.426 2.718 -0.9482 -0.1205 -0.8162 8800TIP3 OH287908 8.922 7.381 10.982 -0.2081 0.6916 -0.1210 8800TIP3 H187909 8.974 7.319 10.932 1.3623 -0.7148 2.9659 8800TIP3 H287910 8.984 7.449 11.008 -1.2622 2.0517 -0.9704 8801TIP3 OH287911 4.062 10.680 2.209 -0.3180 -0.0089 0.3542 8801TIP3 H187912 4.037 10.656 2.120 0.1527 1.4442 -0.1979 8801TIP3 H287913 4.121 10.610 2.237 -0.0346 -0.2021 -0.6737 8802TIP3 OH287914 0.952 5.179 1.518 0.0878 0.3403 -0.0900 8802TIP3 H187915 0.988 5.128 1.590 -0.6156 0.6608 0.4974 8802TIP3 H287916 1.001 5.261 1.519 0.8000 -0.0582 -0.6543 8803TIP3 OH287917 9.754 2.782 8.248 -0.1822 -0.2072 0.4252 8803TIP3 H187918 9.771 2.842 8.175 1.1158 -1.7027 -0.5599 8803TIP3 H287919 9.687 2.826 8.300 1.3123 2.5054 0.2518 8804TIP3 OH287920 1.039 7.318 7.967 -0.8499 0.5088 -0.1799 8804TIP3 H187921 0.953 7.317 7.924 -0.8486 -1.5547 -0.2288 8804TIP3 H287922 1.024 7.276 8.051 0.2299 -0.5001 -0.4699 8805TIP3 OH287923 1.737 1.254 2.692 -0.6933 0.1354 0.0637 8805TIP3 H187924 1.814 1.233 2.639 1.6035 2.0840 2.3238 8805TIP3 H287925 1.758 1.218 2.779 -1.7081 1.8464 1.0605 8806TIP3 OH287926 2.147 0.494 9.056 -0.3853 -0.4295 -0.2553 8806TIP3 H187927 2.055 0.491 9.080 0.0156 0.0270 1.4737 8806TIP3 H287928 2.147 0.518 8.964 -1.9769 0.2787 -0.0982 8807TIP3 OH287929 3.962 1.157 8.252 -0.2345 0.4747 -0.1304 8807TIP3 H187930 3.915 1.197 8.325 2.2628 0.4977 1.5817 8807TIP3 H287931 4.044 1.206 8.246 0.9793 -1.5302 -0.8994 8808TIP3 OH287932 1.831 3.854 8.860 -0.7557 -0.0468 0.3348 8808TIP3 H187933 1.836 3.933 8.805 -3.3953 0.5135 0.7611 8808TIP3 H287934 1.780 3.792 8.808 -0.4407 -0.7266 0.8301 8809TIP3 OH287935 0.131 9.055 7.768 0.2300 0.8725 0.3341 8809TIP3 H187936 0.064 8.986 7.778 1.1493 0.0580 1.1685 8809TIP3 H287937 0.117 9.089 7.680 -0.8662 0.2686 0.2488 8810TIP3 OH287938 8.272 5.347 0.694 0.2856 -0.5433 -0.3862 8810TIP3 H187939 8.184 5.346 0.656 -0.0277 -0.6397 0.3249 8810TIP3 H287940 8.268 5.416 0.761 0.9278 -0.1379 -0.7583 8811TIP3 OH287941 5.213 12.082 8.370 -0.0426 0.1363 -0.4305 8811TIP3 H187942 5.261 12.082 8.454 -1.4984 2.6093 0.5048 8811TIP3 H287943 5.281 12.096 8.304 1.1124 -1.6487 0.3083 8812TIP3 OH287944 3.720 11.560 0.473 0.1204 -0.7004 0.9662 8812TIP3 H187945 3.778 11.531 0.403 1.2124 1.4027 0.9394 8812TIP3 H287946 3.730 11.655 0.476 -1.2635 -0.5482 2.7911 8813TIP3 OH287947 5.085 9.965 3.222 -0.9184 0.4974 0.3266 8813TIP3 H187948 5.109 10.016 3.145 -1.2519 1.0836 0.6025 8813TIP3 H287949 5.102 9.874 3.197 1.3254 0.8347 0.4094 8814TIP3 OH287950 9.459 10.422 2.499 0.5487 0.1752 0.5318 8814TIP3 H187951 9.414 10.352 2.548 0.8164 -0.0516 0.4576 8814TIP3 H287952 9.388 10.472 2.458 0.3385 0.1596 0.8753 8815TIP3 OH287953 10.561 5.277 8.806 -0.1961 -0.0006 -0.0573 8815TIP3 H187954 10.506 5.200 8.799 -1.2272 0.7366 -0.2344 8815TIP3 H287955 10.548 5.324 8.724 0.1173 0.5655 0.2051 8816TIP3 OH287956 11.429 4.391 7.825 0.7393 0.3378 0.3808 8816TIP3 H187957 11.519 4.417 7.846 0.6620 1.0275 -0.1360 8816TIP3 H287958 11.393 4.360 7.908 1.1792 0.8604 0.7700 8817TIP3 OH287959 2.974 10.890 8.863 -0.6388 0.3835 -0.1804 8817TIP3 H187960 3.003 10.939 8.786 0.8777 0.3428 0.3428 8817TIP3 H287961 2.913 10.949 8.908 0.0569 1.2217 -0.3245 8818TIP3 OH287962 7.386 5.343 10.347 -0.0423 -0.1133 -0.1120 8818TIP3 H187963 7.383 5.376 10.437 1.8905 2.7825 -0.9621 8818TIP3 H287964 7.323 5.398 10.300 -1.8770 -2.3418 -0.4513 8819TIP3 OH287965 11.840 11.367 2.042 -0.3959 -0.1022 0.0287 8819TIP3 H187966 11.888 11.450 2.043 2.0088 -1.3916 0.8122 8819TIP3 H287967 11.801 11.361 2.129 -1.1227 0.4608 -0.2444 8820TIP3 OH287968 7.205 11.114 0.333 0.4451 0.0833 0.0703 8820TIP3 H187969 7.179 11.053 0.263 -0.3174 -0.6591 0.9760 8820TIP3 H287970 7.215 11.059 0.410 -0.0722 1.0846 0.8738 8821TIP3 OH287971 2.124 6.982 2.739 0.0126 -0.0348 -0.4184 8821TIP3 H187972 2.187 6.942 2.799 -0.6804 -2.2914 -1.0963 8821TIP3 H287973 2.104 7.067 2.779 1.5203 -0.3668 1.1542 8822TIP3 OH287974 10.875 10.783 10.587 0.0290 -0.5295 -0.5774 8822TIP3 H187975 10.960 10.742 10.576 -0.0225 -0.5780 -0.8108 8822TIP3 H287976 10.833 10.773 10.501 -0.4516 -1.0543 -0.2889 8823TIP3 OH287977 11.887 6.434 7.693 -0.4784 0.0377 -0.0838 8823TIP3 H187978 11.961 6.440 7.754 0.2311 0.8179 -1.0021 8823TIP3 H287979 11.921 6.384 7.619 -0.8686 0.4032 -0.5159 8824TIP3 OH287980 10.822 6.506 2.330 0.6569 -0.0917 0.1718 8824TIP3 H187981 10.871 6.553 2.399 -1.4646 -0.9683 2.4314 8824TIP3 H287982 10.871 6.525 2.250 2.2423 2.5480 1.5819 8825TIP3 OH287983 8.719 5.650 10.195 0.1968 0.7236 0.1623 8825TIP3 H187984 8.668 5.670 10.117 -0.7216 0.1001 0.5858 8825TIP3 H287985 8.793 5.598 10.163 -0.5238 -0.0881 -0.2328 8826TIP3 OH287986 3.692 8.283 8.207 0.4659 0.3125 0.1269 8826TIP3 H187987 3.637 8.308 8.132 0.8576 1.1515 0.1018 8826TIP3 H287988 3.632 8.240 8.268 -0.1041 0.6950 -0.1526 8827TIP3 OH287989 10.264 9.974 0.396 -0.8617 0.6417 -0.3315 8827TIP3 H187990 10.256 10.035 0.324 -3.4979 -0.0119 -0.6801 8827TIP3 H287991 10.206 10.008 0.464 -0.0865 0.0834 0.6522 8828TIP3 OH287992 2.524 0.199 7.966 -0.4377 0.2788 -0.0570 8828TIP3 H187993 2.515 0.272 8.028 1.0841 1.4014 -1.0845 8828TIP3 H287994 2.565 0.129 8.017 -2.7830 -0.2870 1.2058 8829TIP3 OH287995 8.697 12.147 1.225 0.1295 -0.1916 0.0995 8829TIP3 H187996 8.666 0.057 1.180 1.1101 -0.1138 -0.4737 8829TIP3 H287997 8.673 12.075 1.166 -0.5561 -0.3049 0.5109 8830TIP3 OH287998 10.716 3.388 1.132 -0.0138 -0.0488 -0.2633 8830TIP3 H187999 10.753 3.473 1.155 0.2072 -0.1009 -0.4245 8830TIP3 H288000 10.658 3.367 1.205 -1.2223 0.9213 -0.8927 8831TIP3 OH288001 4.005 4.031 0.133 -0.4190 -0.4691 -0.0673 8831TIP3 H188002 3.926 4.086 0.138 -0.7536 -1.0284 2.3671 8831TIP3 H288003 4.063 4.066 0.201 1.3671 -0.2386 -1.6420 8832TIP3 OH288004 3.792 4.104 0.388 -0.4426 -0.3250 -0.0801 8832TIP3 H188005 3.807 4.016 0.421 0.3516 -0.2023 -0.0916 8832TIP3 H288006 3.700 4.122 0.408 -0.2509 -0.6245 1.1766 8833TIP3 OH288007 9.008 1.606 10.004 0.3512 -0.2008 0.7666 8833TIP3 H188008 9.015 1.623 10.098 -1.0642 1.8339 0.5636 8833TIP3 H288009 8.920 1.569 9.993 1.0727 -1.9388 0.3717 8834TIP3 OH288010 11.398 5.148 8.920 -1.1790 -0.0947 -0.7628 8834TIP3 H188011 11.400 5.168 9.014 1.5641 -1.7964 -0.3394 8834TIP3 H288012 11.306 5.155 8.896 -1.9149 0.8502 1.9416 8835TIP3 OH288013 3.195 11.483 2.461 -0.0395 -0.2786 -0.8170 8835TIP3 H188014 3.253 11.440 2.398 0.9133 3.1560 -2.5804 8835TIP3 H288015 3.245 11.484 2.543 0.4881 -1.2411 -1.1112 8836TIP3 OH288016 9.165 8.210 9.596 0.3669 -0.6787 0.0644 8836TIP3 H188017 9.124 8.129 9.627 -0.7421 -0.1882 -0.0673 8836TIP3 H288018 9.247 8.215 9.645 0.8798 -2.3138 -0.5637 8837TIP3 OH288019 5.170 10.462 2.204 0.4358 0.5931 -0.2161 8837TIP3 H188020 5.213 10.491 2.285 0.0791 0.3519 0.0617 8837TIP3 H288021 5.242 10.432 2.148 0.4785 -2.0465 1.1297 8838TIP3 OH288022 4.804 8.432 1.808 -0.4804 0.3591 0.5826 8838TIP3 H188023 4.819 8.496 1.739 0.9187 -1.8403 -1.3044 8838TIP3 H288024 4.852 8.354 1.779 -2.2638 -1.6355 2.6199 8839TIP3 OH288025 10.445 8.332 1.915 -0.3344 -0.5083 -0.6396 8839TIP3 H188026 10.430 8.425 1.932 2.6765 -0.0647 0.1089 8839TIP3 H288027 10.418 8.289 1.996 -1.6789 -0.3084 -0.9639 8840TIP3 OH288028 9.086 0.512 8.023 -0.0439 0.0609 0.0753 8840TIP3 H188029 9.101 0.598 7.984 -0.6442 -0.2192 -0.7989 8840TIP3 H288030 9.013 0.475 7.974 -0.5726 -0.4762 1.2130 8841TIP3 OH288031 5.882 6.598 8.247 0.1524 0.6862 -0.4328 8841TIP3 H188032 5.822 6.656 8.293 0.8698 1.7143 -0.7544 8841TIP3 H288033 5.961 6.650 8.235 1.8527 -1.1743 1.6008 8842TIP3 OH288034 5.890 7.957 0.575 0.2315 -0.1219 0.2132 8842TIP3 H188035 5.813 7.927 0.622 -1.5597 -0.2845 -2.5769 8842TIP3 H288036 5.901 8.048 0.601 -1.0974 -0.0226 0.4767 8843TIP3 OH288037 0.160 9.974 7.956 0.3153 1.1153 0.9250 8843TIP3 H188038 0.127 10.000 7.870 -1.1799 -0.1875 1.0530 8843TIP3 H288039 0.250 9.945 7.941 -0.1782 0.1941 -0.3441 8844TIP3 OH288040 8.044 3.486 9.609 0.0358 -0.1286 0.2273 8844TIP3 H188041 7.967 3.431 9.619 -2.8328 3.3973 -0.4100 8844TIP3 H288042 8.058 3.491 9.514 -0.1137 0.6685 0.2408 8845TIP3 OH288043 10.925 12.019 1.962 0.3310 -0.0556 -0.1141 8845TIP3 H188044 10.971 11.943 1.997 2.0579 1.1330 0.3065 8845TIP3 H288045 10.913 11.998 1.869 1.2501 -0.6485 -0.1200 8846TIP3 OH288046 7.622 7.467 3.567 0.1915 -0.2454 0.8832 8846TIP3 H188047 7.620 7.561 3.584 -1.7521 -0.1883 0.5880 8846TIP3 H288048 7.544 7.451 3.513 2.4494 -1.4515 -2.3648 8847TIP3 OH288049 2.080 1.250 0.179 0.1117 -0.6495 -0.0168 8847TIP3 H188050 2.064 1.282 0.090 0.0840 -1.9757 -0.5158 8847TIP3 H288051 2.077 1.329 0.234 0.5577 0.2558 -1.2363 8848TIP3 OH288052 9.304 8.287 2.775 -0.3235 0.2375 -0.1101 8848TIP3 H188053 9.262 8.201 2.784 1.7230 -0.7575 0.3663 8848TIP3 H288054 9.352 8.282 2.692 2.1269 -0.1961 1.2384 8849TIP3 OH288055 3.192 6.944 10.217 0.1302 -0.8191 0.3727 8849TIP3 H188056 3.211 7.037 10.228 -1.7453 -0.4615 0.9202 8849TIP3 H288057 3.096 6.938 10.223 0.2495 -2.8470 0.8700 8850TIP3 OH288058 8.342 9.396 2.099 -0.2329 -0.7850 0.8320 8850TIP3 H188059 8.313 9.487 2.093 -0.3743 -0.9058 -0.8419 8850TIP3 H288060 8.281 9.355 2.160 -1.8700 -0.3783 -0.4763 8851TIP3 OH288061 9.867 0.395 3.549 -0.2349 0.0697 0.2940 8851TIP3 H188062 9.818 0.476 3.540 0.8473 0.7743 0.5199 8851TIP3 H288063 9.915 0.386 3.466 -1.1885 -0.9378 -0.1766 8852TIP3 OH288064 6.744 1.454 3.056 0.2692 0.4498 -0.5341 8852TIP3 H188065 6.743 1.417 2.967 0.4460 0.2880 -0.4710 8852TIP3 H288066 6.831 1.433 3.089 0.4764 1.1877 -0.6024 8853TIP3 OH288067 0.190 4.049 10.337 0.3961 0.1491 0.4882 8853TIP3 H188068 0.120 4.018 10.395 2.6394 -0.4982 3.0516 8853TIP3 H288069 0.193 3.984 10.267 -1.8422 0.4735 0.0218 8854TIP3 OH288070 7.740 4.691 2.814 0.2305 0.3795 -0.1039 8854TIP3 H188071 7.775 4.698 2.903 -0.2714 1.7886 0.0011 8854TIP3 H288072 7.818 4.697 2.758 0.3838 1.1868 0.1905 8855TIP3 OH288073 4.105 2.703 8.439 -0.0011 -0.2220 -0.3393 8855TIP3 H188074 4.131 2.727 8.350 -1.8930 0.2259 -0.8340 8855TIP3 H288075 4.139 2.774 8.494 1.8534 -0.8990 -0.5600 8856TIP3 OH288076 6.908 0.990 9.016 -0.6426 0.1415 0.2127 8856TIP3 H188077 6.953 1.038 8.947 0.5386 0.0770 0.9223 8856TIP3 H288078 6.961 1.005 9.094 -1.1976 -0.9182 0.8061 8857TIP3 OH288079 1.149 2.474 9.962 0.7749 0.0856 0.5217 8857TIP3 H188080 1.085 2.543 9.982 0.5200 0.1242 -0.4139 8857TIP3 H288081 1.186 2.452 10.048 -1.7377 -1.2072 1.3812 8858TIP3 OH288082 10.501 5.872 11.049 0.1715 0.1669 -0.2353 8858TIP3 H188083 10.437 5.802 11.033 -0.8152 0.7949 0.7400 8858TIP3 H288084 10.560 5.836 0.047 -1.2015 0.6937 1.3628 8859TIP3 OH288085 6.886 11.676 9.036 -0.4705 -0.4940 0.3554 8859TIP3 H188086 6.932 11.630 9.106 0.2951 -0.7354 -0.2987 8859TIP3 H288087 6.799 11.635 9.034 -0.8062 0.0980 1.7158 8860TIP3 OH288088 1.346 2.419 2.670 0.1729 -0.7807 0.1449 8860TIP3 H188089 1.340 2.374 2.755 0.3853 -0.0211 0.5707 8860TIP3 H288090 1.432 2.394 2.637 0.2963 -0.6847 0.3854 8861TIP3 OH288091 3.461 4.048 9.615 -0.1132 -0.5891 -0.0304 8861TIP3 H188092 3.405 3.970 9.613 0.6846 -1.4494 3.7307 8861TIP3 H288093 3.480 4.062 9.708 1.3003 3.0626 -0.6921 8862TIP3 OH288094 3.522 8.390 0.535 0.0534 0.0667 -0.0593 8862TIP3 H188095 3.486 8.448 0.602 -0.7608 -1.3539 0.7526 8862TIP3 H288096 3.591 8.341 0.579 0.1056 -0.2582 -0.4884 8863TIP3 OH288097 6.397 2.913 0.342 -0.6749 0.1681 -0.2659 8863TIP3 H188098 6.338 2.922 0.417 -1.3497 0.5137 -0.8183 8863TIP3 H288099 6.338 2.893 0.269 0.0002 -0.4787 -0.6424 8864TIP3 OH288100 1.488 7.899 0.820 0.5585 0.2062 -0.0840 8864TIP3 H188101 1.422 7.945 0.768 1.7432 -0.8912 -2.7712 8864TIP3 H288102 1.467 7.922 0.911 -2.6826 0.9073 -0.8642 8865TIP3 OH288103 0.004 10.368 10.106 0.2891 0.1266 0.2143 8865TIP3 H188104 12.124 10.328 10.179 0.7355 -0.3865 0.2295 8865TIP3 H288105 0.040 10.449 10.142 0.1243 0.1045 0.4312 8866TIP3 OH288106 3.641 7.936 10.122 0.4922 0.5574 -0.3533 8866TIP3 H188107 3.556 7.948 10.080 -0.0322 -0.8608 0.2595 8866TIP3 H288108 3.636 7.989 10.202 0.2702 0.6304 -0.4162 8867TIP3 OH288109 11.800 2.858 9.400 -0.1098 -0.8387 -0.0853 8867TIP3 H188110 11.736 2.818 9.342 -0.5180 0.8582 -0.8909 8867TIP3 H288111 11.870 2.889 9.342 0.8442 -1.5274 0.6439 8868TIP3 OH288112 4.215 2.812 10.883 -0.2814 -0.1330 -0.1502 8868TIP3 H188113 4.150 2.744 10.896 -1.5641 1.2487 1.0946 8868TIP3 H288114 4.164 2.890 10.860 0.9631 0.8740 0.3622 8869TIP3 OH288115 0.497 7.967 2.100 0.5439 0.6557 0.5788 8869TIP3 H188116 0.587 7.999 2.111 1.7434 -1.8174 -0.9773 8869TIP3 H288117 0.498 7.925 2.013 -2.1212 0.5208 0.5562 8870TIP3 OH288118 6.837 4.193 1.933 0.2120 0.3708 0.3768 8870TIP3 H188119 6.789 4.251 1.874 1.6908 -0.0463 -1.3208 8870TIP3 H288120 6.867 4.121 1.877 0.9335 -0.5094 1.8225 8871TIP3 OH288121 3.570 10.603 8.441 0.1699 0.0090 0.1184 8871TIP3 H188122 3.578 10.549 8.363 0.6918 1.8480 -1.1586 8871TIP3 H288123 3.490 10.654 8.427 0.9902 1.3601 0.0647 8872TIP3 OH288124 11.290 12.020 1.079 0.0223 0.3659 0.9718 8872TIP3 H188125 11.249 12.084 1.136 0.8390 0.6402 1.2693 8872TIP3 H288126 11.218 11.967 1.046 -0.6199 1.1935 1.0233 8873TIP3 OH288127 11.545 9.419 2.025 -0.0514 -0.1402 0.0413 8873TIP3 H188128 11.514 9.337 2.063 0.8071 -0.3654 0.2753 8873TIP3 H288129 11.465 9.465 1.999 -0.5428 -1.0549 -0.1098 8874TIP3 OH288130 2.197 9.117 9.910 0.6811 -0.0368 -0.3167 8874TIP3 H188131 2.270 9.136 9.970 2.2131 0.4730 -2.2565 8874TIP3 H288132 2.163 9.203 9.886 -0.3870 -0.2637 0.2936 8875TIP3 OH288133 3.059 7.640 7.091 0.5114 0.2229 0.3308 8875TIP3 H188134 3.109 7.715 7.124 -1.2706 1.1679 0.9830 8875TIP3 H288135 3.027 7.667 7.005 2.3928 -1.0012 -0.8341 8876TIP3 OH288136 4.557 1.117 0.808 -0.1390 0.5633 0.8752 8876TIP3 H188137 4.566 1.188 0.745 -0.5761 -0.9182 -0.9437 8876TIP3 H288138 4.639 1.068 0.801 -0.9099 -0.6871 -0.0105 8877TIP3 OH288139 7.156 11.705 9.852 0.0959 -0.1291 0.1410 8877TIP3 H188140 7.227 11.667 9.903 -0.5228 2.5346 3.3682 8877TIP3 H288141 7.185 11.794 9.833 -1.6761 0.4868 0.1148 8878TIP3 OH288142 4.812 0.091 9.090 0.0297 -0.4065 0.2766 8878TIP3 H188143 4.848 0.161 9.145 -0.5229 0.5591 -0.5404 8878TIP3 H288144 4.724 0.078 9.125 -0.0732 -0.2771 0.0704 8879TIP3 OH288145 5.019 6.433 9.441 0.0939 0.8815 0.0583 8879TIP3 H188146 5.003 6.381 9.520 1.8706 -0.2550 -0.2673 8879TIP3 H288147 4.935 6.431 9.394 -0.1128 -1.1608 0.3893 8880TIP3 OH288148 8.955 8.392 9.604 0.0708 0.1792 0.1934 8880TIP3 H188149 8.999 8.447 9.669 1.6279 0.8302 -1.3315 8880TIP3 H288150 9.021 8.328 9.578 -1.0708 -1.1465 0.4363 8881TIP3 OH288151 6.863 11.598 7.910 0.3250 0.2228 -0.5633 8881TIP3 H188152 6.851 11.686 7.874 3.3011 1.1587 0.3852 8881TIP3 H288153 6.883 11.544 7.833 -1.4107 0.3538 -1.1394 8882TIP3 OH288154 1.150 5.180 10.849 0.1577 0.0661 0.1849 8882TIP3 H188155 1.195 5.120 10.909 1.9451 1.5967 0.4672 8882TIP3 H288156 1.105 5.242 10.907 2.3117 1.8675 0.0942 8883TIP3 OH288157 4.383 4.148 10.972 0.4969 -0.2670 0.4626 8883TIP3 H188158 4.377 4.242 10.951 -0.0894 -0.5804 -0.8512 8883TIP3 H288159 4.457 4.143 11.033 -0.0578 1.1637 1.3220 8884TIP3 OH288160 5.001 9.111 10.330 0.2288 0.2653 -0.2193 8884TIP3 H188161 4.906 9.127 10.326 -0.0009 -0.3648 1.7258 8884TIP3 H288162 5.009 9.016 10.330 0.8902 0.3167 -0.4865 8885TIP3 OH288163 4.597 0.238 8.493 0.0518 -0.1074 -0.4388 8885TIP3 H188164 4.662 0.185 8.541 -0.0010 -0.7852 -1.0823 8885TIP3 H288165 4.582 0.314 8.548 1.5370 0.1581 -0.3486 8886TIP3 OH288166 3.786 1.683 8.671 0.5738 -0.0259 -0.4489 8886TIP3 H188167 3.701 1.640 8.676 0.8842 -0.5133 1.4101 8886TIP3 H288168 3.830 1.643 8.595 -0.8739 0.3482 -1.5284 8887TIP3 OH288169 9.371 3.200 0.580 0.2576 0.5090 -0.0156 8887TIP3 H188170 9.358 3.251 0.500 0.5875 -0.7590 -0.9030 8887TIP3 H288171 9.377 3.110 0.550 1.7682 0.1350 1.2943 8888TIP3 OH288172 0.156 11.390 8.931 -0.3090 0.2184 0.2743 8888TIP3 H188173 0.181 11.328 8.999 -0.6794 -0.6319 -0.3516 8888TIP3 H288174 0.139 11.336 8.854 -1.0435 1.0558 -0.1688 8889TIP3 OH288175 1.356 2.415 1.363 -0.0357 0.4285 0.1449 8889TIP3 H188176 1.431 2.463 1.399 1.3776 0.1363 -2.1699 8889TIP3 H288177 1.349 2.447 1.273 -0.9104 -1.5964 -0.5558 8890TIP3 OH288178 1.058 0.751 7.490 0.1308 0.2017 -0.0553 8890TIP3 H188179 1.003 0.739 7.412 1.4775 0.3670 -1.0546 8890TIP3 H288180 1.087 0.662 7.512 -4.0144 -0.6511 3.2155 8891TIP3 OH288181 8.866 5.390 10.337 -0.1964 0.0094 -0.0339 8891TIP3 H188182 8.774 5.414 10.335 -0.1511 0.1045 -1.1260 8891TIP3 H288183 8.888 5.366 10.247 0.3658 -1.8520 0.5459 8892TIP3 OH288184 8.490 3.932 10.645 -0.2917 -0.2288 -0.1133 8892TIP3 H188185 8.534 4.014 10.621 -0.6870 0.1067 0.2867 8892TIP3 H288186 8.412 3.960 10.692 -1.0204 -0.8091 -0.9448 8893TIP3 OH288187 2.645 3.015 3.007 0.0167 0.0781 0.2375 8893TIP3 H188188 2.588 2.945 3.039 0.1792 -0.0455 0.2553 8893TIP3 H288189 2.599 3.048 2.929 1.6157 -2.4416 -1.9746 8894TIP3 OH288190 10.039 9.645 10.360 0.5804 -0.7090 -0.8462 8894TIP3 H188191 10.015 9.566 10.408 -1.0167 1.3884 2.1192 8894TIP3 H288192 10.135 9.646 10.360 0.6259 -1.4274 1.3040 8895TIP3 OH288193 2.705 1.765 10.418 0.6125 -0.1489 -0.7322 8895TIP3 H188194 2.658 1.816 10.484 0.9449 -0.0366 -0.5763 8895TIP3 H288195 2.659 1.783 10.336 0.4121 -0.0093 -0.5907 8896TIP3 OH288196 9.954 6.953 1.786 0.0458 0.1487 -0.7347 8896TIP3 H188197 9.966 7.048 1.796 -0.3650 0.0953 0.4473 8896TIP3 H288198 9.980 6.917 1.871 1.2069 -0.9072 -1.5021 8897TIP3 OH288199 11.683 6.342 10.361 0.0089 -0.0307 0.3400 8897TIP3 H188200 11.623 6.413 10.383 1.1791 0.7711 1.0972 8897TIP3 H288201 11.657 6.313 10.274 0.1785 2.0771 -0.4631 8898TIP3 OH288202 5.027 1.971 0.741 -0.0106 0.4112 -0.3781 8898TIP3 H188203 4.931 1.973 0.745 -0.0483 -0.6623 -0.3154 8898TIP3 H288204 5.055 1.991 0.830 -0.2755 -1.7100 0.2538 8899TIP3 OH288205 5.806 0.140 9.233 0.3319 0.2522 -0.3150 8899TIP3 H188206 5.744 0.136 9.160 0.5546 0.9431 -0.5474 8899TIP3 H288207 5.880 0.086 9.205 -0.0921 -0.4451 -0.1024 8900TIP3 OH288208 3.083 9.178 7.737 0.1430 0.2160 0.0621 8900TIP3 H188209 3.170 9.190 7.774 0.6854 -0.2081 -1.0386 8900TIP3 H288210 3.084 9.228 7.655 -0.3696 -0.4752 -0.3776 8901TIP3 OH288211 7.423 8.821 1.256 0.2497 0.1299 -0.7818 8901TIP3 H188212 7.350 8.846 1.313 -0.0533 -1.6698 -0.3401 8901TIP3 H288213 7.386 8.825 1.168 -0.3209 -0.5525 -0.5763 8902TIP3 OH288214 8.521 10.036 10.199 0.6467 0.2354 0.5351 8902TIP3 H188215 8.493 9.991 10.279 -0.0711 1.8543 1.2285 8902TIP3 H288216 8.462 10.111 10.191 1.2728 0.6113 -1.0505 8903TIP3 OH288217 8.782 8.773 8.134 -0.0164 0.3144 0.2434 8903TIP3 H188218 8.829 8.768 8.051 -2.3389 -0.1352 -1.1350 8903TIP3 H288219 8.788 8.684 8.170 0.1234 0.2308 0.0135 8904TIP3 OH288220 0.043 5.007 8.077 0.2043 -0.4154 -0.0842 8904TIP3 H188221 0.084 5.094 8.077 -1.7489 0.6093 -2.1937 8904TIP3 H288222 12.155 5.006 8.154 -1.1262 0.9601 -0.9873 8905TIP3 OH288223 11.621 5.529 2.952 0.3338 0.1833 -0.1727 8905TIP3 H188224 11.580 5.598 2.901 1.1645 1.0344 0.2773 8905TIP3 H288225 11.561 5.515 3.026 -0.2883 -0.2354 -0.7437 8906TIP3 OH288226 4.689 10.195 8.413 -0.7986 0.2173 -0.0997 8906TIP3 H188227 4.677 10.119 8.357 -0.1312 -1.0897 1.4420 8906TIP3 H288228 4.783 10.211 8.413 -0.7982 0.2618 0.5255 8907TIP3 OH288229 9.286 8.455 9.378 0.1421 -0.2474 0.4940 8907TIP3 H188230 9.293 8.542 9.417 -0.2069 0.2474 -0.5195 8907TIP3 H288231 9.290 8.395 9.452 0.4250 0.6306 1.1996 8908TIP3 OH288232 4.883 11.340 3.440 0.0507 -0.6483 -0.4205 8908TIP3 H188233 4.866 11.394 3.516 -0.4130 -1.2964 -0.0585 8908TIP3 H288234 4.837 11.384 3.368 2.0986 1.0761 -0.8057 8909TIP3 OH288235 7.883 4.918 1.990 0.1078 0.0257 -0.0186 8909TIP3 H188236 7.907 4.842 2.043 1.2873 -0.8644 -1.7440 8909TIP3 H288237 7.800 4.893 1.949 -0.8700 0.7637 1.4009 8910TIP3 OH288238 11.547 6.513 3.003 0.4584 -0.1813 0.2880 8910TIP3 H188239 11.600 6.521 2.923 0.7072 2.9481 0.6568 8910TIP3 H288240 11.485 6.586 2.997 0.1129 -0.2223 2.6784 8911TIP3 OH288241 5.974 0.118 8.747 0.1202 -0.5254 -0.0917 8911TIP3 H188242 6.040 0.125 8.678 -0.6028 0.6231 -0.6890 8911TIP3 H288243 6.024 0.114 8.829 0.9889 3.7315 -0.1962 8912TIP3 OH288244 11.716 8.939 1.119 -0.3608 -0.4477 -0.3534 8912TIP3 H188245 11.720 9.029 1.149 1.6068 -0.2702 -1.0090 8912TIP3 H288246 11.757 8.888 1.189 1.1178 -0.4458 -1.1772 8913TIP3 OH288247 10.073 5.473 8.806 -0.3350 0.6680 0.1321 8913TIP3 H188248 10.147 5.505 8.755 -0.3760 0.2913 -0.1684 8913TIP3 H288249 10.050 5.389 8.766 -0.9654 0.8116 0.1788 8914TIP3 OH288250 9.024 2.303 0.794 -0.3997 -0.5277 0.2188 8914TIP3 H188251 8.969 2.333 0.721 0.0499 0.7215 0.3580 8914TIP3 H288252 9.071 2.227 0.760 -1.5497 -1.0677 -0.1866 8915TIP3 OH288253 6.933 6.486 9.664 -0.2392 -0.0915 0.0726 8915TIP3 H188254 6.911 6.410 9.718 -1.1698 -0.6162 -1.0037 8915TIP3 H288255 7.025 6.473 9.640 -0.5501 -1.2200 -0.5872 8916TIP3 OH288256 8.521 11.451 7.171 0.4513 -0.5584 -0.3952 8916TIP3 H188257 8.568 11.523 7.213 -0.4325 0.2093 -0.6958 8916TIP3 H288258 8.568 11.435 7.090 0.4731 -0.1153 -0.4706 8917TIP3 OH288259 1.215 8.052 9.060 -0.6521 -0.6683 0.3507 8917TIP3 H188260 1.281 8.117 9.085 -1.4041 0.1463 0.2754 8917TIP3 H288261 1.265 7.979 9.025 0.1765 0.9490 -2.1419 8918TIP3 OH288262 12.090 4.045 3.276 0.5173 -0.6243 0.0347 8918TIP3 H188263 12.059 4.113 3.335 -3.0697 -0.7336 -1.4463 8918TIP3 H288264 12.157 4.088 3.223 -1.0810 1.6017 -0.3252 8919TIP3 OH288265 6.671 10.069 10.230 -0.3316 0.0718 0.0133 8919TIP3 H188266 6.762 10.079 10.258 -0.7635 0.8771 1.2130 8919TIP3 H288267 6.672 10.093 10.137 0.4629 1.4096 0.3338 8920TIP3 OH288268 0.647 5.704 8.335 -0.1379 -0.1036 -0.5164 8920TIP3 H188269 0.612 5.620 8.363 -0.8035 1.0186 2.4035 8920TIP3 H288270 0.576 5.766 8.353 1.2517 1.4233 -0.1149 8921TIP3 OH288271 7.792 0.005 0.549 0.2782 0.5223 -0.2642 8921TIP3 H188272 7.887 12.159 0.554 0.0138 -1.3489 0.3384 8921TIP3 H288273 7.756 12.120 0.619 -1.1901 1.9806 0.1467 8922TIP3 OH288274 4.547 10.047 2.992 0.6072 0.6943 0.2749 8922TIP3 H188275 4.491 10.059 2.915 0.6098 -0.4745 0.0687 8922TIP3 H288276 4.585 9.960 2.980 2.1609 1.2934 0.6184 8923TIP3 OH288277 7.641 2.093 2.030 -0.3570 -0.3179 0.5261 8923TIP3 H188278 7.596 2.093 1.945 -1.5274 -0.9145 1.1256 8923TIP3 H288279 7.592 2.155 2.083 -1.3068 -1.8994 1.5838 8924TIP3 OH288280 2.308 0.149 3.340 -0.2798 -0.1596 0.1983 8924TIP3 H188281 2.313 0.054 3.328 0.3498 -0.0885 -0.1800 8924TIP3 H288282 2.382 0.183 3.289 -0.2555 0.5032 0.6654 8925TIP3 OH288283 9.352 6.841 0.670 0.5356 -0.4270 -0.1144 8925TIP3 H188284 9.426 6.799 0.627 1.0348 -0.4174 0.7113 8925TIP3 H288285 9.392 6.910 0.723 -0.2272 0.8407 -1.1254 8926TIP3 OH288286 1.456 7.884 9.702 0.1192 -0.1415 0.0387 8926TIP3 H188287 1.424 7.868 9.791 1.0027 -2.0381 0.0696 8926TIP3 H288288 1.548 7.857 9.705 -0.0566 -1.0910 -1.6398 8927TIP3 OH288289 6.178 3.434 1.251 0.1935 -0.7854 0.5965 8927TIP3 H188290 6.151 3.343 1.268 0.8601 -0.6331 2.7697 8927TIP3 H288291 6.249 3.426 1.187 2.1487 -2.1015 2.7943 8928TIP3 OH288292 9.394 2.251 7.984 0.3294 0.3839 0.5816 8928TIP3 H188293 9.416 2.305 8.060 1.2403 0.8945 -0.0202 8928TIP3 H288294 9.478 2.235 7.941 -0.1167 -0.2957 -0.0607 8929TIP3 OH288295 0.985 11.725 3.676 0.0963 -0.0354 -0.6994 8929TIP3 H188296 1.017 11.785 3.743 1.0155 -0.5949 -0.6251 8929TIP3 H288297 0.890 11.730 3.684 0.1795 0.1294 0.4577 8930TIP3 OH288298 4.817 9.629 1.123 -0.4662 0.3582 -0.3313 8930TIP3 H188299 4.766 9.706 1.149 -0.4883 -0.6652 3.0591 8930TIP3 H288300 4.751 9.562 1.104 -0.4245 0.0199 0.6993 8931TIP3 OH288301 9.218 9.995 7.562 -0.0568 -0.2247 -0.0232 8931TIP3 H188302 9.147 9.933 7.548 -0.1543 0.1882 -1.5101 8931TIP3 H288303 9.274 9.986 7.485 1.2507 -0.1849 0.8807 8932TIP3 OH288304 1.317 4.836 8.182 0.4055 -0.4288 0.2201 8932TIP3 H188305 1.222 4.824 8.183 0.4171 -0.6036 -0.3763 8932TIP3 H288306 1.330 4.923 8.144 0.4973 -0.5845 -0.1088 8933TIP3 OH288307 2.470 1.044 1.038 0.0930 -0.4966 -0.1015 8933TIP3 H188308 2.447 0.970 1.094 -1.6036 0.1924 0.1608 8933TIP3 H288309 2.491 1.115 1.099 -0.2266 -0.1977 -0.3349 8934TIP3 OH288310 8.981 10.833 2.126 -0.0503 -0.3529 -0.4603 8934TIP3 H188311 9.061 10.858 2.172 -0.8986 0.6866 0.5275 8934TIP3 H288312 8.964 10.743 2.155 -0.2846 0.1030 0.8847 8935TIP3 OH288313 0.331 11.055 7.703 -0.4337 0.1959 -0.0553 8935TIP3 H188314 0.394 11.034 7.634 3.0886 1.7671 2.3420 8935TIP3 H288315 0.276 11.124 7.666 -0.6877 -1.0946 -2.2071 8936TIP3 OH288316 11.132 10.292 8.754 -0.3436 -0.3274 0.1504 8936TIP3 H188317 11.091 10.360 8.701 1.0874 -0.1905 -0.8746 8936TIP3 H288318 11.223 10.291 8.723 -0.1625 -2.2136 0.6318 8937TIP3 OH288319 2.707 10.646 2.197 -0.4810 0.2472 0.0963 8937TIP3 H188320 2.682 10.711 2.131 -1.0972 -0.0124 0.0714 8937TIP3 H288321 2.795 10.673 2.225 -0.0309 0.1190 -1.1371 8938TIP3 OH288322 4.563 7.344 0.237 -0.1726 -0.0710 -0.5435 8938TIP3 H188323 4.644 7.294 0.231 -0.7287 -0.9888 -0.5634 8938TIP3 H288324 4.575 7.401 0.312 0.0120 -1.1024 0.2245 8939TIP3 OH288325 7.216 2.118 0.834 -0.3340 -0.0158 -0.3480 8939TIP3 H188326 7.257 2.204 0.846 -0.6321 -0.0393 0.9323 8939TIP3 H288327 7.273 2.074 0.771 0.5682 0.6344 -0.0226 8940TIP3 OH288328 2.299 1.061 0.797 0.0029 0.0289 0.3843 8940TIP3 H188329 2.353 1.066 0.876 0.5226 0.9559 -0.0155 8940TIP3 H288330 2.254 1.145 0.793 -0.1520 -0.0799 -0.2171 8941TIP3 OH288331 5.700 3.412 9.952 -0.2747 0.5660 -0.4798 8941TIP3 H188332 5.789 3.401 9.985 -0.1577 1.7146 -0.3619 8941TIP3 H288333 5.662 3.324 9.956 0.8270 0.0679 -0.4771 8942TIP3 OH288334 7.032 0.501 8.960 0.0937 0.4702 0.0513 8942TIP3 H188335 7.001 0.556 9.032 0.4652 1.0157 -0.1895 8942TIP3 H288336 6.953 0.467 8.919 -0.1640 1.2161 -0.0809 8943TIP3 OH288337 4.009 2.306 10.975 0.6249 0.5757 -0.5208 8943TIP3 H188338 4.046 2.230 10.931 1.2071 1.3870 -1.4760 8943TIP3 H288339 3.940 2.337 10.917 -0.2723 0.2263 0.3279 8944TIP3 OH288340 4.307 10.306 3.007 0.2111 -0.0179 0.4660 8944TIP3 H188341 4.371 10.375 2.990 -0.4991 0.6268 0.3646 8944TIP3 H288342 4.359 10.233 3.041 1.2964 -0.2582 -1.5449 8945TIP3 OH288343 0.101 10.347 1.752 0.4051 0.2115 0.5171 8945TIP3 H188344 0.008 10.333 1.731 1.0632 -0.3465 -2.3951 8945TIP3 H288345 0.130 10.262 1.787 0.1328 -0.0122 0.2064 8946TIP3 OH288346 4.300 9.064 0.365 0.3948 0.3198 -0.0013 8946TIP3 H188347 4.343 9.146 0.340 0.8908 0.0853 0.0608 8946TIP3 H288348 4.361 8.996 0.337 -0.3905 -0.0696 -0.8103 8947TIP3 OH288349 11.472 11.073 9.706 -0.0191 -0.3051 0.6373 8947TIP3 H188350 11.526 11.061 9.629 -0.9399 -2.3546 0.2527 8947TIP3 H288351 11.400 11.129 9.677 0.5011 0.2806 0.4648 8948TIP3 OH288352 4.288 3.511 1.532 -0.1628 -0.3417 0.2509 8948TIP3 H188353 4.303 3.575 1.601 -1.6151 -0.2377 0.5119 8948TIP3 H288354 4.257 3.433 1.578 -1.2657 -0.2326 -0.2580 8949TIP3 OH288355 11.850 8.633 8.952 -0.6635 -0.0196 -0.0705 8949TIP3 H188356 11.830 8.542 8.932 -1.6492 -0.1284 1.2773 8949TIP3 H288357 11.764 8.675 8.963 -0.2191 0.7077 0.7970 8950TIP3 OH288358 5.710 10.141 2.638 0.4044 0.6910 0.2948 8950TIP3 H188359 5.794 10.145 2.684 0.1482 0.6017 0.7692 8950TIP3 H288360 5.644 10.136 2.707 0.0003 0.8394 -0.0748 8951TIP3 OH288361 5.773 1.852 1.189 -0.3278 0.7662 0.4872 8951TIP3 H188362 5.802 1.928 1.238 3.9214 -0.5793 0.4287 8951TIP3 H288363 5.765 1.882 1.099 -1.7550 1.7451 0.9049 8952TIP3 OH288364 10.204 6.208 7.753 0.1921 -0.0857 0.4942 8952TIP3 H188365 10.142 6.145 7.716 -0.8441 0.6436 0.9365 8952TIP3 H288366 10.281 6.156 7.776 0.6386 -0.6754 -2.0406 8953TIP3 OH288367 2.194 2.431 0.386 -0.0734 0.2536 -0.0063 8953TIP3 H188368 2.266 2.491 0.406 1.5315 -1.3540 -0.7311 8953TIP3 H288369 2.198 2.364 0.455 0.5779 -1.0485 -1.2509 8954TIP3 OH288370 10.608 7.235 8.819 -0.3071 -0.2411 -0.2916 8954TIP3 H188371 10.694 7.213 8.855 0.1471 -0.6265 -1.5373 8954TIP3 H288372 10.586 7.320 8.857 1.0875 0.3244 -0.7114 8955TIP3 OH288373 9.021 3.335 7.720 -0.1881 -0.2645 -0.6794 8955TIP3 H188374 8.943 3.387 7.735 0.6581 0.9489 -0.3351 8955TIP3 H288375 9.093 3.398 7.721 0.9819 -1.5343 0.6639 8956TIP3 OH288376 6.170 4.952 9.732 -0.0169 -0.4089 -0.5818 8956TIP3 H188377 6.167 4.967 9.826 -1.2339 1.3965 -0.8477 8956TIP3 H288378 6.108 4.881 9.716 -0.1844 -0.3779 -0.0616 8957TIP3 OH288379 12.071 2.902 8.787 -0.5976 0.3397 -0.1034 8957TIP3 H188380 11.987 2.869 8.821 -1.6341 0.6979 -2.1441 8957TIP3 H288381 12.052 2.991 8.758 0.3628 0.2539 -1.0537 8958TIP3 OH288382 9.070 9.957 0.702 -0.8145 -0.5855 -0.0622 8958TIP3 H188383 9.045 9.876 0.658 -2.0441 -0.9811 1.2701 8958TIP3 H288384 9.097 9.929 0.789 -1.4223 0.4468 0.4738 8959TIP3 OH288385 11.092 9.964 1.551 0.8144 -0.5243 0.6299 8959TIP3 H188386 11.130 9.890 1.504 -1.7242 -2.1251 0.8949 8959TIP3 H288387 11.035 10.007 1.487 0.6246 -0.0985 1.0735 8960TIP3 OH288388 10.876 5.682 0.825 0.6484 -0.4520 -0.0194 8960TIP3 H188389 10.840 5.608 0.776 1.8592 -1.0717 -0.0242 8960TIP3 H288390 10.808 5.749 0.822 0.0322 -1.1050 -1.0902 8961TIP3 OH288391 10.631 2.606 8.927 -0.4072 -0.6769 0.0635 8961TIP3 H188392 10.544 2.621 8.890 -0.5455 1.1407 0.9869 8961TIP3 H288393 10.615 2.592 9.020 0.3841 1.6389 0.6020 8962TIP3 OH288394 3.095 1.729 2.857 0.0029 0.2663 0.1226 8962TIP3 H188395 3.007 1.762 2.836 -0.5080 -1.4047 -0.6163 8962TIP3 H288396 3.105 1.744 2.950 -0.1168 2.5519 -0.1734 8963TIP3 OH288397 8.011 1.982 10.236 -0.5838 -0.0594 0.7951 8963TIP3 H188398 8.038 1.891 10.227 4.0586 1.2280 -1.0334 8963TIP3 H288399 7.927 1.987 10.191 -0.7650 -3.3178 0.5812 8964TIP3 OH288400 3.423 9.651 1.725 -0.1688 0.2312 -0.9201 8964TIP3 H188401 3.445 9.739 1.696 1.4514 0.1494 -0.0415 8964TIP3 H288402 3.475 9.593 1.668 0.1386 -0.0802 -0.3274 8965TIP3 OH288403 11.405 11.979 0.239 -0.1864 0.2820 0.0155 8965TIP3 H188404 11.367 11.975 0.151 -1.6963 -0.2776 0.6691 8965TIP3 H288405 11.451 11.896 0.249 -1.2998 -0.2989 0.3164 8966TIP3 OH288406 7.436 4.443 10.427 0.1488 -0.2613 0.0768 8966TIP3 H188407 7.390 4.526 10.412 2.1783 0.7477 -1.0460 8966TIP3 H288408 7.390 4.402 10.499 -1.7042 1.2525 -0.1786 8967TIP3 OH288409 5.203 3.785 10.468 -0.7422 0.1351 -0.2151 8967TIP3 H188410 5.120 3.779 10.516 0.3687 -0.6921 1.7114 8967TIP3 H288411 5.179 3.823 10.384 -3.0246 0.2399 0.4141 8968TIP3 OH288412 2.746 10.879 7.551 -0.5678 -0.4386 -0.3382 8968TIP3 H188413 2.658 10.839 7.555 -0.2494 -1.0713 1.4005 8968TIP3 H288414 2.733 10.967 7.585 -0.3005 -1.0638 1.4959 8969TIP3 OH288415 10.487 2.222 8.265 0.0650 -0.7788 -0.4521 8969TIP3 H188416 10.446 2.136 8.276 1.4644 -1.4023 0.1950 8969TIP3 H288417 10.434 2.281 8.319 2.0075 -2.2534 3.4145 8970TIP3 OH288418 0.312 5.195 7.179 -0.5220 -0.0507 -0.4536 8970TIP3 H188419 0.239 5.133 7.188 -0.7150 0.1386 -0.7214 8970TIP3 H288420 0.362 5.162 7.104 -1.3181 0.8189 -1.3813 8971TIP3 OH288421 9.459 2.326 8.262 0.0748 -0.4025 0.0661 8971TIP3 H188422 9.546 2.299 8.290 0.0105 0.7479 1.4863 8971TIP3 H288423 9.400 2.262 8.302 0.0704 0.5857 1.7343 8972TIP3 OH288424 3.358 0.752 9.427 0.0727 -0.6043 -0.2598 8972TIP3 H188425 3.435 0.723 9.378 0.2266 -0.0659 -0.3466 8972TIP3 H288426 3.293 0.770 9.359 -0.7330 -2.6953 -0.1104 8973TIP3 OH288427 9.776 2.973 0.990 -0.1710 -0.0379 0.1743 8973TIP3 H188428 9.869 2.954 0.981 -0.5559 -1.7427 -0.6505 8973TIP3 H288429 9.744 2.981 0.900 -1.0714 -0.9326 0.3927 8974TIP3 OH288430 0.298 0.345 8.571 0.6049 -0.0466 -0.2493 8974TIP3 H188431 0.289 0.430 8.616 0.1124 -0.3737 0.2799 8974TIP3 H288432 0.208 0.320 8.550 0.8767 0.5368 -2.2781 8975TIP3 OH288433 9.849 6.245 9.173 0.0514 -0.3592 0.8692 8975TIP3 H188434 9.913 6.271 9.239 0.0133 -0.5932 1.0005 8975TIP3 H288435 9.794 6.180 9.217 -0.6753 0.3061 0.9628 8976TIP3 OH288436 2.463 10.464 1.500 -0.2297 0.1834 0.7343 8976TIP3 H188437 2.526 10.462 1.427 0.4478 0.5250 1.3037 8976TIP3 H288438 2.411 10.384 1.488 1.0957 -0.7486 0.9273 8977TIP3 OH288439 4.167 10.810 3.563 0.2138 -0.3117 -0.5102 8977TIP3 H188440 4.144 10.740 3.502 0.7939 0.6980 -1.9510 8977TIP3 H288441 4.137 10.890 3.520 -0.5325 0.3465 1.1533 8978TIP3 OH288442 1.947 7.985 10.043 -0.6417 0.3682 0.3185 8978TIP3 H188443 1.909 7.905 10.080 -0.4015 0.4273 0.6989 8978TIP3 H288444 1.873 8.045 10.036 -0.8180 0.1243 0.0613 8979TIP3 OH288445 0.739 7.656 6.996 -0.3494 0.1764 -0.1681 8979TIP3 H188446 0.654 7.676 7.036 0.9609 1.7746 2.0993 8979TIP3 H288447 0.758 7.566 7.024 -2.1327 -1.0182 -2.4734 8980TIP3 OH288448 9.169 2.783 0.054 -0.2703 0.2310 -0.5626 8980TIP3 H188449 9.129 2.853 0.107 0.0583 1.3981 -1.8086 8980TIP3 H288450 9.160 2.704 0.109 0.1218 1.3838 1.2522 8981TIP3 OH288451 11.034 1.434 9.737 0.3478 -0.4828 -0.2877 8981TIP3 H188452 10.955 1.471 9.777 0.8625 -1.4142 1.7068 8981TIP3 H288453 11.040 1.478 9.652 -0.9513 1.4349 0.5339 8982TIP3 OH288454 8.305 2.983 10.056 0.0957 0.7719 0.7672 8982TIP3 H188455 8.384 3.025 10.021 -1.2494 1.4433 -1.6388 8982TIP3 H288456 8.333 2.893 10.075 1.5233 1.0927 0.3439 8983TIP3 OH288457 7.225 5.528 9.211 -0.2085 0.3451 -0.0464 8983TIP3 H188458 7.189 5.617 9.214 -2.1065 -0.3702 0.3372 8983TIP3 H288459 7.250 5.516 9.119 -0.1693 1.1780 -0.1591 8984TIP3 OH288460 5.262 11.259 8.707 0.1657 -0.6657 0.1901 8984TIP3 H188461 5.283 11.175 8.665 -0.3343 -1.8707 2.2135 8984TIP3 H288462 5.197 11.237 8.773 1.2041 1.0520 1.8765 8985TIP3 OH288463 10.984 7.517 2.298 -0.0087 0.7049 0.2316 8985TIP3 H188464 11.057 7.457 2.314 0.7681 2.0805 2.3548 8985TIP3 H288465 10.951 7.538 2.386 -2.0047 1.2879 -0.6075 8986TIP3 OH288466 1.642 1.089 9.816 0.1384 -0.4293 0.3697 8986TIP3 H188467 1.684 1.153 9.758 0.9069 -0.5932 0.7265 8986TIP3 H288468 1.626 1.013 9.760 0.5073 -0.4360 0.2670 8987TIP3 OH288469 8.136 10.607 3.972 0.8982 -0.6097 0.0285 8987TIP3 H188470 8.161 10.540 3.909 -1.0948 0.4308 -1.9988 8987TIP3 H288471 8.199 10.677 3.960 -0.5407 0.3972 -2.3195 8988TIP3 OH288472 4.438 7.313 9.271 -0.4600 0.1055 -0.2263 8988TIP3 H188473 4.505 7.333 9.206 -0.8685 0.2549 -0.6047 8988TIP3 H288474 4.421 7.396 9.315 0.3687 -0.1515 0.6058 8989TIP3 OH288475 10.380 7.233 2.436 -0.5516 -0.3193 0.1682 8989TIP3 H188476 10.455 7.176 2.416 0.4584 1.0645 -0.1024 8989TIP3 H288477 10.344 7.197 2.516 -1.6969 -3.0423 -1.4251 8990TIP3 OH288478 9.872 1.122 0.409 0.2966 -0.6264 -0.5305 8990TIP3 H188479 9.943 1.147 0.350 -0.6691 0.5137 -1.2524 8990TIP3 H288480 9.881 1.181 0.484 -0.6285 0.4306 -1.2129 8991TIP3 OH288481 1.518 11.893 0.254 -0.3987 0.2114 -0.6229 8991TIP3 H188482 1.468 11.877 0.334 0.7297 0.4244 0.1517 8991TIP3 H288483 1.550 11.806 0.228 1.6155 0.4353 0.8138 8992TIP3 OH288484 1.650 7.199 10.110 0.3315 0.0206 -0.4621 8992TIP3 H188485 1.567 7.172 10.071 0.0432 -0.3081 0.3551 8992TIP3 H288486 1.711 7.128 10.089 0.0740 -0.3466 0.0135 8993TIP3 OH288487 3.803 10.529 7.113 0.3753 0.1085 0.1117 8993TIP3 H188488 3.722 10.553 7.157 0.0300 -2.7716 1.2481 8993TIP3 H288489 3.819 10.601 7.051 -2.4944 1.2150 0.5078 8994TIP3 OH288490 6.975 9.532 7.677 0.1182 0.3178 -0.6255 8994TIP3 H188491 6.921 9.470 7.725 -0.3846 0.6785 -0.7099 8994TIP3 H288492 7.036 9.566 7.743 -1.5353 1.9277 0.1898 8995TIP3 OH288493 4.616 12.073 1.821 0.4752 0.7004 -0.1624 8995TIP3 H188494 4.598 11.996 1.767 -0.4217 1.2465 -0.6651 8995TIP3 H288495 4.654 12.037 1.901 -1.0148 -0.3711 0.1133 8996TIP3 OH288496 9.805 6.582 9.654 -0.0795 -0.0217 -0.3165 8996TIP3 H188497 9.718 6.542 9.647 -0.2811 0.1274 1.0919 8996TIP3 H288498 9.793 6.655 9.714 1.0802 -0.1988 0.1656 8997TIP3 OH288499 8.247 0.383 9.910 0.4181 -0.3501 -0.1741 8997TIP3 H188500 8.219 0.452 9.850 1.9838 -0.3911 -1.0201 8997TIP3 H288501 8.218 0.412 9.996 0.1365 0.8530 -0.6585 8998TIP3 OH288502 4.485 2.707 8.888 -0.0574 -0.0498 0.7048 8998TIP3 H188503 4.564 2.711 8.835 -0.7160 0.3954 -0.2555 8998TIP3 H288504 4.428 2.775 8.853 -1.3996 -1.2235 0.4878 8999TIP3 OH288505 0.673 2.822 10.657 -0.7500 0.4295 -0.1413 8999TIP3 H188506 0.713 2.818 10.744 -1.4684 -3.0124 0.1555 8999TIP3 H288507 0.748 2.821 10.597 -0.2886 -0.3128 0.4295 9000TIP3 OH288508 10.180 1.290 9.360 0.9085 -0.2108 0.0845 9000TIP3 H188509 10.106 1.275 9.300 0.9092 -0.4980 0.1516 9000TIP3 H288510 10.185 1.385 9.369 0.0625 -0.2110 0.6708 9001TIP3 OH288511 5.671 1.622 8.938 0.4844 0.4099 -0.3133 9001TIP3 H188512 5.643 1.552 8.997 2.0936 -0.0110 -0.0006 9001TIP3 H288513 5.726 1.578 8.873 0.8464 1.2544 -0.5957 9002TIP3 OH288514 3.869 6.786 2.651 0.3228 -0.2003 -0.4995 9002TIP3 H188515 3.838 6.759 2.565 -0.4952 2.4606 -1.1202 9002TIP3 H288516 3.794 6.769 2.709 0.8789 -2.0024 -0.2535 9003TIP3 OH288517 1.193 0.348 9.417 0.5859 -0.9862 0.2313 9003TIP3 H188518 1.163 0.405 9.346 2.4710 -0.3028 -0.0581 9003TIP3 H288519 1.287 0.363 9.422 1.0185 -3.4834 0.7188 9004TIP3 OH288520 5.148 12.074 1.071 0.3261 0.2550 0.3645 9004TIP3 H188521 5.067 12.125 1.080 -0.4996 -1.2232 1.7714 9004TIP3 H288522 5.181 12.097 0.984 -1.3679 1.2258 -0.0625 9005TIP3 OH288523 3.745 7.926 1.191 -0.2014 -0.3431 0.1780 9005TIP3 H188524 3.700 8.010 1.184 -1.0264 -0.5561 2.3227 9005TIP3 H288525 3.838 7.949 1.201 -0.2940 0.2569 -0.3026 9006TIP3 OH288526 10.447 10.881 9.994 0.0291 -0.2833 -0.0574 9006TIP3 H188527 10.422 10.971 10.016 1.5404 0.2535 -0.3952 9006TIP3 H288528 10.366 10.840 9.964 -0.5211 1.2088 -0.7050 9007TIP3 OH288529 2.987 1.365 10.109 0.1626 -0.0302 0.6539 9007TIP3 H188530 2.895 1.374 10.132 0.0224 0.2852 -0.0025 9007TIP3 H288531 2.999 1.271 10.097 -0.0738 -0.0758 0.7663 9008TIP3 OH288532 1.745 0.891 0.526 0.1619 0.1488 0.2666 9008TIP3 H188533 1.666 0.859 0.569 -0.2631 1.7277 0.7307 9008TIP3 H288534 1.727 0.882 0.432 -0.0128 -0.7553 0.3816 9009TIP3 OH288535 5.690 7.576 8.248 -0.4261 0.4581 -0.1226 9009TIP3 H188536 5.622 7.524 8.292 -0.0894 -0.8874 -1.1023 9009TIP3 H288537 5.764 7.575 8.308 -0.5146 0.0236 -0.0180 9010TIP3 OH288538 3.751 11.545 3.146 0.2148 0.4903 0.6426 9010TIP3 H188539 3.707 11.571 3.226 -0.2679 -0.1737 0.6003 9010TIP3 H288540 3.686 11.495 3.097 0.6876 0.3798 0.1087 9011TIP3 OH288541 3.982 10.674 1.920 0.0678 -0.3060 -0.2505 9011TIP3 H188542 3.935 10.609 1.868 -0.6385 1.5669 -2.0594 9011TIP3 H288543 3.920 10.746 1.931 1.4207 0.8514 0.1106 9012TIP3 OH288544 9.471 8.618 10.569 0.0333 0.0341 -0.9435 9012TIP3 H188545 9.431 8.587 10.650 -0.7811 -0.4098 -1.4919 9012TIP3 H288546 9.507 8.704 10.590 1.0056 -0.6272 0.2288 9013TIP3 OH288547 3.458 1.397 8.539 -0.3422 -0.0862 0.2588 9013TIP3 H188548 3.366 1.377 8.522 -0.0068 -0.7360 -0.9323 9013TIP3 H288549 3.462 1.493 8.535 -1.1194 0.0110 1.2961 9014TIP3 OH288550 10.449 4.506 1.891 0.0287 -1.2285 0.0921 9014TIP3 H188551 10.536 4.491 1.854 -0.4975 -2.0573 -0.8430 9014TIP3 H288552 10.390 4.452 1.838 -1.3381 0.7139 -0.4967 9015TIP3 OH288553 7.479 6.127 0.098 0.2457 0.3459 -0.2116 9015TIP3 H188554 7.571 6.151 0.084 -0.0076 1.1547 -0.5045 9015TIP3 H288555 7.453 6.085 0.016 0.6403 -0.8416 0.2426 9016TIP3 OH288556 4.905 4.459 2.067 0.0454 0.2033 0.0943 9016TIP3 H188557 4.889 4.521 2.137 -1.4292 -0.4970 0.4247 9016TIP3 H288558 4.862 4.378 2.096 1.3891 -0.7998 -0.5871 9017TIP3 OH288559 10.455 8.712 0.897 0.1052 -0.3281 0.2762 9017TIP3 H188560 10.506 8.633 0.878 -0.3750 -0.3984 -0.7895 9017TIP3 H288561 10.449 8.715 0.993 2.2679 -0.2101 0.4544 9018TIP3 OH288562 6.485 4.181 0.850 -0.3952 -0.6721 0.6357 9018TIP3 H188563 6.497 4.114 0.783 2.0664 1.5782 -1.4284 9018TIP3 H288564 6.570 4.190 0.892 0.4237 3.0425 -1.3057 9019TIP3 OH288565 1.196 2.739 10.257 -0.5362 -0.6681 -0.2597 9019TIP3 H188566 1.131 2.728 10.187 -0.8914 -1.3207 0.1619 9019TIP3 H288567 1.144 2.750 10.336 -0.1342 -0.7199 0.0139 9020TIP3 OH288568 5.512 0.001 2.828 0.2831 -0.1736 0.1576 9020TIP3 H188569 5.607 12.165 2.836 0.3324 1.3937 0.7438 9020TIP3 H288570 5.483 0.045 2.908 -0.8941 -0.2152 -0.2200 9021TIP3 OH288571 1.594 0.284 3.008 0.2964 0.0926 0.3245 9021TIP3 H188572 1.681 0.307 2.974 -0.2378 1.7643 0.0273 9021TIP3 H288573 1.613 0.230 3.085 1.6760 1.7699 1.2287 9022TIP3 OH288574 0.893 6.013 1.517 -0.0682 0.2172 0.2108 9022TIP3 H188575 0.827 6.061 1.568 -0.8594 0.3392 -0.9133 9022TIP3 H288576 0.939 6.081 1.468 -1.3060 -0.1592 -1.5213 9023TIP3 OH288577 11.175 0.323 9.026 0.1140 -0.0983 0.3959 9023TIP3 H188578 11.130 0.243 8.999 0.6667 -1.4604 3.0954 9023TIP3 H288579 11.125 0.354 9.101 -0.8061 2.9015 -1.3026 9024TIP3 OH288580 8.464 6.744 10.653 -0.3230 0.2732 0.7956 9024TIP3 H188581 8.556 6.757 10.672 0.4311 -1.3564 -1.3263 9024TIP3 H288582 8.463 6.678 10.584 -3.0667 0.5793 0.4300 9025TIP3 OH288583 0.659 3.077 0.565 -0.0637 0.1388 0.0118 9025TIP3 H188584 0.623 3.166 0.555 -0.2550 0.0381 -0.2049 9025TIP3 H288585 0.582 3.023 0.586 0.0238 -0.0083 -0.0468 9026TIP3 OH288586 0.131 10.917 10.663 0.6355 0.0860 -0.3322 9026TIP3 H188587 0.093 10.898 10.749 1.1853 0.4273 -0.0068 9026TIP3 H288588 0.132 11.012 10.658 2.0776 0.0999 -0.0424 9027TIP3 OH288589 12.052 10.619 2.061 0.0371 0.2250 -0.7754 9027TIP3 H188590 12.015 10.707 2.072 0.9302 0.5301 -0.1514 9027TIP3 H288591 12.057 10.607 1.966 -0.0142 0.8841 -0.8672 9028TIP3 OH288592 0.200 10.361 2.261 -0.3607 0.1047 -0.3422 9028TIP3 H188593 0.278 10.358 2.316 -0.5252 -1.5494 -0.1639 9028TIP3 H288594 0.233 10.361 2.171 -0.0640 3.5075 -0.3617 9029TIP3 OH288595 10.224 8.865 1.972 -0.7065 -0.3756 0.7734 9029TIP3 H188596 10.159 8.903 1.913 2.1091 0.7232 -1.8816 9029TIP3 H288597 10.302 8.851 1.918 1.7694 -0.3974 3.9617 9030TIP3 OH288598 4.273 5.936 1.465 0.5819 0.0492 -0.2936 9030TIP3 H188599 4.330 5.906 1.395 -0.6420 -0.3056 -1.1729 9030TIP3 H288600 4.204 5.870 1.471 -1.1499 1.6896 -1.0245 9031TIP3 OH288601 3.665 4.136 10.863 0.0292 0.1532 0.6471 9031TIP3 H188602 3.630 4.163 10.948 -0.3864 -0.6053 0.7243 9031TIP3 H288603 3.618 4.190 10.799 0.2976 0.6811 0.8877 9032TIP3 OH288604 11.801 9.664 10.367 -0.0882 0.6976 -0.2864 9032TIP3 H188605 11.811 9.596 10.434 0.7576 0.1394 -0.9542 9032TIP3 H288606 11.847 9.629 10.291 -0.4605 1.6152 -0.9512 9033TIP3 OH288607 7.072 10.329 0.109 0.7480 -0.3338 0.4653 9033TIP3 H188608 7.119 10.324 0.026 -0.6891 -1.0554 -0.3421 9033TIP3 H288609 7.103 10.254 0.159 0.2491 -0.9914 -0.1887 9034TIP3 OH288610 1.624 2.213 1.503 0.1960 0.2072 -0.3671 9034TIP3 H188611 1.611 2.161 1.583 0.7062 1.5591 0.6332 9034TIP3 H288612 1.716 2.241 1.508 0.0575 0.8096 -1.1213 9035TIP3 OH288613 9.899 4.248 9.868 -0.3984 0.0135 -0.5839 9035TIP3 H188614 9.929 4.219 9.782 -0.0545 -0.2241 -0.3867 9035TIP3 H288615 9.823 4.194 9.888 0.8909 -1.5846 0.2763 9036TIP3 OH288616 2.944 8.764 8.555 -0.0510 0.8997 0.1657 9036TIP3 H188617 2.983 8.677 8.565 0.3035 1.0568 0.1598 9036TIP3 H288618 2.852 8.752 8.580 0.2256 0.7367 1.1444 9037TIP3 OH288619 7.864 11.348 9.406 0.5637 0.4456 -0.4532 9037TIP3 H188620 7.929 11.330 9.339 0.6945 1.4429 -0.6118 9037TIP3 H288621 7.827 11.433 9.382 -0.3946 0.1650 -0.0466 9038TIP3 OH288622 4.799 8.662 9.884 -0.4563 0.7821 -0.1356 9038TIP3 H188623 4.797 8.737 9.944 1.0515 -0.7434 1.9460 9038TIP3 H288624 4.775 8.587 9.938 -2.1080 -0.3085 -2.1964 9039TIP3 OH288625 0.689 2.752 3.023 -0.0070 0.7778 0.1023 9039TIP3 H188626 0.673 2.808 3.099 -0.4511 0.0608 0.5379 9039TIP3 H288627 0.620 2.687 3.026 1.7099 -1.1079 0.8153 9040TIP3 OH288628 0.841 1.590 8.947 -0.4364 -0.5721 0.1297 9040TIP3 H188629 0.751 1.562 8.934 -1.7747 2.7041 1.3950 9040TIP3 H288630 0.869 1.546 9.027 -1.7618 0.1467 1.0080 9041TIP3 OH288631 6.468 5.125 1.246 -0.0787 0.2305 -0.6215 9041TIP3 H188632 6.554 5.110 1.287 -0.0202 0.1861 -0.7604 9041TIP3 H288633 6.420 5.044 1.262 -0.2757 0.4433 -0.0987 9042TIP3 OH288634 7.798 3.201 9.482 0.2346 -0.0732 0.0921 9042TIP3 H188635 7.819 3.278 9.535 0.2856 0.7574 -1.1085 9042TIP3 H288636 7.715 3.223 9.440 -0.2369 -1.0723 0.4568 9043TIP3 OH288637 1.686 11.626 2.326 -0.0213 -0.1694 0.5619 9043TIP3 H188638 1.668 11.566 2.254 4.7294 -2.8275 1.1747 9043TIP3 H288639 1.600 11.645 2.363 -2.3290 -1.7338 -3.3695 9044TIP3 OH288640 8.696 6.391 10.890 0.1861 -0.0826 0.1727 9044TIP3 H188641 8.632 6.449 10.931 1.1806 0.7294 0.6178 9044TIP3 H288642 8.647 6.311 10.870 -0.3461 -0.5812 3.0485 9045TIP3 OH288643 9.485 6.137 0.563 0.6235 -0.2525 0.0786 9045TIP3 H188644 9.428 6.093 0.625 -2.2893 -1.8426 -3.3275 9045TIP3 H288645 9.549 6.071 0.537 -0.0124 -0.5651 -0.7144 9046TIP3 OH288646 4.163 10.059 3.341 0.0414 0.2860 0.0550 9046TIP3 H188647 4.180 10.059 3.435 0.7244 -1.0443 -0.0329 9046TIP3 H288648 4.248 10.041 3.302 -0.6323 -1.6377 -0.6646 9047TIP3 OH288649 7.597 2.734 10.670 -0.6527 0.1323 0.2493 9047TIP3 H188650 7.590 2.665 10.737 -0.3670 0.0070 0.1478 9047TIP3 H288651 7.609 2.814 10.720 0.0732 -0.0234 0.3416 9048TIP3 OH288652 11.458 6.740 3.765 -0.0057 0.4428 -0.0511 9048TIP3 H188653 11.372 6.779 3.779 -0.5715 -0.3390 -1.2800 9048TIP3 H288654 11.519 6.814 3.771 -0.4817 0.7179 2.9943 9049TIP3 OH288655 7.040 4.958 2.969 -0.9124 -0.1738 0.2571 9049TIP3 H188656 7.074 4.887 2.914 1.0363 0.2695 0.8207 9049TIP3 H288657 7.081 4.943 3.054 -1.0672 1.2197 0.5925 9050TIP3 OH288658 11.612 6.933 9.762 -0.0772 -0.1447 0.2618 9050TIP3 H188659 11.532 6.985 9.757 -0.7515 -0.8751 2.2562 9050TIP3 H288660 11.683 6.997 9.758 -0.8653 0.9102 2.0206 9051TIP3 OH288661 10.801 0.326 3.660 -0.3193 0.1682 0.1351 9051TIP3 H188662 10.784 0.394 3.595 -1.1390 0.4677 0.6417 9051TIP3 H288663 10.766 0.361 3.741 2.1629 0.5200 1.1467 9052TIP3 OH288664 1.496 9.003 10.378 0.1722 -0.1172 0.3366 9052TIP3 H188665 1.477 9.082 10.327 -0.8327 -0.4649 0.1473 9052TIP3 H288666 1.555 8.952 10.321 -1.0758 -0.5811 -0.5872 9053TIP3 OH288667 4.789 4.724 0.875 0.3291 0.0470 0.2390 9053TIP3 H188668 4.714 4.751 0.928 -1.4603 -3.2377 -0.3506 9053TIP3 H288669 4.816 4.640 0.912 1.3264 -0.6252 -1.8480 9054TIP3 OH288670 10.009 1.369 0.946 0.6571 -0.2975 0.4595 9054TIP3 H188671 9.985 1.308 1.015 3.3907 0.3924 2.1553 9054TIP3 H288672 9.952 1.445 0.961 0.9661 -0.2996 1.7469 9055TIP3 OH288673 8.606 6.147 10.835 0.5898 0.4223 -0.1320 9055TIP3 H188674 8.528 6.163 10.781 0.9147 2.1624 -0.1438 9055TIP3 H288675 8.652 6.076 10.790 -0.3082 0.2810 -0.8658 9056TIP3 OH288676 0.789 11.739 8.395 0.3609 -0.5711 0.6024 9056TIP3 H188677 0.708 11.782 8.368 1.5860 0.0135 -2.6478 9056TIP3 H288678 0.784 11.652 8.356 1.8844 0.0096 -1.0198 9057TIP3 OH288679 7.201 4.249 3.338 0.0483 -0.4513 0.4350 9057TIP3 H188680 7.159 4.165 3.358 -1.2590 -0.0070 -0.3476 9057TIP3 H288681 7.128 4.310 3.328 0.8940 0.4177 -0.6334 9058TIP3 OH288682 11.211 0.937 10.752 -0.1022 0.4282 -0.1818 9058TIP3 H188683 11.181 0.879 10.822 0.6151 -1.2693 -1.2115 9058TIP3 H288684 11.297 0.968 10.781 0.4383 -0.7067 -0.5165 9059TIP3 OH288685 5.155 8.845 9.903 0.2093 -0.7148 0.9414 9059TIP3 H188686 5.144 8.923 9.959 -0.0110 -0.6631 0.8256 9059TIP3 H288687 5.249 8.833 9.897 0.2303 -0.9337 1.6256 9060TIP3 OH288688 6.614 7.871 7.336 1.0394 0.0491 -0.3729 9060TIP3 H188689 6.540 7.840 7.388 1.0342 0.7837 0.0715 9060TIP3 H288690 6.620 7.809 7.263 1.0418 -0.9859 0.4850 9061TIP3 OH288691 6.031 7.384 1.826 0.0459 0.0402 -0.0196 9061TIP3 H188692 6.109 7.347 1.786 -0.0184 1.3114 -1.4089 9061TIP3 H288693 5.969 7.396 1.754 -0.6713 0.9280 0.7043 9062TIP3 OH288694 2.838 0.759 2.356 -0.1140 -0.1602 -0.0375 9062TIP3 H188695 2.794 0.840 2.381 -0.7959 -0.1419 -1.2265 9062TIP3 H288696 2.904 0.787 2.293 -0.7088 -0.5733 -0.8589 9063TIP3 OH288697 10.327 5.075 2.740 -0.0776 0.1006 0.0118 9063TIP3 H188698 10.325 4.983 2.713 -2.2193 0.3513 -0.8129 9063TIP3 H288699 10.355 5.123 2.662 3.3861 0.0762 1.0320 9064TIP3 OH288700 7.091 11.404 1.243 0.2726 0.1798 0.0746 9064TIP3 H188701 7.074 11.357 1.162 2.6150 0.3827 -0.6342 9064TIP3 H288702 7.142 11.343 1.296 -0.8597 0.2074 1.2321 9065TIP3 OH288703 8.404 10.061 0.993 -0.2969 -0.0016 0.0444 9065TIP3 H188704 8.426 10.154 0.984 3.2583 -0.7382 -0.5184 9065TIP3 H288705 8.370 10.036 0.908 0.0822 0.4823 -0.2554 9066TIP3 OH288706 5.190 9.908 8.381 -0.4802 -0.7888 -0.2494 9066TIP3 H188707 5.126 9.839 8.365 1.0875 -2.2326 -0.6646 9066TIP3 H288708 5.214 9.897 8.473 -1.3813 0.2599 0.1230 9067TIP3 OH288709 3.704 0.593 8.595 0.1185 -0.3275 -0.4937 9067TIP3 H188710 3.790 0.555 8.579 0.3057 0.2637 -0.9227 9067TIP3 H288711 3.713 0.684 8.569 -0.8797 -0.4559 -1.3678 9068TIP3 OH288712 6.207 4.576 1.651 -0.2913 0.3970 0.2110 9068TIP3 H188713 6.158 4.528 1.718 0.0964 -1.1402 -0.5587 9068TIP3 H288714 6.291 4.530 1.647 -0.7282 -0.3045 -2.1121 9069TIP3 OH288715 11.026 11.845 10.270 0.8606 -0.0832 -0.1987 9069TIP3 H188716 11.084 11.824 10.197 0.5549 1.2897 -0.8659 9069TIP3 H288717 10.980 11.763 10.288 2.2463 -0.9233 -0.3259 9070TIP3 OH288718 0.939 3.956 8.801 0.0619 -0.1836 -0.0940 9070TIP3 H188719 0.930 4.032 8.745 -2.8616 -0.2485 0.1426 9070TIP3 H288720 1.031 3.955 8.826 0.4981 2.3602 -1.3247 9071TIP3 OH288721 5.856 11.760 3.489 0.4014 -0.0769 0.1139 9071TIP3 H188722 5.834 11.671 3.517 -0.4448 -0.3582 -1.3453 9071TIP3 H288723 5.949 11.756 3.466 0.0795 -0.9099 -1.0996 9072TIP3 OH288724 2.097 1.513 3.893 -0.0259 -0.3576 0.3463 9072TIP3 H188725 2.037 1.517 3.968 0.3215 0.7478 0.5800 9072TIP3 H288726 2.184 1.513 3.932 0.1462 -1.4773 -0.0117 9073TIP3 OH288727 9.613 6.774 0.315 0.1277 0.2433 0.1008 9073TIP3 H188728 9.535 6.719 0.316 0.6532 -0.5257 0.8930 9073TIP3 H288729 9.674 6.729 0.257 0.5108 0.0654 0.6396 9074TIP3 OH288730 0.163 9.301 10.010 -0.0710 0.5474 0.0481 9074TIP3 H188731 0.214 9.366 9.962 -2.7757 0.5409 -3.2261 9074TIP3 H288732 0.210 9.219 9.997 0.6485 1.0138 -0.3273 9075TIP3 OH288733 10.863 10.031 0.631 -0.0215 0.2132 0.1936 9075TIP3 H188734 10.825 10.095 0.691 1.2525 0.3560 0.8634 9075TIP3 H288735 10.876 9.953 0.685 0.5333 0.1319 -0.0612 9076TIP3 OH288736 10.724 3.198 9.099 -0.2785 0.4617 0.3453 9076TIP3 H188737 10.676 3.270 9.058 2.1447 1.2926 -1.2634 9076TIP3 H288738 10.793 3.241 9.150 0.2800 -0.6871 0.5850 9077TIP3 OH288739 2.310 0.850 1.506 0.3468 0.0232 0.1549 9077TIP3 H188740 2.400 0.875 1.482 0.3917 -1.1657 -1.0574 9077TIP3 H288741 2.316 0.757 1.526 -0.7140 -0.1934 -0.4666 9078TIP3 OH288742 1.864 4.358 0.871 0.3371 -0.1062 0.1388 9078TIP3 H188743 1.892 4.319 0.788 -0.5717 -1.5084 0.4456 9078TIP3 H288744 1.899 4.299 0.938 -1.5619 -0.7827 0.5991 9079TIP3 OH288745 9.945 8.777 1.188 0.5359 0.1806 -0.1757 9079TIP3 H188746 9.976 8.853 1.140 0.7674 -0.6943 -1.4528 9079TIP3 H288747 10.011 8.709 1.171 0.9670 -0.0065 1.8872 9080TIP3 OH288748 5.792 3.834 2.959 -0.5134 -0.3591 0.7188 9080TIP3 H188749 5.850 3.761 2.935 -0.9355 -1.0428 1.7377 9080TIP3 H288750 5.704 3.802 2.940 -0.6090 0.6657 -0.7984 9081TIP3 OH288751 10.976 0.834 0.599 -0.0220 -0.4346 -0.2040 9081TIP3 H188752 11.029 0.758 0.624 0.8637 0.4264 0.5945 9081TIP3 H288753 11.040 0.899 0.569 -0.4322 1.1022 1.9742 9082TIP3 OH288754 8.690 10.259 1.626 -0.2598 -0.0327 -0.3658 9082TIP3 H188755 8.618 10.304 1.582 -1.2718 -0.3142 0.9495 9082TIP3 H288756 8.684 10.169 1.595 -2.2064 -0.7124 1.7107 9083TIP3 OH288757 7.290 5.608 1.589 0.2853 0.2111 -0.0119 9083TIP3 H188758 7.226 5.606 1.661 -0.9871 0.6719 -1.0911 9083TIP3 H288759 7.238 5.626 1.511 1.1499 -3.3487 -1.6106 9084TIP3 OH288760 0.455 11.519 0.271 -0.1798 0.0803 0.2579 9084TIP3 H188761 0.513 11.595 0.276 -0.5142 0.2992 0.9377 9084TIP3 H288762 0.510 11.449 0.233 -0.0276 0.7945 -0.9069 9085TIP3 OH288763 9.935 6.840 8.570 0.1687 -0.0890 -0.3469 9085TIP3 H188764 10.026 6.835 8.600 0.0516 2.6517 0.7224 9085TIP3 H288765 9.888 6.778 8.627 1.5202 -3.0895 -2.2108 9086TIP3 OH288766 10.374 8.300 3.630 0.3037 -0.2066 -0.0985 9086TIP3 H188767 10.420 8.224 3.663 0.3009 0.2055 0.8846 9086TIP3 H288768 10.285 8.270 3.614 0.1679 -0.2818 0.7844 9087TIP3 OH288769 11.948 0.896 3.366 0.3393 -0.3494 -0.1517 9087TIP3 H188770 12.009 0.964 3.392 -0.0899 0.8338 -2.0122 9087TIP3 H288771 11.869 0.913 3.417 1.0071 -0.9241 1.1091 9088TIP3 OH288772 3.316 1.538 10.539 -0.1912 0.1567 0.7692 9088TIP3 H188773 3.337 1.556 10.631 -1.4907 1.2910 0.8882 9088TIP3 H288774 3.230 1.579 10.526 0.6624 1.4509 -1.3648 9089TIP3 OH288775 10.108 7.112 2.873 0.3394 -0.0343 -0.3574 9089TIP3 H188776 10.075 7.026 2.846 1.6083 -0.1408 -1.6835 9089TIP3 H288777 10.029 7.165 2.881 -0.4167 -1.1416 -0.1572 9090TIP3 OH288778 6.013 4.308 10.418 -0.3901 -0.3777 -0.8532 9090TIP3 H188779 5.991 4.231 10.471 -0.1612 -1.3789 -2.1731 9090TIP3 H288780 5.928 4.342 10.389 -0.4679 -0.4665 -0.7300 9091TIP3 OH288781 11.497 8.833 7.523 -0.0741 0.2243 0.2501 9091TIP3 H188782 11.553 8.772 7.571 -0.9734 -0.5791 0.3086 9091TIP3 H288783 11.414 8.786 7.512 0.1127 0.3266 -2.1445 9092TIP3 OH288784 9.466 4.743 8.492 -0.0883 0.7582 -0.1728 9092TIP3 H188785 9.423 4.779 8.569 1.0477 -0.0147 0.8636 9092TIP3 H288786 9.559 4.742 8.515 0.2591 0.3662 -1.5033 9093TIP3 OH288787 10.470 4.925 8.258 -0.1548 -0.0124 -0.4033 9093TIP3 H188788 10.555 4.914 8.217 -0.3766 0.0141 -0.8767 9093TIP3 H288789 10.431 4.838 8.259 0.3594 -0.2539 0.9094 9094TIP3 OH288790 7.102 0.764 1.056 0.1656 -0.2160 0.9406 9094TIP3 H188791 7.030 0.702 1.054 1.6033 -2.0241 -2.6101 9094TIP3 H288792 7.060 0.849 1.071 -2.7495 -1.1711 -0.9597 9095TIP3 OH288793 12.084 0.610 10.451 -0.2388 0.0213 -0.1663 9095TIP3 H188794 11.990 0.603 10.436 -0.2710 -1.2458 0.4720 9095TIP3 H288795 12.093 0.615 10.547 0.2926 1.3668 -0.2654 9096TIP3 OH288796 3.528 1.476 9.677 0.6300 -0.6618 -0.3196 9096TIP3 H188797 3.553 1.426 9.754 -0.5701 -0.4063 0.2518 9096TIP3 H288798 3.609 1.518 9.648 1.3786 -1.8521 -0.0326 9097TIP3 OH288799 11.938 2.979 2.518 0.5184 0.3043 0.2173 9097TIP3 H188800 11.915 2.892 2.550 1.0970 0.7654 2.0202 9097TIP3 H288801 11.863 3.033 2.540 0.3894 0.3811 -0.3970 9098TIP3 OH288802 11.866 4.225 1.287 -0.0224 0.5483 0.0225 9098TIP3 H188803 11.929 4.154 1.298 2.4797 2.8093 1.3786 9098TIP3 H288804 11.800 4.209 1.355 0.6628 -0.3002 0.5109 9099TIP3 OH288805 4.000 9.835 10.911 0.3595 0.7546 -0.3412 9099TIP3 H188806 4.090 9.833 10.878 -0.6085 -0.6715 -3.2379 9099TIP3 H288807 3.975 9.927 10.906 1.0848 0.9163 -1.2323 9100TIP3 OH288808 0.092 8.130 9.932 0.4128 -0.6624 0.2507 9100TIP3 H188809 0.169 8.073 9.934 0.8545 -0.0643 0.3458 9100TIP3 H288810 0.024 8.076 9.892 1.2065 -0.7883 -0.9719 9101TIP3 OH288811 4.019 4.238 0.513 -0.2904 -0.4403 0.0953 9101TIP3 H188812 3.939 4.212 0.468 -0.0760 1.8496 -1.7936 9101TIP3 H288813 3.988 4.290 0.587 -0.5678 -2.0648 1.1729 9102TIP3 OH288814 7.544 10.696 1.283 0.3456 -0.8199 -0.1091 9102TIP3 H188815 7.539 10.737 1.369 0.9893 -0.3398 -0.2969 9102TIP3 H288816 7.531 10.603 1.300 2.3393 -0.9904 0.7538 9103TIP3 OH288817 9.997 2.051 0.354 -0.3841 0.4075 0.5234 9103TIP3 H188818 10.020 2.078 0.443 1.2569 0.0056 0.2439 9103TIP3 H288819 10.018 1.957 0.351 1.5350 0.8335 -0.8674 9104TIP3 OH288820 3.222 9.655 8.492 0.8663 0.4350 0.1330 9104TIP3 H188821 3.181 9.727 8.540 -2.0613 1.0345 -2.9524 9104TIP3 H288822 3.189 9.576 8.534 1.3190 0.8531 1.3345 9105TIP3 OH288823 4.405 7.119 10.315 -0.2136 0.6904 0.7155 9105TIP3 H188824 4.343 7.177 10.360 -1.6871 0.9763 -1.5256 9105TIP3 H288825 4.353 7.076 10.247 2.0469 1.1638 -1.4870 9106TIP3 OH288826 3.209 9.283 3.246 -0.9580 0.4230 -0.7666 9106TIP3 H188827 3.176 9.372 3.240 2.2848 2.0751 2.3706 9106TIP3 H288828 3.201 9.261 3.339 1.0504 -1.3568 -0.9518 9107TIP3 OH288829 9.632 1.146 7.110 0.3620 -0.3365 -0.2073 9107TIP3 H188830 9.715 1.167 7.153 0.1187 2.0208 -0.7337 9107TIP3 H288831 9.586 1.230 7.106 -1.3143 -1.2606 -1.4721 9108TIP3 OH288832 5.788 10.689 10.795 -0.3602 0.0128 0.2192 9108TIP3 H188833 5.752 10.654 10.714 -2.4892 -0.2946 1.2148 9108TIP3 H288834 5.798 10.613 10.852 -0.9285 0.4627 0.9448 9109TIP3 OH288835 4.366 11.677 3.321 0.1903 0.4040 0.4999 9109TIP3 H188836 4.298 11.738 3.293 0.6849 0.5787 -0.3507 9109TIP3 H288837 4.342 11.593 3.280 0.0099 0.2443 0.9239 9110TIP3 OH288838 6.942 0.087 2.942 0.2110 -0.3450 -0.0556 9110TIP3 H188839 6.853 0.122 2.934 -0.2651 -0.8042 2.4029 9110TIP3 H288840 6.987 0.150 2.998 0.9087 -1.0107 0.1415 9111TIP3 OH288841 10.853 12.041 10.246 0.6889 -0.2261 -0.0578 9111TIP3 H188842 10.902 11.959 10.252 0.9467 -0.0130 1.0243 9111TIP3 H288843 10.761 12.014 10.242 0.7594 -0.5709 0.4872 9112TIP3 OH288844 5.483 3.133 10.399 0.5490 0.5226 0.5265 9112TIP3 H188845 5.424 3.059 10.384 1.5018 -0.3693 0.9991 9112TIP3 H288846 5.449 3.175 10.478 -0.8114 1.4642 -0.5112 9113TIP3 OH288847 10.402 10.918 0.780 -0.3576 -0.2612 0.3204 9113TIP3 H188848 10.483 10.941 0.827 -1.6866 1.7470 1.7815 9113TIP3 H288849 10.343 10.886 0.848 -0.3524 -3.2778 -0.9494 9114TIP3 OH288850 2.804 10.150 7.459 -0.3425 0.0533 0.4763 9114TIP3 H188851 2.848 10.079 7.507 -0.5640 -0.3507 0.0864 9114TIP3 H288852 2.871 10.218 7.453 0.0996 -0.3900 0.2586 9115TIP3 OH288853 1.898 3.230 8.512 0.4818 -0.7759 0.1562 9115TIP3 H188854 1.821 3.288 8.514 1.2143 0.2603 -0.5274 9115TIP3 H288855 1.864 3.144 8.535 -0.4745 0.1060 2.4439 9116TIP3 OH288856 6.518 3.969 10.222 0.0883 -0.2351 0.5180 9116TIP3 H188857 6.501 4.042 10.163 0.5450 -0.7708 -0.3002 9116TIP3 H288858 6.580 4.004 10.286 1.5208 -0.2958 -0.7649 9117TIP3 OH288859 10.577 2.550 2.246 -0.0305 -0.4461 -0.3463 9117TIP3 H188860 10.659 2.592 2.218 0.2238 -0.9698 -0.4178 9117TIP3 H288861 10.604 2.461 2.271 -0.2631 -0.0256 1.5278 9118TIP3 OH288862 8.607 8.186 10.103 -1.0377 0.0263 -0.2308 9118TIP3 H188863 8.695 8.152 10.120 -0.8979 0.8218 0.7452 9118TIP3 H288864 8.612 8.221 10.015 -0.2673 0.3602 -0.0690 9119TIP3 OH288865 4.493 10.801 9.574 0.6681 0.5479 -0.2157 9119TIP3 H188866 4.459 10.864 9.511 -1.0440 -0.4880 -0.3834 9119TIP3 H288867 4.466 10.836 9.659 -3.3978 -1.4996 -0.4126 9120TIP3 OH288868 1.897 9.080 10.218 -0.9355 -0.4071 0.3808 9120TIP3 H188869 1.905 9.040 10.304 1.8751 -0.6116 0.1021 9120TIP3 H288870 1.987 9.097 10.190 -1.8209 1.3626 -1.7400 9121TIP3 OH288871 3.123 8.795 1.414 -1.0189 0.5819 0.1962 9121TIP3 H188872 3.211 8.763 1.394 -1.0825 -0.8688 1.9404 9121TIP3 H288873 3.135 8.886 1.441 -0.0439 0.4154 0.3441 9122TIP3 OH288874 2.540 8.282 10.542 0.2155 -0.0398 0.0416 9122TIP3 H188875 2.500 8.344 10.480 1.3786 1.6485 0.9050 9122TIP3 H288876 2.522 8.320 10.628 -0.7001 -1.9533 0.7460 9123TIP3 OH288877 11.421 0.987 10.428 -0.4341 0.3792 0.2124 9123TIP3 H188878 11.503 0.947 10.454 -0.2798 1.0061 0.7414 9123TIP3 H288879 11.354 0.924 10.453 -0.1934 0.4259 1.0048 9124TIP3 OH288880 6.679 2.977 10.444 -0.2259 0.6547 -0.0811 9124TIP3 H188881 6.593 3.016 10.429 -0.5485 0.1405 0.3847 9124TIP3 H288882 6.706 2.946 10.358 -0.6351 0.5731 -0.1836 9125TIP3 OH288883 8.722 5.525 7.919 -0.0341 0.1791 0.2131 9125TIP3 H188884 8.672 5.557 7.843 0.3071 0.2493 0.0168 9125TIP3 H288885 8.664 5.540 7.994 0.6777 2.6793 0.3437 9126TIP3 OH288886 3.794 4.785 1.705 -0.2221 0.2724 -0.5644 9126TIP3 H188887 3.742 4.806 1.782 2.6778 1.3347 1.2903 9126TIP3 H288888 3.801 4.867 1.657 0.5522 0.4171 -0.2262 9127TIP3 OH288889 11.825 9.910 10.423 -0.2588 -0.2908 0.1944 9127TIP3 H188890 11.906 9.948 10.459 0.1153 0.4262 -1.2974 9127TIP3 H288891 11.842 9.816 10.421 0.2353 -0.2174 0.6432 9128TIP3 OH288892 9.504 0.855 0.853 -0.5742 -0.5640 0.1507 9128TIP3 H188893 9.428 0.825 0.904 -1.2633 2.2168 0.9282 9128TIP3 H288894 9.476 0.939 0.817 1.7098 -0.0911 -0.6440 9129TIP3 OH288895 7.630 10.389 0.233 -0.0245 0.3449 -0.0580 9129TIP3 H188896 7.645 10.342 0.150 -2.2532 -0.7948 0.1069 9129TIP3 H288897 7.671 10.474 0.220 2.0276 -0.7496 -1.3100 9130TIP3 OH288898 5.242 0.650 10.998 -0.3364 0.1123 -0.2272 9130TIP3 H188899 5.231 0.744 11.009 0.5873 0.0355 1.8397 9130TIP3 H288900 5.333 0.639 10.969 0.0296 -0.2025 1.0007 9131TIP3 OH288901 0.922 8.456 9.190 0.2374 -0.0847 -0.3962 9131TIP3 H188902 1.006 8.426 9.225 -0.4238 -1.1027 0.3966 9131TIP3 H288903 0.869 8.476 9.268 0.0455 1.4289 -0.9022 9132TIP3 OH288904 4.456 5.564 8.333 0.0864 0.2517 -0.4754 9132TIP3 H188905 4.508 5.484 8.319 1.2411 0.8946 -0.0142 9132TIP3 H288906 4.482 5.594 8.420 -0.3132 1.1464 -0.6527 9133TIP3 OH288907 4.284 5.670 5.959 -0.1149 -0.0071 0.5249 9133TIP3 H188908 4.251 5.701 6.043 -1.0103 -0.0134 0.1865 9133TIP3 H288909 4.372 5.707 5.952 0.1103 -0.3230 1.6267 9134TIP3 OH288910 9.841 9.951 3.010 -0.2909 0.5125 -0.6307 9134TIP3 H188911 9.754 9.914 2.994 -0.1433 0.6721 -1.8472 9134TIP3 H288912 9.845 9.960 3.106 -1.6144 0.5135 -0.5500 9135TIP3 OH288913 5.778 3.667 0.853 0.3690 0.6344 -0.7537 9135TIP3 H188914 5.702 3.724 0.843 1.7453 2.9185 1.0253 9135TIP3 H288915 5.805 3.677 0.944 1.4684 -1.9449 -0.6913 9136TIP3 OH288916 4.356 8.039 0.899 0.4832 -0.3192 -0.0104 9136TIP3 H188917 4.450 8.053 0.890 0.3427 0.6856 -0.0253 9136TIP3 H288918 4.348 7.958 0.951 1.3408 -0.6766 -0.4229 9137TIP3 OH288919 7.900 4.442 8.250 0.0099 0.7416 0.4400 9137TIP3 H188920 7.880 4.358 8.290 0.0132 0.8305 0.6307 9137TIP3 H288921 7.858 4.439 8.164 0.7384 0.2078 0.0889 9138TIP3 OH288922 5.461 11.268 2.268 -0.3871 -0.1484 0.4246 9138TIP3 H188923 5.367 11.256 2.286 -0.5460 0.7358 0.2341 9138TIP3 H288924 5.472 11.236 2.178 -0.3296 -1.0745 0.7573 9139TIP3 OH288925 7.817 9.682 8.655 0.7422 0.4023 0.3874 9139TIP3 H188926 7.753 9.688 8.727 0.8443 1.3672 0.4009 9139TIP3 H288927 7.889 9.738 8.682 0.8166 0.7114 -0.4339 9140TIP3 OH288928 4.813 4.947 10.530 -0.1166 -0.4565 0.1078 9140TIP3 H188929 4.757 4.926 10.456 0.3202 -1.6644 0.0855 9140TIP3 H288930 4.784 4.888 10.599 0.5136 -0.4583 0.3808 9141TIP3 OH288931 10.872 5.136 8.566 -0.3154 -0.8693 0.0758 9141TIP3 H188932 10.941 5.130 8.501 -0.2836 0.4947 -0.0392 9141TIP3 H288933 10.802 5.082 8.532 -0.3939 0.0102 -1.2277 9142TIP3 OH288934 4.231 2.230 1.677 0.1704 0.2552 -0.6171 9142TIP3 H188935 4.146 2.257 1.642 -0.3093 -1.3822 -0.7558 9142TIP3 H288936 4.211 2.186 1.760 0.9479 0.4177 -0.3306 9143TIP3 OH288937 5.817 9.136 9.762 -0.5070 -0.2786 -0.4064 9143TIP3 H188938 5.825 9.100 9.674 0.9268 -2.5592 0.5506 9143TIP3 H288939 5.781 9.063 9.814 -0.8804 0.8502 0.9798 9144TIP3 OH288940 1.177 3.076 9.372 0.1896 -0.6507 1.0516 9144TIP3 H188941 1.143 3.067 9.283 -1.0445 0.3727 1.3946 9144TIP3 H288942 1.195 2.987 9.400 1.2005 -0.9506 -0.4355 9145TIP3 OH288943 5.771 4.961 2.713 -0.6059 0.0259 0.0523 9145TIP3 H188944 5.819 5.025 2.660 -1.2166 0.8884 0.5202 9145TIP3 H288945 5.753 4.889 2.652 -1.2634 0.9796 -0.9153 9146TIP3 OH288946 10.337 7.083 7.700 -0.1709 -0.1274 0.9398 9146TIP3 H188947 10.429 7.070 7.724 -0.3503 0.2382 1.8470 9146TIP3 H288948 10.320 7.015 7.634 0.0320 -1.9428 2.6653 9147TIP3 OH288949 4.047 4.701 0.658 0.0646 0.1056 0.4491 9147TIP3 H188950 4.050 4.763 0.585 -0.0825 -1.1897 -0.7001 9147TIP3 H288951 4.020 4.753 0.733 -1.6960 1.1283 -0.8250 9148TIP3 OH288952 3.765 0.003 10.225 -0.6907 0.2633 0.4658 9148TIP3 H188953 3.859 0.016 10.209 -1.1800 1.3090 -2.1260 9148TIP3 H288954 3.754 12.076 10.230 0.3279 0.0429 -0.8250 9149TIP3 OH288955 6.121 5.764 3.169 0.5221 0.0120 0.5306 9149TIP3 H188956 6.060 5.781 3.241 0.7430 2.9359 0.1675 9149TIP3 H288957 6.074 5.795 3.091 1.8884 0.9662 0.0580 9150TIP3 OH288958 11.085 6.978 8.061 0.1896 -0.2095 0.1193 9150TIP3 H188959 11.126 7.000 8.145 1.8949 -1.3650 -0.3447 9150TIP3 H288960 10.995 7.010 8.069 0.4352 0.1396 2.1943 9151TIP3 OH288961 3.206 10.201 3.550 0.2772 0.4350 0.0968 9151TIP3 H188962 3.286 10.234 3.508 0.7252 -0.7324 -0.0114 9151TIP3 H288963 3.200 10.110 3.521 -2.5936 1.1936 -2.1309 9152TIP3 OH288964 6.217 5.065 8.334 -0.0754 -0.0621 -0.0485 9152TIP3 H188965 6.269 5.048 8.413 0.1179 -0.1665 -0.1991 9152TIP3 H288966 6.159 4.989 8.327 -2.6453 1.5230 2.0005 9153TIP3 OH288967 3.203 2.941 2.306 0.6050 0.7654 -0.0483 9153TIP3 H188968 3.176 3.026 2.271 0.8179 1.1013 0.5923 9153TIP3 H288969 3.125 2.886 2.298 1.1790 0.2275 -2.8781 9154TIP3 OH288970 4.853 0.115 8.535 -0.2704 0.7845 0.1722 9154TIP3 H188971 4.917 0.169 8.581 1.8127 -1.0305 -0.4008 9154TIP3 H288972 4.877 0.124 8.443 -2.8910 2.4989 -0.4467 9155TIP3 OH288973 8.975 9.997 0.230 -0.2546 0.0565 -0.4535 9155TIP3 H188974 8.937 9.981 0.144 -0.3095 -1.5411 -0.1568 9155TIP3 H288975 9.020 10.081 0.221 -0.8627 0.2582 -1.8218 9156TIP3 OH288976 11.100 7.366 2.675 0.5002 -0.1789 0.9552 9156TIP3 H188977 11.152 7.442 2.650 -0.2545 0.5970 1.6637 9156TIP3 H288978 11.146 7.291 2.636 0.4775 0.7519 -0.9602 9157TIP3 OH288979 9.026 4.576 8.130 0.0359 0.0694 -0.0354 9157TIP3 H188980 9.044 4.496 8.081 1.5076 0.5835 -0.4069 9157TIP3 H288981 9.096 4.636 8.103 -1.3662 1.6806 -0.1853 9158TIP3 OH288982 2.652 8.987 10.032 0.1971 -0.3172 0.7475 9158TIP3 H188983 2.737 8.989 10.075 -0.9141 -0.6057 3.1015 9158TIP3 H288984 2.622 8.896 10.042 -0.3778 -0.2378 -0.1085 9159TIP3 OH288985 8.839 8.757 0.107 0.0498 0.9233 -0.3196 9159TIP3 H188986 8.850 8.839 0.155 1.0583 -1.0864 3.1970 9159TIP3 H288987 8.919 8.708 0.124 -0.9198 -1.1790 -1.4975 9160TIP3 OH288988 2.083 11.584 9.297 0.6386 -0.2506 0.2356 9160TIP3 H188989 2.096 11.498 9.256 -1.5129 -0.2494 -0.5816 9160TIP3 H288990 2.085 11.646 9.224 1.1850 0.3027 0.7061 9161TIP3 OH288991 5.027 3.983 2.640 -0.0735 -0.4980 0.4926 9161TIP3 H188992 4.945 3.966 2.686 -0.9935 -0.8542 -1.1870 9161TIP3 H288993 5.020 4.074 2.612 -0.2865 -0.7798 -0.3880 9162TIP3 OH288994 0.696 3.507 7.597 -0.1639 0.4843 -0.3880 9162TIP3 H188995 0.770 3.503 7.657 -1.5892 0.1041 1.4352 9162TIP3 H288996 0.678 3.600 7.587 -0.2058 0.5368 0.1536 9163TIP3 OH288997 9.756 2.799 9.235 0.1404 -0.0165 0.3828 9163TIP3 H188998 9.803 2.876 9.202 -0.9463 0.8751 0.8493 9163TIP3 H288999 9.786 2.790 9.326 -1.4572 1.3394 1.1086 9164TIP3 OH289000 7.192 5.809 9.244 0.3389 0.1271 0.7771 9164TIP3 H189001 7.181 5.832 9.151 -0.3485 -0.0044 0.8187 9164TIP3 H289002 7.117 5.851 9.287 0.6742 0.2150 1.2806 9165TIP3 OH289003 6.663 3.552 3.493 0.8036 -0.1713 0.5043 9165TIP3 H189004 6.686 3.479 3.550 2.0084 -0.3923 -0.2338 9165TIP3 H289005 6.586 3.520 3.444 2.2490 -1.6345 -0.9660 9166TIP3 OH289006 4.392 3.930 8.956 0.6190 0.2760 0.0116 9166TIP3 H189007 4.488 3.931 8.957 0.6587 -0.6214 -0.6726 9166TIP3 H289008 4.366 3.966 9.040 1.5817 -0.2981 0.5713 9167TIP3 OH289009 6.352 6.880 2.680 0.3148 0.8472 -0.0376 9167TIP3 H189010 6.275 6.924 2.715 1.6336 2.0603 1.5348 9167TIP3 H289011 6.405 6.950 2.641 0.6893 0.0612 -0.9937 9168TIP3 OH289012 10.678 0.775 9.583 0.1271 0.2427 -0.1376 9168TIP3 H189013 10.611 0.713 9.555 -1.4523 1.1232 1.3856 9168TIP3 H289014 10.682 0.763 9.678 4.4516 -1.9172 -0.3770 9169TIP3 OH289015 9.312 2.082 3.399 -0.3614 0.7198 0.2944 9169TIP3 H189016 9.321 1.997 3.442 1.5537 0.4033 -0.6353 9169TIP3 H289017 9.396 2.097 3.357 -0.6904 3.0576 0.3377 9170TIP3 OH289018 12.021 11.263 0.989 0.1275 -0.5313 -0.6760 9170TIP3 H189019 12.056 11.352 0.978 0.0407 -0.7145 -2.7870 9170TIP3 H289020 11.953 11.255 0.923 -2.0048 -1.2119 1.4273 9171TIP3 OH289021 8.504 5.637 0.377 -0.1622 0.3710 0.1059 9171TIP3 H189022 8.598 5.618 0.377 -0.0977 0.4800 -1.7869 9171TIP3 H289023 8.463 5.554 0.350 -0.4468 0.7762 -0.7686 9172TIP3 OH289024 0.310 3.652 2.271 0.0485 -0.9315 -0.2454 9172TIP3 H189025 0.267 3.567 2.278 -0.5384 -0.5304 2.3276 9172TIP3 H289026 0.241 3.712 2.242 0.6335 -1.3713 -2.7658 9173TIP3 OH289027 2.811 0.492 3.381 -0.7307 -0.5850 0.1820 9173TIP3 H189028 2.755 0.488 3.304 0.0738 -0.1965 -0.4323 9173TIP3 H289029 2.899 0.473 3.348 -0.4562 -0.9711 1.0949 9174TIP3 OH289030 1.865 4.045 8.031 0.1089 0.6832 0.6224 9174TIP3 H189031 1.908 3.961 8.044 -1.1979 0.1360 1.5917 9174TIP3 H289032 1.864 4.057 7.936 -1.6297 -1.4802 0.2942 9175TIP3 OH289033 8.782 6.490 10.613 0.3489 -0.6377 -0.1103 9175TIP3 H189034 8.868 6.470 10.650 0.2780 -1.5665 -0.4259 9175TIP3 H289035 8.727 6.506 10.690 0.5785 -0.9933 0.1367 9176TIP3 OH289036 10.773 8.827 2.370 0.4321 -0.4191 -0.5247 9176TIP3 H189037 10.749 8.739 2.343 2.4768 -1.2478 0.1371 9176TIP3 H289038 10.697 8.860 2.417 -0.5200 -1.6610 -1.1507 9177TIP3 OH289039 0.448 2.560 11.014 0.2720 -0.1907 -0.3564 9177TIP3 H189040 0.447 2.494 0.015 -1.1842 -0.4273 -0.5762 9177TIP3 H289041 0.372 2.539 10.959 0.2251 1.2102 -0.8703 9178TIP3 OH289042 3.614 2.023 8.850 -0.0787 -0.0774 0.0033 9178TIP3 H189043 3.663 2.025 8.932 -0.2437 2.3415 0.1145 9178TIP3 H289044 3.554 1.949 8.860 1.9642 -1.7282 0.7674 9179TIP3 OH289045 3.238 2.265 2.931 0.3704 -0.2070 0.3787 9179TIP3 H189046 3.295 2.329 2.888 0.3154 0.9504 1.9683 9179TIP3 H289047 3.188 2.227 2.859 -0.5457 2.4807 -0.5388 9180TIP3 OH289048 5.681 10.889 9.126 -0.4629 -0.0476 -0.4771 9180TIP3 H189049 5.671 10.902 9.032 2.2954 2.8734 -0.5664 9180TIP3 H289050 5.750 10.823 9.134 0.2992 0.7113 -0.5997 9181TIP3 OH289051 10.061 5.291 9.286 0.8460 -0.0750 0.1899 9181TIP3 H189052 10.084 5.379 9.313 0.5051 -0.3864 1.5520 9181TIP3 H289053 10.142 5.240 9.295 1.4498 0.3640 -2.0176 9182TIP3 OH289054 6.357 6.268 1.521 0.1587 0.0297 0.4763 9182TIP3 H189055 6.294 6.327 1.562 -1.1449 0.1788 -1.6209 9182TIP3 H289056 6.410 6.325 1.465 -0.4433 -0.6480 -0.7911 9183TIP3 OH289057 0.692 2.124 2.126 0.3180 -0.3462 0.1128 9183TIP3 H189058 0.650 2.202 2.162 -0.3480 -0.6060 -0.0813 9183TIP3 H289059 0.660 2.119 2.036 -0.0306 -1.1060 0.2663 9184TIP3 OH289060 8.614 2.888 9.901 0.4562 -0.2779 -0.1499 9184TIP3 H189061 8.652 2.820 9.845 -0.0084 0.6796 -1.7063 9184TIP3 H289062 8.576 2.951 9.839 1.0301 1.5055 1.2293 9185TIP3 OH289063 4.522 9.792 7.719 0.2900 -0.3519 0.6476 9185TIP3 H189064 4.583 9.758 7.653 0.1880 1.0905 -0.2246 9185TIP3 H289065 4.436 9.783 7.679 0.3460 1.9185 -0.1072 9186TIP3 OH289066 1.292 2.574 10.562 -0.1686 -0.8159 -0.1518 9186TIP3 H189067 1.205 2.616 10.561 0.6404 1.1496 2.2389 9186TIP3 H289068 1.282 2.500 10.622 0.3490 1.0636 2.4436 9187TIP3 OH289069 9.871 6.674 7.905 0.4374 -0.1272 -0.0768 9187TIP3 H189070 9.902 6.726 7.831 -1.1758 -1.2565 -1.6322 9187TIP3 H289071 9.839 6.738 7.968 0.0579 0.8508 -1.2199 9188TIP3 OH289072 3.044 11.409 9.208 -0.7061 -0.2568 -0.9472 9188TIP3 H189073 3.077 11.346 9.273 1.7541 3.3044 1.6801 9188TIP3 H289074 2.977 11.459 9.255 -0.9448 0.5923 -2.1537 9189TIP3 OH289075 5.055 3.808 9.408 0.0973 0.2085 0.4462 9189TIP3 H189076 5.026 3.717 9.415 -0.0591 0.1073 -1.1867 9189TIP3 H289077 4.988 3.858 9.456 -1.2365 -0.3059 -0.8003 9190TIP3 OH289078 6.935 6.635 2.304 0.1054 0.0751 -0.0843 9190TIP3 H189079 6.933 6.659 2.397 -0.3504 1.6145 -0.4567 9190TIP3 H289080 7.028 6.617 2.287 0.6643 2.3438 0.1142 9191TIP3 OH289081 10.909 10.744 3.593 0.1592 0.3960 -0.1201 9191TIP3 H189082 10.989 10.797 3.588 0.3677 0.0478 -0.4780 9191TIP3 H289083 10.853 10.792 3.654 -0.0872 1.6122 -1.2667 9192TIP3 OH289084 2.483 10.102 10.933 0.1946 0.2359 -0.0306 9192TIP3 H189085 2.514 10.014 10.912 0.3779 0.6486 -1.6298 9192TIP3 H289086 2.414 10.118 10.868 1.5123 2.0101 -1.0672 9193TIP3 OH289087 3.609 5.581 9.640 -0.1997 0.1179 0.1930 9193TIP3 H189088 3.649 5.502 9.604 0.1494 0.4100 -0.0726 9193TIP3 H289089 3.664 5.604 9.715 1.3381 1.6051 -1.2965 9194TIP3 OH289090 9.417 6.547 10.255 -0.1103 -0.4431 0.5533 9194TIP3 H189091 9.424 6.453 10.237 -1.1214 -0.3491 -0.4308 9194TIP3 H289092 9.333 6.573 10.216 -0.2575 0.7005 1.5581 9195TIP3 OH289093 3.423 7.219 3.077 -0.1399 0.3145 0.3769 9195TIP3 H189094 3.408 7.160 3.003 1.5839 -1.4919 1.3518 9195TIP3 H289095 3.456 7.299 3.038 1.6635 -0.9408 -0.8203 9196TIP3 OH289096 8.892 2.370 0.526 -0.4640 0.6577 -0.4098 9196TIP3 H189097 8.934 2.445 0.485 0.0143 0.2332 -0.6989 9196TIP3 H289098 8.806 2.403 0.553 -0.0547 1.4570 -0.0516 9197TIP3 OH289099 0.126 4.618 1.292 -0.6328 0.2641 -0.2508 9197TIP3 H189100 0.123 4.534 1.246 0.1083 -1.1830 2.1563 9197TIP3 H289101 0.211 4.654 1.270 -0.0446 -0.6915 0.3422 9198TIP3 OH289102 1.855 6.738 9.280 -0.2968 0.8245 -0.0711 9198TIP3 H189103 1.805 6.659 9.256 1.5578 -0.0504 -1.2026 9198TIP3 H289104 1.866 6.730 9.375 -0.1613 -0.2853 -0.1630 9199TIP3 OH289105 10.977 0.325 9.492 0.0435 0.6245 -0.1791 9199TIP3 H189106 11.053 0.371 9.455 1.2993 -1.1957 -0.0105 9199TIP3 H289107 10.921 0.306 9.416 -1.1395 3.4030 -0.1080 9200TIP3 OH289108 0.330 5.949 0.722 0.0901 0.1124 -0.0034 9200TIP3 H189109 0.249 5.994 0.747 -0.3847 -0.4782 -0.4406 9200TIP3 H289110 0.378 6.014 0.670 -0.2731 0.3498 -0.0479 9201TIP3 OH289111 0.587 0.935 3.111 -0.6692 -0.1427 0.3058 9201TIP3 H189112 0.546 0.849 3.115 0.1417 -0.6797 -1.6064 9201TIP3 H289113 0.668 0.925 3.162 0.8343 -1.4460 -2.1314 9202TIP3 OH289114 4.635 5.094 2.208 -1.0327 0.2160 -0.4347 9202TIP3 H189115 4.641 5.025 2.143 0.7636 -1.0067 0.9268 9202TIP3 H289116 4.725 5.109 2.236 -1.3149 3.3044 -0.8071 9203TIP3 OH289117 9.832 3.795 2.220 -0.6717 -0.1014 -0.3643 9203TIP3 H189118 9.902 3.811 2.157 0.2499 0.5281 0.7731 9203TIP3 H289119 9.811 3.882 2.255 -2.2155 -0.2455 -0.8586 9204TIP3 OH289120 0.667 4.724 0.361 0.3475 0.7668 0.0710 9204TIP3 H189121 0.578 4.760 0.358 0.4959 1.2396 -3.4994 9204TIP3 H289122 0.713 4.770 0.290 2.2497 -2.3136 -0.8556 9205TIP3 OH289123 2.857 2.422 0.270 0.2199 -0.6963 0.7442 9205TIP3 H189124 2.908 2.380 0.339 -0.7362 -2.3883 0.4938 9205TIP3 H289125 2.835 2.351 0.210 -1.5735 0.1365 0.3363 9206TIP3 OH289126 7.782 11.630 7.834 0.3771 0.0414 -0.0018 9206TIP3 H189127 7.840 11.663 7.766 0.9397 0.0526 0.4713 9206TIP3 H289128 7.697 11.617 7.791 0.2278 1.7863 -0.2854 9207TIP3 OH289129 3.958 2.687 10.163 -0.0516 0.4552 -0.0094 9207TIP3 H189130 3.905 2.609 10.179 -1.6503 1.2912 -0.9903 9207TIP3 H289131 3.992 2.711 10.249 0.2344 -1.1436 0.3517 9208TIP3 OH289132 3.291 7.412 1.323 0.1079 0.0893 -0.3584 9208TIP3 H189133 3.257 7.369 1.402 -0.5636 1.3417 0.0740 9208TIP3 H289134 3.377 7.444 1.348 -1.2588 3.1269 0.9531 9209TIP3 OH289135 11.099 5.535 3.745 0.4556 0.0145 0.7043 9209TIP3 H189136 11.178 5.586 3.764 0.7927 -1.1359 2.6653 9209TIP3 H289137 11.038 5.556 3.816 -0.5431 -0.0593 -0.0990 9210TIP3 OH289138 6.951 4.595 9.753 0.3208 0.3134 -0.2831 9210TIP3 H189139 6.890 4.669 9.747 -2.0757 -1.0324 3.6162 9210TIP3 H289140 6.913 4.528 9.696 0.8852 1.0322 -1.5445 9211TIP3 OH289141 3.129 6.863 8.996 0.0746 -0.3967 0.1274 9211TIP3 H189142 3.112 6.947 8.953 -0.3532 0.1822 1.3639 9211TIP3 H289143 3.060 6.855 9.061 0.7300 -1.2067 0.7528 9212TIP3 OH289144 3.444 1.768 9.963 -0.1571 -0.0413 -0.1449 9212TIP3 H189145 3.454 1.737 9.874 -1.9536 -0.2686 -0.2858 9212TIP3 H289146 3.353 1.749 9.986 -0.2706 1.7257 1.0608 9213TIP3 OH289147 6.566 5.042 9.186 -0.8217 0.6156 0.0756 9213TIP3 H189148 6.591 5.106 9.253 0.3616 0.2413 0.0084 9213TIP3 H289149 6.629 4.971 9.196 -1.0036 0.2852 -1.0429 9214TIP3 OH289150 2.469 11.386 8.947 0.4694 -0.0846 -0.0088 9214TIP3 H189151 2.479 11.448 9.019 0.8959 1.4605 -1.3531 9214TIP3 H289152 2.388 11.413 8.902 0.4585 -0.7366 -0.4014 9215TIP3 OH289153 8.195 5.664 8.082 -0.4288 -0.0868 -0.3489 9215TIP3 H189154 8.239 5.694 8.002 2.0503 0.3351 1.0578 9215TIP3 H289155 8.164 5.745 8.124 -0.7840 -0.2125 -0.3680 9216TIP3 OH289156 7.690 11.366 0.052 -0.3797 -0.1179 -0.6079 9216TIP3 H189157 7.659 11.420 0.125 -1.0162 -1.2730 0.0188 9216TIP3 H289158 7.641 11.396 11.044 -0.1931 0.6659 -0.4230 9217TIP3 OH289159 8.911 8.208 8.270 0.1645 0.1372 -0.2197 9217TIP3 H189160 8.828 8.233 8.310 0.2165 0.9215 -0.5811 9217TIP3 H289161 8.893 8.125 8.227 0.3003 -1.1121 2.0254 9218TIP3 OH289162 0.347 4.363 1.094 0.2866 0.0323 0.0801 9218TIP3 H189163 0.342 4.312 1.013 -0.9334 -0.5459 0.5075 9218TIP3 H289164 0.382 4.448 1.066 0.0096 -0.2046 -1.0286 9219TIP3 OH289165 10.176 10.300 1.748 0.0056 0.5036 -0.5987 9219TIP3 H189166 10.146 10.226 1.802 -0.8729 0.2752 -1.3746 9219TIP3 H289167 10.208 10.260 1.668 -1.8462 1.0017 -1.6565 9220TIP3 OH289168 6.119 5.643 1.853 -0.0183 -0.1793 0.0051 9220TIP3 H189169 6.061 5.716 1.833 0.3587 -0.4956 -2.4884 9220TIP3 H289170 6.203 5.684 1.873 0.3056 0.1112 -1.8009 9221TIP3 OH289171 8.893 6.656 1.018 0.1581 -0.2627 0.2946 9221TIP3 H189172 8.949 6.607 0.958 0.0513 -2.0112 1.5259 9221TIP3 H289173 8.939 6.738 1.033 0.4374 -0.0065 -1.7331 9222TIP3 OH289174 1.353 1.105 7.942 -0.1628 -0.1306 -0.0849 9222TIP3 H189175 1.276 1.054 7.917 0.7270 -0.7304 -1.7562 9222TIP3 H289176 1.376 1.154 7.862 0.2949 1.2197 0.8375 9223TIP3 OH289177 1.706 5.792 0.285 0.0279 -0.0606 0.1674 9223TIP3 H189178 1.753 5.733 0.344 -0.2896 0.6796 1.1944 9223TIP3 H289179 1.666 5.856 0.343 -1.4204 -0.0862 -0.7686 9224TIP3 OH289180 11.530 7.518 9.608 0.1262 -0.4472 0.2171 9224TIP3 H189181 11.569 7.528 9.695 1.2444 -1.2534 -0.1558 9224TIP3 H289182 11.555 7.429 9.582 1.4878 0.4302 -1.6946 9225TIP3 OH289183 2.113 12.091 8.105 -0.3815 0.2966 0.2276 9225TIP3 H189184 2.025 12.117 8.131 -0.3512 3.2607 -2.0336 9225TIP3 H289185 2.151 0.003 8.069 2.9276 -1.1118 0.2465 9226TIP3 OH289186 4.824 1.489 8.840 0.1144 0.0875 -0.4450 9226TIP3 H189187 4.799 1.578 8.866 1.3427 0.3779 -0.1909 9226TIP3 H289188 4.909 1.475 8.883 -0.3429 -1.4321 0.0136 9227TIP3 OH289189 1.731 11.773 0.818 0.2109 -0.0930 0.1497 9227TIP3 H189190 1.673 11.779 0.743 1.7562 2.2254 -0.9842 9227TIP3 H289191 1.691 11.830 0.884 -1.2375 -2.2615 1.2630 9228TIP3 OH289192 7.185 5.573 10.912 -0.3271 -0.1612 0.0879 9228TIP3 H189193 7.179 5.661 10.948 -0.7985 -0.4403 0.7229 9228TIP3 H289194 7.262 5.575 10.856 -0.6160 0.7876 -0.2981 9229TIP3 OH289195 8.735 11.419 0.921 -0.0615 0.0683 0.4017 9229TIP3 H189196 8.732 11.434 0.827 0.6257 0.6951 0.4701 9229TIP3 H289197 8.787 11.492 0.956 -1.3743 0.5635 1.4192 9230TIP3 OH289198 4.288 4.210 8.930 -0.3463 -0.5185 0.0893 9230TIP3 H189199 4.286 4.165 9.014 -2.2087 2.6452 1.9349 9230TIP3 H289200 4.379 4.237 8.920 -0.1824 -0.5447 1.3308 9231TIP3 OH289201 2.525 1.534 8.971 -0.1383 -0.4432 0.8012 9231TIP3 H189202 2.531 1.461 9.032 -0.6068 0.4157 1.9178 9231TIP3 H289203 2.593 1.595 9.001 -0.7568 0.2445 0.8476 9232TIP3 OH289204 7.519 10.726 8.566 -0.3677 0.1300 -0.3445 9232TIP3 H189205 7.454 10.727 8.495 -0.1471 3.0293 -0.6311 9232TIP3 H289206 7.484 10.789 8.630 0.1970 -1.2992 1.4467 9233TIP3 OH289207 6.673 8.951 9.694 -0.3813 -0.5872 -0.6765 9233TIP3 H189208 6.690 8.915 9.606 1.6379 -1.1348 -0.1314 9233TIP3 H289209 6.613 9.023 9.679 -0.8651 -1.2783 -2.3960 9234TIP3 OH289210 11.211 7.934 2.429 0.3374 0.2600 0.5516 9234TIP3 H189211 11.305 7.919 2.414 0.2113 -0.0982 0.0804 9234TIP3 H289212 11.168 7.879 2.364 -0.2036 0.4092 0.7798 9235TIP3 OH289213 2.955 0.212 9.303 0.3015 -0.4209 -0.1506 9235TIP3 H189214 2.933 0.137 9.248 -0.9934 -0.7704 0.7973 9235TIP3 H289215 2.923 0.188 9.390 -0.3431 1.3214 0.1242 9236TIP3 OH289216 5.459 10.778 1.188 -0.3577 -0.2087 0.8284 9236TIP3 H189217 5.464 10.836 1.264 3.0636 -1.5365 1.8092 9236TIP3 H289218 5.427 10.695 1.223 -0.6084 -0.2755 0.4417 9237TIP3 OH289219 8.585 3.715 4.019 -0.2631 0.6133 -0.4108 9237TIP3 H189220 8.612 3.624 4.007 2.5069 1.3766 -0.6628 9237TIP3 H289221 8.493 3.716 3.993 -0.1234 -1.9141 -1.3171 9238TIP3 OH289222 7.948 0.512 2.401 -0.3214 0.0336 -0.3317 9238TIP3 H189223 7.885 0.485 2.468 -0.0279 0.6391 0.1867 9238TIP3 H289224 7.900 0.500 2.318 -1.2450 0.8106 0.0732 9239TIP3 OH289225 6.008 9.029 10.935 0.1007 -0.0357 -0.2258 9239TIP3 H189226 6.038 9.032 11.026 0.6691 -1.0753 -0.3608 9239TIP3 H289227 5.915 9.052 10.939 -0.1316 -1.0666 0.7576 9240TIP3 OH289228 11.834 1.691 0.033 -0.0640 0.5031 -0.7773 9240TIP3 H189229 11.900 1.644 11.050 1.5326 1.9722 -0.1585 9240TIP3 H289230 11.768 1.717 11.037 0.8710 0.5522 -1.7473 9241TIP3 OH289231 11.599 0.745 2.148 0.1830 -0.5190 -0.6731 9241TIP3 H189232 11.681 0.705 2.176 0.6203 0.5202 -0.4377 9241TIP3 H289233 11.549 0.756 2.229 1.8452 3.4018 0.0299 9242TIP3 OH289234 4.876 2.408 2.225 0.4447 0.9453 -0.0539 9242TIP3 H189235 4.956 2.411 2.278 0.7800 -0.0812 -0.4698 9242TIP3 H289236 4.807 2.383 2.287 1.0514 -1.5537 -0.2617 9243TIP3 OH289237 1.956 4.579 0.660 0.2402 -0.1602 -0.2745 9243TIP3 H189238 1.950 4.637 0.584 1.3126 -0.9264 -0.9705 9243TIP3 H289239 1.915 4.628 0.731 0.0585 0.9564 -1.1291 9244TIP3 OH289240 7.755 8.143 0.808 -0.2170 0.1337 -0.0496 9244TIP3 H189241 7.837 8.109 0.772 -0.7323 -1.9642 0.6396 9244TIP3 H289242 7.719 8.198 0.739 0.5950 -0.8760 -1.3207 9245TIP3 OH289243 8.941 4.711 1.517 1.0580 0.2509 -0.4180 9245TIP3 H189244 8.857 4.757 1.513 0.1753 -0.9740 2.1126 9245TIP3 H289245 8.922 4.622 1.490 1.0718 -0.5097 1.8683 9246TIP3 OH289246 10.228 5.751 0.364 -0.2220 -0.6598 -0.1897 9246TIP3 H189247 10.136 5.741 0.391 0.1259 -1.5961 0.6986 9246TIP3 H289248 10.271 5.787 0.441 0.0744 0.2944 -0.7812 9247TIP3 OH289249 7.910 11.207 2.853 0.2657 0.2265 -0.0709 9247TIP3 H189250 7.967 11.271 2.811 0.7257 -1.1255 -1.6462 9247TIP3 H289251 7.851 11.259 2.907 -0.2404 2.1006 -2.2600 9248TIP3 OH289252 9.336 11.301 10.259 -0.6875 0.2240 0.0385 9248TIP3 H189253 9.423 11.262 10.256 -0.0988 1.4166 0.7331 9248TIP3 H289254 9.289 11.251 10.326 0.5642 1.6013 2.0789 9249TIP3 OH289255 1.580 7.532 0.802 0.0186 0.2521 -0.1050 9249TIP3 H189256 1.601 7.479 0.879 1.5465 -0.6128 -1.0571 9249TIP3 H289257 1.665 7.569 0.775 -0.5008 0.6258 -1.3101 9250TIP3 OH289258 1.599 2.720 0.381 0.1822 -0.0113 -0.3557 9250TIP3 H189259 1.633 2.757 0.463 1.6662 -0.5714 -0.6849 9250TIP3 H289260 1.635 2.775 0.312 -0.5286 0.0626 -0.6806 9251TIP3 OH289261 4.334 8.449 10.434 0.2850 0.4658 0.2236 9251TIP3 H189262 4.317 8.540 10.407 0.0724 0.3839 0.0823 9251TIP3 H289263 4.312 8.397 10.357 2.0050 0.4127 -0.2727 9252TIP3 OH289264 8.845 5.925 10.147 0.2609 -0.3720 -0.0761 9252TIP3 H189265 8.802 5.965 10.071 -0.4658 0.4391 0.7555 9252TIP3 H289266 8.839 5.831 10.130 -2.1342 -0.3094 0.1501 9253TIP3 OH289267 8.738 3.639 10.383 -0.3725 0.1432 0.5389 9253TIP3 H189268 8.714 3.587 10.307 -0.6819 1.1992 -0.1164 9253TIP3 H289269 8.658 3.644 10.435 -0.8305 1.3023 -0.2272 9254TIP3 OH289270 10.215 7.736 10.436 -0.3360 0.3434 -0.1549 9254TIP3 H189271 10.265 7.730 10.355 -0.2164 -1.4436 0.0224 9254TIP3 H289272 10.137 7.788 10.413 -1.9529 -2.7612 -2.3206 9255TIP3 OH289273 5.354 1.385 1.679 -0.6809 -0.1017 0.0459 9255TIP3 H189274 5.316 1.371 1.766 1.9353 -0.0299 1.2788 9255TIP3 H289275 5.350 1.480 1.666 -1.3163 -0.1375 -0.0419 9256TIP3 OH289276 7.703 0.415 2.041 -0.6187 -0.5327 -0.6124 9256TIP3 H189277 7.667 0.477 2.104 -0.2294 -0.4292 -0.4924 9256TIP3 H289278 7.645 0.339 2.047 -1.4270 0.0256 -1.1612 9257TIP3 OH289279 1.614 5.177 7.347 0.4144 -0.0299 0.0941 9257TIP3 H189280 1.661 5.108 7.301 -2.0203 -1.8456 0.1385 9257TIP3 H289281 1.645 5.171 7.437 -0.6286 -1.9795 0.3761 9258TIP3 OH289282 10.948 2.073 0.162 -0.3527 0.1224 0.0180 9258TIP3 H189283 10.907 1.994 0.197 -1.2526 1.1189 1.3282 9258TIP3 H289284 10.976 2.121 0.240 0.1086 1.1387 -0.7528 9259TIP3 OH289285 8.393 3.031 2.710 -0.0786 -0.2208 -0.2609 9259TIP3 H189286 8.368 3.098 2.775 -1.3289 -0.4724 -0.4548 9259TIP3 H289287 8.315 3.021 2.655 0.5263 -0.9505 -1.0088 9260TIP3 OH289288 10.846 1.890 9.241 -0.2608 0.3345 -0.3073 9260TIP3 H189289 10.875 1.933 9.322 -0.5327 -0.4985 0.2520 9260TIP3 H289290 10.886 1.803 9.246 -1.4262 -0.2137 -0.3849 9261TIP3 OH289291 9.656 3.940 10.854 0.6119 0.4658 0.4537 9261TIP3 H189292 9.641 3.954 10.947 0.4377 0.2744 0.4556 9261TIP3 H289293 9.708 4.015 10.826 1.1050 0.2549 0.8141 9262TIP3 OH289294 11.607 2.635 10.720 0.1757 0.0581 0.2489 9262TIP3 H189295 11.572 2.713 10.764 0.8322 -0.6224 2.0472 9262TIP3 H289296 11.529 2.585 10.696 -0.2295 -0.4728 2.4168 9263TIP3 OH289297 4.917 8.822 1.786 -0.2185 0.0759 -0.3446 9263TIP3 H189298 4.924 8.910 1.749 -0.8572 1.1407 1.8682 9263TIP3 H289299 4.824 8.813 1.807 -0.4461 -1.7709 -1.9162 9264TIP3 OH289300 8.926 0.377 3.435 0.0972 -0.0346 -0.7367 9264TIP3 H189301 8.943 0.469 3.413 -0.2016 0.5454 1.3066 9264TIP3 H289302 9.012 0.339 3.450 0.1160 0.6633 1.1301 9265TIP3 OH289303 11.722 3.797 1.949 0.3791 -0.3985 0.0109 9265TIP3 H189304 11.790 3.833 2.006 0.3988 -0.7880 0.2362 9265TIP3 H289305 11.715 3.705 1.975 0.8017 -0.7387 -1.0062 9266TIP3 OH289306 3.218 0.803 7.812 -0.1868 -0.6312 -0.1946 9266TIP3 H189307 3.194 0.894 7.796 0.8238 -0.4826 -1.0178 9266TIP3 H289308 3.295 0.808 7.869 -0.5310 -0.9914 0.2993 9267TIP3 OH289309 4.462 8.725 9.397 -0.3859 -0.0070 0.6191 9267TIP3 H189310 4.496 8.795 9.452 0.1967 0.0796 0.1578 9267TIP3 H289311 4.524 8.718 9.325 0.8529 -2.5199 1.8019 9268TIP3 OH289312 10.910 10.537 9.930 -0.0807 -0.1007 -0.0549 9268TIP3 H189313 10.842 10.599 9.903 0.1053 0.1432 0.0361 9268TIP3 H289314 10.992 10.580 9.907 0.0636 -0.1168 0.4271 9269TIP3 OH289315 5.615 10.505 9.945 0.2422 0.0070 -1.2361 9269TIP3 H189316 5.641 10.576 10.003 0.4472 -1.0117 -0.0237 9269TIP3 H289317 5.563 10.446 10.000 -0.8529 -0.2496 -2.4791 9270TIP3 OH289318 7.184 11.218 10.227 0.5040 -0.1570 -0.3192 9270TIP3 H189319 7.255 11.283 10.225 1.0790 -0.7475 -3.1492 9270TIP3 H289320 7.110 11.262 10.184 -0.4227 -0.0790 1.2645 9271TIP3 OH289321 9.992 9.952 1.654 0.1550 0.4446 -0.8283 9271TIP3 H189322 9.928 9.882 1.669 -0.8155 1.3624 -0.5781 9271TIP3 H289323 9.990 10.004 1.734 1.8189 0.0590 -0.4881 9272TIP3 OH289324 1.633 12.101 9.281 -0.3305 0.4945 0.3657 9272TIP3 H189325 1.596 12.064 9.201 -0.8258 0.7747 0.4647 9272TIP3 H289326 1.662 0.021 9.256 0.3864 0.2347 0.2581 9273TIP3 OH289327 10.233 8.653 10.977 0.3595 0.0979 -0.8125 9273TIP3 H189328 10.229 8.748 10.962 -0.0061 0.4285 1.0739 9273TIP3 H289329 10.320 8.627 10.947 0.7766 1.1824 -0.5820 9274TIP3 OH289330 4.431 4.094 3.091 -0.0971 0.4703 -0.0967 9274TIP3 H189331 4.463 4.115 3.179 2.5887 -1.6457 -0.4207 9274TIP3 H289332 4.421 3.998 3.092 0.1909 0.3867 -2.1632 9275TIP3 OH289333 2.741 8.051 10.899 -0.1273 0.2554 0.5507 9275TIP3 H189334 2.752 8.070 10.992 0.8382 0.9807 0.3066 9275TIP3 H289335 2.676 7.981 10.896 -1.4591 1.3764 1.6834 9276TIP3 OH289336 10.496 10.828 8.960 -0.1531 0.0013 -0.2570 9276TIP3 H189337 10.447 10.887 8.903 0.7942 0.6383 -0.4362 9276TIP3 H289338 10.501 10.874 9.044 -0.2874 -0.2792 -0.0943 9277TIP3 OH289339 11.472 3.183 9.745 -0.3304 0.3261 0.3210 9277TIP3 H189340 11.562 3.209 9.764 -0.6810 0.2144 2.3430 9277TIP3 H289341 11.419 3.237 9.803 -1.3781 -1.6205 1.2672 9278TIP3 OH289342 9.733 1.052 1.237 0.6191 -0.7813 0.2577 9278TIP3 H189343 9.786 1.126 1.206 0.1222 -0.3031 0.5361 9278TIP3 H289344 9.795 0.979 1.241 1.0293 -0.4820 -0.3981 9279TIP3 OH289345 11.035 6.395 9.226 0.5872 -0.2749 -0.0219 9279TIP3 H189346 10.951 6.392 9.272 0.7922 -1.4951 0.3117 9279TIP3 H289347 11.034 6.478 9.179 -0.6105 -0.0622 0.3499 9280TIP3 OH289348 1.722 6.864 8.260 0.3332 0.1807 -0.2830 9280TIP3 H189349 1.715 6.919 8.182 1.1513 0.4308 -0.1938 9280TIP3 H289350 1.809 6.884 8.295 -0.7619 1.5679 1.8230 9281TIP3 OH289351 7.124 12.037 8.397 -0.0128 0.1387 -0.1946 9281TIP3 H189352 7.057 11.998 8.341 -1.2610 0.2988 1.1349 9281TIP3 H289353 7.116 11.992 8.481 -0.2261 1.9163 0.7900 9282TIP3 OH289354 3.348 1.864 2.728 0.0019 -0.1480 0.1190 9282TIP3 H189355 3.388 1.917 2.797 0.0739 -0.2881 0.1856 9282TIP3 H289356 3.256 1.890 2.728 0.2326 0.7214 -0.5396 9283TIP3 OH289357 11.667 2.817 0.123 0.2256 -0.3704 -0.2516 9283TIP3 H189358 11.749 2.785 0.087 0.3605 -1.7017 1.1597 9283TIP3 H289359 11.687 2.838 0.214 -0.2764 2.2256 -0.6579 9284TIP3 OH289360 10.370 1.769 2.334 -0.7740 -0.0025 0.1101 9284TIP3 H189361 10.448 1.824 2.324 -2.2093 2.0605 -0.4834 9284TIP3 H289362 10.369 1.714 2.256 0.0706 -0.0119 0.1033 9285TIP3 OH289363 6.382 7.689 10.586 -0.1494 -0.2126 0.2882 9285TIP3 H189364 6.361 7.768 10.537 5.0192 1.8972 0.8770 9285TIP3 H289365 6.436 7.637 10.527 -2.5287 -2.9673 0.3108 9286TIP3 OH289366 7.738 5.826 9.664 0.3611 0.6092 -0.2323 9286TIP3 H189367 7.810 5.872 9.621 -0.4628 0.7644 -1.5009 9286TIP3 H289368 7.663 5.841 9.607 -0.3179 -0.8761 0.2305 9287TIP3 OH289369 0.370 7.699 0.257 0.2569 0.2756 0.0182 9287TIP3 H189370 0.373 7.709 0.352 -0.6586 -1.9997 0.3629 9287TIP3 H289371 0.400 7.609 0.242 0.3852 0.5891 -1.8592 9288TIP3 OH289372 9.556 11.786 8.491 -0.1470 0.4767 -0.1467 9288TIP3 H189373 9.615 11.859 8.511 -0.4958 0.7696 -0.1630 9288TIP3 H289374 9.609 11.726 8.438 -0.0541 1.0478 -0.7228 9289TIP3 OH289375 9.814 3.923 8.922 0.0056 -0.5896 0.4175 9289TIP3 H189376 9.820 3.898 9.015 -1.1136 1.1984 1.0116 9289TIP3 H289377 9.869 4.001 8.915 0.5046 -1.0120 -0.5703 9290TIP3 OH289378 4.911 8.029 10.747 0.3339 -0.2517 0.0069 9290TIP3 H189379 4.961 8.111 10.752 -0.3160 0.1640 -0.1544 9290TIP3 H289380 4.855 8.040 10.670 0.3919 -0.9379 -0.1385 9291TIP3 OH289381 7.250 1.020 3.620 0.1798 0.1731 -0.1637 9291TIP3 H189382 7.311 1.046 3.690 -0.6449 1.0147 0.2643 9291TIP3 H289383 7.291 1.051 3.540 1.6879 -1.7891 -0.2202 9292TIP3 OH289384 10.656 4.926 2.426 -0.7359 -0.0029 -0.8356 9292TIP3 H189385 10.689 5.003 2.380 -0.6586 0.1353 -0.5519 9292TIP3 H289386 10.720 4.857 2.407 -2.2963 -0.8410 -3.5278 9293TIP3 OH289387 8.818 3.343 9.327 -0.5407 -0.2743 -0.1302 9293TIP3 H189388 8.850 3.253 9.323 -0.6054 -0.2841 -0.4984 9293TIP3 H289389 8.747 3.346 9.263 0.9293 0.6254 -1.8129 9294TIP3 OH289390 0.893 0.910 2.085 0.1137 -0.1248 -0.2790 9294TIP3 H189391 0.959 0.971 2.120 0.0634 -0.9729 1.3614 9294TIP3 H289392 0.819 0.966 2.061 1.1128 0.7564 -1.4471 9295TIP3 OH289393 9.336 11.502 3.250 -0.0645 0.2795 -0.0132 9295TIP3 H189394 9.296 11.564 3.189 -0.1968 0.1940 -0.0137 9295TIP3 H289395 9.411 11.549 3.286 -0.7927 0.8514 0.8077 9296TIP3 OH289396 11.894 0.143 0.109 -0.7024 -0.2130 -0.1904 9296TIP3 H189397 11.990 0.145 0.120 -0.7755 3.7837 1.1640 9296TIP3 H289398 11.881 0.114 0.019 1.6859 -1.8923 -0.0981 9297TIP3 OH289399 0.498 5.481 8.392 0.1267 0.0012 0.1871 9297TIP3 H189400 0.419 5.432 8.413 0.0046 0.5620 1.1147 9297TIP3 H289401 0.488 5.507 8.301 0.3142 -1.8952 -0.4033 9298TIP3 OH289402 2.142 2.186 9.282 0.2815 -0.5246 -0.3548 9298TIP3 H189403 2.152 2.215 9.191 0.8020 0.9578 0.1485 9298TIP3 H289404 2.095 2.257 9.325 2.5618 0.1620 1.1763 9299TIP3 OH289405 12.148 5.287 2.961 -0.1793 0.2176 0.2965 9299TIP3 H189406 0.008 5.243 3.042 1.4726 0.3748 -0.1509 9299TIP3 H289407 12.088 5.355 2.991 0.2635 0.1494 1.3913 9300TIP3 OH289408 1.826 10.325 1.124 -0.4041 -0.0356 0.0264 9300TIP3 H189409 1.897 10.310 1.186 -1.4456 0.2034 1.3255 9300TIP3 H289410 1.856 10.397 1.069 0.7629 -0.6101 -0.1110 9301TIP3 OH289411 9.914 11.028 2.583 -0.4549 0.2521 -0.4406 9301TIP3 H189412 9.836 11.076 2.556 -0.7350 -0.1407 -0.3268 9301TIP3 H289413 9.895 10.999 2.672 -0.8378 -1.2297 -0.9834 9302TIP3 OH289414 6.182 6.566 8.619 0.0048 0.5633 -0.4102 9302TIP3 H189415 6.117 6.517 8.670 -0.3813 -1.2296 -2.4800 9302TIP3 H289416 6.262 6.514 8.625 -0.4331 -0.4956 -2.7132 9303TIP3 OH289417 2.753 2.703 9.246 -0.3590 -0.3577 -0.0676 9303TIP3 H189418 2.727 2.687 9.337 -0.1707 0.8152 0.2033 9303TIP3 H289419 2.836 2.751 9.253 -0.9497 0.8118 -0.8275 9304TIP3 OH289420 4.091 8.873 10.699 -0.2088 0.3039 0.2554 9304TIP3 H189421 4.143 8.889 10.619 1.2405 -0.4247 1.0149 9304TIP3 H289422 4.037 8.951 10.707 -0.8112 0.1571 -1.7435 9305TIP3 OH289423 6.753 0.325 9.771 -0.1609 -0.0036 0.2202 9305TIP3 H189424 6.760 0.300 9.863 -2.3865 1.3289 0.8414 9305TIP3 H289425 6.716 0.248 9.727 -1.4269 0.1776 0.9446 9306TIP3 OH289426 11.689 0.078 10.972 -0.4673 0.1145 -0.1350 9306TIP3 H189427 11.681 0.014 11.043 3.1090 -2.0086 -1.3831 9306TIP3 H289428 11.654 0.033 10.896 -0.1150 0.5868 -0.5799 9307TIP3 OH289429 10.517 1.114 9.813 0.1223 -0.7460 0.1867 9307TIP3 H189430 10.607 1.146 9.815 0.0489 -0.5772 1.2845 9307TIP3 H289431 10.481 1.150 9.732 1.3043 -1.5852 -0.7532 9308TIP3 OH289432 1.968 0.370 1.026 0.3259 -0.0491 -0.2730 9308TIP3 H189433 2.045 0.424 1.012 1.2234 -1.5085 -1.2142 9308TIP3 H289434 1.994 0.282 0.998 -2.0420 -0.3647 -1.7881 9309TIP3 OH289435 0.648 7.100 8.572 -0.0978 0.0260 -0.3890 9309TIP3 H189436 0.701 7.043 8.630 -0.9282 -0.4745 -0.1052 9309TIP3 H289437 0.579 7.042 8.539 0.4852 0.2465 -2.0810 9310TIP3 OH289438 3.120 0.715 0.273 0.1503 -0.0447 0.2074 9310TIP3 H189439 3.100 0.624 0.250 1.0676 -0.0661 -0.5292 9310TIP3 H289440 3.133 0.759 0.189 0.7997 0.5181 0.5942 9311TIP3 OH289441 6.970 9.853 10.700 -0.0538 0.6135 -0.2378 9311TIP3 H189442 6.991 9.931 10.649 2.2402 -0.1187 -0.5402 9311TIP3 H289443 6.937 9.886 10.783 -0.0019 1.8740 -0.7025 9312TIP3 OH289444 6.015 1.757 2.190 -0.0414 -0.1477 -0.0748 9312TIP3 H189445 6.017 1.759 2.094 -3.5662 -0.1489 -0.2708 9312TIP3 H289446 6.052 1.841 2.216 1.3908 -0.3310 -1.3650 9313TIP3 OH289447 7.022 11.683 3.290 0.2402 0.2631 -0.1410 9313TIP3 H189448 6.932 11.713 3.305 0.6797 0.2674 3.1027 9313TIP3 H289449 7.077 11.759 3.310 1.0402 0.0212 -1.3013 9314TIP3 OH289450 11.199 6.529 2.277 -0.0477 -0.2855 -0.1820 9314TIP3 H189451 11.119 6.531 2.224 0.1091 -0.6251 -0.4357 9314TIP3 H289452 11.263 6.578 2.225 -0.1007 0.0231 0.0409 9315TIP3 OH289453 4.306 11.530 1.824 -0.0625 0.0282 0.1101 9315TIP3 H189454 4.240 11.597 1.839 -0.5585 -0.7127 1.4723 9315TIP3 H289455 4.265 11.448 1.854 0.9572 -0.6832 -0.3556 9316TIP3 OH289456 7.608 5.500 9.768 -0.2528 0.6863 0.2360 9316TIP3 H189457 7.698 5.469 9.761 0.3549 2.5085 -0.9143 9316TIP3 H289458 7.616 5.591 9.798 -1.6407 1.0743 -0.4303 9317TIP3 OH289459 5.794 11.601 1.600 -0.0120 -0.1761 -0.4621 9317TIP3 H189460 5.758 11.532 1.544 -0.7211 -0.4527 0.3168 9317TIP3 H289461 5.802 11.561 1.686 2.0640 -0.0712 -0.5612 9318TIP3 OH289462 5.231 0.540 0.865 -0.2677 0.2925 0.4450 9318TIP3 H189463 5.184 0.531 0.948 -0.8168 1.2441 0.2542 9318TIP3 H289464 5.173 0.501 0.800 0.2442 -0.6199 0.5210 9319TIP3 OH289465 11.978 2.846 10.772 -0.3054 -0.0447 -0.0693 9319TIP3 H189466 12.022 2.917 10.724 0.3183 0.5313 1.2928 9319TIP3 H289467 12.049 2.787 10.795 -0.2220 0.7908 1.9829 9320TIP3 OH289468 6.406 3.687 0.534 -0.2794 0.1323 0.2209 9320TIP3 H189469 6.452 3.720 0.457 -1.0223 0.9176 0.1090 9320TIP3 H289470 6.456 3.721 0.608 0.2880 -0.4134 0.0966 9321TIP3 OH289471 3.219 9.595 10.722 -0.0311 0.8521 -0.3936 9321TIP3 H189472 3.262 9.509 10.721 -2.0350 -0.1922 -0.5824 9321TIP3 H289473 3.184 9.605 10.634 -1.1835 1.1264 0.0842 9322TIP3 OH289474 9.240 2.829 3.286 0.1831 0.1291 0.2183 9322TIP3 H189475 9.205 2.821 3.375 1.0881 1.6377 0.7455 9322TIP3 H289476 9.173 2.879 3.239 0.7612 1.4830 0.7573 9323TIP3 OH289477 7.877 9.673 1.326 -0.0383 -0.1910 0.2649 9323TIP3 H189478 7.870 9.768 1.314 0.1621 -0.4281 -2.1142 9323TIP3 H289479 7.788 9.645 1.346 0.0990 0.5877 2.2407 9324TIP3 OH289480 0.381 9.769 0.258 -0.4728 0.0418 0.6204 9324TIP3 H189481 0.373 9.802 0.168 -2.3078 -1.4891 0.1574 9324TIP3 H289482 0.302 9.799 0.302 -0.5323 -0.8272 1.1430 9325TIP3 OH289483 2.272 1.722 3.492 0.4154 -0.4946 0.1774 9325TIP3 H189484 2.326 1.797 3.518 -1.9329 0.8716 1.4729 9325TIP3 H289485 2.259 1.733 3.398 1.0901 0.0320 0.1350 9326TIP3 OH289486 10.515 8.501 3.497 0.6383 -0.3437 0.5243 9326TIP3 H189487 10.455 8.448 3.549 1.3494 -1.3475 0.3289 9326TIP3 H289488 10.599 8.494 3.542 1.0273 -0.4036 -0.2075 9327TIP3 OH289489 9.746 1.672 1.723 -0.6898 -0.9327 0.1825 9327TIP3 H189490 9.671 1.731 1.730 0.0736 0.2913 -1.2618 9327TIP3 H289491 9.785 1.672 1.810 -0.8205 0.5928 0.2779 9328TIP3 OH289492 5.078 8.263 8.950 -0.3264 -0.0549 0.4826 9328TIP3 H189493 5.048 8.177 8.981 2.0214 -2.0581 -2.1925 9328TIP3 H289494 5.165 8.273 8.987 0.2010 0.2024 -0.7557 9329TIP3 OH289495 7.681 2.935 8.233 -0.1623 -0.1621 0.2380 9329TIP3 H189496 7.587 2.915 8.235 -0.2750 0.3967 0.4532 9329TIP3 H289497 7.691 2.991 8.156 0.4054 -2.2504 -1.3163 9330TIP3 OH289498 10.591 3.034 10.989 0.0769 -0.1280 0.6872 9330TIP3 H189499 10.506 3.055 11.028 0.0727 0.2795 0.4556 9330TIP3 H289500 10.572 2.965 10.926 0.0529 -0.6564 1.2592 9331TIP3 OH289501 8.935 7.230 9.844 -0.2593 0.3676 0.4736 9331TIP3 H189502 8.967 7.146 9.812 -1.5090 -0.1287 0.4734 9331TIP3 H289503 9.014 7.279 9.868 0.4875 -0.7344 0.3003 9332TIP3 OH289504 11.510 11.177 3.848 -0.4828 0.3690 0.1763 9332TIP3 H189505 11.427 11.222 3.867 -0.1053 1.1595 -0.0250 9332TIP3 H289506 11.494 11.087 3.875 -1.4061 0.5175 0.1605 9333TIP3 OH289507 3.854 1.097 7.354 0.4759 -0.3948 -0.6703 9333TIP3 H189508 3.908 1.028 7.392 1.2580 0.6994 0.2959 9333TIP3 H289509 3.791 1.051 7.299 -0.3169 -2.0523 1.4699 9334TIP3 OH289510 10.694 12.086 2.097 0.0043 -0.6580 -0.2069 9334TIP3 H189511 10.640 12.120 2.026 0.1416 1.9448 0.8469 9334TIP3 H289512 10.767 12.043 2.052 -0.3963 0.0804 -1.6442 9335TIP3 OH289513 4.669 5.294 4.595 0.7549 0.3703 -0.0470 9335TIP3 H189514 4.659 5.385 4.566 0.8134 0.6271 0.6914 9335TIP3 H289515 4.606 5.285 4.667 1.8237 0.3135 0.9141 9336TIP3 OH289516 12.150 6.251 1.290 -0.2101 0.5012 0.4822 9336TIP3 H189517 12.092 6.327 1.285 0.1558 0.7139 -2.9015 9336TIP3 H289518 0.066 6.287 1.317 -0.9108 0.5868 2.8129 9337TIP3 OH289519 8.546 10.498 2.387 -0.0170 0.0674 -0.6319 9337TIP3 H189520 8.634 10.519 2.357 -0.6208 -0.0051 -2.5580 9337TIP3 H289521 8.495 10.577 2.369 -0.8956 -0.7703 -1.9842 9338TIP3 OH289522 2.980 3.562 1.674 0.1105 0.0909 -0.1151 9338TIP3 H189523 3.045 3.603 1.732 0.1352 0.1805 -0.2054 9338TIP3 H289524 3.018 3.571 1.586 -1.1269 2.3570 -0.4892 9339TIP3 OH289525 7.911 11.118 1.951 0.1012 -0.2660 0.3257 9339TIP3 H189526 7.862 11.044 1.914 -2.5784 1.7575 -0.5486 9339TIP3 H289527 7.973 11.142 1.882 0.6308 -1.3593 0.4099 9340TIP3 OH289528 10.380 5.295 10.262 0.3344 0.7382 0.5271 9340TIP3 H189529 10.424 5.340 10.190 0.6813 -1.2173 -0.5531 9340TIP3 H289530 10.300 5.345 10.277 0.5499 1.5183 -0.8215 9341TIP3 OH289531 8.093 9.479 9.997 0.0977 -0.1549 0.5021 9341TIP3 H189532 8.161 9.533 9.957 1.8553 -1.4790 1.5373 9341TIP3 H289533 8.117 9.389 9.974 -2.1339 -0.6301 -0.2721 9342TIP3 OH289534 3.645 1.321 9.241 0.3104 0.1154 -0.0969 9342TIP3 H189535 3.723 1.332 9.295 -2.0475 -0.2507 3.7822 9342TIP3 H289536 3.576 1.368 9.288 -2.0175 -0.0858 -2.9739 9343TIP3 OH289537 10.858 0.345 2.453 0.2803 0.3557 0.0426 9343TIP3 H189538 10.772 0.319 2.487 -1.2453 2.5912 -1.7334 9343TIP3 H289539 10.855 0.320 2.361 2.0700 -0.6284 0.2269 9344TIP3 OH289540 10.048 8.804 7.572 -0.0595 0.3815 0.0141 9344TIP3 H189541 10.051 8.845 7.486 -3.6301 0.7569 -0.0944 9344TIP3 H289542 10.019 8.715 7.555 -1.5637 0.6829 0.8012 9345TIP3 OH289543 7.657 3.799 8.504 -0.4202 0.1922 -0.0810 9345TIP3 H189544 7.599 3.868 8.536 -0.7477 -0.9522 2.0334 9345TIP3 H289545 7.728 3.796 8.569 -0.3995 -1.4129 -0.1389 9346TIP3 OH289546 10.334 9.937 8.113 -0.2329 -0.7167 0.2153 9346TIP3 H189547 10.386 9.868 8.156 1.2817 0.0567 -0.3029 9346TIP3 H289548 10.356 9.928 8.020 0.2827 0.6748 0.1772 9347TIP3 OH289549 3.188 9.331 10.065 0.0056 -0.1657 -0.2614 9347TIP3 H189550 3.231 9.273 10.128 -0.9279 0.9480 1.4499 9347TIP3 H289551 3.189 9.417 10.106 0.5161 0.8995 -2.3556 9348TIP3 OH289552 6.333 11.601 0.525 -0.4859 -0.0958 0.3148 9348TIP3 H189553 6.328 11.567 0.614 -3.8875 0.2187 0.3867 9348TIP3 H289554 6.318 11.696 0.535 1.4333 0.3243 -0.4530 9349TIP3 OH289555 7.677 2.369 8.237 -0.0432 -0.4594 0.1501 9349TIP3 H189556 7.613 2.437 8.219 0.4742 -0.3114 -1.2195 9349TIP3 H289557 7.647 2.329 8.319 -0.9680 0.6638 0.3801 9350TIP3 OH289558 11.507 10.156 8.548 -0.3629 0.1726 0.7618 9350TIP3 H189559 11.501 10.084 8.485 -0.9767 0.5786 0.3402 9350TIP3 H289560 11.593 10.195 8.532 -0.5989 0.4038 0.0229 9351TIP3 OH289561 5.100 0.388 3.903 -0.7322 -0.7511 0.6546 9351TIP3 H189562 5.162 0.316 3.912 -1.7399 -1.7172 0.2081 9351TIP3 H289563 5.050 0.387 3.985 0.0459 0.2477 1.1618 9352TIP3 OH289564 2.535 2.136 1.940 -0.2527 0.0180 0.2095 9352TIP3 H189565 2.466 2.143 2.006 -1.1280 -2.9277 -0.2381 9352TIP3 H289566 2.573 2.050 1.954 2.5750 1.0608 -0.3694 9353TIP3 OH289567 10.401 0.452 8.169 0.4568 -0.0216 -0.6395 9353TIP3 H189568 10.472 0.389 8.183 -1.2044 -1.6383 1.1221 9353TIP3 H289569 10.424 0.527 8.225 1.6764 0.3148 -1.5533 9354TIP3 OH289570 8.763 0.734 8.992 -0.2264 0.1341 0.1105 9354TIP3 H189571 8.702 0.807 9.000 0.2178 0.6319 -0.9351 9354TIP3 H289572 8.781 0.727 8.899 2.5706 1.0697 0.4840 9355TIP3 OH289573 4.324 5.721 5.407 -0.8717 0.4606 0.3734 9355TIP3 H189574 4.378 5.726 5.485 0.2991 -1.2034 -0.2754 9355TIP3 H289575 4.374 5.767 5.340 -0.4933 -0.6070 -0.0952 9356TIP3 OH289576 2.091 11.365 7.775 0.4836 0.2549 -0.1628 9356TIP3 H189577 2.105 11.322 7.859 -0.3105 0.6718 0.1886 9356TIP3 H289578 2.007 11.411 7.784 2.1527 3.5518 0.1954 9357TIP3 OH289579 6.749 5.932 8.397 -0.9636 0.2810 -0.2305 9357TIP3 H189580 6.744 5.933 8.493 -1.0636 -0.0476 -0.2278 9357TIP3 H289581 6.788 6.015 8.374 -0.1209 0.0037 0.1449 9358TIP3 OH289582 7.437 3.270 2.367 -0.6488 -0.6981 -0.1617 9358TIP3 H189583 7.481 3.304 2.445 -1.2154 0.7887 -0.4597 9358TIP3 H289584 7.408 3.182 2.392 1.0706 -1.1053 0.5632 9359TIP3 OH289585 5.874 10.762 2.447 -0.3207 0.3538 0.6187 9359TIP3 H189586 5.840 10.844 2.413 -0.6530 -0.7101 -1.8199 9359TIP3 H289587 5.796 10.711 2.471 -0.4373 -0.8599 -1.9996 9360TIP3 OH289588 3.017 6.147 0.513 0.2905 -0.0180 -0.1600 9360TIP3 H189589 2.951 6.079 0.526 1.3725 -1.5850 -2.2968 9360TIP3 H289590 3.082 6.131 0.582 -0.3264 0.0152 0.4450 9361TIP3 OH289591 4.260 8.051 1.432 -0.1250 -0.8124 -0.0130 9361TIP3 H189592 4.261 8.022 1.524 0.5901 -1.4899 -0.2247 9361TIP3 H289593 4.230 8.142 1.436 0.5728 -0.6092 0.9549 9362TIP3 OH289594 7.726 7.490 2.889 -0.1861 0.2188 0.3914 9362TIP3 H189595 7.632 7.473 2.882 -0.6112 1.7614 1.7220 9362TIP3 H289596 7.761 7.414 2.935 -0.9060 -0.0423 0.5262 9363TIP3 OH289597 11.124 3.810 9.612 -0.1894 -0.1139 -0.0135 9363TIP3 H189598 11.130 3.847 9.524 0.4284 -1.4096 -0.5333 9363TIP3 H289599 11.197 3.748 9.617 -1.2004 -1.2793 0.8099 9364TIP3 OH289600 10.192 9.579 2.271 -0.3695 -0.1993 0.5350 9364TIP3 H189601 10.240 9.615 2.197 0.9052 -1.3713 0.7559 9364TIP3 H289602 10.172 9.489 2.245 -1.7670 0.0028 0.7865 9365TIP3 OH289603 6.088 8.978 2.556 -0.1538 -0.2646 -0.3819 9365TIP3 H189604 6.005 8.942 2.526 -0.6556 -0.3049 0.9806 9365TIP3 H289605 6.122 8.913 2.617 0.7349 -0.0988 -0.6828 9366TIP3 OH289606 1.152 11.294 8.993 0.3946 -0.1276 -0.2880 9366TIP3 H189607 1.131 11.369 8.937 -0.5851 -0.4362 -0.3556 9366TIP3 H289608 1.246 11.301 9.009 0.5749 0.3187 -1.4611 9367TIP3 OH289609 11.390 3.834 1.631 -0.1583 -0.1801 0.3692 9367TIP3 H189610 11.431 3.883 1.560 -2.1228 1.0746 0.0223 9367TIP3 H289611 11.377 3.746 1.596 0.2395 0.0086 -0.2755 9368TIP3 OH289612 2.315 1.265 4.394 -0.8558 0.6161 0.0944 9368TIP3 H189613 2.339 1.304 4.479 0.5268 1.0954 -0.4742 9368TIP3 H289614 2.397 1.228 4.361 -1.7869 -1.3190 -0.1712 9369TIP3 OH289615 7.960 7.443 10.772 0.1443 -0.1548 0.5236 9369TIP3 H189616 7.885 7.385 10.785 0.7706 -0.8020 1.3449 9369TIP3 H289617 7.985 7.469 10.860 1.5021 -0.7441 0.3302 9370TIP3 OH289618 3.836 8.383 1.565 -0.6586 -0.0137 -0.3330 9370TIP3 H189619 3.831 8.450 1.496 -3.2458 -0.9359 -1.1482 9370TIP3 H289620 3.877 8.308 1.522 0.4750 0.3733 0.0350 9371TIP3 OH289621 2.963 9.297 9.284 -0.1701 0.0287 0.2270 9371TIP3 H189622 2.872 9.271 9.295 -0.0583 0.6744 4.0778 9371TIP3 H289623 2.959 9.392 9.271 -0.0845 -0.1724 -1.3710 9372TIP3 OH289624 6.830 4.971 10.446 0.0411 -0.2743 0.1497 9372TIP3 H189625 6.828 4.983 10.541 0.5140 0.9534 0.0248 9372TIP3 H289626 6.795 4.883 10.432 -1.3057 0.0337 1.3597 9373TIP3 OH289627 10.475 9.785 10.732 0.0502 -0.0667 0.6532 9373TIP3 H189628 10.388 9.778 10.693 -0.9881 -0.9643 2.9721 9373TIP3 H289629 10.524 9.840 10.671 -2.4898 1.4872 -0.1399 9374TIP3 OH289630 0.267 1.562 8.681 -0.3549 0.3871 0.1223 9374TIP3 H189631 0.234 1.484 8.636 -1.6057 0.4165 0.9440 9374TIP3 H289632 0.191 1.598 8.726 0.3606 1.6984 0.3309 9375TIP3 OH289633 5.190 10.478 8.871 -0.2073 0.1530 0.4889 9375TIP3 H189634 5.183 10.425 8.950 2.0567 -0.5694 0.2545 9375TIP3 H289635 5.169 10.417 8.800 1.3729 -0.1923 0.2951 9376TIP3 OH289636 0.862 3.230 9.978 -0.5493 0.1310 -0.6500 9376TIP3 H189637 0.909 3.212 9.897 -2.2662 -0.5404 -1.5303 9376TIP3 H289638 0.770 3.233 9.953 -1.0131 1.5281 1.0051 9377TIP3 OH289639 3.471 9.780 10.343 0.3288 0.2969 -0.1012 9377TIP3 H189640 3.505 9.860 10.384 0.9201 -0.3424 0.6959 9377TIP3 H289641 3.543 9.749 10.288 0.3020 0.0385 0.0049 9378TIP3 OH289642 8.764 8.777 10.114 -0.4324 -0.1519 0.3185 9378TIP3 H189643 8.815 8.744 10.188 0.3518 1.6489 0.6437 9378TIP3 H289644 8.751 8.870 10.134 0.7931 0.6796 -2.3175 9379TIP3 OH289645 6.857 10.261 10.433 -0.2685 -0.1788 0.3668 9379TIP3 H189646 6.827 10.311 10.509 0.9166 -0.5615 1.1035 9379TIP3 H289647 6.917 10.320 10.387 -2.3848 0.7782 -1.3915 9380TIP3 OH289648 6.129 6.942 8.428 0.4981 -0.3942 -0.7835 9380TIP3 H189649 6.213 6.989 8.429 1.6147 -2.2198 1.3717 9380TIP3 H289650 6.118 6.917 8.336 1.2664 1.5731 -1.4780 9381TIP3 OH289651 2.094 4.564 8.301 0.2040 0.5376 -0.6338 9381TIP3 H189652 2.134 4.482 8.273 1.7917 1.9435 -2.7620 9381TIP3 H289653 2.000 4.551 8.286 -0.0203 -1.9605 2.1570 9382TIP3 OH289654 8.590 3.418 8.241 0.3811 0.3550 0.3557 9382TIP3 H189655 8.497 3.412 8.218 0.7106 -1.1696 -0.7399 9382TIP3 H289656 8.631 3.457 8.164 0.8608 -0.5693 0.1218 9383TIP3 OH289657 3.829 11.799 3.014 -0.2832 -0.1833 -0.5459 9383TIP3 H189658 3.806 11.712 3.046 -1.4239 0.6398 1.0094 9383TIP3 H289659 3.847 11.849 3.093 0.6086 0.9412 -1.4341 9384TIP3 OH289660 2.677 0.765 0.257 -0.0465 -0.1543 -0.2487 9384TIP3 H189661 2.666 0.778 0.163 -0.4619 -0.5116 -0.2558 9384TIP3 H289662 2.672 0.853 0.294 -0.4711 -0.0622 -0.5090 9385TIP3 OH289663 6.812 11.938 2.417 0.1317 0.2590 -0.1603 9385TIP3 H189664 6.855 12.023 2.410 -2.2177 1.4007 -2.1354 9385TIP3 H289665 6.805 11.907 2.326 0.3826 -1.7949 0.4667 9386TIP3 OH289666 10.744 9.369 10.383 -0.4851 0.3681 0.4945 9386TIP3 H189667 10.833 9.343 10.357 -1.2938 -1.8239 -0.3117 9386TIP3 H289668 10.738 9.343 10.475 -0.4609 -0.0260 0.3881 9387TIP3 OH289669 10.408 0.377 2.977 -0.1222 0.0103 -0.2871 9387TIP3 H189670 10.489 0.341 3.013 0.8742 2.4253 0.1018 9387TIP3 H289671 10.433 0.411 2.891 -1.0161 -0.2392 -0.6575 9388TIP3 OH289672 12.016 0.806 9.747 0.0208 0.9018 -0.1077 9388TIP3 H189673 12.054 0.732 9.794 1.5678 1.4774 -0.4131 9388TIP3 H289674 12.054 0.883 9.788 -1.0824 1.5254 -0.2165 9389TIP3 OH289675 3.697 6.608 0.572 0.3852 0.3035 -0.2980 9389TIP3 H189676 3.764 6.540 0.572 1.8949 1.7487 -0.3308 9389TIP3 H289677 3.745 6.690 0.562 -1.1633 1.6050 2.0381 9390TIP3 OH289678 10.457 7.295 9.469 0.0982 -0.3709 -0.2662 9390TIP3 H189679 10.534 7.321 9.520 -0.7638 0.7218 0.5135 9390TIP3 H289680 10.408 7.376 9.455 -1.0233 -1.0757 -0.5624 9391TIP3 OH289681 8.210 1.670 10.628 -0.7414 -0.5094 -0.1096 9391TIP3 H189682 8.182 1.752 10.589 -0.6578 -0.5073 -0.1644 9391TIP3 H289683 8.168 1.602 10.575 -0.9114 -0.5004 0.0122 9392TIP3 OH289684 11.600 1.783 9.867 0.0335 -0.0829 -0.2173 9392TIP3 H189685 11.636 1.724 9.933 1.3980 -0.9964 -1.7030 9392TIP3 H289686 11.510 1.754 9.855 0.5402 -1.6088 -0.5750 9393TIP3 OH289687 5.254 1.553 10.479 0.1277 -0.0934 -0.1973 9393TIP3 H189688 5.307 1.630 10.460 0.0062 0.1526 0.4271 9393TIP3 H289689 5.169 1.571 10.439 -0.5250 0.9570 1.5051 9394TIP3 OH289690 10.700 8.681 1.232 -0.3556 0.1998 0.2765 9394TIP3 H189691 10.610 8.650 1.233 -0.3438 -0.4231 -3.6291 9394TIP3 H289692 10.747 8.619 1.176 2.4277 0.8121 1.7375 9395TIP3 OH289693 4.974 6.954 10.996 0.0458 0.1076 -0.4342 9395TIP3 H189694 5.061 6.969 11.035 0.7139 1.5357 -2.3178 9395TIP3 H289695 4.938 7.041 10.983 -1.0346 -0.4129 -1.0523 9396TIP3 OH289696 8.266 1.024 9.570 0.3823 0.1230 0.0029 9396TIP3 H189697 8.212 1.101 9.584 1.4085 0.5956 1.6277 9396TIP3 H289698 8.287 0.993 9.658 0.3455 -1.7742 -0.6091 9397TIP3 OH289699 10.871 9.647 10.448 -0.0696 -0.1789 0.1122 9397TIP3 H189700 10.828 9.681 10.527 0.5605 -0.5171 0.6061 9397TIP3 H289701 10.963 9.636 10.473 0.0551 -0.6900 -0.5425 9398TIP3 OH289702 6.665 2.979 3.610 0.2985 0.1853 0.4396 9398TIP3 H189703 6.710 2.965 3.526 -1.5674 -1.0572 -0.4463 9398TIP3 H289704 6.718 2.931 3.674 -0.6544 -2.9376 -0.8991 9399TIP3 OH289705 1.283 11.836 3.198 0.4932 0.4845 0.0570 9399TIP3 H189706 1.345 11.899 3.234 0.6592 0.9342 -0.9611 9399TIP3 H289707 1.219 11.821 3.268 0.9127 1.1573 0.5922 9400TIP3 OH289708 6.827 1.884 1.676 0.0007 -0.2966 0.2774 9400TIP3 H189709 6.886 1.891 1.601 -1.5296 0.7215 -0.8888 9400TIP3 H289710 6.874 1.929 1.747 1.0459 -0.4176 -0.3096 9401TIP3 OH289711 2.809 3.464 2.468 -0.1157 -0.3421 0.1948 9401TIP3 H189712 2.812 3.560 2.467 -1.4776 -0.2274 -2.5316 9401TIP3 H289713 2.716 3.444 2.454 0.1066 -2.0766 1.0229 9402TIP3 OH289714 9.143 3.322 10.774 -0.6855 -0.2205 0.2269 9402TIP3 H189715 9.064 3.319 10.719 -0.0407 -0.3729 -0.7095 9402TIP3 H289716 9.109 3.327 10.864 -1.7701 -1.2814 -0.0898 9403TIP3 OH289717 2.783 11.520 10.587 -0.2387 0.1737 -0.6450 9403TIP3 H189718 2.727 11.496 10.660 -0.2176 -2.6132 -1.4222 9403TIP3 H289719 2.722 11.535 10.514 -0.1482 0.7842 -0.5992 9404TIP3 OH289720 9.075 4.728 9.810 -0.4373 0.1987 0.4712 9404TIP3 H189721 8.986 4.739 9.842 -0.8474 0.8783 -0.8097 9404TIP3 H289722 9.130 4.772 9.875 -1.0448 -0.0367 1.1532 9405TIP3 OH289723 2.401 8.115 10.192 0.0787 0.3826 -0.3731 9405TIP3 H189724 2.425 8.046 10.130 -0.4787 -0.2509 0.0998 9405TIP3 H289725 2.373 8.068 10.271 -1.8956 1.1035 -0.5953 9406TIP3 OH289726 8.973 9.865 1.135 0.3637 -0.7599 0.0436 9406TIP3 H189727 8.887 9.903 1.117 0.2142 -1.3205 -0.4644 9406TIP3 H289728 8.955 9.798 1.202 0.4629 -0.6420 0.1896 9407TIP3 OH289729 5.185 0.296 1.543 0.0239 -0.1059 0.3457 9407TIP3 H189730 5.104 0.268 1.586 0.0646 1.4118 1.4915 9407TIP3 H289731 5.255 0.259 1.597 0.0802 0.7879 0.8898 9408TIP3 OH289732 2.563 10.495 8.374 -0.3223 -0.3488 -0.8689 9408TIP3 H189733 2.557 10.589 8.392 -1.1464 -0.4888 -0.3668 9408TIP3 H289734 2.656 10.474 8.389 -0.1403 0.3780 -0.9609 9409TIP3 OH289735 0.375 5.516 9.872 -0.2374 -1.1548 -0.0081 9409TIP3 H189736 0.280 5.511 9.858 -0.4535 0.8560 0.4193 9409TIP3 H289737 0.385 5.549 9.961 0.9275 -2.3721 0.3595 9410TIP3 OH289738 0.261 10.390 1.976 0.3158 0.2998 0.1582 9410TIP3 H189739 0.196 10.376 1.908 0.8009 -0.0509 -0.2401 9410TIP3 H289740 0.279 10.484 1.973 0.1558 0.3229 -0.0322 9411TIP3 OH289741 7.265 0.521 0.464 -0.3559 -0.0522 0.2501 9411TIP3 H189742 7.263 0.515 0.560 0.7576 2.5024 0.5261 9411TIP3 H289743 7.353 0.554 0.445 0.2423 -2.5820 -1.8782 9412TIP3 OH289744 0.724 9.709 0.993 -0.4555 -0.1245 -0.2326 9412TIP3 H189745 0.697 9.737 0.906 -1.7494 -0.8347 -0.0835 9412TIP3 H289746 0.732 9.614 0.987 1.8171 0.0138 -0.1777 9413TIP3 OH289747 2.849 3.088 10.983 0.4133 0.3798 0.1542 9413TIP3 H189748 2.905 3.010 10.973 0.1236 0.2820 -0.8297 9413TIP3 H289749 2.909 3.161 10.968 0.1135 0.2496 -1.9449 9414TIP3 OH289750 9.786 5.377 2.966 0.2342 -0.1355 0.5009 9414TIP3 H189751 9.738 5.328 3.034 1.0126 -0.6150 0.7231 9414TIP3 H289752 9.794 5.315 2.894 2.6558 -0.9971 1.3896 9415TIP3 OH289753 0.569 6.039 1.318 -0.1621 -0.5880 0.7941 9415TIP3 H189754 0.563 6.090 1.399 0.5320 0.2058 0.3576 9415TIP3 H289755 0.570 5.948 1.348 -2.2805 -0.4225 1.5344 9416TIP3 OH289756 3.363 3.499 7.931 0.6962 0.4224 -0.2333 9416TIP3 H189757 3.357 3.434 8.002 -1.0841 0.9696 0.1750 9416TIP3 H289758 3.410 3.454 7.861 -1.2326 -1.6743 -0.2934 9417TIP3 OH289759 3.214 8.037 9.594 0.1077 -0.0088 -0.4390 9417TIP3 H189760 3.308 8.037 9.577 -0.0175 -0.2452 -1.1914 9417TIP3 H289761 3.200 8.111 9.654 0.8458 -0.3338 0.1506 9418TIP3 OH289762 11.241 9.723 9.273 0.0189 -0.0875 0.4358 9418TIP3 H189763 11.325 9.678 9.281 1.7819 3.1846 2.2601 9418TIP3 H289764 11.260 9.801 9.220 -2.1747 0.1850 -0.0587 9419TIP3 OH289765 10.486 2.267 7.938 -0.0697 -0.2779 0.4507 9419TIP3 H189766 10.490 2.236 8.028 0.4891 -2.3636 -0.2470 9419TIP3 H289767 10.393 2.281 7.920 -0.1640 0.3926 1.3914 9420TIP3 OH289768 10.243 8.799 1.483 0.0045 -0.8641 -0.1208 9420TIP3 H189769 10.274 8.886 1.458 -0.3739 -1.0471 -1.3027 9420TIP3 H289770 10.225 8.756 1.399 -2.2979 -1.1780 0.4632 9421TIP3 OH289771 0.284 7.546 8.460 -0.7742 0.0856 0.4532 9421TIP3 H189772 0.316 7.543 8.550 0.2920 -1.6671 0.0658 9421TIP3 H289773 0.342 7.487 8.412 -0.6756 1.7463 -1.6083 9422TIP3 OH289774 6.304 11.120 7.959 -0.7273 0.2416 0.0467 9422TIP3 H189775 6.332 11.180 8.028 0.6417 -0.1513 -0.1373 9422TIP3 H289776 6.210 11.137 7.949 -0.9971 0.2189 2.0894 9423TIP3 OH289777 8.043 5.672 0.031 -0.1928 -0.1950 0.7663 9423TIP3 H189778 7.993 5.716 0.100 -0.4111 0.3756 0.2576 9423TIP3 H289779 8.015 5.716 11.018 1.6502 0.6408 0.5418 9424TIP3 OH289780 10.928 8.318 9.960 0.2349 0.1533 0.1017 9424TIP3 H189781 10.868 8.303 10.034 0.4817 2.4438 0.8576 9424TIP3 H289782 10.883 8.384 9.906 -0.1793 -1.8454 -2.1560 9425TIP3 OH289783 5.177 0.462 3.097 0.5600 -0.6736 0.2964 9425TIP3 H189784 5.193 0.548 3.137 2.4132 -1.6249 1.7581 9425TIP3 H289785 5.157 0.482 3.005 -0.0513 1.3594 0.8229 9426TIP3 OH289786 4.080 10.122 8.091 -0.6439 0.1508 -0.2096 9426TIP3 H189787 4.171 10.150 8.102 0.5335 -2.7726 -1.5106 9426TIP3 H289788 4.057 10.149 8.003 -1.1397 1.0998 0.2038 9427TIP3 OH289789 3.617 6.508 9.612 -1.0678 -0.0357 -0.3947 9427TIP3 H189790 3.651 6.455 9.683 0.1287 -1.0193 -1.6666 9427TIP3 H289791 3.532 6.469 9.591 -0.0417 -1.7685 -1.5652 9428TIP3 OH289792 4.346 0.720 1.759 0.2614 -0.4228 0.1876 9428TIP3 H189793 4.304 0.805 1.773 -1.0748 -1.2112 1.2428 9428TIP3 H289794 4.331 0.672 1.840 0.9764 -1.6855 -0.3944 9429TIP3 OH289795 3.359 2.572 10.172 -0.2170 0.3440 0.2365 9429TIP3 H189796 3.361 2.583 10.267 -1.4159 -2.0193 0.6078 9429TIP3 H289797 3.445 2.604 10.142 0.6427 0.0674 2.2453 9430TIP3 OH289798 10.440 3.099 3.955 -0.4310 -0.7733 0.1706 9430TIP3 H189799 10.518 3.152 3.938 -0.4919 -0.0615 1.9694 9430TIP3 H289800 10.456 3.058 4.039 -1.9378 -0.7226 0.5086 9431TIP3 OH289801 6.397 3.540 3.459 0.0263 -0.7708 0.1324 9431TIP3 H189802 6.398 3.631 3.487 -2.5014 -0.1315 -1.5301 9431TIP3 H289803 6.345 3.494 3.525 0.4934 -0.8442 0.4576 9432TIP3 OH289804 1.892 2.049 2.172 -0.4492 0.5849 0.3433 9432TIP3 H189805 1.920 2.126 2.123 0.5612 -0.3395 -0.5653 9432TIP3 H289806 1.905 1.976 2.112 -1.8166 -0.2622 1.0354 9433TIP3 OH289807 0.278 3.967 0.632 0.2122 -0.1886 -0.2089 9433TIP3 H189808 0.253 3.880 0.662 -0.6422 -0.0816 -0.5863 9433TIP3 H289809 0.372 3.971 0.646 0.5259 -1.7522 -1.6644 9434TIP3 OH289810 8.165 11.867 8.755 0.0151 -0.3885 0.1026 9434TIP3 H189811 8.256 11.888 8.736 -0.5732 2.2047 -0.2958 9434TIP3 H289812 8.157 11.773 8.738 1.9565 -0.1684 -2.6450 9435TIP3 OH289813 0.267 1.872 9.220 -0.3643 -0.2330 -0.3101 9435TIP3 H189814 0.265 1.801 9.284 0.4592 0.0340 0.0302 9435TIP3 H289815 0.329 1.841 9.154 -0.1438 0.0891 -0.2534 9436TIP3 OH289816 2.977 4.456 10.725 0.2722 0.1463 -0.1341 9436TIP3 H189817 3.028 4.535 10.737 -0.0518 0.1026 1.8954 9436TIP3 H289818 2.898 4.470 10.778 0.7664 -1.9865 1.2762 9437TIP3 OH289819 1.483 0.496 10.461 -0.5239 0.2686 -0.3235 9437TIP3 H189820 1.422 0.425 10.479 -0.0010 -0.0259 0.2943 9437TIP3 H289821 1.487 0.546 10.542 -1.3710 1.3993 -0.9351 9438TIP3 OH289822 5.407 9.832 7.456 0.3799 0.0803 0.2659 9438TIP3 H189823 5.373 9.821 7.368 1.2581 -1.0381 0.0345 9438TIP3 H289824 5.361 9.908 7.491 -0.6702 -0.0417 -0.8073 9439TIP3 OH289825 9.743 10.249 10.546 -0.0732 -0.8217 0.3875 9439TIP3 H189826 9.661 10.298 10.541 0.3784 0.1035 1.7207 9439TIP3 H289827 9.742 10.194 10.468 -0.9482 0.7594 -0.7815 9440TIP3 OH289828 5.428 4.807 0.496 -0.0713 -0.4015 -0.6055 9440TIP3 H189829 5.455 4.731 0.444 0.8089 0.4689 -1.4598 9440TIP3 H289830 5.493 4.874 0.475 -0.6096 0.4622 0.4419 9441TIP3 OH289831 3.913 2.968 3.441 -0.0070 0.2444 0.0300 9441TIP3 H189832 3.894 2.974 3.534 -0.9467 -1.0959 -0.0294 9441TIP3 H289833 4.004 2.938 3.436 -0.2747 -0.6960 0.5599 9442TIP3 OH289834 9.862 10.829 7.831 0.1112 -0.3191 0.1523 9442TIP3 H189835 9.922 10.904 7.823 -0.5572 0.2145 0.0246 9442TIP3 H289836 9.792 10.847 7.768 -1.4606 0.3234 1.9796 9443TIP3 OH289837 11.078 3.133 2.215 -0.8569 -0.1560 -0.0612 9443TIP3 H189838 11.135 3.083 2.273 -2.2815 -2.2149 -0.3015 9443TIP3 H289839 11.041 3.202 2.270 1.4137 0.9423 0.2010 9444TIP3 OH289840 10.120 4.705 9.386 -0.2726 0.7013 -0.0519 9444TIP3 H189841 10.132 4.720 9.292 -0.5733 -0.1233 -0.2229 9444TIP3 H289842 10.190 4.757 9.427 0.2266 0.5983 -0.7529 9445TIP3 OH289843 1.006 5.577 3.230 -0.0386 0.1212 0.4503 9445TIP3 H189844 0.932 5.589 3.290 -1.7377 -1.4629 -1.2012 9445TIP3 H289845 1.078 5.549 3.287 -1.0156 0.5671 1.9823 9446TIP3 OH289846 0.916 11.061 10.172 -0.5728 0.2919 -0.5067 9446TIP3 H189847 0.942 10.968 10.174 -1.8750 -0.2051 3.6167 9446TIP3 H289848 0.999 11.109 10.173 0.1304 -0.8728 -0.9212 9447TIP3 OH289849 4.602 11.883 9.243 -0.3991 -0.2123 0.4034 9447TIP3 H189850 4.566 11.905 9.329 -0.5252 -0.1027 0.3233 9447TIP3 H289851 4.531 11.902 9.182 0.0457 0.7635 0.1602 9448TIP3 OH289852 3.370 6.560 1.178 -0.1054 -0.0530 -0.1594 9448TIP3 H189853 3.342 6.649 1.160 1.1826 0.1875 -1.1634 9448TIP3 H289854 3.440 6.569 1.242 0.9043 -0.1980 -1.2029 9449TIP3 OH289855 6.426 4.636 8.402 0.1824 -0.3365 0.3370 9449TIP3 H189856 6.405 4.542 8.406 3.2711 -1.1696 -0.1507 9449TIP3 H289857 6.492 4.648 8.471 0.3694 1.3174 -0.0915 9450TIP3 OH289858 8.424 1.915 10.492 0.2091 -0.2227 0.3081 9450TIP3 H189859 8.405 1.967 10.414 -0.7106 -2.2755 -0.9065 9450TIP3 H289860 8.396 1.827 10.470 0.2167 -0.9503 2.8798 9451TIP3 OH289861 5.160 3.265 0.818 -0.4358 -0.3411 0.5727 9451TIP3 H189862 5.210 3.329 0.767 -0.9748 1.1822 1.8662 9451TIP3 H289863 5.226 3.203 0.849 0.2671 0.1702 0.1332 9452TIP3 OH289864 4.404 0.401 7.984 0.4054 0.1980 -0.2751 9452TIP3 H189865 4.417 0.350 7.904 0.1633 -0.0071 -0.1838 9452TIP3 H289866 4.492 0.427 8.011 0.6088 -0.9976 0.2289 9453TIP3 OH289867 10.511 6.467 0.101 0.1522 -0.1847 0.1684 9453TIP3 H189868 10.511 6.412 0.022 1.3012 1.0878 -0.7537 9453TIP3 H289869 10.601 6.499 0.108 -0.4747 1.5860 0.6737 9454TIP3 OH289870 10.561 6.505 9.059 -0.6612 -0.1877 0.3158 9454TIP3 H189871 10.490 6.512 8.996 -0.2373 -0.3064 -0.1792 9454TIP3 H289872 10.532 6.437 9.120 -1.2138 0.1608 0.4387 9455TIP3 OH289873 8.120 11.208 0.555 0.3605 0.4618 0.2721 9455TIP3 H189874 8.120 11.302 0.536 2.3829 0.4516 0.0201 9455TIP3 H289875 8.142 11.202 0.648 2.3514 0.2249 -0.1742 9456TIP3 OH289876 6.223 4.892 0.634 -0.7350 -0.1957 -0.4630 9456TIP3 H189877 6.131 4.898 0.605 -1.3455 -0.4942 1.2813 9456TIP3 H289878 6.247 4.982 0.654 -0.4327 -0.0397 -1.4464 9457TIP3 OH289879 6.383 7.932 7.757 -0.4239 0.4097 -0.0115 9457TIP3 H189880 6.409 7.967 7.672 -1.1844 1.3182 0.1154 9457TIP3 H289881 6.431 7.984 7.821 0.7855 -0.8057 0.1339 9458TIP3 OH289882 12.023 12.125 0.628 0.6124 -0.0285 0.5412 9458TIP3 H189883 12.075 12.097 0.553 -0.1815 0.5874 -0.2642 9458TIP3 H289884 11.974 12.048 0.654 0.3838 -0.0731 -0.0114 9459TIP3 OH289885 1.275 11.783 7.518 -0.0286 -0.0212 -0.3503 9459TIP3 H189886 1.212 11.813 7.452 0.7823 0.4085 -0.9469 9459TIP3 H289887 1.309 11.863 7.557 0.0393 -0.2541 0.0761 9460TIP3 OH289888 4.570 1.851 1.556 0.0759 -0.2513 0.1235 9460TIP3 H189889 4.493 1.900 1.527 -0.8848 -1.3975 0.6279 9460TIP3 H289890 4.600 1.805 1.478 0.8055 0.8724 -0.2822 9461TIP3 OH289891 12.122 5.272 1.672 0.0361 -0.1485 0.3051 9461TIP3 H189892 12.120 5.207 1.601 0.0203 -0.1676 0.3227 9461TIP3 H289893 0.045 5.302 1.674 -0.1675 0.5433 -0.3427 9462TIP3 OH289894 6.096 1.712 0.591 -0.3919 -0.4160 0.2005 9462TIP3 H189895 6.038 1.726 0.516 -1.3095 -1.3250 0.7295 9462TIP3 H289896 6.171 1.665 0.554 0.5797 1.6746 -0.6932 9463TIP3 OH289897 4.272 8.275 7.977 0.2877 0.3665 -0.1964 9463TIP3 H189898 4.236 8.186 7.980 -2.5319 1.4121 1.4084 9463TIP3 H289899 4.351 8.271 8.032 0.8309 -1.3256 -1.0292 9464TIP3 OH289900 1.816 10.960 3.285 0.3787 -0.1308 -0.3827 9464TIP3 H189901 1.844 11.037 3.334 -1.5617 0.3679 0.0480 9464TIP3 H289902 1.769 10.907 3.350 1.1427 -1.3932 -0.8261 9465TIP3 OH289903 11.420 10.644 2.275 0.2555 0.3517 -0.3966 9465TIP3 H189904 11.330 10.612 2.272 0.6127 -0.6322 -0.9989 9465TIP3 H289905 11.441 10.661 2.183 0.5718 0.9139 -0.2224 9466TIP3 OH289906 10.111 8.122 3.339 -0.2357 0.5150 0.3003 9466TIP3 H189907 10.168 8.199 3.332 1.5836 -0.8188 -0.1477 9466TIP3 H289908 10.051 8.131 3.264 1.0547 0.6554 -0.7563 9467TIP3 OH289909 12.095 6.683 6.877 -0.0115 0.0723 0.0498 9467TIP3 H189910 12.113 6.762 6.929 -1.7756 -0.0563 0.9135 9467TIP3 H289911 0.004 6.628 6.891 -0.0824 0.3683 1.9294 9468TIP3 OH289912 5.162 11.129 1.718 -0.2820 0.8264 -0.4055 9468TIP3 H189913 5.247 11.150 1.757 -0.5648 0.0057 0.7056 9468TIP3 H289914 5.184 11.094 1.631 0.5871 -0.0452 0.1342 9469TIP3 OH289915 2.394 3.704 2.010 0.1943 -0.1455 0.2698 9469TIP3 H189916 2.468 3.763 1.994 0.2534 -0.0200 0.9601 9469TIP3 H289917 2.353 3.738 2.090 -0.1396 -0.6758 0.3294 9470TIP3 OH289918 6.704 11.953 9.887 -0.4992 -0.0360 0.2528 9470TIP3 H189919 6.765 11.889 9.923 2.3108 2.6280 0.6967 9470TIP3 H289920 6.715 11.945 9.792 -2.2834 -1.9723 0.1374 9471TIP3 OH289921 9.124 6.877 10.165 0.9789 0.2586 -0.7074 9471TIP3 H189922 9.120 6.852 10.073 -0.9600 -1.2560 -0.2795 9471TIP3 H289923 9.209 6.847 10.195 1.0138 -0.6180 -1.6391 9472TIP3 OH289924 1.628 7.279 2.713 -0.1485 0.0824 -0.0441 9472TIP3 H189925 1.649 7.354 2.768 0.7782 -0.2605 0.0863 9472TIP3 H289926 1.689 7.286 2.639 2.0860 -2.1420 1.4389 9473TIP3 OH289927 11.197 9.426 0.910 0.2229 -0.0151 0.9129 9473TIP3 H189928 11.287 9.447 0.884 1.4278 -1.5747 3.3867 9473TIP3 H289929 11.202 9.334 0.937 -2.5892 -0.7106 -0.5919 9474TIP3 OH289930 8.030 0.640 11.052 0.2394 0.1771 -0.3692 9474TIP3 H189931 8.090 0.654 0.058 1.0550 -1.2175 -0.7165 9474TIP3 H289932 7.943 0.655 0.021 0.2718 -3.7960 1.9486 9475TIP3 OH289933 4.459 10.628 8.727 -0.0855 0.2848 0.0797 9475TIP3 H189934 4.388 10.668 8.777 -1.5854 -1.9462 -0.1534 9475TIP3 H289935 4.418 10.594 8.648 1.3685 -0.4440 -0.4122 9476TIP3 OH289936 9.817 9.065 11.018 0.3304 0.0890 0.2843 9476TIP3 H189937 9.875 8.992 10.998 1.7101 0.4944 2.4968 9476TIP3 H289938 9.744 9.026 11.065 0.5078 -0.0025 0.4840 9477TIP3 OH289939 5.203 9.566 8.234 0.7348 -0.0378 0.0415 9477TIP3 H189940 5.218 9.498 8.168 1.8658 0.1795 0.0553 9477TIP3 H289941 5.192 9.647 8.184 1.5975 0.1280 0.1084 9478TIP3 OH289942 5.850 7.440 1.629 -0.5813 0.2738 0.0332 9478TIP3 H189943 5.805 7.518 1.658 0.1952 0.8643 -0.3172 9478TIP3 H289944 5.891 7.465 1.546 2.0707 0.4106 1.2728 9479TIP3 OH289945 0.079 5.912 0.859 -0.5130 -0.0768 -0.2029 9479TIP3 H189946 0.156 5.862 0.887 -1.2688 -0.6949 0.8326 9479TIP3 H289947 0.057 5.967 0.934 -0.9961 0.1982 -0.5412 9480TIP3 OH289948 10.276 3.107 8.685 -0.4366 -0.7773 0.1399 9480TIP3 H189949 10.189 3.067 8.691 -0.0488 -1.9996 -1.6319 9480TIP3 H289950 10.336 3.033 8.681 0.3435 -0.1135 -2.8148 9481TIP3 OH289951 6.910 5.074 9.632 -0.2244 -0.4230 0.2911 9481TIP3 H189952 6.903 5.030 9.547 -0.7951 -1.0492 0.6537 9481TIP3 H289953 6.968 5.017 9.683 0.3088 0.0733 0.2582 9482TIP3 OH289954 9.919 4.507 10.616 0.3200 -0.0037 0.6890 9482TIP3 H189955 9.972 4.475 10.543 -2.8365 0.2498 -1.9642 9482TIP3 H289956 9.934 4.602 10.616 -1.3582 0.3431 -1.3183 9483TIP3 OH289957 6.981 7.605 8.007 0.3945 -0.1626 -0.7964 9483TIP3 H189958 6.936 7.686 7.983 -1.5239 -1.1013 -0.5937 9483TIP3 H289959 6.911 7.548 8.038 2.0174 -1.0399 1.4741 9484TIP3 OH289960 2.010 11.957 7.097 -0.6015 0.0463 -0.2142 9484TIP3 H189961 2.101 11.950 7.128 -0.4859 -2.2318 -0.8598 9484TIP3 H289962 1.966 11.882 7.137 -2.0345 0.7093 -0.5062 9485TIP3 OH289963 2.109 11.764 3.659 0.3764 -0.5217 -0.1724 9485TIP3 H189964 2.197 11.801 3.663 -0.2766 1.2969 -1.3515 9485TIP3 H289965 2.080 11.760 3.750 1.5139 -0.7933 0.1945 9486TIP3 OH289966 10.766 6.370 8.911 0.1447 0.2808 0.3795 9486TIP3 H189967 10.702 6.427 8.954 -0.2753 0.1611 -0.0741 9486TIP3 H289968 10.800 6.315 8.982 -0.5007 0.1178 0.5706 9487TIP3 OH289969 3.892 8.366 10.964 0.2837 0.0726 -0.5242 9487TIP3 H189970 3.847 8.298 10.914 -0.2835 0.4124 -0.4852 9487TIP3 H289971 3.973 8.325 10.994 0.8360 -0.0205 -2.0578 9488TIP3 OH289972 9.949 10.577 7.865 0.2628 -0.3259 0.6950 9488TIP3 H189973 9.990 10.540 7.787 -2.7924 -0.0547 -1.2181 9488TIP3 H289974 9.912 10.660 7.836 1.0987 0.9921 3.1345 9489TIP3 OH289975 8.020 2.963 8.656 0.0587 0.1380 -0.6646 9489TIP3 H189976 8.085 2.931 8.594 1.8872 0.9236 0.7577 9489TIP3 H289977 7.940 2.913 8.636 1.3819 -1.6336 -1.7496 9490TIP3 OH289978 6.498 11.564 10.820 -0.1553 -0.4558 0.1684 9490TIP3 H189979 6.492 11.656 10.846 -3.3390 -0.9252 1.5328 9490TIP3 H289980 6.588 11.554 10.788 0.4018 3.0148 0.2582 9491TIP3 OH289981 8.817 7.464 9.921 -0.0396 -0.0126 0.3595 9491TIP3 H189982 8.809 7.511 9.838 0.8404 2.3824 1.5335 9491TIP3 H289983 8.861 7.382 9.898 0.5851 0.7843 -1.4986 9492TIP3 OH289984 8.687 0.835 10.576 -0.3015 -0.0253 0.2529 9492TIP3 H189985 8.681 0.746 10.611 1.3570 0.1273 1.0181 9492TIP3 H289986 8.597 0.868 10.578 -0.8035 -1.3628 0.7976 9493TIP3 OH289987 2.040 8.574 3.724 -0.4503 -0.2146 -0.7278 9493TIP3 H189988 1.964 8.523 3.754 0.2788 -0.6206 0.4683 9493TIP3 H289989 2.093 8.511 3.675 0.3174 -0.5802 0.5248 9494TIP3 OH289990 4.654 0.607 10.350 -0.2817 0.1318 0.1454 9494TIP3 H189991 4.566 0.589 10.385 -0.1558 -1.6591 -0.3598 9494TIP3 H289992 4.638 0.653 10.268 -0.6892 0.9121 0.6424 9495TIP3 OH289993 7.368 9.768 1.410 -0.1505 -0.3722 -0.1960 9495TIP3 H189994 7.294 9.824 1.433 -0.7240 -0.7986 -0.9337 9495TIP3 H289995 7.431 9.780 1.481 0.2197 2.0193 -0.8301 9496TIP3 OH289996 0.328 5.152 0.593 -0.1546 0.2047 0.5632 9496TIP3 H189997 0.267 5.185 0.659 -2.1865 1.5331 -1.7765 9496TIP3 H289998 0.291 5.182 0.510 1.1550 -3.0304 -1.3627 9497TIP3 OH289999 5.292 6.850 3.794 -0.7728 -0.5119 -0.4972 9497TIP3 H190000 5.266 6.835 3.884 -3.0719 -0.4584 -1.0990 9497TIP3 H290001 5.330 6.938 3.794 -2.1705 0.1122 0.1596 9498TIP3 OH290002 10.448 4.226 0.137 0.2441 0.5302 0.3685 9498TIP3 H190003 10.378 4.161 0.132 0.1282 0.6684 0.1816 9498TIP3 H290004 10.517 4.183 0.188 0.2616 0.1752 0.0529 9499TIP3 OH290005 1.206 6.557 7.703 -0.3659 -0.1926 0.4434 9499TIP3 H190006 1.214 6.579 7.796 -3.0257 -1.2708 1.0171 9499TIP3 H290007 1.176 6.638 7.662 1.2023 0.4008 0.4165 9500TIP3 OH290008 8.062 8.959 8.983 -0.8009 0.5655 0.7510 9500TIP3 H190009 8.088 8.872 9.013 2.0092 0.9657 -0.2363 9500TIP3 H290010 7.970 8.967 9.009 -0.6449 -1.9813 2.4070 9501TIP3 OH290011 11.214 5.094 10.016 -0.3818 -0.1992 -0.1139 9501TIP3 H190012 11.240 5.003 9.998 1.3661 0.0924 0.6938 9501TIP3 H290013 11.225 5.139 9.933 0.2283 -0.4251 -0.1607 9502TIP3 OH290014 10.122 8.152 3.655 -0.1580 -0.2867 0.3442 9502TIP3 H190015 10.040 8.150 3.605 -0.5889 0.0015 1.0222 9502TIP3 H290016 10.125 8.067 3.698 1.2262 -1.3662 -1.7143 9503TIP3 OH290017 8.439 2.031 0.789 -0.1973 0.1639 -0.5917 9503TIP3 H190018 8.345 2.036 0.809 -0.2737 0.6286 -1.0600 9503TIP3 H290019 8.480 2.094 0.848 -0.0926 -0.5660 0.1273 9504TIP3 OH290020 4.163 5.338 4.509 -0.4584 -0.2388 -0.3166 9504TIP3 H190021 4.130 5.427 4.504 1.5082 0.4796 -1.5239 9504TIP3 H290022 4.168 5.319 4.603 1.5315 1.9320 0.1102 9505TIP3 OH290023 10.540 8.496 2.562 0.0397 -0.7395 0.5676 9505TIP3 H190024 10.504 8.420 2.516 -1.0168 0.5280 -0.7981 9505TIP3 H290025 10.611 8.527 2.506 0.1275 -0.4098 0.8525 9506TIP3 OH290026 5.815 8.817 2.190 -0.3921 0.2764 0.2587 9506TIP3 H190027 5.794 8.804 2.098 -0.9646 0.8596 0.3034 9506TIP3 H290028 5.806 8.730 2.229 0.9634 -0.2108 -0.4327 9507TIP3 OH290029 1.192 6.740 2.132 -0.3957 0.2511 -0.2926 9507TIP3 H190030 1.187 6.657 2.084 -1.8151 0.3607 -0.3698 9507TIP3 H290031 1.169 6.806 2.066 1.3882 0.8114 -0.4146 9508TIP3 OH290032 10.055 4.082 7.879 -0.0846 0.6205 -0.1635 9508TIP3 H190033 9.997 4.154 7.902 -2.4104 -0.7624 -1.3716 9508TIP3 H290034 10.002 4.023 7.826 2.1731 -1.2207 -0.5793 9509TIP3 OH290035 0.084 10.590 10.512 -0.0510 -0.2191 0.1731 9509TIP3 H190036 0.169 10.625 10.484 0.6200 -2.0885 -0.2497 9509TIP3 H290037 0.020 10.649 10.474 1.0339 2.0211 1.5683 9510TIP3 OH290038 12.012 9.286 3.690 -0.8086 -0.4653 0.1760 9510TIP3 H190039 12.003 9.351 3.760 -1.0014 -1.6280 1.2623 9510TIP3 H290040 11.923 9.256 3.675 -0.6396 -0.9578 0.1561 9511TIP3 OH290041 7.556 6.267 2.054 -0.3449 0.5451 -0.3105 9511TIP3 H190042 7.539 6.190 2.000 1.0004 -0.5378 0.7525 9511TIP3 H290043 7.616 6.321 2.001 0.7142 -0.3543 -0.0501 9512TIP3 OH290044 1.566 7.406 9.537 0.0282 -0.0680 0.0263 9512TIP3 H190045 1.658 7.395 9.515 -0.1618 0.6611 -1.2256 9512TIP3 H290046 1.543 7.492 9.501 -0.7980 0.3844 1.5246 9513TIP3 OH290047 8.506 2.103 3.016 -0.2523 0.2732 -0.7147 9513TIP3 H190048 8.478 2.188 3.050 0.6879 0.8986 -1.4456 9513TIP3 H290049 8.565 2.069 3.083 -0.7266 0.1361 -0.3637 9514TIP3 OH290050 3.879 6.329 10.551 0.2194 0.1375 0.0573 9514TIP3 H190051 3.804 6.295 10.601 -0.2922 0.0598 -0.7441 9514TIP3 H290052 3.888 6.419 10.580 0.8201 -0.3065 1.3175 9515TIP3 OH290053 1.854 2.378 0.126 0.5588 -0.9426 -0.2858 9515TIP3 H190054 1.805 2.438 0.070 0.8840 -1.6558 -1.3680 9515TIP3 H290055 1.833 2.405 0.215 0.3461 0.4817 -0.7524 9516TIP3 OH290056 1.749 5.238 9.033 0.0847 -0.6645 0.2589 9516TIP3 H190057 1.783 5.167 9.086 -0.7024 -1.3566 -0.1440 9516TIP3 H290058 1.653 5.228 9.037 -0.1085 1.2030 1.3299 9517TIP3 OH290059 9.748 8.399 0.244 -0.0141 0.0753 -0.7286 9517TIP3 H190060 9.672 8.454 0.227 -0.0727 0.2808 0.1750 9517TIP3 H290061 9.799 8.447 0.310 -0.9651 -1.7369 1.4536 9518TIP3 OH290062 5.188 11.529 3.832 0.4771 0.1931 0.6127 9518TIP3 H190063 5.105 11.523 3.879 0.8832 -0.4533 1.2706 9518TIP3 H290064 5.253 11.497 3.895 1.1172 -0.0482 -0.1615 9519TIP3 OH290065 10.191 8.742 9.231 -1.0918 -0.0753 -0.1963 9519TIP3 H190066 10.276 8.729 9.189 -0.4185 1.1164 0.7053 9519TIP3 H290067 10.161 8.826 9.197 -1.6986 -0.2729 -0.1513 9520TIP3 OH290068 8.168 11.449 10.510 0.3786 -0.1034 0.2320 9520TIP3 H190069 8.198 11.515 10.571 0.0952 -0.0389 0.3025 9520TIP3 H290070 8.090 11.487 10.469 -0.3801 -0.7874 1.0011 9521TIP3 OH290071 4.653 7.075 8.652 0.5363 -0.1006 -0.1136 9521TIP3 H190072 4.703 7.137 8.705 -0.3446 2.2004 -1.8129 9521TIP3 H290073 4.718 7.030 8.598 0.9626 1.6513 -1.1133 9522TIP3 OH290074 7.762 5.505 0.155 -0.1327 0.0120 -0.2152 9522TIP3 H190075 7.812 5.425 0.139 0.2404 0.2851 -0.4358 9522TIP3 H290076 7.818 5.575 0.121 -1.2796 0.2103 -1.8239 9523TIP3 OH290077 7.910 12.114 8.950 0.0117 0.5391 -0.6476 9523TIP3 H190078 7.859 12.146 8.876 0.3211 0.8744 -0.7147 9523TIP3 H290079 7.919 0.021 9.008 -1.2555 -0.0148 0.3193 9524TIP3 OH290080 8.780 3.676 1.865 -0.1029 -0.1949 0.0911 9524TIP3 H190081 8.852 3.674 1.802 -1.0384 -0.2665 -1.0286 9524TIP3 H290082 8.779 3.766 1.897 -0.6928 0.3583 -1.3642 9525TIP3 OH290083 5.491 10.216 10.596 0.6762 -0.3490 -0.2320 9525TIP3 H190084 5.497 10.165 10.516 0.3397 -0.1922 -0.3560 9525TIP3 H290085 5.472 10.151 10.664 0.6449 -0.4417 -0.3286 9526TIP3 OH290086 2.018 2.206 2.973 -0.1008 -0.0059 -0.2494 9526TIP3 H190087 1.997 2.253 2.892 2.9746 0.1960 -1.0201 9526TIP3 H290088 2.036 2.275 3.037 -1.2586 -0.1832 0.3075 9527TIP3 OH290089 6.174 9.609 9.437 0.2375 -0.0082 -0.1488 9527TIP3 H190090 6.082 9.634 9.430 0.5229 1.7307 1.5410 9527TIP3 H290091 6.204 9.649 9.518 2.2201 -1.4598 -0.0819 9528TIP3 OH290092 2.750 5.062 10.844 0.5616 -0.4492 -0.0208 9528TIP3 H190093 2.762 5.061 10.749 -2.8665 -1.4586 -0.5679 9528TIP3 H290094 2.698 5.141 10.861 -0.3897 -1.2179 0.7575 9529TIP3 OH290095 11.656 1.304 8.348 -0.0412 0.3222 -0.3638 9529TIP3 H190096 11.644 1.333 8.439 -0.9687 2.1419 -1.0314 9529TIP3 H290097 11.692 1.380 8.303 3.3104 -1.4205 -0.9743 9530TIP3 OH290098 10.559 9.039 10.708 -0.5189 -0.1267 -0.2285 9530TIP3 H190099 10.496 8.974 10.678 -0.2762 -0.3732 -0.2079 9530TIP3 H290100 10.528 9.064 10.795 -0.5763 -0.2613 -0.2102 9531TIP3 OH290101 2.650 0.517 9.990 0.2946 0.2630 0.1262 9531TIP3 H190102 2.648 0.460 10.067 1.8710 -0.1471 -0.1034 9531TIP3 H290103 2.679 0.461 9.919 -2.5404 0.2740 -1.1628 9532TIP3 OH290104 4.940 3.832 8.993 0.1548 -0.3643 0.4710 9532TIP3 H190105 4.862 3.886 8.981 0.8778 0.1514 -3.0772 9532TIP3 H290106 4.906 3.746 9.019 -1.5780 -0.0125 -0.4861 9533TIP3 OH290107 11.173 2.027 0.006 0.6114 -0.0497 0.1352 9533TIP3 H190108 11.080 2.035 0.024 0.0141 1.5971 -2.8684 9533TIP3 H290109 11.214 2.098 0.054 -0.0369 0.6010 -0.2621 9534TIP3 OH290110 7.066 9.761 9.396 0.2178 0.4335 -0.5257 9534TIP3 H190111 7.134 9.712 9.441 -0.1284 -0.8028 -1.2884 9534TIP3 H290112 6.999 9.696 9.376 -1.8055 1.8390 1.3209 9535TIP3 OH290113 1.318 7.504 9.702 -0.3162 -0.4812 -0.5361 9535TIP3 H190114 1.362 7.455 9.634 1.5191 0.5220 -0.1255 9535TIP3 H290115 1.375 7.496 9.779 -0.8598 0.8186 0.0369 9536TIP3 OH290116 6.412 10.553 4.032 0.4509 0.4959 -0.3102 9536TIP3 H190117 6.397 10.515 3.946 -0.1439 -0.0656 0.0336 9536TIP3 H290118 6.389 10.483 4.094 -0.8755 1.4693 0.3489 9537TIP3 OH290119 3.664 6.109 8.124 -0.3012 0.5448 0.7062 9537TIP3 H190120 3.622 6.041 8.177 0.3531 -1.5458 -1.3058 9537TIP3 H290121 3.602 6.128 8.054 0.8598 -0.5014 -0.6686 9538TIP3 OH290122 1.767 1.169 10.449 -0.7364 0.3396 -0.1715 9538TIP3 H190123 1.781 1.241 10.510 -0.5420 -0.0978 0.3128 9538TIP3 H290124 1.814 1.195 10.370 -1.2625 1.0548 -0.2473 9539TIP3 OH290125 7.349 8.131 10.151 0.1323 0.0996 -0.0573 9539TIP3 H190126 7.347 8.149 10.245 -0.7167 -1.3318 0.2269 9539TIP3 H290127 7.424 8.181 10.119 -0.0261 1.2506 1.2271 9540TIP3 OH290128 5.254 3.257 9.786 -0.1782 0.1829 -0.1937 9540TIP3 H190129 5.286 3.229 9.872 -0.3650 0.5207 -0.0117 9540TIP3 H290130 5.222 3.177 9.745 2.7677 -0.6094 -1.2368 9541TIP3 OH290131 1.866 6.555 8.268 0.3868 -0.5568 0.2394 9541TIP3 H190132 1.818 6.496 8.325 0.6405 -1.4433 -0.4490 9541TIP3 H290133 1.856 6.519 8.180 1.5324 -0.2530 -0.0450 9542TIP3 OH290134 3.060 6.989 3.203 -0.3724 0.1438 0.2003 9542TIP3 H190135 3.135 6.933 3.221 0.5303 0.9456 -0.8965 9542TIP3 H290136 3.098 7.070 3.168 -1.7177 0.7858 0.1478 9543TIP3 OH290137 0.032 10.920 2.359 -0.1035 -0.5136 0.0897 9543TIP3 H190138 12.153 10.912 2.441 -0.4497 -1.0521 -0.1490 9543TIP3 H290139 0.096 10.848 2.361 2.0876 1.3305 1.2550 9544TIP3 OH290140 3.213 11.992 1.937 0.3818 -0.3127 -0.2421 9544TIP3 H190141 3.262 11.934 1.995 2.9855 -0.5119 -2.4292 9544TIP3 H290142 3.207 12.074 1.986 1.3428 -0.8400 0.8175 9545TIP3 OH290143 3.146 2.391 10.135 0.1650 -0.3583 -0.1512 9545TIP3 H190144 3.083 2.411 10.204 0.4377 -2.2813 0.7252 9545TIP3 H290145 3.224 2.442 10.159 0.7180 -1.9913 1.7911 9546TIP3 OH290146 1.560 3.735 2.640 -0.2971 -0.5056 -0.4547 9546TIP3 H190147 1.471 3.767 2.633 0.5426 1.9241 -0.8512 9546TIP3 H290148 1.569 3.708 2.732 -1.6096 -1.5141 -0.5840 9547TIP3 OH290149 11.388 10.911 10.627 -0.2145 0.0786 -0.2314 9547TIP3 H190150 11.389 10.995 10.581 0.8988 0.4587 0.4727 9547TIP3 H290151 11.414 10.932 10.717 -0.1953 -0.9761 0.0182 9548TIP3 OH290152 1.969 11.850 1.163 0.6240 -0.2339 0.0336 9548TIP3 H190153 2.013 11.933 1.180 -0.8467 0.7504 -0.7733 9548TIP3 H290154 1.922 11.831 1.244 -0.9610 0.9886 -0.5541 9549TIP3 OH290155 9.804 4.733 2.448 0.1844 -1.0699 -0.2955 9549TIP3 H190156 9.746 4.787 2.394 0.3922 -1.7371 -1.2072 9549TIP3 H290157 9.750 4.658 2.473 0.6140 -1.6475 -1.0702 9550TIP3 OH290158 6.787 5.104 2.854 -0.0106 0.0865 -0.1607 9550TIP3 H190159 6.865 5.070 2.896 0.1253 0.7259 0.1267 9550TIP3 H290160 6.776 5.050 2.776 0.2271 -0.5554 0.2418 9551TIP3 OH290161 6.091 1.987 9.079 -0.0440 -0.0283 0.4933 9551TIP3 H190162 6.060 1.947 9.161 -2.7112 0.1406 -0.3210 9551TIP3 H290163 6.070 1.921 9.012 1.2030 0.2399 -0.1724 9552TIP3 OH290164 11.241 6.353 1.242 0.3957 -0.1623 0.5456 9552TIP3 H190165 11.198 6.392 1.319 1.7011 0.3446 1.0551 9552TIP3 H290166 11.177 6.362 1.172 -0.2013 0.8947 1.1921 9553TIP3 OH290167 1.285 9.171 9.301 -0.0783 0.2962 0.0405 9553TIP3 H190168 1.272 9.112 9.376 -2.0175 0.2985 -0.2346 9553TIP3 H290169 1.244 9.253 9.329 -0.7365 0.3289 -0.9753 9554TIP3 OH290170 3.057 11.280 8.946 -0.6461 0.9288 -0.4441 9554TIP3 H190171 2.985 11.220 8.968 1.9114 -2.2008 0.1601 9554TIP3 H290172 3.091 11.308 9.031 -0.1388 1.0830 -0.6950 9555TIP3 OH290173 10.661 0.644 1.075 -0.5467 0.2566 0.1442 9555TIP3 H190174 10.694 0.710 1.014 -2.5148 0.5088 -0.7289 9555TIP3 H290175 10.593 0.597 1.025 -0.5905 -1.0857 1.3995 9556TIP3 OH290176 6.460 11.065 0.643 -0.0371 -0.4626 0.0152 9556TIP3 H190177 6.435 11.156 0.626 -0.3353 -0.6392 -0.5267 9556TIP3 H290178 6.433 11.049 0.734 -1.1529 -0.3919 -0.2887 9557TIP3 OH290179 6.458 7.943 2.271 -0.3610 -0.3836 0.1548 9557TIP3 H190180 6.394 7.875 2.250 -2.2032 0.9850 1.1103 9557TIP3 H290181 6.533 7.923 2.215 -1.3193 -2.4493 -0.5017 9558TIP3 OH290182 11.354 9.345 10.810 0.0563 -0.0217 0.3871 9558TIP3 H190183 11.295 9.324 10.738 1.2395 -0.8177 -0.3943 9558TIP3 H290184 11.438 9.364 10.766 1.1435 -1.7576 1.5968 9559TIP3 OH290185 10.466 4.678 10.192 0.1325 0.1113 0.2666 9559TIP3 H190186 10.561 4.676 10.206 0.3887 -0.9363 -1.3557 9559TIP3 H290187 10.453 4.748 10.128 -0.0153 -0.6244 -0.5199 9560TIP3 OH290188 2.390 3.073 1.845 -0.5597 0.5258 -0.0898 9560TIP3 H190189 2.295 3.081 1.838 -0.6520 -0.4920 -0.1533 9560TIP3 H290190 2.422 3.163 1.842 -1.4908 0.8557 -0.5465 9561TIP3 OH290191 7.837 8.309 10.960 0.1684 0.2359 -1.1187 9561TIP3 H190192 7.766 8.259 10.999 -0.4452 0.7596 -1.5568 9561TIP3 H290193 7.849 8.272 10.873 2.2826 -1.6832 -0.1190 9562TIP3 OH290194 10.783 5.410 10.625 0.8896 0.1642 -0.1565 9562TIP3 H190195 10.706 5.375 10.579 -0.1563 0.3299 1.4121 9562TIP3 H290196 10.748 5.451 10.703 2.5835 0.3538 0.5455 9563TIP3 OH290197 6.783 9.842 9.617 -0.3486 0.0807 0.4909 9563TIP3 H190198 6.812 9.751 9.612 -0.2281 0.1791 -1.0220 9563TIP3 H290199 6.796 9.876 9.529 -3.4818 0.6347 0.1344 9564TIP3 OH290200 5.504 4.914 0.148 -0.2077 -0.1717 0.1301 9564TIP3 H190201 5.522 4.936 0.240 -0.6324 1.2436 -0.1045 9564TIP3 H290202 5.410 4.926 0.139 -0.6367 -2.8475 0.1254 9565TIP3 OH290203 5.206 4.003 9.994 0.6642 0.7927 0.1131 9565TIP3 H190204 5.226 3.912 9.972 0.4070 0.8698 -0.4610 9565TIP3 H290205 5.291 4.042 10.016 0.8939 0.6400 -0.4960 9566TIP3 OH290206 11.928 9.432 8.096 -0.1045 -0.0372 -0.0765 9566TIP3 H190207 12.001 9.483 8.061 0.4746 -1.1266 -0.4939 9566TIP3 H290208 11.952 9.416 8.187 0.5301 -0.9766 -0.3928 9567TIP3 OH290209 11.501 3.311 7.228 0.2104 0.2126 -0.0290 9567TIP3 H190210 11.532 3.374 7.294 0.0389 -1.0755 1.3137 9567TIP3 H290211 11.574 3.251 7.217 0.4188 0.6871 -1.4142 9568TIP3 OH290212 11.721 11.196 1.191 0.5549 -0.8227 -0.0800 9568TIP3 H190213 11.693 11.127 1.131 1.8680 -2.0807 0.6795 9568TIP3 H290214 11.801 11.161 1.231 -0.7361 -0.4657 3.1100 9569TIP3 OH290215 0.866 4.766 7.343 0.0745 -0.1313 0.0100 9569TIP3 H190216 0.952 4.809 7.342 0.1384 -0.2613 -0.4664 9569TIP3 H290217 0.869 4.704 7.270 0.2462 -1.4753 1.1007 9570TIP3 OH290218 1.735 7.320 10.360 0.1249 0.4775 0.2765 9570TIP3 H190219 1.828 7.312 10.380 0.6933 0.6205 -2.0455 9570TIP3 H290220 1.717 7.247 10.301 -0.9036 1.1700 -0.3021 9571TIP3 OH290221 9.470 1.111 9.098 -0.2726 0.0772 1.0970 9571TIP3 H190222 9.534 1.180 9.079 1.8942 -2.0891 0.1285 9571TIP3 H290223 9.480 1.094 9.191 2.0500 -1.5464 0.6187 9572TIP3 OH290224 7.699 2.969 1.594 -0.0690 -0.4195 -0.1301 9572TIP3 H190225 7.731 2.941 1.509 1.2831 2.5017 -0.7040 9572TIP3 H290226 7.668 2.889 1.636 3.1041 -2.6899 -1.6896 9573TIP3 OH290227 9.865 7.258 2.872 -0.2693 0.1970 0.5711 9573TIP3 H190228 9.863 7.302 2.957 0.4356 -0.9884 1.2261 9573TIP3 H290229 9.779 7.218 2.864 0.4615 -1.8644 1.9704 9574TIP3 OH290230 5.135 10.996 7.933 0.8020 0.7656 0.1536 9574TIP3 H190231 5.195 10.948 7.990 1.5581 -1.6080 -2.4140 9574TIP3 H290232 5.115 10.935 7.862 -2.8375 2.2993 -0.3751 9575TIP3 OH290233 7.366 7.791 0.887 -0.3417 0.2828 -0.0167 9575TIP3 H190234 7.446 7.741 0.871 -0.9958 -1.1410 1.0316 9575TIP3 H290235 7.398 7.879 0.908 0.7544 0.9034 -3.5912 9576TIP3 OH290236 6.844 1.833 8.324 0.1418 -0.0826 0.5462 9576TIP3 H190237 6.870 1.898 8.389 0.1056 0.5830 -0.0895 9576TIP3 H290238 6.756 1.861 8.296 -0.1686 -0.8068 0.7738 9577TIP3 OH290239 2.230 9.287 9.344 0.3911 -0.2594 -0.4436 9577TIP3 H190240 2.268 9.223 9.404 0.4171 -1.6004 -1.8159 9577TIP3 H290241 2.291 9.290 9.270 0.0096 0.7992 -0.7348 9578TIP3 OH290242 7.727 0.934 0.430 0.0344 -0.3651 0.1694 9578TIP3 H190243 7.746 0.949 0.523 1.2206 -2.3604 0.3168 9578TIP3 H290244 7.813 0.920 0.390 -0.4911 0.0262 -1.1639 9579TIP3 OH290245 6.229 0.628 9.183 0.0669 0.0660 -0.1152 9579TIP3 H190246 6.251 0.684 9.258 1.1533 -1.7138 0.9743 9579TIP3 H290247 6.136 0.606 9.196 0.0880 0.2491 0.3645 9580TIP3 OH290248 5.417 11.183 2.019 0.6107 0.0152 0.2372 9580TIP3 H190249 5.423 11.205 1.926 1.4261 0.5900 0.4170 9580TIP3 H290250 5.327 11.204 2.043 0.8659 1.4978 -0.0296 9581TIP3 OH290251 7.411 0.184 3.994 -0.1883 -0.0204 0.0520 9581TIP3 H190252 7.339 0.136 3.954 -1.6095 1.2571 0.9901 9581TIP3 H290253 7.375 0.221 4.075 1.8314 -0.2523 1.1397 9582TIP3 OH290254 9.373 8.501 8.198 -0.4454 -0.2091 0.4447 9582TIP3 H190255 9.300 8.508 8.136 -0.4260 -1.4498 0.2497 9582TIP3 H290256 9.433 8.438 8.157 1.2350 1.5108 0.1358 9583TIP3 OH290257 11.449 7.523 10.321 0.5636 -0.6968 0.4324 9583TIP3 H190258 11.474 7.566 10.402 0.1154 0.5987 -0.0977 9583TIP3 H290259 11.513 7.555 10.256 0.4367 -1.1004 0.1010 9584TIP3 OH290260 8.472 1.156 1.620 -0.0485 -0.0900 0.5694 9584TIP3 H190261 8.429 1.162 1.535 -1.4127 -0.5532 1.1919 9584TIP3 H290262 8.528 1.079 1.614 -1.5726 -1.2486 0.6683 9585TIP3 OH290263 3.131 5.383 0.158 0.0813 0.1016 -0.0914 9585TIP3 H190264 3.129 5.360 0.251 -0.7281 0.4094 -0.0283 9585TIP3 H290265 3.104 5.302 0.113 -1.2482 0.4369 0.0498 9586TIP3 OH290266 9.737 6.343 1.088 0.2684 0.5383 0.0659 9586TIP3 H190267 9.654 6.388 1.071 0.4817 1.0176 0.2832 9586TIP3 H290268 9.719 6.287 1.164 -0.1670 -0.2190 -0.5734 9587TIP3 OH290269 4.201 12.001 1.389 -0.9594 0.5474 -0.5254 9587TIP3 H190270 4.290 11.980 1.418 -0.8496 1.1831 -0.3816 9587TIP3 H290271 4.165 12.055 1.459 -1.5933 -0.0209 -0.4120 9588TIP3 OH290272 11.959 6.904 3.039 -0.2665 0.2788 -0.8784 9588TIP3 H190273 11.959 6.848 2.961 -1.6971 0.8514 -1.3111 9588TIP3 H290274 11.931 6.846 3.109 2.3081 -0.5960 -0.4560 9589TIP3 OH290275 8.641 3.499 9.482 0.1042 0.9391 -0.1385 9589TIP3 H190276 8.714 3.476 9.426 0.3691 -1.7719 1.1640 9589TIP3 H290277 8.677 3.565 9.542 0.9371 0.9364 -0.6157 9590TIP3 OH290278 4.559 4.158 3.321 -0.0260 0.5759 -1.3443 9590TIP3 H190279 4.639 4.202 3.293 0.3492 1.0879 0.4078 9590TIP3 H290280 4.512 4.223 3.373 -0.0323 -0.6623 0.3126 9591TIP3 OH290281 9.448 1.035 9.798 -0.1440 0.4964 0.5685 9591TIP3 H190282 9.423 1.125 9.775 0.0496 -0.1599 -2.7494 9591TIP3 H290283 9.369 0.996 9.835 -0.5035 1.7485 1.1576 9592TIP3 OH290284 9.209 8.078 8.389 -0.3852 0.7279 0.6341 9592TIP3 H190285 9.275 8.141 8.360 -0.8969 2.3203 2.6947 9592TIP3 H290286 9.134 8.095 8.332 0.8937 -1.1733 -1.8056 9593TIP3 OH290287 0.134 1.301 2.157 -0.2058 -0.2584 -0.1385 9593TIP3 H190288 0.222 1.330 2.180 -0.2712 -0.1822 0.0217 9593TIP3 H290289 0.094 1.377 2.114 -0.1982 -0.2881 -0.1982 9594TIP3 OH290290 9.362 7.917 2.002 -0.0659 0.8881 -0.1940 9594TIP3 H190291 9.326 8.006 2.006 2.3761 1.9346 0.3303 9594TIP3 H290292 9.373 7.891 2.093 -0.7812 0.0034 -0.3445 9595TIP3 OH290293 4.170 4.457 4.622 0.7738 -0.1169 0.3314 9595TIP3 H190294 4.139 4.386 4.566 -2.1986 1.9435 -0.8826 9595TIP3 H290295 4.243 4.496 4.574 1.5973 -1.4857 0.4130 9596TIP3 OH290296 11.656 10.296 2.705 0.4360 -0.0013 0.1905 9596TIP3 H190297 11.671 10.237 2.631 -0.7236 1.5081 -1.3338 9596TIP3 H290298 11.608 10.370 2.667 0.3781 1.1413 2.3452 9597TIP3 OH290299 0.383 5.877 0.295 -0.0210 0.0082 0.6547 9597TIP3 H190300 0.380 5.931 0.217 -0.1381 0.7043 1.1381 9597TIP3 H290301 0.407 5.790 0.263 3.4444 0.9980 0.2145 9598TIP3 OH290302 4.827 9.326 7.752 0.0959 0.0290 -0.1545 9598TIP3 H190303 4.733 9.343 7.752 -0.0014 -0.4068 1.2718 9598TIP3 H290304 4.842 9.275 7.672 -0.8881 0.0218 -0.3453 9599TIP3 OH290305 4.688 0.839 0.722 -0.5337 -0.3896 0.2165 9599TIP3 H190306 4.630 0.771 0.755 -0.0871 0.2609 2.4876 9599TIP3 H290307 4.746 0.859 0.795 -0.2040 1.9636 -0.6098 9600TIP3 OH290308 7.145 2.090 1.098 -0.2586 0.1362 0.1950 9600TIP3 H190309 7.186 2.006 1.119 -0.8831 -0.5331 -1.1351 9600TIP3 H290310 7.132 2.088 1.003 -2.0369 0.9131 0.3690 9601TIP3 OH290311 6.947 5.384 10.590 -0.3070 -0.1178 -0.1287 9601TIP3 H190312 6.922 5.359 10.501 0.1726 -0.6430 -0.1274 9601TIP3 H290313 7.022 5.327 10.610 -0.4772 -0.0770 0.6508 9602TIP3 OH290314 7.835 4.178 2.152 0.3685 -0.4207 0.2939 9602TIP3 H190315 7.752 4.148 2.115 -0.4356 0.9857 0.8771 9602TIP3 H290316 7.894 4.103 2.141 -0.5359 -0.9497 -1.4704 9603TIP3 OH290317 5.654 1.677 1.365 0.4374 0.0528 -0.1273 9603TIP3 H190318 5.694 1.730 1.297 -0.1822 0.9175 0.1521 9603TIP3 H290319 5.698 1.592 1.360 2.2334 0.9268 0.1228 9604TIP3 OH290320 11.206 2.523 3.386 -0.2412 -0.1812 0.4312 9604TIP3 H190321 11.257 2.482 3.316 -2.3460 -1.7301 -0.3063 9604TIP3 H290322 11.165 2.450 3.432 0.6743 0.8416 3.0290 9605TIP3 OH290323 0.183 8.519 10.004 -1.1777 -0.5685 -0.2817 9605TIP3 H190324 0.118 8.554 9.943 -0.2710 -1.2084 -1.6845 9605TIP3 H290325 0.137 8.451 10.053 -0.7870 -3.8462 -3.9595 9606TIP3 OH290326 3.752 9.456 9.945 -0.0800 -0.0810 0.0954 9606TIP3 H190327 3.667 9.441 9.986 -0.1090 -1.3294 -0.3782 9606TIP3 H290328 3.738 9.532 9.888 -0.3235 0.9681 1.5212 9607TIP3 OH290329 7.498 0.455 9.876 0.5563 0.5872 0.0781 9607TIP3 H190330 7.412 0.417 9.858 0.9289 0.1106 -0.7936 9607TIP3 H290331 7.559 0.382 9.863 1.1428 1.0653 0.0893 9608TIP3 OH290332 0.510 6.593 0.985 -0.0298 -0.0204 0.0218 9608TIP3 H190333 0.419 6.622 0.990 0.2242 0.6672 0.9585 9608TIP3 H290334 0.525 6.578 0.892 -0.9550 0.3401 -0.2019 9609TIP3 OH290335 10.459 0.462 0.939 0.3459 0.1535 -0.7606 9609TIP3 H190336 10.379 0.515 0.945 0.4718 0.7248 -3.0107 9609TIP3 H290337 10.470 0.424 1.026 -0.2310 3.1247 0.7489 9610TIP3 OH290338 2.926 10.520 1.113 -0.1301 0.2900 0.0479 9610TIP3 H190339 2.925 10.449 1.048 0.1205 1.2027 -0.9734 9610TIP3 H290340 3.018 10.540 1.124 -0.0135 -1.0814 2.0985 9611TIP3 OH290341 8.388 4.084 9.761 0.1354 0.3148 0.1255 9611TIP3 H190342 8.387 4.166 9.712 1.6934 1.7784 2.3203 9611TIP3 H290343 8.297 4.056 9.766 -0.3022 1.3646 -1.5149 9612TIP3 OH290344 10.670 5.521 0.695 -0.4533 -0.0441 0.7018 9612TIP3 H190345 10.721 5.463 0.638 0.1213 -0.2206 1.3814 9612TIP3 H290346 10.627 5.582 0.635 -0.5601 -0.7778 0.0230 9613TIP3 OH290347 1.230 9.321 10.005 0.0485 0.6418 0.1942 9613TIP3 H190348 1.296 9.380 9.970 0.6609 -0.1122 0.0608 9613TIP3 H290349 1.277 9.240 10.025 -0.6121 0.4675 1.1551 9614TIP3 OH290350 5.695 7.561 2.222 -0.0164 -0.2211 -0.1973 9614TIP3 H190351 5.747 7.637 2.198 -0.2036 -0.1971 -0.5374 9614TIP3 H290352 5.723 7.493 2.160 -0.5453 -0.1430 -0.5347 9615TIP3 OH290353 1.402 0.496 9.678 -0.0185 -0.9119 -0.3524 9615TIP3 H190354 1.404 0.540 9.593 2.2312 0.1098 0.1430 9615TIP3 H290355 1.397 0.567 9.742 1.9986 -1.4135 0.4287 9616TIP3 OH290356 6.076 9.370 9.179 -0.5933 -0.1332 -0.4552 9616TIP3 H190357 6.037 9.451 9.213 -1.1198 -1.0147 1.1148 9616TIP3 H290358 6.128 9.399 9.104 -0.9785 1.6240 -0.0987 9617TIP3 OH290359 5.897 3.395 10.499 -0.0115 0.2257 0.3970 9617TIP3 H190360 5.862 3.306 10.491 0.0268 0.1404 1.1203 9617TIP3 H290361 5.823 3.448 10.530 -0.9480 1.1211 -2.9538 9618TIP3 OH290362 5.970 10.982 3.797 -0.5848 -0.3772 -0.0355 9618TIP3 H190363 5.907 10.973 3.868 -1.8032 0.7981 -0.9209 9618TIP3 H290364 5.917 10.994 3.719 0.7268 1.0146 -0.7591 9619TIP3 OH290365 11.410 0.829 11.038 -0.5274 0.2063 -0.0982 9619TIP3 H190366 11.475 0.874 0.024 0.8049 1.9448 -2.9310 9619TIP3 H290367 11.462 0.784 10.971 -2.1441 -0.9438 -0.6279 9620TIP3 OH290368 0.290 7.436 1.705 0.3430 0.1112 0.0973 9620TIP3 H190369 0.243 7.518 1.688 -0.0573 0.0668 0.9179 9620TIP3 H290370 0.320 7.445 1.796 1.2702 -0.1825 -0.1748 9621TIP3 OH290371 9.381 0.568 2.219 0.6023 -0.6243 0.3910 9621TIP3 H190372 9.331 0.649 2.232 0.8313 -0.4353 0.0908 9621TIP3 H290373 9.473 0.596 2.219 0.6369 -0.6374 -1.4263 9622TIP3 OH290374 9.077 5.993 0.586 -0.0907 -0.7446 0.1061 9622TIP3 H190375 9.149 5.931 0.598 0.2232 -0.0122 2.4794 9622TIP3 H290376 9.015 5.971 0.655 -0.6711 0.6221 0.0484 9623TIP3 OH290377 6.541 1.066 3.605 -0.4409 -0.1284 -0.3013 9623TIP3 H190378 6.629 1.087 3.636 -0.3504 -0.3331 -0.4166 9623TIP3 H290379 6.485 1.132 3.646 -0.4957 -1.0815 1.2693 9624TIP3 OH290380 5.750 9.348 3.992 0.1377 0.5621 -0.2341 9624TIP3 H190381 5.745 9.256 3.964 0.6816 0.3860 0.2238 9624TIP3 H290382 5.693 9.352 4.069 -0.8235 0.8923 -0.9336 9625TIP3 OH290383 2.126 6.105 10.322 0.1296 -0.1238 -0.0517 9625TIP3 H190384 2.137 6.013 10.298 -0.7231 -0.2045 -0.1538 9625TIP3 H290385 2.153 6.153 10.243 0.4663 -0.2834 -0.0383 9626TIP3 OH290386 5.268 2.336 7.846 -0.2710 0.0511 0.0977 9626TIP3 H190387 5.342 2.308 7.899 -1.1216 -0.8954 0.8181 9626TIP3 H290388 5.195 2.282 7.876 -0.7340 -0.6986 -2.2030 9627TIP3 OH290389 8.764 4.693 2.420 -0.0192 0.3659 -0.2627 9627TIP3 H190390 8.682 4.652 2.446 0.2981 -1.0489 -1.3186 9627TIP3 H290391 8.746 4.731 2.334 0.0639 1.3107 0.1204 9628TIP3 OH290392 9.953 7.763 8.809 0.2549 0.0145 -0.0447 9628TIP3 H190393 9.983 7.840 8.858 1.2633 -0.7543 0.5952 9628TIP3 H290394 9.977 7.689 8.864 -0.7906 -0.7643 -0.6081 9629TIP3 OH290395 11.292 6.591 0.377 -0.3338 0.0194 -0.2530 9629TIP3 H190396 11.322 6.680 0.358 0.5353 -0.0461 0.7421 9629TIP3 H290397 11.232 6.602 0.451 -2.4294 0.0773 -1.8346 9630TIP3 OH290398 8.821 1.467 3.256 0.2916 0.0146 -0.9077 9630TIP3 H190399 8.877 1.437 3.328 0.8102 0.2060 -1.2319 9630TIP3 H290400 8.804 1.389 3.204 -1.5142 -0.5066 0.3582 9631TIP3 OH290401 7.532 11.241 1.883 -0.0743 -0.1468 0.8377 9631TIP3 H190402 7.445 11.205 1.866 -0.0244 -0.6840 1.6606 9631TIP3 H290403 7.554 11.211 1.971 0.8125 0.2553 0.7692 9632TIP3 OH290404 11.553 7.935 7.614 -0.5184 0.3789 0.7519 9632TIP3 H190405 11.569 7.856 7.666 0.0278 -1.2230 -1.7192 9632TIP3 H290406 11.475 7.914 7.563 -0.2333 1.3492 -0.1074 9633TIP3 OH290407 12.123 9.701 2.674 -0.1138 0.0281 -0.7410 9633TIP3 H190408 12.050 9.763 2.684 0.4421 0.3805 1.8765 9633TIP3 H290409 0.025 9.739 2.728 1.6356 -0.8752 -2.2991 9634TIP3 OH290410 0.997 5.361 11.027 0.0402 -0.3444 -0.3075 9634TIP3 H190411 0.993 5.413 10.947 -2.8746 -2.6397 -1.8492 9634TIP3 H290412 0.931 5.400 0.016 -0.0769 -0.6026 -0.2679 9635TIP3 OH290413 9.654 3.794 1.611 0.8071 0.2315 0.3728 9635TIP3 H190414 9.590 3.723 1.602 -1.3983 2.2217 -0.6860 9635TIP3 H290415 9.707 3.788 1.531 1.2566 -0.7157 0.7145 9636TIP3 OH290416 7.416 1.778 1.757 0.3671 0.0918 -0.0201 9636TIP3 H190417 7.412 1.722 1.679 1.2414 0.0754 -0.0669 9636TIP3 H290418 7.366 1.730 1.823 -2.4104 1.1887 -1.1766 9637TIP3 OH290419 1.505 7.374 9.861 -0.5559 0.3527 0.2284 9637TIP3 H190420 1.517 7.279 9.856 1.8082 0.3092 3.5813 9637TIP3 H290421 1.587 7.410 9.826 -0.1787 1.0210 1.7438 9638TIP3 OH290422 7.501 2.031 1.804 0.1372 -0.2933 0.4104 9638TIP3 H190423 7.557 2.054 1.730 -1.1494 -0.4489 -0.6530 9638TIP3 H290424 7.481 1.938 1.790 -1.1703 -0.0050 0.1941 9639TIP3 OH290425 11.097 0.122 7.735 -0.4491 0.3898 0.0025 9639TIP3 H190426 11.171 0.161 7.782 1.2856 -2.1687 -0.3797 9639TIP3 H290427 11.101 0.161 7.647 -2.1004 3.2128 1.0495 9640TIP3 OH290428 8.386 6.923 1.035 0.0075 0.1889 0.2695 9640TIP3 H190429 8.440 6.927 0.956 1.4558 -0.8750 1.1556 9640TIP3 H290430 8.347 7.010 1.041 -0.0007 0.3467 -1.5025 9641TIP3 OH290431 4.211 3.625 9.544 0.1255 0.1284 -0.2307 9641TIP3 H190432 4.248 3.685 9.609 -0.1475 0.7854 -0.6697 9641TIP3 H290433 4.190 3.546 9.594 -0.5516 0.8026 0.5787 9642TIP3 OH290434 7.690 7.428 7.866 0.6779 -0.3643 -0.4122 9642TIP3 H190435 7.694 7.352 7.924 1.1114 0.7786 1.1030 9642TIP3 H290436 7.615 7.479 7.898 0.8128 0.2034 -0.9733 9643TIP3 OH290437 7.047 7.629 1.685 -0.2274 -0.0489 0.1830 9643TIP3 H190438 7.121 7.690 1.682 -1.6720 1.7543 -0.4690 9643TIP3 H290439 6.984 7.669 1.745 -0.1966 -2.2026 1.7732 9644TIP3 OH290440 10.610 9.522 11.039 0.5488 -0.1429 0.2129 9644TIP3 H190441 10.651 9.596 10.994 -0.4061 0.1893 -0.1506 9644TIP3 H290442 10.653 9.445 11.004 0.5195 0.1734 -0.5288 9645TIP3 OH290443 8.183 12.075 8.925 -0.1718 0.0037 -0.1388 9645TIP3 H190444 8.093 12.083 8.955 -0.1298 0.4904 -0.1330 9645TIP3 H290445 8.183 11.998 8.869 -0.7824 0.4884 -0.8219 9646TIP3 OH290446 1.034 1.505 1.933 -0.8000 0.1150 0.6515 9646TIP3 H190447 0.944 1.521 1.959 -0.9711 -0.4572 0.4269 9646TIP3 H290448 1.028 1.476 1.842 -0.2780 1.3333 0.2128 9647TIP3 OH290449 9.263 3.618 3.980 0.9526 0.4330 0.2000 9647TIP3 H190450 9.358 3.629 3.974 0.9328 2.2471 2.1126 9647TIP3 H290451 9.229 3.659 3.900 1.7528 -0.1428 -0.4508 9648TIP3 OH290452 10.547 2.778 10.845 0.0093 -0.4144 -0.6506 9648TIP3 H190453 10.501 2.721 10.784 1.0563 -1.1734 -0.7428 9648TIP3 H290454 10.552 2.728 10.926 -1.9433 0.8239 0.3287 9649TIP3 OH290455 2.582 0.509 7.409 0.4023 -0.4618 0.3280 9649TIP3 H190456 2.497 0.495 7.452 -0.7514 -0.5922 -1.8612 9649TIP3 H290457 2.599 0.428 7.362 0.9779 0.1219 -0.5000 9650TIP3 OH290458 11.077 1.449 2.178 0.1031 -0.0013 -0.4416 9650TIP3 H190459 11.158 1.406 2.150 -0.3165 -0.0288 -1.6653 9650TIP3 H290460 11.088 1.540 2.151 -0.1247 0.0803 -0.2673 9651TIP3 OH290461 4.399 11.794 10.728 -0.0896 -0.2542 -1.0034 9651TIP3 H190462 4.332 11.737 10.766 0.7630 -0.7959 -0.2850 9651TIP3 H290463 4.414 11.760 10.640 -0.3431 -0.4870 -0.9565 9652TIP3 OH290464 11.053 0.365 10.384 -0.4145 0.2991 0.1300 9652TIP3 H190465 11.085 0.398 10.300 0.3750 -0.1356 0.2490 9652TIP3 H290466 11.012 0.281 10.364 -0.0347 0.0928 0.2012 9653TIP3 OH290467 0.812 12.103 1.286 0.3895 0.1109 -0.5751 9653TIP3 H190468 0.886 12.119 1.226 -1.1890 -2.1317 -3.3654 9653TIP3 H290469 0.740 12.154 1.248 -0.5997 -1.1975 -0.5148 9654TIP3 OH290470 7.402 4.659 0.909 0.3130 -0.2931 0.2497 9654TIP3 H190471 7.470 4.718 0.939 0.7358 -0.5733 -0.1441 9654TIP3 H290472 7.321 4.710 0.915 0.6852 0.3547 -0.1807 9655TIP3 OH290473 5.492 4.975 10.116 -0.0018 -0.3364 0.7255 9655TIP3 H190474 5.403 4.956 10.145 -0.5452 0.2496 -0.4629 9655TIP3 H290475 5.499 5.070 10.119 -0.4641 -0.1306 -1.9255 9656TIP3 OH290476 5.512 1.041 3.428 -0.2775 0.4028 -0.0079 9656TIP3 H190477 5.577 1.069 3.363 -2.6842 1.6403 -2.0997 9656TIP3 H290478 5.438 1.101 3.414 -1.5878 -0.4408 2.7439 9657TIP3 OH290479 4.059 11.318 3.335 0.0213 0.3085 0.2591 9657TIP3 H190480 4.044 11.382 3.405 2.2560 -1.7641 2.8535 9657TIP3 H290481 4.151 11.328 3.313 -0.0781 -0.7345 -0.7174 9658TIP3 OH290482 8.679 3.576 1.327 0.3724 0.2602 -0.2474 9658TIP3 H190483 8.599 3.617 1.360 1.1441 1.3643 0.3022 9658TIP3 H290484 8.649 3.522 1.253 -0.7980 1.1695 -0.4750 9659TIP3 OH290485 1.961 1.452 9.411 -0.2610 0.6228 0.2559 9659TIP3 H190486 1.891 1.508 9.377 0.1025 1.4468 0.8297 9659TIP3 H290487 2.024 1.446 9.340 -0.2315 1.0644 0.2443 9660TIP3 OH290488 3.106 11.049 2.282 -0.1951 -0.2912 0.1277 9660TIP3 H190489 3.059 11.122 2.242 -0.2249 -0.2014 0.3243 9660TIP3 H290490 3.182 11.089 2.325 0.3710 -0.5040 -0.6588 9661TIP3 OH290491 3.317 4.694 3.760 0.3718 -0.0270 0.1261 9661TIP3 H190492 3.336 4.601 3.746 -0.9256 -0.3820 0.5342 9661TIP3 H290493 3.294 4.727 3.674 -0.2788 -0.3802 0.1550 9662TIP3 OH290494 6.381 9.076 1.890 0.1346 -0.2680 0.1743 9662TIP3 H190495 6.286 9.087 1.885 0.0923 -0.4373 0.6087 9662TIP3 H290496 6.411 9.143 1.950 0.2975 -0.1907 0.0101 9663TIP3 OH290497 10.942 2.709 8.551 0.2814 -0.1252 0.4445 9663TIP3 H190498 10.916 2.710 8.459 -1.0597 -0.0997 0.8142 9663TIP3 H290499 10.892 2.638 8.590 -0.0873 0.6551 1.4214 9664TIP3 OH290500 11.893 1.114 8.907 -0.4430 -0.1078 -0.3802 9664TIP3 H190501 11.857 1.131 8.820 -0.4754 -0.8639 -0.5205 9664TIP3 H290502 11.960 1.047 8.892 -0.2321 -0.0152 0.1385 9665TIP3 OH290503 2.426 8.964 7.694 0.4330 0.3406 -0.1343 9665TIP3 H190504 2.459 8.897 7.754 -0.1518 0.5994 0.4937 9665TIP3 H290505 2.399 8.915 7.616 0.7539 -0.0599 0.0068 9666TIP3 OH290506 5.934 9.402 0.058 -0.2432 0.0228 -0.9370 9666TIP3 H190507 5.989 9.399 11.047 -1.8408 -1.3173 -2.0654 9666TIP3 H290508 5.981 9.349 0.122 1.0195 1.0244 -0.9927 9667TIP3 OH290509 0.245 10.241 1.498 1.0280 -0.2108 0.0899 9667TIP3 H190510 0.259 10.294 1.420 1.1849 1.2229 1.0661 9667TIP3 H290511 0.199 10.298 1.558 -1.2811 -2.0427 0.2148 9668TIP3 OH290512 3.868 6.360 9.996 0.0189 -0.4927 -0.6627 9668TIP3 H190513 3.853 6.338 10.088 -0.2076 0.8291 -0.3567 9668TIP3 H290514 3.924 6.437 9.999 1.1009 -1.2060 -1.6840 9669TIP3 OH290515 11.326 2.665 9.423 -0.2696 -0.5033 -0.3038 9669TIP3 H190516 11.317 2.734 9.489 -0.4631 -0.5994 -0.2300 9669TIP3 H290517 11.265 2.688 9.354 -0.7953 -0.9346 0.0087 9670TIP3 OH290518 1.231 5.317 0.068 0.2464 -0.2109 -0.5097 9670TIP3 H190519 1.139 5.322 0.042 0.2513 -0.5502 -0.6005 9670TIP3 H290520 1.229 5.329 0.163 -0.0341 -1.5730 -0.3216 9671TIP3 OH290521 7.448 10.567 0.063 0.3225 0.2948 0.0893 9671TIP3 H190522 7.376 10.578 0.125 1.6059 0.6230 1.5710 9671TIP3 H290523 7.478 10.478 0.077 -2.0818 -1.2177 -3.1537 9672TIP3 OH290524 4.503 10.592 11.022 -0.3240 -0.0595 0.3388 9672TIP3 H190525 4.507 10.683 10.993 2.1247 1.2073 3.9056 9672TIP3 H290526 4.554 10.544 10.957 0.8661 1.6783 -0.0827 9673TIP3 OH290527 1.079 5.935 8.024 0.0075 0.1952 0.2778 9673TIP3 H190528 1.125 5.911 8.104 -0.0930 -2.1110 -0.2752 9673TIP3 H290529 0.986 5.929 8.047 -0.0206 0.1012 0.1413 9674TIP3 OH290530 0.696 2.031 7.631 0.1643 0.4205 0.0251 9674TIP3 H190531 0.786 2.049 7.603 0.0041 -0.8276 -1.4760 9674TIP3 H290532 0.649 2.015 7.549 -0.5343 -2.7711 0.9168 9675TIP3 OH290533 5.429 8.607 7.210 -0.4970 -0.1697 -0.0318 9675TIP3 H190534 5.345 8.571 7.239 0.9231 -1.5837 2.6848 9675TIP3 H290535 5.489 8.532 7.212 1.9087 1.6152 2.9121 9676TIP3 OH290536 7.619 4.835 2.046 0.4228 -0.0450 -0.2693 9676TIP3 H190537 7.574 4.896 2.105 1.4203 -1.8891 2.6734 9676TIP3 H290538 7.576 4.751 2.062 1.5586 -0.8520 -1.2736 9677TIP3 OH290539 10.200 10.132 1.087 0.1613 -0.4805 -0.4524 9677TIP3 H190540 10.148 10.082 1.024 -0.3191 -1.6842 0.8341 9677TIP3 H290541 10.136 10.190 1.130 0.5358 0.5419 -1.2425 9678TIP3 OH290542 3.411 1.228 9.108 0.5362 0.3769 -0.0965 9678TIP3 H190543 3.349 1.175 9.157 -0.7535 0.3993 -1.6540 9678TIP3 H290544 3.466 1.269 9.176 0.5015 -1.5938 1.2009 9679TIP3 OH290545 3.850 11.055 3.735 0.7177 -0.3437 -0.3972 9679TIP3 H190546 3.900 11.111 3.795 2.2699 -0.8496 -1.1530 9679TIP3 H290547 3.894 10.969 3.741 0.7298 -0.4833 -2.0051 9680TIP3 OH290548 0.716 0.928 3.421 -0.1517 0.3764 -0.3565 9680TIP3 H190549 0.748 0.935 3.511 -0.6807 -0.4693 -0.0926 9680TIP3 H290550 0.631 0.884 3.429 0.4482 -1.0588 -1.3745 9681TIP3 OH290551 8.833 7.273 10.352 -0.5111 0.1051 -0.1429 9681TIP3 H190552 8.815 7.183 10.325 2.0154 -0.6637 0.4376 9681TIP3 H290553 8.791 7.282 10.437 0.9117 -1.2412 0.7276 9682TIP3 OH290554 11.186 7.989 6.762 0.1067 0.2196 -0.1300 9682TIP3 H190555 11.186 7.905 6.716 -0.1538 -0.8961 1.8044 9682TIP3 H290556 11.278 8.015 6.765 0.5098 -1.1984 1.2470 9683TIP3 OH290557 1.256 9.042 0.835 0.8132 -0.0048 0.0670 9683TIP3 H190558 1.266 9.114 0.772 -1.0865 -0.5848 -0.9529 9683TIP3 H290559 1.188 8.986 0.798 2.7663 -2.8090 0.4110 9684TIP3 OH290560 4.750 1.741 10.426 0.3331 -0.4156 -0.4573 9684TIP3 H190561 4.746 1.653 10.388 -0.2387 -0.3017 -0.6775 9684TIP3 H290562 4.660 1.773 10.420 0.6105 0.3296 -0.7314 9685TIP3 OH290563 9.411 9.406 1.720 0.3645 0.4823 -0.2549 9685TIP3 H190564 9.483 9.352 1.753 0.7392 1.4146 0.5232 9685TIP3 H290565 9.450 9.493 1.709 -0.9766 1.3814 1.6116 9686TIP3 OH290566 6.208 9.010 7.841 -0.2288 -0.5394 0.0653 9686TIP3 H190567 6.251 8.932 7.878 0.2111 0.0005 0.7063 9686TIP3 H290568 6.177 8.981 7.755 -0.0524 -1.4207 0.2864 9687TIP3 OH290569 0.039 4.714 10.623 -0.1789 -0.1871 0.7251 9687TIP3 H190570 0.079 4.682 10.704 -1.2530 -1.3770 0.7967 9687TIP3 H290571 12.153 4.642 10.592 0.2025 0.2540 -1.0675 9688TIP3 OH290572 9.510 1.456 9.420 -0.8828 -0.4814 -0.2876 9688TIP3 H190573 9.463 1.436 9.339 0.4809 -2.0676 -0.7320 9688TIP3 H290574 9.474 1.395 9.484 -3.8598 2.4405 1.1903 9689TIP3 OH290575 10.049 11.428 2.189 0.2605 -0.0954 -0.1927 9689TIP3 H190576 10.135 11.459 2.160 0.4078 -0.3906 -0.0681 9689TIP3 H290577 10.019 11.496 2.250 0.5439 -0.1496 0.0069 9690TIP3 OH290578 10.145 2.388 9.999 0.1157 0.0480 -0.3164 9690TIP3 H190579 10.218 2.346 9.954 0.6185 0.2457 0.3014 9690TIP3 H290580 10.138 2.475 9.959 -0.3381 -0.2739 -0.9620 9691TIP3 OH290581 10.988 8.685 7.353 0.2725 -0.4514 -0.0817 9691TIP3 H190582 10.943 8.603 7.332 0.2403 -0.8195 1.3151 9691TIP3 H290583 10.947 8.714 7.435 -0.6912 1.7127 -1.2550 9692TIP3 OH290584 1.731 4.220 10.100 -0.3475 0.0807 0.0566 9692TIP3 H190585 1.747 4.126 10.099 2.0178 0.4256 -0.1354 9692TIP3 H290586 1.727 4.243 10.193 1.2412 0.0787 0.1415 9693TIP3 OH290587 4.752 8.286 9.226 -0.5996 0.1986 0.2320 9693TIP3 H190588 4.765 8.338 9.146 -2.5173 1.4848 0.6794 9693TIP3 H290589 4.671 8.238 9.209 -0.4551 -0.3241 1.0153 9694TIP3 OH290590 11.150 10.260 2.669 -0.5514 -0.3059 0.7011 9694TIP3 H190591 11.188 10.234 2.753 1.2170 -1.2723 -0.3101 9694TIP3 H290592 11.111 10.179 2.635 0.9755 -0.6048 -0.4671 9695TIP3 OH290593 1.486 0.255 2.071 0.1980 -0.9236 0.4685 9695TIP3 H190594 1.497 0.334 2.125 -1.1387 -0.8126 0.6154 9695TIP3 H290595 1.398 0.264 2.033 0.0333 -2.3257 0.4664 9696TIP3 OH290596 11.907 5.947 0.445 0.5249 0.3932 -0.0518 9696TIP3 H190597 11.959 5.985 0.516 -0.7507 -1.8251 2.2379 9696TIP3 H290598 11.965 5.882 0.404 0.3053 -0.5431 1.0757 9697TIP3 OH290599 7.210 7.593 0.786 0.2265 0.3738 -0.0373 9697TIP3 H190600 7.251 7.678 0.804 -2.4347 2.0651 -1.2749 9697TIP3 H290601 7.128 7.615 0.742 -0.9759 -2.8552 0.3112 9698TIP3 OH290602 8.485 11.951 2.204 0.0140 -0.1684 0.4100 9698TIP3 H190603 8.452 11.912 2.123 -0.2762 2.1465 -0.6837 9698TIP3 H290604 8.552 11.890 2.234 -0.3149 -1.4181 -1.2292 9699TIP3 OH290605 1.407 5.174 9.375 -0.4405 0.2753 -0.4706 9699TIP3 H190606 1.321 5.194 9.412 0.0685 0.9483 0.3718 9699TIP3 H290607 1.448 5.116 9.439 -0.2915 -0.0975 -0.9015 9700TIP3 OH290608 2.670 0.167 0.462 -0.1414 0.2929 0.2997 9700TIP3 H190609 2.670 0.072 0.447 0.6409 0.3182 0.0622 9700TIP3 H290610 2.715 0.203 0.386 -3.1009 1.1684 -1.1675 9701TIP3 OH290611 8.472 4.931 9.639 -0.2380 0.2877 -0.1664 9701TIP3 H190612 8.510 4.900 9.556 1.1084 0.1707 0.4715 9701TIP3 H290613 8.456 4.850 9.689 -0.6093 0.3837 -0.1299 9702TIP3 OH290614 11.367 10.966 9.126 0.3219 0.6622 -0.1727 9702TIP3 H190615 11.435 10.964 9.194 -0.8307 0.3689 1.0234 9702TIP3 H290616 11.414 10.983 9.045 1.6922 1.5135 0.7679 9703TIP3 OH290617 0.888 5.909 2.459 0.2175 0.3294 -0.1791 9703TIP3 H190618 0.929 5.990 2.429 0.3123 -0.7163 -3.1663 9703TIP3 H290619 0.796 5.916 2.433 0.0069 -0.1664 0.3773 9704TIP3 OH290620 7.492 11.953 2.855 0.5456 -0.4304 0.0623 9704TIP3 H190621 7.419 12.013 2.844 1.2329 0.6219 1.0884 9704TIP3 H290622 7.527 11.940 2.766 0.3419 0.6293 -0.1754 9705TIP3 OH290623 11.230 11.762 0.375 -0.5582 -0.2683 0.5770 9705TIP3 H190624 11.170 11.691 0.356 0.3158 -0.9539 0.2937 9705TIP3 H290625 11.215 11.826 0.305 -0.8576 -0.4927 0.4378 9706TIP3 OH290626 11.166 0.494 1.652 -0.4829 0.0347 -0.4389 9706TIP3 H190627 11.111 0.543 1.714 -0.2289 0.9838 -0.9312 9706TIP3 H290628 11.197 0.419 1.702 -1.8768 -0.2997 -0.0244 9707TIP3 OH290629 2.430 10.439 0.461 0.6551 -0.4201 -0.1103 9707TIP3 H190630 2.367 10.492 0.412 0.7345 -1.3586 -1.2616 9707TIP3 H290631 2.503 10.498 0.478 -0.4881 0.6766 1.2124 9708TIP3 OH290632 6.991 7.673 1.079 -0.0669 0.3293 0.0678 9708TIP3 H190633 7.043 7.595 1.058 -1.9894 -1.4098 1.4225 9708TIP3 H290634 7.033 7.708 1.158 -0.9713 -1.1727 1.2664 9709TIP3 OH290635 8.496 11.105 2.517 -0.2304 -0.4297 0.1760 9709TIP3 H190636 8.565 11.149 2.565 1.2645 1.2143 -3.1514 9709TIP3 H290637 8.420 11.164 2.523 -0.0153 -0.1767 0.4001 9710TIP3 OH290638 4.720 2.803 0.494 1.1415 -0.1510 0.2865 9710TIP3 H190639 4.710 2.708 0.486 -1.6444 0.0612 0.2315 9710TIP3 H290640 4.730 2.834 0.404 0.5096 -0.2856 0.1650 9711TIP3 OH290641 4.251 7.982 9.410 1.3480 0.2022 0.3870 9711TIP3 H190642 4.161 8.000 9.435 1.3040 0.0832 0.3158 9711TIP3 H290643 4.246 7.958 9.318 1.3475 -0.6085 0.5907 9712TIP3 OH290644 2.024 2.045 9.029 0.0722 0.2180 -0.3003 9712TIP3 H190645 2.045 1.952 9.038 -0.7030 0.0306 -0.3456 9712TIP3 H290646 2.001 2.073 9.117 -0.9706 0.0402 -0.5108 9713TIP3 OH290647 7.740 11.318 3.030 0.1446 0.3888 0.4086 9713TIP3 H190648 7.765 11.401 3.071 -2.4732 1.5925 -0.2088 9713TIP3 H290649 7.651 11.302 3.062 -0.0803 -1.2361 -0.9230 9714TIP3 OH290650 0.039 7.224 7.969 -0.0057 -0.0931 -0.3064 9714TIP3 H190651 0.064 7.266 8.052 0.8477 0.1896 -0.6921 9714TIP3 H290652 0.095 7.147 7.964 -0.0866 -0.1333 -0.5984 9715TIP3 OH290653 1.318 4.892 1.384 1.0754 -0.2672 -0.3064 9715TIP3 H190654 1.285 4.819 1.330 -0.9159 -0.2683 0.8058 9715TIP3 H290655 1.385 4.852 1.439 0.0655 -1.2987 0.2339 9716TIP3 OH290656 7.587 6.966 11.011 -0.1743 -0.0450 -0.2622 9716TIP3 H190657 7.599 6.978 0.038 -3.0644 -3.5409 0.7861 9716TIP3 H290658 7.523 7.032 10.987 0.5262 0.8305 0.2026 9717TIP3 OH290659 3.508 8.588 2.750 -0.2334 0.3316 -0.1833 9717TIP3 H190660 3.427 8.553 2.713 -0.8747 0.7807 0.7535 9717TIP3 H290661 3.549 8.635 2.677 -1.0965 0.5680 -0.5340 9718TIP3 OH290662 3.801 8.640 10.530 0.1512 0.3150 -0.1767 9718TIP3 H190663 3.877 8.594 10.565 -0.6214 -0.4271 0.5758 9718TIP3 H290664 3.830 8.673 10.445 1.4130 0.3445 0.2439 9719TIP3 OH290665 0.420 11.611 3.206 0.5807 0.1720 -0.6505 9719TIP3 H190666 0.413 11.539 3.144 0.6343 0.2211 -0.7143 9719TIP3 H290667 0.493 11.664 3.173 0.7038 0.1173 -0.4623 9720TIP3 OH290668 7.063 9.898 2.111 -0.5255 0.2540 0.3669 9720TIP3 H190669 7.055 9.846 2.192 -0.0094 0.7416 0.7437 9720TIP3 H290670 7.133 9.855 2.062 1.4822 1.8242 1.6891 9721TIP3 OH290671 10.632 8.133 2.279 0.6661 1.0793 0.4464 9721TIP3 H190672 10.557 8.102 2.228 0.8802 -0.6681 1.1152 9721TIP3 H290673 10.664 8.209 2.231 -0.8771 1.2077 -0.4378 9722TIP3 OH290674 6.751 10.572 3.745 0.4674 -0.7528 -0.1884 9722TIP3 H190675 6.672 10.517 3.741 1.4652 -2.1729 -3.3067 9722TIP3 H290676 6.717 10.660 3.764 -1.6488 -1.6232 0.4384 9723TIP3 OH290677 10.381 11.238 0.650 -0.6661 -0.0743 -0.1732 9723TIP3 H190678 10.448 11.248 0.718 -1.2194 -1.6249 0.6619 9723TIP3 H290679 10.397 11.151 0.614 -1.2532 0.1784 -1.0656 9724TIP3 OH290680 2.790 1.063 9.526 0.0920 -0.2006 0.5653 9724TIP3 H190681 2.865 1.093 9.578 0.6037 -0.7507 0.1581 9724TIP3 H290682 2.806 0.970 9.512 0.7811 0.2031 -1.8454 9725TIP3 OH290683 0.459 10.034 10.216 -0.5490 -0.2798 0.2802 9725TIP3 H190684 0.547 10.000 10.226 0.3695 1.7943 -0.1560 9725TIP3 H290685 0.470 10.129 10.214 -2.9382 0.1246 1.6481 9726TIP3 OH290686 5.253 8.716 2.127 0.0907 -0.7832 0.3728 9726TIP3 H190687 5.214 8.628 2.129 0.0505 -0.7662 1.6376 9726TIP3 H290688 5.207 8.761 2.057 -1.3175 -1.1626 1.0100 9727TIP3 OH290689 3.075 6.087 9.419 0.2033 0.0525 -0.0645 9727TIP3 H190690 3.003 6.030 9.393 1.2663 -1.6808 0.6069 9727TIP3 H290691 3.084 6.074 9.513 1.5066 0.0702 -0.1645 9728TIP3 OH290692 7.024 9.377 7.245 0.2069 -0.2892 -0.4922 9728TIP3 H190693 7.020 9.402 7.153 -1.1792 -0.9109 -0.6356 9728TIP3 H290694 6.932 9.362 7.269 0.4177 0.8610 1.2709 9729TIP3 OH290695 8.935 2.395 8.048 0.1785 0.4212 -0.0795 9729TIP3 H190696 8.972 2.430 8.129 0.6976 -2.4337 1.0299 9729TIP3 H290697 9.009 2.395 7.987 0.2613 0.8732 0.0151 9730TIP3 OH290698 1.089 9.755 8.685 0.1203 0.3008 0.3842 9730TIP3 H190699 1.074 9.681 8.744 0.1734 -0.3766 -0.4341 9730TIP3 H290700 1.042 9.828 8.725 -1.6334 -0.6693 0.1733 9731TIP3 OH290701 3.080 5.934 10.285 -0.2598 -0.0081 0.1271 9731TIP3 H190702 2.997 5.982 10.285 -0.7671 -0.8647 -0.0236 9731TIP3 H290703 3.055 5.843 10.304 0.3175 -0.8050 -2.5495 9732TIP3 OH290704 9.269 3.962 0.355 0.3445 0.3587 -0.1939 9732TIP3 H190705 9.332 4.008 0.410 1.4290 0.7407 -1.6831 9732TIP3 H290706 9.234 4.030 0.297 -0.3984 -0.1113 -0.2981 9733TIP3 OH290707 0.013 1.592 2.126 0.6480 0.1160 -0.7771 9733TIP3 H190708 12.091 1.579 2.096 0.0768 0.5397 0.6671 9733TIP3 H290709 0.060 1.618 2.047 0.1933 -2.8812 -2.1897 9734TIP3 OH290710 11.820 9.318 1.509 0.0354 -0.4355 0.8064 9734TIP3 H190711 11.811 9.399 1.559 1.3612 -0.5073 1.1992 9734TIP3 H290712 11.795 9.249 1.571 1.3811 -0.5005 1.3130 9735TIP3 OH290713 3.822 1.221 1.736 -0.1951 0.5694 -0.1081 9735TIP3 H190714 3.737 1.181 1.717 -0.2091 0.5212 0.0468 9735TIP3 H290715 3.816 1.243 1.829 0.1346 0.1346 0.0200 9736TIP3 OH290716 9.751 6.527 8.460 0.6959 -0.4263 0.3111 9736TIP3 H190717 9.829 6.553 8.509 1.2963 -0.9693 -0.3407 9736TIP3 H290718 9.724 6.606 8.414 -0.4077 0.3529 2.1746 9737TIP3 OH290719 7.601 2.735 1.382 -0.7318 -0.3083 0.2094 9737TIP3 H190720 7.594 2.827 1.357 -0.0824 0.0606 1.2912 9737TIP3 H290721 7.676 2.702 1.331 -0.3930 0.0142 0.4893 9738TIP3 OH290722 2.356 0.539 7.543 -0.0067 0.1488 0.2651 9738TIP3 H190723 2.272 0.570 7.509 -0.7092 -0.4298 1.4220 9738TIP3 H290724 2.341 0.524 7.636 1.0362 -1.1246 0.2666 9739TIP3 OH290725 6.943 7.416 1.279 0.1523 -0.2176 -0.0344 9739TIP3 H190726 6.995 7.474 1.335 1.5486 0.2126 -1.6979 9739TIP3 H290727 7.002 7.391 1.208 -1.7223 -0.2100 -1.6883 9740TIP3 OH290728 8.664 1.111 3.184 -0.5341 0.8192 0.5714 9740TIP3 H190729 8.580 1.110 3.230 -0.4903 1.3138 0.6694 9740TIP3 H290730 8.645 1.152 3.100 -0.6867 -0.3982 -0.0166 9741TIP3 OH290731 1.156 10.786 9.234 -0.0843 0.0384 -0.5510 9741TIP3 H190732 1.082 10.797 9.294 0.6066 1.7171 0.0576 9741TIP3 H290733 1.116 10.774 9.148 -1.0778 0.9518 -0.2439 9742TIP3 OH290734 11.512 8.195 7.646 0.3907 -0.0028 0.8180 9742TIP3 H190735 11.418 8.206 7.636 0.6842 1.4815 -0.8373 9742TIP3 H290736 11.526 8.100 7.646 -0.9599 -0.2392 -0.6127 9743TIP3 OH290737 9.540 4.409 7.403 0.4300 -0.0111 0.1638 9743TIP3 H190738 9.461 4.428 7.352 1.1234 1.0402 -0.5632 9743TIP3 H290739 9.507 4.380 7.488 -0.7533 -1.2996 -0.6882 9744TIP3 OH290740 7.701 2.363 3.599 -0.5823 0.0237 0.5913 9744TIP3 H190741 7.797 2.369 3.595 -0.6377 0.4311 -2.3343 9744TIP3 H290742 7.670 2.439 3.549 -2.4056 -0.5279 0.8147 9745TIP3 OH290743 2.480 4.541 8.064 -0.2971 0.2108 0.1705 9745TIP3 H190744 2.415 4.604 8.034 0.7134 0.7766 -0.8919 9745TIP3 H290745 2.550 4.594 8.101 -0.0492 -0.3623 0.5380 9746TIP3 OH290746 3.912 10.567 2.532 0.1947 0.7261 0.1163 9746TIP3 H190747 3.914 10.483 2.576 -3.4249 1.3382 1.7805 9746TIP3 H290748 3.893 10.546 2.440 3.7234 -0.3411 -0.4992 9747TIP3 OH290749 4.909 12.062 7.373 0.5346 0.3426 -0.3429 9747TIP3 H190750 4.933 12.154 7.385 1.3877 0.0243 0.5691 9747TIP3 H290751 4.992 12.018 7.354 0.2926 -0.3754 0.2156 9748TIP3 OH290752 9.512 2.734 9.130 0.4264 0.4012 0.0170 9748TIP3 H190753 9.492 2.811 9.078 1.4329 -0.1947 -1.3005 9748TIP3 H290754 9.604 2.744 9.154 1.1419 -1.2205 -1.7648 9749TIP3 OH290755 10.155 11.110 3.726 0.6226 -0.1135 0.3201 9749TIP3 H190756 10.190 11.058 3.654 -0.2725 0.9370 -0.9459 9749TIP3 H290757 10.061 11.093 3.723 0.6220 -0.3982 1.5590 9750TIP3 OH290758 5.642 9.091 9.140 0.8045 0.7808 -0.0546 9750TIP3 H190759 5.707 9.022 9.155 -0.7332 -0.7731 -0.2506 9750TIP3 H290760 5.610 9.113 9.227 0.3630 0.2954 -0.0904 9751TIP3 OH290761 8.034 0.602 10.463 0.1436 -0.0386 0.2925 9751TIP3 H190762 8.103 0.536 10.461 1.2976 1.0836 1.5415 9751TIP3 H290763 7.986 0.583 10.544 1.5365 1.6307 1.5738 9752TIP3 OH290764 10.930 0.943 8.020 -0.0553 0.4456 0.6081 9752TIP3 H190765 10.890 0.984 8.097 -0.7766 1.2871 -0.1860 9752TIP3 H290766 10.996 1.006 7.990 0.5783 -0.1040 0.8216 9753TIP3 OH290767 6.975 7.321 1.992 0.1474 -0.3036 -0.3501 9753TIP3 H190768 6.952 7.403 2.036 0.4845 0.9735 -2.4062 9753TIP3 H290769 7.071 7.320 1.993 0.1495 -0.4981 -0.6118 9754TIP3 OH290770 11.600 6.427 1.670 0.5840 0.3110 -0.3869 9754TIP3 H190771 11.540 6.354 1.656 0.7036 -0.0003 0.6905 9754TIP3 H290772 11.682 6.386 1.698 0.7416 0.8450 -0.0618 9755TIP3 OH290773 0.662 4.644 9.798 -0.1673 -0.4449 -0.0587 9755TIP3 H190774 0.614 4.708 9.746 1.0885 -0.7310 -1.6526 9755TIP3 H290775 0.723 4.604 9.736 0.9257 -1.2968 1.5043 9756TIP3 OH290776 10.075 5.225 9.657 -0.3096 -0.2644 -0.1694 9756TIP3 H190777 10.095 5.313 9.626 -1.5812 -0.2668 -1.0765 9756TIP3 H290778 10.158 5.192 9.691 0.5572 0.6880 -1.2845 9757TIP3 OH290779 2.300 3.443 0.072 -0.1948 1.6199 -0.3472 9757TIP3 H190780 2.358 3.510 0.108 0.1692 0.7834 0.6557 9757TIP3 H290781 2.270 3.392 0.148 -0.4829 0.6513 -1.0793 9758TIP3 OH290782 10.164 3.195 1.943 -0.0962 -0.3494 0.3263 9758TIP3 H190783 10.201 3.223 1.860 0.5693 0.1860 0.7898 9758TIP3 H290784 10.240 3.172 1.997 -0.5209 -0.8150 0.7398 9759TIP3 OH290785 8.634 12.026 1.960 0.4725 0.1411 0.1369 9759TIP3 H190786 8.614 12.037 2.053 1.6525 -0.7523 0.5135 9759TIP3 H290787 8.681 11.943 1.955 -0.7941 -0.5339 -1.4613 9760TIP3 OH290788 9.758 0.894 1.563 0.3140 -0.5417 -0.3531 9760TIP3 H190789 9.851 0.873 1.571 -0.1450 -2.4167 0.8098 9760TIP3 H290790 9.727 0.837 1.492 0.4094 1.5850 -2.1899 9761TIP3 OH290791 1.359 7.053 0.539 -0.2839 0.4062 0.4878 9761TIP3 H190792 1.451 7.033 0.556 -0.1523 0.9384 0.4239 9761TIP3 H290793 1.317 7.052 0.625 -0.3948 -0.6671 0.4332 9762TIP3 OH290794 5.314 3.139 2.613 0.5076 -0.6696 0.1600 9762TIP3 H190795 5.317 3.044 2.597 1.7310 -0.8143 1.0517 9762TIP3 H290796 5.277 3.176 2.534 -1.4812 -2.0265 0.3953 9763TIP3 OH290797 5.016 8.712 2.696 0.3119 -0.0461 0.3833 9763TIP3 H190798 5.016 8.656 2.618 -0.0597 1.1687 -0.5235 9763TIP3 H290799 5.077 8.670 2.756 -0.5287 -1.8225 0.0438 9764TIP3 OH290800 2.889 3.329 10.130 -0.0784 -0.1162 0.0944 9764TIP3 H190801 2.827 3.273 10.177 -1.8049 1.4869 -0.1753 9764TIP3 H290802 2.835 3.384 10.075 1.6665 0.8353 -0.7544 9765TIP3 OH290803 9.267 3.050 2.498 -0.2945 0.3325 -1.0909 9765TIP3 H190804 9.299 3.139 2.481 0.2596 0.4145 0.2933 9765TIP3 H290805 9.313 2.996 2.433 0.8761 0.7919 -0.6791 9766TIP3 OH290806 11.409 1.601 0.420 -0.1956 -0.3616 0.8841 9766TIP3 H190807 11.413 1.668 0.352 1.5616 -1.7221 -0.4487 9766TIP3 H290808 11.354 1.532 0.383 -0.7393 -0.3442 1.6270 9767TIP3 OH290809 3.772 5.887 10.566 0.1124 -0.0508 0.2628 9767TIP3 H190810 3.683 5.892 10.601 -0.9373 3.5528 -2.3294 9767TIP3 H290811 3.766 5.827 10.492 0.5449 -1.8044 1.5928 9768TIP3 OH290812 5.290 0.162 1.234 -0.2264 0.5290 0.1885 9768TIP3 H190813 5.325 0.235 1.285 0.5474 0.5513 -0.3607 9768TIP3 H290814 5.367 0.112 1.209 -0.6201 0.3758 -0.7430 9769TIP3 OH290815 3.390 5.608 10.863 -0.4996 -0.0315 0.1116 9769TIP3 H190816 3.379 5.539 10.929 -0.8225 1.6252 1.8886 9769TIP3 H290817 3.407 5.560 10.781 0.8887 -2.1791 1.5337 9770TIP3 OH290818 8.463 3.174 2.309 -0.1203 -0.2482 0.0418 9770TIP3 H190819 8.501 3.247 2.260 1.5548 0.4791 2.2533 9770TIP3 H290820 8.501 3.182 2.396 -2.6199 -1.7254 1.3612 9771TIP3 OH290821 4.086 5.143 3.178 -0.2559 -0.7752 0.3583 9771TIP3 H190822 4.116 5.192 3.255 0.2679 -0.7626 0.1505 9771TIP3 H290823 4.124 5.190 3.104 -1.6183 -0.1618 0.0112 9772TIP3 OH290824 4.573 10.142 0.239 -0.4596 -0.6076 -0.1378 9772TIP3 H190825 4.545 10.228 0.270 -0.4223 -0.7375 0.2666 9772TIP3 H290826 4.551 10.082 0.310 -0.8931 -1.0077 -0.5965 9773TIP3 OH290827 8.615 5.482 7.434 -0.1078 -0.4251 0.3232 9773TIP3 H190828 8.538 5.445 7.390 -0.0338 -0.9655 0.6383 9773TIP3 H290829 8.634 5.420 7.504 -0.0823 0.3075 0.9735 9774TIP3 OH290830 3.943 8.057 2.487 0.0222 -0.1282 -0.2869 9774TIP3 H190831 3.915 8.027 2.574 1.7738 -0.0676 0.3478 9774TIP3 H290832 3.873 8.114 2.457 0.6215 2.2474 2.4122 9775TIP3 OH290833 11.093 4.795 9.651 -0.3875 0.3001 -0.1883 9775TIP3 H190834 11.175 4.843 9.637 -0.4593 0.0204 -1.8502 9775TIP3 H290835 11.037 4.823 9.579 -1.8276 0.5996 1.0135 9776TIP3 OH290836 5.278 3.213 0.395 0.5117 0.4472 -0.8006 9776TIP3 H190837 5.310 3.130 0.428 -2.0773 -1.7899 -3.3261 9776TIP3 H290838 5.331 3.231 0.317 -1.6187 -1.3564 -2.8480 9777TIP3 OH290839 11.159 6.218 9.040 0.1352 0.0823 0.2262 9777TIP3 H190840 11.148 6.280 9.113 1.0035 -1.2629 1.5651 9777TIP3 H290841 11.112 6.140 9.068 2.2601 -1.2155 0.3664 9778TIP3 OH290842 0.726 0.019 9.531 -0.5706 0.7212 -0.9992 9778TIP3 H190843 0.640 12.145 9.530 -0.8176 1.1525 0.3153 9778TIP3 H290844 0.714 0.097 9.586 0.7346 0.5989 -0.5105 9779TIP3 OH290845 1.719 6.415 3.304 0.6388 0.0363 -0.1542 9779TIP3 H190846 1.727 6.510 3.311 -2.7091 0.7419 -2.9792 9779TIP3 H290847 1.659 6.390 3.374 -0.9530 0.5893 -1.2671 9780TIP3 OH290848 2.888 9.558 9.194 0.5398 0.0757 -0.0869 9780TIP3 H190849 2.812 9.561 9.136 0.9068 -0.8144 -0.6422 9780TIP3 H290850 2.942 9.632 9.166 0.3848 0.0658 -0.4165 9781TIP3 OH290851 7.870 1.380 9.806 0.1001 -0.0815 0.1171 9781TIP3 H190852 7.780 1.350 9.793 -0.1234 1.2620 -2.0343 9781TIP3 H290853 7.864 1.450 9.871 -0.1375 -1.1157 1.2280 9782TIP3 OH290854 3.391 12.003 1.102 0.1710 0.2720 -0.0455 9782TIP3 H190855 3.472 11.953 1.096 0.0352 0.0804 -0.3113 9782TIP3 H290856 3.367 12.000 1.195 -1.9993 -3.6697 -0.4730 9783TIP3 OH290857 4.059 12.074 3.143 0.0972 -0.7966 0.1728 9783TIP3 H190858 4.080 12.165 3.122 0.0395 -0.7908 0.1396 9783TIP3 H290859 4.124 12.050 3.209 0.8593 -1.1141 -0.6892 9784TIP3 OH290860 9.836 2.678 2.796 -0.3594 -0.1700 0.3522 9784TIP3 H190861 9.752 2.713 2.769 -0.4694 -0.9889 -0.4055 9784TIP3 H290862 9.852 2.604 2.738 1.9100 1.2484 -1.0085 9785TIP3 OH290863 4.125 4.293 3.672 0.0415 0.1617 -0.2773 9785TIP3 H190864 4.143 4.286 3.765 0.4688 2.8898 -0.0703 9785TIP3 H290865 4.031 4.308 3.666 0.0508 0.2368 -0.2413 9786TIP3 OH290866 9.067 4.253 9.504 0.1948 -0.9021 0.3543 9786TIP3 H190867 9.136 4.195 9.537 -0.9738 -1.7318 1.4404 9786TIP3 H290868 9.052 4.315 9.575 -0.2592 -0.8160 0.1866 9787TIP3 OH290869 2.427 2.578 0.490 0.4026 0.3502 0.5661 9787TIP3 H190870 2.392 2.538 0.570 -1.0479 0.7806 0.1792 9787TIP3 H290871 2.473 2.656 0.521 -0.5033 0.7470 0.9815 9788TIP3 OH290872 6.768 9.251 1.306 0.1148 -0.1863 0.4214 9788TIP3 H190873 6.701 9.263 1.373 1.1510 -0.8860 1.6100 9788TIP3 H290874 6.724 9.201 1.237 -0.1323 -2.1928 1.9674 9789TIP3 OH290875 3.302 7.233 1.850 -0.5593 -0.5823 0.3334 9789TIP3 H190876 3.257 7.151 1.832 -0.8909 0.0916 -2.3970 9789TIP3 H290877 3.388 7.207 1.884 -0.1049 -2.1728 -1.8249 9790TIP3 OH290878 0.542 0.836 10.603 0.2482 0.6153 0.3357 9790TIP3 H190879 0.634 0.862 10.594 0.3019 0.4041 0.2579 9790TIP3 H290880 0.508 0.835 10.513 0.3907 -0.0829 0.2761 9791TIP3 OH290881 4.107 1.182 11.026 -0.0416 -0.2409 0.1709 9791TIP3 H190882 4.130 1.274 11.041 -1.1867 0.6802 -2.9583 9791TIP3 H290883 4.191 1.138 11.013 0.4487 0.7185 -0.0238 9792TIP3 OH290884 0.873 8.229 3.204 0.2238 -0.1095 -0.6023 9792TIP3 H190885 0.887 8.135 3.215 1.0252 0.2976 3.4372 9792TIP3 H290886 0.959 8.264 3.182 0.4529 -0.1242 0.2291 9793TIP3 OH290887 10.321 10.126 0.169 -0.1001 0.4905 -0.0503 9793TIP3 H190888 10.354 10.216 0.170 0.6635 0.2257 -0.7515 9793TIP3 H290889 10.284 10.115 0.082 1.1153 -0.3251 -0.4809 9794TIP3 OH290890 4.662 9.738 0.483 0.7013 -0.1422 0.4364 9794TIP3 H190891 4.628 9.654 0.452 1.2652 -0.3885 0.4697 9794TIP3 H290892 4.748 9.746 0.442 -0.7439 2.1075 -2.4843 9795TIP3 OH290893 6.046 5.377 2.794 0.2837 0.4236 0.4628 9795TIP3 H190894 6.077 5.425 2.871 1.6857 -0.6669 0.6315 9795TIP3 H290895 6.008 5.297 2.830 -0.7596 0.7444 0.1096 9796TIP3 OH290896 4.986 6.662 8.142 0.2027 0.1852 0.0891 9796TIP3 H190897 5.001 6.754 8.163 0.7014 0.1640 -0.1576 9796TIP3 H290898 4.912 6.636 8.197 1.4241 0.1394 1.7974 9797TIP3 OH290899 4.328 3.384 1.797 -0.1616 -0.2760 -0.7586 9797TIP3 H190900 4.417 3.417 1.784 0.9300 -3.2327 -1.6539 9797TIP3 H290901 4.314 3.389 1.891 0.4369 1.3607 -0.7245 9798TIP3 OH290902 11.225 2.404 10.836 -0.0912 -0.0159 -0.1956 9798TIP3 H190903 11.150 2.432 10.783 -0.7522 -1.9806 -0.4123 9798TIP3 H290904 11.227 2.308 10.825 0.6516 -0.3307 2.1684 9799TIP3 OH290905 3.760 9.139 0.890 -0.1633 -0.4833 0.3474 9799TIP3 H190906 3.843 9.107 0.926 -0.3446 -0.2650 0.9755 9799TIP3 H290907 3.776 9.231 0.873 -0.3931 -0.3525 0.8319 9800TIP3 OH290908 11.075 2.349 1.984 -0.0739 0.4159 0.0779 9800TIP3 H190909 11.073 2.426 1.927 -1.5927 1.4846 1.4894 9800TIP3 H290910 10.985 2.318 1.987 0.4816 -1.3393 -0.3079 9801TIP3 OH290911 5.256 1.150 9.013 -0.0742 -0.2856 -1.0785 9801TIP3 H190912 5.232 1.219 8.952 2.5373 0.6161 -1.1994 9801TIP3 H290913 5.346 1.170 9.039 -0.2920 -1.9099 1.3230 9802TIP3 OH290914 6.371 2.198 1.432 0.1024 0.2494 0.0955 9802TIP3 H190915 6.400 2.232 1.516 -1.6956 0.9276 0.4903 9802TIP3 H290916 6.363 2.275 1.376 -2.2371 0.3512 0.4502 9803TIP3 OH290917 1.253 3.630 9.663 -0.5794 0.3212 -0.1429 9803TIP3 H190918 1.258 3.718 9.625 0.0959 0.6596 0.7079 9803TIP3 H290919 1.262 3.644 9.757 -0.0156 -0.7040 -0.0334 9804TIP3 OH290920 9.014 1.744 0.317 0.1890 0.0857 -0.3301 9804TIP3 H190921 9.092 1.712 0.363 0.0673 -0.7741 -0.7028 9804TIP3 H290922 8.978 1.667 0.274 -1.0676 0.4015 0.1061 9805TIP3 OH290923 12.130 5.836 8.667 0.1578 0.5828 -0.4848 9805TIP3 H190924 12.154 5.751 8.631 -3.0295 -0.5895 -0.1385 9805TIP3 H290925 12.076 5.816 8.744 1.6415 2.9885 1.3360 9806TIP3 OH290926 4.877 1.653 3.688 -0.2741 0.4512 0.0746 9806TIP3 H190927 4.911 1.667 3.776 -1.5363 3.9384 0.1545 9806TIP3 H290928 4.954 1.625 3.637 1.4765 2.4807 1.4247 9807TIP3 OH290929 0.918 11.426 10.178 -0.7139 0.0462 0.5475 9807TIP3 H190930 0.948 11.514 10.156 -0.9670 -0.1953 -0.8565 9807TIP3 H290931 0.892 11.432 10.270 1.1067 0.9135 1.0511 9808TIP3 OH290932 6.518 7.643 1.463 0.1827 0.2631 -0.1093 9808TIP3 H190933 6.595 7.622 1.516 0.8867 -1.0490 -1.5659 9808TIP3 H290934 6.444 7.619 1.517 0.8527 -0.1842 0.6269 9809TIP3 OH290935 1.888 1.481 0.458 -0.0675 0.1931 0.0015 9809TIP3 H190936 1.911 1.517 0.544 -0.1547 -0.4701 0.3050 9809TIP3 H290937 1.860 1.391 0.476 1.3875 -0.4747 -0.8850 9810TIP3 OH290938 0.509 1.088 0.080 0.3476 0.6641 -0.3951 9810TIP3 H190939 0.430 1.121 0.037 -0.2057 2.1253 1.6208 9810TIP3 H290940 0.480 1.009 0.126 0.3866 0.4373 -0.7567 9811TIP3 OH290941 7.842 7.871 0.971 0.4844 0.2169 0.0658 9811TIP3 H190942 7.816 7.887 0.881 0.9206 0.6536 0.0068 9811TIP3 H290943 7.760 7.859 1.019 0.2593 -0.1903 -0.4149 9812TIP3 OH290944 3.283 7.184 9.375 -0.1299 -0.8425 -0.1299 9812TIP3 H190945 3.301 7.168 9.467 3.5862 0.4402 -0.4950 9812TIP3 H290946 3.251 7.275 9.372 -0.7953 -1.0660 -0.1056 9813TIP3 OH290947 6.398 2.505 2.751 -0.3589 -0.6355 -0.2421 9813TIP3 H190948 6.309 2.469 2.754 0.0700 -1.7382 -0.2233 9813TIP3 H290949 6.446 2.445 2.694 0.3288 0.0782 -0.4326 9814TIP3 OH290950 11.632 7.464 1.399 0.4490 0.2494 0.1476 9814TIP3 H190951 11.674 7.388 1.359 1.7978 1.5150 -0.9335 9814TIP3 H290952 11.570 7.495 1.333 -0.1353 0.0928 0.6046 9815TIP3 OH290953 3.354 3.929 2.519 0.3973 0.5188 -0.0712 9815TIP3 H190954 3.412 3.883 2.580 -0.8113 -0.3413 0.4481 9815TIP3 H290955 3.396 3.918 2.433 0.9853 -0.1121 0.2882 9816TIP3 OH290956 3.332 10.218 7.696 0.2339 0.0502 0.1144 9816TIP3 H190957 3.276 10.206 7.619 -0.1847 -2.6817 0.7178 9816TIP3 H290958 3.273 10.249 7.764 -0.5408 -2.1550 0.5590 9817TIP3 OH290959 2.578 10.245 1.851 0.1187 -0.5725 0.1635 9817TIP3 H190960 2.483 10.242 1.868 -0.0059 -1.6770 -0.6364 9817TIP3 H290961 2.610 10.312 1.911 -1.3843 0.9172 -0.5778 9818TIP3 OH290962 3.032 9.139 8.123 -0.0615 0.8872 0.2067 9818TIP3 H190963 2.992 9.215 8.165 -0.6960 1.3271 -1.1301 9818TIP3 H290964 3.060 9.083 8.195 -2.8521 0.6647 1.2270 9819TIP3 OH290965 11.857 6.787 1.426 -0.0861 -0.5319 -0.2860 9819TIP3 H190966 11.895 6.875 1.417 1.6189 -1.2548 -0.5664 9819TIP3 H290967 11.771 6.802 1.463 -0.3397 1.3584 -1.4816 9820TIP3 OH290968 9.696 1.135 10.984 0.1433 0.5210 0.2999 9820TIP3 H190969 9.604 1.130 10.956 0.3140 0.0101 -0.1837 9820TIP3 H290970 9.692 1.171 0.005 -0.5841 -0.2677 0.6002 9821TIP3 OH290971 0.084 9.590 0.594 0.6585 -0.4923 -0.1063 9821TIP3 H190972 0.168 9.615 0.557 0.1172 -0.2849 -1.2293 9821TIP3 H290973 0.084 9.494 0.592 1.3950 -0.5324 1.1383 9822TIP3 OH290974 3.804 0.531 1.755 -0.1058 0.2761 0.1150 9822TIP3 H190975 3.799 0.574 1.669 -0.3045 0.9818 0.4713 9822TIP3 H290976 3.889 0.558 1.790 1.0600 -1.9089 -0.8219 9823TIP3 OH290977 6.361 8.706 0.244 0.2213 0.2172 -0.2015 9823TIP3 H190978 6.385 8.613 0.249 -0.9282 -0.2384 -2.1589 9823TIP3 H290979 6.304 8.712 0.167 0.0799 2.5207 0.0182 9824TIP3 OH290980 7.056 8.399 9.851 0.0714 0.1860 -0.0141 9824TIP3 H190981 7.109 8.431 9.924 1.1423 0.2982 -0.8093 9824TIP3 H290982 7.118 8.394 9.778 -0.8100 -0.6404 -0.7196 9825TIP3 OH290983 5.840 2.379 8.282 0.3093 0.0754 -0.4557 9825TIP3 H190984 5.861 2.294 8.245 -2.1598 -0.1210 -1.6337 9825TIP3 H290985 5.880 2.443 8.223 0.9390 -0.2507 -0.3847 9826TIP3 OH290986 7.730 0.845 1.628 -0.0910 -0.6611 0.7409 9826TIP3 H190987 7.703 0.937 1.622 -0.9616 -0.9804 -0.6073 9826TIP3 H290988 7.795 0.844 1.698 -0.0454 0.9845 0.7594 9827TIP3 OH290989 11.058 5.522 3.456 0.2299 -0.1235 0.6931 9827TIP3 H190990 11.063 5.536 3.550 0.4908 0.8677 0.5421 9827TIP3 H290991 10.967 5.544 3.433 0.3182 0.1972 0.6381 9828TIP3 OH290992 11.040 4.616 8.528 0.2126 0.0933 0.3875 9828TIP3 H190993 10.963 4.560 8.539 -0.0377 0.2535 -0.4540 9828TIP3 H290994 11.006 4.695 8.485 0.6941 0.5538 0.8481 9829TIP3 OH290995 8.887 9.383 0.474 0.0341 -0.5540 -0.0431 9829TIP3 H190996 8.947 9.447 0.437 0.0965 0.0558 1.0618 9829TIP3 H290997 8.825 9.364 0.403 1.0076 -0.5457 -0.9156 9830TIP3 OH290998 0.144 7.075 3.088 -0.0314 -0.0519 -0.4217 9830TIP3 H190999 0.133 7.092 2.994 0.6453 -0.5987 -0.6108 9830TIP3 H291000 0.059 7.097 3.126 -0.3033 0.2208 -1.1542 9831TIP3 OH291001 9.009 11.028 9.881 0.4919 0.1882 -0.1123 9831TIP3 H191002 9.067 10.974 9.826 1.9334 0.1178 1.4054 9831TIP3 H291003 9.067 11.068 9.946 -0.8353 2.0336 0.0295 9832TIP3 OH291004 0.282 4.000 10.034 -0.1202 -0.0016 -0.3415 9832TIP3 H191005 0.300 4.092 10.018 -1.3641 0.0523 -1.6230 9832TIP3 H291006 0.365 3.956 10.020 0.6187 0.9586 0.8073 9833TIP3 OH291007 0.727 6.662 2.518 -0.3406 0.4121 -0.2657 9833TIP3 H191008 0.655 6.726 2.523 -0.1900 0.5262 0.4831 9833TIP3 H291009 0.738 6.631 2.607 -0.5496 -0.8319 -0.6569 9834TIP3 OH291010 0.706 1.953 2.578 -0.3087 -0.4542 0.0111 9834TIP3 H191011 0.662 2.005 2.510 -1.1739 -2.5733 -1.1190 9834TIP3 H291012 0.639 1.938 2.644 0.0208 0.0599 0.4734 9835TIP3 OH291013 4.539 8.987 3.595 -0.6683 -0.0363 0.8283 9835TIP3 H191014 4.589 8.942 3.663 -0.8502 -1.1878 0.2229 9835TIP3 H291015 4.475 8.923 3.565 -0.3114 0.2856 -0.7186 9836TIP3 OH291016 2.342 3.551 8.056 -0.2715 0.4856 -0.0635 9836TIP3 H191017 2.383 3.637 8.067 0.4551 0.4071 -1.7589 9836TIP3 H291018 2.353 3.531 7.963 1.6803 -2.4737 0.6424 9837TIP3 OH291019 10.345 8.114 10.459 -0.4003 -0.0156 0.3980 9837TIP3 H191020 10.373 8.037 10.508 2.5530 1.3786 1.1755 9837TIP3 H291021 10.356 8.187 10.521 -1.9083 1.1985 -0.6839 9838TIP3 OH291022 1.183 0.084 10.095 -0.0560 -0.3994 0.7151 9838TIP3 H191023 1.157 12.164 10.125 0.2660 -1.0158 -0.7198 9838TIP3 H291024 1.148 0.090 10.006 1.8273 0.0491 -0.0343 9839TIP3 OH291025 2.422 11.265 1.095 -0.1964 0.2463 0.0571 9839TIP3 H191026 2.342 11.311 1.069 -0.6472 0.3691 1.5408 9839TIP3 H291027 2.391 11.178 1.121 0.5554 -0.7190 -2.0532 9840TIP3 OH291028 1.410 6.287 9.653 -0.1387 -0.1921 0.6354 9840TIP3 H191029 1.378 6.266 9.565 -0.3149 0.6374 0.4992 9840TIP3 H291030 1.382 6.212 9.706 -1.8024 0.2189 0.3956 9841TIP3 OH291031 11.343 7.853 0.209 0.0975 0.7767 0.3007 9841TIP3 H191032 11.293 7.880 0.285 -1.7852 -2.7557 0.5045 9841TIP3 H291033 11.298 7.892 0.135 -1.5737 -0.3764 0.6667 9842TIP3 OH291034 7.212 10.657 10.447 0.6419 0.2497 0.1480 9842TIP3 H191035 7.275 10.629 10.381 0.7786 -1.2102 0.8513 9842TIP3 H291036 7.128 10.659 10.402 1.0208 1.3390 -0.5695 9843TIP3 OH291037 3.643 9.982 2.212 -0.1892 0.0458 0.3859 9843TIP3 H191038 3.690 9.906 2.245 -0.6906 -0.0093 0.9848 9843TIP3 H291039 3.555 9.948 2.192 -0.2901 0.3777 0.2641 9844TIP3 OH291040 2.464 4.329 7.891 -0.5015 0.0975 -0.4454 9844TIP3 H191041 2.470 4.393 7.961 0.2427 0.9096 -1.2298 9844TIP3 H291042 2.415 4.256 7.929 1.1520 -0.1121 1.3795 9845TIP3 OH291043 9.940 1.434 8.544 0.3963 -0.1068 0.2947 9845TIP3 H191044 10.018 1.383 8.569 -0.9775 -2.3642 0.2685 9845TIP3 H291045 9.901 1.459 8.627 -0.3541 -1.4867 0.3920 9846TIP3 OH291046 1.953 11.549 2.306 0.3174 -0.1004 0.0847 9846TIP3 H191047 1.979 11.532 2.397 -1.1109 -1.5208 0.2853 9846TIP3 H291048 1.863 11.582 2.313 0.4957 0.6072 -0.7833 9847TIP3 OH291049 0.554 1.090 2.224 -0.4826 -0.1999 -0.1673 9847TIP3 H191050 0.576 1.182 2.207 0.0501 -0.1631 0.6626 9847TIP3 H291051 0.489 1.094 2.294 2.3632 -0.5338 2.7033 9848TIP3 OH291052 6.550 11.511 0.355 -0.1209 0.5975 -0.4980 9848TIP3 H191053 6.468 11.542 0.394 -0.4425 0.5487 -1.1135 9848TIP3 H291054 6.530 11.504 0.262 0.5417 0.4298 -0.6287 9849TIP3 OH291055 2.338 6.056 1.396 0.5387 0.1069 -0.0963 9849TIP3 H191056 2.349 6.068 1.302 0.4407 -0.0422 -0.1270 9849TIP3 H291057 2.297 5.970 1.405 1.2491 -0.2219 0.1179 9850TIP3 OH291058 2.901 8.635 0.385 0.1314 -0.0079 0.3422 9850TIP3 H191059 2.990 8.612 0.410 0.5208 -0.1637 -1.0799 9850TIP3 H291060 2.909 8.720 0.341 -0.7443 1.0366 2.0803 9851TIP3 OH291061 10.814 0.220 8.694 -0.0749 -0.0044 0.0472 9851TIP3 H191062 10.765 0.298 8.718 0.9592 0.6144 0.1867 9851TIP3 H291063 10.747 0.153 8.680 -0.9313 0.7306 0.5540 9852TIP3 OH291064 6.538 10.973 9.822 0.3491 0.0308 -0.2351 9852TIP3 H191065 6.586 10.953 9.902 0.0132 -0.5014 -0.1606 9852TIP3 H291066 6.524 11.068 9.825 0.6290 0.0605 0.1673 9853TIP3 OH291067 4.359 6.758 1.745 0.1823 -0.7089 0.3147 9853TIP3 H191068 4.382 6.675 1.786 0.7079 -0.7379 -0.0316 9853TIP3 H291069 4.372 6.743 1.651 -0.4070 -0.4556 0.1894 9854TIP3 OH291070 1.352 2.561 9.087 0.1303 0.2658 0.0460 9854TIP3 H191071 1.361 2.470 9.118 1.3799 -0.0374 -1.1469 9854TIP3 H291072 1.397 2.613 9.153 -0.1241 -0.0267 0.4572 9855TIP3 OH291073 0.098 0.958 2.355 0.2771 0.1916 0.1018 9855TIP3 H191074 0.074 0.981 2.445 0.2301 0.6208 -0.0206 9855TIP3 H291075 0.161 1.025 2.329 1.2445 -0.6384 0.2446 9856TIP3 OH291076 11.043 11.106 0.082 -0.2612 -0.3296 0.1004 9856TIP3 H191077 10.988 11.036 0.047 1.0664 -1.6036 0.4586 9856TIP3 H291078 10.991 11.144 0.153 -2.2291 1.0709 -1.9364 9857TIP3 OH291079 8.567 1.808 0.744 -0.2286 -0.4541 -0.0054 9857TIP3 H191080 8.582 1.838 0.654 -0.0852 -0.4026 0.0352 9857TIP3 H291081 8.524 1.882 0.787 0.2617 -0.2484 0.1359 9858TIP3 OH291082 1.810 7.989 2.749 -0.0312 -0.4565 -0.7049 9858TIP3 H191083 1.873 7.920 2.727 0.8626 0.8619 -2.5676 9858TIP3 H291084 1.864 8.066 2.768 -1.0217 -0.1448 1.0498 9859TIP3 OH291085 0.675 0.150 0.443 0.0568 0.0658 0.3385 9859TIP3 H191086 0.656 0.188 0.529 -0.8884 0.3928 0.0040 9859TIP3 H291087 0.756 0.102 0.455 1.9521 3.0284 0.5746 9860TIP3 OH291088 4.747 4.286 10.273 0.2591 0.1013 0.0313 9860TIP3 H191089 4.758 4.352 10.341 0.4302 -0.9209 1.0254 9860TIP3 H291090 4.831 4.240 10.270 0.4382 0.4638 -1.2506 9861TIP3 OH291091 5.175 7.971 0.552 -0.1124 -0.2253 -0.2004 9861TIP3 H191092 5.150 7.889 0.509 -0.8797 -0.8637 1.3750 9861TIP3 H291093 5.128 8.039 0.504 -0.3768 -0.8297 -0.8104 9862TIP3 OH291094 1.057 2.068 9.306 0.5070 -0.3365 -0.0824 9862TIP3 H191095 1.093 1.995 9.255 0.8284 0.4100 -0.9700 9862TIP3 H291096 1.108 2.068 9.387 -1.5563 -2.9934 1.3692 9863TIP3 OH291097 0.994 1.056 10.858 0.5863 0.2101 -0.0112 9863TIP3 H191098 1.084 1.028 10.844 1.0787 1.6701 0.1024 9863TIP3 H291099 0.978 1.039 10.951 0.5000 -0.6555 -0.1691 9864TIP3 OH291100 9.528 5.374 0.913 -0.2341 -0.6976 -0.3851 9864TIP3 H191101 9.450 5.319 0.904 0.1732 -1.1140 -1.5472 9864TIP3 H291102 9.578 5.333 0.983 -1.2872 -0.1197 0.7507 9865TIP3 OH291103 6.638 9.966 1.073 -0.0046 -0.5406 -0.4652 9865TIP3 H191104 6.565 9.905 1.088 -1.3485 0.7764 -1.2708 9865TIP3 H291105 6.599 10.053 1.087 1.5455 0.1822 -0.4855 9866TIP3 OH291106 7.471 1.585 2.899 0.2955 0.3298 0.1001 9866TIP3 H191107 7.393 1.552 2.855 0.3893 -0.7615 0.7132 9866TIP3 H291108 7.544 1.559 2.842 0.6428 -3.1388 1.8606 9867TIP3 OH291109 10.162 7.281 9.806 0.4761 0.3701 -0.5822 9867TIP3 H191110 10.210 7.355 9.843 -2.0110 2.1790 -0.7565 9867TIP3 H291111 10.092 7.320 9.754 -3.1194 -1.9400 2.0454 9868TIP3 OH291112 4.175 11.607 10.015 0.3765 0.1332 0.0584 9868TIP3 H191113 4.266 11.581 10.031 0.2270 -0.1437 0.4620 9868TIP3 H291114 4.151 11.561 9.934 0.1501 -0.9183 0.7069 9869TIP3 OH291115 12.017 6.967 8.182 0.2394 -0.1520 -0.1705 9869TIP3 H191116 12.101 7.001 8.213 -0.1217 -0.4962 1.2373 9869TIP3 H291117 11.952 7.009 8.238 -0.4910 -0.2799 -0.9085 9870TIP3 OH291118 3.286 5.307 1.663 0.1893 0.5142 0.0852 9870TIP3 H191119 3.207 5.280 1.710 -1.4050 -0.2865 -2.7800 9870TIP3 H291120 3.316 5.227 1.619 0.5826 1.5076 -1.5431 9871TIP3 OH291121 7.473 1.702 0.123 0.5624 -0.6378 1.4053 9871TIP3 H191122 7.564 1.731 0.125 0.3159 0.6219 -1.2809 9871TIP3 H291123 7.442 1.714 0.213 2.4091 1.0888 1.8790 9872TIP3 OH291124 2.684 8.563 10.128 0.1437 -0.7122 -0.3700 9872TIP3 H191125 2.667 8.494 10.192 -2.6246 0.1094 -0.0700 9872TIP3 H291126 2.605 8.616 10.129 0.4795 0.0588 -3.6077 9873TIP3 OH291127 10.632 7.312 0.162 -0.0946 0.4792 0.3222 9873TIP3 H191128 10.561 7.248 0.156 -0.2115 0.3536 2.4004 9873TIP3 H291129 10.712 7.259 0.166 0.1232 0.6074 -1.4256 9874TIP3 OH291130 7.542 0.030 2.646 -0.0154 0.1068 -0.1228 9874TIP3 H191131 7.502 0.110 2.612 -1.5720 0.2305 1.8486 9874TIP3 H291132 7.471 12.134 2.650 0.4441 -0.3638 1.3488 9875TIP3 OH291133 6.656 4.284 1.352 0.1483 -0.1905 0.4540 9875TIP3 H191134 6.593 4.220 1.386 0.6893 -0.0538 1.7772 9875TIP3 H291135 6.606 4.336 1.289 -0.7639 -0.7810 0.6698 9876TIP3 OH291136 9.627 11.927 8.071 0.1605 -0.3202 0.3076 9876TIP3 H191137 9.554 11.866 8.075 0.2737 -0.3930 2.1041 9876TIP3 H291138 9.604 11.987 8.000 0.6723 -3.1311 -2.4464 9877TIP3 OH291139 6.105 6.786 8.182 0.0534 0.3348 -0.2308 9877TIP3 H191140 6.184 6.734 8.198 -1.1821 -1.7694 -0.6165 9877TIP3 H291141 6.108 6.805 8.088 0.3180 0.6832 -0.1570 9878TIP3 OH291142 11.640 10.731 0.965 0.2373 0.0681 -0.1632 9878TIP3 H191143 11.732 10.753 0.973 1.1680 -2.7407 -1.8198 9878TIP3 H291144 11.594 10.814 0.979 3.0851 1.9384 -1.1512 9879TIP3 OH291145 9.843 8.185 0.494 -0.4599 0.2525 -0.1891 9879TIP3 H191146 9.889 8.130 0.559 -0.5468 -0.1969 -0.5028 9879TIP3 H291147 9.912 8.211 0.433 -0.6575 -0.6685 -0.8299 9880TIP3 OH291148 9.925 10.850 8.114 0.1363 0.0504 -0.0335 9880TIP3 H191149 9.884 10.917 8.169 2.6039 3.6913 -2.1989 9880TIP3 H291150 9.893 10.868 8.026 -0.3028 -2.7527 -0.5424 9881TIP3 OH291151 9.464 9.340 9.346 -0.1406 -0.0080 0.4907 9881TIP3 H191152 9.446 9.264 9.290 0.6163 1.2207 -1.5198 9881TIP3 H291153 9.460 9.305 9.435 -2.7663 -1.7716 -0.1999 9882TIP3 OH291154 11.232 11.702 10.800 -0.4131 0.5125 0.0695 9882TIP3 H191155 11.235 11.720 10.706 -0.5533 0.8956 0.1350 9882TIP3 H291156 11.310 11.650 10.817 0.1980 1.3513 -0.0769 9883TIP3 OH291157 0.781 10.833 10.372 0.2339 -0.1702 -0.2380 9883TIP3 H191158 0.870 10.798 10.368 0.2531 -0.2408 0.6843 9883TIP3 H291159 0.773 10.886 10.293 1.7185 1.2794 0.5314 9884TIP3 OH291160 7.788 9.569 8.274 0.2556 0.1517 -0.2471 9884TIP3 H191161 7.781 9.501 8.342 1.2412 0.0138 -0.2615 9884TIP3 H291162 7.704 9.566 8.228 0.3767 -1.3016 -0.4489 9885TIP3 OH291163 2.004 9.506 1.484 -0.1710 -0.1383 -0.0668 9885TIP3 H191164 2.074 9.464 1.533 1.3050 1.0929 -0.9999 9885TIP3 H291165 1.932 9.514 1.546 0.7485 -0.8378 1.1331 9886TIP3 OH291166 10.732 0.880 2.750 -0.3677 0.3353 0.2175 9886TIP3 H191167 10.801 0.849 2.808 0.2852 0.6147 -0.3912 9886TIP3 H291168 10.747 0.974 2.742 0.9672 0.0138 -2.1466 9887TIP3 OH291169 11.266 5.895 0.039 0.2592 -0.0858 -0.5437 9887TIP3 H191170 11.190 5.847 0.006 0.4187 -1.2764 0.7469 9887TIP3 H291171 11.268 5.876 0.132 1.8665 0.3395 -0.4604 9888TIP3 OH291172 10.225 6.540 2.352 0.0729 0.3467 0.4300 9888TIP3 H191173 10.157 6.572 2.292 -1.2397 -0.0088 1.6644 9888TIP3 H291174 10.307 6.550 2.303 -0.9253 0.1697 -1.3684 9889TIP3 OH291175 6.061 1.583 3.777 0.1604 0.1365 0.2174 9889TIP3 H191176 6.149 1.619 3.763 0.7800 -1.9707 -2.0520 9889TIP3 H291177 6.067 1.538 3.861 1.6999 -1.0927 -0.5109 9890TIP3 OH291178 3.442 1.552 7.122 -0.3025 0.1384 0.4878 9890TIP3 H191179 3.459 1.522 7.211 0.6851 0.3755 0.3996 9890TIP3 H291180 3.355 1.592 7.126 -0.2247 0.2438 1.3698 9891TIP3 OH291181 2.999 6.197 0.078 -0.1551 0.2038 -0.4189 9891TIP3 H191182 3.042 6.237 0.154 0.8731 0.5178 -1.1372 9891TIP3 H291183 3.042 6.112 0.069 1.1978 0.9862 -1.8331 9892TIP3 OH291184 7.696 1.027 8.703 -0.1243 -0.4264 0.6196 9892TIP3 H191185 7.629 1.025 8.634 -0.1152 -1.1379 0.6247 9892TIP3 H291186 7.655 0.987 8.779 -0.2555 0.6885 1.1575 9893TIP3 OH291187 9.936 1.819 10.424 0.6839 -0.2177 -0.6871 9893TIP3 H191188 9.971 1.732 10.406 -1.2669 -1.1330 -0.3191 9893TIP3 H291189 9.845 1.816 10.393 -0.0039 1.0446 1.0357 9894TIP3 OH291190 8.315 3.526 10.920 -0.4333 -0.1436 0.3159 9894TIP3 H191191 8.300 3.621 10.920 -1.9223 -0.2932 -2.4722 9894TIP3 H291192 8.394 3.515 10.866 -0.5108 -0.5206 0.2824 9895TIP3 OH291193 0.072 3.527 10.007 -0.2469 0.4050 0.2916 9895TIP3 H191194 0.102 3.612 10.039 -0.1113 1.0867 -1.5403 9895TIP3 H291195 0.094 3.466 10.077 -1.1829 1.9915 2.0553 9896TIP3 OH291196 10.739 2.531 10.220 -0.2919 0.2421 -0.5104 9896TIP3 H191197 10.778 2.462 10.168 0.8232 0.8957 -0.5814 9896TIP3 H291198 10.812 2.588 10.243 -1.0936 1.1037 0.0008 9897TIP3 OH291199 11.377 9.916 0.133 0.2006 0.2564 -0.1593 9897TIP3 H191200 11.308 9.978 0.111 0.1405 0.2971 0.1382 9897TIP3 H291201 11.366 9.900 0.227 0.8424 0.5676 -0.0245 9898TIP3 OH291202 4.043 7.388 1.641 -0.4158 -0.0121 0.1640 9898TIP3 H191203 3.975 7.449 1.613 -0.6399 0.0757 0.8824 9898TIP3 H291204 4.000 7.303 1.645 0.1053 -0.4253 -1.7016 9899TIP3 OH291205 0.533 7.854 8.288 0.2195 -0.2303 0.2978 9899TIP3 H191206 0.562 7.926 8.231 -1.0954 0.7622 0.8331 9899TIP3 H291207 0.564 7.879 8.375 -2.7115 1.2551 1.0362 9900TIP3 OH291208 8.630 8.824 8.554 0.3278 -0.4719 -0.0416 9900TIP3 H191209 8.606 8.734 8.532 0.3598 -0.4710 -0.0797 9900TIP3 H291210 8.553 8.859 8.598 0.0492 -0.2943 -0.6528 9901TIP3 OH291211 6.817 9.816 9.024 0.5976 -0.0117 0.2561 9901TIP3 H191212 6.857 9.897 8.992 0.9376 -0.3870 -0.2830 9901TIP3 H291213 6.723 9.827 9.008 0.4871 0.7914 1.3399 9902TIP3 OH291214 9.469 3.242 0.847 1.4465 0.1388 0.3362 9902TIP3 H191215 9.529 3.234 0.773 1.7275 0.6186 0.5096 9902TIP3 H291216 9.382 3.245 0.807 1.6312 0.9351 -0.0124 9903TIP3 OH291217 11.018 6.016 0.419 0.1288 -0.2444 0.3042 9903TIP3 H191218 11.063 6.099 0.408 -0.0285 -0.3044 -0.9259 9903TIP3 H291219 10.977 6.022 0.505 -0.4445 1.2213 -0.0515 9904TIP3 OH291220 4.738 0.954 9.227 0.4505 -0.0354 0.2539 9904TIP3 H191221 4.786 1.006 9.162 -0.8776 -0.5174 -1.1726 9904TIP3 H291222 4.793 0.878 9.242 2.3128 1.5625 2.1964 9905TIP3 OH291223 1.148 0.924 3.697 0.4276 0.4593 0.1152 9905TIP3 H191224 1.163 1.009 3.655 1.9129 -0.0081 -0.3538 9905TIP3 H291225 1.108 0.870 3.630 -0.4222 0.7364 0.3829 9906TIP3 OH291226 5.998 8.292 9.090 -0.4185 0.3832 -0.8293 9906TIP3 H191227 5.910 8.295 9.055 -0.5094 -0.5143 -0.6916 9906TIP3 H291228 5.986 8.277 9.184 -0.1662 2.2245 -0.4696 9907TIP3 OH291229 10.471 4.487 9.854 -0.0796 0.6173 -0.0318 9907TIP3 H191230 10.490 4.443 9.771 0.8887 1.1395 -0.0955 9907TIP3 H291231 10.507 4.429 9.921 -1.2799 -0.0421 0.0823 9908TIP3 OH291232 4.277 0.093 0.548 -0.4444 0.0484 0.4902 9908TIP3 H191233 4.299 0.170 0.495 -0.6616 1.1152 1.8792 9908TIP3 H291234 4.213 0.045 0.496 -1.8311 1.8756 0.4042 9909TIP3 OH291235 9.442 11.832 3.895 -0.4134 0.1793 -0.2312 9909TIP3 H191236 9.475 11.887 3.966 -0.8089 -0.4232 0.4395 9909TIP3 H291237 9.406 11.893 3.832 -2.6237 0.6520 1.3854 9910TIP3 OH291238 3.714 4.041 10.043 -0.3734 0.0185 -0.4094 9910TIP3 H191239 3.753 4.128 10.044 0.1999 -0.1512 -2.7563 9910TIP3 H291240 3.765 3.992 9.979 -1.0765 -1.8688 0.3997 9911TIP3 OH291241 7.991 7.716 9.196 0.2624 -0.3709 0.5401 9911TIP3 H191242 8.012 7.809 9.202 -0.3265 -0.1342 -0.6294 9911TIP3 H291243 7.906 7.714 9.153 -0.2688 -1.4234 1.5789 9912TIP3 OH291244 4.395 1.237 3.043 -0.0862 0.2199 -0.1595 9912TIP3 H191245 4.441 1.309 3.087 -0.0405 1.3180 -1.9419 9912TIP3 H291246 4.460 1.201 2.983 -0.6398 -0.2267 -0.4934 9913TIP3 OH291247 1.947 8.707 9.004 -0.0981 -0.1037 0.7585 9913TIP3 H191248 1.959 8.633 8.945 0.4959 0.8223 -0.3133 9913TIP3 H291249 1.976 8.783 8.954 -1.1745 0.9385 1.6436 9914TIP3 OH291250 10.675 7.809 10.017 -0.4377 0.3890 0.0608 9914TIP3 H191251 10.661 7.751 10.092 -1.6952 1.5339 0.7474 9914TIP3 H291252 10.768 7.831 10.021 -0.1848 -0.6710 0.4422 9915TIP3 OH291253 7.632 10.577 9.613 0.1938 -0.8333 -0.1164 9915TIP3 H191254 7.716 10.554 9.654 2.0964 0.4324 -2.9838 9915TIP3 H291255 7.590 10.636 9.676 1.1610 -1.9126 1.6258 9916TIP3 OH291256 4.712 4.374 8.656 -0.1578 0.2566 -0.4709 9916TIP3 H191257 4.669 4.338 8.578 -1.8105 0.3424 0.3635 9916TIP3 H291258 4.674 4.326 8.729 1.7576 -0.2049 0.3073 9917TIP3 OH291259 1.440 7.218 7.886 1.0153 -0.1446 0.3088 9917TIP3 H191260 1.414 7.279 7.816 1.5739 -0.5314 -0.2451 9917TIP3 H291261 1.491 7.151 7.841 -0.0251 -1.3203 0.8352 9918TIP3 OH291262 4.635 10.520 2.620 -0.3289 0.1823 -0.0287 9918TIP3 H191263 4.663 10.463 2.691 -0.5301 -0.4255 -0.4364 9918TIP3 H291264 4.697 10.503 2.549 -0.6156 0.1926 -0.2837 9919TIP3 OH291265 11.381 7.369 10.788 -0.2746 -0.1956 -0.5716 9919TIP3 H191266 11.473 7.361 10.814 -0.0344 1.0918 -0.9573 9919TIP3 H291267 11.371 7.306 10.717 0.0424 -1.0379 0.1136 9920TIP3 OH291268 1.746 1.585 9.355 -0.1520 -0.1520 0.2989 9920TIP3 H191269 1.698 1.628 9.284 -0.6626 -0.7473 0.2723 9920TIP3 H291270 1.691 1.511 9.379 0.2598 -0.2395 0.9867 9921TIP3 OH291271 3.723 8.605 0.343 -0.1164 0.6621 0.1529 9921TIP3 H191272 3.766 8.535 0.293 0.7117 1.0131 0.3636 9921TIP3 H291273 3.633 8.574 0.354 0.6728 -1.2429 1.8085 9922TIP3 OH291274 2.795 11.214 2.368 0.2609 -1.0538 -0.2460 9922TIP3 H191275 2.863 11.274 2.396 1.0317 -1.8382 -0.3920 9922TIP3 H291276 2.750 11.190 2.449 1.6427 -2.2941 0.2041 9923TIP3 OH291277 1.815 3.593 0.170 0.3414 0.2217 0.1879 9923TIP3 H191278 1.906 3.614 0.152 0.6536 -1.4937 -0.3410 9923TIP3 H291279 1.780 3.673 0.210 1.8970 1.1114 -0.1528 9924TIP3 OH291280 6.915 7.671 9.731 -0.6873 -0.2478 0.0540 9924TIP3 H191281 6.949 7.761 9.733 -0.6063 -0.2408 -1.1338 9924TIP3 H291282 6.984 7.618 9.771 0.5184 -0.1580 -1.7994 9925TIP3 OH291283 1.134 3.824 1.789 0.0409 0.2847 -0.1191 9925TIP3 H191284 1.038 3.829 1.796 0.0208 0.6676 -0.5687 9925TIP3 H291285 1.155 3.733 1.811 -0.7130 -0.6539 -2.8831 9926TIP3 OH291286 11.944 9.811 1.217 -0.5671 0.2005 -0.1591 9926TIP3 H191287 11.882 9.745 1.187 -1.8059 1.7177 -1.1428 9926TIP3 H291288 12.025 9.793 1.170 -0.9474 -0.5009 -0.5486 9927TIP3 OH291289 7.173 9.515 9.920 0.2407 0.4647 0.6893 9927TIP3 H191290 7.115 9.442 9.897 1.3343 0.0698 -0.9509 9927TIP3 H291291 7.246 9.474 9.966 1.0333 0.4432 -0.5501 9928TIP3 OH291292 8.236 4.602 1.174 0.2275 -0.4862 0.0404 9928TIP3 H191293 8.168 4.641 1.228 -1.1306 -0.5567 -1.5441 9928TIP3 H291294 8.203 4.609 1.084 1.1101 -2.8697 -0.5619 9929TIP3 OH291295 3.644 2.398 1.757 0.0270 -0.9401 -0.3660 9929TIP3 H191296 3.681 2.348 1.685 -0.7959 -1.5170 -0.3994 9929TIP3 H291297 3.607 2.332 1.816 0.2454 -0.4514 0.3318 9930TIP3 OH291298 12.087 4.529 2.546 -0.2570 0.4484 -0.1245 9930TIP3 H191299 12.144 4.544 2.621 -1.3628 -0.1383 0.8724 9930TIP3 H291300 12.054 4.440 2.560 -1.4179 0.7819 -0.6566 9931TIP3 OH291301 7.072 9.648 2.242 0.2731 -0.5277 0.7095 9931TIP3 H191302 7.162 9.615 2.234 -0.0895 -1.3630 -0.0335 9931TIP3 H291303 7.018 9.579 2.204 -0.4463 1.4126 -2.0103 9932TIP3 OH291304 7.524 11.547 3.300 -0.4345 -0.0762 0.3811 9932TIP3 H191305 7.610 11.560 3.338 -0.3366 -1.1708 0.5573 9932TIP3 H291306 7.536 11.476 3.237 -1.2245 -0.2970 0.4668 9933TIP3 OH291307 10.156 3.082 10.898 0.7313 0.7341 0.3042 9933TIP3 H191308 10.164 3.074 10.993 -2.2142 -0.3575 0.5858 9933TIP3 H291309 10.182 2.997 10.864 -2.0192 -0.3329 0.5976 9934TIP3 OH291310 5.349 6.793 8.248 -0.1528 -0.1147 -0.0130 9934TIP3 H191311 5.330 6.711 8.202 1.7789 -1.2523 1.0738 9934TIP3 H291312 5.426 6.774 8.301 -0.0388 2.2363 0.8123 9935TIP3 OH291313 8.966 5.342 1.606 0.1055 -0.4269 -0.4624 9935TIP3 H191314 8.874 5.341 1.632 0.0294 -1.0192 -0.7275 9935TIP3 H291315 8.972 5.273 1.539 0.4265 0.5795 -1.5070 9936TIP3 OH291316 5.899 9.515 10.041 -0.0423 -0.3318 -0.1635 9936TIP3 H191317 5.848 9.522 10.121 -0.9812 1.9451 -0.8548 9936TIP3 H291318 5.922 9.423 10.034 -1.6728 -0.9343 1.6399 9937TIP3 OH291319 9.366 1.950 9.786 -0.8016 -0.3984 -0.2626 9937TIP3 H191320 9.316 1.920 9.861 1.4005 0.2901 1.6253 9937TIP3 H291321 9.350 1.885 9.718 -0.8858 -2.5246 1.6662 9938TIP3 OH291322 9.922 6.113 7.642 -0.3365 0.0036 0.3321 9938TIP3 H191323 9.948 6.166 7.567 1.3926 0.4755 1.2177 9938TIP3 H291324 9.911 6.025 7.607 0.5412 0.2008 -0.4547 9939TIP3 OH291325 10.536 6.672 1.487 -0.0199 0.0091 -0.1878 9939TIP3 H191326 10.570 6.618 1.558 -2.4806 -2.0167 -0.4147 9939TIP3 H291327 10.573 6.759 1.504 2.0697 -1.1216 1.6506 9940TIP3 OH291328 1.891 1.733 9.523 -0.3053 0.1352 0.2766 9940TIP3 H191329 1.823 1.712 9.458 -1.8088 0.1421 1.7730 9940TIP3 H291330 1.922 1.648 9.553 -0.5530 0.1145 0.4795 9941TIP3 OH291331 8.683 2.028 3.204 0.5243 0.2443 0.2749 9941TIP3 H191332 8.705 2.109 3.250 0.5928 0.2900 0.1626 9941TIP3 H291333 8.759 1.972 3.216 1.0901 0.7283 -0.8606 9942TIP3 OH291334 7.312 2.905 1.223 0.2420 0.0919 0.3415 9942TIP3 H191335 7.299 2.946 1.138 -0.7590 -0.6495 0.1051 9942TIP3 H291336 7.402 2.926 1.247 0.5865 0.1934 -0.9628 9943TIP3 OH291337 7.551 5.663 1.437 0.7916 0.0756 0.8074 9943TIP3 H191338 7.481 5.631 1.495 -0.4689 -0.5482 -0.9591 9943TIP3 H291339 7.504 5.712 1.369 2.3985 2.6914 1.4508 9944TIP3 OH291340 10.220 0.276 1.135 0.3243 -0.4027 -0.2637 9944TIP3 H191341 10.151 0.300 1.073 0.1365 -1.0611 -0.3170 9944TIP3 H291342 10.191 0.192 1.172 0.4500 -0.0493 0.6856 9945TIP3 OH291343 8.865 3.805 0.377 1.0955 0.6010 -0.6113 9945TIP3 H191344 8.874 3.713 0.352 1.3777 0.9590 -1.9201 9945TIP3 H291345 8.932 3.818 0.444 -0.1675 -0.5812 0.9642 9946TIP3 OH291346 9.302 10.018 2.407 0.1916 0.3263 0.2021 9946TIP3 H191347 9.228 10.058 2.362 1.0839 3.7306 1.4896 9946TIP3 H291348 9.279 10.022 2.500 1.6692 0.8058 0.5721 9947TIP3 OH291349 10.440 11.898 9.916 -0.1078 0.0341 0.3310 9947TIP3 H191350 10.414 11.828 9.976 1.0428 -0.4279 0.3255 9947TIP3 H291351 10.514 11.861 9.867 -0.8363 0.4992 -1.1831 9948TIP3 OH291352 11.854 0.223 3.286 -0.5191 -0.3904 1.0584 9948TIP3 H191353 11.888 0.226 3.376 0.4257 0.1206 0.6873 9948TIP3 H291354 11.766 0.260 3.293 0.2660 1.5199 1.4638 9949TIP3 OH291355 5.320 11.560 10.067 0.0180 -0.2061 0.3907 9949TIP3 H191356 5.229 11.531 10.082 0.0396 -0.8352 -0.5843 9949TIP3 H291357 5.318 11.654 10.085 -0.6434 -0.3515 1.1622 9950TIP3 OH291358 4.814 10.742 0.148 0.0736 -0.7808 0.6423 9950TIP3 H191359 4.759 10.665 0.155 -0.5718 -0.1775 3.7743 9950TIP3 H291360 4.890 10.723 0.204 0.1717 0.6202 1.0302 9951TIP3 OH291361 8.563 7.817 2.038 -0.2913 -0.7698 0.2083 9951TIP3 H191362 8.529 7.803 1.950 0.0235 -0.7687 0.0840 9951TIP3 H291363 8.535 7.906 2.061 -1.5726 -1.2649 0.6697 9952TIP3 OH291364 6.376 7.601 9.060 0.1194 0.2426 -0.1792 9952TIP3 H191365 6.427 7.662 9.007 0.2270 1.2492 1.0211 9952TIP3 H291366 6.441 7.539 9.094 0.4683 1.0976 0.7716 9953TIP3 OH291367 7.926 0.539 1.341 0.3295 0.2362 -0.0274 9953TIP3 H191368 7.854 0.532 1.403 -0.2708 -0.7243 -0.8085 9953TIP3 H291369 7.904 0.478 1.271 1.7380 0.1781 -0.4514 9954TIP3 OH291370 1.352 0.689 9.872 -0.1000 -0.2710 -0.4518 9954TIP3 H191371 1.263 0.678 9.907 0.1795 0.4141 0.5313 9954TIP3 H291372 1.365 0.784 9.871 1.4689 -0.3980 1.6788 9955TIP3 OH291373 9.078 2.816 9.549 -0.2100 -0.3543 0.1793 9955TIP3 H191374 9.160 2.806 9.500 -0.4896 -1.0624 -0.1610 9955TIP3 H291375 9.091 2.762 9.628 -0.5746 -0.9664 -0.1741 9956TIP3 OH291376 7.913 4.761 4.097 0.3303 -0.4425 0.5599 9956TIP3 H191377 7.912 4.849 4.059 1.2181 0.3102 2.1609 9956TIP3 H291378 7.942 4.704 4.026 1.8267 0.8848 0.0520 9957TIP3 OH291379 0.062 4.803 1.864 0.0366 -0.2368 0.1108 9957TIP3 H191380 0.124 4.786 1.935 1.2539 -0.7970 -1.0282 9957TIP3 H291381 0.116 4.801 1.784 -1.2349 0.6115 -0.8172 9958TIP3 OH291382 11.376 10.357 10.941 0.1734 0.6198 0.2116 9958TIP3 H191383 11.438 10.347 10.869 -0.1610 -1.1854 0.1295 9958TIP3 H291384 11.299 10.396 10.900 -0.4330 -1.3915 -0.7248 9959TIP3 OH291385 7.571 4.911 2.889 0.0018 0.1485 0.1768 9959TIP3 H191386 7.616 4.923 2.973 -0.4389 -1.7684 0.7249 9959TIP3 H291387 7.485 4.877 2.912 0.6759 -2.6568 -1.0913 9960TIP3 OH291388 4.300 0.176 8.191 -0.3911 0.0170 0.2370 9960TIP3 H191389 4.209 0.188 8.164 -1.0776 -1.4192 1.7130 9960TIP3 H291390 4.294 0.125 8.272 1.7776 -1.0741 -0.2245 9961TIP3 OH291391 3.358 8.021 7.881 0.0337 0.7255 -0.3160 9961TIP3 H191392 3.270 8.008 7.844 0.1401 -2.2281 0.2156 9961TIP3 H291393 3.343 8.034 7.975 0.1104 1.8794 -0.4500 9962TIP3 OH291394 2.751 11.393 7.906 -0.7642 -0.7114 -0.7429 9962TIP3 H191395 2.724 11.305 7.933 -0.9079 -0.2342 0.7706 9962TIP3 H291396 2.691 11.452 7.952 0.9102 0.2565 0.3061 9963TIP3 OH291397 7.024 7.390 0.058 0.5241 -0.7987 -0.4481 9963TIP3 H191398 7.028 7.343 0.141 0.0915 -0.4624 -0.2321 9963TIP3 H291399 6.943 7.441 0.063 -1.1508 -3.0416 -2.2585 9964TIP3 OH291400 0.733 9.379 9.412 -0.4755 0.0314 -0.0259 9964TIP3 H191401 0.721 9.285 9.400 0.4950 0.0516 -1.4279 9964TIP3 H291402 0.813 9.387 9.465 0.2461 0.0477 -1.0701 9965TIP3 OH291403 1.414 3.312 0.400 -0.1355 -0.3241 -1.0819 9965TIP3 H191404 1.338 3.333 0.346 0.8469 2.5743 -1.5252 9965TIP3 H291405 1.387 3.336 0.489 -0.1664 -0.4921 -1.0466 9966TIP3 OH291406 3.205 4.868 2.129 0.0535 -0.5933 -0.1570 9966TIP3 H191407 3.241 4.786 2.095 1.0342 -0.6793 1.0067 9966TIP3 H291408 3.156 4.843 2.207 -0.4354 -0.1738 -0.3219 9967TIP3 OH291409 9.307 8.860 2.065 -0.8683 -0.0431 -0.2311 9967TIP3 H191410 9.349 8.869 1.979 -0.6222 0.9014 -0.0164 9967TIP3 H291411 9.368 8.899 2.127 -0.7751 -1.2623 0.4730 9968TIP3 OH291412 8.076 8.668 8.995 -0.5066 -0.4284 0.5086 9968TIP3 H191413 7.998 8.628 8.956 0.3812 -1.2302 -0.5055 9968TIP3 H291414 8.149 8.612 8.967 0.4262 0.1680 1.6129 9969TIP3 OH291415 9.829 7.443 10.473 -0.4499 -0.0000 -0.1395 9969TIP3 H191416 9.779 7.374 10.518 -0.1247 1.2320 2.2981 9969TIP3 H291417 9.896 7.469 10.537 1.3342 0.5541 -2.1341 9970TIP3 OH291418 11.917 8.355 10.247 -0.4001 0.5945 0.4954 9970TIP3 H191419 11.836 8.307 10.262 -0.1423 0.0638 0.2563 9970TIP3 H291420 11.933 8.402 10.329 0.1470 -0.9659 1.3279 9971TIP3 OH291421 10.061 0.396 7.395 -0.3190 0.1707 -0.7205 9971TIP3 H191422 10.008 0.414 7.471 -2.3667 -0.8218 -1.8322 9971TIP3 H291423 10.120 0.471 7.387 -0.3701 0.4930 1.5168 9972TIP3 OH291424 10.319 3.113 0.067 -0.2802 -0.3833 0.1987 9972TIP3 H191425 10.314 3.097 0.161 0.8397 -0.8037 0.2050 9972TIP3 H291426 10.341 3.206 0.059 -1.3810 -0.1046 0.3145 9973TIP3 OH291427 1.286 7.538 0.330 -0.0902 -0.0712 -0.0498 9973TIP3 H191428 1.211 7.512 0.276 -0.1880 -1.9329 0.9105 9973TIP3 H291429 1.246 7.577 0.408 0.0139 0.8177 -0.4262 9974TIP3 OH291430 0.212 10.407 9.258 0.6797 0.0044 0.2151 9974TIP3 H191431 0.188 10.449 9.341 -1.1515 -0.6092 0.0515 9974TIP3 H291432 0.199 10.314 9.274 0.7085 -0.1530 -0.6260 9975TIP3 OH291433 8.717 11.759 8.164 0.0673 0.0887 0.3245 9975TIP3 H191434 8.805 11.757 8.125 -0.1472 1.5736 -0.3065 9975TIP3 H291435 8.663 11.802 8.098 -0.2587 2.9799 2.2886 9976TIP3 OH291436 6.285 7.894 10.461 -0.0078 -0.6477 0.2108 9976TIP3 H191437 6.320 7.971 10.506 1.0485 -0.0352 -1.5797 9976TIP3 H291438 6.226 7.930 10.394 -0.0937 -1.4329 -0.1465 9977TIP3 OH291439 9.226 1.473 8.123 -0.2656 0.1654 -0.0116 9977TIP3 H191440 9.284 1.528 8.175 1.1210 -0.1430 -1.1963 9977TIP3 H291441 9.156 1.449 8.184 0.5199 1.0242 1.2792 9978TIP3 OH291442 1.193 10.994 10.886 -0.0444 0.7326 -0.1286 9978TIP3 H191443 1.172 10.975 10.978 1.9678 -2.3569 -0.1636 9978TIP3 H291444 1.116 10.966 10.838 -0.2489 0.1981 0.4853 9979TIP3 OH291445 9.955 6.275 10.517 -1.0158 0.0230 0.5311 9979TIP3 H191446 9.865 6.243 10.504 -1.4428 0.6218 1.8017 9979TIP3 H291447 9.970 6.265 10.611 -0.5336 1.8583 0.6939 9980TIP3 OH291448 2.261 8.483 10.803 -0.0953 0.1462 -0.3164 9980TIP3 H191449 2.292 8.573 10.794 0.4798 -0.0307 -0.1665 9980TIP3 H291450 2.337 8.429 10.782 -0.5008 -0.3093 -0.6400 9981TIP3 OH291451 7.562 4.727 2.608 0.5342 -0.3305 0.0617 9981TIP3 H191452 7.628 4.708 2.675 -0.2869 0.7123 1.2082 9981TIP3 H291453 7.480 4.732 2.656 -0.2388 -0.6166 -1.2018 9982TIP3 OH291454 9.685 3.232 0.398 -0.0866 -0.1721 -0.3158 9982TIP3 H191455 9.768 3.243 0.350 -0.3081 1.4705 -0.4091 9982TIP3 H291456 9.645 3.154 0.360 1.5206 -1.1504 -0.0904 9983TIP3 OH291457 4.070 10.276 10.395 -0.1728 -0.2295 -0.7179 9983TIP3 H191458 3.977 10.255 10.385 0.3753 -2.2050 -2.2506 9983TIP3 H291459 4.078 10.366 10.362 -2.0785 1.5068 2.9547 9984TIP3 OH291460 12.158 10.506 8.183 -0.2694 0.3560 -0.0697 9984TIP3 H191461 0.072 10.535 8.224 0.5203 -2.7727 0.8198 9984TIP3 H291462 0.019 10.456 8.107 -1.3683 -0.4171 0.0082 9985TIP3 OH291463 0.813 12.118 8.509 -0.2430 -0.3501 -0.2860 9985TIP3 H191464 0.742 12.076 8.557 -1.0405 1.2364 0.0038 9985TIP3 H291465 0.793 12.101 8.417 -0.2525 -1.0603 -0.1532 9986TIP3 OH291466 7.358 3.987 8.863 -0.3058 -0.4799 -0.0541 9986TIP3 H191467 7.419 3.979 8.936 0.6082 0.7426 -0.6300 9986TIP3 H291468 7.299 3.912 8.872 1.6625 -2.1020 0.1759 9987TIP3 OH291469 6.395 10.082 9.249 0.3292 0.4328 -0.3417 9987TIP3 H191470 6.331 10.033 9.196 -1.1082 2.1650 -0.2900 9987TIP3 H291471 6.343 10.149 9.293 1.8470 0.4054 1.5910 9988TIP3 OH291472 0.455 7.440 0.157 0.6528 0.2018 -0.4012 9988TIP3 H191473 0.444 7.349 0.181 3.0921 -0.4431 -1.3389 9988TIP3 H291474 0.412 7.448 0.072 0.3518 -0.0450 -0.2728 9989TIP3 OH291475 4.332 2.668 1.734 -0.0560 -0.2576 -0.4221 9989TIP3 H191476 4.376 2.585 1.716 1.8486 0.0440 2.2266 9989TIP3 H291477 4.252 2.643 1.782 -0.6314 -0.6048 -1.5192 9990TIP3 OH291478 7.654 10.666 1.792 0.2634 0.2480 0.2410 9990TIP3 H191479 7.574 10.615 1.803 1.2799 -2.0159 -1.7967 9990TIP3 H291480 7.670 10.706 1.877 -2.0273 -0.7296 1.1909 9991TIP3 OH291481 3.764 8.064 3.268 -0.4331 0.2725 0.4093 9991TIP3 H191482 3.752 8.100 3.180 0.3056 -1.0898 -0.2805 9991TIP3 H291483 3.675 8.049 3.299 -0.7027 0.5988 -0.1720 9992TIP3 OH291484 4.340 0.440 1.290 -0.6944 -0.1290 -0.3930 9992TIP3 H191485 4.359 0.468 1.200 0.6126 0.2305 -0.0280 9992TIP3 H291486 4.353 0.519 1.343 -0.2517 -0.6225 0.2509 9993TIP3 OH291487 1.401 2.237 3.214 0.0317 0.5443 0.5320 9993TIP3 H191488 1.494 2.247 3.193 -0.5010 -0.5255 -3.1210 9993TIP3 H291489 1.369 2.326 3.227 1.1750 1.1082 -0.3408 9994TIP3 OH291490 10.100 4.330 10.890 0.9616 -0.2414 0.1543 9994TIP3 H191491 10.018 4.369 10.921 -0.2932 -1.0852 -1.9190 9994TIP3 H291492 10.166 4.364 10.950 -0.7338 1.3206 1.2598 9995TIP3 OH291493 0.944 11.473 1.368 0.5050 0.3084 0.2051 9995TIP3 H191494 1.018 11.426 1.332 0.6833 0.9729 -0.3241 9995TIP3 H291495 0.935 11.550 1.312 -1.4129 -0.4234 -0.5659 9996TIP3 OH291496 1.985 10.074 7.731 -0.2905 0.7252 0.0706 9996TIP3 H191497 1.947 10.141 7.788 -0.5604 0.9446 -0.3633 9996TIP3 H291498 1.923 10.002 7.734 -0.2940 0.7283 0.0800 9997TIP3 OH291499 9.542 8.766 2.695 0.0597 -0.1204 -0.4318 9997TIP3 H191500 9.629 8.758 2.735 -0.4028 1.2138 0.9226 9997TIP3 H291501 9.481 8.757 2.768 -0.8491 1.4293 -0.9643 9998TIP3 OH291502 11.214 7.417 9.621 0.0136 -0.1976 0.0523 9998TIP3 H191503 11.275 7.476 9.665 -0.5968 -0.3261 1.1109 9998TIP3 H291504 11.199 7.458 9.536 0.4108 0.6261 0.3669 9999TIP3 OH291505 7.818 5.162 7.523 -0.1223 -0.2724 -0.0472 9999TIP3 H191506 7.895 5.216 7.541 -1.2097 0.4175 3.0880 9999TIP3 H291507 7.768 5.214 7.459 1.5704 -0.4135 -1.5851 10000TIP3 OH291508 10.917 10.494 8.713 0.3798 0.0407 -0.2153 10000TIP3 H191509 10.956 10.509 8.627 -1.0068 -0.5372 -0.9904 10000TIP3 H291510 10.940 10.571 8.764 0.1920 0.9990 -1.5165 10001TIP3 OH291511 8.099 2.463 8.928 -0.1866 -0.2673 -0.4416 10001TIP3 H191512 8.096 2.518 8.850 -1.6761 -1.2398 -1.1229 10001TIP3 H291513 8.014 2.475 8.970 -0.1525 -1.2658 -0.0514 10002TIP3 OH291514 1.364 11.653 9.841 0.3021 0.2788 -0.6781 10002TIP3 H191515 1.421 11.715 9.795 0.9802 0.0272 -0.2031 10002TIP3 H291516 1.340 11.699 9.921 0.7224 -0.0205 -0.3729 10003TIP3 OH291517 10.202 1.201 3.743 0.4187 -0.2189 0.1363 10003TIP3 H191518 10.176 1.137 3.677 1.9869 -1.3883 0.5963 10003TIP3 H291519 10.136 1.193 3.811 -0.2966 -0.1844 -0.5449 10004TIP3 OH291520 4.127 3.191 1.512 -0.2117 -0.0551 0.3848 10004TIP3 H191521 4.124 3.180 1.417 0.4806 0.3198 0.3091 10004TIP3 H291522 4.048 3.242 1.533 0.5147 1.3836 -0.2272 10005TIP3 OH291523 4.698 8.797 1.945 0.4436 0.1528 0.0160 10005TIP3 H191524 4.751 8.768 2.019 -0.8534 -0.3601 0.7646 10005TIP3 H291525 4.613 8.819 1.982 -0.0925 0.3323 -1.2503 10006TIP3 OH291526 2.725 1.875 1.018 -0.3725 0.3685 -0.1405 10006TIP3 H191527 2.717 1.901 0.926 -1.7084 -1.6328 -0.6786 10006TIP3 H291528 2.794 1.809 1.017 -0.1927 0.5510 0.3444 10007TIP3 OH291529 9.124 9.386 1.054 0.1107 -0.2925 0.2507 10007TIP3 H191530 9.111 9.478 1.031 -2.1876 0.0845 2.5047 10007TIP3 H291531 9.085 9.337 0.982 3.3781 0.2942 -2.1098 10008TIP3 OH291532 1.610 11.468 3.661 1.0665 -0.4910 -0.0685 10008TIP3 H191533 1.636 11.442 3.573 0.3586 1.5059 -0.9064 10008TIP3 H291534 1.688 11.509 3.698 0.9719 -0.1353 -0.2618 10009TIP3 OH291535 7.485 8.232 0.622 -0.0840 -0.5893 -0.0441 10009TIP3 H191536 7.392 8.250 0.633 -0.0981 -0.5678 -0.1903 10009TIP3 H291537 7.494 8.211 0.529 0.3362 1.0952 -0.4185 10010TIP3 OH291538 3.857 6.807 1.922 0.0840 -0.2109 -0.1609 10010TIP3 H191539 3.840 6.779 1.832 0.2834 -1.0213 0.0495 10010TIP3 H291540 3.951 6.791 1.934 0.1219 0.1977 0.0885 10011TIP3 OH291541 0.829 7.469 2.373 -0.3428 -0.7162 -0.0940 10011TIP3 H191542 0.882 7.542 2.405 -0.7698 -0.3382 -0.2430 10011TIP3 H291543 0.872 7.391 2.408 0.6072 -0.4500 -0.6232 10012TIP3 OH291544 11.219 9.490 0.564 0.1282 -0.6950 0.3967 10012TIP3 H191545 11.138 9.438 0.559 0.1771 -0.7014 -0.6248 10012TIP3 H291546 11.263 9.458 0.642 -0.6022 -1.0799 0.6623 10013TIP3 OH291547 1.728 11.401 8.897 0.0358 -0.1044 0.2225 10013TIP3 H191548 1.686 11.487 8.899 -1.3253 -0.6524 -1.8425 10013TIP3 H291549 1.715 11.370 8.808 0.9349 -2.2638 0.7786 10014TIP3 OH291550 11.494 1.704 8.087 0.4453 0.8250 -0.5100 10014TIP3 H191551 11.500 1.793 8.120 0.0848 0.7270 -0.1533 10014TIP3 H291552 11.424 1.707 8.021 1.0126 0.9750 -1.1148 10015TIP3 OH291553 3.584 2.107 7.273 -0.2597 0.5490 -0.2893 10015TIP3 H191554 3.516 2.072 7.217 0.2740 1.3880 -1.5016 10015TIP3 H291555 3.662 2.056 7.252 0.1253 1.3699 -0.8699 10016TIP3 OH291556 9.591 6.631 1.521 -0.2970 -0.7086 0.1940 10016TIP3 H191557 9.654 6.670 1.581 2.7417 -1.8117 -1.9987 10016TIP3 H291558 9.537 6.574 1.576 -1.0655 2.0274 2.5223 10017TIP3 OH291559 9.748 12.040 1.188 -0.2414 0.6077 0.2750 10017TIP3 H191560 9.744 12.035 1.093 0.6213 -0.1256 0.2616 10017TIP3 H291561 9.768 11.951 1.216 -1.0010 0.7067 1.1831 10018TIP3 OH291562 2.096 8.314 2.292 -0.2931 -0.1885 -0.1118 10018TIP3 H191563 2.141 8.230 2.294 -0.5849 -0.3371 0.4701 10018TIP3 H291564 2.165 8.379 2.278 -0.1432 -0.5735 -1.2146 10019TIP3 OH291565 6.806 11.411 1.353 0.0235 -0.3995 0.0588 10019TIP3 H191566 6.865 11.473 1.396 -0.0068 -0.8124 0.7042 10019TIP3 H291567 6.842 11.325 1.373 0.3660 -0.5870 -1.2830 10020TIP3 OH291568 3.235 0.569 1.391 0.2278 0.0164 -0.5258 10020TIP3 H191569 3.215 0.661 1.370 1.2057 0.1031 -1.1549 10020TIP3 H291570 3.260 0.531 1.308 0.9089 -0.5352 -0.0746 10021TIP3 OH291571 10.662 3.300 0.887 -0.0838 0.1040 -0.1329 10021TIP3 H191572 10.723 3.344 0.828 0.6284 -0.1317 0.4304 10021TIP3 H291573 10.681 3.336 0.974 1.8163 -2.6180 0.6978 10022TIP3 OH291574 5.256 5.462 0.684 0.0998 -0.0158 -0.4367 10022TIP3 H191575 5.290 5.372 0.679 -4.0164 -1.8019 -0.6159 10022TIP3 H291576 5.238 5.486 0.593 1.4767 1.2103 -0.4222 10023TIP3 OH291577 0.426 9.628 7.037 -0.6554 0.0833 0.5578 10023TIP3 H191578 0.354 9.666 7.087 0.9355 1.4650 1.9160 10023TIP3 H291579 0.393 9.544 7.006 -1.5563 -1.1805 4.4693 10024TIP3 OH291580 8.600 6.255 9.365 0.0424 0.1353 -0.1922 10024TIP3 H191581 8.597 6.274 9.458 1.7235 0.3530 -0.1549 10024TIP3 H291582 8.518 6.290 9.330 -1.1086 -0.9363 1.3589 10025TIP3 OH291583 0.065 8.417 3.372 0.0071 -0.4491 -0.4187 10025TIP3 H191584 12.167 8.360 3.412 -0.6937 0.8765 0.4098 10025TIP3 H291585 0.076 8.488 3.435 0.1395 0.8212 -1.8168 10026TIP3 OH291586 5.670 10.829 1.628 0.1921 0.6003 0.2907 10026TIP3 H191587 5.737 10.773 1.589 -0.9525 -0.6510 0.0560 10026TIP3 H291588 5.685 10.822 1.722 -0.0444 -0.2662 0.2731 10027TIP3 OH291589 0.270 8.266 0.643 1.2119 0.1565 0.3289 10027TIP3 H191590 0.199 8.323 0.673 1.1507 0.6354 -0.6800 10027TIP3 H291591 0.309 8.314 0.569 1.3589 -0.9699 -0.3481 10028TIP3 OH291592 0.301 11.444 9.458 0.4775 -0.3017 -0.1545 10028TIP3 H191593 0.353 11.455 9.537 -0.1751 0.1858 0.2188 10028TIP3 H291594 0.213 11.424 9.490 0.7445 -2.8987 -0.7703 10029TIP3 OH291595 10.326 2.978 2.187 0.5393 -0.7513 -0.3297 10029TIP3 H191596 10.282 2.913 2.240 1.5993 -0.8428 0.4706 10029TIP3 H291597 10.344 3.051 2.247 1.4974 -0.7373 -0.6152 10030TIP3 OH291598 8.914 8.086 8.610 -0.0286 0.1012 0.5438 10030TIP3 H191599 8.822 8.103 8.632 0.1844 1.8407 0.2606 10030TIP3 H291600 8.922 8.111 8.518 0.1307 -2.7541 -0.3018 10031TIP3 OH291601 1.881 2.351 1.057 -0.2077 -0.1605 0.0040 10031TIP3 H191602 1.852 2.366 1.147 -0.1610 -1.2471 0.2100 10031TIP3 H291603 1.939 2.275 1.063 2.9774 2.0428 -0.3385 10032TIP3 OH291604 9.971 0.807 10.766 0.2704 0.0753 0.1038 10032TIP3 H191605 9.994 0.845 10.851 -0.0073 0.0175 0.2053 10032TIP3 H291606 10.035 0.844 10.705 0.8499 -0.3432 0.4397 10033TIP3 OH291607 10.319 5.468 0.444 0.1568 -0.2203 -0.5079 10033TIP3 H191608 10.407 5.499 0.464 0.2045 -0.3069 -0.5823 10033TIP3 H291609 10.285 5.532 0.381 0.1895 -0.2213 -0.5265 10034TIP3 OH291610 6.885 0.596 1.880 -0.0641 -0.3772 0.3706 10034TIP3 H191611 6.861 0.510 1.848 -2.2116 0.6236 -0.9087 10034TIP3 H291612 6.965 0.618 1.831 -1.2719 -0.3770 -1.7186 10035TIP3 OH291613 10.646 6.935 9.084 0.5815 0.2355 -0.0862 10035TIP3 H191614 10.665 7.014 9.135 -2.4467 0.7058 0.5166 10035TIP3 H291615 10.662 6.862 9.145 1.7573 0.4511 -0.1121 10036TIP3 OH291616 6.100 12.005 10.035 0.2878 0.0096 0.1399 10036TIP3 H191617 6.089 11.944 10.108 -0.4216 -0.6090 -0.4684 10036TIP3 H291618 6.149 12.078 10.072 -1.6445 0.5595 1.7296 10037TIP3 OH291619 9.263 1.750 10.844 -0.0423 -0.0885 0.1666 10037TIP3 H191620 9.284 1.723 10.934 1.0585 1.4445 0.4197 10037TIP3 H291621 9.263 1.846 10.848 -1.8069 0.0073 -1.0933 10038TIP3 OH291622 2.501 12.060 10.112 0.3518 -0.0648 -0.1986 10038TIP3 H191623 2.468 12.102 10.033 1.0884 0.1560 -0.3945 10038TIP3 H291624 2.432 11.997 10.136 1.4485 -2.4948 -2.8496 10039TIP3 OH291625 1.025 9.909 1.654 0.2095 0.5150 0.0089 10039TIP3 H191626 1.014 9.928 1.747 0.0678 0.2474 0.0473 10039TIP3 H291627 0.938 9.884 1.624 0.0807 1.3675 -0.3763 10040TIP3 OH291628 4.531 4.535 9.739 -0.0747 -0.0632 -0.7233 10040TIP3 H191629 4.590 4.481 9.792 0.0715 -1.5406 -2.3219 10040TIP3 H291630 4.586 4.566 9.667 -1.1663 -1.4003 -2.1987 10041TIP3 OH291631 11.385 3.921 9.860 0.0647 0.2716 -0.5625 10041TIP3 H191632 11.420 3.837 9.892 0.2347 -0.0959 -1.6449 10041TIP3 H291633 11.442 3.987 9.899 -0.4000 -0.0671 0.7368 10042TIP3 OH291634 1.586 1.164 8.897 -0.5562 0.0734 0.0817 10042TIP3 H191635 1.492 1.154 8.883 -0.3418 -0.9853 -0.7319 10042TIP3 H291636 1.627 1.114 8.826 0.6257 0.5245 0.4102 10043TIP3 OH291637 0.649 11.026 10.522 -0.1364 -0.3593 -0.5032 10043TIP3 H191638 0.557 11.001 10.528 -0.1710 -0.2252 -0.4679 10043TIP3 H291639 0.698 10.944 10.535 -0.2613 -0.5249 -1.0632 10044TIP3 OH291640 4.367 7.675 7.957 0.0802 -0.4810 0.5454 10044TIP3 H191641 4.344 7.584 7.940 0.7470 -0.6236 0.3900 10044TIP3 H291642 4.461 7.673 7.974 0.8279 0.5940 -2.7002 10045TIP3 OH291643 6.251 3.086 2.541 -0.1058 -0.0852 0.2824 10045TIP3 H191644 6.254 3.179 2.564 -0.6912 0.0122 -0.0351 10045TIP3 H291645 6.339 3.054 2.561 0.5334 0.8477 -0.8819 10046TIP3 OH291646 10.867 9.167 1.516 0.1434 -0.4921 0.4200 10046TIP3 H191647 10.860 9.179 1.611 -2.1112 -0.2656 0.2813 10046TIP3 H291648 10.811 9.092 1.497 0.9469 -0.8344 -0.6880 10047TIP3 OH291649 11.426 4.460 8.840 0.0732 -0.5282 -0.0633 10047TIP3 H191650 11.332 4.475 8.842 0.0963 -0.4912 0.9050 10047TIP3 H291651 11.442 4.395 8.908 1.0380 1.2211 1.4800 10048TIP3 OH291652 3.354 3.227 9.465 0.3283 -0.6105 -0.1931 10048TIP3 H191653 3.411 3.302 9.480 2.1244 -2.0668 0.6682 10048TIP3 H291654 3.394 3.181 9.392 -0.1761 -1.2684 -0.0635 10049TIP3 OH291655 5.930 12.068 8.587 0.2728 0.2293 -0.2298 10049TIP3 H191656 5.930 12.133 8.657 -2.3475 0.8153 -0.6809 10049TIP3 H291657 5.877 11.996 8.621 3.4708 -2.0224 0.4394 10050TIP3 OH291658 7.715 5.826 2.544 -0.1408 -0.5399 -0.2154 10050TIP3 H191659 7.664 5.862 2.471 0.9250 -0.1948 -0.8037 10050TIP3 H291660 7.649 5.799 2.607 -1.1446 -1.7515 -1.7071 10051TIP3 OH291661 6.854 3.563 3.307 0.3005 -0.3874 0.4125 10051TIP3 H191662 6.784 3.542 3.370 0.7610 -1.7591 0.4984 10051TIP3 H291663 6.922 3.605 3.360 -0.1392 0.3012 0.4527 10052TIP3 OH291664 8.504 10.380 1.461 0.3754 0.1526 0.1496 10052TIP3 H191665 8.539 10.333 1.385 -1.8742 0.0118 -0.8851 10052TIP3 H291666 8.409 10.376 1.449 0.0215 4.0115 0.6261 10053TIP3 OH291667 8.909 3.624 8.321 0.3100 -0.9286 0.0120 10053TIP3 H191668 8.921 3.577 8.239 1.7782 0.7385 -0.8040 10053TIP3 H291669 8.822 3.662 8.315 0.3954 -0.8418 -0.7626 10054TIP3 OH291670 10.218 0.761 7.786 -0.3241 0.8147 -0.1544 10054TIP3 H191671 10.191 0.672 7.808 0.6799 0.7583 0.9516 10054TIP3 H291672 10.168 0.783 7.708 -1.3110 -0.3584 0.1230 10055TIP3 OH291673 11.247 0.322 7.596 -0.2195 -0.3298 -0.0393 10055TIP3 H191674 11.161 0.353 7.567 -1.4942 0.6512 4.0769 10055TIP3 H291675 11.299 0.402 7.609 1.7784 -0.9386 -3.2343 10056TIP3 OH291676 10.156 1.384 0.682 -0.0628 -0.8425 0.1955 10056TIP3 H191677 10.129 1.380 0.774 0.9836 -0.7077 0.5109 10056TIP3 H291678 10.172 1.477 0.665 -1.3337 -0.7143 -0.4584 10057TIP3 OH291679 5.594 4.277 1.092 -0.0512 -0.4604 0.0021 10057TIP3 H191680 5.631 4.312 1.173 -2.0496 -1.1476 1.2803 10057TIP3 H291681 5.669 4.242 1.045 1.1133 -0.5294 1.7984 10058TIP3 OH291682 0.986 12.044 0.861 -0.1898 -0.3308 1.0459 10058TIP3 H191683 1.024 11.982 0.799 -3.6031 -1.3435 -0.2953 10058TIP3 H291684 0.926 11.991 0.913 -4.4027 1.7899 -1.1249 10059TIP3 OH291685 0.350 8.343 8.880 0.0633 -0.0323 -0.2467 10059TIP3 H191686 0.402 8.291 8.941 -0.1280 1.7039 1.4977 10059TIP3 H291687 0.298 8.279 8.832 1.7504 -1.6098 -0.0776 10060TIP3 OH291688 5.153 12.105 10.441 -0.9763 0.4569 0.1736 10060TIP3 H191689 5.245 12.123 10.457 -0.9716 -0.2559 1.0238 10060TIP3 H291690 5.109 12.127 10.523 -1.3620 -0.5298 0.2492 10061TIP3 OH291691 1.533 5.814 10.967 0.2375 -0.1837 -0.6793 10061TIP3 H191692 1.511 5.768 10.886 1.5295 1.8414 -2.2958 10061TIP3 H291693 1.573 5.748 11.023 -2.3802 -2.0732 -0.8586 10062TIP3 OH291694 7.644 11.179 7.779 -0.1116 0.3011 0.2995 10062TIP3 H191695 7.645 11.254 7.839 0.6588 -0.0821 0.7841 10062TIP3 H291696 7.653 11.218 7.692 3.5147 0.6821 0.7048 10063TIP3 OH291697 0.298 6.896 9.501 0.0562 -0.1234 -0.1847 10063TIP3 H191698 0.243 6.939 9.566 -0.2764 0.3721 -0.7862 10063TIP3 H291699 0.241 6.881 9.426 0.4856 -0.5118 -0.4430 10064TIP3 OH291700 0.901 1.486 8.111 0.3315 0.2891 0.4697 10064TIP3 H191701 0.853 1.419 8.158 -2.7319 1.0853 -1.2513 10064TIP3 H291702 0.838 1.558 8.100 2.5169 2.2244 -0.3570 10065TIP3 OH291703 6.943 10.875 2.495 1.0248 -0.4688 -0.0879 10065TIP3 H191704 6.966 10.954 2.545 0.3436 -0.1597 -0.2588 10065TIP3 H291705 6.981 10.803 2.547 -1.4379 -0.3512 2.0584 10066TIP3 OH291706 9.802 8.953 8.234 -0.3154 0.2550 -0.3275 10066TIP3 H191707 9.886 8.918 8.204 -0.3047 -0.8817 0.9559 10066TIP3 H291708 9.824 9.002 8.314 -1.0399 -1.2404 0.8199 10067TIP3 OH291709 8.749 5.956 2.299 -0.0779 0.0612 -0.2169 10067TIP3 H191710 8.832 5.984 2.336 -0.7130 -0.6460 1.9305 10067TIP3 H291711 8.772 5.896 2.228 1.3368 -1.8910 1.7342 10068TIP3 OH291712 9.728 1.012 8.969 -0.2315 -0.1195 -0.1624 10068TIP3 H191713 9.741 0.988 9.061 0.2147 -2.5931 -0.8006 10068TIP3 H291714 9.633 1.020 8.959 -0.5285 -2.6706 -0.0469 10069TIP3 OH291715 2.903 3.698 0.176 -0.0613 -0.2181 0.1141 10069TIP3 H191716 2.843 3.742 0.117 -0.4949 -0.1127 0.6195 10069TIP3 H291717 2.885 3.604 0.164 0.5135 -0.2410 -0.5998 10070TIP3 OH291718 5.973 2.929 9.389 0.2111 0.2340 -0.3255 10070TIP3 H191719 5.981 2.838 9.418 1.4514 0.6864 0.8462 10070TIP3 H291720 6.059 2.967 9.406 -0.7947 2.0941 0.8545 10071TIP3 OH291721 9.081 0.103 3.252 0.4762 -0.1912 0.1645 10071TIP3 H191722 9.154 0.050 3.285 1.2136 -0.6264 -2.0200 10071TIP3 H291723 9.122 0.180 3.214 -0.5411 1.6971 2.5866 10072TIP3 OH291724 1.979 2.966 2.920 -0.4140 0.1486 -0.4138 10072TIP3 H191725 2.040 3.035 2.946 -0.3088 -0.4563 1.0402 10072TIP3 H291726 2.023 2.885 2.944 -2.0170 -0.2814 1.2798 10073TIP3 OH291727 10.465 11.233 0.068 0.1620 -0.3808 0.1713 10073TIP3 H191728 10.520 11.309 0.049 2.2626 -2.0645 -1.0608 10073TIP3 H291729 10.380 11.255 0.029 1.1603 0.7495 -1.5571 10074TIP3 OH291730 2.663 9.304 10.947 -0.4334 0.6064 0.1430 10074TIP3 H191731 2.692 9.394 10.932 -2.3085 1.3617 0.7220 10074TIP3 H291732 2.580 9.298 10.900 0.1932 -1.2085 -0.8396 10075TIP3 OH291733 9.221 11.869 0.043 0.4774 -0.1828 -0.5546 10075TIP3 H191734 9.134 11.905 0.059 0.3810 -0.4927 -0.3749 10075TIP3 H291735 9.253 11.917 11.034 -0.1252 -0.5389 -1.0413 10076TIP3 OH291736 0.293 10.820 2.348 0.6592 -0.1175 0.6130 10076TIP3 H191737 0.359 10.778 2.293 1.4877 -0.4080 1.7888 10076TIP3 H291738 0.298 10.913 2.326 0.9351 -0.2411 0.1537 10077TIP3 OH291739 6.934 9.982 10.220 -0.0945 0.3770 0.7277 10077TIP3 H191740 6.962 10.070 10.194 -1.2427 0.5135 -0.1303 10077TIP3 H291741 6.938 9.931 10.139 -0.2718 -0.1357 1.0368 10078TIP3 OH291742 1.431 11.777 3.462 0.1805 -0.2743 0.3847 10078TIP3 H191743 1.525 11.790 3.468 0.0648 0.3083 1.0671 10078TIP3 H291744 1.418 11.728 3.380 1.0870 -0.5635 0.4062 10079TIP3 OH291745 0.885 8.213 7.612 -0.0738 0.3625 -0.3951 10079TIP3 H191746 0.957 8.231 7.672 1.3894 0.1059 -1.9951 10079TIP3 H291747 0.924 8.160 7.543 -1.8304 0.1396 -1.2643 10080TIP3 OH291748 5.515 8.042 10.119 -0.1331 -0.3143 0.9044 10080TIP3 H191749 5.585 8.098 10.154 0.0787 -0.2012 0.3145 10080TIP3 H291750 5.500 8.076 10.031 0.3030 -1.4636 0.3690 10081TIP3 OH291751 7.392 1.815 0.403 0.4856 0.3751 0.4393 10081TIP3 H191752 7.449 1.809 0.479 0.5647 2.4613 0.5951 10081TIP3 H291753 7.307 1.784 0.434 0.9829 -0.6684 0.8052 10082TIP3 OH291754 10.594 11.477 9.188 -0.4076 0.1315 -0.6061 10082TIP3 H191755 10.658 11.444 9.252 1.2529 0.9653 -1.7544 10082TIP3 H291756 10.593 11.410 9.119 1.6602 1.5032 -2.0940 10083TIP3 OH291757 6.971 11.574 8.300 -0.3544 -0.8327 0.4242 10083TIP3 H191758 6.936 11.661 8.278 -1.3383 -1.1074 0.8314 10083TIP3 H291759 7.003 11.540 8.217 -1.3722 -0.6887 -0.0492 10084TIP3 OH291760 4.705 8.096 8.885 0.9503 -0.9166 -0.1872 10084TIP3 H191761 4.721 8.026 8.949 1.7568 1.1204 1.9813 10084TIP3 H291762 4.625 8.138 8.915 0.4277 -0.9141 -1.5241 10085TIP3 OH291763 2.382 9.987 8.289 0.8405 0.0489 0.0020 10085TIP3 H191764 2.478 9.995 8.296 1.0594 -1.0606 -1.4087 10085TIP3 H291765 2.365 9.894 8.302 -0.1265 0.3277 0.8193 10086TIP3 OH291766 6.367 1.298 2.794 0.3512 0.0687 0.1770 10086TIP3 H191767 6.278 1.268 2.775 0.4384 0.4446 -0.9078 10086TIP3 H291768 6.417 1.217 2.810 0.2475 -0.2864 -1.1900 10087TIP3 OH291769 3.676 3.319 8.214 0.0021 0.1749 -0.2243 10087TIP3 H191770 3.769 3.313 8.190 -0.3179 -0.8168 -1.2863 10087TIP3 H291771 3.629 3.294 8.135 -1.1987 1.2197 0.1328 10088TIP3 OH291772 11.202 5.713 9.662 -0.0941 0.5648 -0.0606 10088TIP3 H191773 11.109 5.734 9.665 0.0976 1.3946 1.1218 10088TIP3 H291774 11.244 5.788 9.706 1.1159 0.1738 -0.5161 10089TIP3 OH291775 10.678 11.908 0.708 0.1949 -0.5934 0.2203 10089TIP3 H191776 10.626 11.977 0.667 0.1792 -0.1363 0.9931 10089TIP3 H291777 10.761 11.909 0.661 -0.3037 -0.9874 -0.6871 10090TIP3 OH291778 2.991 6.767 9.611 -0.4939 0.0482 0.2222 10090TIP3 H191779 3.001 6.853 9.571 0.6373 0.1768 0.7393 10090TIP3 H291780 3.076 6.749 9.652 0.1298 -2.2910 -1.8097 10091TIP3 OH291781 0.474 6.627 10.214 -0.0262 0.3848 0.2982 10091TIP3 H191782 0.480 6.664 10.126 -0.7993 0.6817 0.3549 10091TIP3 H291783 0.557 6.581 10.228 1.0050 2.1468 0.2519 10092TIP3 OH291784 9.997 9.413 3.122 0.5657 0.5392 -0.1132 10092TIP3 H191785 9.935 9.485 3.119 0.2958 0.2893 -0.8877 10092TIP3 H291786 10.071 9.446 3.174 -0.2345 0.8051 0.8751 10093TIP3 OH291787 6.029 7.621 8.140 0.0064 0.4741 -0.4190 10093TIP3 H191788 6.004 7.617 8.048 0.4456 1.3858 -0.5885 10093TIP3 H291789 5.967 7.683 8.179 -1.9440 -1.8973 0.5231 10094TIP3 OH291790 5.930 5.431 3.155 0.2540 0.1511 -0.4666 10094TIP3 H191791 5.868 5.377 3.205 0.2395 2.4791 2.2688 10094TIP3 H291792 5.874 5.488 3.102 0.2369 -1.1485 -1.9057 10095TIP3 OH291793 3.695 8.191 2.512 -0.0287 0.3774 1.1622 10095TIP3 H191794 3.623 8.245 2.543 -0.0241 1.0227 0.1067 10095TIP3 H291795 3.654 8.125 2.456 0.3001 1.7236 -0.7527 10096TIP3 OH291796 8.160 4.632 2.349 -0.1669 -0.1632 0.0822 10096TIP3 H191797 8.220 4.705 2.365 -0.1592 -0.4673 1.6028 10096TIP3 H291798 8.080 4.673 2.315 0.8029 0.2607 -1.8251 10097TIP3 OH291799 9.494 5.454 10.764 -0.3478 -0.2949 0.4678 10097TIP3 H191800 9.429 5.518 10.734 0.6210 0.0998 -0.9101 10097TIP3 H291801 9.567 5.508 10.795 -0.8386 -0.7211 2.5403 10098TIP3 OH291802 11.383 6.064 3.411 0.2283 0.6036 -0.0141 10098TIP3 H191803 11.373 6.157 3.428 0.7435 1.3331 -3.0427 10098TIP3 H291804 11.433 6.030 3.485 2.8224 3.4124 -0.2826 10099TIP3 OH291805 11.954 3.497 10.988 1.2818 -0.6213 -0.5760 10099TIP3 H191806 11.904 3.424 10.952 2.1180 -1.2622 -0.4610 10099TIP3 H291807 11.937 3.493 0.014 1.1286 -0.5093 -0.5980 10100TIP3 OH291808 9.307 4.403 9.388 0.2758 0.4521 0.1910 10100TIP3 H191809 9.366 4.417 9.314 -2.0855 0.7801 -1.7653 10100TIP3 H291810 9.285 4.310 9.385 -3.8003 1.2284 -2.9886 10101TIP3 OH291811 5.874 10.334 8.769 0.2128 -0.1607 -0.1434 10101TIP3 H191812 5.949 10.327 8.828 2.1301 -1.8149 -2.5979 10101TIP3 H291813 5.892 10.411 8.715 -0.6247 0.2921 0.2006 10102TIP3 OH291814 6.349 1.396 3.047 -0.1465 0.2229 -0.0391 10102TIP3 H191815 6.312 1.318 3.089 0.9259 -0.6522 -0.6855 10102TIP3 H291816 6.360 1.371 2.955 1.6455 0.5984 0.0494 10103TIP3 OH291817 6.080 5.783 8.943 0.6565 -0.0207 -0.1335 10103TIP3 H191818 5.994 5.776 8.903 0.1234 1.3688 0.7172 10103TIP3 H291819 6.119 5.696 8.932 -1.9505 -1.6007 1.9251 10104TIP3 OH291820 4.113 1.779 3.273 -0.0733 0.2014 -0.2942 10104TIP3 H191821 4.056 1.794 3.349 2.8948 0.8806 1.9607 10104TIP3 H291822 4.156 1.696 3.291 1.3379 0.8003 -0.7917 10105TIP3 OH291823 8.068 8.861 9.938 -0.0447 -0.3657 1.0183 10105TIP3 H191824 8.031 8.928 9.996 -1.4687 0.1352 -0.3817 10105TIP3 H291825 8.014 8.865 9.859 1.7188 -1.1313 -0.3012 10106TIP3 OH291826 10.973 2.445 9.302 -0.3194 0.5614 -0.5302 10106TIP3 H191827 10.960 2.534 9.269 -0.2265 0.5394 -0.6260 10106TIP3 H291828 10.905 2.434 9.369 -0.2176 0.7688 -0.3896 10107TIP3 OH291829 8.817 3.188 2.834 0.2222 0.8664 -0.0547 10107TIP3 H191830 8.770 3.214 2.755 -3.5960 -0.1457 1.6455 10107TIP3 H291831 8.829 3.094 2.825 -1.3332 0.5259 0.9729 10108TIP3 OH291832 4.266 0.605 2.002 0.1735 -0.8431 0.0199 10108TIP3 H191833 4.233 0.634 2.087 -1.1607 0.0665 -0.7606 10108TIP3 H291834 4.357 0.635 2.001 -0.3603 0.9301 0.3735 10109TIP3 OH291835 7.048 0.238 8.940 0.2732 -0.1707 -0.1896 10109TIP3 H191836 7.026 0.330 8.927 1.1249 -0.0551 -0.9108 10109TIP3 H291837 7.140 0.239 8.966 0.3711 -0.8287 -0.4889 10110TIP3 OH291838 6.009 11.492 2.034 -0.0480 -0.0299 0.1682 10110TIP3 H191839 6.098 11.506 2.068 0.0916 0.7173 -0.4759 10110TIP3 H291840 5.987 11.403 2.061 0.2836 0.3199 1.6971 10111TIP3 OH291841 6.594 8.580 1.982 -0.0775 -0.6905 -0.5629 10111TIP3 H191842 6.537 8.560 2.056 -0.1205 0.8038 -0.1628 10111TIP3 H291843 6.565 8.521 1.913 -1.6973 -0.4016 -0.1729 10112TIP3 OH291844 3.838 10.721 9.337 -0.0617 0.1017 0.0279 10112TIP3 H191845 3.907 10.779 9.367 -0.7828 0.7705 0.4480 10112TIP3 H291846 3.762 10.778 9.326 -0.7826 -0.7474 0.4026 10113TIP3 OH291847 2.933 2.562 9.690 0.1316 0.7103 -0.2273 10113TIP3 H191848 3.026 2.581 9.676 0.6028 -0.5810 0.9468 10113TIP3 H291849 2.898 2.642 9.727 1.6009 0.1600 2.6487 10114TIP3 OH291850 7.991 8.206 2.750 -0.2939 -0.3169 -0.3778 10114TIP3 H191851 7.901 8.182 2.728 -0.9736 -0.0344 1.8417 10114TIP3 H291852 8.044 8.133 2.718 -1.1841 -0.1552 -2.3722 10115TIP3 OH291853 2.030 4.113 11.051 0.1116 -0.4552 0.2999 10115TIP3 H191854 1.973 4.111 0.060 -0.2217 3.1164 0.3091 10115TIP3 H291855 2.100 4.174 0.007 0.4636 0.0959 -1.9310 10116TIP3 OH291856 3.131 9.833 0.700 0.0536 -0.2435 -0.6317 10116TIP3 H191857 3.153 9.812 0.609 -1.2677 1.0157 -1.2973 10116TIP3 H291858 3.123 9.748 0.743 2.1212 -0.8373 -1.2902 10117TIP3 OH291859 6.072 9.901 2.492 -0.2418 -0.2755 -0.4762 10117TIP3 H191860 6.111 9.828 2.444 -1.7570 -2.0324 0.8106 10117TIP3 H291861 6.143 9.964 2.502 1.5729 -2.2362 -0.3464 10118TIP3 OH291862 3.522 1.772 4.344 -0.8001 0.3834 -0.4579 10118TIP3 H191863 3.515 1.747 4.436 1.7680 -1.3398 -0.6209 10118TIP3 H291864 3.583 1.846 4.344 -3.5753 2.8181 -0.5506 10119TIP3 OH291865 3.533 4.843 1.405 0.5383 0.4253 -0.1671 10119TIP3 H191866 3.477 4.793 1.463 1.3455 -0.6429 -0.2734 10119TIP3 H291867 3.485 4.849 1.323 1.0124 -1.4703 -0.6303 10120TIP3 OH291868 5.859 1.010 9.359 0.1340 -0.4613 -0.2870 10120TIP3 H191869 5.827 0.937 9.411 -0.8602 -1.2161 -1.8797 10120TIP3 H291870 5.892 1.073 9.423 -2.7829 -0.4578 1.3783 10121TIP3 OH291871 7.174 4.862 3.468 0.4265 -0.3928 -0.6616 10121TIP3 H191872 7.090 4.875 3.423 -0.4618 -1.2910 0.6635 10121TIP3 H291873 7.150 4.830 3.555 2.1125 0.7161 0.2758 10122TIP3 OH291874 3.160 9.614 8.798 -0.0521 -0.2877 -0.6911 10122TIP3 H191875 3.240 9.571 8.768 0.6904 0.2271 0.4783 10122TIP3 H291876 3.155 9.594 8.892 -1.2635 -0.2571 -0.7328 10123TIP3 OH291877 2.354 6.763 1.851 -0.2163 -0.1864 0.6406 10123TIP3 H191878 2.265 6.750 1.883 -0.8744 -1.2393 -1.4119 10123TIP3 H291879 2.362 6.858 1.839 -2.3434 -0.2327 -2.2908 10124TIP3 OH291880 5.125 8.218 10.791 -0.1543 0.0578 -0.6026 10124TIP3 H191881 5.159 8.233 10.703 -1.0182 1.2522 -0.7593 10124TIP3 H291882 5.142 8.300 10.838 -0.2583 -0.3451 0.1511 10125TIP3 OH291883 10.477 10.990 10.558 -0.2314 0.2181 0.2380 10125TIP3 H191884 10.522 10.946 10.486 1.2515 2.3399 -0.2301 10125TIP3 H291885 10.490 10.932 10.634 -0.7690 -1.4553 -0.9000 10126TIP3 OH291886 4.200 11.313 2.409 -0.5535 0.0529 0.5249 10126TIP3 H191887 4.273 11.292 2.351 -1.9228 1.2254 -1.7374 10126TIP3 H291888 4.170 11.400 2.380 -2.1996 0.0568 2.0526 10127TIP3 OH291889 3.840 6.717 8.618 0.2417 -0.3863 -0.4251 10127TIP3 H191890 3.900 6.654 8.658 0.3472 0.0871 0.1813 10127TIP3 H291891 3.895 6.794 8.600 0.2530 -0.6875 -1.7350 10128TIP3 OH291892 9.675 5.262 7.625 0.5367 0.6895 -0.1254 10128TIP3 H191893 9.761 5.219 7.623 -0.6897 -1.8583 -0.4675 10128TIP3 H291894 9.663 5.285 7.718 1.5806 1.1337 -0.0788 10129TIP3 OH291895 7.173 11.250 8.550 0.2698 0.2695 0.7692 10129TIP3 H191896 7.164 11.278 8.641 -0.7525 1.6959 0.2545 10129TIP3 H291897 7.228 11.317 8.509 0.6139 -0.2901 0.2896 10130TIP3 OH291898 5.027 5.422 2.898 -0.1837 -0.1957 0.0424 10130TIP3 H191899 5.080 5.453 2.824 -0.4581 -0.4085 -0.2430 10130TIP3 H291900 4.966 5.494 2.914 0.0176 -0.0591 0.2033 10131TIP3 OH291901 8.664 7.177 2.445 0.7457 -0.4042 -0.3537 10131TIP3 H191902 8.590 7.124 2.473 -0.6683 0.8535 -1.5578 10131TIP3 H291903 8.725 7.174 2.519 -0.8805 -0.7383 1.0300 10132TIP3 OH291904 10.407 1.520 10.583 -0.7169 -1.0936 -1.3856 10132TIP3 H191905 10.437 1.518 10.674 0.7136 -2.1028 -1.8459 10132TIP3 H291906 10.321 1.561 10.587 1.2704 3.5805 -0.1862 10133TIP3 OH291907 1.164 5.861 0.889 -0.5544 -0.0121 -0.0831 10133TIP3 H191908 1.212 5.915 0.826 1.3250 0.6011 1.7650 10133TIP3 H291909 1.214 5.780 0.893 -0.0825 0.3313 1.3009 10134TIP3 OH291910 7.411 6.275 1.578 -0.2703 -0.1804 0.4903 10134TIP3 H191911 7.355 6.199 1.595 -1.0352 0.1588 -0.3999 10134TIP3 H291912 7.352 6.350 1.580 0.4267 0.3662 1.0680 10135TIP3 OH291913 10.669 9.020 7.911 -0.4620 0.0080 0.6309 10135TIP3 H191914 10.733 9.026 7.841 -0.8496 3.7641 0.3583 10135TIP3 H291915 10.721 9.023 7.991 -0.1154 2.2790 0.4044 10136TIP3 OH291916 4.079 8.728 0.359 0.5848 0.1354 0.9487 10136TIP3 H191917 4.160 8.705 0.313 0.2158 0.3343 0.1925 10136TIP3 H291918 4.011 8.721 0.293 0.2886 2.1933 0.9698 10137TIP3 OH291919 2.623 3.135 0.487 0.4993 0.2283 -1.0834 10137TIP3 H191920 2.576 3.187 0.421 0.3766 0.8830 -0.4971 10137TIP3 H291921 2.573 3.148 0.567 0.9719 -0.1010 -0.7315 10138TIP3 OH291922 10.889 2.557 0.529 -0.0459 -0.4318 -0.3799 10138TIP3 H191923 10.811 2.610 0.545 0.2563 -0.5370 1.6824 10138TIP3 H291924 10.914 2.525 0.615 1.7106 -1.2208 -1.1439 10139TIP3 OH291925 4.831 5.805 9.780 -0.1300 0.2218 -0.4140 10139TIP3 H191926 4.904 5.867 9.791 -0.3378 0.2368 1.1281 10139TIP3 H291927 4.871 5.730 9.737 1.1433 -0.2693 1.4540 10140TIP3 OH291928 4.937 3.388 0.077 0.3730 0.4109 0.3386 10140TIP3 H191929 4.925 3.483 0.080 -0.2147 0.4104 -0.9347 10140TIP3 H291930 4.848 3.353 0.068 0.2475 -0.4983 3.7392 10141TIP3 OH291931 6.726 1.791 3.475 0.0876 -0.3157 0.7997 10141TIP3 H191932 6.635 1.766 3.457 0.3011 0.6053 -2.1782 10141TIP3 H291933 6.726 1.887 3.466 1.0112 -0.0658 2.8614 10142TIP3 OH291934 5.990 1.445 9.626 -0.5506 0.6032 -0.4166 10142TIP3 H191935 5.900 1.442 9.593 -1.0340 2.2733 0.6263 10142TIP3 H291936 6.005 1.358 9.663 -2.2923 0.7587 0.7529 10143TIP3 OH291937 8.219 9.220 2.275 0.0188 -0.7485 -0.1982 10143TIP3 H191938 8.137 9.265 2.255 0.0567 -0.6727 -0.1864 10143TIP3 H291939 8.199 9.127 2.267 0.1726 -0.7128 -1.1548 10144TIP3 OH291940 9.883 9.853 8.243 0.3385 0.0771 0.2607 10144TIP3 H191941 9.926 9.876 8.161 -1.0275 -1.7541 -1.0594 10144TIP3 H291942 9.945 9.795 8.287 0.1820 -0.7761 -0.5974 10145TIP3 OH291943 4.710 1.586 2.647 -0.2129 -0.4531 0.2500 10145TIP3 H191944 4.680 1.632 2.569 0.1901 -1.5896 -0.6218 10145TIP3 H291945 4.763 1.513 2.612 -0.1063 -1.0437 1.5814 10146TIP3 OH291946 0.993 7.200 2.759 -0.0757 0.5523 0.8150 10146TIP3 H191947 1.032 7.115 2.778 -1.8420 -0.1439 1.5805 10146TIP3 H291948 0.949 7.225 2.840 -1.7176 0.9732 -0.1564 10147TIP3 OH291949 7.091 2.403 9.556 0.0008 -0.1419 -0.4303 10147TIP3 H191950 7.052 2.377 9.472 0.2728 1.0799 -0.9577 10147TIP3 H291951 7.181 2.373 9.550 0.5677 1.6205 -1.4122 10148TIP3 OH291952 8.129 11.270 10.223 -0.2078 -0.7992 0.1924 10148TIP3 H191953 8.123 11.363 10.244 -0.0216 -1.1308 1.8482 10148TIP3 H291954 8.185 11.233 10.292 1.3625 -1.8173 -1.5149 10149TIP3 OH291955 8.407 0.017 2.330 -0.4078 -0.6024 0.4412 10149TIP3 H191956 8.439 0.067 2.255 0.0950 -1.4530 0.0750 10149TIP3 H291957 8.406 12.094 2.300 -0.4641 -0.9255 1.3780 10150TIP3 OH291958 3.851 8.723 9.539 0.1751 0.3652 -0.5618 10150TIP3 H191959 3.791 8.649 9.547 -1.1284 1.5292 1.2786 10150TIP3 H291960 3.844 8.751 9.448 1.4863 -2.3357 -1.5855 10151TIP3 OH291961 9.310 0.497 10.923 -0.3050 0.2282 0.2844 10151TIP3 H191962 9.279 0.545 11.000 -1.1873 -0.8655 0.6410 10151TIP3 H291963 9.291 0.555 10.849 -1.2424 0.4756 0.7124 10152TIP3 OH291964 2.436 10.638 2.650 0.2392 -0.2053 -0.5682 10152TIP3 H191965 2.465 10.548 2.665 0.6406 0.0313 0.1343 10152TIP3 H291966 2.346 10.640 2.681 0.2379 -0.3622 -0.5622 10153TIP3 OH291967 8.221 3.501 8.313 -0.3254 -0.4436 -0.4315 10153TIP3 H191968 8.132 3.474 8.291 -0.4010 -0.9200 0.4238 10153TIP3 H291969 8.271 3.419 8.315 -0.2532 -0.3918 0.8096 10154TIP3 OH291970 11.964 5.616 10.407 0.4032 0.2301 0.3327 10154TIP3 H191971 12.033 5.619 10.473 -0.9467 -1.7714 1.9628 10154TIP3 H291972 11.885 5.642 10.455 -0.2207 1.2449 -1.1745 10155TIP3 OH291973 0.757 11.678 9.609 0.0057 0.0329 -0.5151 10155TIP3 H191974 0.672 11.699 9.570 0.5075 1.6335 -0.7852 10155TIP3 H291975 0.821 11.712 9.547 0.8844 -1.4651 -0.4897 10156TIP3 OH291976 5.868 10.352 7.192 0.4100 0.0173 0.5233 10156TIP3 H191977 5.938 10.378 7.252 2.7298 0.0614 -2.0539 10156TIP3 H291978 5.887 10.261 7.171 -3.4582 -1.8720 3.7691 10157TIP3 OH291979 8.723 1.139 10.527 -0.0096 -0.4225 0.2826 10157TIP3 H191980 8.656 1.163 10.464 1.2082 0.3619 -0.7660 10157TIP3 H291981 8.702 1.049 10.551 -0.3762 -0.8297 -1.4386 10158TIP3 OH291982 3.331 2.849 8.128 0.3942 -0.0206 0.4184 10158TIP3 H191983 3.379 2.768 8.113 1.2147 0.1773 1.8020 10158TIP3 H291984 3.300 2.875 8.041 1.3361 -1.0559 -0.2541 10159TIP3 OH291985 5.104 3.075 9.451 0.5064 -0.3506 0.3544 10159TIP3 H191986 5.055 2.998 9.421 0.5819 -0.3554 0.2408 10159TIP3 H291987 5.189 3.041 9.478 0.1065 -0.4828 1.5045 10160TIP3 OH291988 4.464 7.701 0.136 0.1430 0.0075 -0.0024 10160TIP3 H191989 4.546 7.686 0.184 0.8213 3.2354 0.0509 10160TIP3 H291990 4.395 7.683 0.200 0.9156 0.4728 0.9914 10161TIP3 OH291991 1.396 0.664 7.829 -0.2647 -0.2429 -0.0682 10161TIP3 H191992 1.430 0.740 7.875 -1.4253 0.5537 -0.4632 10161TIP3 H291993 1.427 0.674 7.739 -0.2545 -0.3324 -0.0749 10162TIP3 OH291994 6.113 8.473 8.780 0.1925 -0.2238 -0.2433 10162TIP3 H191995 6.042 8.415 8.752 -0.4134 0.7560 -0.7880 10162TIP3 H291996 6.141 8.518 8.700 -1.4284 2.4717 0.5752 10163TIP3 OH291997 7.609 5.773 8.943 -0.1516 0.3505 -0.8535 10163TIP3 H191998 7.701 5.757 8.922 -0.0301 0.7653 -0.6509 10163TIP3 H291999 7.588 5.709 9.011 -0.1096 0.0358 -1.1335 10164TIP3 OH292000 3.696 4.059 1.821 0.1757 0.1366 0.0207 10164TIP3 H192001 3.726 3.985 1.873 -0.4334 0.8027 1.3905 10164TIP3 H292002 3.616 4.028 1.779 1.3510 -0.8280 -1.6291 10165TIP3 OH292003 12.013 9.087 7.877 -0.0121 0.5499 -0.2467 10165TIP3 H192004 12.048 9.000 7.857 -0.2045 -0.0503 1.8251 10165TIP3 H292005 11.994 9.125 7.791 -0.7316 -1.7806 -1.2029 10166TIP3 OH292006 8.517 8.167 11.008 0.2324 -0.3443 0.3114 10166TIP3 H192007 8.436 8.216 10.992 -0.2961 -1.8327 -1.8652 10166TIP3 H292008 8.566 8.174 10.927 2.8875 1.4067 1.9021 10167TIP3 OH292009 11.978 7.492 10.597 -0.5411 -0.0571 0.0206 10167TIP3 H192010 11.949 7.564 10.541 -1.1987 1.2262 1.9221 10167TIP3 H292011 11.936 7.508 10.681 2.0796 -0.6793 1.5658 10168TIP3 OH292012 9.585 5.326 8.391 -0.2660 0.0801 0.3241 10168TIP3 H192013 9.660 5.269 8.409 0.2127 0.5057 -0.2850 10168TIP3 H292014 9.623 5.407 8.356 -1.0438 -0.1044 -1.0526 10169TIP3 OH292015 9.416 4.573 0.560 0.4400 0.5675 0.2053 10169TIP3 H192016 9.432 4.666 0.547 1.1842 0.5051 0.5953 10169TIP3 H292017 9.406 4.537 0.472 0.6332 0.9360 0.0314 10170TIP3 OH292018 8.612 6.769 8.993 -0.0588 -0.3056 0.1550 10170TIP3 H192019 8.516 6.766 8.992 -0.0587 -0.7814 -1.1742 10170TIP3 H292020 8.637 6.698 9.052 -0.5364 -0.5670 0.0553 10171TIP3 OH292021 1.923 10.234 9.316 -0.9276 0.7434 0.2245 10171TIP3 H192022 1.912 10.322 9.353 2.7396 2.4958 -2.2136 10171TIP3 H292023 1.966 10.184 9.385 -0.5694 1.7189 0.7197 10172TIP3 OH292024 2.868 1.438 1.186 -0.2127 0.2248 -0.4747 10172TIP3 H192025 2.901 1.513 1.234 1.3415 -0.8056 0.1495 10172TIP3 H292026 2.774 1.439 1.201 -0.1568 1.7557 -0.0883 10173TIP3 OH292027 2.916 4.624 8.599 -0.1475 -0.1004 -0.0096 10173TIP3 H192028 2.974 4.665 8.663 0.0049 2.8549 -1.8407 10173TIP3 H292029 2.829 4.660 8.620 -0.0698 1.0179 -1.4655 10174TIP3 OH292030 5.130 6.740 2.845 -0.0296 -0.0050 -0.4564 10174TIP3 H192031 5.071 6.664 2.842 -3.6278 2.2860 2.6372 10174TIP3 H292032 5.203 6.712 2.900 -0.3196 -1.7273 -0.8829 10175TIP3 OH292033 3.410 2.870 9.459 -0.5859 0.0249 -0.2367 10175TIP3 H192034 3.382 2.801 9.398 0.5589 -0.5508 -0.1204 10175TIP3 H292035 3.402 2.831 9.545 -0.8679 0.3720 -0.1047 10176TIP3 OH292036 9.725 1.637 8.215 0.0827 -0.1435 0.1739 10176TIP3 H192037 9.771 1.711 8.254 -2.2285 0.6096 1.6827 10176TIP3 H292038 9.789 1.597 8.156 1.8133 2.2621 0.2835 10177TIP3 OH292039 11.818 4.194 10.966 -0.4626 0.3902 0.6728 10177TIP3 H192040 11.875 4.238 10.903 1.6739 -0.9551 1.5606 10177TIP3 H292041 11.736 4.180 10.918 1.4779 -1.7819 -2.3787 10178TIP3 OH292042 3.853 8.241 2.182 -0.4084 0.1870 -0.4591 10178TIP3 H192043 3.851 8.147 2.199 -1.3796 0.5286 1.5873 10178TIP3 H292044 3.868 8.248 2.088 -0.2687 -2.0063 -0.6454 10179TIP3 OH292045 3.371 0.734 3.599 -0.5047 -0.5853 -0.1140 10179TIP3 H192046 3.407 0.709 3.515 -0.3253 0.3809 -0.3433 10179TIP3 H292047 3.413 0.676 3.662 1.4066 0.4023 -0.3828 10180TIP3 OH292048 9.789 5.501 2.017 -0.3098 -0.5741 0.2598 10180TIP3 H192049 9.848 5.458 2.079 0.2577 0.5395 0.5125 10180TIP3 H292050 9.749 5.571 2.068 1.2113 1.2589 -0.9757 10181TIP3 OH292051 8.675 7.007 10.218 -0.2463 -0.1150 -0.1145 10181TIP3 H192052 8.685 7.040 10.129 -0.5668 -0.7105 -0.3833 10181TIP3 H292053 8.763 6.982 10.245 -0.0478 0.6599 -0.0179 10182TIP3 OH292054 8.192 0.963 0.585 -0.3562 -0.0934 -0.4006 10182TIP3 H192055 8.206 0.971 0.680 -1.1744 0.6837 -0.3413 10182TIP3 H292056 8.255 1.024 0.546 -0.8093 0.4381 -0.3054 10183TIP3 OH292057 5.277 5.371 9.506 -0.1179 -0.1599 -0.5327 10183TIP3 H192058 5.298 5.411 9.590 2.0531 -1.9161 -0.1241 10183TIP3 H292059 5.200 5.316 9.523 -0.4563 0.4637 -0.0339 10184TIP3 OH292060 1.118 0.674 1.369 -0.3225 0.4370 -0.0095 10184TIP3 H192061 1.150 0.632 1.448 -1.6390 0.2424 0.4385 10184TIP3 H292062 1.083 0.758 1.398 -0.0734 0.7203 -0.5099 10185TIP3 OH292063 1.878 7.202 2.352 0.1029 0.3729 -0.3856 10185TIP3 H192064 1.840 7.282 2.389 0.0924 0.9232 -1.5258 10185TIP3 H292065 1.815 7.133 2.371 -0.1760 0.7535 0.0854 10186TIP3 OH292066 8.357 3.911 1.185 -0.6252 -0.2932 -0.2811 10186TIP3 H192067 8.336 3.872 1.100 0.1640 1.4035 -1.3071 10186TIP3 H292068 8.366 3.837 1.244 -2.0974 -1.4766 -1.4603 10187TIP3 OH292069 2.409 9.298 10.828 -0.2255 0.2906 0.6266 10187TIP3 H192070 2.432 9.365 10.763 -0.8787 -0.3503 -0.2906 10187TIP3 H292071 2.332 9.333 10.872 -0.2899 0.3435 0.4722 10188TIP3 OH292072 10.306 4.946 10.714 0.0543 -0.2563 0.3425 10188TIP3 H192073 10.288 4.992 10.633 -1.2993 -0.1433 0.6779 10188TIP3 H292074 10.401 4.951 10.725 0.1672 0.3846 -0.8301 10189TIP3 OH292075 8.773 0.990 7.792 -0.1351 -0.1219 0.3329 10189TIP3 H192076 8.854 0.947 7.819 0.0917 0.5891 0.7973 10189TIP3 H292077 8.759 1.058 7.857 -1.1318 -0.2630 0.2737 10190TIP3 OH292078 4.103 9.994 10.271 0.2380 -0.0534 -0.2500 10190TIP3 H192079 4.123 10.064 10.334 -0.5643 -0.2987 0.2996 10190TIP3 H292080 4.061 9.926 10.324 0.3840 -0.6556 -0.9008 10191TIP3 OH292081 4.558 10.580 9.137 0.3822 -0.0820 -0.3608 10191TIP3 H192082 4.474 10.594 9.093 1.3265 -2.1755 -3.1278 10191TIP3 H292083 4.588 10.668 9.159 -1.6747 0.8499 -0.9933 10192TIP3 OH292084 6.711 1.726 4.316 -0.5058 0.2408 0.7106 10192TIP3 H192085 6.762 1.652 4.349 1.4606 1.0568 -0.2952 10192TIP3 H292086 6.773 1.798 4.313 -2.2072 1.7959 1.0735 10193TIP3 OH292087 9.880 2.685 1.134 0.5368 0.0528 0.9126 10193TIP3 H192088 9.918 2.602 1.164 0.2984 0.3084 1.9894 10193TIP3 H292089 9.877 2.677 1.039 1.4868 -0.7453 0.9291 10194TIP3 OH292090 1.758 1.986 0.844 0.2527 -0.1144 -0.1366 10194TIP3 H192091 1.686 2.011 0.787 0.6334 1.2134 -0.0686 10194TIP3 H292092 1.825 1.951 0.784 1.2984 2.7403 -0.7768 10195TIP3 OH292093 4.489 7.918 0.503 0.8514 0.0138 -0.4202 10195TIP3 H192094 4.536 7.880 0.429 1.4495 -1.7130 0.7628 10195TIP3 H292095 4.511 7.861 0.577 -3.6151 -1.4186 0.1245 10196TIP3 OH292096 5.959 6.359 9.327 0.2143 -0.2118 0.6307 10196TIP3 H192097 5.942 6.364 9.421 0.1634 0.4268 0.5941 10196TIP3 H292098 5.873 6.370 9.287 0.6192 3.2386 0.4357 10197TIP3 OH292099 8.511 1.248 3.742 0.5157 0.1686 0.6881 10197TIP3 H192100 8.496 1.187 3.814 -1.2507 -1.1470 -0.7042 10197TIP3 H292101 8.452 1.321 3.760 -0.1335 -0.2879 0.4647 10198TIP3 OH292102 5.913 11.732 2.934 -0.0936 -0.5393 0.2841 10198TIP3 H192103 5.848 11.703 2.998 0.1483 -1.6915 0.0208 10198TIP3 H292104 5.896 11.826 2.924 -1.0945 -0.6371 0.9248 10199TIP3 OH292105 7.255 2.079 9.865 -0.4870 0.0312 0.3210 10199TIP3 H192106 7.284 2.003 9.815 -1.1888 -0.1698 0.2015 10199TIP3 H292107 7.291 2.155 9.818 -0.5316 -0.1882 -0.0735 10200TIP3 OH292108 6.497 2.671 2.536 -0.2552 -0.3337 0.4415 10200TIP3 H192109 6.455 2.619 2.604 -0.4152 1.2292 1.6117 10200TIP3 H292110 6.426 2.697 2.478 -0.1168 -1.6896 -0.3566 10201TIP3 OH292111 11.526 8.488 7.817 -0.3072 0.4840 -0.0468 10201TIP3 H192112 11.478 8.448 7.890 0.2391 1.1802 0.7188 10201TIP3 H292113 11.462 8.547 7.777 -0.4056 0.6283 0.3152 10202TIP3 OH292114 7.102 6.678 4.088 0.0411 0.7331 0.4294 10202TIP3 H192115 7.161 6.617 4.133 0.8680 1.0148 -0.2316 10202TIP3 H292116 7.050 6.623 4.030 1.6073 0.7313 -1.0491 10203TIP3 OH292117 9.264 10.158 0.592 0.1282 0.3855 -0.1686 10203TIP3 H192118 9.314 10.161 0.673 0.4373 -1.8421 -0.2113 10203TIP3 H292119 9.186 10.106 0.614 -0.3759 0.7835 -0.9895 10204TIP3 OH292120 6.332 6.294 9.435 -0.8015 0.2380 -0.1705 10204TIP3 H192121 6.308 6.248 9.515 0.2902 0.0523 0.0659 10204TIP3 H292122 6.329 6.387 9.459 -1.8405 0.2590 -0.3202 10205TIP3 OH292123 9.931 11.203 7.149 -0.7259 -0.0009 0.5100 10205TIP3 H192124 9.856 11.251 7.114 -0.4385 -1.2726 -2.1126 10205TIP3 H292125 9.986 11.185 7.073 1.2176 -0.9269 2.0321 10206TIP3 OH292126 2.148 3.640 8.719 0.1512 -0.0769 0.5049 10206TIP3 H192127 2.088 3.690 8.664 0.1159 -1.9205 -1.2439 10206TIP3 H292128 2.093 3.579 8.767 0.4148 -0.0833 0.8091 10207TIP3 OH292129 5.536 6.444 8.166 0.0033 0.1721 0.6233 10207TIP3 H192130 5.576 6.468 8.249 -0.5543 1.8342 0.4456 10207TIP3 H292131 5.442 6.451 8.181 -0.1040 0.4106 -0.1257 10208TIP3 OH292132 1.960 1.950 2.433 -0.3192 -0.1187 0.9315 10208TIP3 H192133 1.941 1.972 2.342 0.5481 -0.3191 0.6868 10208TIP3 H292134 1.965 2.034 2.477 1.3843 0.1518 0.3302 10209TIP3 OH292135 8.036 4.341 0.931 0.3608 0.2657 0.0738 10209TIP3 H192136 8.040 4.437 0.922 -1.0830 0.2537 -1.1971 10209TIP3 H292137 8.019 4.310 0.842 3.2685 -1.4034 -0.0106 10210TIP3 OH292138 7.289 6.710 9.768 -0.2707 -0.6025 0.2307 10210TIP3 H192139 7.231 6.691 9.693 -0.7830 -0.5028 0.5946 10210TIP3 H292140 7.367 6.749 9.729 -1.7547 2.3411 -0.0522 10211TIP3 OH292141 5.180 3.202 7.988 0.1791 -0.4400 0.2324 10211TIP3 H192142 5.131 3.258 7.929 1.9203 0.0744 -0.8139 10211TIP3 H292143 5.178 3.116 7.947 0.9842 -0.1872 -0.3730 10212TIP3 OH292144 2.854 2.824 9.763 0.0669 -0.0447 -0.2611 10212TIP3 H192145 2.829 2.903 9.716 -0.3775 0.0117 0.0560 10212TIP3 H292146 2.947 2.835 9.781 -0.2413 0.9763 0.8353 10213TIP3 OH292147 10.625 5.277 9.536 0.1845 0.3802 -0.2878 10213TIP3 H192148 10.638 5.295 9.630 0.6105 -3.0143 0.4287 10213TIP3 H292149 10.595 5.361 9.500 -1.0431 1.5704 3.0549 10214TIP3 OH292150 1.177 11.375 0.353 0.0838 -0.0251 -0.1121 10214TIP3 H192151 1.180 11.347 0.262 0.3136 -1.1137 0.2118 10214TIP3 H292152 1.099 11.334 0.389 -0.9523 1.7617 -0.2178 10215TIP3 OH292153 6.049 9.897 10.924 -0.2747 -0.7523 -0.4085 10215TIP3 H192154 6.074 9.965 10.987 1.2280 -1.8063 0.1908 10215TIP3 H292155 5.998 9.835 10.975 1.6572 -2.0485 0.0716 10216TIP3 OH292156 3.092 12.003 10.158 -0.4876 -0.0653 0.1749 10216TIP3 H192157 3.161 11.978 10.095 -0.7083 2.0199 -0.9852 10216TIP3 H292158 3.011 11.994 10.108 -0.6936 1.3022 0.2410 10217TIP3 OH292159 3.260 9.716 1.122 0.3301 -0.0356 -0.2707 10217TIP3 H192160 3.238 9.661 1.197 -0.4012 1.2538 0.5024 10217TIP3 H292161 3.192 9.697 1.057 1.3650 -1.6770 -0.9268 10218TIP3 OH292162 4.907 4.991 2.388 0.1001 -0.0054 0.0146 10218TIP3 H192163 4.915 4.907 2.434 -2.0292 0.6216 1.7277 10218TIP3 H292164 4.879 5.053 2.456 0.9986 1.9861 -1.3236 10219TIP3 OH292165 6.041 10.344 8.353 -0.3297 -0.1959 -0.0700 10219TIP3 H192166 6.099 10.279 8.316 -0.5512 0.8227 -2.3718 10219TIP3 H292167 6.099 10.414 8.384 -0.2478 0.0072 -0.6833 10220TIP3 OH292168 2.879 5.568 2.009 -0.4944 0.2517 0.6483 10220TIP3 H192169 2.841 5.514 1.940 -0.6351 1.0085 0.1170 10220TIP3 H292170 2.917 5.505 2.070 0.5513 -0.4379 -0.6337 10221TIP3 OH292171 5.777 5.582 2.866 0.1800 0.3963 0.3520 10221TIP3 H192172 5.811 5.494 2.851 0.8097 0.2788 2.2105 10221TIP3 H292173 5.729 5.604 2.786 1.0146 -1.1544 -0.6048 10222TIP3 OH292174 4.762 7.923 3.233 -0.3006 -0.5233 0.1168 10222TIP3 H192175 4.710 7.983 3.286 -0.7903 0.1968 -1.1215 10222TIP3 H292176 4.699 7.857 3.204 0.2090 -1.5886 1.3643 10223TIP3 OH292177 11.838 6.435 8.281 0.2206 0.8821 0.1577 10223TIP3 H192178 11.879 6.399 8.202 -0.1400 -1.4830 0.9641 10223TIP3 H292179 11.905 6.490 8.320 2.9270 -2.9647 1.5395 10224TIP3 OH292180 4.575 7.676 1.207 0.3603 0.1360 0.2572 10224TIP3 H192181 4.610 7.594 1.172 0.0812 0.7105 -1.4656 10224TIP3 H292182 4.650 7.719 1.249 0.7324 -0.5410 0.2936 10225TIP3 OH292183 1.242 0.172 1.768 -0.2403 0.1072 0.1829 10225TIP3 H192184 1.309 0.236 1.746 -1.3065 1.3170 0.3482 10225TIP3 H292185 1.213 0.197 1.855 -0.6657 -0.6131 0.2543 10226TIP3 OH292186 3.230 8.230 9.768 0.0883 -0.1592 -0.3742 10226TIP3 H192187 3.177 8.309 9.755 -0.7534 -0.6945 -0.2816 10226TIP3 H292188 3.205 8.199 9.855 2.5352 1.0344 0.8580 10227TIP3 OH292189 4.170 9.138 10.679 -0.4873 0.1573 0.3150 10227TIP3 H192190 4.138 9.189 10.604 0.4500 -1.7035 -1.4450 10227TIP3 H292191 4.208 9.204 10.737 -1.9490 1.7534 -0.4394 10228TIP3 OH292192 10.844 6.849 2.066 0.7170 -0.0775 -0.5440 10228TIP3 H192193 10.837 6.835 1.971 2.3099 1.5252 -0.9507 10228TIP3 H292194 10.817 6.940 2.079 -0.1309 -0.4715 0.6682 10229TIP3 OH292195 5.113 8.956 1.019 0.2324 -0.0700 -0.4377 10229TIP3 H192196 5.126 8.912 1.104 1.6253 0.7575 -0.1918 10229TIP3 H292197 5.176 9.028 1.020 0.5023 -0.2346 -2.3127 10230TIP3 OH292198 5.125 3.015 0.583 0.0407 0.5837 0.2063 10230TIP3 H192199 5.204 2.976 0.545 -0.0277 -1.3355 1.8502 10230TIP3 H292200 5.157 3.068 0.655 -0.1165 0.5335 0.3128 10231TIP3 OH292201 6.326 5.991 9.215 0.8213 0.2279 -1.0073 10231TIP3 H192202 6.266 6.064 9.227 0.4864 -0.3038 0.9799 10231TIP3 H292203 6.381 5.991 9.294 1.2369 -1.2433 -1.2550 10232TIP3 OH292204 5.616 1.431 4.252 -0.0293 0.1591 0.2750 10232TIP3 H192205 5.601 1.508 4.307 2.4821 -0.8135 2.5802 10232TIP3 H292206 5.691 1.455 4.198 -2.0186 0.8323 -2.3519 10233TIP3 OH292207 3.781 4.637 9.878 -0.0739 1.0573 -0.0366 10233TIP3 H192208 3.786 4.590 9.795 -0.4010 0.0541 0.5015 10233TIP3 H292209 3.765 4.728 9.852 -0.6961 0.6775 -1.0579 10234TIP3 OH292210 6.832 0.429 3.596 0.3144 -0.4192 -0.2562 10234TIP3 H192211 6.853 0.522 3.589 0.9933 -0.4588 0.9836 10234TIP3 H292212 6.776 0.423 3.673 -0.7038 -0.8980 -1.0127 10235TIP3 OH292213 4.443 2.875 0.523 -0.3058 -0.0027 0.1630 10235TIP3 H192214 4.481 2.788 0.511 1.2524 0.6846 -0.1039 10235TIP3 H292215 4.418 2.903 0.435 0.8888 0.5394 -0.0235 10236TIP3 OH292216 1.687 10.798 9.060 -0.2825 -0.0990 0.0084 10236TIP3 H192217 1.592 10.811 9.061 -0.1999 0.5363 0.5633 10236TIP3 H292218 1.700 10.713 9.101 -0.4963 0.8381 2.1846 10237TIP3 OH292219 7.277 4.482 8.392 0.5922 -0.2093 0.8686 10237TIP3 H192220 7.332 4.485 8.470 -0.7403 0.1216 1.8441 10237TIP3 H292221 7.195 4.441 8.422 -0.9791 2.3235 0.3784 10238TIP3 OH292222 8.509 9.995 7.738 -0.4304 0.1688 0.2117 10238TIP3 H192223 8.507 10.007 7.833 -1.0178 2.8773 -0.0618 10238TIP3 H292224 8.532 9.903 7.726 -0.6951 -0.3422 2.9645 10239TIP3 OH292225 7.547 8.551 2.475 -0.1181 -0.0274 0.5471 10239TIP3 H192226 7.610 8.619 2.452 0.8414 -0.8936 0.4880 10239TIP3 H292227 7.465 8.580 2.437 0.7394 0.0581 -1.3658 10240TIP3 OH292228 11.717 0.777 1.723 -0.2303 0.0395 0.2791 10240TIP3 H192229 11.720 0.725 1.803 -1.1863 -2.9801 -1.5021 10240TIP3 H292230 11.624 0.782 1.701 0.0388 0.6552 -0.7794 10241TIP3 OH292231 10.370 8.191 2.129 0.4542 -0.4348 0.2539 10241TIP3 H192232 10.393 8.279 2.158 0.0169 0.1648 -1.1485 10241TIP3 H292233 10.326 8.152 2.204 1.3840 0.2383 1.1797 10242TIP3 OH292234 4.140 11.314 1.961 0.0750 0.7463 -0.1704 10242TIP3 H192235 4.057 11.270 1.945 -0.7108 0.5029 3.5094 10242TIP3 H292236 4.205 11.245 1.956 -0.0017 0.7570 -2.1077 10243TIP3 OH292237 11.968 0.209 7.677 0.2458 0.8112 -0.3238 10243TIP3 H192238 11.999 0.188 7.589 1.2404 1.3876 -0.1226 10243TIP3 H292239 11.887 0.259 7.664 -2.6185 -3.4367 -0.8434 10244TIP3 OH292240 9.418 1.244 7.456 -0.0443 -0.4927 -0.0438 10244TIP3 H192241 9.465 1.162 7.442 0.4531 0.0098 -1.4329 10244TIP3 H292242 9.404 1.280 7.368 0.9472 1.5676 0.5597 10245TIP3 OH292243 5.063 11.668 9.116 -0.1573 -0.2410 -0.4153 10245TIP3 H192244 5.095 11.582 9.089 0.4825 0.3111 -1.4496 10245TIP3 H292245 5.116 11.690 9.193 -0.7439 -1.0165 0.2349 10246TIP3 OH292246 3.499 5.847 1.928 0.1589 0.7332 -0.4670 10246TIP3 H192247 3.432 5.825 1.993 0.7293 0.1057 -0.0758 10246TIP3 H292248 3.520 5.763 1.888 -0.0393 1.0863 -1.3284 10247TIP3 OH292249 10.179 2.865 10.718 0.3026 -1.0135 -0.3628 10247TIP3 H192250 10.132 2.870 10.634 1.6855 -0.5150 -1.1400 10247TIP3 H292251 10.174 2.773 10.743 -3.6515 -0.5897 1.1586 10248TIP3 OH292252 8.239 9.777 8.610 0.2861 0.0143 0.9338 10248TIP3 H192253 8.280 9.723 8.542 -2.4663 0.1872 -1.0251 10248TIP3 H292254 8.302 9.846 8.628 1.6048 -0.7509 -0.5432 10249TIP3 OH292255 0.158 2.279 8.352 0.1406 0.0137 -0.6827 10249TIP3 H192256 0.190 2.195 8.321 -1.0120 -0.5079 -0.5261 10249TIP3 H292257 0.090 2.257 8.416 0.6648 1.0623 0.2831 10250TIP3 OH292258 7.565 4.533 9.008 -0.3683 -1.1951 0.2172 10250TIP3 H192259 7.474 4.555 8.988 0.0820 -0.3838 -1.0302 10250TIP3 H292260 7.608 4.618 9.021 0.6117 -1.4590 -1.0808 10251TIP3 OH292261 6.060 0.425 2.368 0.4174 -0.2729 0.3647 10251TIP3 H192262 6.085 0.466 2.451 -1.6913 -0.5555 1.2208 10251TIP3 H292263 5.993 0.483 2.332 0.5407 -0.7127 -0.5962 10252TIP3 OH292264 2.646 2.640 8.338 0.5192 -0.3605 0.4272 10252TIP3 H192265 2.561 2.645 8.383 0.4176 0.8309 0.1328 10252TIP3 H292266 2.704 2.694 8.391 1.1978 -1.4307 0.8068 10253TIP3 OH292267 6.156 7.629 8.910 -0.1206 -0.3163 0.4697 10253TIP3 H192268 6.221 7.629 8.980 -0.2658 1.4273 0.6633 10253TIP3 H292269 6.177 7.552 8.857 1.4931 -0.3372 1.0873 10254TIP3 OH292270 9.031 10.160 8.889 -0.4207 0.2406 -0.4917 10254TIP3 H192271 9.005 10.252 8.893 0.8194 0.6223 -0.6463 10254TIP3 H292272 9.126 10.163 8.877 -0.3291 -1.0688 -0.2275 10255TIP3 OH292273 6.821 7.625 8.372 0.8593 -0.5080 0.6049 10255TIP3 H192274 6.725 7.621 8.372 0.8835 -1.8530 1.4161 10255TIP3 H292275 6.847 7.561 8.306 1.2061 -0.7619 0.9890 10256TIP3 OH292276 3.038 1.221 10.421 -0.6581 0.3062 0.0253 10256TIP3 H192277 2.973 1.179 10.478 -0.6524 -1.4031 -1.1554 10256TIP3 H292278 2.993 1.231 10.337 0.4839 -0.6138 -0.7198 10257TIP3 OH292279 6.093 7.949 11.062 -0.3250 0.2196 -0.0493 10257TIP3 H192280 6.105 7.928 10.969 -2.0183 0.4667 -0.3642 10257TIP3 H292281 6.140 7.879 0.041 1.9322 1.0011 -1.0483 10258TIP3 OH292282 1.545 5.594 0.898 0.2568 0.0331 -0.3081 10258TIP3 H192283 1.571 5.538 0.826 0.6831 0.5015 -0.5232 10258TIP3 H292284 1.451 5.579 0.907 0.1148 0.3014 -1.2548 10259TIP3 OH292285 0.874 7.439 3.127 -0.0116 0.1029 -0.3108 10259TIP3 H192286 0.835 7.510 3.076 -1.0367 -0.5594 -0.4874 10259TIP3 H292287 0.923 7.483 3.196 -1.7046 0.9936 0.3854 10260TIP3 OH292288 6.519 9.101 1.653 -0.1780 -0.2505 0.2371 10260TIP3 H192289 6.582 9.167 1.682 -0.1151 0.0884 -0.6262 10260TIP3 H292290 6.464 9.085 1.729 -0.3564 0.9935 0.3915 10261TIP3 OH292291 4.407 4.631 10.663 -0.2291 0.6881 0.4868 10261TIP3 H192292 4.498 4.640 10.693 0.3992 -2.6990 0.0197 10261TIP3 H292293 4.414 4.623 10.568 -0.5560 -2.4228 0.6126 10262TIP3 OH292294 9.299 0.839 7.428 -0.2030 -0.8125 0.3235 10262TIP3 H192295 9.315 0.745 7.430 -2.7738 -1.4295 -2.1254 10262TIP3 H292296 9.323 0.865 7.339 -3.4660 -0.1066 -0.4848 10263TIP3 OH292297 8.939 1.347 2.054 0.1178 -0.2919 0.6557 10263TIP3 H192298 9.023 1.308 2.076 -0.3097 -1.6072 0.0831 10263TIP3 H292299 8.874 1.290 2.098 -0.5696 -0.8880 -1.0603 10264TIP3 OH292300 8.084 11.108 8.322 0.2820 -0.1961 -0.2223 10264TIP3 H192301 8.041 11.186 8.357 0.4655 0.5519 -1.5927 10264TIP3 H292302 8.013 11.047 8.305 0.0932 -0.1788 0.4844 10265TIP3 OH292303 0.944 8.252 8.381 -0.3776 -0.7372 -0.5116 10265TIP3 H192304 1.010 8.191 8.412 -0.4784 -1.1111 -1.0254 10265TIP3 H292305 0.992 8.311 8.323 -0.6356 -1.4990 -1.5210 10266TIP3 OH292306 10.249 0.176 0.058 0.4414 -0.1062 -0.6174 10266TIP3 H192307 10.199 0.250 0.023 -1.8809 -0.6823 1.2727 10266TIP3 H292308 10.337 0.210 0.070 -0.4350 2.1976 -0.3161 10267TIP3 OH292309 1.156 1.394 8.996 -0.1900 -0.4585 -0.3666 10267TIP3 H192310 1.165 1.489 8.995 2.2923 -0.6309 -0.5701 10267TIP3 H292311 1.098 1.376 9.070 0.8459 1.1387 0.8920 10268TIP3 OH292312 4.827 0.535 10.552 0.4660 -0.4418 -0.2487 10268TIP3 H192313 4.863 0.447 10.566 1.8828 0.2266 0.5039 10268TIP3 H292314 4.767 0.524 10.478 -0.9762 -2.4550 1.0958 10269TIP3 OH292315 10.663 8.252 0.040 0.2801 0.2373 0.2049 10269TIP3 H192316 10.660 8.271 11.014 1.1296 2.8034 0.6023 10269TIP3 H292317 10.583 8.292 0.075 -0.4922 -1.4975 0.4967 10270TIP3 OH292318 1.272 3.831 0.898 -0.2055 0.5685 0.2208 10270TIP3 H192319 1.206 3.811 0.965 -0.0120 1.2543 0.6298 10270TIP3 H292320 1.256 3.768 0.828 -0.3867 -0.1956 0.9358 10271TIP3 OH292321 2.615 1.707 8.435 -0.2693 0.6093 -0.5902 10271TIP3 H192322 2.639 1.712 8.528 -0.6309 -1.0671 -0.3630 10271TIP3 H292323 2.688 1.662 8.394 1.4029 4.0865 -1.8173 10272TIP3 OH292324 5.159 6.355 8.374 0.0176 -0.3098 -0.2749 10272TIP3 H192325 5.152 6.443 8.411 1.0350 -0.2230 -0.2634 10272TIP3 H292326 5.130 6.365 8.284 -1.1820 -0.2488 0.1057 10273TIP3 OH292327 5.124 11.530 7.294 0.3617 -0.0447 -0.4976 10273TIP3 H192328 5.077 11.447 7.304 0.4753 -0.0083 0.4669 10273TIP3 H292329 5.057 11.592 7.264 0.0019 -0.2124 -0.0477 10274TIP3 OH292330 0.104 3.724 7.602 -0.0461 -0.4797 -0.2078 10274TIP3 H192331 0.013 3.750 7.595 0.2106 0.8308 0.9934 10274TIP3 H292332 0.118 3.707 7.695 1.1016 0.0046 -0.2694 10275TIP3 OH292333 9.662 10.164 0.707 -0.2602 0.0705 0.5348 10275TIP3 H192334 9.642 10.163 0.801 2.2095 0.8995 1.1417 10275TIP3 H292335 9.725 10.092 0.695 2.0092 1.9618 0.2483 10276TIP3 OH292336 8.478 3.469 2.580 0.0998 -0.2828 -0.1021 10276TIP3 H192337 8.531 3.531 2.530 0.2923 1.6316 2.2974 10276TIP3 H292338 8.530 3.389 2.581 0.4914 -0.1190 -2.1323 10277TIP3 OH292339 5.729 7.814 10.161 0.3895 0.3297 -0.0651 10277TIP3 H192340 5.663 7.854 10.217 0.2347 1.2274 -0.8734 10277TIP3 H292341 5.796 7.881 10.150 1.4062 -0.5299 0.6511 10278TIP3 OH292342 0.796 9.267 0.410 0.6423 -0.7016 0.5439 10278TIP3 H192343 0.784 9.356 0.444 1.9589 -0.4079 0.3030 10278TIP3 H292344 0.718 9.251 0.356 0.6941 0.5671 0.0566 10279TIP3 OH292345 5.243 4.457 8.402 0.2904 -0.3072 0.2560 10279TIP3 H192346 5.176 4.426 8.341 -0.5834 1.2793 0.3337 10279TIP3 H292347 5.258 4.548 8.376 2.5251 -0.6370 0.1829 10280TIP3 OH292348 2.539 11.540 8.026 -0.1610 -0.3402 0.0959 10280TIP3 H192349 2.546 11.623 8.072 -0.3688 -2.1123 3.6963 10280TIP3 H292350 2.466 11.552 7.966 -0.4242 1.9438 0.7756 10281TIP3 OH292351 5.088 10.963 2.698 0.2909 0.2551 0.5054 10281TIP3 H192352 5.003 10.937 2.734 0.4027 1.9886 2.1762 10281TIP3 H292353 5.077 10.955 2.603 -1.2399 -0.9503 0.7375 10282TIP3 OH292354 3.602 11.149 8.003 -0.0309 0.0820 -0.2135 10282TIP3 H192355 3.605 11.120 7.911 -1.3294 -1.1691 0.0997 10282TIP3 H292356 3.680 11.111 8.043 0.7984 1.0263 -0.8859 10283TIP3 OH292357 3.709 1.619 2.470 0.2631 -0.0464 -0.4201 10283TIP3 H192358 3.624 1.646 2.505 0.8497 0.1138 0.9436 10283TIP3 H292359 3.739 1.695 2.420 0.2158 0.4332 0.2606 10284TIP3 OH292360 10.874 8.205 7.501 -0.0914 -0.0135 -0.0500 10284TIP3 H192361 10.966 8.223 7.483 -0.5665 0.5006 -2.1886 10284TIP3 H292362 10.874 8.118 7.540 1.5185 1.1509 2.8644 10285TIP3 OH292363 11.921 3.267 2.254 0.0372 -0.4046 -0.0500 10285TIP3 H192364 11.943 3.235 2.341 0.5825 -0.0543 -0.0549 10285TIP3 H292365 11.826 3.282 2.257 -0.2437 -2.0371 -0.0611 10286TIP3 OH292366 11.880 0.375 0.671 -0.1046 -0.1428 0.0758 10286TIP3 H192367 11.831 0.293 0.667 -0.4380 0.1149 -1.5831 10286TIP3 H292368 11.959 0.358 0.620 1.7468 -0.6207 2.8716 10287TIP3 OH292369 5.461 9.273 10.843 -0.6024 0.4027 0.3254 10287TIP3 H192370 5.553 9.294 10.827 -1.4542 4.3820 -0.3076 10287TIP3 H292371 5.425 9.256 10.756 -0.5406 -1.1144 0.5697 10288TIP3 OH292372 8.840 3.270 1.086 -0.2026 -0.2028 -0.4679 10288TIP3 H192373 8.748 3.290 1.067 -0.0825 0.4247 -0.4217 10288TIP3 H292374 8.854 3.307 1.174 -0.1197 -0.9942 -0.1466 10289TIP3 OH292375 3.311 11.923 3.261 -0.7151 0.1914 0.5715 10289TIP3 H192376 3.313 11.864 3.185 -1.9225 2.4209 -1.3210 10289TIP3 H292377 3.267 11.873 3.329 0.9805 -2.1273 0.1161 10290TIP3 OH292378 2.157 10.683 2.709 0.5146 -0.0658 -0.9297 10290TIP3 H192379 2.142 10.774 2.733 0.3654 -0.0256 -1.1761 10290TIP3 H292380 2.114 10.672 2.624 -0.6075 -0.6949 -0.3131 10291TIP3 OH292381 2.137 7.041 1.758 -0.6500 -0.1996 -0.0626 10291TIP3 H192382 2.228 7.070 1.766 -1.1605 1.5952 -0.4080 10291TIP3 H292383 2.112 7.065 1.669 -0.9044 -2.4430 -0.6574 10292TIP3 OH292384 10.455 7.071 0.955 0.1682 0.1480 0.4561 10292TIP3 H192385 10.498 7.155 0.970 0.6869 -0.0558 0.1225 10292TIP3 H292386 10.414 7.080 0.869 0.3833 -0.0020 0.3361 10293TIP3 OH292387 6.365 8.394 0.261 0.3125 0.7586 -0.1026 10293TIP3 H192388 6.349 8.319 0.203 -0.5319 0.9056 -0.0799 10293TIP3 H292389 6.460 8.398 0.270 0.3485 -0.9496 0.7298 10294TIP3 OH292390 9.553 3.113 1.098 -0.0055 0.5443 -0.9414 10294TIP3 H192391 9.635 3.065 1.086 -0.7661 -0.6674 -1.3709 10294TIP3 H292392 9.527 3.138 1.010 -0.0033 1.1227 -0.7857 10295TIP3 OH292393 3.416 11.772 10.320 -0.0741 -0.6828 -0.5855 10295TIP3 H192394 3.371 11.695 10.356 -0.9810 0.9123 1.9582 10295TIP3 H292395 3.400 11.841 10.384 1.4601 1.4250 -2.3324 10296TIP3 OH292396 2.205 9.771 8.867 -0.0854 -0.3897 0.2948 10296TIP3 H192397 2.163 9.843 8.913 -1.4178 0.7961 -2.5726 10296TIP3 H292398 2.297 9.777 8.894 -0.0094 2.7960 -0.2799 10297TIP3 OH292399 6.843 0.359 2.810 0.4714 0.3002 0.3356 10297TIP3 H192400 6.759 0.378 2.851 -0.0299 0.2517 -0.6547 10297TIP3 H292401 6.823 0.294 2.743 0.6892 2.6561 -2.1545 10298TIP3 OH292402 0.545 0.193 8.885 0.3082 -0.3057 0.1576 10298TIP3 H192403 0.529 0.256 8.954 0.0362 -0.9175 0.6650 10298TIP3 H292404 0.635 0.163 8.900 0.0658 -0.8401 0.5902 10299TIP3 OH292405 9.677 3.548 9.770 0.3522 -0.4308 -0.5223 10299TIP3 H192406 9.767 3.540 9.739 -0.1062 -1.3448 -1.7223 10299TIP3 H292407 9.673 3.495 9.849 1.0340 0.1945 -0.0622 10300TIP3 OH292408 5.417 1.451 0.909 0.1341 -0.1121 -1.0305 10300TIP3 H192409 5.350 1.384 0.924 0.1044 0.2418 0.7241 10300TIP3 H292410 5.429 1.492 0.995 3.3834 -0.8835 -0.9515 10301TIP3 OH292411 4.479 10.025 10.217 -0.1856 -0.7705 0.3846 10301TIP3 H192412 4.418 10.094 10.192 1.1791 -0.0931 -1.2856 10301TIP3 H292413 4.510 10.051 10.304 0.7674 1.1174 -0.4525 10302TIP3 OH292414 10.885 4.856 10.044 0.0941 0.2963 -0.2321 10302TIP3 H192415 10.955 4.792 10.035 -0.6087 -0.3283 -1.7550 10302TIP3 H292416 10.912 4.929 9.988 1.4031 1.9064 2.3019 10303TIP3 OH292417 8.111 3.393 10.019 -0.6148 0.1695 0.4183 10303TIP3 H192418 8.149 3.426 9.937 -0.6219 2.1886 1.1736 10303TIP3 H292419 8.170 3.426 10.087 -0.3255 -1.9001 1.2410 10304TIP3 OH292420 5.072 7.833 3.490 0.2258 0.0838 -0.4903 10304TIP3 H192421 5.066 7.893 3.415 -0.7771 1.4042 0.5939 10304TIP3 H292422 5.081 7.891 3.566 0.9160 -1.2156 0.4430 10305TIP3 OH292423 2.401 10.947 2.318 -0.0829 -0.3468 -0.2032 10305TIP3 H192424 2.371 11.033 2.347 1.1817 -0.0864 0.3868 10305TIP3 H292425 2.409 10.955 2.223 -3.1006 -0.8459 -0.6062 10306TIP3 OH292426 11.505 5.773 2.849 -0.5094 0.6534 0.4830 10306TIP3 H192427 11.418 5.808 2.830 -0.1381 0.7071 -1.3003 10306TIP3 H292428 11.557 5.849 2.874 -0.0919 1.2368 -1.9338 10307TIP3 OH292429 0.972 8.675 2.485 -0.4628 0.0868 0.1039 10307TIP3 H192430 0.943 8.760 2.518 0.7270 0.3990 0.3859 10307TIP3 H292431 1.054 8.694 2.440 -0.9160 -0.6970 -1.0773 10308TIP3 OH292432 3.751 0.592 9.362 0.3445 0.9011 -0.1014 10308TIP3 H192433 3.699 0.588 9.443 1.4581 1.5992 0.6706 10308TIP3 H292434 3.777 0.684 9.355 2.7282 0.3154 0.3564 10309TIP3 OH292435 8.970 7.239 7.482 0.0504 -0.1739 0.4747 10309TIP3 H192436 8.884 7.198 7.481 -1.7812 3.1727 -1.8166 10309TIP3 H292437 8.961 7.309 7.547 0.6570 0.7827 -0.4429 10310TIP3 OH292438 5.539 3.353 1.703 -0.6256 -0.4522 -0.5242 10310TIP3 H192439 5.491 3.273 1.680 -1.6909 -0.0024 0.0662 10310TIP3 H292440 5.593 3.372 1.626 -0.3180 -1.7602 -0.6518 10311TIP3 OH292441 8.475 9.449 8.789 -0.2469 -0.2789 0.4520 10311TIP3 H192442 8.474 9.357 8.814 0.0945 -0.0436 1.3439 10311TIP3 H292443 8.542 9.454 8.720 -0.2399 -0.6838 0.4285 10312TIP3 OH292444 3.721 11.919 9.087 -0.3305 0.0731 0.0427 10312TIP3 H192445 3.740 11.889 9.176 -1.0203 1.9078 0.8784 10312TIP3 H292446 3.801 11.901 9.038 1.2341 1.6697 1.8172 10313TIP3 OH292447 7.519 10.057 10.708 0.0442 -0.3609 -0.2413 10313TIP3 H192448 7.529 10.069 10.614 0.2324 -1.0092 -0.3126 10313TIP3 H292449 7.477 9.971 10.717 -2.7055 0.9116 0.1636 10314TIP3 OH292450 7.452 4.460 8.617 0.4193 -0.0101 0.1638 10314TIP3 H192451 7.456 4.393 8.686 0.6210 -0.4850 -0.3066 10314TIP3 H292452 7.542 4.489 8.606 0.3440 0.2727 0.3033 10315TIP3 OH292453 8.882 1.731 7.274 -0.5639 0.5808 0.1913 10315TIP3 H192454 8.951 1.724 7.207 -0.0018 -1.2731 0.8842 10315TIP3 H292455 8.913 1.798 7.334 0.2169 0.4004 -0.0010 10316TIP3 OH292456 1.749 6.074 2.908 0.3178 -0.1460 -0.5296 10316TIP3 H192457 1.691 6.088 2.984 -2.2846 -2.5537 -1.9082 10316TIP3 H292458 1.816 6.013 2.940 1.7064 1.9070 0.8020 10317TIP3 OH292459 6.489 5.540 0.386 -0.0143 0.0374 -0.0379 10317TIP3 H192460 6.533 5.618 0.422 0.0866 0.2209 -0.5492 10317TIP3 H292461 6.481 5.481 0.461 -2.3891 1.5198 1.0240 10318TIP3 OH292462 9.710 11.205 2.515 0.3558 -0.2067 0.1215 10318TIP3 H192463 9.677 11.215 2.426 -2.3634 -2.2777 0.7575 10318TIP3 H292464 9.669 11.277 2.564 -1.2411 -1.2159 0.3603 10319TIP3 OH292465 3.352 10.519 3.320 0.4706 -0.5561 -0.0260 10319TIP3 H192466 3.368 10.461 3.394 0.6040 -0.3579 0.1010 10319TIP3 H292467 3.277 10.572 3.346 1.8352 1.0499 0.9020 10320TIP3 OH292468 5.867 12.150 10.691 -0.1665 -0.2973 -0.4091 10320TIP3 H192469 5.856 0.016 10.602 -1.9730 0.3407 0.0148 10320TIP3 H292470 5.853 12.055 10.682 -0.3531 -0.2351 -0.8067 10321TIP3 OH292471 6.560 10.458 3.378 -0.3215 -0.4383 -0.4318 10321TIP3 H192472 6.644 10.475 3.420 -0.5914 1.5014 -0.5537 10321TIP3 H292473 6.504 10.425 3.448 -0.2077 0.8932 0.3366 10322TIP3 OH292474 1.987 8.124 9.712 0.5947 -0.1913 -0.3186 10322TIP3 H192475 2.016 8.138 9.622 -0.6871 -1.6734 -1.0107 10322TIP3 H292476 1.893 8.144 9.710 0.1384 -2.0960 0.2004 10323TIP3 OH292477 2.115 3.601 0.287 0.9068 -0.1427 0.3497 10323TIP3 H192478 2.210 3.598 0.281 0.8206 -2.1827 -1.1797 10323TIP3 H292479 2.087 3.651 0.211 0.7180 -1.7476 -0.6805 10324TIP3 OH292480 8.699 7.003 1.069 -0.3310 -0.2257 -0.2077 10324TIP3 H192481 8.645 6.945 1.015 -1.2559 0.0173 0.4427 10324TIP3 H292482 8.658 7.001 1.155 0.6435 0.0544 0.2794 10325TIP3 OH292483 3.321 9.020 0.520 0.6725 0.6415 -0.1618 10325TIP3 H192484 3.249 9.033 0.459 0.2701 1.4548 0.4722 10325TIP3 H292485 3.363 9.106 0.527 1.7422 0.1717 -0.5616 10326TIP3 OH292486 6.574 2.242 10.464 0.1012 0.6904 -0.2542 10326TIP3 H192487 6.631 2.172 10.498 1.1617 1.6326 -0.0140 10326TIP3 H292488 6.550 2.292 10.542 -0.2935 0.8496 -0.4778 10327TIP3 OH292489 10.080 6.069 0.594 0.3798 -0.3251 -0.0513 10327TIP3 H192490 9.985 6.080 0.598 -0.0526 -2.3156 -2.3885 10327TIP3 H292491 10.108 6.121 0.519 0.7965 -1.4273 -0.6814 10328TIP3 OH292492 4.091 0.203 8.491 0.4012 0.0496 0.1318 10328TIP3 H192493 4.170 0.232 8.446 0.0787 1.8379 0.6435 10328TIP3 H292494 4.036 0.281 8.498 -0.2381 -0.5052 2.2034 10329TIP3 OH292495 10.639 1.362 0.099 0.2886 0.3798 0.1677 10329TIP3 H192496 10.703 1.406 0.043 1.0568 0.3630 0.9992 10329TIP3 H292497 10.680 1.278 0.119 -0.0873 0.2830 0.5305 10330TIP3 OH292498 7.028 7.768 8.236 0.2276 0.2492 0.2027 10330TIP3 H192499 7.047 7.714 8.159 -1.6670 2.0006 -1.6186 10330TIP3 H292500 6.950 7.727 8.275 0.3177 0.2098 0.3424 10331TIP3 OH292501 2.024 8.355 1.150 -0.1886 0.6109 -0.2315 10331TIP3 H192502 1.967 8.283 1.121 2.7372 -1.6027 -0.9957 10331TIP3 H292503 2.039 8.408 1.072 0.8361 -0.3594 -0.7244 10332TIP3 OH292504 7.250 11.528 3.451 0.1506 0.1560 0.0118 10332TIP3 H192505 7.184 11.508 3.384 1.3567 0.0060 -1.1616 10332TIP3 H292506 7.298 11.603 3.416 1.3845 -0.4859 0.2954 10333TIP3 OH292507 1.187 10.734 8.692 0.5594 -0.5060 -0.0150 10333TIP3 H192508 1.142 10.676 8.754 -0.3219 0.0534 -0.1188 10333TIP3 H292509 1.271 10.752 8.733 -0.1568 0.1615 1.2231 10334TIP3 OH292510 10.514 5.334 9.219 0.1783 0.1118 -0.1252 10334TIP3 H192511 10.510 5.413 9.272 0.9236 -0.7677 1.3042 10334TIP3 H292512 10.559 5.361 9.139 1.2690 0.9474 0.7327 10335TIP3 OH292513 4.836 2.803 0.008 -0.2147 0.0263 0.3230 10335TIP3 H192514 4.876 2.860 11.011 1.4607 -1.1702 0.2350 10335TIP3 H292515 4.816 2.722 11.028 0.3849 -0.6094 1.1070 10336TIP3 OH292516 12.011 10.950 8.330 -0.1570 -0.3361 -0.4610 10336TIP3 H192517 12.067 10.888 8.284 -0.0953 -2.5895 2.3546 10336TIP3 H292518 12.072 11.007 8.377 -0.1806 -0.6870 0.0096 10337TIP3 OH292519 7.095 1.259 9.901 0.0831 -0.1211 0.0693 10337TIP3 H192520 7.124 1.267 9.810 0.1067 -0.5688 0.0379 10337TIP3 H292521 7.153 1.318 9.950 0.0709 0.1216 -0.2015 10338TIP3 OH292522 3.947 8.359 9.815 0.0518 -0.1338 -0.2205 10338TIP3 H192523 4.039 8.382 9.805 0.6716 -1.7097 1.2913 10338TIP3 H292524 3.919 8.408 9.893 -0.4903 0.5756 -0.8511 10339TIP3 OH292525 11.424 1.357 10.842 -0.2794 -0.1106 -0.0788 10339TIP3 H192526 11.461 1.420 10.905 -1.0262 0.0962 0.1661 10339TIP3 H292527 11.495 1.341 10.780 -0.6072 2.4108 -1.2400 10340TIP3 OH292528 3.932 1.870 9.993 0.2230 0.1628 -0.3742 10340TIP3 H192529 3.853 1.844 9.945 -0.0939 0.5597 -0.0665 10340TIP3 H292530 3.953 1.957 9.960 -2.3310 2.2899 3.0108 10341TIP3 OH292531 11.894 3.848 8.151 -0.3197 -0.1522 0.4154 10341TIP3 H192532 11.841 3.800 8.214 0.1537 -1.1556 0.0802 10341TIP3 H292533 11.869 3.939 8.163 0.2898 -0.2089 2.5676 10342TIP3 OH292534 3.844 1.613 10.173 0.4981 0.6595 0.7356 10342TIP3 H192535 3.848 1.680 10.105 1.7871 -0.7125 -0.6075 10342TIP3 H292536 3.827 1.532 10.126 0.1954 -0.1608 2.1969 10343TIP3 OH292537 3.013 8.535 6.759 -0.2864 -0.2717 -0.5604 10343TIP3 H192538 3.101 8.499 6.765 -0.6393 -0.9218 1.2163 10343TIP3 H292539 2.956 8.459 6.758 -0.9551 0.1612 1.2905 10344TIP3 OH292540 1.904 4.839 2.044 0.2701 0.8335 0.2773 10344TIP3 H192541 1.899 4.750 2.010 1.2035 0.4741 1.0361 10344TIP3 H292542 1.847 4.839 2.121 1.6757 0.3466 1.3630 10345TIP3 OH292543 6.837 6.379 1.325 0.3082 0.8140 -0.1680 10345TIP3 H192544 6.779 6.425 1.387 0.4604 -0.6547 1.1197 10345TIP3 H292545 6.798 6.396 1.239 -1.1915 1.0875 0.5319 10346TIP3 OH292546 6.242 11.946 9.000 0.9424 0.5646 -0.3955 10346TIP3 H192547 6.289 11.901 9.070 -0.4627 0.1403 0.3134 10346TIP3 H292548 6.169 11.887 8.979 0.0968 1.6913 -0.6952 10347TIP3 OH292549 5.284 4.851 10.296 0.4310 0.8779 -0.0773 10347TIP3 H192550 5.217 4.913 10.324 -0.5177 0.8132 -2.0007 10347TIP3 H292551 5.235 4.774 10.267 1.3973 0.4335 -0.5780 10348TIP3 OH292552 9.256 4.344 3.627 0.0785 -0.4501 -0.0064 10348TIP3 H192553 9.244 4.264 3.678 1.6972 -0.5862 0.2019 10348TIP3 H292554 9.216 4.323 3.542 0.3606 -1.4349 0.0849 10349TIP3 OH292555 4.209 1.936 8.157 -0.0904 -0.3948 0.3077 10349TIP3 H192556 4.248 2.010 8.204 -2.4968 -0.3392 2.3982 10349TIP3 H292557 4.151 1.976 8.092 -0.8846 -0.4403 0.9847 10350TIP3 OH292558 3.382 10.758 2.270 0.0537 -0.1322 0.6669 10350TIP3 H192559 3.376 10.853 2.262 -0.3456 -0.2182 -0.1570 10350TIP3 H292560 3.461 10.743 2.323 0.9617 0.6138 -0.4318 10351TIP3 OH292561 5.048 11.262 7.336 0.2909 -0.7444 0.2793 10351TIP3 H192562 5.026 11.216 7.417 0.4687 -0.2426 0.6241 10351TIP3 H292563 5.005 11.212 7.267 0.4721 -1.4068 0.6436 10352TIP3 OH292564 3.295 3.669 8.166 0.5047 -0.0525 0.0382 10352TIP3 H192565 3.338 3.634 8.088 0.0823 -1.3067 0.3307 10352TIP3 H292566 3.365 3.714 8.214 1.0358 -0.2984 -0.4880 10353TIP3 OH292567 4.542 10.950 8.563 0.1086 -0.0926 0.2368 10353TIP3 H192568 4.571 10.860 8.570 -1.7020 -0.6584 1.1346 10353TIP3 H292569 4.609 11.001 8.609 0.8889 -1.0240 0.1410 10354TIP3 OH292570 11.177 2.449 9.469 -0.2324 -0.0145 0.1907 10354TIP3 H192571 11.197 2.541 9.453 -0.8005 -0.0539 -0.8604 10354TIP3 H292572 11.133 2.420 9.389 -0.5044 -1.0715 0.7055 10355TIP3 OH292573 6.099 10.724 10.890 0.4271 -0.3262 0.0841 10355TIP3 H192574 6.108 10.746 10.982 -0.2753 -2.0017 0.5926 10355TIP3 H292575 6.068 10.634 10.890 1.3089 -0.6834 -1.8027 10356TIP3 OH292576 11.262 4.399 2.168 0.4422 1.0653 0.2428 10356TIP3 H192577 11.267 4.336 2.097 0.6070 0.8063 0.4801 10356TIP3 H292578 11.331 4.462 2.150 -0.2964 1.6816 -0.4721 10357TIP3 OH292579 4.964 0.973 9.037 -0.2103 0.2101 0.1797 10357TIP3 H192580 4.978 0.912 8.965 0.8921 0.3520 0.2694 10357TIP3 H292581 5.004 1.054 9.009 -1.5432 0.8855 0.1228 10358TIP3 OH292582 4.979 0.360 0.356 -0.3297 -0.4033 0.4345 10358TIP3 H192583 5.011 0.367 0.266 0.1443 1.9175 0.7348 10358TIP3 H292584 4.949 0.448 0.379 0.1616 -0.7629 2.7658 10359TIP3 OH292585 1.592 7.543 2.260 0.1023 0.5932 -0.0117 10359TIP3 H192586 1.582 7.631 2.224 -1.1946 0.5845 0.2784 10359TIP3 H292587 1.513 7.529 2.312 -0.4551 -1.3126 -1.2639 10360TIP3 OH292588 9.771 3.388 2.133 -0.4415 0.4127 0.2418 10360TIP3 H192589 9.703 3.327 2.163 -0.4442 0.1900 -0.2023 10360TIP3 H292590 9.850 3.360 2.179 -0.0231 -1.0900 -1.2790 10361TIP3 OH292591 3.386 11.450 6.987 0.0159 0.0968 -0.1812 10361TIP3 H192592 3.472 11.439 7.025 -0.4117 -2.2320 0.2836 10361TIP3 H292593 3.396 11.423 6.896 -0.2961 -0.6294 -0.0082 10362TIP3 OH292594 5.004 9.240 9.160 -0.4400 0.2808 0.1448 10362TIP3 H192595 4.962 9.160 9.130 0.6280 0.0963 -0.9399 10362TIP3 H292596 5.016 9.293 9.081 0.5010 0.7172 0.5511 10363TIP3 OH292597 11.942 10.680 7.242 0.1238 -0.3047 -0.1352 10363TIP3 H192598 11.901 10.670 7.156 0.7373 0.1249 -0.4821 10363TIP3 H292599 12.011 10.613 7.243 -1.3572 -1.8902 0.9393 10364TIP3 OH292600 0.562 11.233 7.677 0.0390 -0.5981 -0.3450 10364TIP3 H192601 0.537 11.146 7.709 0.8533 -1.1413 -1.1303 10364TIP3 H292602 0.654 11.223 7.651 1.2659 1.3826 2.6936 10365TIP3 OH292603 11.391 1.466 1.954 0.3363 -0.3738 0.2019 10365TIP3 H192604 11.386 1.557 1.928 0.9796 0.1082 1.6191 10365TIP3 H292605 11.346 1.418 1.885 -1.7818 1.1843 0.3989 10366TIP3 OH292606 5.281 2.815 3.988 -0.0957 0.6238 -0.1963 10366TIP3 H192607 5.363 2.780 4.021 -1.2996 -0.4059 1.8886 10366TIP3 H292608 5.272 2.899 4.033 -0.8796 0.0348 0.7894 10367TIP3 OH292609 10.709 5.896 1.503 0.2209 -0.6608 0.6056 10367TIP3 H192610 10.773 5.825 1.503 0.8773 -0.1691 -1.7504 10367TIP3 H292611 10.713 5.932 1.591 0.4484 -2.9950 1.6302 10368TIP3 OH292612 3.718 7.747 3.206 0.4751 -0.6441 0.5590 10368TIP3 H192613 3.626 7.763 3.225 0.6180 -0.2229 0.9236 10368TIP3 H292614 3.759 7.735 3.292 1.2295 1.7935 0.6116 10369TIP3 OH292615 5.746 1.207 10.425 0.1684 0.3681 -0.4585 10369TIP3 H192616 5.668 1.253 10.394 -1.8209 -2.6373 -0.3643 10369TIP3 H292617 5.802 1.199 10.348 -0.9104 0.2138 -1.2555 10370TIP3 OH292618 8.340 11.089 1.856 -0.2371 0.3317 0.8026 10370TIP3 H192619 8.399 11.086 1.781 0.9218 0.4893 1.6856 10370TIP3 H292620 8.339 11.181 1.883 0.4992 0.0563 1.8402 10371TIP3 OH292621 1.185 7.861 2.339 -0.3263 0.3865 0.2535 10371TIP3 H192622 1.230 7.816 2.268 0.7275 -1.2535 1.8379 10371TIP3 H292623 1.227 7.947 2.344 -0.8971 0.7874 -1.5013 10372TIP3 OH292624 8.333 12.081 0.917 0.3448 0.2351 0.7829 10372TIP3 H192625 8.259 12.126 0.956 -0.3742 0.6278 -0.9658 10372TIP3 H292626 8.334 11.995 0.960 -0.3728 0.6492 1.6663 10373TIP3 OH292627 7.716 4.083 10.054 -0.0371 -0.2974 -0.3956 10373TIP3 H192628 7.721 4.026 9.976 -1.5031 0.4863 -1.0931 10373TIP3 H292629 7.685 4.025 10.123 -2.6003 -0.1933 -1.3552 10374TIP3 OH292630 1.007 2.876 2.403 0.1505 -0.0745 0.2360 10374TIP3 H192631 0.988 2.898 2.312 0.0998 0.1325 0.2955 10374TIP3 H292632 1.102 2.869 2.407 0.1507 -0.1156 0.1604 10375TIP3 OH292633 11.513 6.174 8.700 -0.5617 -0.2654 -0.2008 10375TIP3 H192634 11.566 6.108 8.745 -1.1047 -0.3405 0.3411 10375TIP3 H292635 11.436 6.185 8.756 -0.5302 0.7467 -0.3290 10376TIP3 OH292636 2.231 10.501 8.942 -0.0941 -0.2311 0.3098 10376TIP3 H192637 2.274 10.568 8.888 -0.5167 0.1042 0.3884 10376TIP3 H292638 2.148 10.485 8.898 -0.4290 0.0223 0.8408 10377TIP3 OH292639 9.509 0.105 10.788 -0.2102 -0.1825 -0.8103 10377TIP3 H192640 9.580 0.062 10.740 -0.2628 0.6665 -1.6650 10377TIP3 H292641 9.553 0.157 10.855 -0.1750 -2.6061 1.2208 10378TIP3 OH292642 11.998 11.325 3.234 -0.2242 0.6280 0.1763 10378TIP3 H192643 12.061 11.288 3.172 -0.1646 -3.8253 2.4782 10378TIP3 H292644 11.920 11.343 3.182 1.0120 0.6578 -1.7590 10379TIP3 OH292645 1.178 11.889 2.685 -0.6773 -0.2053 -0.6215 10379TIP3 H192646 1.130 11.810 2.709 -0.2750 -0.7406 -1.5334 10379TIP3 H292647 1.113 11.958 2.687 -1.6789 -1.0223 -2.4874 10380TIP3 OH292648 11.109 12.018 7.031 0.1395 0.0107 -0.3294 10380TIP3 H192649 11.202 12.038 7.019 0.5401 1.0278 3.3194 10380TIP3 H292650 11.063 12.075 6.969 1.8774 0.5401 -1.1897 10381TIP3 OH292651 0.882 11.638 10.395 -0.1468 -0.5959 -0.0938 10381TIP3 H192652 0.808 11.669 10.343 -0.7855 -0.5485 0.8184 10381TIP3 H292653 0.845 11.618 10.481 1.0308 0.2041 0.6483 10382TIP3 OH292654 5.040 2.147 11.061 0.0847 -0.2546 -0.3919 10382TIP3 H192655 5.081 2.108 0.071 0.5602 -2.0691 -1.4900 10382TIP3 H292656 4.960 2.097 11.049 0.9601 -1.3391 -2.1306 10383TIP3 OH292657 2.930 0.011 8.805 0.1541 -0.9716 0.1861 10383TIP3 H192658 2.954 0.057 8.725 -0.1746 1.5127 1.4308 10383TIP3 H292659 2.896 12.094 8.775 -0.8323 0.2454 -2.3715 10384TIP3 OH292660 5.290 0.634 9.257 -0.2365 -0.2113 0.5029 10384TIP3 H192661 5.298 0.702 9.190 -1.4950 -0.5374 -0.0073 10384TIP3 H292662 5.361 0.573 9.239 1.0978 1.0900 1.1405 10385TIP3 OH292663 2.956 7.952 9.146 0.5187 -0.5262 -0.7416 10385TIP3 H192664 3.032 7.901 9.118 0.8697 -1.0863 1.0394 10385TIP3 H292665 2.956 7.943 9.242 -1.6230 -0.2936 -0.6673 10386TIP3 OH292666 8.094 2.858 3.826 -0.4489 -0.7930 -0.1478 10386TIP3 H192667 8.070 2.775 3.866 -0.6419 -1.2689 -1.2398 10386TIP3 H292668 8.033 2.870 3.753 1.8245 -1.5214 -2.3215 10387TIP3 OH292669 10.514 10.045 0.930 -0.3978 0.2730 -0.5659 10387TIP3 H192670 10.445 10.056 0.865 -2.3092 -0.3528 1.2527 10387TIP3 H292671 10.490 10.105 1.001 -0.6940 -1.9111 1.3214 10388TIP3 OH292672 9.283 9.968 1.372 -0.3168 0.4821 0.2739 10388TIP3 H192673 9.357 9.927 1.327 1.3755 0.8882 2.5128 10388TIP3 H292674 9.250 9.900 1.430 -2.5706 -0.0841 -1.5430 10389TIP3 OH292675 7.009 12.031 9.708 -1.0114 0.2621 -0.0334 10389TIP3 H192676 7.101 12.027 9.736 -1.3378 0.6697 1.1297 10389TIP3 H292677 7.008 12.101 9.642 -0.3051 -0.4734 -0.8573 10390TIP3 OH292678 10.100 0.581 10.070 -0.4225 -0.5946 -0.1239 10390TIP3 H192679 10.070 0.577 9.979 -1.9120 -0.3388 0.3204 10390TIP3 H292680 10.109 0.674 10.088 -1.1101 -0.5939 0.2688 10391TIP3 OH292681 5.671 1.823 0.614 -0.0730 0.3658 -0.5322 10391TIP3 H192682 5.767 1.821 0.614 -0.0698 -1.5669 -1.4653 10391TIP3 H292683 5.645 1.732 0.615 -1.9675 0.8669 1.0043 10392TIP3 OH292684 4.153 11.033 7.936 0.5030 0.0681 0.6164 10392TIP3 H192685 4.179 11.073 8.019 -0.9961 1.3926 0.4836 10392TIP3 H292686 4.203 11.080 7.870 1.7132 -1.0023 0.7326 10393TIP3 OH292687 2.504 8.676 0.385 -0.0101 0.2792 -0.0753 10393TIP3 H192688 2.489 8.715 0.472 -1.3237 -1.3929 0.4877 10393TIP3 H292689 2.550 8.594 0.403 0.0152 0.0868 -0.9874 10394TIP3 OH292690 3.926 3.760 1.623 0.2006 0.1163 0.4784 10394TIP3 H192691 3.953 3.740 1.533 -0.7289 1.2784 -0.0788 10394TIP3 H292692 3.868 3.687 1.647 -3.8549 2.2226 -1.8393 10395TIP3 OH292693 11.042 8.834 7.727 -0.2018 -0.0313 0.8353 10395TIP3 H192694 10.970 8.794 7.678 0.5493 0.3055 -0.6264 10395TIP3 H292695 11.043 8.925 7.696 0.5900 0.0645 1.1365 10396TIP3 OH292696 10.625 9.718 2.628 0.1820 0.1891 -0.1452 10396TIP3 H192697 10.573 9.681 2.699 -0.0696 0.4731 -0.1845 10396TIP3 H292698 10.716 9.700 2.654 0.0669 -0.4487 -0.1551 10397TIP3 OH292699 11.113 7.756 2.240 -0.1993 0.0155 -0.2324 10397TIP3 H192700 11.073 7.669 2.243 2.5339 -1.2965 0.9177 10397TIP3 H292701 11.154 7.761 2.154 2.3334 -1.2042 0.8293 10398TIP3 OH292702 9.963 0.077 2.236 -0.3009 0.0610 -0.8300 10398TIP3 H192703 10.022 0.005 2.219 -1.7903 -2.3576 2.8926 10398TIP3 H292704 10.005 0.127 2.306 -1.7708 -0.7185 0.6878 10399TIP3 OH292705 11.576 10.119 0.922 0.2928 -0.4679 -0.4745 10399TIP3 H192706 11.501 10.064 0.944 -0.3370 0.7672 0.6750 10399TIP3 H292707 11.652 10.063 0.936 -0.2448 -0.7178 2.0286 10400TIP3 OH292708 5.098 9.340 10.447 -0.0091 -0.5924 -0.0675 10400TIP3 H192709 5.009 9.375 10.442 0.1575 -0.0903 0.4160 10400TIP3 H292710 5.095 9.259 10.395 -0.2173 0.4994 -1.8446 10401TIP3 OH292711 5.025 9.561 0.536 0.0560 -0.6632 -0.3108 10401TIP3 H192712 4.953 9.512 0.575 -1.4604 -0.3119 -2.5131 10401TIP3 H292713 5.072 9.598 0.611 -2.7469 0.1029 1.2124 10402TIP3 OH292714 10.744 4.278 8.177 0.2930 0.4079 -0.3858 10402TIP3 H192715 10.766 4.336 8.250 -0.0228 -2.0377 1.7995 10402TIP3 H292716 10.825 4.270 8.127 1.3142 0.0656 1.2610 10403TIP3 OH292717 4.211 1.068 8.849 -0.7088 -0.5878 0.0559 10403TIP3 H192718 4.147 1.122 8.896 -1.0854 0.5397 -1.6492 10403TIP3 H292719 4.161 0.994 8.817 -1.5084 0.8386 -2.2086 10404TIP3 OH292720 4.956 10.695 2.524 -0.0710 -0.3234 -0.1132 10404TIP3 H192721 4.922 10.616 2.481 2.9572 -0.1152 -3.4288 10404TIP3 H292722 4.921 10.767 2.472 0.2527 0.2455 0.4549 10405TIP3 OH292723 4.200 12.000 1.072 -0.6815 0.1070 -0.2829 10405TIP3 H192724 4.234 11.976 1.159 0.7342 0.7592 -0.6279 10405TIP3 H292725 4.253 11.950 1.011 -0.9984 0.4171 -0.8145 10406TIP3 OH292726 10.473 1.414 9.542 -0.6607 -0.3497 0.0391 10406TIP3 H192727 10.477 1.496 9.591 -0.3307 -0.9345 1.0214 10406TIP3 H292728 10.402 1.427 9.479 -0.9841 0.4770 0.5576 10407TIP3 OH292729 8.313 5.184 8.766 -0.3359 0.1599 0.1613 10407TIP3 H192730 8.247 5.218 8.705 -0.4207 -0.1610 0.0713 10407TIP3 H292731 8.339 5.100 8.728 -0.1897 0.0880 0.4228 10408TIP3 OH292732 0.614 0.551 10.274 0.5089 -0.6028 0.0712 10408TIP3 H192733 0.550 0.524 10.208 1.3873 -1.0598 -0.6121 10408TIP3 H292734 0.564 0.556 10.356 -0.8235 0.9866 -0.8009 10409TIP3 OH292735 3.968 3.317 8.926 0.2208 0.9736 0.0196 10409TIP3 H192736 3.942 3.277 9.010 0.1016 1.0457 0.0170 10409TIP3 H292737 3.944 3.251 8.860 -0.3443 1.2136 -0.0216 10410TIP3 OH292738 0.313 4.499 0.450 0.3634 -0.0099 0.2444 10410TIP3 H192739 0.238 4.441 0.465 0.3193 0.2503 1.0288 10410TIP3 H292740 0.287 4.583 0.488 0.0869 0.8068 -1.6269 10411TIP3 OH292741 10.498 1.228 3.398 -0.0096 0.1478 0.2776 10411TIP3 H192742 10.514 1.299 3.460 0.1785 0.3064 0.0465 10411TIP3 H292743 10.515 1.148 3.448 1.7493 0.2986 -0.0118 10412TIP3 OH292744 5.083 6.795 7.815 -0.1319 -0.3799 0.3752 10412TIP3 H192745 5.032 6.826 7.890 -1.0708 1.0955 -0.8145 10412TIP3 H292746 5.165 6.762 7.853 -0.3960 0.7431 2.0086 10413TIP3 OH292747 10.466 3.870 0.833 -0.0348 -0.1017 -0.7072 10413TIP3 H192748 10.370 3.871 0.830 -0.0053 0.3946 -1.7505 10413TIP3 H292749 10.487 3.891 0.924 -0.9274 -2.1283 0.0420 10414TIP3 OH292750 2.330 8.590 7.610 -0.1173 -0.5133 -0.0707 10414TIP3 H192751 2.374 8.654 7.554 2.1576 -0.8328 1.2470 10414TIP3 H292752 2.253 8.637 7.642 0.5395 0.9497 -0.5187 10415TIP3 OH292753 3.430 7.819 0.422 0.2758 0.0731 -0.3516 10415TIP3 H192754 3.385 7.735 0.424 2.4019 -1.2422 -2.1610 10415TIP3 H292755 3.507 7.806 0.478 0.8131 0.6737 -0.9387 10416TIP3 OH292756 5.926 4.996 9.125 -0.3307 0.0446 0.4511 10416TIP3 H192757 5.901 5.032 9.040 -1.6124 0.0745 0.8338 10416TIP3 H292758 5.881 5.051 9.189 -0.5566 -0.8794 1.1033 10417TIP3 OH292759 4.005 8.601 7.724 0.2189 -0.0501 -0.4583 10417TIP3 H192760 3.935 8.653 7.684 1.5093 2.4580 0.3395 10417TIP3 H292761 3.967 8.567 7.805 0.0095 1.7228 0.2352 10418TIP3 OH292762 9.857 10.256 1.026 0.0275 0.1647 0.0419 10418TIP3 H192763 9.801 10.182 1.004 1.7889 -0.6829 -1.8791 10418TIP3 H292764 9.882 10.294 0.942 -1.5558 3.6124 0.9626 10419TIP3 OH292765 9.133 1.924 1.672 0.6910 -0.1064 -0.0085 10419TIP3 H192766 9.123 1.870 1.750 -0.1830 0.3555 0.2142 10419TIP3 H292767 9.177 1.868 1.609 2.8554 -0.0127 1.3212 10420TIP3 OH292768 10.328 7.323 3.065 0.3381 -0.3838 0.3619 10420TIP3 H192769 10.267 7.396 3.074 0.1234 -0.6053 0.7368 10420TIP3 H292770 10.309 7.287 2.978 0.7281 0.2553 0.0045 10421TIP3 OH292771 4.974 4.771 1.115 0.2360 -0.2212 0.5151 10421TIP3 H192772 4.988 4.822 1.195 -1.0946 2.1131 -0.6269 10421TIP3 H292773 4.881 4.749 1.117 0.0311 0.4638 -0.6865 10422TIP3 OH292774 4.295 7.898 8.191 0.3223 0.0816 -0.2255 10422TIP3 H192775 4.357 7.826 8.197 0.9198 0.6901 1.2970 10422TIP3 H292776 4.314 7.953 8.267 -1.8078 0.4896 0.0803 10423TIP3 OH292777 7.436 3.545 10.497 0.4389 -0.0586 0.3748 10423TIP3 H192778 7.452 3.494 10.417 0.0718 0.7157 -0.2102 10423TIP3 H292779 7.341 3.547 10.505 0.4582 0.3285 0.5262 10424TIP3 OH292780 3.347 8.299 1.910 0.2769 -0.4111 -0.1344 10424TIP3 H192781 3.259 8.329 1.935 0.5807 0.0162 0.4647 10424TIP3 H292782 3.366 8.228 1.971 0.3341 -0.5195 -0.2795 10425TIP3 OH292783 5.167 2.902 2.495 -0.2220 0.2419 0.7023 10425TIP3 H192784 5.188 2.849 2.418 -2.7853 -1.0301 0.7879 10425TIP3 H292785 5.075 2.884 2.513 -0.4188 2.5382 2.5176 10426TIP3 OH292786 9.502 6.980 0.854 0.1426 0.0059 0.1203 10426TIP3 H192787 9.457 6.958 0.935 0.8041 -1.4090 0.1432 10426TIP3 H292788 9.571 7.041 0.880 -1.8239 2.3966 0.0446 10427TIP3 OH292789 6.413 11.725 8.531 0.3826 0.2389 -0.1011 10427TIP3 H192790 6.336 11.671 8.549 -0.7094 2.0114 0.8387 10427TIP3 H292791 6.392 11.770 8.450 -0.3285 1.9043 0.9453 10428TIP3 OH292792 8.084 5.553 0.385 0.3339 -0.1321 -0.1047 10428TIP3 H192793 8.083 5.600 0.301 -0.0610 1.8705 0.9650 10428TIP3 H292794 8.097 5.462 0.360 3.2933 0.6747 -2.2141 10429TIP3 OH292795 1.776 11.237 0.499 0.3621 -0.7938 0.2673 10429TIP3 H192796 1.684 11.265 0.506 0.0987 -2.0135 2.1291 10429TIP3 H292797 1.775 11.173 0.427 -0.2905 -0.9803 0.4330 10430TIP3 OH292798 5.963 1.923 7.852 -0.5276 0.2472 0.0212 10430TIP3 H192799 5.918 1.844 7.824 0.4579 -0.6989 0.9947 10430TIP3 H292800 6.056 1.902 7.844 -0.2170 0.6952 1.8571 10431TIP3 OH292801 4.770 4.341 1.735 -0.0846 0.0633 0.0133 10431TIP3 H192802 4.674 4.336 1.743 0.0400 -1.0341 1.1295 10431TIP3 H292803 4.795 4.254 1.704 0.8371 -1.0574 3.4953 10432TIP3 OH292804 11.094 5.262 3.880 0.2089 -0.5463 -0.0423 10432TIP3 H192805 11.155 5.332 3.856 1.8412 -1.1256 2.1091 10432TIP3 H292806 11.149 5.192 3.914 -1.4062 -2.7542 -1.6442 10433TIP3 OH292807 3.605 4.499 3.031 0.2135 -0.1722 0.4440 10433TIP3 H192808 3.588 4.569 3.095 1.1947 1.6776 -1.2161 10433TIP3 H292809 3.700 4.496 3.023 0.1804 -1.6166 0.3326 10434TIP3 OH292810 6.493 9.474 2.546 0.1203 0.1060 0.3643 10434TIP3 H192811 6.469 9.555 2.590 0.2056 1.1779 -1.4498 10434TIP3 H292812 6.573 9.496 2.497 -0.2480 -0.8489 -0.7236 10435TIP3 OH292813 11.846 10.121 8.667 0.2973 0.3209 0.4060 10435TIP3 H192814 11.924 10.071 8.694 -0.4863 -2.5330 -2.0394 10435TIP3 H292815 11.835 10.098 8.575 -1.4546 3.4875 -0.2809 10436TIP3 OH292816 1.305 2.055 9.846 0.0500 0.3165 -0.1488 10436TIP3 H192817 1.296 1.996 9.921 -0.7003 0.6098 0.0044 10436TIP3 H292818 1.313 2.142 9.884 -0.1891 0.4526 -0.4066 10437TIP3 OH292819 11.693 10.746 10.663 -0.1004 0.2217 -0.3221 10437TIP3 H192820 11.653 10.746 10.576 -0.4357 -1.0356 -0.1912 10437TIP3 H292821 11.639 10.686 10.715 1.0853 -0.3931 0.2598 10438TIP3 OH292822 8.900 10.508 0.137 0.2271 -0.0099 0.1059 10438TIP3 H192823 8.857 10.590 0.163 1.9088 1.0661 -0.3231 10438TIP3 H292824 8.980 10.537 0.092 0.5544 -1.8949 -0.5997 10439TIP3 OH292825 2.534 3.038 0.776 -0.6517 0.2143 -0.0581 10439TIP3 H192826 2.498 2.961 0.733 -0.4357 0.7583 -1.2624 10439TIP3 H292827 2.479 3.110 0.745 -1.9411 0.3870 2.3633 10440TIP3 OH292828 8.048 5.497 3.566 0.0948 0.0665 -0.4663 10440TIP3 H192829 7.962 5.485 3.525 1.2214 0.0487 -2.9946 10440TIP3 H292830 8.085 5.409 3.570 0.8054 0.3206 -1.3125 10441TIP3 OH292831 9.155 4.223 3.867 -0.0982 0.6233 -0.1587 10441TIP3 H192832 9.198 4.228 3.953 -1.1114 -0.0755 0.4116 10441TIP3 H292833 9.200 4.152 3.822 -1.9835 -1.6564 1.2807 10442TIP3 OH292834 3.168 4.911 2.911 -0.4568 -0.2534 0.1764 10442TIP3 H192835 3.207 4.967 2.843 -0.2299 0.2221 0.6913 10442TIP3 H292836 3.230 4.839 2.920 -0.5629 -0.4002 -0.2247 10443TIP3 OH292837 3.320 8.765 7.160 -0.1057 0.3319 -0.5088 10443TIP3 H192838 3.408 8.727 7.160 -1.1495 -2.2818 0.1328 10443TIP3 H292839 3.301 8.779 7.067 0.0487 -1.5388 -0.8606 10444TIP3 OH292840 2.632 3.075 10.798 0.3204 -0.3707 -0.6721 10444TIP3 H192841 2.670 3.022 10.727 0.8572 -1.3753 0.3336 10444TIP3 H292842 2.706 3.095 10.855 -0.2044 -0.0658 -0.0888 10445TIP3 OH292843 0.401 10.028 2.359 -0.1456 0.3182 -0.5135 10445TIP3 H192844 0.457 10.089 2.310 -1.3264 0.6239 -1.5402 10445TIP3 H292845 0.461 9.960 2.390 1.1699 1.8622 0.4721 10446TIP3 OH292846 5.264 0.069 10.179 -0.7069 0.4231 0.2808 10446TIP3 H192847 5.180 0.100 10.145 -1.2505 -1.3908 -0.1839 10446TIP3 H292848 5.243 0.031 10.264 -0.2004 0.7351 0.5463 10447TIP3 OH292849 9.525 3.731 8.887 -0.0143 -0.1239 0.0175 10447TIP3 H192850 9.471 3.712 8.964 -0.7773 -0.2476 -0.5470 10447TIP3 H292851 9.464 3.736 8.814 0.8142 -0.9978 -0.7639 10448TIP3 OH292852 1.631 1.207 10.795 0.1149 0.4007 -0.0503 10448TIP3 H192853 1.668 1.261 10.726 -3.3796 2.6646 -0.4462 10448TIP3 H292854 1.661 1.247 10.876 1.4860 -0.1538 -0.2701 10449TIP3 OH292855 4.764 10.098 9.439 0.2806 -0.1648 0.2122 10449TIP3 H192856 4.707 10.139 9.504 -0.4428 -1.6102 0.5298 10449TIP3 H292857 4.795 10.018 9.482 2.1825 0.3354 -0.1416 10450TIP3 OH292858 11.486 7.733 7.774 0.3253 -0.4503 -0.8772 10450TIP3 H192859 11.486 7.819 7.815 -1.1157 -0.4215 -0.8828 10450TIP3 H292860 11.529 7.675 7.837 1.8345 0.3421 -1.1162 10451TIP3 OH292861 5.488 10.990 7.881 -0.1635 0.0765 0.2685 10451TIP3 H192862 5.411 10.933 7.879 0.2850 -0.5071 -0.7178 10451TIP3 H292863 5.515 10.999 7.790 -0.1288 1.7608 0.4177 10452TIP3 OH292864 10.398 7.343 6.954 0.1535 -0.8762 0.0555 10452TIP3 H192865 10.363 7.299 6.877 -0.3539 -1.1734 0.4535 10452TIP3 H292866 10.484 7.303 6.967 0.3659 -0.6139 -0.5289 10453TIP3 OH292867 4.900 11.052 1.460 -0.1618 0.2825 -0.1021 10453TIP3 H192868 4.878 10.979 1.517 -2.1051 0.1281 -0.9765 10453TIP3 H292869 4.840 11.122 1.486 -1.6799 -0.0570 -2.4317 10454TIP3 OH292870 0.116 0.577 10.114 -0.6289 0.4292 0.1731 10454TIP3 H192871 0.050 0.510 10.132 -1.6300 1.3319 -0.0260 10454TIP3 H292872 0.156 0.595 10.200 -0.7672 0.0079 0.3275 10455TIP3 OH292873 8.273 6.540 8.466 0.2346 0.0946 -0.0206 10455TIP3 H192874 8.189 6.502 8.438 -0.0920 0.0002 1.0581 10455TIP3 H292875 8.330 6.464 8.481 0.8597 0.1858 -1.7385 10456TIP3 OH292876 5.992 8.249 10.114 -0.2286 -0.1285 -0.3174 10456TIP3 H192877 5.967 8.295 10.034 0.8256 -1.0056 -1.1659 10456TIP3 H292878 5.981 8.315 10.183 -1.1662 0.6309 -1.1617 10457TIP3 OH292879 7.639 8.801 10.391 -0.0713 -0.0837 -0.4047 10457TIP3 H192880 7.688 8.869 10.345 1.1601 -1.4951 -1.2875 10457TIP3 H292881 7.626 8.836 10.479 2.5935 0.4005 -0.1038 10458TIP3 OH292882 10.976 0.112 2.525 0.0696 -0.2228 -0.2558 10458TIP3 H192883 10.937 0.199 2.520 0.9637 0.2066 -0.0994 10458TIP3 H292884 11.048 0.122 2.587 -0.6817 -1.4240 0.8579 10459TIP3 OH292885 4.684 6.799 1.298 -0.0102 0.4403 -0.4458 10459TIP3 H192886 4.654 6.872 1.244 1.8247 3.2749 1.9942 10459TIP3 H292887 4.760 6.763 1.251 -1.5164 -0.6609 -2.1449 10460TIP3 OH292888 10.170 7.752 1.111 0.2370 0.5790 0.2162 10460TIP3 H192889 10.213 7.834 1.132 2.9893 0.9355 -5.0990 10460TIP3 H292890 10.078 7.775 1.098 1.0749 3.2250 -1.9637 10461TIP3 OH292891 3.058 2.874 10.413 0.0322 -0.0352 -0.1980 10461TIP3 H192892 2.986 2.823 10.449 -1.1067 0.9178 -1.0085 10461TIP3 H292893 3.058 2.955 10.464 0.8288 -0.2059 0.0846 10462TIP3 OH292894 0.101 9.276 9.176 0.1480 -0.3012 -0.7612 10462TIP3 H192895 0.128 9.202 9.230 0.5118 0.0365 -0.4800 10462TIP3 H292896 0.181 9.304 9.131 0.2424 0.5877 -0.0619 10463TIP3 OH292897 10.094 0.885 3.159 0.4941 -0.5042 -0.3661 10463TIP3 H192898 10.003 0.885 3.189 0.9306 -0.4256 1.0051 10463TIP3 H292899 10.095 0.825 3.084 -0.4368 -1.4907 0.3841 10464TIP3 OH292900 7.916 5.609 4.083 0.1664 -0.5253 -0.2490 10464TIP3 H192901 7.916 5.538 4.020 1.1652 -0.6172 -0.1680 10464TIP3 H292902 7.942 5.686 4.033 -3.1343 0.3180 -0.8483 10465TIP3 OH292903 10.922 10.615 3.343 -0.3124 0.1436 0.0206 10465TIP3 H192904 10.890 10.658 3.422 1.9038 2.1861 -0.0753 10465TIP3 H292905 11.000 10.665 3.318 1.9618 -3.3541 -0.6771 10466TIP3 OH292906 9.927 3.525 9.679 -0.0270 -1.0619 0.0068 10466TIP3 H192907 10.010 3.557 9.714 0.1153 -2.4409 1.0356 10466TIP3 H292908 9.952 3.465 9.610 -0.1611 -1.4230 0.2703 10467TIP3 OH292909 11.200 4.660 8.776 -0.0024 -0.1049 -0.1911 10467TIP3 H192910 11.132 4.653 8.709 -0.4332 1.5335 0.0111 10467TIP3 H292911 11.282 4.649 8.728 -0.3397 -0.0439 -0.8026 10468TIP3 OH292912 7.806 3.495 2.395 0.0345 -0.3422 -0.4075 10468TIP3 H192913 7.755 3.489 2.476 1.6995 1.0259 0.8319 10468TIP3 H292914 7.822 3.404 2.370 -0.2055 -0.8039 1.0304 10469TIP3 OH292915 1.002 6.090 9.028 0.3692 -0.7630 -0.3088 10469TIP3 H192916 0.998 6.025 9.098 1.3151 -1.4694 -0.8810 10469TIP3 H292917 1.050 6.164 9.067 0.1234 -0.7911 0.0511 10470TIP3 OH292918 9.155 1.111 9.515 -0.0751 0.2497 -0.2577 10470TIP3 H192919 9.069 1.076 9.537 0.7268 -1.3319 0.5780 10470TIP3 H292920 9.145 1.149 9.428 -0.6685 -3.8421 -2.2335 10471TIP3 OH292921 5.800 2.895 9.823 -0.2887 0.0543 0.8893 10471TIP3 H192922 5.864 2.843 9.774 0.8255 0.3312 2.0069 10471TIP3 H292923 5.725 2.836 9.835 0.4182 -0.8463 0.9717 10472TIP3 OH292924 0.376 7.731 2.175 0.0970 0.0534 0.2405 10472TIP3 H192925 0.370 7.811 2.124 1.3472 0.4997 0.7528 10472TIP3 H292926 0.463 7.734 2.214 -0.2106 -1.0731 1.0664 10473TIP3 OH292927 4.890 5.045 7.532 -0.4777 0.2113 0.5120 10473TIP3 H192928 4.821 4.981 7.513 -1.6390 1.3383 0.7479 10473TIP3 H292929 4.848 5.130 7.519 1.6415 1.0042 -2.0437 10474TIP3 OH292930 5.052 4.533 9.128 0.1857 -0.7881 -0.4962 10474TIP3 H192931 5.134 4.486 9.111 -0.0906 -1.1289 -0.8998 10474TIP3 H292932 5.001 4.523 9.048 -0.2511 -0.5766 -0.2494 10475TIP3 OH292933 4.703 9.810 8.342 0.4487 -0.4742 0.0153 10475TIP3 H192934 4.797 9.810 8.322 0.2528 1.9729 -1.2964 10475TIP3 H292935 4.661 9.777 8.262 0.1318 -0.1493 0.0435 10476TIP3 OH292936 9.635 1.714 9.445 -0.0344 -0.0231 -0.3263 10476TIP3 H192937 9.613 1.627 9.477 -1.0451 0.7024 1.0362 10476TIP3 H292938 9.553 1.747 9.406 0.7285 -0.2308 -2.2238 10477TIP3 OH292939 4.810 2.149 9.742 -0.6817 0.0137 0.3855 10477TIP3 H192940 4.816 2.243 9.760 -0.6206 -0.3438 2.4858 10477TIP3 H292941 4.718 2.128 9.759 -0.7011 -0.3085 -0.1120 10478TIP3 OH292942 9.568 6.995 9.825 0.3698 0.2614 0.2676 10478TIP3 H192943 9.568 7.057 9.752 1.1540 -0.4818 -0.3948 10478TIP3 H292944 9.478 6.997 9.858 -0.1436 0.2613 -1.0461 10479TIP3 OH292945 1.375 1.575 8.906 0.6046 0.4953 0.1280 10479TIP3 H192946 1.404 1.569 8.997 1.7531 0.5051 -0.2183 10479TIP3 H292947 1.315 1.649 8.904 0.7152 0.6071 0.8418 10480TIP3 OH292948 2.844 9.346 8.255 -0.3883 0.8264 0.2003 10480TIP3 H192949 2.882 9.433 8.248 0.0520 0.7614 1.4369 10480TIP3 H292950 2.753 9.357 8.228 -0.5307 1.8285 1.0260 10481TIP3 OH292951 2.186 9.678 8.594 0.2964 -0.2726 0.1933 10481TIP3 H192952 2.177 9.717 8.681 -0.2606 0.0139 0.0123 10481TIP3 H292953 2.110 9.710 8.545 -0.0238 -1.3387 -0.0508 10482TIP3 OH292954 2.682 7.592 8.574 0.1366 -0.3585 -0.2148 10482TIP3 H192955 2.700 7.649 8.649 -1.3891 1.0432 -0.8480 10482TIP3 H292956 2.663 7.507 8.613 -2.3078 0.7288 1.2252 10483TIP3 OH292957 0.836 6.457 10.036 -0.1230 0.2647 0.1188 10483TIP3 H192958 0.789 6.465 10.118 -1.6596 -0.3987 -0.6549 10483TIP3 H292959 0.822 6.365 10.009 -0.8503 0.8086 -1.5389 10484TIP3 OH292960 11.414 4.067 2.238 0.0658 -0.3231 0.0084 10484TIP3 H192961 11.484 4.004 2.255 1.3292 0.5493 -1.6210 10484TIP3 H292962 11.420 4.129 2.310 1.2918 -0.0228 -0.3238 10485TIP3 OH292963 5.208 11.697 2.991 0.3088 -0.5213 0.3996 10485TIP3 H192964 5.132 11.718 3.045 -0.7871 -1.5144 -0.6953 10485TIP3 H292965 5.229 11.606 3.013 1.3629 -0.1868 0.8656 10486TIP3 OH292966 4.860 11.894 8.930 -0.0811 0.5810 0.3994 10486TIP3 H192967 4.891 11.880 9.019 0.7513 -0.0748 0.0281 10486TIP3 H292968 4.899 11.978 8.904 0.6941 0.1830 0.2413 10487TIP3 OH292969 4.888 0.083 1.164 -0.2554 -0.1075 0.1735 10487TIP3 H192970 4.852 0.152 1.219 -1.9310 -0.2183 -0.7358 10487TIP3 H292971 4.866 0.002 1.208 -1.3295 -0.1823 -0.4614 10488TIP3 OH292972 4.540 3.994 1.711 -0.1090 0.0500 -0.6812 10488TIP3 H192973 4.631 4.018 1.730 -0.3460 -0.0210 0.6219 10488TIP3 H292974 4.519 4.043 1.632 -0.4554 4.0635 1.5900 10489TIP3 OH292975 3.104 0.025 7.788 0.3923 0.2122 0.3633 10489TIP3 H192976 3.053 12.114 7.804 0.9841 -0.1977 0.2795 10489TIP3 H292977 3.103 0.035 7.693 -0.3462 0.7642 0.4196 10490TIP3 OH292978 5.960 0.564 0.527 -0.0757 0.3533 -0.2170 10490TIP3 H192979 6.027 0.619 0.487 0.9681 0.0260 0.9926 10490TIP3 H292980 5.954 0.596 0.617 -1.7580 0.5419 -0.3614 10491TIP3 OH292981 3.250 9.372 0.997 -0.3056 0.0580 -0.0304 10491TIP3 H192982 3.255 9.401 1.089 1.1703 -0.1239 -0.0188 10491TIP3 H292983 3.328 9.317 0.986 -0.6143 -0.1348 -1.3266 10492TIP3 OH292984 3.407 1.471 8.808 0.3304 0.3192 -0.2539 10492TIP3 H192985 3.473 1.420 8.760 0.9282 2.1062 -1.4085 10492TIP3 H292986 3.392 1.548 8.754 -0.1569 1.6497 1.6829 10493TIP3 OH292987 4.952 8.050 8.336 -0.7511 0.0840 -0.3462 10493TIP3 H192988 4.913 8.056 8.249 0.5861 1.0103 -0.9139 10493TIP3 H292989 4.881 8.072 8.396 -1.1033 1.8338 -1.3425 10494TIP3 OH292990 3.244 5.895 9.712 0.5346 -0.0249 -0.3625 10494TIP3 H192991 3.267 5.987 9.703 0.5108 -0.0370 -0.5426 10494TIP3 H292992 3.165 5.896 9.766 -1.6507 0.3320 -3.3099 10495TIP3 OH292993 6.264 2.272 0.564 0.3439 -0.7565 -0.0590 10495TIP3 H192994 6.284 2.179 0.574 0.8453 -0.5560 1.0011 10495TIP3 H292995 6.338 2.308 0.516 0.0610 -0.9303 -0.6342 10496TIP3 OH292996 8.491 0.473 2.947 0.1939 0.3667 -0.2227 10496TIP3 H192997 8.536 0.504 2.868 -1.1403 0.0995 -1.1147 10496TIP3 H292998 8.465 0.553 2.993 3.2547 0.6029 1.3988 10497TIP3 OH292999 0.446 0.900 1.901 -0.2617 0.0676 0.2072 10497TIP3 H193000 0.367 0.923 1.852 -0.7460 -1.1292 0.3943 10497TIP3 H293001 0.513 0.891 1.834 -0.6093 -0.2539 -0.1062 10498TIP3 OH293002 4.425 5.977 9.991 0.4789 0.4902 -0.1489 10498TIP3 H193003 4.495 6.036 9.963 0.9911 0.3311 0.7701 10498TIP3 H293004 4.451 5.948 10.078 0.8541 -2.0297 -1.0092 10499TIP3 OH293005 3.000 7.613 2.844 0.6773 -0.0308 0.6384 10499TIP3 H193006 2.976 7.633 2.935 3.7906 1.5034 1.2967 10499TIP3 H293007 2.953 7.678 2.792 -0.1972 -0.1309 1.2831 10500TIP3 OH293008 9.226 2.948 0.565 0.9276 -0.0109 0.3982 10500TIP3 H193009 9.157 3.009 0.539 -0.2304 -1.5392 -0.2765 10500TIP3 H293010 9.209 2.930 0.658 1.4675 0.8909 0.6881 10501TIP3 OH293011 8.252 8.061 10.697 -0.2138 -0.1360 -0.2252 10501TIP3 H193012 8.241 7.969 10.723 0.0353 -0.1544 -0.1793 10501TIP3 H293013 8.171 8.082 10.650 -1.1474 0.2218 1.4853 10502TIP3 OH293014 1.930 2.691 0.575 -0.9016 0.7080 -0.2109 10502TIP3 H193015 1.943 2.703 0.669 -0.6216 1.3422 -0.3301 10502TIP3 H293016 1.847 2.735 0.556 -0.8383 0.7889 -0.3029 10503TIP3 OH293017 3.653 6.275 1.738 -0.0006 0.2760 -0.3241 10503TIP3 H193018 3.710 6.339 1.781 -0.1670 -0.6740 1.4149 10503TIP3 H293019 3.684 6.190 1.769 0.0968 -0.5116 -2.4407 10504TIP3 OH293020 2.438 3.085 9.608 0.7364 -0.9257 -0.2907 10504TIP3 H193021 2.452 3.062 9.517 -0.6523 0.6873 -0.9694 10504TIP3 H293022 2.360 3.142 9.607 0.7900 -0.7245 1.8642 10505TIP3 OH293023 9.510 7.645 2.462 -0.0215 -0.0160 -0.0114 10505TIP3 H193024 9.422 7.618 2.488 0.4728 -1.3502 0.3212 10505TIP3 H293025 9.567 7.615 2.534 0.3392 4.0301 1.6674 10506TIP3 OH293026 4.413 10.480 3.998 -0.2771 -0.0988 0.2846 10506TIP3 H193027 4.458 10.396 4.009 0.6747 0.1356 -1.5594 10506TIP3 H293028 4.476 10.546 4.026 -0.5499 0.0779 0.4924 10507TIP3 OH293029 9.386 4.568 2.420 0.0196 -0.5210 0.2037 10507TIP3 H193030 9.371 4.633 2.489 0.5098 -0.1150 -0.0637 10507TIP3 H293031 9.315 4.584 2.358 0.3049 -0.0330 -0.0063 10508TIP3 OH293032 6.603 9.687 10.553 -0.4143 -0.0484 0.0552 10508TIP3 H193033 6.671 9.744 10.518 -0.1247 -0.8739 -0.7615 10508TIP3 H293034 6.524 9.742 10.554 0.2903 1.0172 1.3170 10509TIP3 OH293035 5.302 4.708 8.272 0.0003 -0.4099 -0.2061 10509TIP3 H193036 5.271 4.755 8.350 -2.1263 0.0144 -1.2437 10509TIP3 H293037 5.397 4.724 8.271 -0.1281 0.7634 1.5076 10510TIP3 OH293038 6.282 8.687 0.804 -0.7124 0.0723 0.1391 10510TIP3 H193039 6.357 8.671 0.861 0.3045 -2.1421 -1.6437 10510TIP3 H293040 6.217 8.622 0.833 -0.0730 -1.2803 -1.2968 10511TIP3 OH293041 0.483 10.463 9.132 0.0514 0.0247 0.1644 10511TIP3 H193042 0.393 10.453 9.163 0.2027 -0.2792 0.5093 10511TIP3 H293043 0.519 10.534 9.186 -0.2788 0.8133 -0.6387 10512TIP3 OH293044 7.584 7.033 7.236 -0.5010 -0.4552 0.3957 10512TIP3 H193045 7.580 6.950 7.188 -0.8425 0.0901 -0.5461 10512TIP3 H293046 7.499 7.039 7.280 -0.0051 -1.1895 1.5030 10513TIP3 OH293047 9.714 2.593 10.277 -0.1707 -0.6750 0.2160 10513TIP3 H193048 9.693 2.564 10.189 -1.7761 1.0381 -0.0108 10513TIP3 H293049 9.746 2.683 10.267 0.8357 -0.8808 1.2707 10514TIP3 OH293050 7.251 5.010 1.874 -0.2798 0.0351 0.8822 10514TIP3 H193051 7.320 5.051 1.926 1.2994 1.5863 -2.1537 10514TIP3 H293052 7.282 4.921 1.859 -1.0796 -0.6531 3.0212 10515TIP3 OH293053 10.754 2.554 1.557 0.5560 0.0572 0.4915 10515TIP3 H193054 10.767 2.519 1.468 0.4558 -0.1288 0.5503 10515TIP3 H293055 10.736 2.647 1.543 1.4745 0.2251 0.3737 10516TIP3 OH293056 4.353 9.223 6.954 -0.2340 0.5303 -0.1721 10516TIP3 H193057 4.283 9.219 6.889 1.3686 -1.4694 -1.9261 10516TIP3 H293058 4.398 9.305 6.936 0.2131 -0.0202 -1.6587 10517TIP3 OH293059 10.614 7.179 10.748 -0.1623 -0.3173 0.3080 10517TIP3 H193060 10.591 7.207 10.659 2.1521 -0.3307 -0.3473 10517TIP3 H293061 10.596 7.256 10.803 -0.8998 -0.0610 -0.2794 10518TIP3 OH293062 4.973 9.916 8.738 -0.1752 0.3665 0.2656 10518TIP3 H193063 4.887 9.955 8.756 0.4038 1.7144 0.2026 10518TIP3 H293064 5.018 9.915 8.822 0.1843 0.7844 0.0832 10519TIP3 OH293065 10.963 8.654 8.496 0.4687 0.0769 -0.3312 10519TIP3 H193066 10.868 8.656 8.493 0.2096 -2.3946 2.0085 10519TIP3 H293067 10.986 8.708 8.571 0.9767 0.9158 -1.0699 10520TIP3 OH293068 5.175 0.930 10.986 0.8329 0.2068 0.3364 10520TIP3 H193069 5.113 1.001 10.973 0.8121 0.3696 1.2504 10520TIP3 H293070 5.257 0.962 10.948 0.3140 -0.1329 -1.1564 10521TIP3 OH293071 5.785 2.547 10.489 -0.2742 0.2660 0.2136 10521TIP3 H193072 5.715 2.594 10.443 0.3663 0.8887 -0.1369 10521TIP3 H293073 5.798 2.596 10.570 -1.4215 -0.8468 1.1237 10522TIP3 OH293074 7.732 2.157 2.946 0.1221 0.0990 0.2146 10522TIP3 H193075 7.732 2.074 2.898 -1.9067 0.9154 -1.3850 10522TIP3 H293076 7.645 2.160 2.987 -0.0212 1.5974 -0.1383 10523TIP3 OH293077 9.530 5.873 8.375 0.0520 -0.2020 0.5610 10523TIP3 H193078 9.558 5.917 8.295 0.4058 -0.6896 0.4082 10523TIP3 H293079 9.518 5.943 8.439 -0.9196 0.2718 -0.1149 10524TIP3 OH293080 4.935 1.049 10.558 -0.4647 0.2275 -0.9635 10524TIP3 H193081 5.001 1.110 10.526 -1.2376 1.0503 -1.0199 10524TIP3 H293082 4.858 1.066 10.504 -1.6190 1.2544 0.8733 10525TIP3 OH293083 4.407 2.507 2.041 -0.2751 0.1740 -0.3538 10525TIP3 H193084 4.324 2.460 2.030 -0.9177 1.0801 0.5131 10525TIP3 H293085 4.473 2.448 2.002 -1.3098 -0.5514 -1.0703 10526TIP3 OH293086 3.593 5.233 1.754 -0.3430 -0.1589 -0.0931 10526TIP3 H193087 3.571 5.158 1.699 -2.7178 0.9136 -0.7423 10526TIP3 H293088 3.612 5.195 1.839 -3.4797 -1.4509 0.1581 10527TIP3 OH293089 11.154 10.431 8.421 -0.8189 0.3553 -0.1516 10527TIP3 H193090 11.135 10.338 8.431 1.0289 -0.0327 -0.0761 10527TIP3 H293091 11.097 10.459 8.348 0.4104 -1.4104 -1.8919 10528TIP3 OH293092 3.629 6.847 10.987 0.0392 -0.8351 -0.0761 10528TIP3 H193093 3.720 6.842 11.018 -0.0776 -0.3315 0.3736 10528TIP3 H293094 3.613 6.763 10.945 0.4916 -1.2071 0.4841 10529TIP3 OH293095 0.769 6.827 0.057 0.1273 0.0463 0.0534 10529TIP3 H193096 0.761 6.893 11.056 0.6505 0.2690 0.1975 10529TIP3 H293097 0.817 6.871 0.127 -2.3882 0.5628 1.5531 10530TIP3 OH293098 11.135 4.782 1.804 -0.0731 0.0361 0.2186 10530TIP3 H193099 11.148 4.763 1.897 -1.1174 2.0701 0.8349 10530TIP3 H293100 11.220 4.814 1.774 -0.0543 0.5125 0.7778 10531TIP3 OH293101 3.022 7.434 8.052 0.4662 -0.3314 0.3521 10531TIP3 H193102 2.928 7.421 8.062 0.4449 1.1182 3.1165 10531TIP3 H293103 3.031 7.522 8.016 0.7515 -0.4274 0.1842 10532TIP3 OH293104 3.789 5.421 1.341 0.2026 0.1349 0.0189 10532TIP3 H193105 3.883 5.435 1.353 0.2503 -0.1821 0.0250 10532TIP3 H293106 3.766 5.358 1.409 0.1324 -0.3648 -0.4640 10533TIP3 OH293107 10.163 0.976 2.807 0.1545 0.1720 -0.3041 10533TIP3 H193108 10.125 0.907 2.862 0.7326 0.4362 0.4365 10533TIP3 H293109 10.087 1.021 2.771 -0.2878 -1.8608 -2.1617 10534TIP3 OH293110 9.067 1.224 0.357 -0.1540 -0.3732 -0.4282 10534TIP3 H193111 9.011 1.282 0.305 -2.2351 1.0891 3.1190 10534TIP3 H293112 9.022 1.140 0.355 -0.2014 -0.3397 -0.9732 10535TIP3 OH293113 8.650 0.779 9.318 0.0202 0.0962 -0.0670 10535TIP3 H193114 8.570 0.828 9.337 0.0101 -0.0505 0.2849 10535TIP3 H293115 8.652 0.710 9.384 -0.0043 -0.4239 -0.6023 10536TIP3 OH293116 1.089 12.107 1.181 -0.0156 -0.0487 -0.7232 10536TIP3 H193117 1.081 0.009 1.115 -1.4998 -0.1889 -0.7234 10536TIP3 H293118 1.151 12.142 1.245 -0.6071 1.2116 -0.8104 10537TIP3 OH293119 1.649 10.586 3.236 -0.0450 0.4642 0.0147 10537TIP3 H193120 1.649 10.616 3.327 2.3836 1.9979 -0.3987 10537TIP3 H293121 1.584 10.516 3.234 0.4703 -0.2665 3.1427 10538TIP3 OH293122 11.466 2.361 10.179 -0.5459 -0.4098 -0.2239 10538TIP3 H193123 11.404 2.395 10.115 -0.6318 0.3320 0.2325 10538TIP3 H293124 11.521 2.436 10.201 0.4980 -1.0553 -0.5944 10539TIP3 OH293125 4.617 11.299 0.508 -0.3468 -0.0803 0.2580 10539TIP3 H193126 4.642 11.226 0.453 -1.9101 -0.6797 0.3023 10539TIP3 H293127 4.664 11.285 0.590 0.8841 0.0533 -0.4026 10540TIP3 OH293128 2.709 1.974 7.530 0.1551 0.5754 -0.2843 10540TIP3 H193129 2.772 1.994 7.599 -0.1546 -1.2746 0.5966 10540TIP3 H293130 2.626 2.010 7.563 -0.4216 -2.0184 1.3310 10541TIP3 OH293131 0.509 6.136 8.516 -0.4970 -0.1239 -0.4933 10541TIP3 H193132 0.549 6.131 8.603 -0.9597 -1.1891 -0.3283 10541TIP3 H293133 0.419 6.164 8.534 -0.7251 -0.7925 -0.5838 10542TIP3 OH293134 8.994 9.106 8.998 0.0680 0.2923 0.2827 10542TIP3 H193135 8.994 9.130 8.905 1.1681 -0.6708 0.0062 10542TIP3 H293136 8.902 9.116 9.025 -0.4042 -0.0632 -1.0832 10543TIP3 OH293137 7.818 3.198 8.308 0.1810 -0.3210 0.0580 10543TIP3 H193138 7.796 3.107 8.289 1.3556 -0.0354 -3.1790 10543TIP3 H293139 7.747 3.248 8.270 0.0511 0.1908 0.9407 10544TIP3 OH293140 0.862 4.876 2.297 0.4314 0.4070 0.2088 10544TIP3 H193141 0.919 4.937 2.343 -0.2166 0.3314 1.1329 10544TIP3 H293142 0.922 4.821 2.247 0.9864 3.1271 -2.4432 10545TIP3 OH293143 7.340 4.635 1.617 -0.3955 -0.2277 0.5513 10545TIP3 H193144 7.271 4.676 1.566 -0.2101 0.2220 0.6564 10545TIP3 H293145 7.419 4.646 1.564 -0.4680 -1.1228 0.2266 10546TIP3 OH293146 3.904 10.517 8.372 0.1556 0.2720 -0.7199 10546TIP3 H193147 3.823 10.544 8.329 0.5675 -0.1156 -1.7750 10546TIP3 H293148 3.908 10.422 8.359 0.7789 0.2868 -0.6941 10547TIP3 OH293149 3.600 11.558 0.938 -0.1450 -0.1782 0.1076 10547TIP3 H193150 3.530 11.519 0.884 -0.8318 -0.1310 0.9344 10547TIP3 H293151 3.668 11.581 0.875 -0.9866 0.0300 -0.7686 10548TIP3 OH293152 0.909 5.833 11.057 0.3175 0.4683 0.5768 10548TIP3 H193153 0.837 5.777 11.028 -0.3431 1.9205 -0.7215 10548TIP3 H293154 0.885 5.858 0.079 -1.8253 2.3690 -0.3987 10549TIP3 OH293155 6.314 7.962 0.297 -0.4605 0.1947 -0.2176 10549TIP3 H193156 6.332 7.931 0.208 0.8550 0.4991 -0.0743 10549TIP3 H293157 6.356 7.899 0.354 -1.2336 0.0437 0.2102 10550TIP3 OH293158 4.069 6.115 10.196 0.1647 0.1030 0.4663 10550TIP3 H193159 4.009 6.102 10.122 1.7855 -1.7973 -0.6221 10550TIP3 H293160 4.012 6.120 10.272 -1.4951 0.7558 -0.7577 10551TIP3 OH293161 0.128 1.597 0.814 -0.0064 0.0908 -0.2365 10551TIP3 H193162 0.166 1.510 0.801 -0.2851 -0.1882 0.7209 10551TIP3 H293163 0.182 1.655 0.760 0.6057 -0.5735 -0.3608 10552TIP3 OH293164 8.163 6.933 0.136 0.0980 -0.0982 -0.1120 10552TIP3 H193165 8.206 7.012 0.168 -0.5379 0.6203 -0.9930 10552TIP3 H293166 8.080 6.930 0.183 -0.7591 0.8620 -1.5127 10553TIP3 OH293167 11.755 10.018 2.119 -0.4163 0.4626 -0.1111 10553TIP3 H193168 11.816 10.070 2.172 -0.5567 1.0565 -0.5390 10553TIP3 H293169 11.712 9.961 2.183 0.9713 -0.3617 0.1423 10554TIP3 OH293170 2.175 1.969 3.717 -0.2380 0.0116 0.1989 10554TIP3 H193171 2.151 2.058 3.742 -0.9785 0.0743 -0.7092 10554TIP3 H293172 2.231 1.979 3.640 -0.8221 -0.3264 -0.2778 10555TIP3 OH293173 2.477 1.375 10.436 -0.5027 0.3211 -0.0227 10555TIP3 H193174 2.413 1.433 10.477 0.6077 0.8935 0.9692 10555TIP3 H293175 2.427 1.298 10.411 -1.8457 1.3245 -0.5546 10556TIP3 OH293176 4.630 11.874 10.859 -0.0586 -0.2953 -0.5106 10556TIP3 H193177 4.558 11.848 10.802 0.4596 -0.7870 -0.9452 10556TIP3 H293178 4.619 11.821 10.938 -0.1902 -0.3466 -0.5632 10557TIP3 OH293179 0.786 11.937 9.224 0.5055 0.6808 -0.2917 10557TIP3 H193180 0.858 11.929 9.161 0.2585 -0.2552 -0.4617 10557TIP3 H293181 0.780 12.032 9.241 1.1595 0.8577 -0.9843 10558TIP3 OH293182 5.311 7.152 1.009 0.5054 -0.0384 -0.3688 10558TIP3 H193183 5.268 7.116 1.087 0.1786 1.3277 0.1198 10558TIP3 H293184 5.363 7.080 0.975 0.2780 -0.8144 0.8464 10559TIP3 OH293185 1.027 11.459 7.806 -0.3319 0.5046 -0.4710 10559TIP3 H193186 1.074 11.542 7.792 -0.0920 0.1686 -1.8003 10559TIP3 H293187 0.957 11.460 7.742 0.3803 -0.8245 -1.3200 10560TIP3 OH293188 9.396 5.472 7.532 0.4035 0.1222 0.5763 10560TIP3 H193189 9.477 5.432 7.501 0.3382 1.1840 -1.1065 10560TIP3 H293190 9.352 5.502 7.452 -0.5189 1.6750 1.6133 10561TIP3 OH293191 8.010 6.763 1.060 -0.1883 0.2767 0.0688 10561TIP3 H193192 7.923 6.728 1.042 -1.3060 0.3986 4.1444 10561TIP3 H293193 7.996 6.857 1.072 -0.1736 -0.0054 3.2177 10562TIP3 OH293194 8.883 2.894 3.718 -0.4696 0.3090 0.0698 10562TIP3 H193195 8.973 2.877 3.745 -0.7688 -2.6466 -0.4352 10562TIP3 H293196 8.838 2.811 3.731 -3.4925 1.9983 1.4242 10563TIP3 OH293197 3.695 7.354 3.029 0.7341 0.4895 -0.0038 10563TIP3 H193198 3.681 7.443 2.995 -0.0048 0.0136 -1.0085 10563TIP3 H293199 3.669 7.297 2.957 -0.7860 -0.5728 1.3197 10564TIP3 OH293200 9.006 10.359 1.322 0.2330 0.0146 0.3536 10564TIP3 H193201 9.005 10.264 1.309 1.5023 0.0957 -0.4817 10564TIP3 H293202 9.069 10.392 1.257 1.7085 1.1852 2.2806 10565TIP3 OH293203 6.757 2.931 3.109 -0.2080 -0.2052 -0.1898 10565TIP3 H193204 6.828 2.873 3.134 -1.3704 -0.6608 2.3399 10565TIP3 H293205 6.763 2.937 3.013 2.0255 -1.7234 -0.2005 10566TIP3 OH293206 5.502 9.174 0.572 -0.4528 0.2053 -0.1436 10566TIP3 H193207 5.555 9.205 0.645 1.0450 -1.3343 -0.5100 10566TIP3 H293208 5.556 9.191 0.494 -1.5239 0.7628 -0.7873 10567TIP3 OH293209 4.118 7.297 2.880 0.0990 -0.4969 0.4467 10567TIP3 H193210 4.035 7.252 2.865 0.3030 -0.9571 0.7131 10567TIP3 H293211 4.180 7.251 2.823 0.3745 -0.7574 0.9579 10568TIP3 OH293212 3.089 5.338 9.088 0.1021 -0.0608 -0.1599 10568TIP3 H193213 3.057 5.278 9.020 2.5416 0.8945 -2.3297 10568TIP3 H293214 3.080 5.289 9.170 -0.3638 -2.3748 -1.5076 10569TIP3 OH293215 3.489 9.110 2.622 0.0097 -0.0617 0.1838 10569TIP3 H193216 3.425 9.179 2.608 -0.1485 -0.4622 -1.1544 10569TIP3 H293217 3.499 9.106 2.717 -0.7874 1.0528 0.3304 10570TIP3 OH293218 1.851 11.384 9.896 -0.3587 -0.4741 -0.1150 10570TIP3 H193219 1.767 11.342 9.878 -0.0263 -0.3090 -2.2960 10570TIP3 H293220 1.834 11.477 9.880 -0.0960 -0.2548 0.8273 10571TIP3 OH293221 5.757 1.876 3.565 0.2393 0.1572 -0.5651 10571TIP3 H193222 5.725 1.872 3.475 -2.0824 1.7367 0.0961 10571TIP3 H293223 5.708 1.947 3.605 1.0939 -0.5829 2.0076 10572TIP3 OH293224 6.610 0.696 1.216 0.2833 0.2794 -0.2004 10572TIP3 H193225 6.670 0.723 1.286 -1.2481 0.2559 1.2036 10572TIP3 H293226 6.541 0.761 1.218 -0.4819 -0.4950 -0.7593 10573TIP3 OH293227 0.952 11.340 10.913 -0.0647 -0.3876 -0.7180 10573TIP3 H193228 0.877 11.397 10.896 0.1695 -0.0978 -0.7775 10573TIP3 H293229 0.963 11.342 11.008 0.2296 0.0326 -0.7593 10574TIP3 OH293230 7.941 10.258 3.239 -0.0468 0.0141 0.7584 10574TIP3 H193231 8.022 10.280 3.286 0.4110 0.4152 -0.1857 10574TIP3 H293232 7.872 10.267 3.304 0.7315 -0.9974 1.7709 10575TIP3 OH293233 3.463 3.557 10.868 -0.3788 0.1886 -0.3129 10575TIP3 H193234 3.401 3.597 10.929 0.0474 -0.1725 0.3825 10575TIP3 H293235 3.466 3.465 10.895 0.0771 0.0999 -0.6616 10576TIP3 OH293236 8.102 8.800 8.558 -0.2217 0.3051 -0.4222 10576TIP3 H193237 8.065 8.797 8.647 -1.9423 -0.9827 -1.1135 10576TIP3 H293238 8.045 8.861 8.511 0.2202 0.3926 -0.8510 10577TIP3 OH293239 6.790 5.863 9.952 -0.5090 0.6079 0.1233 10577TIP3 H193240 6.718 5.892 9.896 0.2013 -1.6134 -2.1651 10577TIP3 H293241 6.750 5.800 10.011 -0.6855 0.3552 -0.2583 10578TIP3 OH293242 0.289 0.535 3.023 0.6106 -0.1831 0.3697 10578TIP3 H193243 0.326 0.602 2.965 1.2693 0.4667 1.5076 10578TIP3 H293244 0.289 0.456 2.970 -0.5265 0.7639 -1.1463 10579TIP3 OH293245 5.455 2.656 10.939 0.2287 0.7273 -0.0844 10579TIP3 H193246 5.504 2.722 10.987 -1.1414 1.2350 0.6662 10579TIP3 H293247 5.464 2.576 10.991 -0.0956 0.9278 0.2823 10580TIP3 OH293248 9.684 1.408 1.720 0.1388 0.5025 -0.3540 10580TIP3 H193249 9.731 1.485 1.690 -0.4584 0.2213 -2.1534 10580TIP3 H293250 9.636 1.377 1.643 -2.3697 0.3236 1.1492 10581TIP3 OH293251 0.135 8.043 1.259 0.0967 -0.2542 0.1180 10581TIP3 H193252 0.052 8.088 1.242 -0.4306 -1.2166 0.1051 10581TIP3 H293253 0.143 8.042 1.354 0.8685 1.2046 0.0910 10582TIP3 OH293254 5.752 6.698 3.445 0.2064 0.4911 0.2546 10582TIP3 H193255 5.771 6.759 3.374 2.7811 0.5765 0.9111 10582TIP3 H293256 5.758 6.611 3.405 0.6200 0.5686 0.1452 10583TIP3 OH293257 10.423 4.357 2.244 -0.3106 0.1958 -0.3809 10583TIP3 H193258 10.380 4.433 2.206 1.0582 -0.3183 -3.2476 10583TIP3 H293259 10.385 4.282 2.198 -0.2912 -0.7415 1.0498 10584TIP3 OH293260 6.155 0.755 0.651 -0.0347 0.5559 -0.2065 10584TIP3 H193261 6.203 0.701 0.588 -1.0410 -0.4669 -0.1202 10584TIP3 H293262 6.218 0.822 0.677 1.4370 -0.8618 0.0671 10585TIP3 OH293263 11.796 3.563 2.759 0.2582 0.3472 0.0327 10585TIP3 H193264 11.712 3.538 2.797 -0.1464 -0.0326 -1.0717 10585TIP3 H293265 11.784 3.655 2.734 0.5320 0.6029 0.8149 10586TIP3 OH293266 0.027 0.028 10.118 0.6459 0.3313 0.1361 10586TIP3 H193267 0.041 12.103 10.100 1.0312 0.4170 -0.0267 10586TIP3 H293268 12.122 0.030 10.179 0.5185 -0.0693 0.0014 10587TIP3 OH293269 0.318 0.680 2.573 -0.2001 -0.1804 -0.1424 10587TIP3 H193270 0.276 0.607 2.619 1.2204 -0.0961 1.3825 10587TIP3 H293271 0.295 0.757 2.626 0.3703 0.1174 -0.3259 10588TIP3 OH293272 8.556 2.110 0.538 -0.3658 0.2166 -0.0404 10588TIP3 H193273 8.640 2.099 0.581 -0.7656 -2.9053 0.1747 10588TIP3 H293274 8.493 2.120 0.609 -0.4757 -0.1109 -0.0908 10589TIP3 OH293275 2.997 8.665 3.561 0.2190 -0.2931 -0.0248 10589TIP3 H193276 2.962 8.626 3.641 -0.9572 -0.9829 -0.8352 10589TIP3 H293277 2.959 8.753 3.560 0.2851 -0.2601 0.1986 10590TIP3 OH293278 7.914 10.791 2.459 0.1016 0.3091 -0.1948 10590TIP3 H193279 7.973 10.727 2.420 1.6249 1.3187 0.4016 10590TIP3 H293280 7.963 10.831 2.530 -2.0883 -0.4159 1.8673 10591TIP3 OH293281 7.187 11.865 3.417 -0.3892 -0.0165 -1.0277 10591TIP3 H193282 7.155 11.906 3.497 -1.7831 -2.2622 -0.3390 10591TIP3 H293283 7.282 11.863 3.427 -0.6086 -1.8518 1.4980 10592TIP3 OH293284 10.032 3.619 10.882 -0.3962 0.1152 0.4297 10592TIP3 H193285 10.045 3.709 10.912 -1.5314 0.2059 0.7150 10592TIP3 H293286 10.113 3.597 10.836 0.2366 0.9742 1.1011 10593TIP3 OH293287 1.075 9.144 0.292 -0.2590 0.5491 0.4100 10593TIP3 H193288 1.013 9.201 0.338 0.2588 2.3710 -1.0088 10593TIP3 H293289 1.034 9.129 0.207 -0.0163 -0.5728 0.4814 10594TIP3 OH293290 3.838 10.264 7.774 -0.1937 -0.3200 0.1752 10594TIP3 H193291 3.812 10.287 7.864 -0.8513 0.2612 -0.1517 10594TIP3 H293292 3.815 10.172 7.765 0.8781 -0.6890 0.9499 10595TIP3 OH293293 0.798 11.365 9.920 0.1606 -0.2871 0.1283 10595TIP3 H193294 0.864 11.314 9.872 0.4598 0.2776 -0.0689 10595TIP3 H293295 0.835 11.376 10.007 0.2703 -0.0856 0.0573 10596TIP3 OH293296 9.195 4.332 10.744 0.5135 0.5038 -0.1912 10596TIP3 H193297 9.286 4.302 10.742 0.4231 0.2648 -0.8885 10596TIP3 H293298 9.182 4.377 10.661 -0.0793 0.3277 -0.1991 10597TIP3 OH293299 10.678 4.292 0.966 0.3611 0.5724 -0.0019 10597TIP3 H193300 10.658 4.381 0.939 1.5178 1.0682 0.7001 10597TIP3 H293301 10.736 4.258 0.898 -1.0176 -0.0904 -0.8904 10598TIP3 OH293302 3.094 9.310 3.534 -0.3308 -0.2840 0.0205 10598TIP3 H193303 3.040 9.381 3.568 -0.3246 -0.7396 0.9917 10598TIP3 H293304 3.177 9.318 3.581 0.6434 0.6710 -1.7505 10599TIP3 OH293305 5.343 6.516 0.600 -0.2947 -0.5142 0.0111 10599TIP3 H193306 5.332 6.430 0.641 -1.5873 -1.2564 -1.7710 10599TIP3 H293307 5.349 6.497 0.506 0.7588 1.2494 -0.3181 10600TIP3 OH293308 4.515 6.724 8.262 0.2974 0.1452 0.4374 10600TIP3 H193309 4.589 6.754 8.209 -0.6995 0.8444 -0.5891 10600TIP3 H293310 4.440 6.774 8.230 -1.2657 -2.7371 -0.6841 10601TIP3 OH293311 6.785 4.483 3.127 0.5846 0.4581 -0.3933 10601TIP3 H193312 6.840 4.405 3.141 -0.4177 -0.3984 -1.0553 10601TIP3 H293313 6.731 4.460 3.051 -2.0629 0.4601 1.3683 10602TIP3 OH293314 4.715 8.781 2.585 -0.2319 0.5493 -0.4243 10602TIP3 H193315 4.771 8.807 2.658 -1.1793 -2.3387 1.5078 10602TIP3 H293316 4.758 8.705 2.546 -0.2836 1.4088 -2.2823 10603TIP3 OH293317 6.360 10.611 2.905 -0.2973 0.1104 0.5162 10603TIP3 H193318 6.350 10.520 2.930 -1.7656 -0.0813 -0.6463 10603TIP3 H293319 6.298 10.624 2.834 -1.2945 2.4400 1.6918 10604TIP3 OH293320 8.618 0.352 1.354 0.3839 0.2824 -0.1042 10604TIP3 H193321 8.661 0.417 1.410 1.3683 -1.1948 0.9206 10604TIP3 H293322 8.542 0.398 1.319 1.1799 2.0664 0.3692 10605TIP3 OH293323 9.125 6.445 10.238 -0.0695 0.1561 0.3248 10605TIP3 H193324 9.044 6.409 10.273 -0.1844 1.0332 0.9961 10605TIP3 H293325 9.194 6.393 10.280 -0.2309 0.6948 1.2845 10606TIP3 OH293326 11.758 11.764 6.828 0.1871 0.1546 -0.2219 10606TIP3 H193327 11.729 11.842 6.781 -1.3135 -1.1463 -1.5521 10606TIP3 H293328 11.681 11.708 6.833 1.6088 -1.9765 -0.8314 10607TIP3 OH293329 9.209 11.303 10.879 -0.7755 -0.1804 -0.2157 10607TIP3 H193330 9.237 11.228 10.932 0.9072 1.0868 0.8096 10607TIP3 H293331 9.266 11.300 10.802 0.0564 0.6092 0.3463 10608TIP3 OH293332 5.157 8.213 8.477 -0.0562 -0.5076 0.6449 10608TIP3 H193333 5.094 8.147 8.448 0.0547 -1.2570 2.0296 10608TIP3 H293334 5.222 8.164 8.528 2.6470 -0.0701 -2.0393 10609TIP3 OH293335 0.308 11.401 7.737 -0.3737 0.1442 -0.2817 10609TIP3 H193336 0.371 11.474 7.739 -3.4728 3.0963 -0.0014 10609TIP3 H293337 0.319 11.361 7.651 1.7826 0.6032 -0.2567 10610TIP3 OH293338 7.551 0.429 3.272 0.1717 -0.3476 0.3569 10610TIP3 H193339 7.477 0.435 3.332 0.4464 0.2958 0.6517 10610TIP3 H293340 7.536 0.500 3.209 -1.3563 -2.4501 -1.8149 10611TIP3 OH293341 3.622 10.615 9.131 -0.3239 -0.6402 0.2161 10611TIP3 H193342 3.701 10.622 9.078 -0.7818 -0.8543 -0.5030 10611TIP3 H293343 3.590 10.704 9.140 -0.1471 -0.5838 0.2914 10612TIP3 OH293344 5.262 0.175 3.122 -0.2759 0.0228 -0.2555 10612TIP3 H193345 5.232 0.264 3.135 -1.6535 -0.6027 1.1563 10612TIP3 H293346 5.358 0.182 3.118 -0.1752 1.2911 2.4279 10613TIP3 OH293347 9.738 3.985 8.032 0.5698 -0.1560 -0.3181 10613TIP3 H193348 9.814 3.934 8.062 0.6445 0.8671 1.3554 10613TIP3 H293349 9.695 4.013 8.112 -0.9195 0.2921 -1.2355 10614TIP3 OH293350 11.820 8.792 9.211 -0.0711 0.3050 -0.3408 10614TIP3 H193351 11.886 8.732 9.177 0.1666 -0.2767 1.0729 10614TIP3 H293352 11.848 8.811 9.301 -1.6969 0.2154 0.2288 10615TIP3 OH293353 7.194 4.076 2.594 -0.2510 0.2548 0.8055 10615TIP3 H193354 7.222 4.153 2.644 0.3344 1.3476 -1.1021 10615TIP3 H293355 7.178 4.009 2.660 1.8526 1.1818 2.3733 10616TIP3 OH293356 5.457 8.025 7.968 0.0737 -0.3189 0.4127 10616TIP3 H193357 5.376 8.009 7.918 0.0710 0.5746 0.1170 10616TIP3 H293358 5.431 8.084 8.039 0.4062 -0.2818 0.5063 10617TIP3 OH293359 10.195 4.327 0.342 -0.3640 0.5006 0.3123 10617TIP3 H193360 10.167 4.349 0.431 -4.4791 1.7062 -1.0801 10617TIP3 H293361 10.182 4.233 0.335 -0.2403 0.4341 0.8935 10618TIP3 OH293362 4.523 7.337 3.443 -0.7519 -0.1469 0.1981 10618TIP3 H193363 4.614 7.362 3.460 -0.8720 -0.5294 1.4645 10618TIP3 H293364 4.484 7.414 3.402 -0.9277 1.5888 3.3306 10619TIP3 OH293365 9.202 7.675 9.730 -0.3290 -0.9332 0.1595 10619TIP3 H193366 9.221 7.652 9.639 0.3421 2.4181 -0.7007 10619TIP3 H293367 9.278 7.726 9.758 -1.7550 0.5376 1.6066 10620TIP3 OH293368 1.726 5.230 1.302 0.0939 0.2996 0.3602 10620TIP3 H193369 1.740 5.299 1.366 -2.2937 -0.6533 2.0372 10620TIP3 H293370 1.815 5.205 1.275 1.4038 -0.1214 4.3129 10621TIP3 OH293371 7.961 8.324 8.915 0.1964 -0.0129 0.1836 10621TIP3 H193372 7.905 8.318 8.838 0.1962 -1.6661 0.2634 10621TIP3 H293373 8.049 8.333 8.880 0.0457 0.9977 0.0345 10622TIP3 OH293374 10.531 3.019 1.497 -0.2716 0.6596 -0.2386 10622TIP3 H193375 10.550 2.957 1.568 0.4455 0.6522 -0.4269 10622TIP3 H293376 10.440 3.002 1.474 -1.5177 2.6076 2.6127 10623TIP3 OH293377 8.149 4.272 8.466 -1.0267 0.6517 -0.1499 10623TIP3 H193378 8.245 4.273 8.463 -0.9076 -1.3597 0.9844 10623TIP3 H293379 8.124 4.364 8.460 1.0116 1.2986 0.3328 10624TIP3 OH293380 0.533 3.428 8.927 -0.3909 0.3511 0.0176 10624TIP3 H193381 0.466 3.360 8.914 -1.1524 1.4167 -2.2078 10624TIP3 H293382 0.487 3.500 8.968 -0.0025 0.2186 0.7081 10625TIP3 OH293383 3.573 2.345 8.883 -0.3482 0.5755 0.1838 10625TIP3 H193384 3.579 2.250 8.893 0.2750 0.7387 1.5798 10625TIP3 H293385 3.487 2.368 8.919 -2.4293 0.1528 -3.9559 10626TIP3 OH293386 6.667 10.372 0.479 -0.3571 -0.2562 -0.1536 10626TIP3 H193387 6.745 10.368 0.424 -1.3604 -1.5608 -1.5939 10626TIP3 H293388 6.687 10.437 0.545 1.5277 0.2282 -1.1319 10627TIP3 OH293389 4.654 4.568 10.801 -0.2238 0.2767 -0.0187 10627TIP3 H193390 4.635 4.514 10.878 -0.7269 -1.8248 -1.5220 10627TIP3 H293391 4.746 4.549 10.781 0.2029 1.5773 0.5836 10628TIP3 OH293392 1.227 11.364 10.410 -1.1188 -0.2421 0.1087 10628TIP3 H193393 1.256 11.453 10.431 -0.7114 -0.1114 -0.9318 10628TIP3 H293394 1.187 11.332 10.490 -0.0815 0.3970 0.9022 10629TIP3 OH293395 2.482 3.325 1.749 -0.0990 0.3494 -0.1597 10629TIP3 H193396 2.540 3.359 1.817 -0.1301 0.7133 -0.3101 10629TIP3 H293397 2.423 3.398 1.729 0.6996 0.6861 -1.4515 10630TIP3 OH293398 0.339 5.773 9.101 -0.5494 -0.1252 0.7632 10630TIP3 H193399 0.326 5.860 9.064 1.6510 0.5189 1.3331 10630TIP3 H293400 0.320 5.713 9.028 0.8047 0.9877 -0.5741 10631TIP3 OH293401 7.520 12.043 0.380 0.2438 0.3527 -0.2627 10631TIP3 H193402 7.438 12.007 0.346 0.2182 0.7797 -0.6617 10631TIP3 H293403 7.548 11.981 0.447 0.1449 -0.3512 -0.8694 10632TIP3 OH293404 6.166 0.092 8.493 0.6082 0.9096 -0.6224 10632TIP3 H193405 6.101 0.083 8.424 1.0296 0.7290 -1.0022 10632TIP3 H293406 6.165 0.007 8.538 0.6427 0.8780 -0.6812 10633TIP3 OH293407 11.713 1.530 8.799 -0.4141 0.9977 -0.1611 10633TIP3 H193408 11.625 1.566 8.808 -0.6573 0.0238 2.5184 10633TIP3 H293409 11.750 1.535 8.888 1.7950 0.3232 -0.9677 10634TIP3 OH293410 11.933 7.463 9.047 -0.3399 -0.0623 0.4833 10634TIP3 H193411 11.901 7.490 8.961 -0.0387 1.3983 0.8061 10634TIP3 H293412 11.859 7.476 9.106 -0.6853 -1.4804 0.3991 10635TIP3 OH293413 8.246 9.610 9.138 -0.2379 -0.1083 -0.1625 10635TIP3 H193414 8.219 9.622 9.047 1.1519 0.1931 -0.5504 10635TIP3 H293415 8.293 9.527 9.139 1.1252 0.6353 -0.0671 10636TIP3 OH293416 2.454 4.014 9.078 0.4329 -0.1000 0.1774 10636TIP3 H193417 2.384 3.974 9.026 -0.7676 0.5892 1.1877 10636TIP3 H293418 2.467 4.100 9.037 1.3635 -0.5848 -0.5722 10637TIP3 OH293419 6.801 10.294 10.022 0.3819 -0.4371 0.1815 10637TIP3 H193420 6.784 10.377 10.067 -0.2276 -0.7698 0.5841 10637TIP3 H293421 6.887 10.267 10.054 -0.3401 -1.0217 1.7409 10638TIP3 OH293422 11.423 6.956 10.992 -0.4052 0.0021 -0.3722 10638TIP3 H193423 11.411 7.041 11.036 -0.6183 -0.3141 0.1922 10638TIP3 H293424 11.449 6.896 11.062 -0.6551 -0.4913 -0.6969 10639TIP3 OH293425 1.399 6.311 8.682 -0.1024 0.0415 -0.0768 10639TIP3 H193426 1.324 6.362 8.652 -0.9040 0.2548 2.1447 10639TIP3 H293427 1.368 6.220 8.680 -0.1872 0.0647 0.1931 10640TIP3 OH293428 9.726 7.570 2.030 0.5458 0.1321 0.1617 10640TIP3 H193429 9.701 7.610 2.114 -0.2179 -0.4969 0.2434 10640TIP3 H293430 9.686 7.483 2.032 -0.7749 0.6530 -1.4940 10641TIP3 OH293431 8.204 3.390 2.238 0.4790 -0.2915 0.5522 10641TIP3 H193432 8.235 3.301 2.221 -2.0609 -0.9185 -1.4953 10641TIP3 H293433 8.274 3.446 2.206 0.8078 -1.5883 -1.1723 10642TIP3 OH293434 2.852 6.995 1.566 0.1828 -0.2303 -0.4045 10642TIP3 H193435 2.908 6.950 1.503 1.9681 0.9133 0.2733 10642TIP3 H293436 2.844 6.933 1.639 0.7121 -0.3600 -0.4472 10643TIP3 OH293437 5.545 3.453 2.903 -0.1615 0.5713 0.4503 10643TIP3 H193438 5.541 3.368 2.859 0.1285 0.7016 0.1702 10643TIP3 H293439 5.592 3.509 2.842 3.1612 -0.0614 2.2143 10644TIP3 OH293440 6.711 9.605 1.452 0.0809 -0.8721 0.3098 10644TIP3 H193441 6.728 9.672 1.386 1.3341 0.1756 1.6385 10644TIP3 H293442 6.697 9.525 1.401 -0.5538 0.2022 -1.2724 10645TIP3 OH293443 9.458 11.591 2.292 -0.2543 0.2591 -0.4075 10645TIP3 H193444 9.497 11.678 2.290 -0.5388 0.3909 -0.2561 10645TIP3 H293445 9.532 11.532 2.311 -0.1449 0.5189 -0.0050 10646TIP3 OH293446 1.055 1.020 1.759 0.1739 0.3541 0.4376 10646TIP3 H193447 0.993 0.954 1.788 -0.0743 0.5418 0.3378 10646TIP3 H293448 1.024 1.102 1.798 -0.8111 0.8144 -1.2137 10647TIP3 OH293449 9.266 2.569 9.239 0.1617 0.2884 -0.4611 10647TIP3 H193450 9.207 2.642 9.223 0.2246 0.3004 -0.6429 10647TIP3 H293451 9.354 2.608 9.237 0.1785 0.2636 -0.2341 10648TIP3 OH293452 9.734 2.820 2.260 -0.3469 0.1823 -0.2560 10648TIP3 H193453 9.745 2.776 2.344 -0.8782 0.9267 0.2134 10648TIP3 H293454 9.809 2.792 2.208 -1.0115 -1.8562 -0.2379 10649TIP3 OH293455 9.355 4.215 1.215 -0.2997 -0.1372 0.0762 10649TIP3 H193456 9.292 4.208 1.143 -0.5439 -2.9280 0.4402 10649TIP3 H293457 9.405 4.294 1.196 -2.5029 1.0083 -1.3604 10650TIP3 OH293458 0.245 9.530 7.972 -0.5067 -0.0386 -0.2945 10650TIP3 H193459 0.248 9.477 8.052 1.2471 -0.9442 -0.8893 10650TIP3 H293460 0.320 9.589 7.981 2.4511 -2.9473 -2.9710 10651TIP3 OH293461 11.981 3.640 2.176 0.4222 0.1710 0.0420 10651TIP3 H193462 11.970 3.734 2.190 0.3161 0.0170 1.0691 10651TIP3 H293463 11.985 3.603 2.264 2.9891 -0.5056 -0.2763 10652TIP3 OH293464 1.032 4.337 0.507 0.3682 0.1368 0.1714 10652TIP3 H193465 1.030 4.292 0.422 2.0849 -0.2368 0.2821 10652TIP3 H293466 1.081 4.277 0.564 -3.2027 -1.0106 2.3250 10653TIP3 OH293467 5.400 1.975 2.370 -0.5653 -0.1438 0.4021 10653TIP3 H193468 5.460 2.020 2.429 -1.2966 -0.4339 1.3907 10653TIP3 H293469 5.361 1.906 2.423 -1.4471 -0.2406 -0.3439 10654TIP3 OH293470 3.201 1.110 8.644 0.2008 -0.5047 -0.8389 10654TIP3 H193471 3.236 1.112 8.733 0.8192 -2.2856 -0.9958 10654TIP3 H293472 3.117 1.066 8.652 0.6272 -1.4234 -1.2093 10655TIP3 OH293473 5.946 9.632 7.966 0.3210 0.4387 -0.3515 10655TIP3 H193474 5.864 9.646 7.918 0.0978 -0.8053 -0.3630 10655TIP3 H293475 5.994 9.569 7.912 -0.6646 -2.3745 1.8190 10656TIP3 OH293476 5.762 0.516 1.596 0.6587 -0.4850 0.3361 10656TIP3 H193477 5.755 0.494 1.503 1.1490 -0.6614 0.3356 10656TIP3 H293478 5.745 0.433 1.641 0.9479 -0.5184 0.3854 10657TIP3 OH293479 10.213 9.810 0.879 -0.3878 0.0587 -0.4740 10657TIP3 H193480 10.176 9.898 0.875 -2.4038 -0.6515 0.9048 10657TIP3 H293481 10.153 9.757 0.826 -0.3977 -0.8210 0.3950 10658TIP3 OH293482 5.192 1.653 3.940 0.4986 0.2026 -0.2693 10658TIP3 H193483 5.176 1.746 3.931 0.2204 0.0894 -1.0155 10658TIP3 H293484 5.137 1.625 4.013 -1.3275 0.1623 -1.6151 10659TIP3 OH293485 0.225 6.339 0.518 0.4035 0.2277 0.6331 10659TIP3 H193486 0.285 6.264 0.513 0.8481 0.6408 -2.8163 10659TIP3 H293487 0.283 6.415 0.528 0.4673 0.5410 -1.7082 10660TIP3 OH293488 0.135 10.780 3.746 0.1537 -0.1439 -0.4040 10660TIP3 H193489 0.194 10.730 3.803 0.1548 0.5381 0.2147 10660TIP3 H293490 0.147 10.742 3.659 0.8917 -0.5515 -0.1328 10661TIP3 OH293491 3.880 6.074 10.819 0.3258 0.3941 0.0876 10661TIP3 H193492 3.948 6.067 10.752 1.0788 -0.1877 0.8804 10661TIP3 H293493 3.869 6.168 10.832 1.1510 0.4977 0.1017 10662TIP3 OH293494 3.576 11.714 9.512 0.2436 0.0350 -0.1823 10662TIP3 H193495 3.613 11.799 9.487 0.1412 -0.3324 -1.6912 10662TIP3 H293496 3.559 11.722 9.606 0.8922 1.4299 -0.1553 10663TIP3 OH293497 0.612 5.110 9.960 0.1813 0.4312 -0.2107 10663TIP3 H193498 0.647 5.178 9.902 -2.6536 1.7033 -0.6125 10663TIP3 H293499 0.550 5.061 9.905 1.3786 -1.8717 0.3761 10664TIP3 OH293500 11.814 11.301 1.623 -0.1509 -0.1409 0.9613 10664TIP3 H193501 11.779 11.367 1.564 -0.9156 -1.1019 0.3212 10664TIP3 H293502 11.895 11.272 1.582 -0.7386 -0.8872 0.3210 10665TIP3 OH293503 4.342 2.255 9.925 0.2640 -0.0544 -0.0972 10665TIP3 H193504 4.433 2.251 9.896 0.9539 -1.2487 2.0414 10665TIP3 H293505 4.316 2.346 9.913 2.4989 0.8438 1.3680 10666TIP3 OH293506 1.406 6.413 1.732 -0.2795 -0.3902 0.1347 10666TIP3 H193507 1.423 6.376 1.645 0.0924 -1.5990 0.6934 10666TIP3 H293508 1.311 6.412 1.741 -0.2705 -1.6900 0.3051 10667TIP3 OH293509 8.985 8.041 1.895 0.3896 -0.0936 -0.3322 10667TIP3 H193510 9.080 8.046 1.901 0.6077 0.3060 -3.0342 10667TIP3 H293511 8.956 8.132 1.902 0.2238 -0.1732 0.0657 10668TIP3 OH293512 7.849 4.192 3.459 0.4868 -0.5604 -0.4535 10668TIP3 H193513 7.931 4.237 3.442 0.5434 -0.3282 0.3891 10668TIP3 H293514 7.782 4.259 3.449 0.5635 -0.2854 0.7063 10669TIP3 OH293515 1.401 6.909 2.546 -0.2352 -0.1581 -0.1251 10669TIP3 H193516 1.362 6.996 2.555 -1.5157 -0.7606 0.4531 10669TIP3 H293517 1.333 6.858 2.501 0.2594 -1.0134 0.0919 10670TIP3 OH293518 11.614 6.955 9.448 0.0905 -0.4023 -0.1756 10670TIP3 H193519 11.593 7.028 9.506 1.6733 0.4426 -0.5921 10670TIP3 H293520 11.560 6.970 9.371 -1.5675 -1.1884 0.7903 10671TIP3 OH293521 10.076 3.249 0.351 -0.5946 0.1080 -0.4064 10671TIP3 H193522 10.037 3.219 0.269 1.3845 -1.2474 -0.9348 10671TIP3 H293523 10.120 3.330 0.328 0.1593 -0.3942 -0.7723 10672TIP3 OH293524 1.936 9.104 1.846 -0.1676 -0.0044 -0.7962 10672TIP3 H193525 1.996 9.178 1.859 0.5094 -0.1973 -2.5607 10672TIP3 H293526 1.945 9.051 1.925 1.3004 0.4570 -0.6299 10673TIP3 OH293527 5.700 7.269 0.809 -0.3352 0.5499 0.3795 10673TIP3 H193528 5.744 7.242 0.728 2.6249 0.8362 1.7721 10673TIP3 H293529 5.667 7.357 0.790 0.6650 0.7753 -0.3933 10674TIP3 OH293530 5.633 12.060 0.056 -0.4651 0.3292 0.1759 10674TIP3 H193531 5.704 11.999 0.034 -0.1217 1.0716 -0.8605 10674TIP3 H293532 5.556 12.025 0.010 -0.1785 0.8532 -0.7436 10675TIP3 OH293533 4.662 11.721 7.194 -0.1026 0.2177 -0.2400 10675TIP3 H193534 4.682 11.779 7.121 -0.3373 0.5699 -0.0255 10675TIP3 H293535 4.639 11.638 7.153 -0.1561 0.3898 -0.5604 10676TIP3 OH293536 7.065 5.733 10.040 1.1699 0.9079 -0.4556 10676TIP3 H193537 7.155 5.761 10.059 1.9859 0.1173 -2.8200 10676TIP3 H293538 7.024 5.809 10.000 0.2741 1.7077 1.7777 10677TIP3 OH293539 7.400 1.558 4.542 0.6494 -0.1538 0.4928 10677TIP3 H193540 7.483 1.557 4.494 -0.1940 -0.6831 -1.0420 10677TIP3 H293541 7.379 1.465 4.554 -1.6322 -0.2456 -2.7777 10678TIP3 OH293542 11.603 11.409 11.045 0.2460 0.3556 -0.5493 10678TIP3 H193543 11.572 11.364 0.055 -0.7218 -0.0527 -1.1497 10678TIP3 H293544 11.607 11.340 10.978 0.0568 0.8886 -1.1200 10679TIP3 OH293545 2.048 0.544 1.349 0.0609 0.4623 -0.1475 10679TIP3 H193546 2.101 0.518 1.425 -0.0161 1.3793 0.2281 10679TIP3 H293547 2.045 0.639 1.353 -0.6548 0.4778 -0.8321 10680TIP3 OH293548 5.123 4.310 10.897 0.2555 -0.4691 -0.3475 10680TIP3 H193549 5.184 4.302 10.824 -0.8868 -1.3356 -1.2527 10680TIP3 H293550 5.130 4.227 10.944 -0.6745 -0.8461 -0.8455 10681TIP3 OH293551 3.246 1.139 8.356 0.4110 1.0191 -0.0578 10681TIP3 H193552 3.241 1.122 8.450 -1.2596 -0.7071 -0.3915 10681TIP3 H293553 3.155 1.133 8.326 0.8825 1.7797 -1.7450 10682TIP3 OH293554 3.439 6.870 8.613 -0.0081 -0.0361 -0.5422 10682TIP3 H193555 3.452 6.895 8.522 -1.5840 -1.2963 -1.1628 10682TIP3 H293556 3.462 6.777 8.616 0.2132 0.0381 0.3904 10683TIP3 OH293557 9.623 6.461 0.563 0.0420 -0.1364 -0.3181 10683TIP3 H193558 9.676 6.423 0.633 -0.0525 -1.4802 -0.9295 10683TIP3 H293559 9.685 6.475 0.491 0.0208 0.6312 -0.1911 10684TIP3 OH293560 2.228 8.371 11.045 -0.1688 -0.5764 -0.2612 10684TIP3 H193561 2.267 8.290 11.014 -0.4815 -0.5845 -0.6354 10684TIP3 H293562 2.208 8.420 10.966 -1.5308 -0.8505 -0.1023 10685TIP3 OH293563 11.128 3.891 0.465 0.2010 -0.1315 -0.4713 10685TIP3 H193564 11.054 3.832 0.479 0.9037 -0.8316 0.3875 10685TIP3 H293565 11.195 3.861 0.526 1.5435 -0.0803 -1.8573 10686TIP3 OH293566 1.031 8.499 8.256 -0.7388 0.0905 0.0105 10686TIP3 H193567 1.088 8.560 8.211 1.6822 -0.0004 2.6771 10686TIP3 H293568 0.949 8.547 8.269 0.1664 1.7734 -0.2947 10687TIP3 OH293569 4.688 0.069 3.314 -0.4821 -0.3434 -0.2785 10687TIP3 H193570 4.763 0.086 3.257 -0.4197 0.2365 -0.0268 10687TIP3 H293571 4.635 0.148 3.309 -0.1835 -0.0503 0.9122 10688TIP3 OH293572 6.521 8.221 9.956 -0.1988 -0.1639 0.0281 10688TIP3 H193573 6.448 8.281 9.945 0.5492 0.7744 -0.0275 10688TIP3 H293574 6.597 8.271 9.926 0.4525 -1.1367 0.0134 10689TIP3 OH293575 5.238 7.822 9.089 0.0156 0.2227 0.6833 10689TIP3 H193576 5.207 7.731 9.092 1.0146 -0.1333 0.8282 10689TIP3 H293577 5.329 7.815 9.059 0.1575 1.1594 0.8628 10690TIP3 OH293578 10.628 9.043 2.966 0.2673 -0.0915 0.2012 10690TIP3 H193579 10.719 9.015 2.956 1.6901 4.0953 -0.2697 10690TIP3 H293580 10.626 9.087 3.051 -1.0243 0.8124 -0.2761 10691TIP3 OH293581 4.413 10.391 1.771 -0.5921 -0.0931 0.4424 10691TIP3 H193582 4.501 10.409 1.807 -1.8441 2.6604 2.5567 10691TIP3 H293583 4.413 10.435 1.686 -0.2026 0.8278 0.8947 10692TIP3 OH293584 0.430 9.735 2.026 0.3838 0.5050 0.0323 10692TIP3 H193585 0.418 9.819 1.981 0.3434 0.4759 -0.0131 10692TIP3 H293586 0.374 9.741 2.103 -1.4174 -0.3521 -1.1245 10693TIP3 OH293587 6.486 6.350 2.194 -0.2245 0.6675 0.3744 10693TIP3 H193588 6.574 6.383 2.210 0.4535 -0.3630 -1.0819 10693TIP3 H293589 6.478 6.347 2.099 -2.0847 1.3582 0.4562 10694TIP3 OH293590 5.704 11.996 1.289 0.4960 -0.4906 -0.6686 10694TIP3 H193591 5.800 11.988 1.291 0.3651 -2.9527 -1.1132 10694TIP3 H293592 5.678 11.942 1.214 -1.3470 -1.3203 0.5260 10695TIP3 OH293593 2.775 1.041 9.160 -0.7901 -0.2532 -0.1969 10695TIP3 H193594 2.767 1.094 9.081 1.9998 -0.2604 -0.5622 10695TIP3 H293595 2.819 0.961 9.131 0.6100 -0.1152 1.3793 10696TIP3 OH293596 2.195 11.131 3.251 -0.9902 0.3414 -0.1194 10696TIP3 H193597 2.189 11.055 3.309 -1.7937 -0.6522 -1.4509 10696TIP3 H293598 2.132 11.194 3.288 -1.8963 -0.4932 -0.2128 10697TIP3 OH293599 6.908 11.579 2.236 0.0160 -0.4876 -0.3387 10697TIP3 H193600 6.928 11.552 2.326 0.2729 -1.2566 -0.6192 10697TIP3 H293601 6.991 11.572 2.190 -0.2425 -0.6849 -0.7808 10698TIP3 OH293602 2.420 2.038 10.788 0.1663 -0.5249 0.8705 10698TIP3 H193603 2.407 2.054 10.881 -0.8067 -2.8413 1.2106 10698TIP3 H293604 2.343 1.987 10.762 0.4519 0.0100 -1.1902 10699TIP3 OH293605 0.373 7.453 3.553 0.2047 -0.4129 -0.2540 10699TIP3 H193606 0.295 7.499 3.587 1.6036 0.8590 1.4270 10699TIP3 H293607 0.389 7.385 3.618 0.9110 -0.2057 -0.2127 10700TIP3 OH293608 4.276 7.385 0.226 0.3959 0.3445 0.5616 10700TIP3 H193609 4.237 7.318 0.283 0.6378 -1.3672 -1.1721 10700TIP3 H293610 4.368 7.358 0.218 0.2383 0.2147 -1.0548 10701TIP3 OH293611 5.038 0.123 8.287 0.0052 0.4311 0.2043 10701TIP3 H193612 5.010 0.098 8.199 2.0520 -1.0191 -0.1012 10701TIP3 H293613 5.085 0.046 8.321 -0.4076 1.0791 2.4332 10702TIP3 OH293614 6.923 2.272 3.401 0.0683 0.4270 0.2616 10702TIP3 H193615 7.018 2.283 3.411 0.4235 0.2134 -2.3025 10702TIP3 H293616 6.891 2.360 3.381 -0.1447 0.3375 0.2078 10703TIP3 OH293617 3.658 2.201 9.629 0.2403 -0.2084 -0.0482 10703TIP3 H193618 3.657 2.164 9.718 -0.2918 -0.0131 0.0293 10703TIP3 H293619 3.591 2.152 9.582 0.2750 -0.0683 -0.2429 10704TIP3 OH293620 11.797 10.853 10.296 0.5052 0.4676 -0.3288 10704TIP3 H193621 11.748 10.884 10.372 1.4731 2.8745 -0.5875 10704TIP3 H293622 11.757 10.899 10.222 0.5822 -0.6382 -1.0731 10705TIP3 OH293623 0.254 9.058 0.044 -0.8283 0.2172 0.4057 10705TIP3 H193624 0.251 8.970 0.081 -1.0407 0.6206 1.3608 10705TIP3 H293625 0.194 9.054 11.037 1.2389 -1.2115 -1.3212 10706TIP3 OH293626 1.447 7.402 8.336 -0.1581 0.7158 0.3126 10706TIP3 H193627 1.382 7.338 8.308 0.5002 -0.6826 1.8026 10706TIP3 H293628 1.530 7.368 8.303 0.4173 -0.1298 2.4786 10707TIP3 OH293629 8.456 7.323 10.548 -0.0774 0.4687 0.0444 10707TIP3 H193630 8.408 7.273 10.614 0.2159 1.3802 0.9893 10707TIP3 H293631 8.438 7.279 10.466 -0.3828 -0.7655 0.7476 10708TIP3 OH293632 2.595 0.919 7.993 0.0605 0.1347 -0.2582 10708TIP3 H193633 2.665 0.867 7.955 -0.7986 0.4738 -2.4886 10708TIP3 H293634 2.515 0.887 7.951 -0.7428 1.7847 -0.0998 10709TIP3 OH293635 1.866 6.648 10.025 -0.3330 -0.1516 0.0751 10709TIP3 H193636 1.820 6.601 10.095 -0.4550 2.4320 1.9135 10709TIP3 H293637 1.892 6.731 10.066 1.0745 0.7999 -2.5233 10710TIP3 OH293638 8.593 8.364 2.483 -0.2415 -0.4377 0.7355 10710TIP3 H193639 8.593 8.459 2.480 0.6918 -0.4503 -0.0677 10710TIP3 H293640 8.534 8.337 2.412 3.1359 -0.4555 -2.3583 10711TIP3 OH293641 2.196 11.158 9.007 0.2945 0.3574 -0.1573 10711TIP3 H193642 2.107 11.136 8.979 0.6648 -1.6614 0.0781 10711TIP3 H293643 2.252 11.108 8.948 1.2114 0.1328 0.8730 10712TIP3 OH293644 3.634 1.841 0.137 0.5302 0.6439 -0.0090 10712TIP3 H193645 3.677 1.804 0.214 -1.7269 -1.3245 0.4375 10712TIP3 H293646 3.560 1.889 0.171 0.0280 0.5307 -0.8985 10713TIP3 OH293647 1.952 0.582 9.513 0.0728 -0.5265 -0.3762 10713TIP3 H193648 2.017 0.649 9.534 0.0834 -0.7429 0.2965 10713TIP3 H293649 1.885 0.629 9.462 1.3502 -0.5647 -2.1967 10714TIP3 OH293650 2.484 7.312 10.234 0.8563 -0.5503 1.0118 10714TIP3 H193651 2.498 7.393 10.283 0.7552 -0.5062 0.9678 10714TIP3 H293652 2.496 7.242 10.299 -1.2704 -0.4422 1.6027 10715TIP3 OH293653 10.972 7.431 0.937 -0.2461 0.5142 -0.0652 10715TIP3 H193654 10.918 7.474 1.003 0.1209 0.7557 0.0798 10715TIP3 H293655 11.043 7.390 0.987 -0.9147 -0.7819 -0.1375 10716TIP3 OH293656 7.184 5.648 0.352 -0.2258 0.1157 -0.0772 10716TIP3 H193657 7.250 5.716 0.343 0.6496 -0.6557 0.3562 10716TIP3 H293658 7.130 5.656 0.273 1.5906 -0.5168 -1.4621 10717TIP3 OH293659 5.015 2.504 10.109 -0.2077 0.0188 0.0784 10717TIP3 H193660 5.106 2.528 10.095 0.3082 -1.6263 0.3889 10717TIP3 H293661 4.998 2.527 10.200 -0.1021 0.3131 0.0242 10718TIP3 OH293662 8.227 10.536 7.956 0.0378 0.1468 -0.4001 10718TIP3 H193663 8.217 10.599 8.028 -2.2064 -0.9641 0.3528 10718TIP3 H293664 8.181 10.576 7.882 -1.6532 -0.6451 0.1646 10719TIP3 OH293665 11.901 4.928 1.605 0.2012 0.2605 -0.1008 10719TIP3 H193666 11.963 4.989 1.645 -1.1371 0.1404 2.3548 10719TIP3 H293667 11.912 4.847 1.654 -0.6800 -0.2844 -0.7836 10720TIP3 OH293668 2.561 1.684 0.756 0.2493 -0.3151 -0.0220 10720TIP3 H193669 2.498 1.689 0.685 -1.1418 -1.2420 1.0909 10720TIP3 H293670 2.634 1.738 0.728 0.1315 -1.3364 -2.5334 10721TIP3 OH293671 7.702 7.148 0.948 -0.0760 0.0151 -0.0003 10721TIP3 H193672 7.708 7.207 0.873 0.8813 -0.7651 -0.5642 10721TIP3 H293673 7.621 7.173 0.992 0.4521 1.9535 -0.0317 10722TIP3 OH293674 1.385 5.087 0.154 0.1273 -0.0809 0.3958 10722TIP3 H193675 1.346 5.168 0.123 0.4018 -0.2482 -0.3963 10722TIP3 H293676 1.336 5.066 0.234 -1.1853 -0.1057 -0.3800 10723TIP3 OH293677 2.139 2.653 9.259 -0.2308 0.1165 0.1028 10723TIP3 H193678 2.098 2.723 9.208 1.0574 0.2977 -0.7409 10723TIP3 H293679 2.227 2.686 9.279 1.4837 -2.1887 -2.6612 10724TIP3 OH293680 3.853 3.095 0.634 -0.1015 -0.2680 -0.2275 10724TIP3 H193681 3.894 3.014 0.662 -0.2063 -0.2670 -0.0696 10724TIP3 H293682 3.900 3.164 0.682 0.7733 -0.1385 -1.2436 10725TIP3 OH293683 8.843 3.535 0.615 -0.7958 -0.1969 -0.0730 10725TIP3 H193684 8.795 3.563 0.538 -0.2924 1.0055 0.0295 10725TIP3 H293685 8.934 3.530 0.587 -0.3530 1.8129 0.7801 10726TIP3 OH293686 6.603 9.849 0.814 -0.4195 0.5244 0.1499 10726TIP3 H193687 6.592 9.897 0.732 -1.8581 0.1688 0.1025 10726TIP3 H293688 6.674 9.894 0.859 0.3741 0.7467 -1.2659 10727TIP3 OH293689 9.660 11.526 3.657 -0.2845 0.4640 -0.2443 10727TIP3 H193690 9.648 11.515 3.751 -1.8144 0.1749 -0.4491 10727TIP3 H293691 9.736 11.471 3.636 -0.9141 -0.7723 0.5761 10728TIP3 OH293692 11.330 2.009 10.355 -0.2771 -0.2817 0.4058 10728TIP3 H193693 11.314 2.081 10.417 -0.6907 -0.3224 0.3511 10728TIP3 H293694 11.288 1.933 10.396 -0.6403 -0.2885 0.0330 10729TIP3 OH293695 9.784 1.439 0.181 0.1882 -0.0105 -0.6102 10729TIP3 H193696 9.805 1.415 0.091 -1.9009 -1.0695 -0.8867 10729TIP3 H293697 9.704 1.390 0.200 1.1497 -0.6477 2.2021 10730TIP3 OH293698 3.001 1.959 0.608 -0.0621 0.2384 0.0869 10730TIP3 H193699 2.969 2.028 0.549 0.8145 -0.2084 -0.9517 10730TIP3 H293700 2.990 1.878 0.558 -0.5692 -0.3259 1.0839 10731TIP3 OH293701 4.510 0.375 2.084 0.4621 -0.4305 -0.5900 10731TIP3 H193702 4.459 0.357 2.164 1.1102 -1.7330 -0.4442 10731TIP3 H293703 4.498 0.297 2.030 0.9516 -0.0376 -1.2849 10732TIP3 OH293704 4.346 7.366 0.923 0.1807 -0.0706 -0.2117 10732TIP3 H193705 4.436 7.337 0.940 -0.2820 0.5346 4.9642 10732TIP3 H293706 4.304 7.292 0.879 2.6573 -1.1741 -0.8781 10733TIP3 OH293707 10.389 6.919 7.976 0.5277 0.0564 0.1113 10733TIP3 H193708 10.326 6.990 7.984 -0.0762 -0.4379 -0.1638 10733TIP3 H293709 10.407 6.913 7.882 -0.3542 -0.9351 -0.0086 10734TIP3 OH293710 5.982 0.403 1.391 -0.2750 0.2145 -0.3715 10734TIP3 H193711 5.897 0.377 1.356 0.4590 -1.7116 -0.8518 10734TIP3 H293712 6.046 0.364 1.331 0.9820 2.2951 -0.5042 10735TIP3 OH293713 8.274 6.861 9.198 -0.3940 0.1100 -0.3371 10735TIP3 H193714 8.192 6.904 9.174 -0.9634 -1.8607 -2.1981 10735TIP3 H293715 8.340 6.900 9.142 -0.7342 -0.6985 -1.3299 10736TIP3 OH293716 0.243 1.980 9.518 -0.5942 -0.4816 -0.2884 10736TIP3 H193717 0.233 2.007 9.427 0.1493 1.1369 0.0700 10736TIP3 H293718 0.177 1.913 9.531 -2.3179 0.9151 -1.3790 10737TIP3 OH293719 9.726 8.070 1.430 0.4670 1.0773 0.4437 10737TIP3 H193720 9.757 8.086 1.341 -0.8727 0.6051 -0.1341 10737TIP3 H293721 9.779 7.997 1.461 0.7693 1.0753 -0.0654 10738TIP3 OH293722 10.707 10.590 7.469 0.1394 0.1041 0.1820 10738TIP3 H193723 10.701 10.596 7.374 0.2195 1.5463 0.2410 10738TIP3 H293724 10.683 10.678 7.500 -1.6293 -0.8201 1.5877 10739TIP3 OH293725 7.375 0.566 9.028 0.1505 0.3011 -0.1019 10739TIP3 H193726 7.424 0.530 9.102 0.1397 -0.3930 -0.4264 10739TIP3 H293727 7.354 0.490 8.974 1.1425 0.9305 -1.4149 10740TIP3 OH293728 9.683 9.016 9.739 0.2679 -0.1065 0.5007 10740TIP3 H193729 9.666 8.942 9.797 -0.5509 0.8894 1.5683 10740TIP3 H293730 9.729 9.079 9.794 -1.3753 1.2568 0.3948 10741TIP3 OH293731 4.085 2.407 7.949 0.1574 0.0015 -0.3515 10741TIP3 H193732 4.126 2.337 7.899 -0.9018 -1.3935 0.6491 10741TIP3 H293733 4.080 2.373 8.038 0.0144 1.5401 0.2659 10742TIP3 OH293734 3.083 1.636 1.522 0.4809 -0.1805 -0.1688 10742TIP3 H193735 3.024 1.696 1.569 0.6829 -0.2056 0.1159 10742TIP3 H293736 3.025 1.587 1.464 0.2827 0.1306 -0.2356 10743TIP3 OH293737 6.775 9.685 8.464 0.1458 0.3584 -0.3316 10743TIP3 H193738 6.816 9.631 8.396 -0.4126 -0.7686 0.2131 10743TIP3 H293739 6.767 9.627 8.540 -2.0105 0.6749 -0.2643 10744TIP3 OH293740 8.861 5.294 11.007 -0.3536 -0.1135 0.3505 10744TIP3 H193741 8.848 5.376 10.959 -1.8103 0.7645 2.1076 10744TIP3 H293742 8.815 5.229 10.954 1.7567 -0.0962 -1.6465 10745TIP3 OH293743 7.359 11.812 1.147 0.3179 0.2785 -0.4427 10745TIP3 H193744 7.437 11.851 1.185 -0.6184 1.5040 0.2932 10745TIP3 H293745 7.291 11.880 1.155 -0.3818 -0.0632 -2.6847 10746TIP3 OH293746 11.315 3.358 9.291 0.2997 0.2468 -0.2582 10746TIP3 H193747 11.271 3.421 9.234 -0.9475 -0.8401 -0.5232 10746TIP3 H293748 11.409 3.375 9.276 -0.0074 0.8396 -1.6511 10747TIP3 OH293749 10.812 5.467 10.260 0.3365 0.4914 -0.4048 10747TIP3 H193750 10.837 5.519 10.337 -0.6186 2.1050 -1.1286 10747TIP3 H293751 10.894 5.452 10.214 0.5062 2.8061 -1.0009 10748TIP3 OH293752 11.007 11.655 10.991 -0.6390 0.1220 0.3814 10748TIP3 H193753 11.093 11.667 10.952 -0.6150 -0.1215 0.3593 10748TIP3 H293754 10.948 11.708 10.937 -0.5848 -0.1077 0.0975 10749TIP3 OH293755 11.259 8.754 10.471 0.2654 0.3439 0.2178 10749TIP3 H193756 11.317 8.828 10.457 2.3557 -0.7180 2.5040 10749TIP3 H293757 11.317 8.682 10.495 -1.9511 -0.6434 3.2602 10750TIP3 OH293758 1.437 0.355 1.713 -0.0676 0.4372 -0.1186 10750TIP3 H193759 1.403 0.395 1.793 0.9282 1.2736 -0.1027 10750TIP3 H293760 1.529 0.379 1.710 0.9428 -2.8247 0.4910 10751TIP3 OH293761 10.244 2.325 2.216 0.1196 0.2622 0.2825 10751TIP3 H193762 10.276 2.414 2.231 -1.2792 0.4814 2.5713 10751TIP3 H293763 10.155 2.336 2.182 -0.3111 -0.1968 1.1908 10752TIP3 OH293764 0.725 9.547 7.862 0.0940 -0.9359 0.4005 10752TIP3 H193765 0.803 9.505 7.897 0.7716 -0.3687 -0.3742 10752TIP3 H293766 0.747 9.568 7.771 -0.7539 -0.2585 0.3271 10753TIP3 OH293767 7.502 8.543 10.672 0.4268 -0.4429 0.1153 10753TIP3 H193768 7.535 8.564 10.585 0.4219 -0.1946 0.1737 10753TIP3 H293769 7.577 8.558 10.730 -0.6422 3.4262 0.7193 10754TIP3 OH293770 4.355 1.065 11.064 0.0058 -0.6983 0.6095 10754TIP3 H193771 4.341 1.001 0.067 1.1077 -1.9218 -0.2398 10754TIP3 H293772 4.446 1.054 11.039 -0.2733 -0.0400 -0.7780 10755TIP3 OH293773 0.475 6.967 0.503 0.5806 -0.4405 0.1134 10755TIP3 H193774 0.567 6.949 0.523 0.7443 1.9438 1.8507 10755TIP3 H293775 0.478 7.028 0.429 0.5132 1.0604 1.3146 10756TIP3 OH293776 5.841 5.772 1.498 0.5101 -0.0131 -0.6302 10756TIP3 H193777 5.801 5.775 1.585 1.7059 -0.5786 -0.0428 10756TIP3 H293778 5.794 5.702 1.453 -1.9024 1.9557 -1.4011 10757TIP3 OH293779 4.551 1.454 3.168 -0.3615 -0.3893 -0.1223 10757TIP3 H193780 4.541 1.439 3.262 0.8336 0.7574 0.2144 10757TIP3 H293781 4.625 1.515 3.161 -1.1885 0.4899 -1.7396 10758TIP3 OH293782 2.609 2.900 3.263 0.1842 0.0332 -0.0684 10758TIP3 H193783 2.704 2.913 3.258 0.3149 -0.7927 0.1302 10758TIP3 H293784 2.574 2.986 3.289 0.8961 0.2731 0.1149 10759TIP3 OH293785 3.969 4.898 9.762 0.2562 0.3798 -0.0290 10759TIP3 H193786 3.967 4.864 9.673 -0.2437 1.3236 -0.3808 10759TIP3 H293787 3.877 4.910 9.786 0.3480 -0.6564 0.9305 10760TIP3 OH293788 6.542 10.313 10.587 -0.5613 -0.5721 -0.4750 10760TIP3 H193789 6.616 10.372 10.601 -0.9600 0.3195 -1.9740 10760TIP3 H293790 6.573 10.250 10.522 -0.8747 -0.6625 -0.5399 10761TIP3 OH293791 9.212 8.264 1.354 -0.0006 0.1339 -0.1220 10761TIP3 H193792 9.172 8.246 1.269 0.7384 -3.1065 0.0623 10761TIP3 H293793 9.296 8.217 1.351 0.6236 1.0133 1.9305 10762TIP3 OH293794 0.196 9.555 1.307 0.6894 -0.1917 -0.6953 10762TIP3 H193795 0.204 9.631 1.365 0.3133 -2.0881 1.9773 10762TIP3 H293796 0.286 9.533 1.284 0.8329 0.6072 -0.9477 10763TIP3 OH293797 4.562 3.505 1.729 0.4758 0.0861 0.0230 10763TIP3 H193798 4.523 3.593 1.730 -0.4426 -0.2572 -1.2071 10763TIP3 H293799 4.645 3.516 1.683 0.8963 0.4922 0.8688 10764TIP3 OH293800 6.415 10.442 9.524 0.0226 -0.3601 -0.1625 10764TIP3 H193801 6.339 10.396 9.559 -0.3112 -0.0244 -0.4332 10764TIP3 H293802 6.384 10.481 9.442 0.2661 0.4433 0.1197 10765TIP3 OH293803 7.796 11.311 0.829 -0.3843 -0.2212 0.1349 10765TIP3 H193804 7.862 11.343 0.892 -1.5095 0.6617 0.9110 10765TIP3 H293805 7.817 11.219 0.818 0.9020 0.0054 0.4698 10766TIP3 OH293806 3.051 2.064 1.177 -0.1002 0.0529 -0.4802 10766TIP3 H193807 3.067 1.977 1.213 -0.2241 0.5379 0.7951 10766TIP3 H293808 3.103 2.122 1.231 -0.8443 0.8930 -0.6455 10767TIP3 OH293809 9.507 5.017 1.935 0.1178 0.1807 -0.2942 10767TIP3 H193810 9.485 4.931 1.899 -0.8417 -0.0586 0.8307 10767TIP3 H293811 9.493 5.078 1.862 -1.8852 -0.2890 -0.3457 10768TIP3 OH293812 7.196 5.614 3.062 0.0248 -0.0701 -0.2364 10768TIP3 H193813 7.155 5.694 3.029 1.1915 0.7694 0.3058 10768TIP3 H293814 7.180 5.616 3.156 1.8864 0.6529 0.1007 10769TIP3 OH293815 0.217 5.002 8.753 0.4964 -0.2570 -0.3856 10769TIP3 H193816 0.302 5.044 8.764 -0.0146 0.6424 0.2132 10769TIP3 H293817 0.237 4.919 8.710 1.7109 -0.2059 0.0458 10770TIP3 OH293818 0.172 0.673 10.358 0.4612 -0.0986 -0.4185 10770TIP3 H193819 0.189 0.767 10.356 -0.6854 0.1377 0.4883 10770TIP3 H293820 0.081 0.665 10.386 1.0427 -1.5363 1.1895 10771TIP3 OH293821 4.357 7.548 8.403 -0.0540 0.6194 -0.6106 10771TIP3 H193822 4.288 7.558 8.469 0.0524 2.0422 -0.6922 10771TIP3 H293823 4.310 7.527 8.322 -0.0826 -3.6663 0.2822 10772TIP3 OH293824 5.554 3.258 2.707 -0.9075 0.7059 -0.7900 10772TIP3 H193825 5.571 3.169 2.737 -1.7527 0.7904 -0.0523 10772TIP3 H293826 5.470 3.253 2.661 -1.9914 1.4862 0.9965 10773TIP3 OH293827 9.297 6.360 1.266 0.2245 -0.5513 -0.1319 10773TIP3 H193828 9.324 6.268 1.267 1.2248 -0.2720 1.4107 10773TIP3 H293829 9.239 6.369 1.341 0.2865 0.1265 -0.1595 10774TIP3 OH293830 1.004 8.313 10.136 -0.0428 -0.1029 0.4199 10774TIP3 H193831 0.927 8.305 10.191 -0.6267 0.0170 -0.3576 10774TIP3 H293832 0.972 8.355 10.056 1.0969 1.2797 0.6509 10775TIP3 OH293833 9.966 3.646 2.003 -0.2151 -0.1289 0.3954 10775TIP3 H193834 10.008 3.618 1.922 0.1883 -0.8312 0.8431 10775TIP3 H293835 9.913 3.571 2.030 -0.0725 -0.0287 0.9706 10776TIP3 OH293836 0.914 6.762 9.020 1.1386 0.3036 0.2479 10776TIP3 H193837 0.918 6.692 9.085 2.7455 0.0518 -0.0711 10776TIP3 H293838 1.003 6.767 8.984 1.2660 2.9066 0.6962 10777TIP3 OH293839 10.965 5.613 2.135 -0.0619 -0.1525 0.4730 10777TIP3 H193840 10.887 5.559 2.125 -0.4259 0.7384 -1.8930 10777TIP3 H293841 11.025 5.583 2.066 -0.1446 2.1797 -0.6882 10778TIP3 OH293842 8.412 5.098 10.583 0.0394 -0.3008 -0.1657 10778TIP3 H193843 8.495 5.065 10.549 0.0026 -1.8758 1.1229 10778TIP3 H293844 8.436 5.170 10.641 0.3068 0.6394 -1.4152 10779TIP3 OH293845 4.594 5.931 9.406 -0.4108 0.1170 0.2057 10779TIP3 H193846 4.666 5.878 9.372 0.5168 -0.1845 2.4537 10779TIP3 H293847 4.621 5.954 9.495 -2.9704 0.2343 1.0411 10780TIP3 OH293848 4.761 10.408 9.027 0.3534 0.0999 -0.0562 10780TIP3 H193849 4.837 10.452 9.067 0.2755 0.2060 -0.0261 10780TIP3 H293850 4.687 10.436 9.081 0.3136 -0.1228 0.0051 10781TIP3 OH293851 11.444 1.456 7.230 0.2973 0.4626 -0.1169 10781TIP3 H193852 11.518 1.403 7.262 0.8705 2.3187 1.8713 10781TIP3 H293853 11.368 1.420 7.276 0.4857 0.5784 0.2925 10782TIP3 OH293854 2.675 11.985 7.721 0.0192 0.2023 -0.1102 10782TIP3 H193855 2.706 11.982 7.630 -1.0554 -0.1151 -0.4750 10782TIP3 H293856 2.598 12.042 7.718 0.6632 1.1566 0.8243 10783TIP3 OH293857 9.604 0.398 10.829 -0.6993 0.1065 -0.1917 10783TIP3 H193858 9.589 0.470 10.891 -1.7609 0.1468 -0.4759 10783TIP3 H293859 9.646 0.330 10.881 0.1332 0.8440 0.1348 10784TIP3 OH293860 5.559 11.138 3.023 -0.2229 -0.4434 0.2516 10784TIP3 H193861 5.489 11.196 2.993 -0.1736 -0.5719 -0.1222 10784TIP3 H293862 5.549 11.059 2.970 -1.8789 -1.8289 2.4831 10785TIP3 OH293863 2.485 6.536 1.835 -0.5919 0.2179 -0.3731 10785TIP3 H193864 2.439 6.620 1.835 -1.2489 -0.1352 -0.4019 10785TIP3 H293865 2.416 6.471 1.845 -0.1432 -0.3575 -0.9691 10786TIP3 OH293866 5.743 11.695 3.193 1.0572 -0.2060 0.2058 10786TIP3 H193867 5.786 11.749 3.259 0.7269 0.4796 -0.1264 10786TIP3 H293868 5.758 11.605 3.222 2.1348 0.0353 0.4457 10787TIP3 OH293869 8.384 5.512 8.801 -0.2407 -0.6505 0.4688 10787TIP3 H193870 8.325 5.438 8.789 -0.5003 -0.2945 -0.5902 10787TIP3 H293871 8.329 5.589 8.785 -0.2411 -0.1431 2.5648 10788TIP3 OH293872 8.223 11.602 3.165 0.9288 0.2159 -0.1020 10788TIP3 H193873 8.276 11.545 3.221 0.9898 -1.0965 -1.4419 10788TIP3 H293874 8.239 11.690 3.199 2.1189 -0.3828 0.9984 10789TIP3 OH293875 4.190 0.260 9.995 0.3092 0.5075 -0.2563 10789TIP3 H193876 4.242 0.275 10.075 0.0655 -1.3119 0.2921 10789TIP3 H293877 4.101 0.286 10.019 0.0609 -0.8368 0.3931 10790TIP3 OH293878 9.991 10.084 9.105 0.2602 -0.7975 0.2085 10790TIP3 H193879 9.928 10.011 9.104 0.8803 -1.3407 -0.5617 10790TIP3 H293880 9.979 10.127 9.021 0.4945 -0.5334 0.3102 10791TIP3 OH293881 10.493 8.940 1.579 -0.2943 -0.6138 0.4248 10791TIP3 H193882 10.455 8.990 1.506 1.7825 -0.0452 -0.3562 10791TIP3 H293883 10.492 9.001 1.652 -1.7947 -0.9658 0.7242 10792TIP3 OH293884 7.615 9.425 8.743 0.3636 -0.0628 -0.0506 10792TIP3 H193885 7.575 9.347 8.704 -1.0507 -0.7881 2.6730 10792TIP3 H293886 7.667 9.462 8.671 -0.9720 -2.0308 -2.2010 10793TIP3 OH293887 1.990 3.011 3.847 -0.3617 -0.3409 0.3739 10793TIP3 H193888 1.915 3.049 3.892 -0.6509 -0.1906 -0.2172 10793TIP3 H293889 2.047 3.085 3.828 -1.8321 0.1907 -2.5235 10794TIP3 OH293890 6.128 5.561 3.481 -0.0627 -0.3626 -0.2656 10794TIP3 H193891 6.036 5.535 3.476 -0.2426 -0.2845 1.7064 10794TIP3 H293892 6.136 5.632 3.418 -1.5852 0.2007 0.1147 10795TIP3 OH293893 5.198 3.107 10.582 0.8184 0.6229 -0.1037 10795TIP3 H193894 5.215 3.035 10.522 -0.7487 -0.9623 1.2523 10795TIP3 H293895 5.121 3.151 10.546 0.1080 -0.0976 0.4940 10796TIP3 OH293896 11.395 10.982 1.672 0.3226 0.9867 -0.5414 10796TIP3 H193897 11.411 11.076 1.679 -2.4360 1.4772 0.4509 10796TIP3 H293898 11.321 10.975 1.612 0.9707 -0.6319 -1.1980 10797TIP3 OH293899 10.395 5.187 2.133 -0.3232 0.2056 -0.6104 10797TIP3 H193900 10.385 5.099 2.169 -0.4912 -0.3327 -1.8978 10797TIP3 H293901 10.479 5.219 2.168 0.9458 -1.4322 -1.9912 10798TIP3 OH293902 2.791 8.663 8.195 0.3049 0.3749 -0.3447 10798TIP3 H193903 2.732 8.726 8.236 0.9297 1.1684 -0.6449 10798TIP3 H293904 2.834 8.620 8.269 -1.8242 -1.4249 -0.0515 10799TIP3 OH293905 8.361 11.053 3.831 0.0801 -0.4210 -0.4295 10799TIP3 H193906 8.378 10.978 3.887 1.4128 -0.2317 -0.5667 10799TIP3 H293907 8.390 11.128 3.882 -2.7283 0.2320 0.3811 10800TIP3 OH293908 4.438 8.467 2.427 -0.5316 0.5396 0.0734 10800TIP3 H193909 4.407 8.554 2.400 -2.4173 0.4774 1.8211 10800TIP3 H293910 4.423 8.412 2.350 0.4873 1.6655 -0.9836 10801TIP3 OH293911 0.058 6.546 10.073 0.1640 0.4564 0.5076 10801TIP3 H193912 0.074 6.452 10.084 0.5563 0.3471 -0.8267 10801TIP3 H293913 12.162 6.567 10.141 -2.3399 -1.4344 -1.0949 10802TIP3 OH293914 6.119 5.716 10.552 0.1169 0.3077 0.2224 10802TIP3 H193915 6.211 5.692 10.551 0.8581 2.8006 0.6359 10802TIP3 H293916 6.075 5.646 10.599 1.6276 -1.3742 -0.7547 10803TIP3 OH293917 2.578 0.208 9.627 -0.0175 0.1858 0.3834 10803TIP3 H193918 2.513 0.138 9.632 1.7118 -1.5374 0.0148 10803TIP3 H293919 2.555 0.257 9.549 -2.5236 1.4498 1.7826 10804TIP3 OH293920 0.104 9.924 0.857 0.3369 -0.0713 -0.1639 10804TIP3 H193921 0.156 9.859 0.904 1.9479 0.2310 -1.4146 10804TIP3 H293922 0.138 10.009 0.887 -1.4962 0.2417 1.1889 10805TIP3 OH293923 2.509 0.132 1.380 0.4112 -0.4579 0.0391 10805TIP3 H193924 2.551 0.062 1.331 -0.4110 -0.8726 -0.0885 10805TIP3 H293925 2.423 0.143 1.339 1.2215 1.9330 -1.1945 10806TIP3 OH293926 11.265 11.873 9.001 -0.3655 -0.0755 -0.1503 10806TIP3 H193927 11.178 11.899 8.969 -0.4083 -0.9637 -0.8181 10806TIP3 H293928 11.280 11.787 8.960 -0.3906 -1.2722 2.1887 10807TIP3 OH293929 10.228 5.115 10.472 -0.2229 0.2917 0.4536 10807TIP3 H193930 10.315 5.154 10.470 0.3299 -0.8944 -0.9912 10807TIP3 H293931 10.214 5.085 10.382 -2.1865 0.5663 0.6412 10808TIP3 OH293932 6.831 5.892 9.648 -0.6146 0.3080 -0.0362 10808TIP3 H193933 6.847 5.883 9.742 -0.0964 1.5787 0.0199 10808TIP3 H293934 6.765 5.826 9.628 0.9744 -1.6181 0.7511 10809TIP3 OH293935 1.772 6.309 10.629 0.2763 -0.2906 0.3827 10809TIP3 H193936 1.825 6.250 10.683 0.5383 -0.9404 -0.5492 10809TIP3 H293937 1.695 6.328 10.682 1.3025 0.4568 1.6544 10810TIP3 OH293938 7.643 11.713 8.036 -0.1939 0.4037 -0.9908 10810TIP3 H193939 7.712 11.680 7.979 1.4227 -0.6898 1.3843 10810TIP3 H293940 7.689 11.766 8.101 -1.8734 1.3230 -0.4745 10811TIP3 OH293941 2.286 4.745 2.232 0.4534 0.3820 -0.0853 10811TIP3 H193942 2.215 4.690 2.266 -0.2250 1.8370 0.9920 10811TIP3 H293943 2.269 4.831 2.270 0.1921 1.9673 -3.4076 10812TIP3 OH293944 11.903 3.167 1.870 -0.5649 0.3090 0.3623 10812TIP3 H193945 11.953 3.226 1.927 0.5946 0.6458 -0.9773 10812TIP3 H293946 11.954 3.086 1.868 0.8253 1.1409 -2.1925 10813TIP3 OH293947 4.184 9.484 9.236 -0.0985 -0.2645 0.0052 10813TIP3 H193948 4.193 9.557 9.175 -1.9915 -1.1205 -1.4044 10813TIP3 H293949 4.095 9.492 9.271 0.7977 -0.0518 2.3956 10814TIP3 OH293950 8.414 4.045 2.133 0.1469 0.0411 0.0238 10814TIP3 H193951 8.343 4.001 2.085 -0.0874 -0.5592 0.8781 10814TIP3 H293952 8.370 4.113 2.184 0.3658 0.5286 -0.4278 10815TIP3 OH293953 4.023 8.911 7.684 -0.0531 0.1652 0.2736 10815TIP3 H193954 4.097 8.948 7.636 -0.9166 1.9223 0.2205 10815TIP3 H293955 3.966 8.873 7.617 -0.8006 1.7869 -0.0513 10816TIP3 OH293956 3.980 7.675 1.610 -0.4754 -0.0158 -0.2407 10816TIP3 H193957 4.074 7.656 1.621 -0.0978 2.3908 1.6068 10816TIP3 H293958 3.944 7.663 1.698 -1.6290 0.3828 -0.6516 10817TIP3 OH293959 6.069 6.257 0.887 -0.0932 -0.3926 -0.4107 10817TIP3 H193960 6.094 6.319 0.818 0.6250 -0.5931 -0.3351 10817TIP3 H293961 5.981 6.285 0.913 0.1668 0.5172 -0.4715 10818TIP3 OH293962 9.169 5.827 7.934 -0.0903 -0.1900 0.2107 10818TIP3 H193963 9.237 5.761 7.924 0.1716 0.1114 -0.0109 10818TIP3 H293964 9.094 5.792 7.886 0.0211 -0.3608 0.1600 10819TIP3 OH293965 1.871 10.524 0.797 0.2892 0.5643 -0.2135 10819TIP3 H193966 1.962 10.502 0.815 -0.0725 0.3136 1.4869 10819TIP3 H293967 1.833 10.543 0.883 -1.6045 -0.6534 -0.7023 10820TIP3 OH293968 11.043 7.507 3.434 0.0103 -0.0658 0.5159 10820TIP3 H193969 11.060 7.455 3.512 0.4742 -1.4203 -0.4341 10820TIP3 H293970 10.949 7.498 3.419 -0.3409 1.3918 1.6978 10821TIP3 OH293971 3.957 2.744 9.351 0.1997 -0.5602 0.1535 10821TIP3 H193972 4.024 2.679 9.373 1.5141 0.6020 -0.2892 10821TIP3 H293973 3.926 2.718 9.264 -1.9558 -2.6716 1.4042 10822TIP3 OH293974 4.848 7.142 8.830 0.2757 -0.2830 -0.3064 10822TIP3 H193975 4.940 7.120 8.812 0.9463 0.7926 1.4961 10822TIP3 H293976 4.832 7.106 8.917 -0.9098 -0.1046 -0.4335 10823TIP3 OH293977 11.485 0.736 1.267 -0.1979 -0.0649 0.2473 10823TIP3 H193978 11.521 0.702 1.349 -0.0069 -1.0343 -0.2300 10823TIP3 H293979 11.483 0.661 1.208 0.9501 0.8927 -1.0896 10824TIP3 OH293980 6.462 11.232 9.854 0.2769 -0.2454 0.5113 10824TIP3 H193981 6.453 11.325 9.877 -0.6892 0.6412 -2.8346 10824TIP3 H293982 6.373 11.202 9.837 0.7494 -1.0396 -0.7831 10825TIP3 OH293983 9.414 5.439 0.244 0.2404 -0.3710 -0.5245 10825TIP3 H193984 9.321 5.437 0.269 0.0703 1.8816 -0.7691 10825TIP3 H293985 9.414 5.425 0.150 0.1904 -0.8357 -0.4564 10826TIP3 OH293986 11.249 2.468 9.723 0.0205 -0.8482 -0.0069 10826TIP3 H193987 11.180 2.453 9.787 -0.1781 -0.2002 -0.0614 10826TIP3 H293988 11.207 2.455 9.638 -0.5581 1.3751 -0.1279 10827TIP3 OH293989 7.396 6.664 10.690 0.1700 0.0257 -0.3108 10827TIP3 H193990 7.305 6.661 10.720 0.6073 -0.6191 1.0058 10827TIP3 H293991 7.446 6.692 10.767 1.3213 -1.6150 -0.3970 10828TIP3 OH293992 11.443 11.884 1.714 0.0987 -0.2002 -0.2694 10828TIP3 H193993 11.379 11.926 1.771 1.2901 0.1224 0.8790 10828TIP3 H293994 11.526 11.892 1.761 0.7737 -1.7381 -1.1247 10829TIP3 OH293995 5.145 11.902 10.234 -0.2818 -0.1863 -0.1238 10829TIP3 H193996 5.138 11.811 10.265 -0.2134 -0.7427 -1.6611 10829TIP3 H293997 5.126 11.955 10.311 -1.3864 -1.5140 0.5646 10830TIP3 OH293998 2.529 2.553 8.060 0.2923 -0.2535 -0.5991 10830TIP3 H193999 2.437 2.526 8.071 0.3886 -0.5084 -0.4101 10830TIP3 H294000 2.563 2.558 8.149 0.0247 1.4074 -0.5575 10831TIP3 OH294001 6.979 1.678 3.945 -0.0338 -0.1079 0.2407 10831TIP3 H194002 6.928 1.735 4.002 -1.5329 0.1766 -1.3001 10831TIP3 H294003 6.931 1.679 3.862 -0.1581 -3.6499 0.1464 10832TIP3 OH294004 7.477 11.398 0.479 0.1840 -0.0185 0.4539 10832TIP3 H194005 7.497 11.408 0.386 -3.9891 -1.4052 -0.8185 10832TIP3 H294006 7.517 11.314 0.503 0.6026 -0.0465 -0.3037 10833TIP3 OH294007 6.042 12.150 3.095 -0.0788 -0.8199 -0.2534 10833TIP3 H194008 5.960 12.106 3.117 0.4844 -1.5623 0.4550 10833TIP3 H294009 6.077 12.101 3.021 1.5705 -3.0218 1.8041 10834TIP3 OH294010 5.509 9.456 0.876 0.0357 0.2694 -0.2793 10834TIP3 H194011 5.416 9.435 0.885 -0.1081 1.0715 0.1028 10834TIP3 H294012 5.548 9.376 0.839 -0.4720 -0.7641 1.3172 10835TIP3 OH294013 11.570 4.163 10.781 -0.5588 -0.3831 -0.1863 10835TIP3 H194014 11.580 4.100 10.710 1.2480 1.8310 -2.0615 10835TIP3 H294015 11.486 4.206 10.763 -0.1312 0.1394 -1.0320 10836TIP3 OH294016 1.775 4.412 9.415 -0.2318 0.4425 -0.2566 10836TIP3 H194017 1.748 4.342 9.356 1.7794 -0.4825 -0.1768 10836TIP3 H294018 1.848 4.455 9.369 -0.4880 1.5570 0.3394 10837TIP3 OH294019 8.030 8.305 9.511 0.1310 -0.6334 0.6394 10837TIP3 H194020 8.118 8.277 9.484 0.2791 -0.1209 0.5886 10837TIP3 H294021 7.975 8.229 9.493 -0.0574 0.1109 -2.4999 10838TIP3 OH294022 11.147 0.427 0.324 0.5760 -0.1371 0.6373 10838TIP3 H194023 11.138 0.495 0.391 -1.7891 -0.7959 1.1010 10838TIP3 H294024 11.187 0.353 0.370 -1.6075 -0.8077 1.5990 10839TIP3 OH294025 11.536 2.722 0.906 0.0826 0.1799 0.0745 10839TIP3 H194026 11.593 2.661 0.859 1.3547 0.8315 0.7235 10839TIP3 H294027 11.448 2.683 0.899 0.7942 -1.5145 0.1412 10840TIP3 OH294028 5.270 7.966 1.498 0.1182 -0.2409 0.5243 10840TIP3 H194029 5.327 7.959 1.422 1.0361 0.5936 1.1160 10840TIP3 H294030 5.188 8.003 1.464 0.3174 -0.4295 -0.1549 10841TIP3 OH294031 9.883 9.199 7.873 0.0053 0.5675 -0.0414 10841TIP3 H194032 9.978 9.200 7.875 0.1552 1.7133 -3.1600 10841TIP3 H294033 9.860 9.110 7.845 0.2046 0.5857 -0.2611 10842TIP3 OH294034 9.697 6.226 7.808 -0.2352 0.3297 -0.3036 10842TIP3 H194035 9.766 6.178 7.762 0.8241 -0.0923 1.6179 10842TIP3 H294036 9.724 6.318 7.801 2.3349 0.0261 2.9346 10843TIP3 OH294037 9.932 3.910 3.964 0.8477 0.1286 -0.5077 10843TIP3 H194038 9.892 3.944 4.045 -0.5820 0.0038 -1.1305 10843TIP3 H294039 9.863 3.859 3.923 1.6616 -0.0867 -1.6571 10844TIP3 OH294040 9.177 11.852 9.738 -0.5953 -0.3876 -0.1584 10844TIP3 H194041 9.141 11.936 9.710 1.3333 1.4226 2.3812 10844TIP3 H294042 9.267 11.853 9.706 -0.5661 -1.5463 -0.1457 10845TIP3 OH294043 0.939 5.418 6.852 0.4780 0.4997 -0.7724 10845TIP3 H194044 0.879 5.488 6.878 1.3230 1.3995 -1.2006 10845TIP3 H294045 0.894 5.373 6.781 -0.0864 0.5776 -0.4685 10846TIP3 OH294046 7.494 10.481 3.014 0.3235 0.5746 -0.1333 10846TIP3 H194047 7.441 10.419 2.963 -2.4125 2.3034 0.4269 10846TIP3 H294048 7.576 10.489 2.964 -1.2372 0.2930 -2.9258 10847TIP3 OH294049 11.844 6.904 1.950 0.0469 0.4043 -0.1046 10847TIP3 H194050 11.882 6.896 2.037 -0.6500 -1.9703 0.0671 10847TIP3 H294051 11.757 6.865 1.958 0.7093 -1.8331 -2.2338 10848TIP3 OH294052 9.998 9.430 8.822 -0.3177 0.2548 0.1948 10848TIP3 H194053 9.907 9.459 8.822 -0.7851 -1.1256 -0.7668 10848TIP3 H294054 10.035 9.464 8.741 -0.2012 0.1475 0.2018 10849TIP3 OH294055 6.108 9.320 6.789 -0.2657 -0.8022 0.1191 10849TIP3 H194056 6.142 9.235 6.819 -0.6128 -1.1172 -0.3614 10849TIP3 H294057 6.029 9.335 6.841 -1.0450 -1.4984 -0.8176 10850TIP3 OH294058 10.933 5.813 3.188 0.1734 -0.2661 -0.1221 10850TIP3 H194059 10.856 5.860 3.220 -0.1307 -0.6802 -0.2498 10850TIP3 H294060 10.914 5.721 3.204 -0.4546 -0.6091 -2.4789 10851TIP3 OH294061 11.257 4.195 1.760 0.1428 0.4839 -0.1534 10851TIP3 H194062 11.206 4.250 1.819 -0.0347 -0.6795 0.8068 10851TIP3 H294063 11.299 4.131 1.817 -0.1979 -0.8009 -1.2922 10852TIP3 OH294064 10.180 5.240 0.515 0.2535 0.2393 0.1099 10852TIP3 H194065 10.231 5.208 0.589 -0.7655 0.2434 0.8401 10852TIP3 H294066 10.237 5.304 0.472 1.3506 -0.7120 0.1131 10853TIP3 OH294067 2.674 5.479 10.469 0.1143 0.1223 0.0651 10853TIP3 H194068 2.586 5.515 10.457 -0.4376 -0.6772 1.4565 10853TIP3 H294069 2.710 5.474 10.381 -2.5152 -2.6581 -1.0304 10854TIP3 OH294070 6.700 4.796 9.240 0.5140 -0.1339 -0.0387 10854TIP3 H194071 6.759 4.832 9.174 0.2228 -2.4547 -1.6770 10854TIP3 H294072 6.679 4.708 9.209 -1.5437 -0.4558 1.9556 10855TIP3 OH294073 8.135 3.917 7.993 0.0671 -0.0906 -0.1181 10855TIP3 H194074 8.174 4.000 8.022 -1.8756 0.5145 0.9437 10855TIP3 H294075 8.109 3.934 7.902 0.0721 0.3123 -0.0473 10856TIP3 OH294076 7.712 2.132 8.917 0.4760 0.1498 -0.2287 10856TIP3 H194077 7.673 2.220 8.917 0.5101 0.1673 0.5989 10856TIP3 H294078 7.802 2.145 8.946 0.6587 -0.0933 -0.6668 10857TIP3 OH294079 4.629 0.151 9.638 0.2711 -0.2791 0.0027 10857TIP3 H194080 4.561 0.118 9.697 0.7839 -1.4581 -0.0239 10857TIP3 H294081 4.706 0.098 9.659 1.4338 1.5935 0.6011 10858TIP3 OH294082 5.230 10.124 7.982 0.0195 1.0528 -0.1353 10858TIP3 H194083 5.207 10.033 8.001 1.6101 0.3609 -1.2730 10858TIP3 H294084 5.169 10.149 7.912 0.9081 0.1342 -1.2798 10859TIP3 OH294085 1.848 8.062 7.882 0.3811 0.1799 -0.4663 10859TIP3 H194086 1.854 8.156 7.864 -1.2939 0.5753 0.7318 10859TIP3 H294087 1.854 8.056 7.978 0.2090 -0.9045 -0.5091 10860TIP3 OH294088 3.514 10.001 7.771 0.0505 -0.1221 0.0317 10860TIP3 H194089 3.516 9.930 7.708 -1.8531 0.3000 -0.5664 10860TIP3 H294090 3.471 10.073 7.725 -2.2612 -0.0894 2.0246 10861TIP3 OH294091 4.241 11.647 8.315 -0.1719 0.3226 -0.9201 10861TIP3 H194092 4.146 11.657 8.318 -0.1507 0.2991 1.0581 10861TIP3 H294093 4.259 11.615 8.227 -1.8181 1.9329 -1.9085 10862TIP3 OH294094 10.618 1.360 9.962 0.6451 0.3866 -0.0067 10862TIP3 H194095 10.648 1.397 9.879 0.7733 4.1826 1.5241 10862TIP3 H294096 10.695 1.314 9.996 1.4632 1.1513 -0.7612 10863TIP3 OH294097 6.246 4.045 1.128 -0.1512 -0.2061 -0.0166 10863TIP3 H194098 6.207 4.033 1.041 0.9240 -1.9832 -0.2967 10863TIP3 H294099 6.333 4.006 1.122 1.2940 2.5588 0.9520 10864TIP3 OH294100 6.335 9.796 10.246 -0.5521 0.3025 0.0573 10864TIP3 H194101 6.385 9.811 10.326 -0.2704 -0.4866 0.0351 10864TIP3 H294102 6.365 9.864 10.185 0.0847 0.1818 0.2316 10865TIP3 OH294103 8.163 8.624 10.797 -0.3941 0.1379 -0.2123 10865TIP3 H194104 8.083 8.641 10.747 -1.9806 -0.9396 1.8232 10865TIP3 H294105 8.169 8.697 10.859 1.4941 1.3968 -1.7380 10866TIP3 OH294106 7.617 0.110 8.370 -0.4984 -0.4562 -0.0460 10866TIP3 H194107 7.659 0.192 8.347 -0.1570 -0.4785 0.4822 10866TIP3 H294108 7.603 0.065 8.286 -0.2363 -0.0809 -0.2886 10867TIP3 OH294109 2.409 10.169 0.843 0.4317 -0.0177 -0.4042 10867TIP3 H194110 2.430 10.256 0.876 -0.5647 -0.5448 1.8568 10867TIP3 H294111 2.479 10.113 0.878 0.3083 -0.3378 -0.6682 10868TIP3 OH294112 4.613 11.266 10.229 -0.0668 -0.0083 0.1635 10868TIP3 H194113 4.556 11.281 10.153 -0.4377 -0.2726 0.3814 10868TIP3 H294114 4.558 11.290 10.304 -0.6447 -2.2437 0.5234 10869TIP3 OH294115 0.465 8.099 2.482 0.8920 0.0394 0.2227 10869TIP3 H194116 0.521 8.084 2.405 1.9147 -0.7581 1.0849 10869TIP3 H294117 0.408 8.022 2.485 1.2484 -0.2205 0.5669 10870TIP3 OH294118 10.861 12.165 7.815 -0.1860 -0.2812 0.1516 10870TIP3 H194119 10.909 12.112 7.878 0.5789 -2.3433 -2.0320 10870TIP3 H294120 10.925 0.061 7.783 -0.0966 -0.3287 0.2388 10871TIP3 OH294121 8.441 5.763 2.607 -0.3077 -0.0852 -0.4796 10871TIP3 H194122 8.408 5.825 2.542 -1.2665 2.1415 1.9423 10871TIP3 H294123 8.533 5.785 2.617 0.0716 -1.0423 -1.6596 10872TIP3 OH294124 6.411 9.636 7.917 0.1333 0.0829 -0.1270 10872TIP3 H194125 6.471 9.635 7.991 -1.9084 2.6084 1.7289 10872TIP3 H294126 6.420 9.723 7.878 -2.0178 0.4659 0.0574 10873TIP3 OH294127 3.837 1.059 1.519 -1.2412 -0.3390 0.0407 10873TIP3 H194128 3.858 0.981 1.571 1.0469 0.6662 0.7326 10873TIP3 H294129 3.840 1.131 1.581 0.7992 0.8008 -1.2849 10874TIP3 OH294130 11.790 7.314 10.173 -0.2880 0.0872 0.8575 10874TIP3 H194131 11.749 7.334 10.088 -0.8062 -1.6092 0.6729 10874TIP3 H294132 11.861 7.378 10.181 -0.4456 0.5018 -0.6934 10875TIP3 OH294133 10.887 11.985 8.472 -0.3331 0.4460 0.4297 10875TIP3 H194134 10.855 12.073 8.454 -2.3806 -0.4401 -0.5962 10875TIP3 H294135 10.870 11.972 8.565 -1.7530 0.5228 0.2096 10876TIP3 OH294136 5.952 0.455 8.087 -0.0613 0.0606 0.1062 10876TIP3 H194137 5.991 0.515 8.151 0.2419 -0.4972 0.4548 10876TIP3 H294138 6.007 0.463 8.009 -0.2144 0.4729 0.0396 10877TIP3 OH294139 8.149 4.051 0.217 0.1277 0.1799 0.0278 10877TIP3 H194140 8.180 4.104 0.143 -0.2042 0.3284 -0.0058 10877TIP3 H294141 8.229 4.020 0.259 0.3492 1.3486 0.5215 10878TIP3 OH294142 7.297 1.025 10.713 -0.0293 -0.5535 -0.2326 10878TIP3 H194143 7.228 0.979 10.665 -1.9213 -2.0550 3.5303 10878TIP3 H294144 7.372 0.967 10.708 -0.6841 -1.4342 -0.1373 10879TIP3 OH294145 10.212 2.052 9.502 0.1222 -0.1166 0.1820 10879TIP3 H194146 10.173 2.105 9.433 0.2581 -0.0647 0.1433 10879TIP3 H294147 10.168 2.081 9.582 0.4569 0.3168 0.2117 10880TIP3 OH294148 5.273 4.811 9.350 -0.1356 0.0508 0.4006 10880TIP3 H194149 5.213 4.859 9.292 -0.0633 0.1261 0.3874 10880TIP3 H294150 5.333 4.878 9.383 -0.0912 -0.0158 0.4551 10881TIP3 OH294151 9.959 0.359 8.751 -0.7810 0.0306 0.5096 10881TIP3 H194152 9.980 0.278 8.706 -0.5523 0.8976 -1.0366 10881TIP3 H294153 10.033 0.417 8.732 -0.9955 0.6385 1.4697 10882TIP3 OH294154 4.145 9.729 9.893 -0.2196 -0.8217 0.2282 10882TIP3 H194155 4.087 9.656 9.915 0.1420 -0.9082 0.9052 10882TIP3 H294156 4.156 9.776 9.975 -1.6498 0.8801 -0.4785 10883TIP3 OH294157 9.656 4.354 0.233 -0.4636 0.8620 0.0891 10883TIP3 H194158 9.742 4.393 0.250 0.4468 -0.8396 -0.3838 10883TIP3 H294159 9.653 4.277 0.290 -0.0951 -1.1701 -2.4161 10884TIP3 OH294160 9.751 0.331 2.443 -1.0942 -0.2056 -0.0479 10884TIP3 H194161 9.659 0.354 2.455 -1.1371 -0.4185 0.0285 10884TIP3 H294162 9.768 0.348 2.351 -1.1887 -0.0874 -0.0431 10885TIP3 OH294163 2.122 3.702 1.270 0.6986 -0.2287 0.2473 10885TIP3 H194164 2.034 3.703 1.233 0.8692 -1.0796 -0.1838 10885TIP3 H294165 2.118 3.638 1.341 1.0642 -0.5423 -0.0112 10886TIP3 OH294166 4.030 5.133 0.334 -0.1613 -0.0384 0.5144 10886TIP3 H194167 4.060 5.054 0.380 -1.5209 -0.7146 0.2836 10886TIP3 H294168 4.041 5.112 0.241 2.9971 1.4847 0.3854 10887TIP3 OH294169 5.365 10.833 3.602 -0.5392 0.1844 0.0442 10887TIP3 H194170 5.440 10.839 3.660 0.1786 -0.4317 -0.7884 10887TIP3 H294171 5.393 10.877 3.522 -1.5457 1.1162 0.1798 10888TIP3 OH294172 4.842 7.746 0.803 -0.2881 -0.0032 -0.1567 10888TIP3 H194173 4.774 7.744 0.735 -0.8086 -0.8146 0.3687 10888TIP3 H294174 4.910 7.802 0.767 -1.4858 1.3287 -0.4745 10889TIP3 OH294175 7.111 9.141 2.164 -0.5031 0.0029 0.3447 10889TIP3 H194176 7.056 9.129 2.242 -1.2897 -1.9978 -0.4577 10889TIP3 H294177 7.126 9.053 2.132 -0.3710 0.7943 -1.9032 10890TIP3 OH294178 11.783 8.437 8.047 -0.3267 0.2864 -0.0707 10890TIP3 H194179 11.869 8.398 8.031 -0.2218 0.9114 -1.1507 10890TIP3 H294180 11.747 8.388 8.121 1.2355 0.4683 0.8530 10891TIP3 OH294181 9.130 11.610 1.647 0.1715 0.6440 0.5297 10891TIP3 H194182 9.059 11.602 1.711 -0.5558 -0.7211 -0.4085 10891TIP3 H294183 9.210 11.592 1.698 -0.2395 1.0802 1.3544 10892TIP3 OH294184 10.967 5.718 2.686 -0.1490 -0.4472 0.3782 10892TIP3 H194185 10.969 5.704 2.591 -2.2732 -2.0002 0.4725 10892TIP3 H294186 11.046 5.675 2.718 1.7693 1.9637 -0.7869 10893TIP3 OH294187 6.005 4.141 9.888 -0.0595 -0.1773 0.5317 10893TIP3 H194188 5.951 4.066 9.912 -0.2252 -0.6368 -1.1461 10893TIP3 H294189 5.945 4.201 9.844 0.6495 -0.4495 -0.8639 10894TIP3 OH294190 0.160 11.522 8.130 0.3449 0.0510 0.0959 10894TIP3 H194191 0.221 11.450 8.118 -1.2414 -1.1046 -1.6380 10894TIP3 H294192 0.202 11.597 8.087 1.1453 -0.3433 0.1784 10895TIP3 OH294193 1.129 6.131 10.699 0.5475 -0.2164 0.1535 10895TIP3 H194194 1.096 6.085 10.622 1.5972 -0.1336 -0.3651 10895TIP3 H294195 1.146 6.221 10.669 0.9908 -0.1877 0.4679 10896TIP3 OH294196 0.702 5.271 8.925 -0.2446 0.5295 0.1463 10896TIP3 H194197 0.726 5.259 8.833 -1.6383 -0.5788 -0.1124 10896TIP3 H294198 0.736 5.358 8.948 -0.5292 1.1506 -1.6477 10897TIP3 OH294199 7.302 8.140 0.987 0.1216 1.1613 -0.5416 10897TIP3 H194200 7.385 8.130 0.939 0.5428 -1.0366 0.5136 10897TIP3 H294201 7.247 8.069 0.954 -0.5748 1.3336 0.2400 10898TIP3 OH294202 2.574 7.864 1.194 -0.0233 0.3618 -0.6493 10898TIP3 H194203 2.666 7.877 1.169 0.3477 0.3398 0.6220 10898TIP3 H294204 2.561 7.925 1.267 -0.9858 0.2537 -0.7254 10899TIP3 OH294205 8.717 0.914 2.924 -0.3191 -0.3062 -0.3197 10899TIP3 H194206 8.708 0.887 3.015 -0.8483 -0.2048 -0.3370 10899TIP3 H294207 8.691 0.837 2.873 0.9838 -0.7132 -0.4063 10900TIP3 OH294208 0.632 8.117 9.626 -0.1272 0.3883 -0.3717 10900TIP3 H194209 0.555 8.172 9.638 -0.0172 0.4505 0.0653 10900TIP3 H294210 0.701 8.161 9.676 -0.1665 -0.4096 0.4028 10901TIP3 OH294211 1.412 5.470 3.222 -0.4842 -0.3803 -0.1777 10901TIP3 H194212 1.377 5.515 3.145 1.0980 0.7068 -0.3195 10901TIP3 H294213 1.429 5.540 3.285 0.9190 -0.9103 0.0586 10902TIP3 OH294214 0.002 10.034 7.732 0.5650 -0.0965 0.2022 10902TIP3 H194215 12.134 9.995 7.653 0.5124 -1.9885 1.0971 10902TIP3 H294216 0.077 10.085 7.702 1.5123 -2.0370 -0.9690 10903TIP3 OH294217 3.695 3.168 1.902 -0.0362 0.4866 0.2489 10903TIP3 H194218 3.765 3.226 1.933 2.3424 -2.2481 0.3605 10903TIP3 H294219 3.638 3.158 1.979 0.6426 1.0444 0.8458 10904TIP3 OH294220 9.578 7.897 1.836 0.1925 -0.5170 -0.3972 10904TIP3 H194221 9.645 7.946 1.884 1.2553 -2.3800 0.1359 10904TIP3 H294222 9.501 7.902 1.891 1.0416 -1.5803 0.9426 10905TIP3 OH294223 4.316 1.837 2.006 0.5790 -0.7155 -0.1483 10905TIP3 H194224 4.353 1.794 1.928 -0.2777 0.8101 -1.4511 10905TIP3 H294225 4.229 1.799 2.015 -0.2636 0.7853 -1.4298 10906TIP3 OH294226 6.983 12.109 2.637 0.4068 -0.1961 -0.0080 10906TIP3 H194227 6.900 12.118 2.590 0.5518 0.7740 -0.0912 10906TIP3 H294228 6.963 12.136 2.726 0.5989 -0.1320 0.0149 10907TIP3 OH294229 1.055 7.110 8.970 0.7222 -0.1433 -0.2033 10907TIP3 H194230 1.088 7.119 8.881 -0.0154 -0.2964 -0.4920 10907TIP3 H294231 0.999 7.186 8.984 0.2758 -0.4829 -0.1174 10908TIP3 OH294232 7.198 4.764 0.425 -0.5787 -1.0565 0.0492 10908TIP3 H194233 7.174 4.851 0.458 0.2120 -0.8939 0.2297 10908TIP3 H294234 7.294 4.765 0.424 -0.5650 -1.9154 0.0130 10909TIP3 OH294235 10.414 5.456 3.719 -0.4004 -0.5252 -0.1772 10909TIP3 H194236 10.319 5.444 3.712 -0.5471 0.1671 0.5350 10909TIP3 H294237 10.433 5.532 3.665 -0.1171 -1.1608 -0.9995 10910TIP3 OH294238 2.730 10.554 0.742 0.4247 0.2780 1.1726 10910TIP3 H194239 2.809 10.608 0.742 -0.6247 1.8763 1.1404 10910TIP3 H294240 2.688 10.573 0.658 -0.3581 0.0052 1.4989 10911TIP3 OH294241 5.408 11.521 0.379 0.2309 0.3509 -0.2355 10911TIP3 H194242 5.390 11.430 0.357 -1.3889 0.2145 1.4697 10911TIP3 H294243 5.369 11.572 0.307 0.4419 -0.2413 -0.7793 10912TIP3 OH294244 0.439 8.846 1.648 -0.9281 0.1146 -0.3442 10912TIP3 H194245 0.474 8.790 1.579 0.0840 -0.7482 0.8233 10912TIP3 H294246 0.347 8.857 1.625 -0.8534 -1.0025 -1.2798 10913TIP3 OH294247 3.427 1.155 1.111 0.6817 0.1596 0.2639 10913TIP3 H194248 3.401 1.231 1.163 -1.6484 -1.6715 1.9853 10913TIP3 H294249 3.511 1.129 1.149 1.3747 1.6484 -0.1640 10914TIP3 OH294250 4.130 10.427 10.012 -0.2322 -0.2182 0.2570 10914TIP3 H194251 4.109 10.491 10.079 1.1957 -1.0234 1.5444 10914TIP3 H294252 4.108 10.470 9.929 -0.5943 1.3901 1.1556 10915TIP3 OH294253 4.582 8.220 3.091 0.3076 0.3685 -0.1480 10915TIP3 H194254 4.526 8.207 3.014 0.1706 -2.1210 0.2974 10915TIP3 H294255 4.542 8.165 3.158 1.7626 0.6917 1.0167 10916TIP3 OH294256 1.155 2.087 9.575 -0.1887 -0.8667 -0.2551 10916TIP3 H194257 1.174 1.999 9.606 -1.1836 -1.1090 -0.3048 10916TIP3 H294258 1.191 2.145 9.642 0.5009 -1.3042 -0.2442 10917TIP3 OH294259 8.409 5.164 9.517 -0.2240 -0.5200 0.0352 10917TIP3 H194260 8.421 5.130 9.429 -1.6994 -0.8917 -0.0445 10917TIP3 H294261 8.382 5.088 9.569 -2.0842 0.1796 0.1715 10918TIP3 OH294262 7.926 10.912 1.234 0.0049 0.0510 1.0591 10918TIP3 H194263 7.899 10.832 1.187 1.4757 -0.1012 0.4331 10918TIP3 H294264 7.865 10.917 1.308 -1.5621 -0.4050 -0.1401 10919TIP3 OH294265 11.588 3.238 0.327 0.8848 0.1613 -0.1691 10919TIP3 H194266 11.505 3.276 0.354 0.6687 -1.0602 1.0119 10919TIP3 H294267 11.649 3.260 0.397 1.7031 1.4324 -1.2421 10920TIP3 OH294268 2.287 7.658 10.326 0.1337 -0.4543 -0.2775 10920TIP3 H194269 2.326 7.579 10.364 1.8890 -0.1443 -1.3214 10920TIP3 H294270 2.306 7.727 10.390 0.4964 -0.4873 -0.3443 10921TIP3 OH294271 5.041 7.082 9.640 0.3129 0.2590 0.1098 10921TIP3 H194272 5.067 7.036 9.560 1.3218 -1.8909 1.5848 10921TIP3 H294273 5.098 7.159 9.643 0.8504 -0.0855 -0.7831 10922TIP3 OH294274 0.309 11.469 2.068 -0.0432 -0.6147 -0.1977 10922TIP3 H194275 0.300 11.509 2.155 -0.9162 1.3837 -1.1517 10922TIP3 H294276 0.223 11.482 2.027 -0.3355 -3.3909 -0.6697 10923TIP3 OH294277 4.587 9.497 2.740 -0.0282 0.2464 0.2143 10923TIP3 H194278 4.640 9.473 2.664 -1.3023 -0.5296 -0.4640 10923TIP3 H294279 4.551 9.415 2.772 -1.0925 0.7744 0.4367 10924TIP3 OH294280 7.618 5.001 3.910 -0.3393 0.0097 -0.1646 10924TIP3 H194281 7.700 4.952 3.905 -0.3205 -0.1303 1.0785 10924TIP3 H294282 7.634 5.081 3.859 0.5205 -0.0845 -0.0551 10925TIP3 OH294283 10.844 2.072 9.971 -0.4058 0.1386 -0.0787 10925TIP3 H194284 10.928 2.041 9.937 -1.1057 -1.1958 -0.6776 10925TIP3 H294285 10.781 2.049 9.903 -1.4117 0.1300 0.8347 10926TIP3 OH294286 10.728 4.631 2.008 -0.4211 0.4654 0.2720 10926TIP3 H194287 10.701 4.578 1.933 1.4493 1.4849 -1.2067 10926TIP3 H294288 10.807 4.589 2.041 0.5052 1.7213 -0.2788 10927TIP3 OH294289 11.032 10.361 10.315 0.0219 -0.1485 -0.5822 10927TIP3 H194290 11.082 10.402 10.244 -0.0888 1.2993 0.1242 10927TIP3 H294291 11.075 10.277 10.330 0.4389 -0.1963 -1.9182 10928TIP3 OH294292 0.110 1.947 10.040 -0.1457 -0.3175 0.4574 10928TIP3 H194293 0.178 1.882 10.057 0.5794 0.2529 -0.1524 10928TIP3 H294294 0.135 2.023 10.092 0.0136 0.1016 -0.2159 10929TIP3 OH294295 2.756 7.387 8.089 0.1274 0.2697 -0.2127 10929TIP3 H194296 2.727 7.449 8.021 -1.8027 -1.4153 -1.0308 10929TIP3 H294297 2.688 7.393 8.156 -0.1054 -0.9691 -0.3226 10930TIP3 OH294298 8.739 7.277 9.128 0.0694 -0.6584 0.1095 10930TIP3 H194299 8.689 7.287 9.209 -0.2401 -0.1549 -0.1429 10930TIP3 H294300 8.830 7.293 9.153 -0.0133 -0.6073 0.3745 10931TIP3 OH294301 4.335 8.701 2.303 -0.0404 -0.0634 -0.1397 10931TIP3 H194302 4.324 8.796 2.308 -1.4438 -0.1630 -0.7774 10931TIP3 H294303 4.285 8.675 2.226 0.9103 -1.2511 -0.3870 10932TIP3 OH294304 2.349 9.741 8.395 0.2790 0.1505 0.1655 10932TIP3 H194305 2.313 9.731 8.483 -1.6336 2.7570 -0.1815 10932TIP3 H294306 2.305 9.673 8.344 1.5356 -1.5017 1.1853 10933TIP3 OH294307 0.286 4.499 1.553 0.0618 -0.2937 -0.1726 10933TIP3 H194308 0.223 4.498 1.482 0.6689 0.4562 -0.7403 10933TIP3 H294309 0.236 4.470 1.630 -0.9523 0.2438 -0.6093 10934TIP3 OH294310 12.163 6.840 10.932 0.5884 0.1489 0.0489 10934TIP3 H194311 12.101 6.801 10.871 0.5652 1.2999 -0.6786 10934TIP3 H294312 12.110 6.887 10.996 0.5777 -1.5240 1.3608 10935TIP3 OH294313 9.936 2.946 7.195 0.3683 -0.2605 0.8450 10935TIP3 H194314 9.867 2.993 7.149 -0.2766 -0.1152 1.9323 10935TIP3 H294315 9.940 2.861 7.151 -0.4035 -0.2172 0.6827 10936TIP3 OH294316 9.976 10.610 9.922 0.9504 0.0220 -0.0124 10936TIP3 H194317 10.036 10.556 9.974 -1.0054 -1.8361 0.4412 10936TIP3 H294318 9.903 10.627 9.981 0.7606 1.8158 -0.7094 10937TIP3 OH294319 3.632 11.310 0.684 0.2388 0.6369 -0.2913 10937TIP3 H194320 3.687 11.233 0.668 0.6072 0.8553 -0.0940 10937TIP3 H294321 3.663 11.375 0.622 -0.5335 0.4076 -0.9305 10938TIP3 OH294322 2.095 0.103 1.863 0.1828 -0.2007 0.3866 10938TIP3 H194323 2.027 0.131 1.801 1.4545 0.7622 -0.6338 10938TIP3 H294324 2.049 0.047 1.925 -1.5173 0.3266 -0.3349 10939TIP3 OH294325 9.669 8.237 9.024 -0.2175 -0.0750 -0.5779 10939TIP3 H194326 9.650 8.331 9.023 1.2739 0.2669 0.1591 10939TIP3 H294327 9.611 8.202 9.092 -0.8414 0.2870 -0.9107 10940TIP3 OH294328 2.765 6.626 9.577 -0.1903 -0.2378 -0.5611 10940TIP3 H194329 2.677 6.659 9.593 0.0888 0.2017 0.0870 10940TIP3 H294330 2.823 6.696 9.606 0.3938 -0.9425 0.0115 10941TIP3 OH294331 7.616 9.323 7.935 -0.0797 0.2199 -0.2538 10941TIP3 H194332 7.619 9.397 7.873 0.7679 0.0838 -0.3870 10941TIP3 H294333 7.538 9.275 7.910 0.2673 0.1495 -1.2601 10942TIP3 OH294334 10.120 1.489 9.110 -0.2007 0.3579 -0.6617 10942TIP3 H194335 10.178 1.525 9.177 -0.8868 0.9690 -0.3911 10942TIP3 H294336 10.144 1.535 9.030 -0.0505 0.3359 -0.6293 10943TIP3 OH294337 12.163 0.103 3.192 0.3573 0.2899 -0.3645 10943TIP3 H194338 12.069 0.086 3.197 0.1805 1.2156 -0.4044 10943TIP3 H294339 0.015 0.096 3.098 0.3925 -0.1988 -0.3243 10944TIP3 OH294340 9.228 0.142 0.327 0.3245 0.7510 0.2942 10944TIP3 H194341 9.246 0.208 0.260 -1.5901 0.8269 -0.1831 10944TIP3 H294342 9.150 0.174 0.372 -0.5368 -1.0630 0.1825 10945TIP3 OH294343 0.685 5.658 9.539 -0.0136 0.1739 -0.8032 10945TIP3 H194344 0.624 5.598 9.582 1.4927 -2.7016 -2.4205 10945TIP3 H294345 0.644 5.678 9.455 1.5402 -2.6100 -2.3554 10946TIP3 OH294346 8.818 3.463 2.030 -0.3634 -0.1323 0.2616 10946TIP3 H194347 8.782 3.375 2.020 -0.5234 -0.0388 0.0153 10946TIP3 H294348 8.807 3.503 1.944 -0.4051 0.1723 0.4101 10947TIP3 OH294349 10.034 8.064 8.021 0.1371 0.0606 -0.1458 10947TIP3 H194350 9.964 8.101 8.074 -0.2841 -0.1356 -0.5677 10947TIP3 H294351 10.111 8.117 8.043 -0.1189 0.2151 0.3854 10948TIP3 OH294352 7.984 2.545 9.512 -0.5433 -0.3798 0.1242 10948TIP3 H194353 8.074 2.531 9.542 -0.2100 -1.6677 -1.3435 10948TIP3 H294354 7.930 2.536 9.591 0.7035 2.0932 1.3498 10949TIP3 OH294355 5.777 7.733 0.407 0.0452 -0.5037 0.1733 10949TIP3 H194356 5.806 7.761 0.321 -1.5170 0.5318 -0.0557 10949TIP3 H294357 5.813 7.797 0.468 1.2995 -1.3370 0.3383 10950TIP3 OH294358 6.723 1.986 8.972 -0.2301 -0.0658 0.4546 10950TIP3 H194359 6.651 1.977 8.910 -0.7202 -1.5230 1.1974 10950TIP3 H294360 6.740 1.897 9.003 0.1436 0.5788 2.2255 10951TIP3 OH294361 1.968 8.999 1.591 -0.1141 -0.4754 0.1387 10951TIP3 H194362 1.967 9.038 1.678 -0.4386 0.9841 -0.4871 10951TIP3 H294363 2.010 8.914 1.603 2.5529 0.8708 1.2489 10952TIP3 OH294364 9.532 2.312 11.027 0.8312 0.2176 0.3446 10952TIP3 H194365 9.613 2.351 10.991 -0.3172 1.1981 -1.3242 10952TIP3 H294366 9.513 2.239 10.968 0.3070 0.2097 0.5206 10953TIP3 OH294367 6.963 11.416 9.394 -0.7173 -0.2943 1.1239 10953TIP3 H194368 7.013 11.491 9.361 -0.4042 -1.2193 -0.6826 10953TIP3 H294369 6.871 11.443 9.388 -0.6966 -0.4934 -0.9042 10954TIP3 OH294370 5.546 2.377 2.702 -0.2806 -0.0495 0.1745 10954TIP3 H194371 5.595 2.344 2.627 -0.7764 0.8832 -0.5863 10954TIP3 H294372 5.602 2.443 2.742 -1.3289 1.9526 -1.4545 10955TIP3 OH294373 4.746 0.861 2.873 -0.1457 0.3749 0.1334 10955TIP3 H194374 4.770 0.933 2.814 -0.3605 1.2206 1.0505 10955TIP3 H294375 4.744 0.784 2.817 0.3964 1.0295 -0.8181 10956TIP3 OH294376 2.705 7.537 8.858 -0.0947 -0.0424 0.0198 10956TIP3 H194377 2.612 7.544 8.879 -0.0985 -0.8212 0.3112 10956TIP3 H294378 2.737 7.468 8.916 0.6608 0.2028 -0.0972 10957TIP3 OH294379 3.445 4.295 1.672 0.2703 -0.1680 -0.1964 10957TIP3 H194380 3.406 4.241 1.603 -1.0629 1.6807 -0.9662 10957TIP3 H294381 3.383 4.291 1.744 0.5362 -0.2497 0.0292 10958TIP3 OH294382 12.078 10.436 2.249 -0.5181 0.2371 -0.1183 10958TIP3 H194383 0.003 10.416 2.258 -0.5678 -1.3755 -2.3982 10958TIP3 H294384 12.073 10.496 2.175 -1.2408 1.2978 0.7551 10959TIP3 OH294385 6.955 0.132 10.574 0.3601 -0.3692 0.2303 10959TIP3 H194386 6.956 0.186 10.653 0.7214 0.2937 -0.2209 10959TIP3 H294387 6.863 0.108 10.563 0.0339 0.9404 -0.0750 10960TIP3 OH294388 8.735 1.975 2.293 0.0936 -0.2762 0.3353 10960TIP3 H194389 8.694 2.032 2.358 -0.4901 -0.0184 -0.2523 10960TIP3 H294390 8.750 2.032 2.217 -1.2481 -1.0742 -0.5614 10961TIP3 OH294391 9.958 2.116 9.963 -0.1605 -0.0645 -0.3395 10961TIP3 H194392 9.874 2.075 9.984 -0.7296 1.1362 -0.1994 10961TIP3 H294393 9.989 2.150 10.047 0.5454 -0.6161 -0.3668 10962TIP3 OH294394 0.615 0.495 9.676 0.3187 -0.1074 -0.3620 10962TIP3 H194395 0.558 0.502 9.600 0.8118 0.7379 -0.6701 10962TIP3 H294396 0.587 0.566 9.734 -0.3760 -1.0516 0.4708 10963TIP3 OH294397 7.064 10.416 0.598 0.1657 0.0182 0.0116 10963TIP3 H194398 7.082 10.334 0.552 -1.2204 -0.7484 0.7920 10963TIP3 H294399 7.047 10.390 0.688 0.7582 1.2956 0.5170 10964TIP3 OH294400 2.425 8.569 7.859 0.0517 -0.7973 -0.3197 10964TIP3 H194401 2.482 8.645 7.859 0.3473 -1.0179 -0.5210 10964TIP3 H294402 2.393 8.563 7.769 -0.8138 -0.2829 -0.0567 10965TIP3 OH294403 10.616 3.477 2.171 -0.0211 0.5064 0.6732 10965TIP3 H194404 10.625 3.437 2.084 -1.4929 2.7948 -0.6336 10965TIP3 H294405 10.589 3.567 2.153 -0.4072 1.0454 3.5405 10966TIP3 OH294406 7.396 0.747 0.726 -0.2650 -0.3146 0.7990 10966TIP3 H194407 7.429 0.796 0.651 -1.1448 0.5161 0.9395 10966TIP3 H294408 7.472 0.700 0.760 0.4382 0.4038 0.2302 10967TIP3 OH294409 4.433 2.893 2.524 0.0220 -0.9858 -0.2066 10967TIP3 H194410 4.347 2.905 2.563 1.4244 0.7253 2.7614 10967TIP3 H294411 4.475 2.827 2.580 1.4419 0.0391 -0.0146 10968TIP3 OH294412 3.083 7.810 7.359 0.5293 -0.4036 -0.7548 10968TIP3 H194413 3.160 7.799 7.304 1.3352 -1.7806 0.5727 10968TIP3 H294414 3.044 7.892 7.330 0.7569 -1.1607 -3.5109 10969TIP3 OH294415 1.972 7.914 1.291 0.3077 0.0455 -0.1115 10969TIP3 H194416 2.040 7.857 1.327 0.6430 -0.2664 -1.1978 10969TIP3 H294417 1.993 8.001 1.326 -0.1901 -0.4677 1.5266 10970TIP3 OH294418 1.454 8.421 9.302 -0.2774 0.0841 -0.2965 10970TIP3 H194419 1.409 8.343 9.270 0.5261 -0.8854 0.8633 10970TIP3 H294420 1.545 8.393 9.316 0.2826 1.5079 -0.8295 10971TIP3 OH294421 7.624 4.345 8.805 -0.4807 0.2016 -0.6419 10971TIP3 H194422 7.576 4.405 8.861 -1.1140 -0.5085 -0.4006 10971TIP3 H294423 7.667 4.285 8.866 0.6943 0.7904 -0.8516 10972TIP3 OH294424 1.956 6.528 10.677 0.1733 0.0652 0.0161 10972TIP3 H194425 1.863 6.519 10.660 0.0467 0.1746 0.6339 10972TIP3 H294426 1.993 6.441 10.658 -0.2459 -0.3310 0.9676 10973TIP3 OH294427 7.964 6.938 1.499 0.3944 -0.8806 -0.1078 10973TIP3 H194428 7.916 6.887 1.564 1.3120 0.8640 2.0694 10973TIP3 H294429 7.989 6.874 1.432 -2.7247 -2.2802 -0.0901 10974TIP3 OH294430 2.871 8.154 8.958 0.0920 0.1058 -0.1668 10974TIP3 H194431 2.906 8.127 8.873 -2.1820 -1.1339 -0.8000 10974TIP3 H294432 2.881 8.076 9.014 2.1601 1.1134 0.9591 10975TIP3 OH294433 3.146 11.140 3.805 -0.0081 0.4010 -0.1373 10975TIP3 H194434 3.055 11.168 3.796 -0.8825 -2.3983 -1.0458 10975TIP3 H294435 3.149 11.094 3.889 1.0708 1.9601 0.7352 10976TIP3 OH294436 11.631 1.099 2.941 -0.1028 0.0260 -0.0347 10976TIP3 H194437 11.568 1.061 2.880 -1.9050 0.2293 1.6014 10976TIP3 H294438 11.714 1.100 2.893 -0.8233 -2.3465 -1.4731 10977TIP3 OH294439 11.298 0.795 1.000 0.5854 0.0866 0.1525 10977TIP3 H194440 11.211 0.764 1.027 0.5374 -1.1385 -1.2788 10977TIP3 H294441 11.359 0.734 1.041 0.9130 1.6175 2.1098 10978TIP3 OH294442 7.840 8.030 10.180 0.1029 -0.2945 0.3155 10978TIP3 H194443 7.876 7.966 10.241 -0.7890 0.3510 1.5600 10978TIP3 H294444 7.759 8.059 10.221 -0.1472 0.7116 -0.8349 10979TIP3 OH294445 8.909 5.287 8.768 -0.6788 0.1157 -0.0215 10979TIP3 H194446 8.820 5.291 8.733 -0.5705 0.6950 -0.2460 10979TIP3 H294447 8.952 5.365 8.733 -0.3294 0.2836 0.7516 10980TIP3 OH294448 3.032 3.923 2.512 -0.1188 -1.0368 0.0196 10980TIP3 H194449 3.025 4.003 2.565 1.0102 -0.7921 -0.1743 10980TIP3 H294450 3.122 3.922 2.482 -0.5928 -1.4607 -1.4779 10981TIP3 OH294451 9.101 3.564 0.496 -0.0558 -0.4229 0.2136 10981TIP3 H194452 9.134 3.582 0.408 -0.4760 2.3858 0.5531 10981TIP3 H294453 9.162 3.608 0.555 -1.8247 1.0432 1.0765 10982TIP3 OH294454 5.748 4.468 2.818 0.1519 -0.3002 -0.5652 10982TIP3 H194455 5.741 4.532 2.889 0.1458 0.6975 -1.4353 10982TIP3 H294456 5.830 4.490 2.774 0.4339 -1.2614 -0.5475 10983TIP3 OH294457 9.511 3.542 8.392 0.1455 -0.1633 0.4069 10983TIP3 H194458 9.481 3.485 8.463 0.5052 1.9728 2.3850 10983TIP3 H294459 9.597 3.573 8.421 -0.5647 2.3402 0.0761 10984TIP3 OH294460 11.521 4.962 8.788 -0.0488 -0.0870 -0.1414 10984TIP3 H194461 11.523 4.890 8.851 0.4038 -0.0452 -0.1035 10984TIP3 H294462 11.478 5.034 8.835 -4.0069 -1.3964 -1.3467 10985TIP3 OH294463 0.411 9.270 2.223 0.7723 -0.3902 0.0396 10985TIP3 H194464 0.464 9.224 2.158 0.7769 -0.3998 0.0501 10985TIP3 H294465 0.466 9.271 2.302 1.5818 1.3236 -0.4924 10986TIP3 OH294466 3.400 4.976 8.590 0.0390 0.6029 -0.5626 10986TIP3 H194467 3.332 4.917 8.625 0.1825 -0.0931 -1.4228 10986TIP3 H294468 3.482 4.939 8.624 0.1527 0.1161 -1.3442 10987TIP3 OH294469 10.912 5.099 7.439 -0.2716 0.3876 -0.2400 10987TIP3 H194470 10.948 5.162 7.377 0.5611 0.8602 0.7094 10987TIP3 H294471 10.857 5.152 7.497 -0.0135 0.1577 0.2164 10988TIP3 OH294472 4.815 9.716 10.057 -0.4739 -0.1863 -0.0603 10988TIP3 H194473 4.820 9.734 10.151 -0.4099 -1.8256 0.2785 10988TIP3 H294474 4.736 9.663 10.046 -2.0898 2.3059 -1.3814 10989TIP3 OH294475 4.965 11.404 1.348 0.7656 0.2749 0.4743 10989TIP3 H194476 5.028 11.455 1.297 -0.8326 1.3062 -0.5695 10989TIP3 H294477 5.003 11.398 1.435 1.9302 1.5432 0.0843 10990TIP3 OH294478 8.373 2.802 3.204 -0.2698 -0.4632 -0.0132 10990TIP3 H194479 8.365 2.891 3.240 -2.0206 -0.2132 -0.8770 10990TIP3 H294480 8.409 2.815 3.116 0.8914 -0.7584 0.4144 10991TIP3 OH294481 0.127 0.185 0.287 -0.2364 -0.2664 0.3476 10991TIP3 H194482 0.079 0.176 0.204 0.8985 -0.1691 -0.3440 10991TIP3 H294483 0.212 0.143 0.270 0.3381 0.5156 1.1831 10992TIP3 OH294484 1.920 9.542 0.081 0.0949 -0.8586 -0.0339 10992TIP3 H194485 1.919 9.482 0.155 3.6267 -1.1170 -0.0405 10992TIP3 H294486 1.842 9.597 0.094 -1.1507 -2.9360 2.0503 10993TIP3 OH294487 2.589 4.503 0.522 0.1145 -0.4017 -0.1759 10993TIP3 H194488 2.679 4.489 0.549 0.0239 -1.9240 -0.5278 10993TIP3 H294489 2.595 4.528 0.429 0.1422 -2.1963 -0.6990 10994TIP3 OH294490 10.053 6.087 9.445 0.3659 0.0938 0.2971 10994TIP3 H194491 10.085 6.056 9.360 -1.8180 1.3421 -1.0859 10994TIP3 H294492 10.047 6.182 9.435 -0.0598 0.2527 1.8288 10995TIP3 OH294493 0.528 5.323 2.472 -0.2303 0.1786 0.0079 10995TIP3 H194494 0.509 5.307 2.564 0.5174 -0.5373 0.0509 10995TIP3 H294495 0.571 5.243 2.442 0.9078 0.9758 -0.5712 10996TIP3 OH294496 6.856 7.577 2.179 0.3444 -0.6956 -0.5146 10996TIP3 H194497 6.902 7.534 2.251 1.8109 0.1724 -0.8828 10996TIP3 H294498 6.828 7.661 2.214 -2.3589 -1.7659 0.1489 10997TIP3 OH294499 8.906 3.386 8.158 0.4714 0.6371 0.3962 10997TIP3 H194500 8.845 3.429 8.098 -1.5252 -0.7672 1.3238 10997TIP3 H294501 8.965 3.337 8.101 0.3891 1.5540 -0.5034 10998TIP3 OH294502 1.785 11.376 1.389 -0.1153 0.7369 -0.0834 10998TIP3 H194503 1.839 11.365 1.467 0.1854 2.7706 0.0441 10998TIP3 H294504 1.815 11.307 1.329 0.5071 -0.0637 1.1014 10999TIP3 OH294505 4.484 3.040 3.543 -0.3701 -0.1742 -0.7111 10999TIP3 H194506 4.509 2.973 3.480 -0.3852 -0.8704 0.0117 10999TIP3 H294507 4.432 2.994 3.609 1.1346 0.1471 0.7830 11000TIP3 OH294508 10.882 2.380 0.753 0.0222 0.0434 0.0599 11000TIP3 H194509 10.872 2.399 0.846 0.7875 1.2005 -0.0824 11000TIP3 H294510 10.814 2.315 0.735 0.3395 -0.7522 1.5778 11001TIP3 OH294511 9.501 10.674 1.006 -0.0050 -0.0248 0.0888 11001TIP3 H194512 9.564 10.730 1.051 0.9351 -1.1613 0.2373 11001TIP3 H294513 9.530 10.674 0.915 -1.6787 1.9637 -0.5302 11002TIP3 OH294514 6.538 3.173 0.833 0.2421 -0.2327 -0.1378 11002TIP3 H194515 6.520 3.151 0.925 -1.4347 0.7604 -0.2081 11002TIP3 H294516 6.579 3.260 0.837 0.2363 -0.2215 -0.3295 11003TIP3 OH294517 9.752 3.154 10.707 0.6113 0.0053 0.5264 11003TIP3 H194518 9.692 3.096 10.755 1.0027 -1.3507 -0.5636 11003TIP3 H294519 9.700 3.185 10.634 0.3605 1.1921 1.1820 11004TIP3 OH294520 6.125 7.871 3.197 0.5425 -0.4444 0.6513 11004TIP3 H194521 6.211 7.830 3.199 0.6953 -0.1152 0.9690 11004TIP3 H294522 6.067 7.804 3.162 0.8232 -0.8608 0.9750 11005TIP3 OH294523 10.763 12.115 10.643 -0.3080 -0.6735 -0.0744 11005TIP3 H194524 10.681 12.121 10.594 -0.0989 -0.9884 -0.4634 11005TIP3 H294525 10.735 12.112 10.735 -0.6852 0.2635 -0.1394 11006TIP3 OH294526 0.522 0.871 8.232 -0.0074 0.0942 -0.0896 11006TIP3 H194527 0.494 0.876 8.324 -1.9144 0.1155 -0.6159 11006TIP3 H294528 0.569 0.788 8.226 -2.4757 -1.4399 0.3182 11007TIP3 OH294529 7.216 1.507 2.820 0.3065 -0.3346 0.4650 11007TIP3 H194530 7.226 1.483 2.728 -0.2753 0.9689 0.0398 11007TIP3 H294531 7.130 1.549 2.824 0.1056 -0.8370 1.7164 11008TIP3 OH294532 1.496 12.031 4.309 0.6099 -0.4348 -0.0658 11008TIP3 H194533 1.422 12.006 4.365 0.4158 0.4752 0.0986 11008TIP3 H294534 1.465 12.108 4.262 1.6730 0.3598 0.4867 11009TIP3 OH294535 11.874 0.624 8.773 -0.2927 0.2010 -0.1530 11009TIP3 H194536 11.842 0.543 8.811 -0.3239 -0.5114 -1.6176 11009TIP3 H294537 11.885 0.604 8.680 0.0563 1.7684 -0.4787 11010TIP3 OH294538 2.980 6.342 2.667 -0.2502 -0.2438 0.3878 11010TIP3 H194539 2.990 6.257 2.711 -0.1360 -0.0878 0.6715 11010TIP3 H294540 3.065 6.384 2.677 -0.2641 -0.1521 0.1254 11011TIP3 OH294541 12.055 1.406 9.761 0.1903 0.0370 -0.6143 11011TIP3 H194542 11.980 1.443 9.808 0.1026 0.6716 -1.2427 11011TIP3 H294543 12.088 1.338 9.820 -0.3007 0.3869 0.0874 11012TIP3 OH294544 2.633 7.928 9.169 0.5992 -0.2789 -0.4792 11012TIP3 H194545 2.717 7.911 9.127 0.2824 -0.1144 -1.1829 11012TIP3 H294546 2.652 7.996 9.234 1.1079 -0.6037 -0.2814 11013TIP3 OH294547 8.356 5.781 1.025 0.1574 -0.1699 0.4331 11013TIP3 H194548 8.385 5.833 1.100 1.1967 -0.7767 0.4862 11013TIP3 H294549 8.369 5.838 0.949 -0.0444 0.1340 0.6272 11014TIP3 OH294550 10.079 0.532 7.834 -0.6833 -0.1045 0.0064 11014TIP3 H194551 10.016 0.493 7.893 -2.0567 1.7293 -0.1461 11014TIP3 H294552 10.139 0.461 7.811 -2.2262 -1.7161 0.7737 11015TIP3 OH294553 2.836 1.531 9.342 -0.6636 -0.3992 0.9113 11015TIP3 H194554 2.890 1.519 9.264 -0.8469 -0.3939 0.7817 11015TIP3 H294555 2.884 1.594 9.396 0.0165 -1.2592 1.3281 11016TIP3 OH294556 4.784 11.394 3.714 -0.4868 -0.3078 -0.2693 11016TIP3 H194557 4.839 11.457 3.761 0.8390 -0.3322 -1.6899 11016TIP3 H294558 4.751 11.335 3.782 -0.0066 0.6389 0.8184 11017TIP3 OH294559 0.560 3.402 7.327 0.0632 0.1064 -0.5760 11017TIP3 H194560 0.633 3.443 7.279 0.4069 0.7776 0.4853 11017TIP3 H294561 0.575 3.427 7.418 -1.5780 0.3670 -0.3511 11018TIP3 OH294562 0.139 5.618 6.414 0.0854 -0.3208 -0.2656 11018TIP3 H194563 0.118 5.595 6.323 0.0990 0.2880 -0.4257 11018TIP3 H294564 0.183 5.540 6.448 -1.1930 -1.0999 -0.3313 11019TIP3 OH294565 11.100 0.076 9.284 0.2693 0.1624 -0.1220 11019TIP3 H194566 11.139 0.162 9.303 -0.8735 0.7782 -0.4201 11019TIP3 H294567 11.166 0.030 9.234 0.8611 0.9321 -0.0718 11020TIP3 OH294568 9.095 4.209 3.233 -0.2438 -0.5138 -0.1135 11020TIP3 H194569 9.118 4.119 3.254 -1.7641 -0.2119 3.7280 11020TIP3 H294570 9.174 4.260 3.250 0.6770 -1.0293 -2.4884 11021TIP3 OH294571 0.709 10.127 1.927 0.2421 -0.2934 -0.3658 11021TIP3 H194572 0.765 10.099 2.000 1.5610 0.4418 -1.0497 11021TIP3 H294573 0.739 10.216 1.908 -0.6197 -0.1957 -1.2992 11022TIP3 OH294574 6.522 2.570 1.677 -0.0654 -0.0317 0.4629 11022TIP3 H194575 6.606 2.551 1.636 -0.1066 -1.2642 0.8898 11022TIP3 H294576 6.486 2.483 1.699 -1.2709 0.4849 0.6258 11023TIP3 OH294577 11.662 6.775 7.790 -0.0961 -0.1965 -0.4197 11023TIP3 H194578 11.667 6.714 7.717 -2.1664 -2.1686 0.9519 11023TIP3 H294579 11.744 6.765 7.837 0.1406 -0.9118 -0.9784 11024TIP3 OH294580 4.002 10.650 10.494 0.3844 0.4271 0.3249 11024TIP3 H194581 4.026 10.709 10.565 -2.3655 1.0549 0.8490 11024TIP3 H294582 4.035 10.564 10.522 1.5735 1.1305 1.1196 11025TIP3 OH294583 8.473 8.033 1.781 -0.1094 0.4553 -0.3524 11025TIP3 H194584 8.563 8.025 1.813 -0.0438 -0.1874 -0.6979 11025TIP3 H294585 8.454 8.127 1.789 -0.0278 0.3634 1.3872 11026TIP3 OH294586 1.399 2.778 10.050 0.0771 0.5487 0.4822 11026TIP3 H194587 1.348 2.759 10.129 1.1720 -2.5562 0.5818 11026TIP3 H294588 1.478 2.725 10.059 1.9910 2.8873 -1.0682 11027TIP3 OH294589 8.060 10.982 7.482 -0.4721 0.1892 -0.8658 11027TIP3 H194590 7.999 10.920 7.523 -0.8884 0.0456 -1.6829 11027TIP3 H294591 8.012 11.064 7.479 0.6569 1.0373 1.7086 11028TIP3 OH294592 4.605 7.363 0.787 -0.0163 0.8963 -0.4124 11028TIP3 H194593 4.564 7.353 0.701 -1.7353 -0.4169 0.4759 11028TIP3 H294594 4.642 7.277 0.806 -0.6755 0.8220 0.6173 11029TIP3 OH294595 9.505 10.315 8.957 -0.2364 0.4134 -0.0779 11029TIP3 H194596 9.566 10.351 8.892 -0.1447 1.0234 0.3442 11029TIP3 H294597 9.548 10.331 9.041 -0.6751 0.2371 0.1796 11030TIP3 OH294598 10.222 7.642 0.084 -0.2031 0.2351 -0.2269 11030TIP3 H194599 10.197 7.589 0.008 0.1287 3.4877 -2.8123 11030TIP3 H294600 10.314 7.619 0.098 0.1764 0.6539 -1.8235 11031TIP3 OH294601 1.870 4.070 8.696 0.7180 0.1308 0.5480 11031TIP3 H194602 1.861 4.039 8.606 0.6469 1.0401 0.2356 11031TIP3 H294603 1.863 4.165 8.690 1.0517 0.2278 1.4721 11032TIP3 OH294604 9.700 9.625 7.982 0.2929 -0.1524 0.0287 11032TIP3 H194605 9.779 9.643 8.032 -0.5745 -0.6618 1.6520 11032TIP3 H294606 9.650 9.707 7.987 0.1196 -0.2663 0.1349 11033TIP3 OH294607 1.987 9.236 1.398 0.5125 -0.1531 -0.1435 11033TIP3 H194608 1.990 9.306 1.463 -0.4164 -0.0333 -0.2263 11033TIP3 H294609 1.967 9.157 1.448 -2.1446 0.2366 -0.4745 11034TIP3 OH294610 4.827 5.736 1.335 0.2369 -0.0278 -0.0453 11034TIP3 H194611 4.838 5.651 1.378 2.2186 -0.4572 -1.3111 11034TIP3 H294612 4.898 5.790 1.370 -0.1431 0.6598 -0.3211 11035TIP3 OH294613 0.816 8.060 1.014 0.0696 0.3850 0.5953 11035TIP3 H194614 0.807 8.141 0.964 -0.6062 -0.0300 0.0395 11035TIP3 H294615 0.755 8.070 1.087 -1.0006 -0.1781 -0.2114 11036TIP3 OH294616 5.113 3.019 9.711 -0.1168 -0.6988 -0.0024 11036TIP3 H194617 5.083 3.056 9.627 0.4592 -1.9551 -0.7989 11036TIP3 H294618 5.034 2.980 9.748 -0.0680 -1.5625 -0.7618 11037TIP3 OH294619 1.298 10.706 9.633 0.0868 -0.1258 0.1699 11037TIP3 H194620 1.318 10.789 9.591 -0.3742 -0.8055 -1.5074 11037TIP3 H294621 1.314 10.721 9.726 2.3389 1.1261 -0.3485 11038TIP3 OH294622 0.498 0.164 0.889 0.0303 -0.7815 0.2853 11038TIP3 H194623 0.428 0.227 0.871 1.4746 1.3765 1.6661 11038TIP3 H294624 0.497 0.154 0.984 1.2491 -1.1010 0.2765 11039TIP3 OH294625 8.326 10.547 9.208 -0.1921 0.1936 -0.0772 11039TIP3 H194626 8.308 10.478 9.272 -2.2334 0.1918 -0.6092 11039TIP3 H294627 8.352 10.500 9.129 1.3201 0.1671 0.3967 11040TIP3 OH294628 8.201 7.986 9.374 0.1993 -0.3087 -0.1553 11040TIP3 H194629 8.112 8.011 9.349 0.1881 -0.8300 -0.6550 11040TIP3 H294630 8.250 8.069 9.377 -0.5941 0.1428 1.3909 11041TIP3 OH294631 3.592 3.577 9.171 0.5572 0.5484 0.0690 11041TIP3 H194632 3.509 3.585 9.123 0.3482 -0.2197 0.2762 11041TIP3 H294633 3.566 3.579 9.264 0.7801 0.4238 0.1352 11042TIP3 OH294634 10.479 0.249 0.784 -0.2103 -0.0786 -0.0760 11042TIP3 H194635 10.467 0.311 0.856 1.4374 -0.3271 0.4614 11042TIP3 H294636 10.533 0.296 0.721 1.4552 -1.0844 0.5508 11043TIP3 OH294637 8.017 2.974 0.328 0.1510 0.3959 0.2524 11043TIP3 H194638 7.983 2.888 0.305 -1.5427 1.0129 0.3255 11043TIP3 H294639 8.013 3.024 0.247 3.3558 -0.1947 -0.4125 11044TIP3 OH294640 1.921 4.941 10.571 0.5119 0.0019 0.1779 11044TIP3 H194641 1.892 4.962 10.482 1.9720 -1.0143 -0.5842 11044TIP3 H294642 1.841 4.943 10.623 -1.0201 -2.7887 -1.8146 11045TIP3 OH294643 7.168 3.461 8.540 0.4194 -0.2015 -0.4062 11045TIP3 H194644 7.130 3.547 8.522 0.5521 -0.2912 -1.1823 11045TIP3 H294645 7.248 3.459 8.487 -1.4609 -2.2169 -3.5732 11046TIP3 OH294646 1.777 6.904 1.097 -0.2320 -0.2748 -0.1451 11046TIP3 H194647 1.792 6.909 1.191 0.0640 1.2014 -0.2397 11046TIP3 H294648 1.683 6.920 1.086 -0.3610 -0.9691 -0.0747 11047TIP3 OH294649 9.220 6.684 1.141 -0.0838 -0.5788 -0.2427 11047TIP3 H194650 9.302 6.670 1.188 1.8687 0.5675 -3.0507 11047TIP3 H294651 9.170 6.604 1.157 1.5058 -1.2943 1.6119 11048TIP3 OH294652 9.934 4.890 0.897 -0.1706 0.0297 0.0187 11048TIP3 H194653 9.925 4.950 0.823 -1.7502 0.4044 0.4878 11048TIP3 H294654 9.998 4.933 0.954 -1.1005 1.1665 0.2294 11049TIP3 OH294655 8.777 5.425 7.190 0.0233 0.3533 0.0483 11049TIP3 H194656 8.737 5.480 7.258 0.3670 -1.1528 1.5348 11049TIP3 H294657 8.871 5.425 7.211 0.1090 -0.2868 -0.3056 11050TIP3 OH294658 9.573 6.724 0.573 0.1164 -0.6095 -0.2773 11050TIP3 H194659 9.589 6.746 0.482 0.3021 -0.8562 -0.3060 11050TIP3 H294660 9.591 6.630 0.579 0.6506 -0.4902 0.1294 11051TIP3 OH294661 0.488 8.256 0.168 -0.0176 -0.4230 -1.0869 11051TIP3 H194662 0.444 8.171 0.168 -0.9426 0.0487 -1.4818 11051TIP3 H294663 0.436 8.311 0.226 1.1793 -0.4094 0.0117 11052TIP3 OH294664 0.477 6.057 2.530 0.1511 -0.0720 1.2367 11052TIP3 H194665 0.467 6.146 2.496 -1.1104 -0.5224 0.3302 11052TIP3 H294666 0.406 6.007 2.488 0.4750 -1.3768 2.1617 11053TIP3 OH294667 7.033 11.122 1.671 0.2290 -0.3407 0.6239 11053TIP3 H194668 7.024 11.199 1.727 -2.2606 -0.5394 0.6085 11053TIP3 H294669 7.122 11.091 1.687 0.7311 1.5666 1.8765 11054TIP3 OH294670 10.843 6.129 1.383 0.0065 -0.6160 -0.1815 11054TIP3 H194671 10.823 6.218 1.410 -0.8074 -0.4879 -1.1321 11054TIP3 H294672 10.759 6.083 1.385 0.5945 -1.6920 1.4034 11055TIP3 OH294673 3.733 1.126 1.059 0.1129 -0.1482 -0.2655 11055TIP3 H194674 3.727 1.041 1.016 -0.9580 0.7689 -2.0346 11055TIP3 H294675 3.793 1.176 1.003 0.5543 0.3411 0.6327 11056TIP3 OH294676 1.710 7.184 2.125 -0.4916 -0.0914 0.5059 11056TIP3 H194677 1.616 7.204 2.129 -0.1876 2.2239 -1.4232 11056TIP3 H294678 1.752 7.256 2.172 0.3792 0.0523 -0.4435 11057TIP3 OH294679 4.689 0.385 7.421 0.0644 -0.4924 -0.3687 11057TIP3 H194680 4.647 0.469 7.401 -0.0322 -0.8665 -1.7897 11057TIP3 H294681 4.616 0.325 7.438 0.1295 -0.3545 0.4569 11058TIP3 OH294682 3.862 6.595 1.262 0.7501 0.9127 -0.4887 11058TIP3 H194683 3.874 6.690 1.253 0.0519 0.9694 -0.9020 11058TIP3 H294684 3.883 6.561 1.175 1.8455 0.5858 -0.1119 11059TIP3 OH294685 0.828 4.987 3.302 -0.2585 -0.1441 0.2282 11059TIP3 H194686 0.828 5.019 3.392 1.5193 -0.1122 0.2489 11059TIP3 H294687 0.788 4.900 3.307 0.1567 -0.2892 1.1109 11060TIP3 OH294688 1.074 4.875 8.557 -0.7277 -0.7966 0.3542 11060TIP3 H194689 1.025 4.799 8.527 -1.7482 -0.6740 1.6105 11060TIP3 H294690 1.162 4.841 8.576 -0.4958 -1.1661 -1.2449 11061TIP3 OH294691 7.182 6.005 0.379 0.4708 -0.1491 -0.0537 11061TIP3 H194692 7.262 5.966 0.343 -0.0111 -0.6600 -0.6107 11061TIP3 H294693 7.212 6.062 0.449 1.4391 0.7168 -1.1270 11062TIP3 OH294694 1.470 5.182 8.942 0.2175 -0.2432 -0.1276 11062TIP3 H194695 1.383 5.154 8.970 -0.0415 0.4562 -0.2040 11062TIP3 H294696 1.456 5.214 8.852 1.1643 -3.1781 -1.4234 11063TIP3 OH294697 0.642 6.399 7.606 -0.0622 -0.1640 0.2160 11063TIP3 H194698 0.710 6.432 7.548 -0.2260 1.6754 1.0118 11063TIP3 H294699 0.690 6.356 7.677 0.1596 -1.4126 -0.6565 11064TIP3 OH294700 6.518 9.854 3.003 -0.2150 0.5412 -0.0268 11064TIP3 H194701 6.590 9.871 2.943 0.0530 -1.2727 -0.2949 11064TIP3 H294702 6.445 9.829 2.947 -0.9332 1.8765 0.2717 11065TIP3 OH294703 8.859 11.187 2.007 0.5055 -0.4785 0.3291 11065TIP3 H194704 8.901 11.109 1.971 -2.2225 -1.4503 -1.0351 11065TIP3 H294705 8.879 11.256 1.945 -0.0047 -0.9504 -0.3686 11066TIP3 OH294706 5.248 7.180 10.365 0.9385 0.4482 0.8203 11066TIP3 H194707 5.238 7.275 10.361 -0.3331 0.2960 -0.1266 11066TIP3 H294708 5.167 7.145 10.327 2.5887 -1.0005 -1.6670 11067TIP3 OH294709 8.065 8.506 1.254 0.5908 -0.4950 0.1928 11067TIP3 H194710 8.136 8.563 1.223 1.3425 0.2188 3.0063 11067TIP3 H294711 8.067 8.431 1.194 2.8964 0.0712 -0.5476 11068TIP3 OH294712 8.653 7.891 1.353 0.3892 -0.0356 -0.2620 11068TIP3 H194713 8.561 7.905 1.332 -0.1398 -0.3499 1.6794 11068TIP3 H294714 8.672 7.956 1.421 1.1366 -1.0042 0.4887 11069TIP3 OH294715 11.684 10.399 8.586 0.3879 0.3336 0.0563 11069TIP3 H194716 11.761 10.388 8.530 -0.1979 0.6794 -0.8362 11069TIP3 H294717 11.611 10.410 8.525 -0.3457 0.2038 0.8903 11070TIP3 OH294718 1.572 3.733 9.860 -0.0370 0.7542 -0.7844 11070TIP3 H194719 1.537 3.653 9.901 -1.6294 0.9881 -1.5950 11070TIP3 H294720 1.581 3.711 9.768 2.4370 0.5948 -0.5659 11071TIP3 OH294721 4.218 10.432 7.673 -0.0237 0.2247 0.2354 11071TIP3 H194722 4.293 10.407 7.726 -0.7454 0.3224 1.3608 11071TIP3 H294723 4.230 10.387 7.590 0.6811 -0.6954 0.8166 11072TIP3 OH294724 4.908 12.058 0.907 0.2483 -0.7529 0.2595 11072TIP3 H194725 4.888 12.001 0.833 2.8770 -1.6356 0.1343 11072TIP3 H294726 4.867 12.016 0.983 -1.6480 -0.3432 -0.4853 11073TIP3 OH294727 0.784 10.293 2.690 0.1802 0.1559 -0.2089 11073TIP3 H194728 0.807 10.212 2.643 -1.4286 -0.6710 0.3677 11073TIP3 H294729 0.844 10.295 2.764 -0.2253 -0.8991 0.1627 11074TIP3 OH294730 1.532 9.152 0.515 -0.2888 0.1898 -0.3481 11074TIP3 H194731 1.437 9.158 0.523 -0.2228 1.0599 -0.1667 11074TIP3 H294732 1.563 9.241 0.529 0.7207 -0.4305 1.7858 11075TIP3 OH294733 3.860 7.332 10.701 -0.3578 1.0012 -0.1792 11075TIP3 H194734 3.874 7.346 10.608 2.1318 -2.4749 -0.5159 11075TIP3 H294735 3.929 7.271 10.727 -0.8265 1.9042 4.0220 11076TIP3 OH294736 4.414 3.554 2.416 0.2881 0.2430 0.0237 11076TIP3 H194737 4.397 3.462 2.394 1.3534 0.1537 -0.5367 11076TIP3 H294738 4.499 3.572 2.375 0.8475 1.0199 1.4712 11077TIP3 OH294739 6.519 2.092 9.678 0.2069 -0.2486 -0.0119 11077TIP3 H194740 6.525 2.182 9.646 2.5313 -0.1027 0.6618 11077TIP3 H294741 6.454 2.051 9.621 0.8456 1.2253 -1.9255 11078TIP3 OH294742 7.896 9.222 2.199 0.0499 0.1627 -0.8079 11078TIP3 H194743 7.909 9.305 2.152 0.2051 -0.7569 -2.4672 11078TIP3 H294744 7.858 9.163 2.134 0.1916 -1.1626 0.2576 11079TIP3 OH294745 1.315 6.881 9.795 0.0288 0.0302 -0.0268 11079TIP3 H194746 1.342 6.961 9.750 0.1500 0.1320 0.2261 11079TIP3 H294747 1.256 6.837 9.733 -2.3879 1.7142 0.9300 11080TIP3 OH294748 9.091 5.210 0.714 0.5124 0.2258 -0.4301 11080TIP3 H194749 9.013 5.165 0.682 0.5560 -0.3366 0.2533 11080TIP3 H294750 9.058 5.293 0.750 0.2471 0.0426 -0.2549 11081TIP3 OH294751 9.447 8.524 9.180 0.1322 -0.0980 0.1460 11081TIP3 H194752 9.407 8.473 9.250 0.7924 0.9931 1.3905 11081TIP3 H294753 9.412 8.613 9.192 0.7398 0.2439 -0.5119 11082TIP3 OH294754 8.547 3.020 0.479 -0.0889 0.8803 -0.1740 11082TIP3 H194755 8.517 2.975 0.400 -0.4162 2.0440 -0.7200 11082TIP3 H294756 8.475 3.079 0.502 0.0878 0.7130 0.8872 11083TIP3 OH294757 10.657 2.029 0.015 -0.8555 0.0085 -0.0307 11083TIP3 H194758 10.694 2.095 11.023 -1.5913 1.7288 1.3233 11083TIP3 H294759 10.733 1.994 0.061 -0.5289 0.6089 -0.0944 11084TIP3 OH294760 3.810 8.308 2.804 -0.4089 0.1358 -0.0337 11084TIP3 H194761 3.894 8.278 2.837 -0.7637 0.1033 0.8686 11084TIP3 H294762 3.775 8.233 2.756 -0.8496 -0.6022 1.3714 11085TIP3 OH294763 0.338 8.320 10.719 -0.1611 0.4490 0.0409 11085TIP3 H194764 0.409 8.336 10.657 -0.8449 2.7505 -0.2368 11085TIP3 H294765 0.274 8.269 10.669 0.3719 0.1457 -0.3456 11086TIP3 OH294766 6.408 1.185 1.371 0.3977 0.3841 0.3974 11086TIP3 H194767 6.385 1.226 1.288 0.2074 2.4917 1.4289 11086TIP3 H294768 6.351 1.228 1.435 2.2022 0.5695 1.9619 11087TIP3 OH294769 11.370 8.157 3.195 -0.1852 -0.6072 -0.0232 11087TIP3 H194770 11.284 8.169 3.154 0.6678 -1.5101 -2.1901 11087TIP3 H294771 11.381 8.235 3.250 -1.3568 0.7098 -1.5620 11088TIP3 OH294772 12.052 11.162 10.271 -0.2833 0.1206 0.0905 11088TIP3 H194773 12.091 11.249 10.283 -0.4718 0.1304 0.6556 11088TIP3 H294774 11.973 11.178 10.220 0.7918 0.0208 -1.6930 11089TIP3 OH294775 9.597 5.404 7.896 -0.2082 0.2335 -0.2777 11089TIP3 H194776 9.536 5.426 7.966 0.6736 0.4372 0.4483 11089TIP3 H294777 9.647 5.484 7.881 0.1106 -0.0240 -0.6332 11090TIP3 OH294778 11.745 9.623 1.215 0.0614 0.2501 0.1051 11090TIP3 H194779 11.709 9.573 1.289 -1.0902 -1.4559 -1.5005 11090TIP3 H294780 11.823 9.574 1.189 -1.0989 -0.8357 -1.5104 11091TIP3 OH294781 11.044 11.578 0.720 -0.0596 0.2153 -0.2891 11091TIP3 H194782 11.052 11.498 0.772 -1.1628 0.3133 0.0619 11091TIP3 H294783 10.961 11.568 0.674 -0.8105 1.6847 0.6889 11092TIP3 OH294784 10.343 11.074 1.438 0.2985 -0.0430 0.3697 11092TIP3 H194785 10.268 11.133 1.425 -0.5529 -1.3705 -1.0417 11092TIP3 H294786 10.414 11.132 1.464 -0.5389 1.6224 -0.8355 11093TIP3 OH294787 5.165 3.368 9.259 -0.0859 -0.1709 -0.0907 11093TIP3 H194788 5.201 3.444 9.214 -1.3288 -0.4355 -1.5926 11093TIP3 H294789 5.229 3.349 9.328 1.7819 0.3922 -1.5909 11094TIP3 OH294790 6.468 1.432 3.460 0.4945 -0.5740 0.0848 11094TIP3 H194791 6.516 1.452 3.540 -0.1486 -0.6980 0.5120 11094TIP3 H294792 6.377 1.419 3.489 -0.0861 1.0347 -0.8751 11095TIP3 OH294793 5.905 6.403 9.015 0.0845 0.0139 -0.0241 11095TIP3 H194794 5.935 6.384 9.105 1.1740 -0.4295 -0.4569 11095TIP3 H294795 5.983 6.391 8.961 -0.6729 -0.2267 -1.1046 11096TIP3 OH294796 3.178 11.950 2.907 -0.2786 -0.2502 0.0963 11096TIP3 H194797 3.181 11.875 2.967 -2.0700 -0.7657 -0.3770 11096TIP3 H294798 3.125 11.919 2.833 -0.9307 1.4138 -0.1853 11097TIP3 OH294799 0.738 8.054 7.300 -0.4359 -0.2664 -0.0598 11097TIP3 H194800 0.828 8.044 7.332 -0.3241 1.2682 0.1865 11097TIP3 H294801 0.713 8.142 7.327 -1.7606 -0.4025 -0.7749 11098TIP3 OH294802 6.391 5.016 9.587 0.2575 0.3038 -0.4792 11098TIP3 H194803 6.407 5.109 9.602 0.1072 0.0237 1.7117 11098TIP3 H294804 6.329 4.991 9.656 1.0532 -1.6196 -0.3994 11099TIP3 OH294805 6.813 4.648 10.390 0.0195 -0.3935 -0.4865 11099TIP3 H194806 6.798 4.614 10.302 -0.7214 -0.6585 -0.2598 11099TIP3 H294807 6.764 4.590 10.447 0.7887 -0.4353 0.1420 11100TIP3 OH294808 4.620 10.927 9.048 0.0601 -0.4596 0.7271 11100TIP3 H194809 4.697 10.919 8.991 -0.2280 1.0618 0.0651 11100TIP3 H294810 4.613 11.021 9.064 -2.0016 -0.5006 0.2958 11101TIP3 OH294811 6.837 2.353 8.042 0.0131 0.4303 0.2249 11101TIP3 H194812 6.843 2.360 7.946 -1.3177 -1.9662 -0.1070 11101TIP3 H294813 6.916 2.306 8.068 0.7459 1.7225 0.4540 11102TIP3 OH294814 1.823 8.165 0.309 0.5139 0.1315 -0.5799 11102TIP3 H194815 1.894 8.175 0.246 -0.3668 0.7253 -1.4955 11102TIP3 H294816 1.757 8.112 0.264 -0.0167 0.3516 -0.0776 11103TIP3 OH294817 8.979 11.601 2.399 0.0737 -0.3446 -0.2470 11103TIP3 H194818 8.918 11.636 2.465 -0.1783 0.6966 -1.0014 11103TIP3 H294819 8.937 11.522 2.367 -0.2875 -0.3076 0.1191 11104TIP3 OH294820 11.080 9.013 0.155 0.0770 -0.1906 0.0795 11104TIP3 H194821 11.067 9.064 0.234 -3.6128 -2.2672 1.0512 11104TIP3 H294822 11.158 8.960 0.172 0.6675 1.0103 1.2854 11105TIP3 OH294823 0.518 10.018 9.218 0.1827 -0.2803 0.3955 11105TIP3 H194824 0.425 10.037 9.209 0.4897 0.6256 -1.2758 11105TIP3 H294825 0.560 10.104 9.217 1.0566 -0.6866 0.9288 11106TIP3 OH294826 4.121 5.774 10.849 -0.3275 -0.0660 0.2095 11106TIP3 H194827 4.066 5.814 10.916 0.5144 2.1240 -0.3016 11106TIP3 H294828 4.210 5.789 10.879 0.0478 -1.2586 -0.2313 11107TIP3 OH294829 9.154 8.462 0.352 -1.0798 -0.0392 0.3102 11107TIP3 H194830 9.071 8.459 0.400 -2.1765 -2.0566 -1.5692 11107TIP3 H294831 9.133 8.508 0.271 0.1277 1.0559 0.5920 11108TIP3 OH294832 9.691 10.221 7.864 0.3697 -0.2588 0.1047 11108TIP3 H194833 9.642 10.229 7.946 0.3964 0.0677 0.0904 11108TIP3 H294834 9.627 10.240 7.795 0.5128 0.1743 0.0865 11109TIP3 OH294835 10.243 6.013 9.999 -0.5883 -0.8134 -0.1028 11109TIP3 H194836 10.179 6.056 9.941 0.0695 -0.9880 -0.9872 11109TIP3 H294837 10.313 5.986 9.940 0.2457 -0.7408 0.8366 11110TIP3 OH294838 3.418 9.480 9.248 0.5665 0.2064 0.2729 11110TIP3 H194839 3.503 9.478 9.292 0.2664 -0.2934 0.8352 11110TIP3 H294840 3.406 9.392 9.214 -0.6871 -0.3809 2.0707 11111TIP3 OH294841 2.805 1.318 10.713 0.3541 -0.0735 0.0921 11111TIP3 H194842 2.791 1.374 10.637 0.9147 -0.9960 -0.7304 11111TIP3 H294843 2.719 1.309 10.753 -0.2084 -0.5364 -1.1482 11112TIP3 OH294844 2.215 9.363 11.010 -0.1030 -0.1225 0.1646 11112TIP3 H194845 2.142 9.302 11.014 -0.0258 -0.1658 1.3579 11112TIP3 H294846 2.234 9.384 0.034 -1.2688 3.0800 -0.2100 11113TIP3 OH294847 3.454 8.217 8.958 0.1773 0.1597 -0.0146 11113TIP3 H194848 3.459 8.213 9.053 -0.5990 -0.7010 0.0037 11113TIP3 H294849 3.541 8.246 8.931 1.2106 -1.8942 0.8503 11114TIP3 OH294850 6.483 4.279 9.541 0.0508 -0.1908 -0.5730 11114TIP3 H194851 6.464 4.233 9.623 -1.9123 -0.5445 -1.1709 11114TIP3 H294852 6.530 4.358 9.568 0.1577 -0.7062 0.8096 11115TIP3 OH294853 4.596 9.206 0.483 -0.2461 -0.5768 -0.4196 11115TIP3 H194854 4.652 9.128 0.486 -0.3305 -0.7776 -2.4318 11115TIP3 H294855 4.569 9.212 0.391 -2.6164 0.1654 0.2531 11116TIP3 OH294856 8.647 5.111 1.408 -1.1693 -0.9703 0.2328 11116TIP3 H194857 8.617 5.034 1.359 -0.0762 -1.1663 -0.1592 11116TIP3 H294858 8.609 5.101 1.494 -0.3383 -2.4446 0.4693 11117TIP3 OH294859 9.352 4.225 0.437 -0.0149 -0.5745 -0.0116 11117TIP3 H194860 9.347 4.316 0.407 0.2909 -0.8189 -0.8160 11117TIP3 H294861 9.444 4.202 0.429 -0.0176 -0.8166 0.6235 11118TIP3 OH294862 6.279 8.046 1.060 0.7131 -0.3859 0.2808 11118TIP3 H194863 6.329 8.122 1.089 -1.8268 1.0599 1.2070 11118TIP3 H294864 6.211 8.082 1.004 -1.6211 -1.6485 2.0944 11119TIP3 OH294865 5.208 8.967 10.825 -0.3006 0.1726 -0.3318 11119TIP3 H194866 5.258 8.986 10.746 0.3993 0.6073 0.2061 11119TIP3 H294867 5.183 8.875 10.816 0.3407 0.0352 -0.7539 11120TIP3 OH294868 8.642 1.642 2.589 -0.1688 -0.0902 -0.5257 11120TIP3 H194869 8.664 1.639 2.496 0.7825 1.6319 -0.3954 11120TIP3 H294870 8.569 1.581 2.599 -0.5354 -0.0042 -2.4681 11121TIP3 OH294871 11.542 3.690 9.097 -0.6800 -0.3511 -0.2165 11121TIP3 H194872 11.525 3.643 9.015 -1.0358 1.0344 -0.9666 11121TIP3 H294873 11.461 3.738 9.114 -0.7176 -0.8498 1.1298 11122TIP3 OH294874 1.017 3.543 0.006 -0.1083 0.3190 -0.1988 11122TIP3 H194875 1.036 3.593 0.086 0.0408 0.7169 -0.4819 11122TIP3 H294876 1.049 3.598 11.003 0.3362 -0.3184 -0.4973 11123TIP3 OH294877 1.143 1.870 1.229 -0.2058 -0.1762 -0.3447 11123TIP3 H194878 1.213 1.899 1.170 1.0707 -1.0423 0.6822 11123TIP3 H294879 1.104 1.795 1.184 -0.2069 0.0617 -0.7447 11124TIP3 OH294880 3.178 1.408 2.208 0.5200 -0.7591 0.1671 11124TIP3 H194881 3.236 1.333 2.205 1.0120 -0.3662 -0.8857 11124TIP3 H294882 3.136 1.409 2.122 -0.2999 -0.4562 0.5590 11125TIP3 OH294883 6.611 5.128 2.112 0.1600 -0.3275 -0.4651 11125TIP3 H194884 6.694 5.082 2.124 -0.1409 -0.3576 1.8962 11125TIP3 H294885 6.566 5.119 2.196 -2.3125 -0.4202 -1.7171 11126TIP3 OH294886 9.497 0.856 10.910 0.7736 0.6550 0.9383 11126TIP3 H194887 9.488 0.913 10.987 0.6384 1.8003 0.0963 11126TIP3 H294888 9.532 0.774 10.945 0.9847 1.2541 2.1833 11127TIP3 OH294889 5.320 1.954 9.814 0.1951 0.1208 -0.0552 11127TIP3 H194890 5.352 1.864 9.821 0.6304 0.1993 -0.9350 11127TIP3 H294891 5.250 1.960 9.879 -0.1902 -1.0115 -0.3536 11128TIP3 OH294892 7.818 1.665 2.498 0.3748 0.5442 -0.1576 11128TIP3 H194893 7.908 1.632 2.498 0.1426 -0.3658 -2.9354 11128TIP3 H294894 7.789 1.656 2.407 -2.0344 2.2327 0.3347 11129TIP3 OH294895 6.727 5.704 1.551 0.4958 0.2220 -0.3771 11129TIP3 H194896 6.738 5.771 1.484 -1.4055 0.0109 -0.9582 11129TIP3 H294897 6.672 5.637 1.510 0.2406 -0.4682 1.0158 11130TIP3 OH294898 11.481 5.868 0.319 0.4340 0.5370 -0.4009 11130TIP3 H194899 11.397 5.824 0.312 0.0003 1.1614 0.5497 11130TIP3 H294900 11.533 5.833 0.247 -0.3291 -0.5281 -0.4627 11131TIP3 OH294901 0.516 10.453 8.128 0.0474 0.3673 0.0198 11131TIP3 H194902 0.510 10.522 8.062 -1.2879 1.8060 1.5659 11131TIP3 H294903 0.443 10.394 8.109 1.3498 -0.8872 -1.4722 11132TIP3 OH294904 7.587 7.103 3.104 0.9079 0.2105 0.1627 11132TIP3 H194905 7.653 7.118 3.036 -0.4774 0.3717 -1.2097 11132TIP3 H294906 7.544 7.188 3.114 0.2017 -0.1575 0.2571 11133TIP3 OH294907 11.317 1.945 2.003 -0.0883 0.3439 -0.1982 11133TIP3 H194908 11.282 2.029 2.032 -0.8582 0.2917 -0.9425 11133TIP3 H294909 11.411 1.949 2.024 0.3359 2.2283 -2.1101 11134TIP3 OH294910 0.831 1.734 7.789 -0.1312 -0.0883 -0.5160 11134TIP3 H194911 0.830 1.823 7.754 -1.4442 -0.8366 -2.6092 11134TIP3 H294912 0.822 1.678 7.711 0.8659 -2.0725 0.7022 11135TIP3 OH294913 5.888 3.673 10.037 -0.5741 0.0218 -0.6634 11135TIP3 H194914 5.919 3.618 9.965 -0.4559 1.9230 -2.1415 11135TIP3 H294915 5.967 3.694 10.087 -0.7338 -1.7572 0.4077 11136TIP3 OH294916 5.979 0.710 3.568 -0.1787 0.4000 -0.3554 11136TIP3 H194917 5.931 0.764 3.630 0.6087 -0.2808 0.8928 11136TIP3 H294918 5.923 0.706 3.490 -2.0958 -0.2542 0.9889 11137TIP3 OH294919 9.526 2.011 2.389 0.2564 0.0297 0.8577 11137TIP3 H194920 9.448 1.972 2.427 -0.5453 -0.2108 -0.9171 11137TIP3 H294921 9.522 1.985 2.296 0.9653 2.3484 0.1270 11138TIP3 OH294922 9.094 4.595 1.007 -0.2132 0.0917 -0.3133 11138TIP3 H194923 9.070 4.514 0.963 0.8302 0.2051 -1.1246 11138TIP3 H294924 9.187 4.607 0.988 -0.1191 0.9946 0.5795 11139TIP3 OH294925 8.384 2.425 2.537 -0.4552 0.3834 0.2073 11139TIP3 H194926 8.464 2.416 2.486 -0.0400 -2.9557 1.2193 11139TIP3 H294927 8.410 2.472 2.616 0.1998 0.4702 -0.0599 11140TIP3 OH294928 11.118 3.823 8.272 0.3003 0.0818 0.2681 11140TIP3 H194929 11.028 3.852 8.261 -0.7213 -2.8342 0.1514 11140TIP3 H294930 11.121 3.788 8.361 1.7801 1.4602 0.8093 11141TIP3 OH294931 11.705 10.000 7.106 0.1239 -0.5307 -0.4343 11141TIP3 H194932 11.762 9.997 7.029 -0.0618 -1.5858 -0.5438 11141TIP3 H294933 11.688 9.908 7.127 -1.3196 -0.2411 -0.2364 11142TIP3 OH294934 11.605 6.802 2.024 -0.5801 -0.0730 -0.1978 11142TIP3 H194935 11.599 6.727 2.083 0.1880 -0.5408 -0.6909 11142TIP3 H294936 11.620 6.877 2.081 -0.6031 -0.4059 0.2505 11143TIP3 OH294937 2.081 9.646 9.923 0.2475 -0.3165 -0.4490 11143TIP3 H194938 2.073 9.705 9.998 0.4840 -1.2339 0.3181 11143TIP3 H294939 2.076 9.704 9.846 -0.4644 0.5862 0.2553 11144TIP3 OH294940 5.536 3.684 9.071 -0.5137 0.0598 -0.4482 11144TIP3 H194941 5.563 3.596 9.096 0.8306 0.3149 -0.9369 11144TIP3 H294942 5.557 3.738 9.147 -0.8164 0.0594 -0.3621 11145TIP3 OH294943 1.796 6.866 3.597 -0.1619 -0.2472 0.3933 11145TIP3 H194944 1.719 6.908 3.558 1.9045 1.0329 -2.7715 11145TIP3 H294945 1.824 6.926 3.666 0.2211 1.4107 -1.1364 11146TIP3 OH294946 0.708 1.084 1.997 -0.2344 -0.1229 0.3220 11146TIP3 H194947 0.669 1.048 1.917 -1.0492 1.2271 0.0738 11146TIP3 H294948 0.637 1.081 2.062 0.1101 -0.2745 0.6915 11147TIP3 OH294949 2.971 11.290 10.292 -0.2798 -0.1215 -0.1895 11147TIP3 H194950 2.906 11.229 10.326 -0.1392 0.0781 0.4601 11147TIP3 H294951 3.055 11.251 10.315 -0.1765 -0.0730 -0.4755 11148TIP3 OH294952 4.280 6.050 9.067 0.4163 0.1812 -0.4553 11148TIP3 H194953 4.336 6.120 9.034 1.2706 0.2588 1.0547 11148TIP3 H294954 4.341 5.988 9.107 -0.5055 -0.3029 0.2236 11149TIP3 OH294955 9.569 2.590 9.879 -0.4049 0.1281 -0.8534 11149TIP3 H194956 9.659 2.559 9.892 -1.0407 -1.4490 0.1889 11149TIP3 H294957 9.567 2.623 9.790 1.6535 1.8930 -0.3037 11150TIP3 OH294958 9.190 11.054 2.607 -0.3136 -0.3342 0.3242 11150TIP3 H194959 9.176 11.018 2.695 0.4461 0.9245 0.9965 11150TIP3 H294960 9.106 11.045 2.563 -0.8995 -0.3397 1.4303 11151TIP3 OH294961 6.900 6.490 0.412 0.7939 -0.0556 -1.0865 11151TIP3 H194962 6.909 6.585 0.418 -0.1805 0.1333 -2.2316 11151TIP3 H294963 6.893 6.472 0.318 -0.4688 -1.1172 -0.8162 11152TIP3 OH294964 5.675 5.132 9.283 0.6190 0.1601 0.2150 11152TIP3 H194965 5.754 5.158 9.330 0.4662 0.7526 0.1538 11152TIP3 H294966 5.672 5.190 9.207 1.2601 -1.2600 -0.9494 11153TIP3 OH294967 11.304 2.150 9.225 -0.0098 -0.1596 -0.1155 11153TIP3 H194968 11.375 2.206 9.257 -0.3847 0.5560 -0.5366 11153TIP3 H294969 11.287 2.181 9.136 -0.5902 -0.5840 -0.1552 11154TIP3 OH294970 3.643 10.744 8.797 0.5296 0.0291 -0.1597 11154TIP3 H194971 3.661 10.783 8.711 2.2756 1.4741 0.7742 11154TIP3 H294972 3.730 10.721 8.831 -0.1572 -0.8502 1.0849 11155TIP3 OH294973 0.181 5.269 0.406 0.0959 -0.2449 0.0280 11155TIP3 H194974 0.088 5.250 0.413 0.2330 -0.8127 0.4063 11155TIP3 H294975 0.204 5.244 0.317 -0.1052 -0.1426 -0.0527 11156TIP3 OH294976 12.020 7.235 0.002 -0.0928 -0.3440 -0.3135 11156TIP3 H194977 12.113 7.225 11.048 -0.3992 -0.5702 -1.5634 11156TIP3 H294978 12.014 7.324 0.038 0.8639 -0.8901 1.2702 11157TIP3 OH294979 6.963 8.857 1.251 -0.3243 0.3801 0.5926 11157TIP3 H194980 6.954 8.770 1.212 -1.9488 1.0142 -0.5426 11157TIP3 H294981 6.953 8.918 1.177 -0.6906 1.5684 1.5849 11158TIP3 OH294982 8.097 0.852 3.460 0.2993 0.3561 0.4590 11158TIP3 H194983 8.124 0.935 3.419 -0.6655 0.3719 -0.1805 11158TIP3 H294984 8.002 0.856 3.462 0.1630 -1.2301 -0.6765 11159TIP3 OH294985 11.794 12.119 8.632 0.8173 0.6039 0.0628 11159TIP3 H194986 11.792 12.061 8.708 1.5205 -0.4398 -0.6920 11159TIP3 H294987 11.740 0.026 8.658 -0.9165 -0.8002 0.7210 11160TIP3 OH294988 1.699 5.842 9.167 0.1977 -0.0258 0.9218 11160TIP3 H194989 1.730 5.890 9.090 -0.1157 1.6136 1.7596 11160TIP3 H294990 1.706 5.750 9.142 1.8650 0.3835 -0.3879 11161TIP3 OH294991 7.078 0.592 2.504 0.0920 -0.6881 0.2485 11161TIP3 H194992 7.019 0.526 2.467 1.8143 -2.7563 0.9502 11161TIP3 H294993 7.025 0.671 2.510 -1.9634 -1.8667 -1.0528 11162TIP3 OH294994 11.259 1.042 2.465 -0.5059 0.4018 0.5391 11162TIP3 H194995 11.198 1.064 2.536 -1.6851 -1.7952 0.2889 11162TIP3 H294996 11.255 0.947 2.458 2.1985 0.2710 -0.2278 11163TIP3 OH294997 11.982 2.653 2.734 -0.1199 0.3645 0.5637 11163TIP3 H194998 11.928 2.624 2.808 -0.4961 -1.7406 -0.4689 11163TIP3 H294999 12.070 2.620 2.755 0.3369 1.8704 1.1775 11164TIP3 OH295000 3.589 7.919 2.410 0.6629 -0.1527 0.4615 11164TIP3 H195001 3.503 7.882 2.392 -0.2667 1.0315 2.2233 11164TIP3 H295002 3.649 7.864 2.360 -1.1202 -0.7964 -1.1119 11165TIP3 OH295003 9.840 5.168 1.229 0.1807 -0.0362 -0.2607 11165TIP3 H195004 9.794 5.147 1.310 0.8147 -1.0155 -0.1389 11165TIP3 H295005 9.800 5.250 1.199 -1.3148 -0.6081 0.0795 11166TIP3 OH295006 2.238 3.056 0.932 0.4092 0.1713 1.0307 11166TIP3 H195007 2.162 3.000 0.945 0.1778 0.0160 -0.7194 11166TIP3 H295008 2.208 3.125 0.873 0.6235 2.3716 3.3069 11167TIP3 OH295009 6.117 0.917 9.265 0.1997 0.6994 -0.2318 11167TIP3 H195010 6.033 0.958 9.284 0.1224 0.5224 -0.1911 11167TIP3 H295011 6.124 0.920 9.169 0.1261 0.6709 -0.2376 11168TIP3 OH295012 11.356 6.201 2.631 0.5516 -0.0480 0.1294 11168TIP3 H195013 11.393 6.130 2.578 -0.5021 0.2043 -0.9907 11168TIP3 H295014 11.314 6.157 2.704 2.4553 -0.3761 1.0901 11169TIP3 OH295015 4.896 11.297 8.295 0.4033 -0.3432 -0.5983 11169TIP3 H195016 4.959 11.362 8.325 1.0836 -1.1618 -0.2201 11169TIP3 H295017 4.893 11.232 8.365 1.4918 -1.9312 -1.9510 11170TIP3 OH295018 0.355 1.536 7.260 0.7452 0.2623 0.2821 11170TIP3 H195019 0.419 1.598 7.295 1.7318 -0.3468 -0.3928 11170TIP3 H295020 0.349 1.558 7.167 0.7817 -0.3745 0.1254 11171TIP3 OH295021 3.520 2.998 9.775 0.1697 -0.0129 0.4598 11171TIP3 H195022 3.478 3.051 9.706 0.5632 2.8206 2.2366 11171TIP3 H295023 3.490 2.909 9.758 0.2657 0.5158 -3.3542 11172TIP3 OH295024 3.203 6.231 10.782 0.2898 0.1987 -0.2026 11172TIP3 H195025 3.140 6.172 10.741 1.8283 -1.2405 -0.6470 11172TIP3 H295026 3.218 6.299 10.716 0.1065 -0.1345 -0.5966 11173TIP3 OH295027 9.363 2.931 9.681 -0.5562 0.1402 -0.3086 11173TIP3 H195028 9.440 2.876 9.668 0.1727 0.7938 1.0062 11173TIP3 H295029 9.303 2.876 9.732 -0.3805 0.1017 -0.1418 11174TIP3 OH295030 4.622 8.660 3.005 -0.3051 -0.3315 0.5060 11174TIP3 H195031 4.652 8.608 3.080 1.9372 0.5068 0.2716 11174TIP3 H295032 4.637 8.750 3.031 1.1780 -0.0307 -1.1431 11175TIP3 OH295033 10.299 6.180 2.147 0.0478 -0.4425 0.5191 11175TIP3 H195034 10.382 6.161 2.103 0.0284 -1.0348 0.7294 11175TIP3 H295035 10.233 6.135 2.095 0.0075 -1.0148 1.0493 11176TIP3 OH295036 6.883 4.108 9.536 -0.1073 0.0918 -0.6757 11176TIP3 H195037 6.974 4.128 9.519 0.2430 1.2207 1.9922 11176TIP3 H295038 6.838 4.193 9.534 -0.8891 -0.3096 -0.8235 11177TIP3 OH295039 10.931 11.313 8.671 -0.0150 -0.1892 -0.0930 11177TIP3 H195040 10.898 11.335 8.758 -1.6536 -0.8332 -0.5239 11177TIP3 H295041 11.000 11.377 8.655 0.7774 -0.4603 1.9305 11178TIP3 OH295042 6.917 9.928 9.916 0.1510 0.4965 0.0850 11178TIP3 H195043 6.946 10.009 9.874 0.1326 0.5825 0.2353 11178TIP3 H295044 6.880 9.875 9.845 0.4245 0.5006 -0.0628 11179TIP3 OH295045 1.744 6.528 10.235 0.0522 -0.2976 -0.0520 11179TIP3 H195046 1.797 6.454 10.264 -1.2960 -1.7502 -1.0625 11179TIP3 H295047 1.656 6.507 10.266 -0.1825 1.4290 0.5305 11180TIP3 OH295048 10.515 2.841 1.160 -0.1761 -0.7005 -0.6108 11180TIP3 H195049 10.532 2.934 1.143 -1.2183 -0.4070 -0.1047 11180TIP3 H295050 10.601 2.799 1.150 -0.2443 -0.2415 -4.2410 11181TIP3 OH295051 1.757 11.718 9.170 0.5459 0.1170 -0.2143 11181TIP3 H195052 1.676 11.736 9.121 -0.8087 1.3288 2.2885 11181TIP3 H295053 1.737 11.641 9.222 0.8297 0.6715 0.7382 11182TIP3 OH295054 12.123 4.486 0.821 0.2663 -0.0196 0.2383 11182TIP3 H195055 0.006 4.423 0.770 0.6828 -0.8167 1.6084 11182TIP3 H295056 0.008 4.566 0.819 0.0108 0.1511 -1.0130 11183TIP3 OH295057 8.894 1.648 1.039 -0.1204 0.6608 0.0716 11183TIP3 H195058 8.885 1.637 0.945 1.0933 0.8849 -0.0954 11183TIP3 H295059 8.930 1.736 1.050 -0.1582 0.6033 0.7322 11184TIP3 OH295060 4.743 1.299 4.141 -0.1224 0.2391 -0.3574 11184TIP3 H195061 4.740 1.333 4.231 1.5056 2.3127 -0.9949 11184TIP3 H295062 4.698 1.215 4.146 1.2181 -0.4677 2.7529 11185TIP3 OH295063 3.528 11.703 9.819 0.7200 -0.0433 0.1587 11185TIP3 H195064 3.554 11.683 9.909 2.0569 0.9195 0.0144 11185TIP3 H295065 3.436 11.677 9.814 0.1918 1.2461 2.2326 11186TIP3 OH295066 9.493 8.530 9.556 -0.0055 -0.1574 -0.2881 11186TIP3 H195067 9.507 8.436 9.543 0.3500 -0.2167 0.4679 11186TIP3 H295068 9.569 8.572 9.516 1.2003 -0.3510 1.6343 11187TIP3 OH295069 3.494 8.669 8.256 -0.9697 0.1651 -0.6460 11187TIP3 H195070 3.451 8.701 8.335 -1.7011 -0.2408 -0.8730 11187TIP3 H295071 3.587 8.686 8.270 -1.0013 -0.6267 0.6417 11188TIP3 OH295072 0.543 10.709 10.856 -0.8655 -0.4921 0.2074 11188TIP3 H195073 0.617 10.691 10.798 -1.1805 0.7311 -0.6211 11188TIP3 H295074 0.516 10.798 10.833 -0.7792 0.1873 2.5066 11189TIP3 OH295075 4.132 0.015 0.347 -0.4996 0.1278 0.0250 11189TIP3 H195076 4.129 0.001 0.252 1.5324 0.6621 -0.1625 11189TIP3 H295077 4.040 0.016 0.374 -1.0781 -2.7897 -1.4863 11190TIP3 OH295078 10.667 11.447 1.475 -0.1855 0.5357 -0.0188 11190TIP3 H195079 10.650 11.431 1.382 -2.2707 -1.6782 0.6622 11190TIP3 H295080 10.761 11.467 1.479 0.2847 -0.8320 -2.4162 11191TIP3 OH295081 1.908 5.557 1.688 -0.3628 -0.4564 -0.3091 11191TIP3 H195082 1.937 5.569 1.778 -0.4376 -1.5128 -0.1243 11191TIP3 H295083 1.987 5.572 1.636 -0.5360 1.1166 -0.1616 11192TIP3 OH295084 11.606 7.315 0.354 -0.1140 0.2287 -0.5400 11192TIP3 H195085 11.517 7.346 0.333 0.0215 -0.0339 -1.5227 11192TIP3 H295086 11.658 7.337 0.277 0.4559 -0.5549 -0.3869 11193TIP3 OH295087 7.454 5.382 2.402 -0.0190 0.4475 0.5437 11193TIP3 H195088 7.538 5.341 2.418 0.7027 2.0187 0.9774 11193TIP3 H295089 7.393 5.337 2.460 0.7710 0.1088 1.1149 11194TIP3 OH295090 8.256 3.800 9.984 0.3025 -0.7826 -0.0172 11194TIP3 H195091 8.224 3.763 9.901 0.2335 0.5580 -0.6234 11194TIP3 H295092 8.197 3.873 10.002 2.9464 1.9050 -1.2675 11195TIP3 OH295093 12.100 8.690 7.417 0.4427 0.2446 0.2052 11195TIP3 H195094 12.110 8.594 7.421 2.0431 0.3677 -0.0643 11195TIP3 H295095 12.127 8.713 7.328 1.0004 1.0272 0.5642 11196TIP3 OH295096 7.999 2.140 4.026 0.4124 -0.0007 -0.3157 11196TIP3 H195097 7.973 2.223 3.986 -0.7491 0.6417 1.6231 11196TIP3 H295098 7.999 2.157 4.120 0.2221 -2.1741 0.1474 11197TIP3 OH295099 3.558 4.980 2.343 0.1558 0.1897 0.6131 11197TIP3 H195100 3.495 5.052 2.339 -0.9238 -0.6886 1.3071 11197TIP3 H295101 3.643 5.021 2.324 -0.6872 1.2840 -1.0118 11198TIP3 OH295102 11.250 0.375 8.376 -0.1501 -0.0919 0.3305 11198TIP3 H195103 11.265 0.442 8.310 -0.2523 0.3582 0.7592 11198TIP3 H295104 11.253 0.422 8.459 -0.2269 -0.6179 0.6362 11199TIP3 OH295105 1.271 9.109 1.705 0.0384 -0.0597 0.0947 11199TIP3 H195106 1.366 9.110 1.703 0.0662 -0.1513 0.9314 11199TIP3 H295107 1.246 9.030 1.657 0.5033 -1.6789 2.3493 11200TIP3 OH295108 12.133 2.272 2.390 -0.4189 -0.2666 0.0694 11200TIP3 H195109 0.011 2.355 2.403 -1.3590 0.1779 0.7276 11200TIP3 H295110 12.163 2.217 2.463 1.5074 -1.1504 -1.3110 11201TIP3 OH295111 9.372 7.595 10.599 -0.3198 0.0930 0.5653 11201TIP3 H195112 9.331 7.639 10.674 -0.3838 2.2080 -0.6362 11201TIP3 H295113 9.378 7.663 10.532 -0.3705 -1.7753 -1.4087 11202TIP3 OH295114 10.937 6.976 9.600 0.4205 0.2068 0.3451 11202TIP3 H195115 11.002 7.021 9.546 0.9617 0.4932 1.2126 11202TIP3 H295116 10.964 6.884 9.598 -0.2356 0.0096 -0.7910 11203TIP3 OH295117 5.688 11.394 2.817 -0.1805 0.3966 0.5199 11203TIP3 H195118 5.682 11.421 2.726 -0.0097 0.9246 0.6580 11203TIP3 H295119 5.628 11.453 2.863 -0.5886 -0.1480 0.6903 11204TIP3 OH295120 7.280 1.419 10.538 0.4034 -0.7766 0.5446 11204TIP3 H195121 7.309 1.338 10.494 -0.6242 -0.1834 -1.3238 11204TIP3 H295122 7.340 1.429 10.612 1.4004 -2.5246 0.0224 11205TIP3 OH295123 5.204 2.414 1.038 0.3476 0.3182 -0.7912 11205TIP3 H195124 5.149 2.448 0.968 -0.1814 -1.1023 -1.0751 11205TIP3 H295125 5.170 2.455 1.117 -0.2958 0.4219 -1.1184 11206TIP3 OH295126 0.609 2.345 0.564 -0.2038 -0.4916 0.2774 11206TIP3 H195127 0.559 2.312 0.489 -1.4265 0.0589 0.8168 11206TIP3 H295128 0.571 2.431 0.581 -0.1542 -0.7336 1.7193 11207TIP3 OH295129 2.535 10.906 10.086 0.1404 -0.1119 0.6954 11207TIP3 H195130 2.575 10.917 10.172 -0.1858 -0.0962 0.8468 11207TIP3 H295131 2.608 10.914 10.024 0.4071 -0.3198 0.9797 11208TIP3 OH295132 1.806 3.958 0.980 0.2112 0.0857 -0.2453 11208TIP3 H195133 1.711 3.956 0.976 -0.2301 -1.3499 4.6143 11208TIP3 H295134 1.834 3.887 0.922 -1.7722 -0.4839 -0.5773 11209TIP3 OH295135 1.707 6.962 0.213 -0.1004 -0.2297 0.0059 11209TIP3 H195136 1.720 7.027 0.144 0.6382 -0.4959 -0.1109 11209TIP3 H295137 1.748 7.000 0.290 0.5944 -0.6818 -0.1366 11210TIP3 OH295138 4.578 1.420 10.566 0.4248 0.0603 -0.1810 11210TIP3 H195139 4.660 1.437 10.519 -0.2201 -0.5858 -1.5712 11210TIP3 H295140 4.576 1.488 10.634 0.5563 2.1630 -2.1574 11211TIP3 OH295141 2.393 9.802 10.388 -0.4354 0.5479 -0.6774 11211TIP3 H195142 2.484 9.778 10.407 -1.4340 -2.1734 1.6091 11211TIP3 H295143 2.396 9.845 10.303 2.8681 -0.2459 -1.1083 11212TIP3 OH295144 0.216 8.124 10.316 -0.2464 0.2909 -0.5289 11212TIP3 H195145 0.121 8.136 10.316 -0.2326 0.3896 -0.8621 11212TIP3 H295146 0.229 8.041 10.363 -0.4627 0.5467 -0.0073 11213TIP3 OH295147 11.396 8.336 7.973 -0.6676 -0.1968 0.3008 11213TIP3 H195148 11.345 8.254 7.970 -0.6949 -0.1642 -0.1385 11213TIP3 H295149 11.388 8.365 8.063 -0.4986 -0.7830 0.5125 11214TIP3 OH295150 8.772 6.856 1.554 -0.3040 0.2309 -0.2635 11214TIP3 H195151 8.691 6.879 1.509 0.8316 1.3655 -1.8277 11214TIP3 H295152 8.775 6.915 1.630 -1.0263 0.0506 -0.0918 11215TIP3 OH295153 11.255 0.707 1.491 0.8830 -0.1474 -0.1962 11215TIP3 H195154 11.232 0.622 1.529 0.1687 -0.0567 -0.4025 11215TIP3 H295155 11.311 0.685 1.416 1.2430 -0.3959 0.1416 11216TIP3 OH295156 3.234 0.601 10.786 0.7437 0.4773 -0.1110 11216TIP3 H195157 3.302 0.587 10.852 -1.3797 -3.6383 1.5670 11216TIP3 H295158 3.238 0.524 10.730 -1.6785 0.6977 -0.7152 11217TIP3 OH295159 7.349 2.458 1.604 0.7455 0.1742 -0.0999 11217TIP3 H195160 7.294 2.536 1.609 -1.5880 -1.4129 0.3301 11217TIP3 H295161 7.357 2.429 1.694 -2.1488 -2.4463 -0.5344 11218TIP3 OH295162 8.250 5.708 2.299 -0.0721 -0.2067 -0.3150 11218TIP3 H195163 8.218 5.762 2.226 -0.9704 -2.1276 -1.4205 11218TIP3 H295164 8.172 5.670 2.338 0.3849 0.9185 1.8292 11219TIP3 OH295165 2.389 4.905 1.056 -0.2616 0.0246 -0.4374 11219TIP3 H195166 2.472 4.870 1.087 0.1795 1.7823 0.4203 11219TIP3 H295167 2.351 4.833 1.004 1.7542 -0.8113 -0.8335 11220TIP3 OH295168 9.794 5.564 10.757 0.6483 -0.4130 -0.1324 11220TIP3 H195169 9.825 5.544 10.668 0.8206 -0.1560 -0.1322 11220TIP3 H295170 9.774 5.658 10.754 -1.2043 -0.7915 -0.4529 11221TIP3 OH295171 4.533 0.637 3.207 -0.2435 -0.2119 0.5278 11221TIP3 H195172 4.611 0.682 3.240 0.4118 -0.4441 -0.6251 11221TIP3 H295173 4.470 0.707 3.192 0.3200 0.1877 -0.0373 11222TIP3 OH295174 11.142 5.876 1.853 0.6039 0.1440 -0.3670 11222TIP3 H195175 11.200 5.945 1.818 1.4763 0.3359 1.3787 11222TIP3 H295176 11.190 5.795 1.839 -0.1369 -0.0778 -1.8149 11223TIP3 OH295177 6.404 6.767 10.430 0.0708 0.4864 -0.3549 11223TIP3 H195178 6.500 6.759 10.433 0.0611 0.3224 2.7088 11223TIP3 H295179 6.372 6.678 10.439 -0.4242 0.5202 -1.5499 11224TIP3 OH295180 0.521 7.231 10.970 -0.3240 -0.4602 0.1988 11224TIP3 H195181 0.506 7.279 10.888 -2.2967 1.0994 1.3786 11224TIP3 H295182 0.616 7.231 10.980 -0.1093 4.1259 0.5104 11225TIP3 OH295183 6.866 4.381 9.534 -0.8027 -0.0237 -0.5325 11225TIP3 H195184 6.913 4.364 9.453 2.3052 -0.5309 1.2355 11225TIP3 H295185 6.807 4.453 9.513 0.9316 0.8400 -2.8563 11226TIP3 OH295186 5.748 0.909 10.070 -0.0816 0.2459 0.4515 11226TIP3 H195187 5.835 0.938 10.096 0.1087 0.8460 -0.7994 11226TIP3 H295188 5.712 0.868 10.148 1.9436 -1.5066 0.5263 11227TIP3 OH295189 4.948 1.566 1.400 0.1339 0.3162 -0.0160 11227TIP3 H195190 4.924 1.486 1.447 -0.2080 0.6657 0.4155 11227TIP3 H295191 5.030 1.545 1.357 0.1229 -0.2212 0.2158 11228TIP3 OH295192 2.123 7.524 2.985 0.3361 -0.0116 0.6849 11228TIP3 H195193 2.118 7.442 3.035 1.8196 -0.1473 0.6502 11228TIP3 H295194 2.065 7.584 3.033 -1.0750 -1.1547 0.4964 11229TIP3 OH295195 2.610 1.068 2.176 0.4438 -0.0624 0.1965 11229TIP3 H195196 2.689 1.071 2.123 0.1811 3.1811 -0.1918 11229TIP3 H295197 2.595 1.158 2.202 0.2118 -1.3058 5.4337 11230TIP3 OH295198 10.305 11.732 10.441 0.3363 0.0080 -0.2808 11230TIP3 H195199 10.239 11.734 10.372 -1.4650 -1.6747 1.2884 11230TIP3 H295200 10.349 11.648 10.430 -0.5788 -0.6886 1.0903 11231TIP3 OH295201 5.194 9.811 1.826 -0.2390 0.3913 0.5100 11231TIP3 H195202 5.163 9.766 1.747 2.8480 -3.2658 1.0934 11231TIP3 H295203 5.231 9.893 1.794 -0.6738 -0.1569 -1.5728 11232TIP3 OH295204 10.408 6.756 9.357 -0.1616 -0.5166 0.5291 11232TIP3 H195205 10.422 6.848 9.377 0.9198 -0.7996 1.1465 11232TIP3 H295206 10.363 6.722 9.435 -1.2774 -0.3541 -0.0256 11233TIP3 OH295207 5.572 6.774 9.564 0.2342 0.6839 0.0558 11233TIP3 H195208 5.510 6.842 9.537 1.2013 1.7943 0.5535 11233TIP3 H295209 5.609 6.806 9.646 0.4634 -0.6225 0.4970 11234TIP3 OH295210 8.362 6.274 1.029 -0.0498 0.1826 0.3597 11234TIP3 H195211 8.378 6.350 0.973 -1.3921 0.6589 0.5866 11234TIP3 H295212 8.383 6.199 0.974 -0.0348 0.6817 -0.3275 11235TIP3 OH295213 7.160 4.903 2.518 0.1272 -0.1558 0.0864 11235TIP3 H195214 7.241 4.947 2.542 0.8111 -0.2047 -1.9568 11235TIP3 H295215 7.185 4.812 2.500 -0.6645 -0.5528 0.8681 11236TIP3 OH295216 10.841 1.330 9.327 -0.8905 -0.1194 0.5497 11236TIP3 H195217 10.779 1.259 9.311 -2.1042 0.7397 1.3264 11236TIP3 H295218 10.912 1.288 9.376 0.2105 -1.5530 -2.0574 11237TIP3 OH295219 11.059 11.598 3.008 -0.4196 -0.6494 -0.0130 11237TIP3 H195220 10.985 11.566 2.956 -1.8470 -1.1823 2.1599 11237TIP3 H295221 11.089 11.520 3.056 0.5891 -0.1132 0.2458 11238TIP3 OH295222 3.581 8.273 7.974 -0.3276 0.1823 0.2054 11238TIP3 H195223 3.568 8.243 7.884 0.0952 1.0963 -0.1788 11238TIP3 H295224 3.492 8.293 8.005 -0.5778 -1.1064 0.3615 11239TIP3 OH295225 2.940 0.954 0.297 -0.5903 0.7127 0.0110 11239TIP3 H195226 2.944 1.010 0.219 0.1784 -1.0785 -1.3029 11239TIP3 H295227 3.005 0.886 0.281 -1.7651 -0.8073 1.3549 11240TIP3 OH295228 12.160 5.011 1.514 0.3494 0.1616 -0.8519 11240TIP3 H195229 12.090 4.946 1.505 -0.3594 0.4434 1.6856 11240TIP3 H295230 0.065 4.963 1.553 -0.2307 0.8095 1.1864 11241TIP3 OH295231 10.310 10.034 2.051 -1.0067 0.1497 0.3720 11241TIP3 H195232 10.285 9.942 2.060 0.7739 -0.2690 1.5449 11241TIP3 H295233 10.328 10.044 1.957 -1.0827 -0.7329 0.2527 11242TIP3 OH295234 8.039 10.055 2.391 -0.1573 -0.1227 0.6675 11242TIP3 H195235 8.113 10.109 2.363 -0.1073 1.1012 2.9341 11242TIP3 H295236 8.015 10.006 2.313 2.2018 0.4059 -0.4910 11243TIP3 OH295237 2.365 4.131 8.050 -0.1104 0.1878 -0.0653 11243TIP3 H195238 2.445 4.079 8.048 -0.2825 -0.0759 -0.2466 11243TIP3 H295239 2.296 4.068 8.027 -0.4910 0.1660 1.0675 11244TIP3 OH295240 11.754 0.284 6.959 0.1837 0.6826 0.1936 11244TIP3 H195241 11.704 0.210 6.925 0.6450 0.3268 0.2794 11244TIP3 H295242 11.739 0.282 7.053 0.4344 0.5149 0.2314 11245TIP3 OH295243 5.208 2.715 9.624 0.5151 -0.1031 -0.4238 11245TIP3 H195244 5.269 2.783 9.653 1.1865 -1.4456 1.4582 11245TIP3 H295245 5.255 2.633 9.637 0.2190 -0.9878 -3.8582 11246TIP3 OH295246 9.371 0.822 10.430 -0.3563 -0.1183 0.1522 11246TIP3 H195247 9.380 0.911 10.398 0.6976 -0.4693 -0.6170 11246TIP3 H295248 9.462 0.791 10.438 -0.6910 -0.9378 0.9110 11247TIP3 OH295249 10.153 9.435 0.739 -0.1467 -0.2719 -0.3072 11247TIP3 H195250 10.082 9.375 0.716 -1.2533 0.3867 1.2351 11247TIP3 H295251 10.233 9.387 0.716 -1.0147 -1.9558 0.0206 11248TIP3 OH295252 1.293 5.101 1.166 -0.0703 -0.0454 -0.4800 11248TIP3 H195253 1.382 5.083 1.195 -0.1011 1.3738 0.5757 11248TIP3 H295254 1.238 5.056 1.229 -0.1085 0.6466 -0.0113 11249TIP3 OH295255 4.094 8.490 7.995 -0.1577 -0.4323 -0.0006 11249TIP3 H195256 4.026 8.434 7.956 -0.0439 0.8071 -2.1468 11249TIP3 H295257 4.176 8.446 7.973 -0.1349 -0.2133 -0.3628 11250TIP3 OH295258 8.691 4.623 2.851 0.4217 1.0950 0.4545 11250TIP3 H195259 8.700 4.547 2.909 1.0258 0.6593 -0.1979 11250TIP3 H295260 8.607 4.662 2.876 -1.1694 -1.2021 -0.8176 11251TIP3 OH295261 2.573 4.890 8.439 -0.3704 -0.7357 -0.6305 11251TIP3 H195262 2.585 4.828 8.511 -1.2683 -1.3273 -0.9784 11251TIP3 H295263 2.618 4.970 8.469 0.2941 -1.3506 0.0666 11252TIP3 OH295264 11.085 1.612 9.518 0.2533 0.3286 -0.5630 11252TIP3 H195265 11.158 1.673 9.506 -0.6035 1.4870 -0.0466 11252TIP3 H295266 11.114 1.532 9.474 1.5058 1.0148 -1.0544 11253TIP3 OH295267 11.541 6.444 3.910 -0.0409 0.1009 -0.3364 11253TIP3 H195268 11.605 6.501 3.867 1.1386 -0.5276 0.5065 11253TIP3 H295269 11.520 6.489 3.992 1.7796 -1.1369 0.8874 11254TIP3 OH295270 6.145 10.899 2.960 0.7409 -0.5272 0.0372 11254TIP3 H195271 6.174 10.961 3.027 1.2002 -1.8788 1.1340 11254TIP3 H295272 6.194 10.924 2.882 2.6360 -0.8793 1.0614 11255TIP3 OH295273 8.400 7.052 2.498 -0.5367 -0.0766 0.2498 11255TIP3 H195274 8.315 7.010 2.492 -1.4001 1.2917 2.0530 11255TIP3 H295275 8.433 7.029 2.585 0.9835 -0.6149 -0.4333 11256TIP3 OH295276 0.187 9.104 2.960 -0.8441 0.0083 0.5297 11256TIP3 H195277 0.248 9.046 3.006 -0.0625 0.2166 -0.2309 11256TIP3 H295278 0.114 9.047 2.937 -0.0768 -0.6932 -0.2167 11257TIP3 OH295279 9.468 0.315 2.021 -0.7409 -0.1267 1.1009 11257TIP3 H195280 9.524 0.358 2.085 1.0039 0.1143 -0.5000 11257TIP3 H295281 9.487 0.222 2.031 -2.4971 -0.3852 2.7022 11258TIP3 OH295282 4.279 2.956 8.788 -0.4480 -0.3403 0.0745 11258TIP3 H195283 4.281 3.050 8.771 1.9459 -0.0787 1.3369 11258TIP3 H295284 4.250 2.917 8.706 2.6218 1.2879 -1.9775 11259TIP3 OH295285 1.711 10.583 1.868 -0.1800 0.1819 0.2766 11259TIP3 H195286 1.731 10.677 1.863 -0.3789 0.1944 -0.3631 11259TIP3 H295287 1.703 10.565 1.961 0.6701 0.6319 0.4452 11260TIP3 OH295288 6.813 10.228 2.554 0.2477 0.3827 0.2039 11260TIP3 H195289 6.782 10.138 2.541 -1.4582 0.9213 0.3321 11260TIP3 H295290 6.904 10.218 2.584 0.4800 -1.2438 -0.9013 11261TIP3 OH295291 8.068 1.800 2.360 -0.5058 0.2724 -0.0373 11261TIP3 H195292 8.025 1.847 2.288 1.0402 0.5421 -0.8230 11261TIP3 H295293 8.104 1.870 2.415 -1.6576 0.0652 1.0163 11262TIP3 OH295294 11.876 0.454 1.906 -0.0795 -0.3091 -0.0743 11262TIP3 H195295 11.943 0.390 1.881 0.4359 0.4473 -0.6518 11262TIP3 H295296 11.831 0.413 1.980 -1.0650 -2.2182 -1.6229 11263TIP3 OH295297 11.002 0.702 7.876 -0.2677 0.1585 0.2628 11263TIP3 H195298 11.090 0.691 7.840 -1.0708 -0.0432 -1.7678 11263TIP3 H295299 10.991 0.797 7.881 0.0565 0.1857 0.5199 11264TIP3 OH295300 11.677 8.155 0.172 0.1444 -0.2843 -0.1547 11264TIP3 H195301 11.704 8.103 0.096 -0.5751 0.4593 -0.9409 11264TIP3 H295302 11.635 8.093 0.231 -0.2927 -0.6794 -0.8758 11265TIP3 OH295303 3.461 8.587 9.680 0.3896 0.0396 -0.3023 11265TIP3 H195304 3.500 8.566 9.765 -0.1418 0.9576 0.1878 11265TIP3 H295305 3.415 8.669 9.695 0.4675 0.3316 -1.5435 11266TIP3 OH295306 3.694 10.537 8.190 0.0334 -0.5621 0.2413 11266TIP3 H195307 3.613 10.509 8.147 0.2202 -0.5309 -0.1268 11266TIP3 H295308 3.732 10.602 8.131 0.9186 -1.4169 -0.1363 11267TIP3 OH295309 1.846 6.898 10.175 0.2005 0.2106 -0.1244 11267TIP3 H195310 1.779 6.934 10.232 2.1229 0.7868 1.9142 11267TIP3 H295311 1.894 6.974 10.143 0.0564 -0.2009 -1.3945 11268TIP3 OH295312 2.838 2.340 9.526 0.0385 -0.4148 -0.0121 11268TIP3 H195313 2.900 2.268 9.536 -0.2002 -0.4088 1.7442 11268TIP3 H295314 2.875 2.411 9.579 -0.1154 0.5230 -1.1059 11269TIP3 OH295315 2.623 8.002 10.610 -0.3690 -0.2879 0.2567 11269TIP3 H195316 2.595 7.994 10.701 -0.2174 2.0876 0.5821 11269TIP3 H295317 2.586 8.085 10.580 3.7640 1.7185 -0.1341 11270TIP3 OH295318 3.372 3.121 10.056 0.2757 0.7246 -0.2254 11270TIP3 H195319 3.302 3.070 10.097 0.1134 0.9034 -0.2799 11270TIP3 H295320 3.450 3.098 10.107 0.1404 0.6823 -0.0340 11271TIP3 OH295321 7.659 8.246 8.447 -0.0767 0.1126 0.1672 11271TIP3 H195322 7.730 8.288 8.495 -0.4044 2.4309 -1.2181 11271TIP3 H295323 7.581 8.260 8.502 -0.0016 0.4002 0.2021 11272TIP3 OH295324 10.741 6.685 9.166 -0.2277 -0.1881 -0.6653 11272TIP3 H195325 10.702 6.622 9.105 3.2417 -1.4965 -1.7962 11272TIP3 H295326 10.717 6.653 9.253 -1.4457 -1.0135 -1.2822 11273TIP3 OH295327 2.641 9.986 10.265 -0.7681 -0.4086 0.3473 11273TIP3 H195328 2.681 10.069 10.237 1.0998 -1.1268 0.7665 11273TIP3 H295329 2.555 9.986 10.223 -0.3931 1.2680 -0.5106 11274TIP3 OH295330 11.185 3.413 2.906 -0.0062 -1.1223 -0.6215 11274TIP3 H195331 11.244 3.338 2.897 -0.3043 -1.3617 -0.6058 11274TIP3 H295332 11.105 3.376 2.944 0.4639 -0.5018 1.0543 11275TIP3 OH295333 7.518 0.336 10.238 0.3197 -0.3231 0.2956 11275TIP3 H195334 7.439 0.384 10.214 -0.4453 -1.1172 1.1797 11275TIP3 H295335 7.580 0.405 10.265 -1.3151 0.1713 3.2010 11276TIP3 OH295336 1.122 10.383 3.280 -0.1492 -0.0302 -0.0039 11276TIP3 H195337 1.131 10.443 3.354 -0.6796 -0.6165 0.5465 11276TIP3 H295338 1.154 10.299 3.312 0.4282 -0.0988 -0.7165 11277TIP3 OH295339 7.597 3.866 0.143 -0.4866 0.2593 -0.7304 11277TIP3 H195340 7.597 3.929 0.215 -1.3507 -0.1621 -0.3493 11277TIP3 H295341 7.541 3.906 0.076 -0.2606 0.3247 -0.8828 11278TIP3 OH295342 5.694 4.016 1.914 -0.0443 -0.0771 0.3309 11278TIP3 H195343 5.763 3.953 1.935 -1.1574 -1.5536 -0.2492 11278TIP3 H295344 5.625 3.998 1.977 -0.5736 0.2125 -0.1551 11279TIP3 OH295345 2.771 11.965 1.751 0.2741 0.7254 0.0508 11279TIP3 H195346 2.811 11.895 1.803 0.7586 1.4107 0.6189 11279TIP3 H295347 2.678 11.959 1.769 0.5373 1.6510 1.9032 11280TIP3 OH295348 0.356 10.817 9.337 0.3442 0.5963 -0.7164 11280TIP3 H195349 0.332 10.804 9.245 0.7589 0.0846 -0.7519 11280TIP3 H295350 0.446 10.787 9.343 -0.4222 -1.7301 0.3795 11281TIP3 OH295351 8.991 4.591 8.673 -0.1313 -0.2502 -0.2996 11281TIP3 H195352 9.029 4.675 8.699 0.8088 -0.8213 0.2480 11281TIP3 H295353 8.955 4.555 8.753 -0.5337 -0.3699 -0.5330 11282TIP3 OH295354 10.867 6.970 10.215 -0.9075 0.1996 -0.5735 11282TIP3 H195355 10.804 6.970 10.287 -1.1115 1.2947 -0.7289 11282TIP3 H295356 10.832 6.906 10.153 -0.7785 -0.6810 0.2453 11283TIP3 OH295357 9.150 0.214 3.514 -0.2241 -0.0226 0.0024 11283TIP3 H195358 9.133 0.281 3.580 0.8564 0.2969 -0.0189 11283TIP3 H295359 9.200 0.147 3.560 0.2285 0.0319 -0.4004 11284TIP3 OH295360 3.129 10.952 0.489 -0.7434 -0.5583 0.1257 11284TIP3 H195361 3.192 10.991 0.550 0.6921 -1.3936 -0.7641 11284TIP3 H295362 3.166 10.866 0.468 -1.7086 -0.6903 -1.1523 11285TIP3 OH295363 5.765 11.570 0.983 0.5600 -0.2055 0.0515 11285TIP3 H195364 5.721 11.488 0.961 0.9143 -0.2120 -0.6647 11285TIP3 H295365 5.790 11.559 1.075 -0.7114 -0.2837 0.3968 11286TIP3 OH295366 1.469 10.841 0.721 0.6487 0.2197 -0.2123 11286TIP3 H195367 1.476 10.756 0.764 -0.4467 0.0311 -0.3781 11286TIP3 H295368 1.546 10.889 0.749 0.5474 -0.3201 1.0246 11287TIP3 OH295369 0.164 4.268 7.815 -0.0806 0.2639 -0.5312 11287TIP3 H195370 0.253 4.301 7.824 -0.2952 0.2667 2.9276 11287TIP3 H295371 0.109 4.332 7.860 -2.0412 0.6396 -3.1834 11288TIP3 OH295372 3.053 2.203 0.385 -0.3968 0.1901 0.4059 11288TIP3 H195373 3.130 2.209 0.441 -1.6671 2.7244 2.1038 11288TIP3 H295374 3.061 2.119 0.340 2.3394 -0.4813 1.9627 11289TIP3 OH295375 7.052 2.723 2.975 -0.3880 -0.3233 0.2434 11289TIP3 H195376 6.984 2.673 3.020 -1.7291 1.4375 0.2848 11289TIP3 H295377 7.018 2.735 2.886 0.2714 -0.1449 0.0096 11290TIP3 OH295378 3.056 7.135 2.144 0.0219 0.4337 0.1052 11290TIP3 H195379 3.055 7.058 2.201 0.1873 0.2107 -0.1899 11290TIP3 H295380 3.070 7.099 2.056 0.3032 0.8159 -0.0071 11291TIP3 OH295381 7.850 3.189 3.724 -0.5210 -0.3620 -0.2853 11291TIP3 H195382 7.873 3.106 3.682 -0.4343 -0.5938 0.2260 11291TIP3 H295383 7.928 3.214 3.773 -0.6056 -0.0577 -0.3011 11292TIP3 OH295384 1.475 6.839 1.399 0.2390 -0.3758 -0.2522 11292TIP3 H195385 1.461 6.804 1.487 0.3380 0.5347 0.1353 11292TIP3 H295386 1.411 6.909 1.390 -0.1280 -0.8030 -1.1170 11293TIP3 OH295387 0.174 6.545 10.751 0.2725 0.1026 0.6396 11293TIP3 H195388 0.134 6.550 10.838 2.1816 -0.0370 1.5790 11293TIP3 H295389 0.138 6.465 10.713 1.0115 -1.0453 2.2027 11294TIP3 OH295390 1.100 2.208 8.881 -0.7165 -0.1976 -0.6709 11294TIP3 H195391 1.034 2.142 8.903 0.5614 -1.1775 0.4542 11294TIP3 H295392 1.094 2.273 8.951 0.8686 -1.3953 0.6632 11295TIP3 OH295393 7.239 1.540 9.911 0.7768 0.4354 -0.3102 11295TIP3 H195394 7.244 1.523 9.817 0.5466 -0.4497 -0.1650 11295TIP3 H295395 7.166 1.602 9.920 -0.5240 -0.9901 -0.5341 11296TIP3 OH295396 7.834 4.539 0.100 -0.2933 -0.7196 -0.0006 11296TIP3 H195397 7.744 4.527 0.070 -0.5763 1.0468 0.0226 11296TIP3 H295398 7.830 4.527 0.195 -0.9832 1.4768 0.3075 11297TIP3 OH295399 0.535 1.892 0.322 0.3781 -0.7647 0.0851 11297TIP3 H195400 0.621 1.933 0.314 -0.2099 0.9325 1.7926 11297TIP3 H295401 0.553 1.808 0.365 1.2036 -0.5970 0.0924 11298TIP3 OH295402 4.794 9.149 8.648 0.5394 0.1029 -0.0233 11298TIP3 H195403 4.722 9.113 8.699 -0.7095 0.5586 -1.3721 11298TIP3 H295404 4.775 9.121 8.558 2.3027 -0.1340 -0.3470 11299TIP3 OH295405 1.231 6.520 9.243 1.0654 -0.4344 0.4929 11299TIP3 H195406 1.317 6.478 9.240 1.7526 0.9772 -1.3498 11299TIP3 H295407 1.249 6.611 9.221 -0.8697 -0.0442 0.4162 11300TIP3 OH295408 1.480 10.370 1.719 -0.4865 -0.8558 0.3303 11300TIP3 H195409 1.475 10.281 1.754 2.7955 -1.4774 -0.4041 11300TIP3 H295410 1.549 10.412 1.770 -1.4134 1.0390 0.1268 11301TIP3 OH295411 8.093 8.453 9.919 0.4539 0.1786 -0.0115 11301TIP3 H195412 8.039 8.379 9.948 1.4642 -1.0765 -1.1635 11301TIP3 H295413 8.179 8.435 9.956 0.4729 1.3630 0.5536 11302TIP3 OH295414 6.044 5.733 0.517 0.0461 0.8020 0.4185 11302TIP3 H195415 6.131 5.760 0.488 -0.4440 0.1246 -1.9209 11302TIP3 H295416 5.983 5.782 0.461 -1.0504 0.4481 1.2523 11303TIP3 OH295417 11.333 11.096 2.689 0.2405 0.3327 -0.4478 11303TIP3 H195418 11.308 11.019 2.741 0.0681 0.8376 0.2443 11303TIP3 H295419 11.384 11.061 2.616 1.3410 -0.3295 0.5934 11304TIP3 OH295420 4.141 8.309 0.039 -0.1086 -0.1456 -0.5612 11304TIP3 H195421 4.204 8.315 0.111 2.0073 -1.0371 -2.2412 11304TIP3 H295422 4.148 8.219 0.008 -1.7814 -0.0960 -1.2202 11305TIP3 OH295423 4.035 0.639 1.325 -0.2551 0.0462 0.2914 11305TIP3 H195424 4.042 0.661 1.232 0.3177 1.2236 0.5923 11305TIP3 H295425 4.126 0.626 1.353 -0.4440 -0.6160 0.6272 11306TIP3 OH295426 9.276 10.809 2.972 0.6314 -0.6697 0.1192 11306TIP3 H195427 9.269 10.898 2.938 -0.7859 -0.5409 0.6821 11306TIP3 H295428 9.258 10.752 2.897 -0.4976 -0.4296 0.1979 11307TIP3 OH295429 8.679 10.012 9.356 -0.0920 0.6466 0.1561 11307TIP3 H195430 8.666 9.954 9.431 -0.1573 -1.8302 -1.6492 11307TIP3 H295431 8.595 10.011 9.311 -0.0365 2.0686 -0.0278 11308TIP3 OH295432 4.337 11.361 3.951 0.2293 0.2147 0.0639 11308TIP3 H195433 4.336 11.302 4.027 -0.3335 -0.2002 -0.2576 11308TIP3 H295434 4.267 11.328 3.894 -0.4411 1.4944 0.1053 11309TIP3 OH295435 0.062 7.471 9.802 0.1155 -0.3335 0.1286 11309TIP3 H195436 0.147 7.483 9.760 -0.2353 0.7291 -0.3072 11309TIP3 H295437 0.081 7.415 9.877 1.2226 -0.0382 0.0922 11310TIP3 OH295438 1.290 7.352 1.873 0.6039 0.1187 0.3286 11310TIP3 H195439 1.284 7.407 1.795 0.9102 2.6884 2.0056 11310TIP3 H295440 1.380 7.363 1.903 0.4969 -0.8495 1.0531 11311TIP3 OH295441 9.263 9.896 9.758 0.7054 -0.6669 -0.3024 11311TIP3 H195442 9.214 9.916 9.838 1.0772 -0.9566 0.0010 11311TIP3 H295443 9.196 9.870 9.695 0.4511 -0.8923 0.0575 11312TIP3 OH295444 11.074 0.677 1.163 0.3848 -0.0284 0.1725 11312TIP3 H195445 10.985 0.690 1.195 -0.0009 -0.4586 -0.6919 11312TIP3 H295446 11.070 0.594 1.116 0.8674 0.7036 -1.2041 11313TIP3 OH295447 8.426 1.270 10.011 0.7904 -0.1415 0.2537 11313TIP3 H195448 8.364 1.248 10.081 0.1176 -0.3716 -0.4101 11313TIP3 H295449 8.402 1.358 9.983 1.0034 -0.0846 0.2426 11314TIP3 OH295450 4.921 9.930 2.268 0.8913 0.4766 0.0145 11314TIP3 H195451 4.932 9.978 2.185 1.6151 2.8454 1.3797 11314TIP3 H295452 4.993 9.961 2.323 0.0623 -0.5512 1.7519 11315TIP3 OH295453 1.987 11.125 1.719 -0.3657 0.3124 -0.5951 11315TIP3 H195454 1.984 11.149 1.812 -0.0495 0.1863 -0.5522 11315TIP3 H295455 1.912 11.067 1.707 0.6618 -1.2117 0.0174 11316TIP3 OH295456 2.796 5.844 3.614 -0.6688 0.4052 0.3428 11316TIP3 H195457 2.755 5.808 3.536 -0.4257 -0.3962 0.5784 11316TIP3 H295458 2.775 5.938 3.611 1.0460 0.8125 -1.7651 11317TIP3 OH295459 2.654 11.121 7.986 0.4662 -0.2086 -0.3588 11317TIP3 H195460 2.589 11.172 8.035 1.5650 -0.3585 1.3302 11317TIP3 H295461 2.619 11.032 7.984 0.6738 -0.3282 0.7129 11318TIP3 OH295462 4.516 11.984 0.179 -0.3483 -0.3010 -0.4628 11318TIP3 H195463 4.470 11.959 0.099 -2.1344 -1.1495 0.7672 11318TIP3 H295464 4.500 12.078 0.188 0.0201 -0.1672 -1.1895 11319TIP3 OH295465 5.594 7.133 2.313 -0.3322 -0.2723 -0.5300 11319TIP3 H195466 5.601 7.044 2.276 0.5725 -0.7322 0.6800 11319TIP3 H295467 5.512 7.132 2.361 -1.5007 0.3185 -2.4184 11320TIP3 OH295468 7.178 11.525 2.180 -0.5291 -0.1115 0.2889 11320TIP3 H195469 7.237 11.549 2.108 -1.2033 0.9629 0.0677 11320TIP3 H295470 7.221 11.451 2.222 0.9057 0.5373 0.0391 11321TIP3 OH295471 6.015 6.619 8.871 0.3258 -0.0544 -0.2364 11321TIP3 H195472 5.994 6.614 8.964 -0.7474 1.4459 -0.3651 11321TIP3 H295473 6.089 6.679 8.865 2.2522 -2.2634 -0.1607 11322TIP3 OH295474 1.570 5.472 0.322 -0.1278 0.0616 -0.6036 11322TIP3 H195475 1.652 5.520 0.335 -0.4078 0.2097 0.8034 11322TIP3 H295476 1.594 5.380 0.335 -0.5733 0.2514 2.5239 11323TIP3 OH295477 4.779 8.013 1.154 0.2142 -0.0348 0.0155 11323TIP3 H195478 4.797 7.920 1.143 0.1553 0.0148 -0.5181 11323TIP3 H295479 4.701 8.016 1.209 0.4510 -0.2939 0.3679 11324TIP3 OH295480 3.901 7.926 9.732 0.2198 0.0069 -0.1374 11324TIP3 H195481 3.968 7.877 9.780 -0.3045 0.4043 1.0295 11324TIP3 H295482 3.890 7.877 9.650 1.9341 -0.0654 -0.3657 11325TIP3 OH295483 9.261 10.772 10.808 0.0788 0.1887 -0.3102 11325TIP3 H195484 9.203 10.747 10.736 -0.0451 -0.0902 -0.1132 11325TIP3 H295485 9.203 10.786 10.882 0.2631 -0.0989 -0.1100 11326TIP3 OH295486 5.770 1.454 8.591 0.2820 -0.0290 0.0361 11326TIP3 H195487 5.734 1.486 8.509 -1.1243 -0.1561 0.5786 11326TIP3 H295488 5.799 1.365 8.572 0.1764 0.0209 -0.3707 11327TIP3 OH295489 11.032 7.683 7.684 0.3086 0.4351 -0.3834 11327TIP3 H195490 11.107 7.735 7.715 1.1670 -0.8400 -0.2017 11327TIP3 H295491 11.073 7.606 7.644 -0.8874 -1.6364 2.0921 11328TIP3 OH295492 10.203 9.992 9.285 -0.3970 -0.3915 0.1649 11328TIP3 H195493 10.117 10.015 9.250 0.4338 1.6980 -0.6955 11328TIP3 H295494 10.237 9.927 9.225 -1.3683 -1.2896 0.5514 11329TIP3 OH295495 1.206 2.814 0.238 -0.1510 -0.0099 0.3355 11329TIP3 H195496 1.237 2.813 0.147 0.3336 -0.9292 0.4979 11329TIP3 H295497 1.281 2.847 0.288 0.3933 -1.6389 0.6534 11330TIP3 OH295498 4.750 6.865 1.948 0.0098 -0.0162 -0.1884 11330TIP3 H195499 4.803 6.939 1.918 -0.2382 -0.1530 -0.9796 11330TIP3 H295500 4.663 6.903 1.963 -0.3639 -0.3062 -1.4820 11331TIP3 OH295501 4.867 0.420 9.777 -0.2377 0.2874 -0.0091 11331TIP3 H195502 4.796 0.475 9.743 -0.0021 2.7557 3.1006 11331TIP3 H295503 4.908 0.384 9.698 -1.6515 3.0222 -2.1965 11332TIP3 OH295504 5.409 1.279 8.491 -0.3371 -0.1224 -0.6746 11332TIP3 H195505 5.494 1.240 8.510 -0.7197 -0.6493 0.0325 11332TIP3 H295506 5.422 1.328 8.410 0.9107 0.6969 -0.0088 11333TIP3 OH295507 4.272 10.502 2.284 0.0789 -0.0245 0.1161 11333TIP3 H195508 4.308 10.556 2.355 0.4645 1.7774 -1.3674 11333TIP3 H295509 4.346 10.448 2.256 0.1982 -0.0295 0.4335 11334TIP3 OH295510 12.080 11.952 8.553 -0.3776 -0.5786 -0.0059 11334TIP3 H195511 12.037 11.944 8.468 -0.0238 -2.0302 -0.0776 11334TIP3 H295512 12.008 11.966 8.615 -0.4993 3.2700 -0.7492 11335TIP3 OH295513 2.354 6.650 3.323 -0.6301 0.1438 -0.4433 11335TIP3 H195514 2.291 6.718 3.341 -1.2563 -1.1182 2.6594 11335TIP3 H295515 2.439 6.694 3.326 -1.1168 1.1182 -0.6149 11336TIP3 OH295516 10.674 1.629 8.853 -0.4903 0.5074 -0.0464 11336TIP3 H195517 10.654 1.680 8.931 1.0358 -0.0658 0.7513 11336TIP3 H295518 10.769 1.625 8.850 -0.3633 2.2403 -3.0841 11337TIP3 OH295519 5.948 3.115 0.154 0.3946 -0.7307 0.2765 11337TIP3 H195520 5.912 3.127 0.242 -2.5504 -0.9146 -0.8018 11337TIP3 H295521 6.019 3.052 0.166 1.9248 1.2751 2.8502 11338TIP3 OH295522 4.143 3.032 1.288 0.1755 0.3008 0.1989 11338TIP3 H195523 4.186 3.105 1.243 -1.5540 1.8087 0.8577 11338TIP3 H295524 4.210 2.963 1.291 1.3838 1.2824 -1.7902 11339TIP3 OH295525 3.122 5.369 10.564 0.0841 -0.0880 -0.1927 11339TIP3 H195526 3.116 5.422 10.485 -1.3203 -1.6482 -1.2114 11339TIP3 H295527 3.080 5.421 10.632 -0.3967 0.4891 -0.9279 11340TIP3 OH295528 2.168 4.726 2.978 -1.0577 0.0035 0.4162 11340TIP3 H195529 2.085 4.746 2.935 -0.4593 0.9493 -0.3548 11340TIP3 H295530 2.144 4.710 3.070 -2.0040 1.0948 0.3952 11341TIP3 OH295531 5.479 4.092 9.817 0.5434 0.0952 -0.5668 11341TIP3 H195532 5.555 4.103 9.760 -0.1363 -0.0756 -1.5265 11341TIP3 H295533 5.408 4.138 9.771 -0.6099 -2.0388 -1.0686 11342TIP3 OH295534 1.708 2.252 10.925 0.4254 -0.1807 0.1245 11342TIP3 H195535 1.713 2.331 10.979 0.7471 -0.5164 0.5921 11342TIP3 H295536 1.628 2.263 10.873 -0.2969 -0.2002 1.2114 11343TIP3 OH295537 4.238 10.316 9.649 -0.1763 0.0594 0.1367 11343TIP3 H195538 4.290 10.276 9.719 -1.3172 2.4493 2.5534 11343TIP3 H295539 4.248 10.257 9.575 1.7017 -2.2792 2.0684 11344TIP3 OH295540 9.330 3.076 10.896 -0.5064 0.2221 -0.6434 11344TIP3 H195541 9.378 3.095 10.815 0.8994 0.5906 0.2470 11344TIP3 H295542 9.241 3.055 10.866 0.5640 -2.2184 -2.5272 11345TIP3 OH295543 4.723 6.873 2.251 -0.0534 0.2230 0.4904 11345TIP3 H195544 4.649 6.821 2.282 -0.4280 0.5242 0.1288 11345TIP3 H295545 4.717 6.867 2.155 0.0467 0.7195 0.4493 11346TIP3 OH295546 10.337 1.410 9.857 -0.2969 -0.5996 0.0936 11346TIP3 H195547 10.422 1.381 9.890 0.2649 -0.6425 -1.3331 11346TIP3 H295548 10.357 1.483 9.799 -1.4731 1.0449 1.6345 11347TIP3 OH295549 0.136 8.574 10.886 -0.5311 0.1423 -0.0152 11347TIP3 H195550 0.155 8.661 10.924 -2.1988 -0.1709 1.6927 11347TIP3 H295551 0.201 8.516 10.926 -0.1524 0.3804 -0.2687 11348TIP3 OH295552 0.017 11.807 2.782 -0.1571 0.4840 0.7974 11348TIP3 H195553 0.026 11.757 2.701 1.5974 -1.9867 2.3835 11348TIP3 H295554 12.111 11.767 2.828 -0.0056 0.6800 1.2184 11349TIP3 OH295555 10.666 3.958 1.738 0.4328 0.1194 0.5573 11349TIP3 H195556 10.754 3.995 1.749 -0.2224 1.4087 1.8569 11349TIP3 H295557 10.611 4.034 1.721 -0.2895 -0.7914 -1.3787 11350TIP3 OH295558 5.300 11.657 1.549 0.1328 0.1020 0.2992 11350TIP3 H195559 5.331 11.747 1.554 -1.9892 0.8303 2.0521 11350TIP3 H295560 5.228 11.653 1.612 -0.8235 -2.4232 -0.8128 11351TIP3 OH295561 0.848 1.431 1.748 0.5904 -0.4070 -0.1120 11351TIP3 H195562 0.845 1.372 1.672 0.3019 -1.9516 1.0551 11351TIP3 H295563 0.786 1.501 1.727 -1.1222 -1.9423 -0.4236 11352TIP3 OH295564 8.030 5.196 1.303 0.6693 0.1521 0.6855 11352TIP3 H195565 8.016 5.105 1.277 1.0623 0.0772 0.7387 11352TIP3 H295566 7.953 5.242 1.268 1.0468 0.0061 -0.3874 11353TIP3 OH295567 6.432 2.118 1.885 0.4365 -0.2866 -0.0683 11353TIP3 H195568 6.358 2.059 1.870 -0.6884 1.3564 -1.2729 11353TIP3 H295569 6.465 2.094 1.972 -0.8577 -1.7300 0.0642 11354TIP3 OH295570 9.016 1.539 10.297 0.0795 -0.2075 0.1293 11354TIP3 H195571 8.946 1.475 10.282 0.7400 -0.9086 -0.0392 11354TIP3 H295572 9.053 1.514 10.382 0.8539 -0.5578 -0.2970 11355TIP3 OH295573 10.214 7.442 9.001 0.0987 0.3754 -0.5121 11355TIP3 H195574 10.199 7.532 9.030 1.0744 0.8826 -1.5284 11355TIP3 H295575 10.246 7.450 8.912 -0.4015 -1.0302 -0.8530 11356TIP3 OH295576 3.487 7.232 8.026 0.0583 -0.7235 0.3245 11356TIP3 H195577 3.569 7.241 8.075 -1.0856 -0.4055 2.2429 11356TIP3 H295578 3.420 7.267 8.083 -1.0889 2.1195 -2.4779 11357TIP3 OH295579 8.921 7.381 0.240 0.1709 -0.5449 -0.2373 11357TIP3 H195580 8.922 7.473 0.267 0.3641 0.1446 -2.3959 11357TIP3 H295581 8.828 7.360 0.229 0.1414 -0.5147 -0.0549 11358TIP3 OH295582 0.425 10.820 8.640 -0.3397 -0.3493 -0.2143 11358TIP3 H195583 0.445 10.901 8.687 -1.4342 0.9975 -1.9350 11358TIP3 H295584 0.341 10.792 8.676 -0.1117 -0.5621 0.1607 11359TIP3 OH295585 8.616 0.931 1.813 0.9407 0.2068 0.1761 11359TIP3 H195586 8.621 0.940 1.718 0.1554 1.0236 0.1992 11359TIP3 H295587 8.527 0.958 1.835 0.6550 -1.2909 1.0185 11360TIP3 OH295588 6.306 2.123 8.846 -0.2886 0.1827 -0.2300 11360TIP3 H195589 6.350 2.073 8.777 0.0451 0.8015 -0.4813 11360TIP3 H295590 6.257 2.190 8.799 -1.5343 -0.5066 0.0550 11361TIP3 OH295591 5.238 5.767 8.550 0.2014 0.6463 -0.1617 11361TIP3 H195592 5.287 5.726 8.479 -1.7354 -0.5346 -0.8916 11361TIP3 H295593 5.154 5.721 8.551 -1.8949 4.1088 -0.5308 11362TIP3 OH295594 6.895 10.097 7.924 -0.4033 -0.2268 -0.3317 11362TIP3 H195595 6.981 10.073 7.888 -0.1290 1.3885 -0.8554 11362TIP3 H295596 6.915 10.149 8.002 -0.8701 0.5327 -0.6993 11363TIP3 OH295597 11.136 7.495 7.515 -0.1882 0.1559 0.2203 11363TIP3 H195598 11.140 7.582 7.474 -1.9126 0.0539 -0.2391 11363TIP3 H295599 11.114 7.436 7.443 -0.9678 -0.3629 0.8732 11364TIP3 OH295600 5.784 0.885 1.454 0.7588 0.1644 -0.2244 11364TIP3 H195601 5.856 0.824 1.438 0.0019 -0.4352 -1.5045 11364TIP3 H295602 5.706 0.830 1.452 0.2864 0.6583 2.0249 11365TIP3 OH295603 10.955 7.598 9.188 -0.0143 -0.1660 0.0640 11365TIP3 H195604 11.010 7.601 9.266 -1.5687 2.5315 1.1959 11365TIP3 H295605 10.877 7.649 9.211 -1.1423 -0.3527 -2.8299 11366TIP3 OH295606 4.054 1.003 10.482 -0.5527 0.5731 0.1841 11366TIP3 H195607 4.035 1.067 10.413 1.3535 1.4604 0.4125 11366TIP3 H295608 4.050 1.053 10.563 0.5962 0.3390 0.4023 11367TIP3 OH295609 2.593 0.531 1.256 -0.5494 -0.3885 -0.2039 11367TIP3 H195610 2.620 0.483 1.334 0.9833 -0.2863 -0.6263 11367TIP3 H295611 2.619 0.622 1.274 -0.4429 -0.3147 -0.6971 11368TIP3 OH295612 7.325 0.025 9.201 0.5264 -0.3397 0.1391 11368TIP3 H195613 7.265 0.011 9.274 0.7103 0.1711 0.3975 11368TIP3 H295614 7.296 0.107 9.162 -0.9577 -1.7031 -1.7521 11369TIP3 OH295615 2.942 8.596 2.705 0.0201 -0.9762 0.6681 11369TIP3 H195616 2.930 8.533 2.776 -1.0626 -1.7078 -0.1301 11369TIP3 H295617 3.002 8.661 2.740 -0.6174 -1.2412 2.3050 11370TIP3 OH295618 6.562 8.467 9.427 0.1654 0.2974 0.4467 11370TIP3 H195619 6.482 8.514 9.449 -0.2544 0.3989 -1.2142 11370TIP3 H295620 6.564 8.394 9.489 0.7411 2.2939 2.9643 11371TIP3 OH295621 0.267 9.815 2.235 0.0177 0.7804 -0.4713 11371TIP3 H195622 0.182 9.801 2.278 1.2858 -1.1670 1.5986 11371TIP3 H295623 0.294 9.902 2.264 -1.4048 1.6108 -1.4930 11372TIP3 OH295624 10.736 11.383 9.403 0.0036 0.1807 0.7321 11372TIP3 H195625 10.726 11.294 9.437 0.0627 -0.7405 -1.5077 11372TIP3 H295626 10.813 11.417 9.448 3.3366 -2.8661 -2.0183 11373TIP3 OH295627 8.283 1.125 10.222 0.0343 -0.4645 0.6130 11373TIP3 H195628 8.192 1.145 10.244 -0.1893 1.5295 -1.7073 11373TIP3 H295629 8.279 1.037 10.185 -1.2141 0.0618 -0.6085 11374TIP3 OH295630 10.325 2.162 0.460 -0.0002 -0.4098 0.2554 11374TIP3 H195631 10.237 2.131 0.481 -0.4739 0.3100 -0.6198 11374TIP3 H295632 10.380 2.083 0.463 -0.5573 -0.7781 1.3254 11375TIP3 OH295633 0.792 7.039 1.119 -0.0378 0.1946 0.4083 11375TIP3 H195634 0.772 7.130 1.138 -0.0527 0.4723 -0.8719 11375TIP3 H295635 0.713 6.991 1.144 -0.4974 0.6865 -0.0991 11376TIP3 OH295636 1.942 8.363 7.919 0.5195 -0.0891 0.0245 11376TIP3 H195637 2.020 8.396 7.875 0.5350 0.2675 0.3183 11376TIP3 H295638 1.958 8.378 8.012 -0.9404 2.3121 -0.0374 11377TIP3 OH295639 8.110 0.022 1.011 -0.1651 -0.6332 0.5517 11377TIP3 H195640 8.043 0.063 0.956 0.9331 0.3718 -0.0703 11377TIP3 H295641 8.099 0.064 1.097 -0.4696 -0.6293 0.5114 11378TIP3 OH295642 11.289 0.432 3.246 -0.4704 -0.2015 0.3626 11378TIP3 H195643 11.277 0.405 3.337 -0.5176 -1.8426 -0.1004 11378TIP3 H295644 11.220 0.385 3.198 -1.1471 1.4974 -0.3880 11379TIP3 OH295645 7.840 9.482 1.042 0.0243 0.5805 -0.2443 11379TIP3 H195646 7.865 9.401 1.087 2.7065 1.3803 -0.1311 11379TIP3 H295647 7.758 9.508 1.084 -0.0796 -1.2287 0.7919 11380TIP3 OH295648 1.613 4.887 9.257 0.2249 0.4478 -0.2552 11380TIP3 H195649 1.676 4.819 9.231 -0.0462 -0.7777 1.9929 11380TIP3 H295650 1.527 4.846 9.244 -0.0322 1.1814 -0.9248 11381TIP3 OH295651 1.751 9.431 2.238 -0.7623 -0.1085 0.0322 11381TIP3 H195652 1.841 9.399 2.253 -0.9889 -0.2159 1.2838 11381TIP3 H295653 1.762 9.512 2.189 -0.0376 -0.6690 -0.7650 11382TIP3 OH295654 0.017 5.772 10.770 -0.1479 0.5386 -0.2828 11382TIP3 H195655 0.050 5.860 10.789 -1.0172 0.4926 1.7649 11382TIP3 H295656 12.090 5.780 10.780 -0.1471 -0.8939 1.3044 11383TIP3 OH295657 2.344 3.995 9.343 0.6765 -0.0543 0.3251 11383TIP3 H195658 2.400 4.024 9.272 -0.5154 -3.6166 -2.3643 11383TIP3 H295659 2.256 3.990 9.304 -0.6454 0.6169 2.9509 11384TIP3 OH295660 7.422 11.833 10.225 0.0348 -0.3198 -0.2635 11384TIP3 H195661 7.339 11.833 10.273 0.7046 0.9805 0.9598 11384TIP3 H295662 7.485 11.797 10.287 0.4549 -1.0274 -1.0879 11385TIP3 OH295663 8.275 5.916 9.944 -0.2937 -0.0552 0.8057 11385TIP3 H195664 8.213 5.865 9.996 -0.5258 -1.2248 -0.5753 11385TIP3 H295665 8.361 5.889 9.975 -0.4102 -1.4078 0.0073 11386TIP3 OH295666 10.499 2.769 8.477 0.2791 0.2916 0.5037 11386TIP3 H195667 10.508 2.788 8.571 0.5368 -1.3373 0.8368 11386TIP3 H295668 10.404 2.758 8.464 0.3641 -1.2532 0.9805 11387TIP3 OH295669 4.737 7.029 10.546 0.3867 -0.0505 0.2638 11387TIP3 H195670 4.789 6.951 10.564 0.4919 0.1008 0.6426 11387TIP3 H295671 4.705 7.056 10.632 0.6348 0.5139 0.1885 11388TIP3 OH295672 3.126 11.900 9.244 0.5289 0.0082 0.2983 11388TIP3 H195673 3.183 11.937 9.177 -0.4271 0.9226 -0.0346 11388TIP3 H295674 3.042 11.884 9.199 -0.0544 0.4078 1.2089 11389TIP3 OH295675 3.148 3.835 10.967 0.8273 0.3013 -0.3497 11389TIP3 H195676 3.099 3.889 10.905 -0.0431 -0.2050 -0.1197 11389TIP3 H295677 3.117 3.746 10.950 0.5172 0.1655 0.8805 11390TIP3 OH295678 6.485 9.661 8.837 -0.2918 0.0049 -0.2576 11390TIP3 H195679 6.488 9.594 8.769 1.3894 -0.9897 0.7294 11390TIP3 H295680 6.412 9.718 8.812 -0.0437 -0.6192 -2.5975 11391TIP3 OH295681 0.397 7.490 8.720 0.0270 -0.1682 -0.2452 11391TIP3 H195682 0.488 7.499 8.748 -0.2975 -1.4664 1.3462 11391TIP3 H295683 0.346 7.515 8.797 -0.9357 -1.5597 -0.4066 11392TIP3 OH295684 6.218 9.675 9.154 -0.0589 -0.0874 0.0781 11392TIP3 H195685 6.211 9.655 9.247 0.0349 -1.6273 -0.2214 11392TIP3 H295686 6.136 9.721 9.133 -0.5359 -0.6408 0.7011 11393TIP3 OH295687 0.355 1.947 7.546 0.3508 0.0380 -0.1188 11393TIP3 H195688 0.389 1.993 7.623 -0.3294 0.8237 -0.2727 11393TIP3 H295689 0.395 1.993 7.472 0.0814 0.0494 -0.2593 11394TIP3 OH295690 5.834 6.722 1.297 0.2837 -0.4527 -0.1709 11394TIP3 H195691 5.812 6.810 1.267 2.9843 0.2025 -0.4869 11394TIP3 H295692 5.786 6.712 1.380 -2.9316 -0.1823 -1.8447 11395TIP3 OH295693 10.339 6.182 1.269 0.1501 0.0493 -0.3410 11395TIP3 H195694 10.265 6.135 1.308 1.1514 -1.7235 -0.5129 11395TIP3 H295695 10.398 6.197 1.343 0.5177 -0.3036 -0.5648 11396TIP3 OH295696 0.777 7.775 1.225 -0.0773 -0.4950 -0.0228 11396TIP3 H195697 0.805 7.690 1.259 0.0827 -0.2135 0.5796 11396TIP3 H295698 0.699 7.796 1.276 0.6208 0.3015 0.7806 11397TIP3 OH295699 5.263 7.645 0.798 0.1755 0.0449 -0.4411 11397TIP3 H195700 5.336 7.673 0.854 1.9882 -2.2496 -1.5041 11397TIP3 H295701 5.245 7.556 0.826 -0.4523 -0.3154 -1.9473 11398TIP3 OH295702 4.956 1.160 9.328 -0.1801 -0.2847 -0.0275 11398TIP3 H195703 5.051 1.154 9.341 -0.1420 1.0582 0.4470 11398TIP3 H295704 4.920 1.091 9.383 0.5877 -2.1650 -1.7372 11399TIP3 OH295705 5.391 10.441 0.413 -0.1873 -0.1755 0.1060 11399TIP3 H195706 5.465 10.386 0.437 -1.4736 -2.9224 -1.7015 11399TIP3 H295707 5.316 10.382 0.416 -1.6809 1.4561 -2.0187 11400TIP3 OH295708 10.278 6.795 0.573 -0.0807 -0.1382 0.3273 11400TIP3 H195709 10.332 6.765 0.646 1.4474 1.2724 -0.1518 11400TIP3 H295710 10.200 6.832 0.614 -0.7055 -2.1149 1.0422 11401TIP3 OH295711 1.974 7.926 0.490 0.0715 -0.4428 -0.3766 11401TIP3 H195712 1.933 8.009 0.467 -1.1527 -0.6211 0.9707 11401TIP3 H295713 1.910 7.860 0.464 0.2045 -0.8336 0.2545 11402TIP3 OH295714 7.404 2.358 1.834 -0.2065 0.1311 -0.1880 11402TIP3 H195715 7.499 2.355 1.842 -0.1934 -0.0348 -0.4101 11402TIP3 H295716 7.374 2.275 1.869 -0.3048 0.3896 0.3514 11403TIP3 OH295717 0.464 10.852 9.088 0.1525 -0.3217 -0.5645 11403TIP3 H195718 0.405 10.899 9.029 -0.4826 -1.2208 -0.6809 11403TIP3 H295719 0.550 10.892 9.073 -0.4236 1.0373 -0.3589 11404TIP3 OH295720 2.431 6.136 9.109 0.1575 0.4927 0.2036 11404TIP3 H195721 2.460 6.177 9.190 1.3212 -1.0837 0.6307 11404TIP3 H295722 2.347 6.096 9.130 -0.2670 1.3567 0.1920 11405TIP3 OH295723 8.179 1.201 8.986 -0.5322 0.4064 -0.2400 11405TIP3 H195724 8.246 1.143 9.024 0.2873 1.3121 -0.2691 11405TIP3 H295725 8.107 1.142 8.963 1.4956 -1.1920 -3.1723 11406TIP3 OH295726 11.316 8.223 9.757 0.0152 0.2903 -0.1512 11406TIP3 H195727 11.257 8.276 9.702 1.4699 0.5098 -1.5989 11406TIP3 H295728 11.312 8.136 9.718 0.3061 0.2034 0.0164 11407TIP3 OH295729 1.550 3.198 7.626 0.2319 0.5020 -0.0891 11407TIP3 H195730 1.495 3.123 7.604 -0.8258 1.0378 0.6565 11407TIP3 H295731 1.629 3.186 7.573 0.6929 -1.8527 1.0319 11408TIP3 OH295732 0.759 7.517 9.415 0.1757 0.1576 0.1286 11408TIP3 H195733 0.670 7.480 9.413 1.8313 -4.4678 0.0840 11408TIP3 H295734 0.779 7.534 9.323 0.3342 -1.8469 -0.2538 11409TIP3 OH295735 0.573 11.374 10.352 -0.4393 0.7452 -0.2351 11409TIP3 H195736 0.613 11.304 10.300 -0.6178 -0.1181 0.7346 11409TIP3 H295737 0.636 11.389 10.423 0.5283 2.9735 -1.4782 11410TIP3 OH295738 2.905 9.776 9.878 -0.6004 -0.7705 0.6007 11410TIP3 H195739 2.951 9.710 9.931 -1.5620 -1.9263 0.0568 11410TIP3 H295740 2.829 9.799 9.931 -0.5715 -0.5198 0.5349 11411TIP3 OH295741 11.892 6.557 0.768 0.2757 -0.2211 -0.1365 11411TIP3 H195742 11.872 6.465 0.786 -0.4908 0.3836 2.4244 11411TIP3 H295743 11.818 6.588 0.716 0.3942 -0.9296 -0.7606 11412TIP3 OH295744 2.864 1.946 9.015 0.1545 0.0168 -0.3928 11412TIP3 H195745 2.837 2.027 8.972 1.3841 -0.0769 -1.3927 11412TIP3 H295746 2.923 1.975 9.085 -0.5482 0.0584 0.1989 11413TIP3 OH295747 7.844 6.796 3.551 -0.1930 0.0243 -0.6239 11413TIP3 H195748 7.852 6.833 3.463 -0.3258 -1.7543 -1.4180 11413TIP3 H295749 7.777 6.728 3.543 -2.1759 1.5664 1.4808 11414TIP3 OH295750 10.777 9.925 2.777 0.6448 -0.2411 -0.3827 11414TIP3 H195751 10.766 10.020 2.782 0.7147 -0.3135 2.5844 11414TIP3 H295752 10.692 9.889 2.801 0.8725 -0.9331 -0.5813 11415TIP3 OH295753 7.088 2.162 10.312 0.3966 0.3119 -0.1496 11415TIP3 H195754 7.180 2.144 10.296 0.1452 -0.7737 -0.4554 11415TIP3 H295755 7.056 2.085 10.358 -0.2360 0.9229 0.4640 11416TIP3 OH295756 7.283 7.804 2.808 0.1641 -0.0380 -0.5902 11416TIP3 H195757 7.291 7.856 2.887 -0.1625 -1.1587 0.2024 11416TIP3 H295758 7.228 7.857 2.750 -0.2242 0.4685 0.2219 11417TIP3 OH295759 9.241 4.844 3.011 0.2968 -0.1882 -0.1683 11417TIP3 H195760 9.211 4.812 2.926 4.4045 -1.0386 -1.5108 11417TIP3 H295761 9.246 4.766 3.066 1.9506 -0.4557 -0.6539 11418TIP3 OH295762 0.979 7.129 8.153 -0.2972 0.7979 -0.2418 11418TIP3 H195763 0.910 7.142 8.218 -1.1929 1.8919 -1.3795 11418TIP3 H295764 1.017 7.044 8.176 -0.0475 1.4795 2.1709 11419TIP3 OH295765 4.195 12.007 1.809 -0.0529 -0.1807 0.5042 11419TIP3 H195766 4.117 12.063 1.804 -0.1178 -0.2731 0.4902 11419TIP3 H295767 4.257 12.047 1.748 0.5450 0.8892 1.7637 11420TIP3 OH295768 11.913 2.545 7.178 0.1123 -0.3363 -0.1757 11420TIP3 H195769 11.920 2.603 7.103 -1.7954 -0.2373 -0.3143 11420TIP3 H295770 11.845 2.482 7.154 -0.1071 -0.6642 1.2272 11421TIP3 OH295771 10.435 7.261 1.423 0.5312 0.1386 0.1899 11421TIP3 H195772 10.431 7.287 1.515 0.7287 0.1476 0.1970 11421TIP3 H295773 10.406 7.338 1.374 0.8026 0.2643 0.2264 11422TIP3 OH295774 6.741 0.578 9.304 -0.4609 -0.7051 0.0927 11422TIP3 H195775 6.749 0.517 9.377 0.5155 -0.6950 0.0024 11422TIP3 H295776 6.726 0.663 9.345 -2.1125 -1.0155 0.2160 11423TIP3 OH295777 8.283 1.409 8.321 -0.1437 -0.2316 0.3352 11423TIP3 H195778 8.320 1.485 8.366 2.8695 -0.8194 -0.8958 11423TIP3 H295779 8.286 1.432 8.228 -0.1769 -1.4480 0.0089 11424TIP3 OH295780 5.732 1.900 0.141 0.1645 0.0875 0.1043 11424TIP3 H195781 5.669 1.829 0.128 -2.9263 2.2350 2.1452 11424TIP3 H295782 5.738 1.942 0.055 -0.4854 -0.6865 -0.3357 11425TIP3 OH295783 11.497 10.671 1.529 -0.3331 -0.0741 0.7090 11425TIP3 H195784 11.465 10.681 1.440 -0.8803 0.2561 0.9354 11425TIP3 H295785 11.566 10.737 1.537 -1.0752 0.6995 0.8849 11426TIP3 OH295786 5.245 1.789 3.238 -0.3982 0.0800 -0.5525 11426TIP3 H195787 5.321 1.739 3.266 0.4542 1.2071 -0.7879 11426TIP3 H295788 5.184 1.724 3.203 0.5770 -0.8109 -0.6099 11427TIP3 OH295789 1.484 5.723 8.609 0.2372 -0.1970 0.3547 11427TIP3 H195790 1.422 5.650 8.606 0.7322 -0.7468 2.1737 11427TIP3 H295791 1.430 5.800 8.626 -0.2483 -0.1723 -1.1886 11428TIP3 OH295792 8.015 2.522 2.847 -0.0561 -0.4711 0.6376 11428TIP3 H195793 8.003 2.604 2.798 -2.3863 -1.2696 -0.2905 11428TIP3 H295794 8.100 2.531 2.889 0.5175 1.7010 -0.8241 11429TIP3 OH295795 0.447 7.215 8.917 -0.3548 -0.0920 0.2789 11429TIP3 H195796 0.361 7.213 8.874 -0.3191 -0.3931 0.2179 11429TIP3 H295797 0.500 7.273 8.863 -1.2653 2.2807 1.7387 11430TIP3 OH295798 5.539 10.160 8.314 0.2777 0.0108 0.0094 11430TIP3 H195799 5.506 10.190 8.399 -0.2052 -3.3652 1.1634 11430TIP3 H295800 5.634 10.159 8.323 0.2495 0.1492 0.3102 11431TIP3 OH295801 2.457 4.256 8.953 -0.5769 -0.4278 0.1840 11431TIP3 H195802 2.422 4.317 9.018 -0.4919 -0.2753 0.0891 11431TIP3 H295803 2.502 4.312 8.890 0.8337 -0.6868 0.9144 11432TIP3 OH295804 7.044 4.565 3.638 -0.0907 -0.3921 0.2933 11432TIP3 H195805 7.054 4.550 3.544 -0.0374 1.6001 -0.0636 11432TIP3 H295806 7.129 4.540 3.675 0.7206 1.0244 -0.5313 11433TIP3 OH295807 2.421 8.680 2.132 -0.5557 -0.0525 -0.8823 11433TIP3 H195808 2.387 8.760 2.092 -0.6613 -0.4946 -1.6855 11433TIP3 H295809 2.482 8.644 2.067 0.8688 0.3080 0.1959 11434TIP3 OH295810 4.264 1.990 9.959 -0.1693 0.3589 0.3294 11434TIP3 H195811 4.286 2.076 9.922 1.9560 -0.3345 -0.1431 11434TIP3 H295812 4.283 1.999 10.052 2.0558 -0.1349 -0.0226 11435TIP3 OH295813 7.738 7.374 2.631 -0.3372 -0.0747 -0.1631 11435TIP3 H195814 7.718 7.460 2.667 1.6242 0.2300 0.3464 11435TIP3 H295815 7.797 7.391 2.558 1.4549 -0.9858 0.9730 11436TIP3 OH295816 11.613 11.636 3.864 -0.7023 0.2711 -0.1719 11436TIP3 H195817 11.646 11.547 3.882 1.4181 1.1295 0.5156 11436TIP3 H295818 11.561 11.626 3.784 0.0362 -1.4772 -0.4971 11437TIP3 OH295819 3.572 0.321 0.688 0.1560 0.6526 0.0406 11437TIP3 H195820 3.662 0.353 0.700 0.4526 -0.1996 0.1574 11437TIP3 H295821 3.582 0.228 0.670 -0.5721 0.9265 -2.0573 11438TIP3 OH295822 11.812 7.643 6.912 0.3040 -0.0802 0.2543 11438TIP3 H195823 11.897 7.688 6.915 -0.0264 0.6199 -0.5292 11438TIP3 H295824 11.801 7.617 6.821 -1.4582 2.1392 -0.2616 11439TIP3 OH295825 8.450 2.748 1.734 -0.3723 -0.2579 -0.8906 11439TIP3 H195826 8.545 2.751 1.741 -0.3796 0.1091 -0.9007 11439TIP3 H295827 8.422 2.839 1.750 -0.6893 -0.2780 -1.2993 11440TIP3 OH295828 2.590 5.083 8.844 0.0205 0.1465 -0.4181 11440TIP3 H195829 2.634 5.078 8.759 -1.2786 -1.1499 -1.0584 11440TIP3 H295830 2.653 5.044 8.905 0.4840 -0.0339 -1.0005 11441TIP3 OH295831 1.031 1.816 10.821 -0.1690 -0.3149 0.4449 11441TIP3 H195832 0.987 1.731 10.811 0.7406 -0.5422 -2.6168 11441TIP3 H295833 1.118 1.793 10.854 -0.1227 -0.5422 0.1755 11442TIP3 OH295834 7.487 3.992 10.701 0.6976 -0.2047 -0.7196 11442TIP3 H195835 7.508 4.026 10.614 0.1042 1.3135 -0.3002 11442TIP3 H295836 7.408 3.940 10.689 1.2651 -0.9434 -1.2757 11443TIP3 OH295837 4.409 8.050 3.217 0.5974 -0.4080 -0.1352 11443TIP3 H195838 4.336 8.051 3.156 0.1945 2.3198 0.2791 11443TIP3 H295839 4.407 7.962 3.255 -1.7575 -0.7719 -0.9431 11444TIP3 OH295840 12.136 7.312 1.358 0.3450 0.1094 -0.6519 11444TIP3 H195841 12.042 7.305 1.344 0.4975 1.4870 -2.7229 11444TIP3 H295842 12.145 7.376 1.429 -0.2662 -0.6244 0.1122 11445TIP3 OH295843 1.032 11.592 0.930 0.1428 0.4263 0.2706 11445TIP3 H195844 0.964 11.658 0.916 1.1754 1.7207 1.0674 11445TIP3 H295845 1.081 11.591 0.848 0.3145 0.8906 0.3642 11446TIP3 OH295846 2.253 7.621 10.794 -0.1779 0.5524 -0.1118 11446TIP3 H195847 2.288 7.706 10.765 1.0515 -0.4511 -1.7496 11446TIP3 H295848 2.161 7.624 10.770 0.0251 1.1309 -0.8687 11447TIP3 OH295849 1.899 9.407 8.250 -0.1318 0.6995 -0.4972 11447TIP3 H195850 1.949 9.437 8.175 -0.4021 1.6679 -0.2981 11447TIP3 H295851 1.965 9.387 8.317 0.1846 -1.1167 -1.2815 11448TIP3 OH295852 4.068 7.976 0.259 -0.0821 0.5086 0.6439 11448TIP3 H195853 4.046 7.883 0.263 2.2780 -0.1046 0.5018 11448TIP3 H295854 4.143 7.986 0.317 0.8267 1.9728 -0.7149 11449TIP3 OH295855 4.406 3.475 8.951 0.4932 -0.3646 0.4639 11449TIP3 H195856 4.487 3.521 8.970 1.1442 -1.1793 -0.2422 11449TIP3 H295857 4.412 3.394 9.002 -0.0762 -0.2353 0.7465 11450TIP3 OH295858 4.692 6.312 1.808 -0.3186 -0.0751 0.6934 11450TIP3 H195859 4.678 6.399 1.771 -1.0670 0.4520 2.1635 11450TIP3 H295860 4.734 6.263 1.737 -2.0273 0.7682 -1.0052 11451TIP3 OH295861 4.546 5.994 1.003 -0.0115 0.1181 -0.1436 11451TIP3 H195862 4.580 5.967 1.088 0.7633 1.4121 -0.0210 11451TIP3 H295863 4.504 6.079 1.019 -0.3066 0.1406 -0.9549 11452TIP3 OH295864 6.300 10.769 7.399 -1.0563 0.3557 0.0223 11452TIP3 H195865 6.213 10.739 7.372 -0.4759 -0.8020 -0.6336 11452TIP3 H295866 6.359 10.733 7.332 0.0179 0.4485 0.9049 11453TIP3 OH295867 0.864 4.525 0.325 0.1762 -0.2465 -0.1999 11453TIP3 H195868 0.926 4.496 0.392 0.2487 0.1956 -0.0741 11453TIP3 H295869 0.803 4.582 0.371 -0.7839 -1.2687 -0.1658 11454TIP3 OH295870 4.879 10.782 9.901 0.9731 -0.6279 0.6501 11454TIP3 H195871 4.953 10.800 9.842 1.4400 -0.7195 1.2022 11454TIP3 H295872 4.910 10.809 9.987 -0.2275 0.8918 0.6472 11455TIP3 OH295873 9.250 11.666 10.290 -0.3768 -0.0054 0.0590 11455TIP3 H195874 9.191 11.672 10.215 -2.3521 2.1905 1.6298 11455TIP3 H295875 9.259 11.756 10.320 2.0498 -0.5687 1.2468 11456TIP3 OH295876 6.317 9.398 3.265 0.3574 0.1901 0.2920 11456TIP3 H195877 6.369 9.461 3.216 -0.3090 -1.5577 -2.9526 11456TIP3 H295878 6.226 9.421 3.246 -0.1702 1.5834 3.7323 11457TIP3 OH295879 11.061 6.087 1.566 0.5278 0.4663 0.3038 11457TIP3 H195880 10.974 6.085 1.526 0.8086 -2.3902 -0.4194 11457TIP3 H295881 11.045 6.068 1.659 0.3579 -0.5357 0.0863 11458TIP3 OH295882 6.289 10.163 0.578 0.2600 0.1727 -0.0956 11458TIP3 H195883 6.328 10.187 0.663 -1.8076 2.9509 0.1944 11458TIP3 H295884 6.264 10.071 0.588 -1.7432 0.9233 3.1260 11459TIP3 OH295885 0.586 7.276 10.425 0.2350 -0.0545 -0.9913 11459TIP3 H195886 0.586 7.181 10.428 2.0470 -0.0688 0.5186 11459TIP3 H295887 0.667 7.299 10.379 0.8822 0.7043 0.4418 11460TIP3 OH295888 8.370 2.920 0.272 0.3595 -0.2091 0.8047 11460TIP3 H195889 8.306 2.983 0.306 -1.2638 -0.4483 -1.5188 11460TIP3 H295890 8.344 2.907 0.181 3.6729 -0.4959 -0.2146 11461TIP3 OH295891 6.789 0.248 1.301 0.0501 0.6477 0.3423 11461TIP3 H195892 6.868 0.207 1.266 0.5436 0.7751 1.2883 11461TIP3 H295893 6.819 0.330 1.339 -0.2481 -0.0298 2.1425 11462TIP3 OH295894 3.756 0.775 9.020 -0.1324 -0.8134 0.5623 11462TIP3 H195895 3.724 0.861 8.992 0.4816 -1.0610 -1.0153 11462TIP3 H295896 3.681 0.735 9.064 -1.4333 -0.6261 -1.3563 11463TIP3 OH295897 6.870 6.067 2.553 -0.2384 -0.1186 0.1907 11463TIP3 H195898 6.887 6.056 2.646 -0.6846 1.9884 0.5835 11463TIP3 H295899 6.891 6.159 2.536 -1.5461 -0.0802 -1.4658 11464TIP3 OH295900 10.353 10.743 7.215 -0.5871 -0.4358 -0.0495 11464TIP3 H195901 10.424 10.782 7.164 -0.1124 -1.7841 -0.4801 11464TIP3 H295902 10.324 10.812 7.274 1.3860 0.0324 0.4461 11465TIP3 OH295903 5.906 6.285 10.954 0.1906 -0.2233 -0.5077 11465TIP3 H195904 5.901 6.376 10.925 1.3370 -0.2682 -0.8850 11465TIP3 H295905 5.945 6.239 10.880 -1.2808 -1.2194 -0.7062 11466TIP3 OH295906 0.508 9.457 9.192 0.3619 0.4918 0.4837 11466TIP3 H195907 0.448 9.477 9.120 0.6030 -0.4647 -0.0015 11466TIP3 H295908 0.576 9.524 9.185 -0.2649 1.1461 0.5920 11467TIP3 OH295909 1.331 2.185 2.057 -0.5112 0.5109 -0.0218 11467TIP3 H195910 1.240 2.159 2.042 -0.4592 0.6606 -0.5964 11467TIP3 H295911 1.325 2.259 2.118 -0.7844 0.6480 -0.2155 11468TIP3 OH295912 8.647 11.170 3.993 0.1852 -0.0288 -0.4134 11468TIP3 H195913 8.716 11.207 4.048 -0.0766 -0.1098 -0.0295 11468TIP3 H295914 8.685 11.089 3.958 0.1141 -0.3358 0.1968 11469TIP3 OH295915 0.601 8.593 1.532 -0.3945 -0.4055 0.2069 11469TIP3 H195916 0.593 8.652 1.457 -1.3014 0.9054 1.2867 11469TIP3 H295917 0.681 8.542 1.514 -0.4376 0.0690 -1.4837 11470TIP3 OH295918 1.035 5.508 10.551 0.1260 0.5844 0.4958 11470TIP3 H195919 0.944 5.511 10.522 -0.1537 1.2933 1.3989 11470TIP3 H295920 1.030 5.500 10.646 1.0179 -0.4425 0.4789 11471TIP3 OH295921 5.940 6.151 2.534 0.1728 0.0981 -0.3988 11471TIP3 H195922 6.034 6.151 2.515 0.4021 -0.6722 0.6271 11471TIP3 H295923 5.926 6.232 2.584 0.0896 0.7104 -1.3881 11472TIP3 OH295924 2.110 9.379 10.487 -0.0491 -0.2815 -0.0948 11472TIP3 H195925 2.031 9.384 10.541 -0.2215 -3.2049 0.0942 11472TIP3 H295926 2.158 9.303 10.522 2.2812 0.7007 -0.9548 11473TIP3 OH295927 2.791 6.893 8.889 -0.6460 -0.0692 -0.4750 11473TIP3 H195928 2.844 6.910 8.811 0.0986 0.4562 0.1368 11473TIP3 H295929 2.818 6.806 8.918 -2.6400 -1.3500 -2.1434 11474TIP3 OH295930 4.661 1.596 1.081 0.4364 -0.2430 0.1949 11474TIP3 H195931 4.719 1.593 1.005 1.1460 -0.4943 0.7326 11474TIP3 H295932 4.659 1.506 1.112 -0.1268 -0.2041 0.2705 11475TIP3 OH295933 9.321 8.148 7.854 0.1034 0.1093 -0.1860 11475TIP3 H195934 9.225 8.146 7.856 0.0895 0.9098 0.9457 11475TIP3 H295935 9.343 8.242 7.857 0.9146 -0.0735 -0.2105 11476TIP3 OH295936 9.615 9.323 0.040 -0.0936 -0.2657 0.5429 11476TIP3 H195937 9.584 9.281 0.120 -0.6985 0.8181 0.8991 11476TIP3 H295938 9.567 9.406 0.036 -0.0418 -0.2736 -0.9177 11477TIP3 OH295939 7.729 1.277 8.817 -0.0104 -0.8265 0.4059 11477TIP3 H195940 7.667 1.332 8.770 -1.5328 -0.3871 2.7608 11477TIP3 H295941 7.714 1.189 8.783 -1.4403 -0.6081 0.4488 11478TIP3 OH295942 5.877 9.306 1.074 0.2288 -0.0262 -0.6351 11478TIP3 H195943 5.951 9.294 1.014 0.9284 0.7742 0.0446 11478TIP3 H295944 5.854 9.399 1.065 0.0933 0.0109 0.0494 11479TIP3 OH295945 10.217 9.365 8.265 0.0925 0.0141 -0.7472 11479TIP3 H195946 10.187 9.373 8.175 -0.0225 0.2236 -0.6916 11479TIP3 H295947 10.306 9.330 8.259 0.6922 1.5239 -1.0103 11480TIP3 OH295948 8.260 4.690 9.513 -0.2805 0.3330 -0.3116 11480TIP3 H195949 8.281 4.673 9.605 1.5769 1.0044 -0.5593 11480TIP3 H295950 8.233 4.782 9.511 1.2423 0.8082 -0.6188 11481TIP3 OH295951 9.879 6.700 7.273 0.2914 0.1908 -0.1071 11481TIP3 H195952 9.851 6.615 7.308 -2.7951 1.1887 0.1857 11481TIP3 H295953 9.930 6.678 7.195 1.9964 -1.9340 1.4709 11482TIP3 OH295954 7.055 9.365 3.408 0.0036 -0.5371 0.0851 11482TIP3 H195955 7.016 9.287 3.369 -0.6976 0.3620 -1.1048 11482TIP3 H295956 7.149 9.352 3.400 -0.1182 -0.9460 -0.7959 11483TIP3 OH295957 4.804 8.700 9.027 -0.3439 0.6547 -0.3862 11483TIP3 H195958 4.810 8.720 9.121 -2.8872 -0.4088 0.1072 11483TIP3 H295959 4.886 8.655 9.007 0.7634 1.9489 1.0265 11484TIP3 OH295960 0.053 7.533 1.142 0.1493 0.1253 0.1349 11484TIP3 H195961 0.066 7.439 1.155 0.2016 -0.7664 -4.6146 11484TIP3 H295962 0.120 7.558 1.078 0.8276 3.7726 1.9753 11485TIP3 OH295963 11.457 7.174 0.599 0.7151 -0.3456 0.0457 11485TIP3 H195964 11.380 7.128 0.566 -0.2091 0.3822 1.0982 11485TIP3 H295965 11.474 7.243 0.535 0.2376 -0.2695 -0.0041 11486TIP3 OH295966 10.165 0.262 6.970 0.4813 0.6298 -0.1764 11486TIP3 H195967 10.199 0.263 7.059 0.3386 1.1529 -0.1274 11486TIP3 H295968 10.216 0.327 6.923 0.5160 0.4003 -0.4638 11487TIP3 OH295969 7.565 12.074 10.391 0.1296 -0.3078 -0.2145 11487TIP3 H195970 7.559 12.136 10.463 -1.5702 0.1535 -0.6965 11487TIP3 H295971 7.485 12.088 10.341 0.2497 -2.0992 -0.9940 11488TIP3 OH295972 4.542 9.439 9.235 0.0902 -0.3339 -0.3069 11488TIP3 H195973 4.610 9.391 9.187 -0.9183 -2.3041 0.0875 11488TIP3 H295974 4.468 9.377 9.238 -1.3960 1.3776 0.0592 11489TIP3 OH295975 9.452 7.301 10.679 0.2016 0.0792 0.2027 11489TIP3 H195976 9.470 7.387 10.641 -0.1117 0.7907 1.5954 11489TIP3 H295977 9.377 7.316 10.738 0.9148 -0.8576 1.3947 11490TIP3 OH295978 7.123 3.531 9.040 -0.0050 0.3007 -0.0843 11490TIP3 H195979 7.115 3.480 8.959 0.6733 0.3858 -0.2141 11490TIP3 H295980 7.052 3.500 9.095 1.4654 -2.1559 0.5753 11491TIP3 OH295981 1.910 5.325 2.577 -0.6060 0.7044 0.5164 11491TIP3 H195982 1.833 5.269 2.589 -1.0906 1.4789 1.1559 11491TIP3 H295983 1.931 5.316 2.484 0.3936 -1.8522 0.9033 11492TIP3 OH295984 2.165 9.528 1.266 0.1425 0.1799 0.5599 11492TIP3 H195985 2.092 9.535 1.328 2.1689 0.7425 3.0715 11492TIP3 H295986 2.189 9.436 1.268 1.3771 0.4997 2.1513 11493TIP3 OH295987 3.430 3.032 1.700 0.1357 0.4015 0.3299 11493TIP3 H195988 3.447 2.957 1.643 1.2410 0.7168 0.2175 11493TIP3 H295989 3.507 3.037 1.757 -0.8005 0.2922 1.6483 11494TIP3 OH295990 2.119 6.929 3.242 0.2291 0.3364 -0.2265 11494TIP3 H195991 2.072 6.911 3.323 0.1931 0.5059 -0.2083 11494TIP3 H295992 2.185 6.994 3.266 1.5255 -1.0636 0.0796 11495TIP3 OH295993 3.194 1.600 1.186 0.6314 0.2408 0.4298 11495TIP3 H195994 3.197 1.680 1.238 -0.0067 0.5465 0.0041 11495TIP3 H295995 3.163 1.627 1.100 -0.9664 -0.6449 0.6808 11496TIP3 OH295996 3.282 3.552 9.864 0.3765 -0.5615 0.2241 11496TIP3 H195997 3.221 3.623 9.885 1.1570 -0.0165 0.6833 11496TIP3 H295998 3.235 3.499 9.800 0.3014 1.1470 -1.2151 11497TIP3 OH295999 1.195 3.438 10.833 -0.2781 -0.1377 0.0734 11497TIP3 H196000 1.243 3.506 10.786 -1.0821 0.0306 -0.5305 11497TIP3 H296001 1.127 3.410 10.771 -0.1629 -1.2633 0.4284 11498TIP3 OH296002 4.312 11.563 10.354 -0.4388 -0.4924 -0.2367 11498TIP3 H196003 4.247 11.603 10.297 1.2678 0.3190 -1.7079 11498TIP3 H296004 4.327 11.628 10.423 -0.4132 -0.2201 -0.4970 11499TIP3 OH296005 10.223 10.779 2.085 -0.5778 -0.1609 -0.4676 11499TIP3 H196006 10.187 10.861 2.118 1.0803 -0.0673 1.2472 11499TIP3 H296007 10.311 10.801 2.056 -1.0237 -0.8293 -2.5215 11500TIP3 OH296008 7.994 6.360 0.939 0.3482 0.9232 0.0083 11500TIP3 H196009 7.918 6.413 0.963 -1.1034 -1.4797 1.2096 11500TIP3 H296010 7.983 6.279 0.990 1.5026 -1.2309 -2.8882 11501TIP3 OH296011 6.724 4.606 0.690 0.4040 0.0632 0.4367 11501TIP3 H196012 6.800 4.589 0.746 2.1130 -0.2893 -1.8593 11501TIP3 H296013 6.671 4.527 0.698 -0.2949 0.6742 2.7794 11502TIP3 OH296014 2.660 11.793 8.127 -0.4900 0.0811 -0.1443 11502TIP3 H196015 2.662 11.778 8.222 -0.6341 -0.6835 -0.2598 11502TIP3 H296016 2.751 11.783 8.099 -0.5894 -0.6139 -0.2244 11503TIP3 OH296017 9.827 2.207 10.212 0.0290 -0.2927 -0.0849 11503TIP3 H196018 9.795 2.222 10.302 2.4127 -1.2068 0.9898 11503TIP3 H296019 9.747 2.201 10.159 -1.4619 0.0731 1.9959 11504TIP3 OH296020 1.510 6.085 8.444 -0.3287 0.1506 -0.1217 11504TIP3 H196021 1.456 6.071 8.523 -1.2164 0.9155 -0.5700 11504TIP3 H296022 1.455 6.053 8.372 0.8028 -1.3043 -0.3803 11505TIP3 OH296023 11.190 7.955 9.700 0.2430 0.5285 0.5570 11505TIP3 H196024 11.187 7.861 9.716 0.7274 -0.1155 -2.4898 11505TIP3 H296025 11.110 7.989 9.740 -1.1481 -1.5593 -0.2970 11506TIP3 OH296026 12.151 11.437 7.882 -0.8049 0.1511 0.3646 11506TIP3 H196027 12.119 11.515 7.837 1.5013 0.7855 -0.2754 11506TIP3 H296028 0.016 11.470 7.966 -1.0134 -0.3502 0.6481 11507TIP3 OH296029 5.729 3.441 0.132 -0.4120 0.0213 0.1073 11507TIP3 H196030 5.686 3.416 0.213 -2.7854 0.4512 -0.9276 11507TIP3 H296031 5.747 3.534 0.142 0.7282 -0.2582 0.7230 11508TIP3 OH296032 5.630 10.402 7.318 0.8732 -0.0111 0.2865 11508TIP3 H196033 5.710 10.422 7.269 0.1251 1.9288 -0.2367 11508TIP3 H296034 5.602 10.486 7.355 -1.3038 -0.4769 -0.1346 11509TIP3 OH296035 4.063 4.540 3.802 0.6010 0.6709 0.0602 11509TIP3 H196036 4.055 4.459 3.853 0.1489 1.5287 1.4068 11509TIP3 H296037 4.151 4.537 3.766 0.4574 -0.6038 -0.2576 11510TIP3 OH296038 5.103 2.484 2.804 -0.1021 -0.0324 -0.1778 11510TIP3 H196039 5.061 2.399 2.816 -0.4201 -0.3558 -2.8267 11510TIP3 H296040 5.175 2.467 2.743 1.2116 1.2710 0.9135 11511TIP3 OH296041 11.710 11.164 4.097 -0.4308 0.0636 -0.4186 11511TIP3 H196042 11.713 11.179 4.192 -1.2750 0.2905 -0.4164 11511TIP3 H296043 11.754 11.079 4.085 -1.2511 -0.4867 0.3083 11512TIP3 OH296044 4.488 11.928 10.303 -0.0258 0.4745 -0.0842 11512TIP3 H196045 4.522 11.853 10.256 -1.0644 0.2000 -0.4269 11512TIP3 H296046 4.408 11.953 10.256 -0.4032 0.9787 0.7788 11513TIP3 OH296047 10.792 5.802 10.197 0.5349 0.1198 0.7071 11513TIP3 H196048 10.726 5.867 10.172 -1.0812 -1.9399 -0.6715 11513TIP3 H296049 10.766 5.774 10.285 0.8951 0.8755 1.0636 11514TIP3 OH296050 7.762 3.155 1.163 -0.4412 0.3556 0.6335 11514TIP3 H196051 7.805 3.161 1.248 0.4805 -1.5472 0.3661 11514TIP3 H296052 7.832 3.172 1.100 0.0007 -2.5389 0.1976 11515TIP3 OH296053 4.678 3.684 9.261 0.5987 0.8755 0.7546 11515TIP3 H196054 4.747 3.657 9.321 -0.3714 0.3672 1.6783 11515TIP3 H296055 4.617 3.611 9.260 2.5099 -1.0956 -4.0916 11516TIP3 OH296056 7.920 3.345 2.834 0.6161 -0.1860 -0.1241 11516TIP3 H196057 7.923 3.253 2.810 -1.3189 -0.8639 1.9464 11516TIP3 H296058 7.995 3.358 2.891 0.1363 -0.8284 0.6553 11517TIP3 OH296059 2.993 11.574 1.340 -0.7702 -0.3940 -0.2828 11517TIP3 H196060 2.941 11.652 1.318 0.5066 1.1316 1.7122 11517TIP3 H296061 3.075 11.586 1.293 -0.6242 -0.5906 -0.0792 11518TIP3 OH296062 5.227 0.595 1.536 -0.0934 -0.1405 -0.4640 11518TIP3 H196063 5.267 0.510 1.515 -0.4763 -0.1334 -1.2837 11518TIP3 H296064 5.301 0.650 1.562 0.1318 -0.7842 0.2855 11519TIP3 OH296065 1.764 5.244 0.594 -0.0610 -0.3541 -0.3709 11519TIP3 H196066 1.731 5.291 0.671 0.8778 0.9587 -0.7431 11519TIP3 H296067 1.727 5.156 0.603 -1.6782 0.3512 0.4776 11520TIP3 OH296068 0.789 11.776 10.956 -0.0995 -0.2086 0.9343 11520TIP3 H196069 0.704 11.788 10.999 -0.5585 0.4684 -0.1096 11520TIP3 H296070 0.843 11.849 10.987 -1.0536 1.4373 -1.0425 11521TIP3 OH296071 10.306 4.984 10.244 -0.2429 0.2291 -0.1752 11521TIP3 H196072 10.395 4.973 10.277 -0.6863 2.6057 2.1213 11521TIP3 H296073 10.315 5.040 10.168 0.1686 2.0451 1.1428 11522TIP3 OH296074 0.541 3.052 1.572 0.1114 -0.7659 0.3003 11522TIP3 H196075 0.547 2.989 1.644 1.0093 -0.1399 0.7866 11522TIP3 H296076 0.517 3.135 1.614 1.5030 -0.1957 0.0124 11523TIP3 OH296077 1.712 0.217 3.244 -0.1224 0.4341 -0.1391 11523TIP3 H196078 1.795 0.173 3.263 0.0411 -0.3116 -2.3186 11523TIP3 H296079 1.721 0.303 3.284 2.2857 0.8763 -1.4912 11524TIP3 OH296080 10.781 3.968 10.339 0.0897 -0.0602 0.2077 11524TIP3 H196081 10.736 4.053 10.338 -0.7261 -0.4893 -0.6678 11524TIP3 H296082 10.710 3.904 10.341 0.6851 -0.7485 2.5056 11525TIP3 OH296083 8.878 4.034 0.214 -0.0268 -0.0681 0.4898 11525TIP3 H196084 8.825 4.003 0.141 -0.5712 -0.2294 0.9482 11525TIP3 H296085 8.885 3.958 0.272 1.8169 -0.4626 -0.1861 11526TIP3 OH296086 11.641 9.235 0.445 -0.9726 0.1126 -0.4918 11526TIP3 H196087 11.687 9.200 0.521 0.6982 0.6536 -1.2022 11526TIP3 H296088 11.623 9.326 0.468 0.6561 0.6415 -1.1814 11527TIP3 OH296089 6.709 8.304 8.841 0.2169 0.1377 0.5582 11527TIP3 H196090 6.635 8.298 8.781 0.2968 2.6494 0.1027 11527TIP3 H296091 6.685 8.374 8.902 1.5353 -0.1122 1.4157 11528TIP3 OH296092 12.096 10.621 0.025 -0.6462 0.0946 0.5342 11528TIP3 H196093 12.153 10.582 0.091 -1.0775 -0.4439 0.5930 11528TIP3 H296094 12.056 10.696 0.069 0.2787 0.7009 0.3836 11529TIP3 OH296095 2.432 5.830 9.224 -0.2338 -0.8065 -0.3497 11529TIP3 H196096 2.432 5.809 9.130 -2.4247 -2.2637 -0.1130 11529TIP3 H296097 2.355 5.887 9.235 -0.8372 -1.7958 0.7405 11530TIP3 OH296098 4.843 6.291 1.335 -0.2449 0.4054 -0.5403 11530TIP3 H196099 4.818 6.382 1.320 -1.1608 0.2129 -0.2575 11530TIP3 H296100 4.761 6.243 1.328 0.0793 -0.2833 0.2902 11531TIP3 OH296101 6.493 0.516 10.135 -0.6101 -0.3222 -0.1196 11531TIP3 H196102 6.519 0.534 10.044 -0.0523 0.5979 0.2065 11531TIP3 H296103 6.533 0.431 10.154 0.5497 0.1653 -0.2656 11532TIP3 OH296104 6.615 10.397 3.115 -0.4371 0.4988 0.4474 11532TIP3 H196105 6.566 10.414 3.195 -0.5513 0.9650 0.2833 11532TIP3 H296106 6.613 10.302 3.105 1.9305 0.1275 2.4802 11533TIP3 OH296107 5.665 3.698 0.102 0.5380 0.1412 0.5403 11533TIP3 H196108 5.660 3.718 0.008 2.2613 -1.6907 -0.0097 11533TIP3 H296109 5.574 3.677 0.127 0.1710 -0.1239 -0.9203 11534TIP3 OH296110 10.799 4.779 9.686 -0.1747 0.3448 0.1685 11534TIP3 H196111 10.863 4.721 9.727 -0.9997 0.0750 1.1352 11534TIP3 H296112 10.732 4.791 9.754 0.0728 2.6115 0.0748 11535TIP3 OH296113 11.357 2.080 8.135 -0.2835 -0.6000 -0.4128 11535TIP3 H196114 11.285 2.102 8.075 -0.5460 1.4263 0.5618 11535TIP3 H296115 11.320 2.013 8.193 -0.8886 -0.6831 -0.8772 11536TIP3 OH296116 2.987 12.137 1.791 0.3334 -0.0777 0.5159 11536TIP3 H196117 3.056 12.075 1.815 2.0384 1.5148 -0.0695 11536TIP3 H296118 2.909 12.082 1.781 1.1815 -1.7922 2.3729 11537TIP3 OH296119 1.423 1.190 11.058 0.0171 -1.1501 0.1789 11537TIP3 H196120 1.431 1.275 0.033 -0.7249 -2.0568 2.2364 11537TIP3 H296121 1.509 1.149 0.001 1.0762 0.0320 -2.6341 11538TIP3 OH296122 5.392 8.079 0.692 -1.1099 0.8877 -0.2081 11538TIP3 H196123 5.333 8.016 0.651 -0.6985 -0.9830 1.8390 11538TIP3 H296124 5.429 8.129 0.620 -2.3609 -0.4318 -1.8377 11539TIP3 OH296125 3.372 8.872 1.969 -0.3983 -0.6006 -0.0268 11539TIP3 H196126 3.372 8.881 2.065 -3.0077 0.3224 -0.0549 11539TIP3 H296127 3.306 8.806 1.951 -0.3068 -0.3728 -1.2369 11540TIP3 OH296128 6.893 2.200 0.078 0.2819 0.4668 -0.0272 11540TIP3 H196129 6.833 2.165 0.013 -1.1734 -0.7190 1.8475 11540TIP3 H296130 6.891 2.295 0.065 0.4304 0.2514 -1.9643 11541TIP3 OH296131 3.256 1.170 1.719 0.0027 -0.6073 0.4450 11541TIP3 H196132 3.248 1.248 1.663 2.0859 0.0196 0.9138 11541TIP3 H296133 3.290 1.102 1.660 0.0803 -0.5886 0.4683 11542TIP3 OH296134 3.510 9.240 1.692 -0.5649 -0.2398 -0.3361 11542TIP3 H196135 3.501 9.260 1.785 -0.5838 1.2464 -0.6175 11542TIP3 H296136 3.578 9.301 1.662 -2.4143 1.2246 -1.8013 11543TIP3 OH296137 5.563 0.737 1.463 -0.5670 -0.0950 -0.3352 11543TIP3 H196138 5.551 0.681 1.540 -0.9283 0.2958 -0.1017 11543TIP3 H296139 5.557 0.678 1.389 -1.5422 -0.2835 -0.1184 11544TIP3 OH296140 5.257 3.002 0.879 0.2638 -0.0629 0.1999 11544TIP3 H196141 5.203 2.925 0.858 0.3145 -0.6847 2.1974 11544TIP3 H296142 5.287 2.987 0.968 2.2714 1.1518 -0.2087 11545TIP3 OH296143 8.708 12.061 10.278 -0.2917 -0.1570 0.3222 11545TIP3 H196144 8.678 12.064 10.187 0.7448 -1.1348 -0.0853 11545TIP3 H296145 8.747 12.146 10.293 -0.0093 -0.1617 -0.3242 11546TIP3 OH296146 3.733 7.335 3.312 0.1598 -0.1563 0.1912 11546TIP3 H196147 3.797 7.265 3.300 -0.1727 -0.6019 0.9767 11546TIP3 H296148 3.702 7.354 3.223 2.9095 1.5601 -0.5182 11547TIP3 OH296149 9.527 8.891 7.642 -0.7048 0.5482 -0.0526 11547TIP3 H196150 9.598 8.907 7.704 0.0241 1.4940 -1.0906 11547TIP3 H296151 9.449 8.921 7.688 -0.2237 0.9627 0.5242 11548TIP3 OH296152 9.643 8.162 8.665 0.0173 -0.6794 0.0958 11548TIP3 H196153 9.636 8.256 8.646 2.2425 -0.4767 -0.0077 11548TIP3 H296154 9.582 8.120 8.604 0.0165 0.6087 -0.8298 11549TIP3 OH296155 6.195 5.499 10.255 0.1300 0.1016 0.1947 11549TIP3 H196156 6.182 5.419 10.204 -2.1824 0.7704 -0.3873 11549TIP3 H296157 6.189 5.469 10.346 2.3585 -0.7996 0.1065 11550TIP3 OH296158 0.558 10.744 7.385 -0.0220 0.2475 0.5283 11550TIP3 H196159 0.578 10.837 7.393 -1.2774 0.5367 0.5719 11550TIP3 H296160 0.642 10.702 7.370 0.3653 1.5888 -1.3518 11551TIP3 OH296161 3.177 12.054 8.220 -0.1091 -0.4506 -0.0731 11551TIP3 H196162 3.108 12.054 8.153 -0.2905 -0.4335 0.1118 11551TIP3 H296163 3.151 12.123 8.281 1.5399 1.4933 -1.4848 11552TIP3 OH296164 7.376 5.001 3.770 -0.0308 0.2453 0.1417 11552TIP3 H196165 7.393 5.082 3.723 -0.0454 0.1447 -0.0380 11552TIP3 H296166 7.448 4.994 3.833 0.4810 -0.0736 -0.4744 11553TIP3 OH296167 9.022 2.592 3.002 -0.7371 -0.3954 0.7387 11553TIP3 H196168 9.062 2.610 2.916 0.9556 -1.5203 1.2372 11553TIP3 H296169 8.930 2.614 2.990 -0.4823 -0.1668 -1.2633 11554TIP3 OH296170 10.664 8.467 8.519 -0.2483 -0.8085 0.2073 11554TIP3 H196171 10.572 8.440 8.518 0.2415 -2.6094 0.2038 11554TIP3 H296172 10.700 8.428 8.599 -0.1306 2.4062 1.8961 11555TIP3 OH296173 11.774 2.240 8.712 -0.2450 -0.1941 0.3369 11555TIP3 H196174 11.684 2.229 8.742 -0.3325 -0.1737 0.0800 11555TIP3 H296175 11.769 2.234 8.617 0.2840 -2.0532 0.3973 11556TIP3 OH296176 4.203 7.102 2.491 0.6708 -0.7345 -0.3667 11556TIP3 H196177 4.241 7.178 2.535 -0.7194 -0.5646 0.6165 11556TIP3 H296178 4.278 7.046 2.470 1.5613 0.1613 0.3351 11557TIP3 OH296179 9.794 2.288 1.113 0.1756 -0.3508 0.3647 11557TIP3 H196180 9.752 2.372 1.096 0.7265 0.0806 1.0887 11557TIP3 H296181 9.742 2.248 1.182 0.1317 -0.4427 0.2790 11558TIP3 OH296182 10.719 1.059 8.388 0.3978 0.2491 -0.3737 11558TIP3 H196183 10.662 1.009 8.330 -0.8642 -1.3385 2.0571 11558TIP3 H296184 10.667 1.137 8.410 -1.0432 -1.2071 1.8571 11559TIP3 OH296185 8.523 7.409 8.155 0.4247 -0.6720 0.5136 11559TIP3 H196186 8.432 7.423 8.126 0.2099 -1.2425 0.8982 11559TIP3 H296187 8.568 7.490 8.133 -0.7407 0.6016 2.4944 11560TIP3 OH296188 12.027 8.019 1.779 0.7544 -0.2009 -0.0581 11560TIP3 H196189 11.950 8.066 1.746 -0.1860 -1.7074 -0.0764 11560TIP3 H296190 12.071 8.082 1.836 0.3821 1.2099 -1.2498 11561TIP3 OH296191 4.383 6.144 6.146 -0.1806 -0.3345 0.3142 11561TIP3 H196192 4.420 6.057 6.127 3.3725 1.0072 0.2038 11561TIP3 H296193 4.446 6.182 6.208 -0.9505 2.5998 -0.5893 11562TIP3 OH296194 0.880 8.525 10.827 -0.4931 0.6672 -0.0189 11562TIP3 H196195 0.954 8.554 10.880 -0.2265 -1.1851 0.6683 11562TIP3 H296196 0.852 8.442 10.866 -3.7088 1.8185 0.4908 11563TIP3 OH296197 10.974 9.127 8.917 0.2826 -0.0816 -0.3514 11563TIP3 H196198 11.043 9.060 8.916 1.4515 1.0833 -0.4201 11563TIP3 H296199 11.011 9.198 8.969 -0.8291 0.6325 -0.5122 11564TIP3 OH296200 5.371 5.782 8.782 0.3009 -0.1178 0.6177 11564TIP3 H196201 5.377 5.696 8.823 -1.4031 0.2037 1.6062 11564TIP3 H296202 5.317 5.768 8.704 1.0615 -0.1571 0.0842 11565TIP3 OH296203 10.113 8.395 1.793 -0.4621 -0.6858 -0.2757 11565TIP3 H196204 10.184 8.390 1.728 -2.6689 -0.9881 -2.8552 11565TIP3 H296205 10.046 8.449 1.751 -2.9551 -2.7894 0.7341 11566TIP3 OH296206 6.399 7.330 1.466 0.0166 0.6890 -0.5742 11566TIP3 H196207 6.333 7.303 1.402 -0.0673 0.2220 -0.2983 11566TIP3 H296208 6.477 7.280 1.443 -0.0965 0.3057 -0.1466 11567TIP3 OH296209 9.772 3.565 2.383 -0.3077 -0.0114 0.1629 11567TIP3 H196210 9.762 3.643 2.329 -0.6075 0.4713 0.8902 11567TIP3 H296211 9.725 3.497 2.336 1.1189 -0.1139 -1.1688 11568TIP3 OH296212 9.702 0.126 10.972 -0.4161 0.7490 -0.3983 11568TIP3 H196213 9.662 0.058 11.025 -2.0743 2.6628 0.9590 11568TIP3 H296214 9.794 0.101 10.966 -0.6141 -0.6851 1.5257 11569TIP3 OH296215 7.943 9.469 0.472 -0.6879 0.0314 0.0600 11569TIP3 H196216 7.955 9.459 0.566 -2.0902 -1.8925 0.1048 11569TIP3 H296217 7.873 9.533 0.462 0.9603 1.9659 0.1792 11570TIP3 OH296218 9.401 1.416 1.563 0.1401 0.0770 0.1263 11570TIP3 H196219 9.416 1.323 1.579 -0.9425 0.0306 0.9797 11570TIP3 H296220 9.347 1.418 1.484 0.1010 -0.0208 0.1500 11571TIP3 OH296221 7.710 3.903 10.298 -0.4989 0.1449 0.2494 11571TIP3 H196222 7.776 3.897 10.367 0.3538 0.0262 -0.5603 11571TIP3 H296223 7.630 3.868 10.338 -0.0922 0.3388 1.2579 11572TIP3 OH296224 7.545 1.100 1.562 0.1476 0.1975 0.0572 11572TIP3 H196225 7.454 1.078 1.542 -0.3891 1.6646 0.7246 11572TIP3 H296226 7.587 1.111 1.477 -0.6907 0.9220 -0.2822 11573TIP3 OH296227 3.845 5.463 0.668 0.1035 -0.1701 -0.0162 11573TIP3 H196228 3.787 5.415 0.728 0.5872 -0.7056 0.0346 11573TIP3 H296229 3.863 5.401 0.597 1.8352 -0.5965 0.7285 11574TIP3 OH296230 10.568 3.911 10.786 0.9333 0.2768 -0.6226 11574TIP3 H196231 10.625 3.981 10.818 1.1299 -0.2504 0.1944 11574TIP3 H296232 10.488 3.956 10.759 0.6998 0.7260 0.7494 11575TIP3 OH296233 7.537 0.943 10.096 0.3535 -0.0503 0.0572 11575TIP3 H196234 7.515 1.000 10.022 -0.4142 -1.5709 -0.9151 11575TIP3 H296235 7.453 0.921 10.135 0.4939 -1.6626 -0.4756 11576TIP3 OH296236 11.525 4.986 8.075 -0.3302 0.2418 -0.5548 11576TIP3 H196237 11.476 4.927 8.131 -0.0336 -0.0895 -0.6408 11576TIP3 H296238 11.544 5.062 8.131 1.2744 -0.7276 0.2910 11577TIP3 OH296239 11.348 10.601 9.031 0.7526 0.4719 -0.1887 11577TIP3 H196240 11.385 10.585 8.944 1.4188 -1.9510 0.4593 11577TIP3 H296241 11.416 10.651 9.076 1.9620 -1.2133 -0.0290 11578TIP3 OH296242 10.577 4.893 3.078 -0.0559 -0.2876 0.0635 11578TIP3 H196243 10.508 4.861 3.137 0.2477 -1.2387 -0.0817 11578TIP3 H296244 10.612 4.814 3.037 0.5061 0.2698 -0.5490 11579TIP3 OH296245 10.195 1.245 8.616 -0.0731 -0.0576 0.0808 11579TIP3 H196246 10.177 1.170 8.673 3.8040 1.3364 3.6649 11579TIP3 H296247 10.240 1.207 8.540 2.6719 -1.5396 2.2401 11580TIP3 OH296248 8.704 8.157 1.934 0.2705 0.5790 -0.0835 11580TIP3 H196249 8.647 8.233 1.933 -0.4207 0.1008 0.9237 11580TIP3 H296250 8.785 8.187 1.893 -0.7796 1.1884 -1.8370 11581TIP3 OH296251 3.031 2.502 9.158 0.1777 -0.8528 0.7273 11581TIP3 H196252 2.967 2.548 9.212 -0.2423 0.1580 -0.5472 11581TIP3 H296253 3.074 2.441 9.217 2.1663 2.5208 3.0540 11582TIP3 OH296254 0.302 3.605 10.780 -0.0806 0.5678 0.2594 11582TIP3 H196255 0.238 3.676 10.772 -0.9034 -0.2813 -0.8959 11582TIP3 H296256 0.375 3.632 10.723 -0.1751 0.7110 0.2055 11583TIP3 OH296257 9.394 6.637 8.808 0.5323 -0.1652 -0.8430 11583TIP3 H196258 9.446 6.716 8.794 -0.8999 0.7885 -1.0008 11583TIP3 H296259 9.458 6.568 8.823 1.8196 0.9945 -0.8625 11584TIP3 OH296260 6.525 7.204 1.750 0.3507 0.1464 -0.3816 11584TIP3 H196261 6.534 7.111 1.768 -1.0858 0.3598 1.8876 11584TIP3 H296262 6.544 7.247 1.834 -2.1703 1.6464 -0.4518 11585TIP3 OH296263 1.392 0.009 0.911 -0.9635 -0.0721 -0.0366 11585TIP3 H196264 1.348 12.151 0.830 -2.9970 0.1366 0.9424 11585TIP3 H296265 1.382 12.101 0.969 1.6356 -0.7442 -0.3393 11586TIP3 OH296266 0.927 3.713 0.260 -0.1221 0.0948 0.3067 11586TIP3 H196267 0.851 3.723 0.203 0.4231 0.7674 -0.3359 11586TIP3 H296268 0.907 3.637 0.314 -1.0335 -0.0350 -0.1886 11587TIP3 OH296269 4.740 1.470 0.148 -0.0480 -0.3143 -0.3551 11587TIP3 H196270 4.748 1.565 0.142 0.7968 -0.2786 0.9168 11587TIP3 H296271 4.831 1.438 0.151 -0.3015 -1.0246 0.6582 11588TIP3 OH296272 9.512 10.221 7.650 0.1577 -0.7720 -0.1426 11588TIP3 H196273 9.582 10.245 7.589 0.4534 0.1230 0.5359 11588TIP3 H296274 9.454 10.297 7.651 0.6299 -0.4010 1.3681 11589TIP3 OH296275 2.582 10.144 0.163 -0.0863 -0.8506 0.1850 11589TIP3 H196276 2.622 10.199 0.095 0.1515 0.6219 1.4462 11589TIP3 H296277 2.611 10.056 0.142 3.2284 0.0158 0.5417 11590TIP3 OH296278 7.054 11.882 9.061 -0.7628 0.2881 -0.3086 11590TIP3 H196279 7.001 11.805 9.041 0.6585 -0.4220 -1.6070 11590TIP3 H296280 7.095 11.861 9.145 -1.7940 0.4421 0.2434 11591TIP3 OH296281 0.891 6.463 0.703 0.1576 0.8912 -0.7381 11591TIP3 H196282 0.945 6.421 0.636 0.6560 -1.1862 0.8544 11591TIP3 H296283 0.939 6.542 0.727 0.6866 0.9023 -1.7642 11592TIP3 OH296284 9.824 3.839 1.832 0.0598 0.1756 -0.9472 11592TIP3 H196285 9.758 3.837 1.763 -3.0728 -1.0977 1.8389 11592TIP3 H296286 9.862 3.751 1.831 1.4407 0.7389 -2.1807 11593TIP3 OH296287 10.854 7.449 6.766 0.3082 -0.0934 1.0403 11593TIP3 H196288 10.763 7.473 6.782 -0.0524 -0.3620 -0.4451 11593TIP3 H296289 10.872 7.379 6.828 -0.7289 -0.5264 0.8679 11594TIP3 OH296290 5.405 9.859 2.073 -0.0071 -0.0624 0.1451 11594TIP3 H196291 5.351 9.832 1.999 -1.2629 -0.2712 1.1006 11594TIP3 H296292 5.474 9.912 2.034 -2.5880 2.8367 -0.8997 11595TIP3 OH296293 5.566 10.098 0.975 0.6577 -0.0995 -0.0502 11595TIP3 H196294 5.597 10.131 0.891 -1.1008 2.0309 0.0578 11595TIP3 H296295 5.486 10.050 0.954 0.4151 0.1154 0.3783 11596TIP3 OH296296 11.651 1.301 1.534 0.4292 0.7857 0.0115 11596TIP3 H196297 11.566 1.345 1.537 0.6417 1.2060 -0.0233 11596TIP3 H296298 11.629 1.208 1.526 -0.0272 0.8810 0.0867 11597TIP3 OH296299 5.841 9.832 10.272 -0.0665 -0.1224 0.2295 11597TIP3 H196300 5.889 9.757 10.308 0.8087 0.4277 0.2450 11597TIP3 H296301 5.767 9.793 10.225 0.6426 -1.0337 -0.1770 11598TIP3 OH296302 0.599 9.162 1.546 -0.3073 -0.2448 -0.5306 11598TIP3 H196303 0.685 9.200 1.562 -0.9658 1.8726 -1.7142 11598TIP3 H296304 0.569 9.132 1.632 2.0967 -2.2276 -0.2822 11599TIP3 OH296305 9.574 10.393 8.185 0.0711 -0.1057 0.5845 11599TIP3 H196306 9.540 10.460 8.244 -0.6790 -0.5396 0.6556 11599TIP3 H296307 9.651 10.433 8.145 0.1744 0.4563 1.3190 11600TIP3 OH296308 9.572 10.554 7.219 0.1075 0.1830 -0.7365 11600TIP3 H196309 9.632 10.483 7.198 1.2239 1.1191 -0.8032 11600TIP3 H296310 9.568 10.607 7.139 0.7026 1.1661 -0.1431 11601TIP3 OH296311 10.947 1.684 2.928 -0.4259 0.0530 -0.1548 11601TIP3 H196312 10.979 1.637 2.851 -0.0824 -2.1013 1.2221 11601TIP3 H296313 11.027 1.707 2.976 -0.6781 0.5617 0.0215 11602TIP3 OH296314 1.085 0.520 9.937 -0.0120 0.1378 -0.2044 11602TIP3 H196315 1.108 0.451 9.874 0.3369 0.2858 -0.2452 11602TIP3 H296316 1.004 0.557 9.904 0.2734 0.3473 -0.6826 11603TIP3 OH296317 4.358 11.449 8.048 0.4917 -0.1417 -0.1044 11603TIP3 H196318 4.419 11.520 8.028 -0.5669 0.8591 0.1254 11603TIP3 H296319 4.316 11.429 7.964 0.6349 -0.3608 -0.1259 11604TIP3 OH296320 6.087 1.256 0.151 -0.1225 0.0885 -0.3271 11604TIP3 H196321 6.003 1.235 0.192 0.5857 -0.6950 0.7436 11604TIP3 H296322 6.124 1.171 0.128 -0.0761 0.4738 -1.7753 11605TIP3 OH296323 1.803 2.279 9.268 0.5562 -0.9346 -0.6652 11605TIP3 H196324 1.852 2.353 9.232 -0.3045 0.4153 0.8251 11605TIP3 H296325 1.734 2.262 9.203 0.8768 -0.5544 -1.1098 11606TIP3 OH296326 2.544 4.334 8.227 -0.1511 -0.0882 -0.3411 11606TIP3 H196327 2.532 4.397 8.156 -0.7560 -0.0418 -0.2006 11606TIP3 H296328 2.486 4.364 8.296 2.0350 1.1443 1.0687 11607TIP3 OH296329 3.693 8.873 10.646 -0.2995 0.2063 -0.0364 11607TIP3 H196330 3.734 8.799 10.600 -1.5006 0.0441 -0.8825 11607TIP3 H296331 3.767 8.922 10.682 0.6057 -0.5076 -0.8608 11608TIP3 OH296332 2.730 4.082 0.211 -0.0476 0.1782 0.4672 11608TIP3 H196333 2.817 4.045 0.200 1.0429 2.5957 0.4314 11608TIP3 H296334 2.734 4.131 0.293 -0.8522 1.6345 -0.3274 11609TIP3 OH296335 11.138 7.759 6.615 0.8526 0.9525 0.1228 11609TIP3 H196336 11.166 7.670 6.636 2.4624 1.1829 -0.8713 11609TIP3 H296337 11.072 7.748 6.547 -0.5330 0.4546 1.4968 11610TIP3 OH296338 7.609 5.027 7.667 0.6611 -0.0142 0.0872 11610TIP3 H196339 7.556 4.987 7.598 -0.0032 -0.0959 0.6283 11610TIP3 H296340 7.668 5.087 7.621 -0.2444 0.4574 -0.5018 11611TIP3 OH296341 8.480 9.539 10.157 -0.5657 0.1017 -0.1424 11611TIP3 H196342 8.512 9.624 10.126 -1.6719 0.9463 0.9611 11611TIP3 H296343 8.464 9.489 10.076 -0.6292 1.2146 -0.8390 11612TIP3 OH296344 9.052 2.826 0.387 -0.0229 -0.3426 0.0632 11612TIP3 H196345 9.052 2.897 0.323 1.9050 -1.9729 -1.9208 11612TIP3 H296346 9.110 2.856 0.457 -0.3717 0.5911 -0.0386 11613TIP3 OH296347 8.680 6.077 8.539 -0.0326 -0.1994 -0.3644 11613TIP3 H196348 8.646 6.164 8.560 2.3635 0.8157 -0.4015 11613TIP3 H296349 8.702 6.039 8.624 -0.2355 -0.4264 -0.4116 11614TIP3 OH296350 0.076 6.854 3.245 -0.0129 0.0845 -0.2633 11614TIP3 H196351 0.077 6.897 3.159 0.4324 1.4716 0.4065 11614TIP3 H296352 0.148 6.895 3.293 1.0667 -2.0988 0.1156 11615TIP3 OH296353 7.067 3.173 4.124 0.1681 0.1248 0.6759 11615TIP3 H196354 7.023 3.250 4.087 -1.3207 0.0875 2.2548 11615TIP3 H296355 7.146 3.208 4.165 -0.4535 0.8101 1.3139 11616TIP3 OH296356 10.786 8.495 3.587 -1.1377 0.5789 0.0413 11616TIP3 H196357 10.846 8.559 3.550 0.8364 -0.1401 1.8063 11616TIP3 H296358 10.818 8.411 3.555 -2.1659 0.2654 -0.2160 11617TIP3 OH296359 0.229 1.185 0.409 0.2302 -0.4669 0.4154 11617TIP3 H196360 0.312 1.221 0.380 0.8007 0.0570 2.5389 11617TIP3 H296361 0.199 1.131 0.335 3.0513 -1.6923 0.0467 11618TIP3 OH296362 0.621 6.305 9.584 -0.2524 -0.3245 0.1449 11618TIP3 H196363 0.709 6.318 9.622 -1.0894 1.4475 1.6353 11618TIP3 H296364 0.617 6.211 9.566 1.4451 -0.6924 1.3889 11619TIP3 OH296365 8.433 1.342 0.600 0.0998 0.0832 -0.1183 11619TIP3 H196366 8.428 1.361 0.506 0.6021 -1.7950 -0.5651 11619TIP3 H296367 8.439 1.428 0.641 0.0521 0.9457 -1.8062 11620TIP3 OH296368 6.175 9.063 10.504 0.6895 -0.1119 0.6894 11620TIP3 H196369 6.261 9.025 10.517 0.3739 -1.4067 -0.7727 11620TIP3 H296370 6.119 8.990 10.478 -0.6184 0.8651 0.6056 11621TIP3 OH296371 0.580 0.087 9.203 0.4627 0.6988 -0.5528 11621TIP3 H196372 0.626 0.157 9.249 0.1522 0.1604 0.6034 11621TIP3 H296373 0.628 0.078 9.120 0.5887 2.1620 -0.6618 11622TIP3 OH296374 3.946 8.283 7.874 0.0149 -0.3436 0.3728 11622TIP3 H196375 3.941 8.207 7.932 0.7172 -0.3335 0.4449 11622TIP3 H296376 3.945 8.245 7.786 0.9357 -0.4772 0.4125 11623TIP3 OH296377 10.124 5.496 9.615 -0.0434 0.0745 -0.3024 11623TIP3 H196378 10.157 5.510 9.526 2.0873 0.4954 0.4753 11623TIP3 H296379 10.069 5.572 9.632 -0.7399 -0.1715 -1.3485 11624TIP3 OH296380 1.787 1.671 2.433 0.3057 0.5287 0.2759 11624TIP3 H196381 1.707 1.717 2.457 -0.1817 0.6909 -1.5480 11624TIP3 H296382 1.856 1.737 2.440 0.1282 0.6552 0.8487 11625TIP3 OH296383 8.461 6.774 0.056 0.0641 0.1604 0.0866 11625TIP3 H196384 8.511 6.823 0.121 0.4583 0.5898 -0.5209 11625TIP3 H296385 8.372 6.773 0.089 0.4152 -0.4065 1.0746 11626TIP3 OH296386 4.638 1.436 7.861 -0.1722 -0.0439 -0.0340 11626TIP3 H196387 4.639 1.431 7.956 0.8081 -0.7367 -0.0663 11626TIP3 H296388 4.721 1.478 7.838 0.3149 -1.2771 -0.6297 11627TIP3 OH296389 7.368 5.509 1.233 0.1204 0.1748 0.3481 11627TIP3 H196390 7.451 5.482 1.272 0.2558 1.5290 1.0873 11627TIP3 H296391 7.308 5.437 1.250 1.6613 -1.8790 -2.2290 11628TIP3 OH296392 9.151 2.438 10.315 -0.6025 -0.5605 0.2595 11628TIP3 H196393 9.130 2.357 10.362 -0.4816 0.8386 2.8687 11628TIP3 H296394 9.072 2.491 10.321 0.1089 0.4806 0.7538 11629TIP3 OH296395 3.248 7.853 7.158 1.0635 0.5764 0.2699 11629TIP3 H196396 3.300 7.841 7.079 -1.1054 0.2472 -1.1916 11629TIP3 H296397 3.225 7.946 7.158 2.1352 0.8585 1.2568 11630TIP3 OH296398 2.686 1.348 8.226 0.1778 -0.1804 0.5511 11630TIP3 H196399 2.631 1.422 8.201 -0.2770 -0.6443 0.1543 11630TIP3 H296400 2.636 1.271 8.198 1.8713 -0.5752 -1.6270 11631TIP3 OH296401 7.872 4.830 1.544 -0.2344 0.0574 0.0003 11631TIP3 H196402 7.841 4.906 1.593 -1.3650 -0.5331 0.2313 11631TIP3 H296403 7.958 4.857 1.510 0.5396 0.5469 2.1787 11632TIP3 OH296404 7.517 3.896 9.060 0.1632 -0.5910 0.0866 11632TIP3 H196405 7.612 3.905 9.049 -0.0021 -0.9854 -2.1849 11632TIP3 H296406 7.505 3.808 9.095 0.6852 0.0341 1.9229 11633TIP3 OH296407 5.297 7.810 2.189 0.2982 0.8118 -0.2063 11633TIP3 H196408 5.275 7.857 2.108 1.0226 1.7421 0.1241 11633TIP3 H296409 5.346 7.734 2.160 -1.6295 -0.2757 -0.8157 11634TIP3 OH296410 3.999 9.921 1.412 -0.1677 -0.3930 0.1733 11634TIP3 H196411 3.921 9.949 1.459 -1.5692 0.6032 -2.5695 11634TIP3 H296412 3.986 9.827 1.400 -1.1746 -0.1676 -0.6170 11635TIP3 OH296413 11.550 10.768 8.434 0.0640 -0.4876 0.4225 11635TIP3 H196414 11.534 10.815 8.352 2.0961 -0.1215 0.1875 11635TIP3 H296415 11.515 10.680 8.418 -1.9788 0.3186 0.1625 11636TIP3 OH296416 4.971 5.912 8.305 -0.4912 -0.0009 0.8442 11636TIP3 H196417 5.028 5.928 8.230 -0.9718 -1.0244 0.2414 11636TIP3 H296418 4.891 5.961 8.285 -0.1469 0.7630 1.3010 11637TIP3 OH296419 1.068 10.017 9.468 -0.0080 0.0862 -0.1875 11637TIP3 H196420 0.997 9.954 9.484 -0.3344 0.2175 -1.0871 11637TIP3 H296421 1.030 10.102 9.489 -0.5816 0.3108 -1.9557 11638TIP3 OH296422 3.961 3.093 10.149 -0.3653 0.3094 0.4677 11638TIP3 H196423 3.931 3.049 10.228 -0.9253 -0.1128 0.0291 11638TIP3 H296424 4.054 3.073 10.144 -0.5478 -0.5691 0.4412 11639TIP3 OH296425 9.591 0.065 3.327 0.0722 0.5245 0.5101 11639TIP3 H196426 9.657 0.003 3.357 -0.3630 -0.1267 0.1546 11639TIP3 H296427 9.632 0.110 3.253 -0.5725 -1.3615 -1.0999 11640TIP3 OH296428 0.813 3.719 8.716 0.0329 0.0698 0.0457 11640TIP3 H196429 0.853 3.802 8.741 -1.5443 0.4331 1.6105 11640TIP3 H296430 0.875 3.652 8.746 -0.6551 0.5871 2.9630 11641TIP3 OH296431 9.173 9.447 2.668 -0.0118 -0.2297 0.5426 11641TIP3 H196432 9.108 9.377 2.660 -0.4355 0.0505 1.3601 11641TIP3 H296433 9.216 9.450 2.583 -1.7820 0.2960 -0.3759 11642TIP3 OH296434 3.174 2.960 10.163 0.4154 0.3740 -0.4064 11642TIP3 H196435 3.155 2.949 10.256 1.9292 1.7026 0.1008 11642TIP3 H296436 3.168 2.871 10.127 -1.9130 0.0651 0.5612 11643TIP3 OH296437 4.132 9.579 10.230 -0.4084 -0.4217 -0.0969 11643TIP3 H196438 4.227 9.579 10.229 -0.4079 -0.9482 -0.6150 11643TIP3 H296439 4.107 9.517 10.161 -1.1030 -1.2730 0.8786 11644TIP3 OH296440 10.512 3.633 8.428 -0.0328 0.2464 0.6795 11644TIP3 H196441 10.555 3.619 8.343 0.1783 -0.8632 0.9529 11644TIP3 H296442 10.547 3.716 8.459 -1.1574 1.3929 -0.9465 11645TIP3 OH296443 4.116 8.877 9.112 0.1238 0.0386 -0.3128 11645TIP3 H196444 4.071 8.958 9.135 -0.6550 -0.5522 0.2844 11645TIP3 H296445 4.166 8.854 9.191 -0.0213 -0.3021 -0.3188 11646TIP3 OH296446 8.638 4.064 1.747 0.2506 -0.0062 -0.0384 11646TIP3 H196447 8.687 4.018 1.816 0.0770 -0.3628 -0.1527 11646TIP3 H296448 8.602 4.141 1.792 3.2259 1.8648 -0.5605 11647TIP3 OH296449 1.795 10.079 8.562 -0.5996 0.2370 -0.2694 11647TIP3 H196450 1.796 10.173 8.543 2.3821 1.0021 2.7855 11647TIP3 H296451 1.706 10.063 8.595 -1.2680 1.8778 -1.1413 11648TIP3 OH296452 5.830 9.737 9.892 -0.1178 0.0020 0.3343 11648TIP3 H196453 5.912 9.768 9.853 -0.6601 -2.0024 -2.7898 11648TIP3 H296454 5.856 9.660 9.943 0.0575 -0.1634 -0.0001 11649TIP3 OH296455 12.116 7.959 2.574 0.2845 1.0094 -0.2657 11649TIP3 H196456 12.032 7.994 2.545 -0.7680 0.8155 2.2457 11649TIP3 H296457 12.101 7.865 2.585 1.0112 0.8763 -0.3069 11650TIP3 OH296458 7.895 7.026 3.039 -0.3485 -1.0010 0.0080 11650TIP3 H196459 7.988 7.011 3.022 -0.6664 -3.4768 0.0390 11650TIP3 H296460 7.857 6.938 3.040 -3.2504 -0.0239 -3.1745 11651TIP3 OH296461 3.248 10.206 1.802 0.0467 -0.0458 -0.2736 11651TIP3 H196462 3.247 10.227 1.708 0.2654 -1.8674 -0.7194 11651TIP3 H296463 3.339 10.224 1.829 0.0885 0.0987 -0.5028 11652TIP3 OH296464 7.303 2.211 8.629 0.6617 1.2917 0.3275 11652TIP3 H196465 7.314 2.162 8.548 -0.6424 3.2756 -1.1639 11652TIP3 H296466 7.391 2.221 8.664 1.0579 -1.2116 0.2194 11653TIP3 OH296467 3.573 0.217 3.309 0.1284 0.0317 0.4972 11653TIP3 H196468 3.652 0.238 3.259 0.9331 -0.4923 1.5128 11653TIP3 H296469 3.527 0.152 3.256 0.2710 0.4799 -0.1900 11654TIP3 OH296470 5.881 4.510 1.801 0.3044 -0.2945 -0.0329 11654TIP3 H196471 5.932 4.589 1.786 -0.8962 0.4397 -0.3647 11654TIP3 H296472 5.877 4.466 1.716 -0.7243 0.3391 -0.3241 11655TIP3 OH296473 0.803 5.947 8.042 0.3293 0.1401 -0.3161 11655TIP3 H196474 0.709 5.947 8.027 0.4249 -0.7951 -0.9977 11655TIP3 H296475 0.820 6.028 8.090 -0.8841 0.1038 0.2191 11656TIP3 OH296476 10.424 6.484 3.035 0.0606 -0.0940 0.1473 11656TIP3 H196477 10.450 6.400 3.073 -0.9570 -1.9087 -2.8635 11656TIP3 H296478 10.384 6.531 3.108 3.3148 -0.8554 2.7016 11657TIP3 OH296479 6.049 10.588 9.166 -0.2527 -0.0140 -0.0970 11657TIP3 H196480 6.080 10.517 9.109 -0.2880 -0.2349 0.1584 11657TIP3 H296481 5.963 10.611 9.130 -0.0463 0.2134 -0.4590 11658TIP3 OH296482 5.895 8.912 10.061 0.1411 0.9164 -0.5672 11658TIP3 H196483 5.859 8.991 10.100 -1.5891 0.2353 -0.7035 11658TIP3 H296484 5.919 8.857 10.135 1.8384 1.7232 -0.4606 11659TIP3 OH296485 6.959 0.979 1.930 -0.2784 -0.3858 -0.1877 11659TIP3 H196486 6.989 0.907 1.874 -1.6637 -0.3865 -0.9882 11659TIP3 H296487 6.868 0.957 1.950 -0.9191 1.3851 -0.9192 11660TIP3 OH296488 5.046 6.238 2.539 -0.3607 -0.4854 -0.1094 11660TIP3 H196489 5.082 6.323 2.514 0.9518 -0.6233 1.1622 11660TIP3 H296490 5.026 6.196 2.455 2.4675 -0.3553 -0.9813 11661TIP3 OH296491 8.503 3.879 9.189 0.6982 -0.2495 0.1449 11661TIP3 H196492 8.565 3.808 9.205 0.4955 -0.1763 1.4154 11661TIP3 H296493 8.556 3.959 9.193 0.3936 -0.0883 2.5402 11662TIP3 OH296494 6.222 5.400 3.838 -0.0148 0.3078 0.0570 11662TIP3 H196495 6.213 5.326 3.777 -3.0315 0.6319 -0.0451 11662TIP3 H296496 6.282 5.368 3.905 -0.1934 -1.7548 -0.6749 11663TIP3 OH296497 8.986 5.743 0.877 -0.1305 0.2502 0.7318 11663TIP3 H196498 8.942 5.804 0.817 1.9630 -0.7283 -2.0010 11663TIP3 H296499 9.057 5.794 0.915 -0.2011 0.3141 0.7796 11664TIP3 OH296500 11.269 11.609 8.883 -0.2807 -0.2642 0.2304 11664TIP3 H196501 11.255 11.549 8.956 -1.8498 -0.2232 0.0171 11664TIP3 H296502 11.344 11.574 8.835 -2.4639 -3.4383 -1.1928 11665TIP3 OH296503 6.438 2.081 3.448 0.2553 0.2488 0.1535 11665TIP3 H196504 6.494 2.075 3.371 -0.9648 0.6347 -0.7911 11665TIP3 H296505 6.395 2.166 3.440 -1.4104 -0.5482 0.1692 11666TIP3 OH296506 3.532 8.563 8.016 -0.0659 -0.1654 -0.9525 11666TIP3 H196507 3.516 8.615 8.095 0.4354 1.3896 -1.8271 11666TIP3 H296508 3.462 8.498 8.016 -0.5099 0.2654 0.3743 11667TIP3 OH296509 5.638 8.394 7.649 -0.0314 0.1876 0.2207 11667TIP3 H196510 5.594 8.473 7.620 -0.0296 -0.0078 -0.3182 11667TIP3 H296511 5.613 8.327 7.585 0.3927 -0.1170 0.3656 11668TIP3 OH296512 5.270 11.544 8.022 0.6114 0.3113 -0.3950 11668TIP3 H196513 5.270 11.589 7.937 2.4558 0.4794 -0.3527 11668TIP3 H296514 5.183 11.561 8.058 0.2591 1.3848 -1.6644 11669TIP3 OH296515 0.120 6.956 7.663 -0.4353 -0.1407 -0.4663 11669TIP3 H196516 0.212 6.934 7.661 -0.5538 -0.6594 -1.9791 11669TIP3 H296517 0.074 6.873 7.653 -1.0796 0.0686 0.6445 11670TIP3 OH296518 3.244 4.545 9.879 0.2351 0.1238 0.2038 11670TIP3 H196519 3.321 4.559 9.933 -0.1715 -1.3163 1.1954 11670TIP3 H296520 3.182 4.499 9.935 -0.7107 -0.2521 -1.0848 11671TIP3 OH296521 11.958 9.174 8.538 -0.0808 -0.4393 -0.2026 11671TIP3 H196522 11.892 9.184 8.606 1.7694 -0.2632 1.6577 11671TIP3 H296523 11.947 9.084 8.507 -0.5350 -0.7382 0.7929 11672TIP3 OH296524 11.840 1.022 1.068 -0.0089 0.0691 0.6841 11672TIP3 H196525 11.812 1.095 1.124 -0.3678 2.0842 -1.9216 11672TIP3 H296526 11.926 1.047 1.036 -1.0334 0.5311 -1.9792 11673TIP3 OH296527 11.093 1.104 10.173 0.0063 0.7561 0.5102 11673TIP3 H196528 11.062 1.135 10.088 1.9791 0.3394 -0.4215 11673TIP3 H296529 11.184 1.134 10.178 1.2953 -2.7187 0.6030 11674TIP3 OH296530 12.145 11.034 7.288 -0.3973 0.6988 0.0019 11674TIP3 H196531 12.071 11.056 7.344 -0.7502 0.8307 -0.5132 11674TIP3 H296532 12.109 11.034 7.199 0.3369 1.3254 -0.3081 11675TIP3 OH296533 3.364 5.629 0.260 0.0037 -0.4308 0.2159 11675TIP3 H196534 3.350 5.722 0.275 -0.6231 0.5848 -4.9886 11675TIP3 H296535 3.453 5.613 0.290 0.6700 2.2410 -0.0870 11676TIP3 OH296536 10.781 11.163 0.650 0.0673 -0.7683 -0.3024 11676TIP3 H196537 10.771 11.256 0.672 1.2534 -0.3034 -1.6024 11676TIP3 H296538 10.767 11.159 0.556 -2.1630 -2.2849 0.0237 11677TIP3 OH296539 0.369 9.389 7.287 0.1457 -0.0095 0.0344 11677TIP3 H196540 0.392 9.398 7.194 -0.5924 -0.2902 -0.1826 11677TIP3 H296541 0.277 9.363 7.286 -0.1995 1.1363 0.8849 11678TIP3 OH296542 3.672 2.244 2.471 0.1245 -0.0250 0.1281 11678TIP3 H196543 3.629 2.159 2.459 -1.1378 0.6433 -0.3131 11678TIP3 H296544 3.610 2.294 2.525 0.5651 0.8246 -0.1475 11679TIP3 OH296545 10.613 8.144 0.450 0.2033 -0.8821 0.1303 11679TIP3 H196546 10.627 8.104 0.535 1.0467 0.0132 0.4262 11679TIP3 H296547 10.529 8.188 0.457 -0.8045 -2.6472 -0.2413 11680TIP3 OH296548 0.203 2.469 9.606 -0.6782 0.1184 -0.1122 11680TIP3 H196549 0.277 2.527 9.622 -0.6852 0.4716 -1.2734 11680TIP3 H296550 0.129 2.513 9.647 -0.1206 -0.6734 1.8511 11681TIP3 OH296551 1.065 2.739 7.658 0.1462 -0.0498 0.0407 11681TIP3 H196552 0.971 2.727 7.671 0.1883 -2.2598 -1.2150 11681TIP3 H296553 1.078 2.730 7.564 1.6798 -0.3259 0.2539 11682TIP3 OH296554 0.298 8.549 9.507 0.0058 -0.3359 0.2993 11682TIP3 H196555 0.222 8.491 9.503 1.4310 -2.4126 1.3060 11682TIP3 H296556 0.263 8.636 9.487 -2.0000 -1.6720 -2.8956 11683TIP3 OH296557 9.473 5.927 3.248 -0.5092 0.5175 -0.1327 11683TIP3 H196558 9.504 5.837 3.244 -0.3954 0.5934 -1.1589 11683TIP3 H296559 9.459 5.943 3.341 0.9921 -0.0396 0.2256 11684TIP3 OH296560 0.921 7.108 2.071 0.2081 0.4723 -0.2841 11684TIP3 H196561 0.933 7.021 2.110 0.8189 0.6175 -0.1265 11684TIP3 H296562 1.000 7.121 2.019 1.0339 1.7046 1.2086 11685TIP3 OH296563 7.931 5.017 0.385 0.5259 -0.7275 0.3025 11685TIP3 H196564 7.958 5.030 0.295 0.6215 -2.8405 -0.0232 11685TIP3 H296565 7.837 4.998 0.379 0.0597 1.1241 0.8946 11686TIP3 OH296566 7.167 9.090 9.549 0.0316 0.0364 -0.5068 11686TIP3 H196567 7.089 9.104 9.603 0.3886 0.6013 -0.1209 11686TIP3 H296568 7.220 9.168 9.564 0.7145 -0.3832 -0.7022 11687TIP3 OH296569 4.966 6.720 0.103 -0.0988 0.9258 0.1851 11687TIP3 H196570 4.947 6.763 0.019 2.6794 2.9709 0.4836 11687TIP3 H296571 5.061 6.714 0.106 -0.2125 -2.1345 1.8324 11688TIP3 OH296572 7.770 0.383 2.551 -0.5214 -0.5658 -0.0118 11688TIP3 H196573 7.775 0.353 2.461 0.1717 0.4640 -0.3385 11688TIP3 H296574 7.806 0.311 2.603 -0.2720 -0.8834 -0.6196 11689TIP3 OH296575 11.518 3.730 10.517 0.1903 -0.3130 -0.1991 11689TIP3 H196576 11.533 3.738 10.611 0.0845 -0.4266 -0.1719 11689TIP3 H296577 11.423 3.721 10.509 0.1511 0.2223 -0.3561 11690TIP3 OH296578 2.846 5.238 9.722 -0.0077 0.5126 0.4888 11690TIP3 H196579 2.855 5.152 9.763 0.8305 0.4096 0.0948 11690TIP3 H296580 2.869 5.300 9.792 1.5402 0.3332 0.1749 11691TIP3 OH296581 0.210 5.038 8.427 0.2319 -0.7169 0.2455 11691TIP3 H196582 0.126 5.032 8.382 0.4965 1.3862 -0.6524 11691TIP3 H296583 0.194 5.002 8.514 -1.5261 -0.5998 -0.0033 11692TIP3 OH296584 10.896 7.374 1.845 0.2641 -0.3704 0.2074 11692TIP3 H196585 10.888 7.442 1.911 -1.6241 0.3658 -0.7097 11692TIP3 H296586 10.835 7.305 1.873 1.2271 -1.1444 0.4620 11693TIP3 OH296587 6.377 0.458 1.388 -0.6314 0.0029 -0.6268 11693TIP3 H196588 6.337 0.457 1.301 0.0923 -1.1169 -0.9856 11693TIP3 H296589 6.377 0.366 1.415 -3.4062 0.5934 1.8232 11694TIP3 OH296590 3.054 6.064 0.802 -0.7336 0.0778 1.2016 11694TIP3 H196591 3.038 5.982 0.849 1.2869 -0.5203 0.9291 11694TIP3 H296592 3.146 6.083 0.817 -0.4623 0.8284 -1.0223 11695TIP3 OH296593 5.132 7.806 3.863 -0.0606 0.2506 -0.6128 11695TIP3 H196594 5.225 7.786 3.847 0.2151 0.9733 0.0445 11695TIP3 H296595 5.096 7.725 3.898 0.6075 0.3145 0.2603 11696TIP3 OH296596 3.502 10.797 9.463 0.3730 0.1674 -0.2842 11696TIP3 H196597 3.466 10.831 9.381 -0.9673 0.4496 0.4070 11696TIP3 H296598 3.475 10.705 9.464 2.1597 -0.4217 -1.1157 11697TIP3 OH296599 2.717 7.593 7.911 0.2818 -0.4518 -0.3526 11697TIP3 H196600 2.702 7.567 7.820 -0.9094 -1.1069 0.0074 11697TIP3 H296601 2.775 7.669 7.905 0.5268 -0.7196 -1.6330 11698TIP3 OH296602 5.272 9.925 8.651 -0.2616 -0.8667 0.4998 11698TIP3 H196603 5.178 9.913 8.669 -0.1767 -1.0689 0.8202 11698TIP3 H296604 5.303 9.978 8.724 -0.9713 2.9348 -1.7360 11699TIP3 OH296605 1.921 3.612 0.476 0.0036 0.0405 -0.3115 11699TIP3 H196606 1.890 3.695 0.440 0.1400 0.2109 -0.0351 11699TIP3 H296607 1.995 3.588 0.421 -1.3583 -1.0029 -1.7911 11700TIP3 OH296608 10.095 6.093 3.188 -0.2980 0.0776 -0.3874 11700TIP3 H196609 10.117 6.107 3.281 0.8854 -1.0385 -0.4579 11700TIP3 H296610 10.000 6.091 3.186 -0.3463 -0.9174 0.9970 11701TIP3 OH296611 2.076 5.318 9.761 0.1993 -0.0514 -0.6490 11701TIP3 H196612 2.081 5.374 9.839 1.2783 2.9271 -2.6456 11701TIP3 H296613 2.159 5.333 9.717 -0.4919 -1.4398 -2.5141 11702TIP3 OH296614 10.476 10.385 10.116 -0.1707 -0.3368 0.6527 11702TIP3 H196615 10.555 10.365 10.167 0.1968 -1.3089 -0.2635 11702TIP3 H296616 10.502 10.457 10.059 -0.8684 1.4413 2.4460 11703TIP3 OH296617 7.899 0.305 9.926 -0.2975 -0.3359 -0.0839 11703TIP3 H196618 7.960 0.329 9.856 0.0466 2.4730 1.0554 11703TIP3 H296619 7.827 0.260 9.881 1.6374 -2.0075 -1.7063 11704TIP3 OH296620 11.333 11.091 0.279 0.1328 0.0604 -0.2242 11704TIP3 H196621 11.307 11.075 0.369 0.9513 -0.3807 -0.0570 11704TIP3 H296622 11.289 11.173 0.255 1.7881 1.5229 1.4000 11705TIP3 OH296623 9.303 11.005 9.009 0.6443 -0.1261 0.0563 11705TIP3 H196624 9.300 10.954 8.928 -1.5253 0.3378 -0.2122 11705TIP3 H296625 9.383 11.057 9.001 -0.0196 0.6913 -2.3258 11706TIP3 OH296626 9.431 3.024 1.313 0.0584 -0.6792 0.6473 11706TIP3 H196627 9.473 3.057 1.234 0.5143 -0.5526 0.9394 11706TIP3 H296628 9.435 3.096 1.375 -2.2951 0.0117 0.0883 11707TIP3 OH296629 9.552 9.861 0.073 0.4646 0.0824 0.5206 11707TIP3 H196630 9.535 9.936 0.017 0.3501 -0.2260 0.1358 11707TIP3 H296631 9.641 9.833 0.050 0.0949 -0.5874 -0.1602 11708TIP3 OH296632 1.911 9.789 8.797 -0.5468 0.1602 -0.4202 11708TIP3 H196633 1.932 9.707 8.752 1.5753 0.6703 -0.4506 11708TIP3 H296634 1.940 9.858 8.737 0.2017 0.8846 0.7377 11709TIP3 OH296635 7.223 5.699 2.529 0.2077 -0.5999 -0.2006 11709TIP3 H196636 7.224 5.787 2.491 -0.0370 -0.6503 -0.3285 11709TIP3 H296637 7.130 5.677 2.535 0.2599 -0.7498 0.0665 11710TIP3 OH296638 2.957 1.525 0.722 0.3618 -0.0918 0.7016 11710TIP3 H196639 2.900 1.544 0.796 -1.0225 -1.7346 0.1177 11710TIP3 H296640 3.029 1.474 0.758 -0.2241 -0.7478 0.9594 11711TIP3 OH296641 1.587 8.033 9.502 0.2314 -0.1260 -0.1976 11711TIP3 H196642 1.539 8.110 9.533 -1.8894 -0.8384 -1.4212 11711TIP3 H296643 1.545 7.960 9.547 1.1511 -0.6926 -0.2514 11712TIP3 OH296644 6.255 9.250 3.863 -0.3528 0.3334 -0.2370 11712TIP3 H196645 6.216 9.233 3.948 1.7093 -2.2728 0.3092 11712TIP3 H296646 6.247 9.167 3.815 0.9938 0.8860 -1.5217 11713TIP3 OH296647 3.264 10.229 9.201 -0.1324 -0.2027 0.0203 11713TIP3 H196648 3.263 10.193 9.289 1.3480 -0.3498 0.0046 11713TIP3 H296649 3.227 10.316 9.210 -0.8262 -0.5494 0.6196 11714TIP3 OH296650 11.704 7.341 0.763 0.0267 -0.9395 -0.6465 11714TIP3 H196651 11.648 7.415 0.787 -0.6359 -1.3353 -0.9316 11714TIP3 H296652 11.732 7.360 0.674 -1.5758 -1.8473 -1.3909 11715TIP3 OH296653 2.842 10.504 8.473 -0.1923 0.1610 0.2283 11715TIP3 H196654 2.859 10.534 8.562 1.3891 -1.6562 0.6018 11715TIP3 H296655 2.904 10.433 8.460 -0.7979 -0.0024 -2.1357 11716TIP3 OH296656 4.559 7.643 8.725 0.0951 -0.4865 0.3163 11716TIP3 H196657 4.504 7.567 8.707 -0.1659 -0.3664 0.6072 11716TIP3 H296658 4.603 7.621 8.808 0.9880 -0.8668 -0.2414 11717TIP3 OH296659 8.032 3.933 10.971 0.0662 -0.1010 -0.7580 11717TIP3 H196660 7.999 3.859 10.921 1.8145 -1.9616 0.6968 11717TIP3 H296661 7.953 3.981 10.997 -1.2052 -1.9734 -0.9580 11718TIP3 OH296662 10.362 7.939 11.028 0.1331 0.1672 0.6818 11718TIP3 H196663 10.300 7.960 0.031 -0.4087 -0.2916 0.3498 11718TIP3 H296664 10.447 7.935 0.004 0.0607 1.6296 1.0016 11719TIP3 OH296665 3.140 1.635 8.579 -0.1890 0.8808 -0.1938 11719TIP3 H196666 3.223 1.660 8.619 0.0616 -0.9784 0.5834 11719TIP3 H296667 3.164 1.589 8.499 -0.4735 0.5935 -0.1171 11720TIP3 OH296668 7.376 12.152 3.225 -0.2006 -0.5365 0.3190 11720TIP3 H196669 7.290 12.112 3.218 -0.5561 0.4460 -1.6025 11720TIP3 H296670 7.402 0.001 3.134 1.2179 0.8287 0.9338 11721TIP3 OH296671 1.562 12.108 8.728 0.1758 -0.0960 0.3079 11721TIP3 H196672 1.636 12.156 8.767 0.9156 -0.9624 0.0222 11721TIP3 H296673 1.567 12.021 8.767 -0.4043 -0.3089 -0.0802 11722TIP3 OH296674 4.276 0.550 8.592 0.0283 -0.0704 0.4796 11722TIP3 H196675 4.223 0.621 8.557 -0.7444 -0.3015 1.1540 11722TIP3 H296676 4.287 0.490 8.519 -1.6335 -0.5854 0.6208 11723TIP3 OH296677 3.109 1.574 10.289 -0.4858 0.2151 0.2917 11723TIP3 H196678 3.069 1.503 10.239 -0.1310 -0.2211 0.6217 11723TIP3 H296679 3.070 1.566 10.377 1.6099 -1.3374 1.1544 11724TIP3 OH296680 8.083 4.768 8.873 -0.9683 -0.1077 -0.5905 11724TIP3 H196681 8.035 4.764 8.956 1.1027 1.9000 0.8232 11724TIP3 H296682 8.145 4.696 8.878 -1.2177 -0.3251 -0.6357 11725TIP3 OH296683 5.274 0.307 8.397 0.5032 -0.3802 -0.1576 11725TIP3 H196684 5.324 0.367 8.452 0.2524 -0.6991 0.4197 11725TIP3 H296685 5.185 0.341 8.400 0.4288 -0.5777 -0.1137 11726TIP3 OH296686 11.687 0.263 1.992 0.1325 0.6046 0.1310 11726TIP3 H196687 11.597 0.294 1.994 0.4943 1.6977 0.8165 11726TIP3 H296688 11.681 0.169 1.978 -1.0562 0.8650 -1.3396 11727TIP3 OH296689 12.022 6.656 10.766 -0.1892 0.5339 -0.4780 11727TIP3 H196690 11.988 6.576 10.808 0.1028 0.2459 -0.7795 11727TIP3 H296691 11.972 6.663 10.685 -1.9196 1.9911 0.6283 11728TIP3 OH296692 0.723 6.233 9.912 0.3315 -0.1316 0.4119 11728TIP3 H196693 0.636 6.214 9.946 0.5975 -0.0676 1.1603 11728TIP3 H296694 0.753 6.151 9.874 -1.2647 0.5923 -2.7252 11729TIP3 OH296695 6.211 6.245 2.179 0.3617 1.1352 0.3165 11729TIP3 H196696 6.300 6.257 2.146 0.6279 -0.5334 0.3406 11729TIP3 H296697 6.206 6.301 2.257 0.6752 2.8660 -0.8548 11730TIP3 OH296698 2.480 5.478 3.084 0.2962 0.3551 0.4043 11730TIP3 H196699 2.518 5.398 3.048 -0.8033 -0.5243 1.1424 11730TIP3 H296700 2.556 5.530 3.111 1.1067 0.5101 -1.9653 11731TIP3 OH296701 2.648 9.512 2.287 0.3103 -0.0672 0.0594 11731TIP3 H196702 2.739 9.498 2.260 -0.0788 -0.8163 -0.8921 11731TIP3 H296703 2.655 9.547 2.376 1.5450 0.4233 -0.2057 11732TIP3 OH296704 5.175 9.015 3.340 0.0980 0.5936 -0.3389 11732TIP3 H196705 5.258 8.981 3.372 -0.0037 1.9232 1.5417 11732TIP3 H296706 5.118 8.938 3.333 0.9602 -0.1001 0.1206 11733TIP3 OH296707 3.196 9.001 9.295 -0.4601 0.5492 -0.0863 11733TIP3 H196708 3.201 9.091 9.263 -1.3175 0.2579 -1.0988 11733TIP3 H296709 3.140 8.956 9.231 1.8596 -1.3041 -0.9511 11734TIP3 OH296710 2.551 6.770 9.693 -1.0954 0.4399 -0.2168 11734TIP3 H196711 2.550 6.828 9.770 -1.6896 -0.8189 0.7615 11734TIP3 H296712 2.473 6.716 9.702 -2.5745 1.9148 -3.0776 11735TIP3 OH296713 5.998 9.386 10.858 -0.4496 -0.1018 -0.6659 11735TIP3 H196714 5.980 9.461 10.802 0.1656 0.3557 -0.2665 11735TIP3 H296715 6.011 9.313 10.798 0.9562 0.5396 -1.1798 11736TIP3 OH296716 5.672 1.461 0.370 -0.5772 -0.1783 -0.1241 11736TIP3 H196717 5.763 1.486 0.351 -0.2419 -0.2643 1.2919 11736TIP3 H296718 5.644 1.412 0.292 0.1396 0.9734 -1.1463 11737TIP3 OH296719 10.852 2.316 10.098 -0.6121 -0.2332 -0.5128 11737TIP3 H196720 10.838 2.236 10.049 -3.1254 -0.4380 0.3866 11737TIP3 H296721 10.905 2.290 10.173 -0.7190 -0.8952 -0.6633 11738TIP3 OH296722 1.656 11.333 7.368 -0.1899 0.0511 0.4656 11738TIP3 H196723 1.611 11.354 7.450 0.4956 -1.2958 1.2299 11738TIP3 H296724 1.672 11.239 7.374 -0.6006 -0.1846 -1.4751 11739TIP3 OH296725 0.436 11.703 1.259 -0.1689 -0.7816 -0.0671 11739TIP3 H196726 0.370 11.751 1.310 -0.4731 1.3326 -2.2188 11739TIP3 H296727 0.497 11.669 1.324 -0.2152 2.1996 1.7582 11740TIP3 OH296728 5.428 10.974 2.423 0.2473 0.0414 0.2503 11740TIP3 H196729 5.434 11.059 2.466 1.8196 -0.6500 1.4870 11740TIP3 H296730 5.393 10.994 2.336 -1.7037 1.6324 1.3122 11741TIP3 OH296731 5.581 3.353 8.865 0.0013 -0.3786 0.1189 11741TIP3 H196732 5.636 3.281 8.835 -0.8889 -1.7856 1.6938 11741TIP3 H296733 5.501 3.311 8.897 -1.1187 1.4327 -0.1281 11742TIP3 OH296734 3.019 0.087 1.553 0.1134 0.8626 -0.0555 11742TIP3 H196735 3.114 0.102 1.551 0.0465 1.2531 -0.8184 11742TIP3 H296736 2.999 0.070 1.645 1.1992 -1.1112 -0.1251 11743TIP3 OH296737 5.651 11.462 1.245 0.3062 0.0287 0.2858 11743TIP3 H196738 5.699 11.450 1.327 -0.0163 -0.9343 0.3456 11743TIP3 H296739 5.559 11.452 1.268 0.2680 -1.5480 -0.3735 11744TIP3 OH296740 6.042 1.619 10.530 0.3344 0.5816 0.0610 11744TIP3 H196741 5.991 1.685 10.577 1.7686 1.1799 0.8610 11744TIP3 H296742 5.979 1.551 10.507 -0.7974 1.2604 1.0264 11745TIP3 OH296743 12.086 4.628 8.792 -0.0166 0.0292 -0.5982 11745TIP3 H196744 12.041 4.711 8.781 -0.7394 -0.2683 0.0796 11745TIP3 H296745 12.141 4.640 8.869 1.4150 0.5269 -1.6526 11746TIP3 OH296746 5.068 6.731 10.165 0.2574 -0.1774 -0.8593 11746TIP3 H196747 5.109 6.695 10.244 1.3671 0.9814 -0.8783 11746TIP3 H296748 5.006 6.663 10.137 1.4123 -1.5464 -0.2329 11747TIP3 OH296749 5.090 0.695 2.027 0.0493 -0.0978 -0.2202 11747TIP3 H196750 5.079 0.786 2.052 -2.1366 -0.8903 2.1392 11747TIP3 H296751 5.051 0.688 1.940 0.0766 1.1716 -0.3390 11748TIP3 OH296752 7.388 9.660 2.248 -0.2250 0.4841 0.5959 11748TIP3 H196753 7.446 9.590 2.221 1.0370 1.8709 -0.4645 11748TIP3 H296754 7.410 9.675 2.340 -1.2260 -1.1441 1.1303 11749TIP3 OH296755 1.397 12.044 2.966 -0.5797 -0.3438 0.1220 11749TIP3 H196756 1.451 11.974 3.001 -1.2349 -0.0927 1.6909 11749TIP3 H296757 1.401 12.113 3.032 -2.9910 -0.4150 0.4438 11750TIP3 OH296758 7.152 8.780 0.861 -0.4510 -0.4317 0.3010 11750TIP3 H196759 7.198 8.824 0.932 0.1450 -0.6549 0.0590 11750TIP3 H296760 7.166 8.687 0.877 -0.6609 -0.4951 0.1236 11751TIP3 OH296761 0.540 6.757 10.540 -0.1226 0.0364 -0.7647 11751TIP3 H196762 0.489 6.788 10.614 0.2079 1.1090 -0.9640 11751TIP3 H296763 0.476 6.714 10.483 -0.6617 0.6128 -0.6060 11752TIP3 OH296764 8.822 11.506 8.332 -0.2976 0.0101 0.3078 11752TIP3 H196765 8.783 11.593 8.346 0.3829 0.1610 1.4757 11752TIP3 H296766 8.785 11.452 8.402 1.0981 0.0036 1.0710 11753TIP3 OH296767 11.806 7.118 10.941 -0.6099 -0.4228 0.1569 11753TIP3 H196768 11.755 7.115 11.022 -0.4604 -2.2725 0.2231 11753TIP3 H296769 11.892 7.150 10.969 -0.7796 -0.3464 0.6036 11754TIP3 OH296770 8.360 3.529 1.019 0.9135 -0.6130 -0.2140 11754TIP3 H196771 8.319 3.460 1.071 0.5576 0.2863 0.7257 11754TIP3 H296772 8.306 3.607 1.035 2.5015 0.4044 0.4464 11755TIP3 OH296773 10.453 6.415 10.284 0.1975 -0.1535 0.3953 11755TIP3 H196774 10.471 6.321 10.279 0.3695 -0.1237 0.4530 11755TIP3 H296775 10.538 6.455 10.304 0.1983 0.0464 0.0118 11756TIP3 OH296776 10.822 5.006 0.988 -0.2689 -0.0857 0.0310 11756TIP3 H196777 10.728 4.992 0.980 -0.6037 0.8080 1.8071 11756TIP3 H296778 10.830 5.080 1.048 1.5532 1.0422 -1.5093 11757TIP3 OH296779 4.496 2.803 3.406 0.6395 -0.3661 -0.3624 11757TIP3 H196780 4.423 2.751 3.439 -0.5636 1.4639 -0.0366 11757TIP3 H296781 4.572 2.770 3.453 -0.3567 -0.6968 1.0788 11758TIP3 OH296782 8.734 2.044 1.378 -0.6655 0.0023 0.1608 11758TIP3 H196783 8.795 2.113 1.354 -1.0356 0.1744 -0.2953 11758TIP3 H296784 8.669 2.087 1.434 -0.1107 -0.2821 1.0423 11759TIP3 OH296785 5.257 9.348 8.082 0.2896 -0.0853 -0.1574 11759TIP3 H196786 5.218 9.266 8.111 0.1348 0.7319 2.2114 11759TIP3 H296787 5.263 9.341 7.987 -2.7210 -1.4983 -0.3453 11760TIP3 OH296788 4.084 11.470 0.378 -0.2205 -0.9103 0.3937 11760TIP3 H196789 4.168 11.425 0.372 -0.0702 -0.7818 1.3543 11760TIP3 H296790 4.087 11.536 0.308 0.2796 -1.2079 0.1287 11761TIP3 OH296791 8.687 10.746 9.807 -0.2378 -0.3865 0.5347 11761TIP3 H196792 8.598 10.775 9.826 -0.1640 -1.1525 2.1812 11761TIP3 H296793 8.675 10.666 9.756 -0.4559 0.1244 -0.2462 11762TIP3 OH296794 10.693 7.824 2.261 -0.5129 -0.6710 -0.1722 11762TIP3 H196795 10.748 7.895 2.295 0.2770 -0.8438 -1.0509 11762TIP3 H296796 10.616 7.825 2.317 0.6882 -0.8890 1.5781 11763TIP3 OH296797 0.852 2.568 0.616 0.3524 -0.7856 -0.0084 11763TIP3 H196798 0.757 2.561 0.626 0.6759 -2.5346 3.3447 11763TIP3 H296799 0.868 2.544 0.525 -2.4208 0.3070 -0.8888 11764TIP3 OH296800 9.869 11.144 1.068 -0.0462 -0.8022 -0.4821 11764TIP3 H196801 9.867 11.151 1.163 2.4907 -1.2675 -0.3136 11764TIP3 H296802 9.839 11.229 1.037 -1.7577 -0.9422 0.6759 11765TIP3 OH296803 7.319 2.746 10.724 0.0515 0.3575 -0.2014 11765TIP3 H196804 7.319 2.822 10.782 -0.7126 0.5627 -0.4618 11765TIP3 H296805 7.411 2.735 10.699 0.0856 1.5894 -0.6607 11766TIP3 OH296806 5.574 1.202 2.957 -0.2320 0.9648 -0.9901 11766TIP3 H196807 5.485 1.167 2.944 -1.4428 3.4242 0.0655 11766TIP3 H296808 5.571 1.290 2.920 1.4013 1.5327 0.1152 11767TIP3 OH296809 6.511 2.194 1.145 -0.3796 0.2305 0.2464 11767TIP3 H196810 6.421 2.169 1.167 -0.3335 -1.1501 -1.0144 11767TIP3 H296811 6.566 2.142 1.204 -0.3726 0.6156 0.5889 11768TIP3 OH296812 3.112 5.378 2.811 0.3611 0.3150 0.4651 11768TIP3 H196813 3.135 5.308 2.751 0.6089 -0.8275 1.8373 11768TIP3 H296814 3.042 5.341 2.866 -1.6462 2.1714 -0.6746 11769TIP3 OH296815 11.197 10.130 8.415 0.2413 0.1901 0.1671 11769TIP3 H196816 11.190 10.173 8.329 -0.4327 -0.5833 -0.1699 11769TIP3 H296817 11.287 10.097 8.418 -0.4825 -2.1004 -1.3720 11770TIP3 OH296818 6.325 5.590 3.169 -0.1053 0.5124 -0.7173 11770TIP3 H196819 6.246 5.644 3.161 -0.5868 -0.0894 -0.1830 11770TIP3 H296820 6.393 5.640 3.127 -0.2548 2.1335 0.8463 11771TIP3 OH296821 2.997 0.520 2.742 -0.5362 0.3009 0.0878 11771TIP3 H196822 3.079 0.474 2.726 0.4267 1.4795 1.3877 11771TIP3 H296823 2.935 0.451 2.765 0.8784 -0.3869 2.0894 11772TIP3 OH296824 3.061 1.217 0.112 -0.4803 0.2169 -0.0539 11772TIP3 H196825 3.148 1.256 0.109 -0.3489 -0.0094 0.6562 11772TIP3 H296826 3.023 1.237 0.027 0.2779 0.2913 -0.3823 11773TIP3 OH296827 0.853 11.627 1.156 -0.1708 -0.6108 -0.0430 11773TIP3 H196828 0.828 11.555 1.098 -0.5845 -1.0625 0.6702 11773TIP3 H296829 0.833 11.706 1.107 0.7731 -0.9640 -1.0487 11774TIP3 OH296830 11.124 1.053 0.151 0.5596 0.2523 -0.1046 11774TIP3 H196831 11.103 1.064 0.058 0.8193 -0.5955 -0.2739 11774TIP3 H296832 11.213 1.087 0.160 1.1899 -1.2118 -0.5311 11775TIP3 OH296833 5.573 7.994 0.439 -0.2351 0.3643 -0.6547 11775TIP3 H196834 5.568 7.944 0.520 -2.0407 0.5554 -0.6090 11775TIP3 H296835 5.611 8.078 0.465 -1.5143 0.7167 0.1679 11776TIP3 OH296836 11.923 5.292 6.488 0.2468 0.3899 0.1990 11776TIP3 H196837 11.873 5.280 6.569 0.2420 0.1156 0.1540 11776TIP3 H296838 11.856 5.301 6.420 0.2503 -1.7778 -0.1392 11777TIP3 OH296839 0.272 11.163 10.122 0.0673 -0.1250 0.4333 11777TIP3 H196840 0.253 11.224 10.193 0.3810 0.7864 -0.2436 11777TIP3 H296841 0.251 11.212 10.042 -1.1814 -1.4511 -0.0827 11778TIP3 OH296842 8.238 10.538 9.714 0.1452 0.0657 0.2842 11778TIP3 H196843 8.208 10.483 9.642 -2.9705 -0.1770 1.6142 11778TIP3 H296844 8.323 10.502 9.738 0.5027 -0.8806 -2.1754 11779TIP3 OH296845 10.579 3.865 2.451 0.0095 -0.8032 0.3005 11779TIP3 H196846 10.528 3.784 2.457 -3.0296 0.8969 -0.7213 11779TIP3 H296847 10.534 3.917 2.385 1.4547 2.0283 1.3909 11780TIP3 OH296848 7.912 11.552 10.458 0.3895 0.0056 -0.1444 11780TIP3 H196849 7.872 11.467 10.443 0.2650 0.4656 -2.7669 11780TIP3 H296850 7.841 11.615 10.446 -0.0735 0.5619 3.8618 11781TIP3 OH296851 4.133 8.434 1.877 -0.0843 -0.3731 -0.0917 11781TIP3 H196852 4.116 8.479 1.794 -1.4059 -0.2615 0.2172 11781TIP3 H296853 4.071 8.360 1.876 -1.2703 0.5384 1.4828 11782TIP3 OH296854 9.726 6.045 1.188 0.0090 0.2263 -0.1994 11782TIP3 H196855 9.813 6.082 1.201 -0.2528 0.7126 0.2222 11782TIP3 H296856 9.719 6.030 1.094 0.5188 0.2486 -0.2419 11783TIP3 OH296857 9.085 5.429 2.709 -1.3980 -0.5000 -0.3382 11783TIP3 H196858 9.135 5.463 2.635 -0.1368 -2.4919 -0.4905 11783TIP3 H296859 8.998 5.470 2.700 0.1951 3.4008 0.1778 11784TIP3 OH296860 1.317 6.721 0.181 0.1430 0.2293 0.0743 11784TIP3 H196861 1.348 6.708 0.092 2.1611 2.0366 0.4331 11784TIP3 H296862 1.393 6.754 0.229 -1.2703 0.7619 2.1024 11785TIP3 OH296863 2.729 7.724 7.022 0.1635 0.7390 -0.9961 11785TIP3 H196864 2.694 7.650 6.972 -0.5782 0.1435 0.3518 11785TIP3 H296865 2.779 7.775 6.957 2.4343 -1.9655 -1.5856 11786TIP3 OH296866 6.558 5.765 3.044 0.2932 0.4167 0.2464 11786TIP3 H196867 6.527 5.769 2.953 -0.6231 1.2114 0.5766 11786TIP3 H296868 6.574 5.856 3.068 -0.7391 0.3510 1.2880 11787TIP3 OH296869 2.516 8.575 3.113 -0.5225 -0.6220 -0.3054 11787TIP3 H196870 2.608 8.596 3.130 -0.3104 -0.3044 -1.7195 11787TIP3 H296871 2.469 8.653 3.142 -0.1841 -0.1319 -1.0429 11788TIP3 OH296872 10.726 12.071 8.143 -0.0084 0.5124 -0.0368 11788TIP3 H196873 10.683 12.142 8.096 2.2544 1.4009 -0.9181 11788TIP3 H296874 10.807 12.110 8.176 -0.4370 -0.7075 2.7038 11789TIP3 OH296875 10.609 3.699 0.655 0.1865 0.1375 -0.1665 11789TIP3 H196876 10.562 3.750 0.721 -3.2918 -1.3858 -1.2264 11789TIP3 H296877 10.670 3.644 0.705 0.1337 1.4308 1.4100 11790TIP3 OH296878 10.289 11.897 2.510 0.0147 -0.0847 -0.1423 11790TIP3 H196879 10.288 11.806 2.539 1.3208 -0.3241 -0.8024 11790TIP3 H296880 10.304 11.892 2.416 -0.2517 0.8069 -0.2418 11791TIP3 OH296881 8.382 0.102 8.927 -0.0667 -0.2006 0.2818 11791TIP3 H196882 8.348 0.016 8.951 -0.6820 0.3963 1.6279 11791TIP3 H296883 8.313 0.140 8.872 0.3970 -0.7199 -0.6834 11792TIP3 OH296884 8.843 9.693 1.298 -0.0549 0.1723 -0.5440 11792TIP3 H196885 8.785 9.674 1.371 1.7770 0.0897 0.9811 11792TIP3 H296886 8.850 9.610 1.251 -1.3965 0.2757 -0.9582 11793TIP3 OH296887 0.540 11.876 8.435 -0.0815 -0.1145 0.3178 11793TIP3 H196888 0.452 11.841 8.424 -0.0506 0.3990 -1.9564 11793TIP3 H296889 0.530 11.946 8.499 -1.4061 0.1861 -0.1943 11794TIP3 OH296890 11.867 1.475 0.421 -0.0742 0.0825 -0.1332 11794TIP3 H196891 11.831 1.397 0.465 1.7868 -1.8833 -1.8758 11794TIP3 H296892 11.951 1.490 0.464 -1.0065 2.1116 1.1405 11795TIP3 OH296893 7.666 1.331 4.029 0.2064 -0.1976 -0.0387 11795TIP3 H196894 7.646 1.421 4.057 -1.0459 -0.6364 0.5272 11795TIP3 H296895 7.595 1.307 3.971 1.1285 -0.4468 -1.0933 11796TIP3 OH296896 6.919 4.548 8.272 0.1288 -1.0575 -0.4519 11796TIP3 H196897 6.853 4.554 8.203 0.4431 1.2594 -0.6411 11796TIP3 H296898 6.896 4.619 8.332 1.6537 -1.0751 0.1947 11797TIP3 OH296899 0.708 8.026 2.296 -0.0606 0.2513 0.4406 11797TIP3 H196900 0.678 7.945 2.337 -0.9495 0.2601 -0.1708 11797TIP3 H296901 0.770 8.063 2.359 -2.8580 1.2963 2.7510 11798TIP3 OH296902 9.041 3.217 1.334 -0.6320 0.6194 0.3394 11798TIP3 H196903 8.959 3.194 1.377 -0.2021 0.7839 1.2775 11798TIP3 H296904 9.034 3.311 1.317 -0.3982 0.7549 0.9712 11799TIP3 OH296905 3.396 1.964 0.639 -0.0958 -0.3212 -0.2670 11799TIP3 H196906 3.322 2.025 0.644 1.1771 1.1538 2.5217 11799TIP3 H296907 3.355 1.877 0.644 -1.6685 0.4311 0.8236 11800TIP3 OH296908 2.809 3.090 9.746 -0.9449 0.0573 -0.0292 11800TIP3 H196909 2.723 3.094 9.787 -0.0704 -1.5202 2.1310 11800TIP3 H296910 2.869 3.123 9.812 0.0518 2.9901 -2.1525 11801TIP3 OH296911 4.210 6.077 1.176 -0.3427 -0.6934 -0.4065 11801TIP3 H196912 4.208 5.989 1.212 0.9884 0.3076 2.3504 11801TIP3 H296913 4.133 6.120 1.212 1.3302 0.5056 1.9855 11802TIP3 OH296914 10.993 10.092 3.815 -0.0471 0.4707 0.0344 11802TIP3 H196915 10.983 10.087 3.720 -1.0654 0.5222 0.1217 11802TIP3 H296916 10.955 10.010 3.847 0.2281 0.4861 0.3954 11803TIP3 OH296917 4.922 8.970 9.791 0.2065 -0.1016 -0.1639 11803TIP3 H196918 4.875 8.949 9.873 -1.1993 -0.0421 -0.9156 11803TIP3 H296919 5.007 8.928 9.801 0.6949 1.2143 1.9939 11804TIP3 OH296920 1.926 7.162 3.215 -0.2011 0.0958 0.9145 11804TIP3 H196921 1.865 7.092 3.190 -0.0549 0.0017 0.8150 11804TIP3 H296922 2.004 7.146 3.160 -0.0090 0.0949 1.1867 11805TIP3 OH296923 5.172 9.547 0.292 -0.0435 -0.0589 -0.0220 11805TIP3 H196924 5.267 9.543 0.301 0.0053 0.5896 -0.2177 11805TIP3 H296925 5.139 9.515 0.376 0.3730 1.4263 0.7353 11806TIP3 OH296926 9.280 8.025 2.401 -0.2783 0.1719 0.0038 11806TIP3 H196927 9.348 7.972 2.358 -0.9107 -0.6603 -0.0039 11806TIP3 H296928 9.247 8.082 2.331 1.5580 1.8313 0.3963 11807TIP3 OH296929 10.835 3.920 9.238 -0.0053 -0.0917 -0.0760 11807TIP3 H196930 10.791 3.966 9.167 0.2227 -0.2586 -0.3267 11807TIP3 H296931 10.803 3.830 9.231 1.0861 -0.4368 -0.8523 11808TIP3 OH296932 2.546 1.293 9.137 0.6209 -0.1840 0.2372 11808TIP3 H196933 2.488 1.270 9.065 0.3109 1.3879 -0.0533 11808TIP3 H296934 2.634 1.271 9.105 0.9169 3.6133 -2.1236 11809TIP3 OH296935 2.972 10.071 0.439 -0.0059 -0.2174 0.1538 11809TIP3 H196936 3.066 10.088 0.427 -0.0728 0.2507 0.2748 11809TIP3 H296937 2.928 10.142 0.394 -0.2882 0.1140 0.9354 11810TIP3 OH296938 10.181 10.537 1.005 0.1763 -0.8058 0.0323 11810TIP3 H196939 10.155 10.483 1.080 -0.7873 -1.4104 -0.7234 11810TIP3 H296940 10.169 10.481 0.929 0.3280 0.0807 -0.6660 11811TIP3 OH296941 2.530 5.229 1.357 0.7654 0.1000 -0.5230 11811TIP3 H196942 2.555 5.192 1.273 1.1666 0.7095 -0.6756 11811TIP3 H296943 2.613 5.256 1.397 0.5829 -0.2241 0.0858 11812TIP3 OH296944 1.462 3.917 10.980 -0.3337 0.1307 -0.6808 11812TIP3 H196945 1.495 3.828 10.987 0.3634 0.3745 -0.7910 11812TIP3 H296946 1.525 3.970 11.030 -0.6479 0.5821 -0.7523 11813TIP3 OH296947 1.525 5.832 0.570 -0.0070 0.1410 -0.2050 11813TIP3 H196948 1.547 5.915 0.528 0.6576 -0.1917 -0.5265 11813TIP3 H296949 1.517 5.853 0.663 0.7331 0.4568 -0.2111 11814TIP3 OH296950 1.952 6.276 2.883 0.1542 0.1353 0.1595 11814TIP3 H196951 1.878 6.218 2.866 -0.1089 0.1151 1.2664 11814TIP3 H296952 1.969 6.266 2.977 -0.8385 2.9055 0.7362 11815TIP3 OH296953 11.769 2.649 8.194 -0.4829 0.0146 -0.5363 11815TIP3 H196954 11.855 2.654 8.236 -0.0518 -0.8528 -1.2743 11815TIP3 H296955 11.773 2.712 8.122 -0.6187 0.2750 -0.3182 11816TIP3 OH296956 8.134 6.131 1.299 -0.0483 0.2242 0.3003 11816TIP3 H196957 8.070 6.201 1.314 0.3674 0.8421 -0.7427 11816TIP3 H296958 8.217 6.166 1.329 0.2504 0.3815 -0.6624 11817TIP3 OH296959 11.559 11.321 8.910 0.6487 0.1827 0.0656 11817TIP3 H196960 11.561 11.293 9.002 0.5167 -0.2812 -0.0711 11817TIP3 H296961 11.646 11.356 8.894 0.5590 0.5996 0.4716 11818TIP3 OH296962 4.492 11.561 0.524 0.1224 0.4950 0.3690 11818TIP3 H196963 4.568 11.585 0.470 -0.0341 2.1312 0.8047 11818TIP3 H296964 4.511 11.472 0.553 2.1086 0.9830 0.7878 11819TIP3 OH296965 8.979 2.486 8.330 0.4534 0.5568 -0.4256 11819TIP3 H196966 9.066 2.461 8.301 1.4292 2.5009 0.5572 11819TIP3 H296967 8.948 2.412 8.382 -0.1791 -1.7830 -3.8860 11820TIP3 OH296968 5.685 9.966 7.856 -0.3549 -0.6577 0.1370 11820TIP3 H196969 5.709 9.932 7.943 0.6682 0.1955 0.1995 11820TIP3 H296970 5.766 9.964 7.806 -1.0734 -1.8125 -1.0662 11821TIP3 OH296971 7.587 4.261 0.494 0.1566 -0.1364 -0.1059 11821TIP3 H196972 7.650 4.327 0.520 -3.3261 4.0935 -1.1844 11821TIP3 H296973 7.532 4.248 0.571 -0.9367 0.6126 -0.7250 11822TIP3 OH296974 8.240 5.272 9.964 0.4671 0.1038 -0.3011 11822TIP3 H196975 8.240 5.187 9.922 0.1791 -0.7964 1.4117 11822TIP3 H296976 8.191 5.329 9.904 -2.9447 -1.9369 0.2531 11823TIP3 OH296977 3.595 3.765 1.573 0.4494 0.2766 0.0636 11823TIP3 H196978 3.616 3.850 1.613 -0.9454 0.2860 0.8189 11823TIP3 H296979 3.547 3.718 1.641 -1.1374 -0.0929 -1.2582 11824TIP3 OH296980 10.070 1.374 9.802 -0.5115 -0.0954 -0.2732 11824TIP3 H196981 10.153 1.402 9.840 -0.1149 -2.2116 0.5508 11824TIP3 H296982 10.094 1.318 9.728 -1.0159 -2.8237 1.4629 11825TIP3 OH296983 10.166 1.349 7.901 -0.7899 0.4046 0.0473 11825TIP3 H196984 10.101 1.324 7.835 0.8452 -3.5406 -0.3317 11825TIP3 H296985 10.120 1.338 7.984 -0.9559 -1.4224 -0.2507 11826TIP3 OH296986 0.740 3.884 10.430 0.1545 -0.1375 -0.0204 11826TIP3 H196987 0.676 3.914 10.366 1.2112 -1.9848 -2.0604 11826TIP3 H296988 0.694 3.817 10.480 0.5266 -1.7787 -1.7719 11827TIP3 OH296989 3.000 2.955 8.095 -0.2183 0.0064 -0.1958 11827TIP3 H196990 3.033 3.038 8.062 3.5848 -1.0272 0.4624 11827TIP3 H296991 2.977 2.905 8.017 0.5325 0.5861 -0.8016 11828TIP3 OH296992 0.443 9.018 8.318 -0.5659 0.0043 -0.2895 11828TIP3 H196993 0.356 8.997 8.283 -0.3998 -0.1664 -0.6040 11828TIP3 H296994 0.445 8.976 8.404 -0.1040 -1.5948 -1.0579 11829TIP3 OH296995 2.783 11.132 1.479 -0.4791 -0.3316 -0.2160 11829TIP3 H196996 2.747 11.204 1.532 1.3247 -0.0566 0.7020 11829TIP3 H296997 2.844 11.175 1.419 2.9989 -1.1973 2.3578 11830TIP3 OH296998 8.577 6.631 1.805 -0.8661 -0.3215 -0.0556 11830TIP3 H196999 8.551 6.661 1.718 -1.2939 1.5793 0.6820 11830TIP3 H297000 8.634 6.700 1.839 0.4065 -1.6716 0.6725 11831TIP3 OH297001 6.541 11.052 9.109 0.3736 -0.4319 0.0982 11831TIP3 H197002 6.513 11.057 9.200 0.8955 -3.6010 0.5633 11831TIP3 H297003 6.516 11.136 9.071 1.2448 1.5260 3.4216 11832TIP3 OH297004 1.906 9.041 3.524 -0.1490 -0.5610 -0.4121 11832TIP3 H197005 1.937 9.125 3.558 -1.5611 -0.5682 1.0441 11832TIP3 H297006 1.825 9.062 3.477 -0.4405 -1.0755 -0.1518 11833TIP3 OH297007 1.154 11.603 8.451 0.0122 0.6396 -0.2650 11833TIP3 H197008 1.115 11.519 8.429 -0.4472 1.1610 -1.5593 11833TIP3 H297009 1.245 11.583 8.474 0.0140 -0.1562 -0.9507 11834TIP3 OH297010 0.398 11.594 8.627 0.1286 -0.3230 -0.4552 11834TIP3 H197011 0.306 11.597 8.600 -0.2420 -1.3083 0.6315 11834TIP3 H297012 0.412 11.675 8.676 -0.5885 -0.8684 0.6703 11835TIP3 OH297013 8.194 6.670 10.549 0.2361 0.9670 -0.3936 11835TIP3 H197014 8.157 6.756 10.530 -2.3978 0.3907 1.5576 11835TIP3 H297015 8.280 6.688 10.588 2.2649 2.3705 -4.9013 11836TIP3 OH297016 3.627 11.577 7.468 0.9088 -0.1689 0.1543 11836TIP3 H197017 3.541 11.564 7.507 0.4555 0.8873 -0.4313 11836TIP3 H297018 3.641 11.500 7.413 -0.0709 0.0688 -0.4468 11837TIP3 OH297019 2.535 10.426 0.889 -0.0840 -0.3174 -0.1778 11837TIP3 H197020 2.580 10.426 0.974 0.4514 -0.1422 -0.4536 11837TIP3 H297021 2.599 10.465 0.829 -0.5094 -0.3210 -0.6340 11838TIP3 OH297022 1.145 5.264 7.862 0.0404 0.7357 -0.0248 11838TIP3 H197023 1.138 5.257 7.958 3.5269 0.6860 0.3635 11838TIP3 H297024 1.164 5.356 7.847 1.7310 0.3572 -0.3895 11839TIP3 OH297025 9.548 8.139 9.264 -0.2009 -0.1964 -0.0925 11839TIP3 H197026 9.547 8.175 9.352 -2.2018 3.1139 -1.2988 11839TIP3 H297027 9.462 8.098 9.254 -0.2305 0.0224 -0.7365 11840TIP3 OH297028 3.766 11.849 0.148 -0.1033 -0.7433 -0.0939 11840TIP3 H197029 3.713 11.786 0.100 -0.9772 0.0098 -0.1352 11840TIP3 H297030 3.719 11.932 0.140 0.0168 -0.4720 1.5968 11841TIP3 OH297031 5.228 2.903 9.924 -0.6455 -0.6772 -0.0966 11841TIP3 H197032 5.308 2.941 9.961 -1.0996 -1.5302 1.8675 11841TIP3 H297033 5.213 2.953 9.844 1.2277 0.2543 0.0763 11842TIP3 OH297034 1.579 10.408 10.377 -0.1760 -0.5408 0.3006 11842TIP3 H197035 1.656 10.460 10.358 -1.4314 1.2158 -0.1933 11842TIP3 H297036 1.611 10.336 10.432 1.6388 0.6605 0.8811 11843TIP3 OH297037 6.107 0.981 1.230 -0.1060 0.2893 -0.1957 11843TIP3 H197038 6.129 0.909 1.170 0.9274 0.0913 0.3943 11843TIP3 H297039 6.070 0.938 1.307 1.5674 0.2583 0.6383 11844TIP3 OH297040 0.927 3.320 10.925 0.4134 0.0933 -0.6068 11844TIP3 H197041 0.848 3.365 10.893 0.2287 -0.2601 -0.6461 11844TIP3 H297042 0.973 3.387 10.975 -0.6977 -0.1073 0.7517 11845TIP3 OH297043 11.379 5.828 10.824 0.1999 0.4073 -0.3258 11845TIP3 H197044 11.353 5.739 10.801 1.2476 -0.0303 0.1097 11845TIP3 H297045 11.320 5.852 10.896 1.8784 -1.1537 1.7104 11846TIP3 OH297046 1.522 7.670 1.170 -0.1992 -0.4198 -0.0633 11846TIP3 H197047 1.588 7.739 1.169 -0.4156 -0.1591 1.4295 11846TIP3 H297048 1.561 7.598 1.120 1.0549 -0.1287 0.4715 11847TIP3 OH297049 8.863 1.529 2.704 -0.1604 -0.2519 0.0895 11847TIP3 H197050 8.790 1.559 2.649 0.6197 -0.0264 -0.8542 11847TIP3 H297051 8.838 1.554 2.793 -1.2563 -0.2306 -0.2086 11848TIP3 OH297052 10.764 3.844 2.076 0.4394 0.4363 0.0277 11848TIP3 H197053 10.682 3.799 2.058 1.7531 -1.8957 -0.5640 11848TIP3 H297054 10.761 3.923 2.023 -1.0791 -0.0105 -0.5878 11849TIP3 OH297055 2.902 2.865 8.466 -0.5649 -0.5809 -0.0479 11849TIP3 H197056 2.864 2.784 8.500 0.4540 -1.6716 -1.3746 11849TIP3 H297057 2.983 2.837 8.423 0.3224 1.2855 0.3094 11850TIP3 OH297058 5.192 2.798 10.620 0.1112 0.1349 0.0582 11850TIP3 H197059 5.120 2.736 10.620 -1.1478 1.5267 -1.2475 11850TIP3 H297060 5.218 2.805 10.712 -1.6940 -0.0870 0.6202 11851TIP3 OH297061 3.648 12.030 10.645 0.2709 0.0208 0.2443 11851TIP3 H197062 3.621 12.090 10.714 0.5858 -1.0048 1.2947 11851TIP3 H297063 3.568 12.012 10.596 0.2691 1.6588 -0.4085 11852TIP3 OH297064 11.685 3.958 2.211 -0.2954 0.7941 0.1044 11852TIP3 H197065 11.647 3.874 2.187 -0.4995 -0.2192 3.4597 11852TIP3 H297066 11.778 3.950 2.189 -0.6490 0.4605 -1.3514 11853TIP3 OH297067 2.021 2.025 7.702 0.0652 -0.7200 0.4464 11853TIP3 H197068 2.038 2.071 7.619 -0.5149 1.8621 1.6487 11853TIP3 H297069 1.927 2.006 7.700 -0.1732 0.3275 0.9245 11854TIP3 OH297070 6.992 9.457 6.993 0.6734 -0.3109 0.4099 11854TIP3 H197071 6.910 9.452 6.944 0.6859 -2.9027 0.5022 11854TIP3 H297072 7.006 9.551 7.008 -1.9248 0.2439 -0.1473 11855TIP3 OH297073 1.458 1.837 9.254 -0.3907 0.2519 -0.5164 11855TIP3 H197074 1.524 1.902 9.277 -1.0273 0.6311 0.2885 11855TIP3 H297075 1.507 1.767 9.211 1.1649 -1.1929 3.2362 11856TIP3 OH297076 10.509 7.653 10.850 0.5578 0.3187 0.0580 11856TIP3 H197077 10.546 7.738 10.825 0.5721 1.0290 2.2511 11856TIP3 H297078 10.414 7.666 10.845 0.4782 -0.6160 -2.7548 11857TIP3 OH297079 8.028 5.443 3.864 -0.0224 0.2068 -0.1036 11857TIP3 H197080 7.978 5.426 3.785 0.4634 0.0947 -0.3872 11857TIP3 H297081 8.110 5.482 3.833 -0.5792 1.9145 0.4399 11858TIP3 OH297082 7.951 2.396 2.523 0.4066 0.1050 -0.2663 11858TIP3 H197083 8.033 2.355 2.551 -0.3298 -2.8350 -1.9918 11858TIP3 H297084 7.890 2.380 2.595 0.8154 0.5906 0.1994 11859TIP3 OH297085 0.385 11.148 0.236 -0.1652 0.3800 -0.2874 11859TIP3 H197086 0.353 11.111 0.153 -1.6651 -0.1836 0.4997 11859TIP3 H297087 0.306 11.181 0.279 0.6150 0.8480 0.8387 11860TIP3 OH297088 11.047 7.870 8.165 0.2512 -0.0074 -0.5004 11860TIP3 H197089 11.138 7.878 8.191 -0.1667 1.9397 0.5889 11860TIP3 H297090 11.007 7.953 8.193 -2.5005 -1.8963 1.7724 11861TIP3 OH297091 5.614 7.376 10.478 -0.3381 0.3603 0.1561 11861TIP3 H197092 5.691 7.402 10.529 -1.0057 -0.1753 1.4747 11861TIP3 H297093 5.567 7.459 10.464 -0.4032 0.4524 0.8589 11862TIP3 OH297094 3.412 8.096 6.985 1.0746 -0.0195 -0.0603 11862TIP3 H197095 3.461 8.173 7.012 0.3031 0.1854 0.8290 11862TIP3 H297096 3.343 8.087 7.051 1.4658 -1.7879 0.1625 11863TIP3 OH297097 0.214 3.885 0.342 0.1255 0.0652 0.1007 11863TIP3 H197098 0.235 3.804 0.388 0.6203 -0.2957 -0.7424 11863TIP3 H297099 0.118 3.892 0.347 0.1761 0.1069 1.2802 11864TIP3 OH297100 4.759 0.522 0.845 -0.3620 -0.7849 -0.0701 11864TIP3 H197101 4.743 0.433 0.816 -0.0562 -0.5188 -1.0966 11864TIP3 H297102 4.794 0.513 0.933 -0.1861 -1.6822 -0.2244 11865TIP3 OH297103 8.199 4.586 7.892 0.2686 -0.3427 0.5804 11865TIP3 H197104 8.145 4.661 7.865 -1.7572 -1.6647 0.7064 11865TIP3 H297105 8.286 4.604 7.856 -0.2360 1.8878 0.3243 11866TIP3 OH297106 11.335 8.969 9.108 0.5576 0.7102 0.0753 11866TIP3 H197107 11.408 8.906 9.104 -0.4618 -0.6012 1.1522 11866TIP3 H297108 11.300 8.969 9.019 1.5031 0.9299 -0.3163 11867TIP3 OH297109 6.499 3.614 1.875 0.0949 -0.4669 0.2721 11867TIP3 H197110 6.486 3.673 1.949 -1.5868 -1.5246 0.8691 11867TIP3 H297111 6.594 3.601 1.871 0.2531 -0.1051 2.0303 11868TIP3 OH297112 0.880 7.185 0.805 -0.0965 -0.3471 -0.4203 11868TIP3 H197113 0.876 7.090 0.815 -2.7610 -0.2682 -0.0986 11868TIP3 H297114 0.946 7.213 0.869 1.9058 -2.0443 -1.6267 11869TIP3 OH297115 2.679 11.960 7.203 0.3283 0.1242 -0.1473 11869TIP3 H197116 2.745 11.988 7.139 -0.2582 2.6401 0.2373 11869TIP3 H297117 2.618 11.907 7.153 1.5497 -0.5764 -0.9526 11870TIP3 OH297118 10.610 0.006 8.641 0.3590 -0.0406 -0.1121 11870TIP3 H197119 10.569 12.130 8.716 0.1319 -0.1650 -0.3100 11870TIP3 H297120 10.635 12.103 8.582 0.8821 0.0317 0.0146 11871TIP3 OH297121 3.298 9.310 2.623 0.0718 0.1230 0.1674 11871TIP3 H197122 3.235 9.304 2.695 0.1618 0.1557 0.2489 11871TIP3 H297123 3.301 9.403 2.602 1.3429 0.3607 1.2785 11872TIP3 OH297124 7.458 5.383 9.317 -0.3295 0.3843 0.1712 11872TIP3 H197125 7.422 5.450 9.259 -0.2204 -0.8871 -1.4512 11872TIP3 H297126 7.550 5.407 9.329 -0.2145 0.3733 -0.6503 11873TIP3 OH297127 9.768 11.287 8.487 -0.6982 -0.0639 0.4013 11873TIP3 H197128 9.710 11.282 8.563 -1.6709 1.2708 -0.2004 11873TIP3 H297129 9.856 11.278 8.523 -1.2308 -2.9833 1.2466 11874TIP3 OH297130 9.054 5.719 1.957 0.1757 0.1048 -0.2352 11874TIP3 H197131 8.997 5.794 1.939 0.0760 -0.0539 -0.6024 11874TIP3 H297132 9.108 5.711 1.879 -2.3416 -2.4762 -1.9464 11875TIP3 OH297133 1.882 3.218 2.093 0.3323 0.4069 0.3431 11875TIP3 H197134 1.852 3.170 2.171 -0.2071 0.4147 0.1441 11875TIP3 H297135 1.822 3.292 2.086 -0.0124 0.0694 -0.4254 11876TIP3 OH297136 5.444 5.085 10.935 -0.0364 0.0681 0.1030 11876TIP3 H197137 5.424 5.162 10.988 0.7338 -0.8196 1.7847 11876TIP3 H297138 5.363 5.034 10.936 -0.2460 0.3932 -0.1839 11877TIP3 OH297139 5.578 0.137 10.364 -0.2103 0.5738 0.2741 11877TIP3 H197140 5.649 0.076 10.381 -1.1309 -0.9512 -1.0359 11877TIP3 H297141 5.621 0.216 10.331 0.9434 0.1956 0.8433 11878TIP3 OH297142 5.689 9.414 8.451 0.1573 0.0141 0.3106 11878TIP3 H197143 5.662 9.474 8.521 -0.2106 -0.5923 0.6987 11878TIP3 H297144 5.644 9.446 8.373 0.7140 0.8038 0.2992 11879TIP3 OH297145 2.086 5.967 0.499 -0.2749 -0.0199 0.3586 11879TIP3 H197146 2.118 5.942 0.585 0.1931 0.2185 0.2635 11879TIP3 H297147 2.112 6.059 0.489 1.4134 -0.5619 -0.7879 11880TIP3 OH297148 6.180 12.081 0.971 -0.4145 0.1182 -0.1328 11880TIP3 H197149 6.176 12.009 1.034 -2.0620 1.2801 1.1835 11880TIP3 H297150 6.110 12.061 0.909 -0.0034 -0.0813 -0.5338 11881TIP3 OH297151 2.924 9.952 8.930 0.2511 -0.4100 -0.2037 11881TIP3 H197152 2.965 9.941 9.016 -1.2889 -0.0870 0.6063 11881TIP3 H297153 2.879 9.869 8.914 2.9616 -1.6839 -2.1539 11882TIP3 OH297154 10.645 2.016 10.169 0.3779 0.1171 0.1546 11882TIP3 H197155 10.664 1.927 10.200 -0.5733 -0.7057 -1.5023 11882TIP3 H297156 10.718 2.037 10.111 0.1685 0.0860 -0.1181 11883TIP3 OH297157 9.448 2.823 10.007 0.3728 -0.0892 -0.0993 11883TIP3 H197158 9.397 2.829 10.087 1.4350 0.7147 0.5395 11883TIP3 H297159 9.458 2.728 9.992 1.3985 -0.2766 1.5509 11884TIP3 OH297160 0.688 3.126 9.267 -0.1584 0.6040 0.7550 11884TIP3 H197161 0.658 3.217 9.275 3.4115 1.9573 0.4424 11884TIP3 H297162 0.714 3.102 9.356 0.2625 0.4213 0.5842 11885TIP3 OH297163 3.122 8.972 10.076 1.1048 0.5126 -0.1429 11885TIP3 H197164 3.097 8.925 10.156 0.5273 0.0532 -0.5834 11885TIP3 H297165 3.052 9.036 10.063 0.4052 -0.4126 -1.0851 11886TIP3 OH297166 3.302 2.195 4.048 -0.3244 0.2705 -0.2437 11886TIP3 H197167 3.229 2.195 3.986 -0.5599 0.6054 0.0283 11886TIP3 H297168 3.340 2.107 4.041 -1.6963 -0.4322 0.7199 11887TIP3 OH297169 10.387 9.378 2.175 -0.5645 -0.1072 0.1879 11887TIP3 H197170 10.349 9.335 2.099 0.0363 0.8123 -0.6626 11887TIP3 H297171 10.397 9.308 2.240 0.2807 -1.2462 -1.1013 11888TIP3 OH297172 2.862 9.454 1.444 0.4224 -0.1318 -0.0277 11888TIP3 H197173 2.897 9.415 1.364 -0.2757 -1.2745 0.1888 11888TIP3 H297174 2.768 9.436 1.439 0.3062 0.2133 0.8134 11889TIP3 OH297175 8.463 8.068 2.107 0.1905 -0.5423 0.0131 11889TIP3 H197176 8.423 8.057 2.193 -0.8960 -1.4626 -0.5773 11889TIP3 H297177 8.455 8.161 2.087 0.0818 -0.3997 0.7270 11890TIP3 OH297178 8.975 10.322 3.193 -0.1270 -0.2987 -0.0425 11890TIP3 H197179 8.986 10.243 3.245 0.6318 0.6637 1.3325 11890TIP3 H297180 9.027 10.388 3.239 0.4025 0.6600 -1.9238 11891TIP3 OH297181 3.171 0.599 8.177 0.1296 0.1410 -0.2847 11891TIP3 H197182 3.160 0.694 8.178 1.4466 0.3303 -0.8965 11891TIP3 H297183 3.116 0.569 8.105 -0.8130 0.3452 0.3303 11892TIP3 OH297184 9.162 5.124 9.738 -0.2685 0.4091 -0.0717 11892TIP3 H197185 9.156 5.094 9.828 0.3407 -0.3042 -0.2609 11892TIP3 H297186 9.249 5.163 9.732 -0.3892 0.6482 -0.2955 11893TIP3 OH297187 3.353 10.923 9.247 0.3847 0.0335 0.0924 11893TIP3 H197188 3.276 10.890 9.202 1.1311 -1.7340 0.0007 11893TIP3 H297189 3.325 11.004 9.290 -1.5870 -0.7400 0.3341 11894TIP3 OH297190 2.987 2.546 2.652 -0.0088 0.2717 -0.6586 11894TIP3 H197191 2.957 2.612 2.590 1.8203 2.4592 0.6170 11894TIP3 H297192 2.986 2.464 2.603 -2.0064 1.2800 -2.4453 11895TIP3 OH297193 3.786 10.878 2.976 0.1553 0.0057 0.1641 11895TIP3 H197194 3.796 10.914 2.887 -1.7132 0.0576 -0.0658 11895TIP3 H297195 3.822 10.946 3.033 1.8914 -0.2574 -0.5500 11896TIP3 OH297196 4.011 11.218 8.973 0.5323 0.0400 -0.5633 11896TIP3 H197197 4.029 11.279 8.902 1.7532 -0.0322 -0.3398 11896TIP3 H297198 4.046 11.134 8.942 0.1669 -0.2120 -0.2910 11897TIP3 OH297199 9.276 2.608 10.497 0.0459 -0.0029 0.0032 11897TIP3 H197200 9.303 2.557 10.421 1.2234 -0.7159 0.8724 11897TIP3 H297201 9.229 2.545 10.553 -0.1738 0.3391 0.2098 11898TIP3 OH297202 10.729 2.716 8.328 -0.2120 -0.3499 0.5167 11898TIP3 H197203 10.662 2.774 8.364 -0.0634 0.4727 -0.4797 11898TIP3 H297204 10.680 2.643 8.289 -0.4225 -0.6696 1.3703 11899TIP3 OH297205 0.356 0.143 1.504 0.5909 0.0099 -0.4864 11899TIP3 H197206 0.359 0.048 1.510 0.0277 -0.0786 -1.4208 11899TIP3 H297207 0.342 0.173 1.593 -0.4655 -0.8422 -0.3583 11900TIP3 OH297208 6.031 10.583 2.291 -0.2220 0.2460 0.0869 11900TIP3 H197209 5.957 10.614 2.343 -0.8868 -2.5071 0.9429 11900TIP3 H297210 6.020 10.488 2.289 3.0754 -0.2216 -0.1408 11901TIP3 OH297211 8.487 4.674 9.172 0.4709 -0.1762 0.0647 11901TIP3 H197212 8.493 4.614 9.097 0.0259 -0.4006 0.2031 11901TIP3 H297213 8.512 4.621 9.247 -1.1955 -0.5854 0.3747 11902TIP3 OH297214 0.909 5.519 7.720 0.1504 -0.7115 0.6495 11902TIP3 H197215 0.991 5.499 7.674 0.9386 2.9761 0.1669 11902TIP3 H297216 0.935 5.530 7.811 0.0967 -0.0834 0.5904 11903TIP3 OH297217 7.992 1.343 0.841 0.2969 0.0084 -0.1348 11903TIP3 H197218 8.057 1.383 0.783 1.3093 -1.9428 -0.4465 11903TIP3 H297219 7.909 1.353 0.794 0.0135 3.6155 0.8155 11904TIP3 OH297220 9.476 11.955 1.341 -0.4447 -0.0821 -0.5016 11904TIP3 H197221 9.569 11.967 1.326 -0.1668 0.3965 1.3046 11904TIP3 H297222 9.441 11.926 1.257 1.2383 0.1947 -1.3386 11905TIP3 OH297223 11.312 5.159 11.053 0.3320 0.5389 -0.2956 11905TIP3 H197224 11.348 5.075 11.024 -0.7735 -0.2353 0.5004 11905TIP3 H297225 11.360 5.179 0.065 -0.3889 -0.0814 0.3118 11906TIP3 OH297226 3.626 2.349 3.287 0.2856 -0.6535 0.0607 11906TIP3 H197227 3.638 2.310 3.201 -0.9000 1.6263 -1.2173 11906TIP3 H297228 3.576 2.284 3.336 1.0797 -2.0382 -0.8969 11907TIP3 OH297229 6.258 1.372 1.026 0.0662 -0.4621 -0.0718 11907TIP3 H197230 6.200 1.410 1.092 -0.7487 1.2410 -1.6660 11907TIP3 H297231 6.333 1.431 1.022 0.1421 -0.5839 -0.5987 11908TIP3 OH297232 0.005 4.737 7.999 -0.6712 0.0829 0.1316 11908TIP3 H197233 0.041 4.826 8.001 -1.1844 0.2793 0.8348 11908TIP3 H297234 12.114 4.733 8.074 -0.8711 -0.7637 -0.0622 11909TIP3 OH297235 8.901 1.020 9.239 -0.1036 -0.2712 -0.1498 11909TIP3 H197236 8.906 0.936 9.193 1.2402 -0.0148 -0.4972 11909TIP3 H297237 8.974 1.071 9.205 0.8334 0.0190 2.0736 11910TIP3 OH297238 7.000 2.042 10.812 -0.4023 0.6839 -0.7729 11910TIP3 H197239 7.048 2.125 10.801 0.2980 0.0988 -2.4957 11910TIP3 H297240 6.909 2.069 10.820 -0.3057 1.6396 -2.2893 11911TIP3 OH297241 2.486 10.422 1.190 -0.1879 -0.0877 0.7393 11911TIP3 H197242 2.508 10.515 1.185 -0.5101 -0.0667 -1.2937 11911TIP3 H297243 2.390 10.419 1.188 -0.2186 -0.4536 1.8357 11912TIP3 OH297244 1.199 8.813 2.378 -0.1709 0.4706 0.7662 11912TIP3 H197245 1.239 8.898 2.397 -0.0509 0.3950 0.8595 11912TIP3 H297246 1.231 8.790 2.291 -0.8340 0.8811 0.4127 11913TIP3 OH297247 0.327 0.804 0.037 0.2458 -0.4682 0.3133 11913TIP3 H197248 0.239 0.823 0.005 0.3860 -3.1061 -1.9395 11913TIP3 H297249 0.385 0.829 11.032 1.1474 -1.0095 0.8296 11914TIP3 OH297250 11.626 6.398 2.522 1.0413 -0.0896 -0.1520 11914TIP3 H197251 11.713 6.380 2.486 -0.2401 -3.0531 -2.1814 11914TIP3 H297252 11.568 6.402 2.446 -0.6001 2.3878 1.0976 11915TIP3 OH297253 3.671 4.541 2.038 0.0507 -0.2805 -0.1448 11915TIP3 H197254 3.656 4.496 1.955 0.7881 0.0183 -0.4523 11915TIP3 H297255 3.597 4.517 2.093 -0.5213 -0.3657 -0.9431 11916TIP3 OH297256 2.529 2.197 0.201 -0.1383 0.0619 -0.2455 11916TIP3 H197257 2.465 2.126 0.203 0.0983 -0.1366 0.9835 11916TIP3 H297258 2.552 2.212 0.293 -0.9147 2.3825 -0.3431 11917TIP3 OH297259 5.423 5.969 10.637 -0.1556 -0.7514 -0.5998 11917TIP3 H197260 5.331 5.991 10.646 0.1066 -0.2894 1.2115 11917TIP3 H297261 5.470 6.049 10.657 0.7059 -1.8537 2.2214 11918TIP3 OH297262 3.906 6.683 0.072 -0.0639 0.5142 0.1974 11918TIP3 H197263 3.956 6.660 0.150 0.3506 0.7352 -0.0015 11918TIP3 H297264 3.862 6.765 0.096 -2.0124 -0.7260 1.1180 11919TIP3 OH297265 11.262 3.374 1.699 0.1758 -0.2461 -0.1553 11919TIP3 H197266 11.218 3.318 1.635 0.6649 0.0189 -0.7464 11919TIP3 H297267 11.316 3.314 1.751 -1.6364 -0.7139 1.2733 11920TIP3 OH297268 12.064 7.477 0.112 -0.6292 0.4111 0.1757 11920TIP3 H197269 12.052 7.533 0.189 -0.5083 1.4020 -0.5202 11920TIP3 H297270 12.086 7.537 0.041 -1.3424 -0.4375 -0.7864 11921TIP3 OH297271 0.300 11.810 0.962 -0.7305 -0.1056 0.0206 11921TIP3 H197272 0.378 11.780 0.914 -0.1375 -0.3592 1.1115 11921TIP3 H297273 0.235 11.741 0.948 -0.3404 -0.4969 0.1192 11922TIP3 OH297274 1.080 6.891 8.250 0.4808 -0.5893 -1.7005 11922TIP3 H197275 1.028 6.877 8.330 1.4239 -0.6120 -1.0698 11922TIP3 H297276 1.120 6.806 8.233 1.7038 -0.1500 -1.1430 11923TIP3 OH297277 8.031 3.507 1.579 -0.4556 0.1239 -0.4901 11923TIP3 H197278 8.047 3.600 1.590 0.2051 -0.1333 0.9184 11923TIP3 H297279 8.036 3.493 1.484 1.6383 1.1469 -0.5876 11924TIP3 OH297280 3.657 11.712 9.249 0.2886 -0.3822 -0.7511 11924TIP3 H197281 3.561 11.708 9.245 0.2369 0.7432 -1.0608 11924TIP3 H297282 3.682 11.640 9.307 -0.9393 0.9847 1.6381 11925TIP3 OH297283 10.216 6.888 10.961 0.4177 -0.2096 -0.3193 11925TIP3 H197284 10.181 6.825 10.898 -1.2696 -1.6218 1.8939 11925TIP3 H297285 10.311 6.876 10.956 0.3950 0.1919 -2.9820 11926TIP3 OH297286 3.609 10.179 8.570 0.2143 -0.3772 -0.0967 11926TIP3 H197287 3.570 10.228 8.497 0.1850 1.1950 0.9268 11926TIP3 H297288 3.665 10.114 8.528 -1.2536 -0.7621 -1.5513 11927TIP3 OH297289 9.620 1.170 10.158 -0.1921 -0.3410 -0.3037 11927TIP3 H197290 9.695 1.228 10.165 -0.7774 0.4439 -0.3931 11927TIP3 H297291 9.637 1.117 10.080 0.2157 -0.0990 -0.3824 11928TIP3 OH297292 5.179 8.353 8.127 0.2431 0.3717 -0.1908 11928TIP3 H197293 5.258 8.406 8.142 -1.1073 2.7657 -1.0044 11928TIP3 H297294 5.113 8.391 8.184 -0.7791 -0.5071 -0.7478 11929TIP3 OH297295 2.940 1.804 10.196 -0.2839 0.0182 0.0406 11929TIP3 H197296 3.008 1.750 10.237 -1.5332 -2.3492 -0.8385 11929TIP3 H297297 2.873 1.813 10.264 0.8948 2.6275 1.0225 11930TIP3 OH297298 2.801 0.509 2.284 -0.4309 0.1408 -0.4494 11930TIP3 H197299 2.776 0.599 2.303 0.6699 0.5668 -0.9549 11930TIP3 H297300 2.891 0.502 2.315 -0.2791 -0.5899 -1.0319 11931TIP3 OH297301 10.047 3.023 0.888 0.1698 -0.2883 0.3023 11931TIP3 H197302 10.143 3.023 0.891 0.1575 -1.0354 0.8355 11931TIP3 H297303 10.021 3.085 0.957 0.2674 0.3481 -0.2198 11932TIP3 OH297304 6.815 1.363 10.554 0.3788 -0.1528 -0.1977 11932TIP3 H197305 6.902 1.387 10.585 0.0519 -1.6176 2.0607 11932TIP3 H297306 6.757 1.428 10.593 0.1615 -0.9824 0.9178 11933TIP3 OH297307 1.889 11.754 10.841 -0.0558 -0.2769 -0.2115 11933TIP3 H197308 1.823 11.794 10.783 -1.3608 0.9030 1.9325 11933TIP3 H297309 1.967 11.808 10.829 -1.1429 1.6794 1.0404 11934TIP3 OH297310 5.608 5.519 7.473 -0.9440 0.3226 -0.1249 11934TIP3 H197311 5.666 5.495 7.545 -1.9930 0.1958 0.6889 11934TIP3 H297312 5.646 5.475 7.397 -0.9626 -1.2181 0.7209 11935TIP3 OH297313 5.804 4.277 9.473 -0.4971 0.7036 -0.2935 11935TIP3 H197314 5.897 4.294 9.484 -0.4228 1.0586 -1.3605 11935TIP3 H297315 5.799 4.223 9.394 -1.1052 -0.3611 0.4437 11936TIP3 OH297316 3.921 4.463 0.687 0.1145 0.3009 -0.5293 11936TIP3 H197317 3.918 4.452 0.782 0.8039 -0.9178 -0.6306 11936TIP3 H297318 3.991 4.527 0.673 0.0342 0.4593 -0.2231 11937TIP3 OH297319 5.314 4.601 10.655 0.3775 -0.1549 0.0236 11937TIP3 H197320 5.287 4.527 10.601 0.8497 -0.3975 0.1144 11937TIP3 H297321 5.247 4.607 10.723 -0.0436 -0.0513 -0.3886 11938TIP3 OH297322 11.661 5.906 8.053 0.4150 -0.2931 0.3115 11938TIP3 H197323 11.638 5.981 7.999 0.6329 0.9340 1.8614 11938TIP3 H297324 11.744 5.875 8.016 0.3219 0.2133 -0.3430 11939TIP3 OH297325 7.171 1.822 9.922 0.0254 0.0412 -1.2944 11939TIP3 H197326 7.262 1.823 9.951 -0.0342 0.3727 -1.1078 11939TIP3 H297327 7.142 1.913 9.931 -0.8031 -0.3169 0.1753 11940TIP3 OH297328 5.936 3.595 1.992 0.0807 -0.2953 0.4589 11940TIP3 H197329 5.994 3.603 2.068 0.5243 -0.4075 0.1258 11940TIP3 H297330 5.963 3.515 1.948 -1.8538 -1.6593 1.6057 11941TIP3 OH297331 1.538 2.235 8.905 0.5458 -0.0436 -0.5706 11941TIP3 H197332 1.591 2.199 8.977 -0.0260 0.0608 -0.0947 11941TIP3 H297333 1.448 2.215 8.929 0.2748 0.9584 -0.7209 11942TIP3 OH297334 2.525 6.342 2.145 -0.2611 -0.3476 -0.0258 11942TIP3 H197335 2.499 6.433 2.132 -2.1125 -0.9448 -0.6954 11942TIP3 H297336 2.610 6.336 2.101 -0.7348 0.7288 -1.1519 11943TIP3 OH297337 7.154 5.895 10.876 0.1378 0.2828 -0.0917 11943TIP3 H197338 7.226 5.875 10.936 0.4486 1.6947 0.0371 11943TIP3 H297339 7.102 5.962 10.921 -1.9157 -1.4480 0.2935 11944TIP3 OH297340 4.852 3.336 1.137 0.4940 0.4531 -0.0871 11944TIP3 H197341 4.769 3.310 1.098 0.2581 -1.7183 1.6618 11944TIP3 H297342 4.897 3.385 1.068 -1.9463 1.1826 -1.2797 11945TIP3 OH297343 2.726 0.656 9.686 0.6027 0.2889 -0.6233 11945TIP3 H197344 2.733 0.563 9.704 -0.9075 0.4096 0.8675 11945TIP3 H297345 2.663 0.662 9.614 -1.9836 0.2321 1.5020 11946TIP3 OH297346 11.830 9.287 2.498 -0.4961 0.7935 0.1393 11946TIP3 H197347 11.890 9.348 2.455 -0.3636 -0.0543 -0.9147 11946TIP3 H297348 11.879 9.204 2.502 -0.4056 0.8949 2.1745 11947TIP3 OH297349 9.874 10.169 1.808 -0.4366 0.1799 -0.8715 11947TIP3 H197350 9.872 10.208 1.896 0.8297 1.7969 -1.4989 11947TIP3 H297351 9.833 10.235 1.752 -0.6239 -0.5419 -1.5969 11948TIP3 OH297352 4.464 5.532 10.780 -0.3997 -0.5256 -0.0994 11948TIP3 H197353 4.522 5.606 10.798 -1.6544 0.4468 0.1134 11948TIP3 H297354 4.517 5.471 10.729 1.2183 -0.3057 1.2498 11949TIP3 OH297355 10.431 10.249 7.739 -0.5093 1.0280 0.2110 11949TIP3 H197356 10.482 10.168 7.748 -1.5563 0.5475 2.8819 11949TIP3 H297357 10.496 10.315 7.715 0.7450 -0.2092 0.0446 11950TIP3 OH297358 5.608 6.959 9.801 -0.4917 -0.0563 0.5364 11950TIP3 H197359 5.683 6.907 9.830 1.1535 1.5421 -0.6316 11950TIP3 H297360 5.598 7.026 9.869 0.2227 0.7213 -0.1046 11951TIP3 OH297361 5.257 2.858 1.922 -0.0259 0.1446 -0.1399 11951TIP3 H197362 5.322 2.900 1.977 1.5356 -1.9016 -0.2863 11951TIP3 H297363 5.186 2.834 1.982 0.3513 0.4758 0.4417 11952TIP3 OH297364 0.191 0.460 2.702 0.2620 -0.0672 -1.0335 11952TIP3 H197365 0.126 0.440 2.634 0.8809 -1.0129 -1.3506 11952TIP3 H297366 0.145 0.442 2.784 0.5808 -2.2172 -1.2880 11953TIP3 OH297367 1.257 3.046 2.362 -0.2126 0.5516 0.2492 11953TIP3 H197368 1.290 3.130 2.330 1.9459 0.4570 2.0180 11953TIP3 H297369 1.331 2.986 2.353 -1.5087 -1.0224 -0.3317 11954TIP3 OH297370 4.948 9.716 1.941 -0.0842 -0.6592 0.0415 11954TIP3 H197371 4.873 9.766 1.908 0.8683 0.0649 -1.1215 11954TIP3 H297372 5.024 9.759 1.902 0.7954 -2.8792 -0.8388 11955TIP3 OH297373 7.711 5.362 1.607 0.3314 -0.2814 -0.3607 11955TIP3 H197374 7.640 5.353 1.544 0.6099 0.4901 -0.7980 11955TIP3 H297375 7.670 5.406 1.682 0.2833 -0.0693 -0.5095 11956TIP3 OH297376 3.293 0.185 8.484 -0.0232 -0.0781 -0.1869 11956TIP3 H197377 3.337 0.269 8.465 -1.7432 0.6471 -1.2552 11956TIP3 H297378 3.365 0.123 8.497 1.3072 1.4671 0.2265 11957TIP3 OH297379 9.722 6.621 3.656 0.3510 -0.7052 0.4256 11957TIP3 H197380 9.734 6.531 3.623 -1.1033 -0.1954 -1.7145 11957TIP3 H297381 9.810 6.656 3.662 0.8288 -0.7645 -3.5089 11958TIP3 OH297382 0.213 3.337 9.678 0.2960 -1.0124 -0.4077 11958TIP3 H197383 0.144 3.277 9.708 -1.3596 0.3938 -1.2034 11958TIP3 H297384 0.166 3.416 9.651 2.2934 0.2259 -0.4891 11959TIP3 OH297385 4.088 1.313 2.060 0.0223 0.5316 -0.1935 11959TIP3 H197386 4.104 1.367 1.983 1.5971 1.3602 0.6747 11959TIP3 H297387 4.138 1.233 2.045 0.7374 0.9017 0.1682 11960TIP3 OH297388 10.503 10.897 3.030 -0.0245 -0.0944 0.6686 11960TIP3 H197389 10.509 10.944 3.113 -1.3368 -1.0577 1.3455 11960TIP3 H297390 10.446 10.822 3.049 -0.3278 -0.3514 -1.0920 11961TIP3 OH297391 8.700 0.355 1.079 -0.9996 0.2697 -0.8802 11961TIP3 H197392 8.715 0.450 1.078 0.5826 0.0603 -0.5892 11961TIP3 H297393 8.688 0.334 1.172 2.3690 -0.2506 -0.4337 11962TIP3 OH297394 7.598 10.955 8.348 -0.3233 0.3308 -0.1129 11962TIP3 H197395 7.634 10.880 8.396 -1.3126 -0.6712 -0.8657 11962TIP3 H297396 7.603 11.028 8.409 -0.2173 -0.5784 0.9909 11963TIP3 OH297397 6.517 11.211 3.826 0.3604 -0.5281 -0.7357 11963TIP3 H197398 6.610 11.217 3.805 -0.1781 0.1058 -3.3891 11963TIP3 H297399 6.492 11.301 3.849 0.2852 -0.5754 -0.6317 11964TIP3 OH297400 5.408 11.356 1.503 0.4185 0.0667 -0.3359 11964TIP3 H197401 5.395 11.448 1.525 1.4611 0.2683 -0.4899 11964TIP3 H297402 5.322 11.326 1.474 0.0780 1.0122 -0.3488 11965TIP3 OH297403 1.314 9.807 10.206 -0.2884 -0.0361 -0.2398 11965TIP3 H197404 1.269 9.722 10.208 0.5817 -0.6092 -2.0671 11965TIP3 H297405 1.395 9.789 10.158 -0.4786 2.0038 -1.4251 11966TIP3 OH297406 3.833 8.736 0.870 0.2454 -0.4406 -0.3426 11966TIP3 H197407 3.746 8.775 0.870 0.5780 0.3505 -1.8501 11966TIP3 H297408 3.859 8.735 0.778 1.8733 -0.5860 0.0967 11967TIP3 OH297409 6.735 3.560 7.967 -0.3024 -0.1105 -0.0041 11967TIP3 H197410 6.656 3.573 8.020 -0.7120 -0.5475 -0.5026 11967TIP3 H297411 6.778 3.645 7.967 -0.7488 0.1190 0.3041 11968TIP3 OH297412 4.130 10.120 0.508 0.2562 0.3739 -0.5424 11968TIP3 H197413 4.078 10.066 0.448 -0.8293 -0.3319 0.9736 11968TIP3 H297414 4.142 10.203 0.462 0.5542 -0.5615 -2.2419 11969TIP3 OH297415 11.105 0.608 9.849 0.0736 0.1962 0.0487 11969TIP3 H197416 11.158 0.553 9.906 0.7738 0.1115 -0.6617 11969TIP3 H297417 11.067 0.673 9.908 1.8455 0.9307 0.4652 11970TIP3 OH297418 2.516 0.602 8.936 0.9896 -0.2045 0.2433 11970TIP3 H197419 2.566 0.574 9.013 -0.3993 -0.8033 0.9628 11970TIP3 H297420 2.504 0.696 8.948 1.6817 -0.0998 0.1932 11971TIP3 OH297421 10.371 2.602 8.843 -0.0490 -0.6468 0.2111 11971TIP3 H197422 10.298 2.665 8.846 -0.1651 -0.7952 0.7098 11971TIP3 H297423 10.332 2.520 8.874 0.1504 -0.9153 -0.2507 11972TIP3 OH297424 7.526 7.344 9.397 0.7109 -0.1982 -0.3570 11972TIP3 H197425 7.556 7.367 9.309 1.0519 1.2274 0.1002 11972TIP3 H297426 7.437 7.312 9.385 0.8044 -0.1417 -1.2321 11973TIP3 OH297427 5.567 4.700 8.261 -0.2794 -0.6072 0.4384 11973TIP3 H197428 5.649 4.653 8.246 -0.3232 -1.0114 1.4042 11973TIP3 H297429 5.594 4.780 8.306 -0.3673 -0.4919 0.2864 11974TIP3 OH297430 4.962 9.745 0.859 -0.3921 -1.0103 -0.8081 11974TIP3 H197431 5.035 9.693 0.826 0.5953 -0.1497 -0.0807 11974TIP3 H297432 4.944 9.709 0.946 0.9123 0.3631 0.0931 11975TIP3 OH297433 3.155 6.724 10.414 -0.5661 0.2100 -0.2775 11975TIP3 H197434 3.167 6.784 10.341 0.4995 -1.8943 -1.9406 11975TIP3 H297435 3.084 6.667 10.387 -2.0219 1.0536 1.5628 11976TIP3 OH297436 9.053 8.823 10.877 -0.3408 -0.1888 0.3871 11976TIP3 H197437 8.992 8.863 10.939 -0.6140 -1.6992 1.1561 11976TIP3 H297438 8.997 8.785 10.809 -0.2683 -1.2069 0.8696 11977TIP3 OH297439 8.855 5.279 9.931 -0.7427 -0.0411 0.5084 11977TIP3 H197440 8.860 5.346 9.862 0.2103 1.1746 1.6869 11977TIP3 H297441 8.787 5.311 9.990 0.7543 0.7730 1.8905 11978TIP3 OH297442 12.101 8.783 1.183 -0.1183 -0.6484 0.2998 11978TIP3 H197443 12.018 8.803 1.227 0.7349 -0.3931 1.8760 11978TIP3 H297444 12.164 8.842 1.223 0.6845 -0.1988 -1.5181 11979TIP3 OH297445 0.641 8.505 8.053 0.2565 0.3174 0.3694 11979TIP3 H197446 0.707 8.529 8.118 1.0921 1.0094 -0.6952 11979TIP3 H297447 0.679 8.431 8.006 0.3235 0.7718 -0.3060 11980TIP3 OH297448 4.510 0.169 1.882 0.2195 0.2631 1.0050 11980TIP3 H197449 4.562 0.090 1.864 1.4097 0.1644 4.1251 11980TIP3 H297450 4.423 0.135 1.906 -0.1509 0.1518 -0.4171 11981TIP3 OH297451 3.523 11.158 2.201 -0.3393 0.4593 -0.3858 11981TIP3 H197452 3.581 11.099 2.248 -0.3803 1.7291 1.3739 11981TIP3 H297453 3.572 11.182 2.121 0.7399 0.0302 0.1300 11982TIP3 OH297454 9.743 8.033 9.522 -0.9183 -0.0955 0.5852 11982TIP3 H197455 9.824 8.026 9.573 -0.8138 0.7837 0.5598 11982TIP3 H297456 9.760 7.984 9.442 0.1503 1.2939 -0.0896 11983TIP3 OH297457 3.447 0.707 10.521 -0.2736 0.3203 -0.2400 11983TIP3 H197458 3.506 0.655 10.467 -0.2777 1.3696 -1.2812 11983TIP3 H297459 3.504 0.762 10.573 -0.3027 0.3168 -0.2041 11984TIP3 OH297460 1.146 8.663 8.483 0.3003 0.0082 -0.0504 11984TIP3 H197461 1.168 8.742 8.434 0.5549 0.5300 0.8800 11984TIP3 H297462 1.138 8.594 8.417 -2.2153 1.2515 -1.1888 11985TIP3 OH297463 2.663 1.340 2.467 -0.3997 -0.8696 0.7875 11985TIP3 H197464 2.738 1.374 2.516 0.2281 -0.8706 -0.1457 11985TIP3 H297465 2.620 1.279 2.527 -1.1261 0.9833 2.2489 11986TIP3 OH297466 10.390 2.544 10.505 -0.5457 -0.0309 0.4191 11986TIP3 H197467 10.390 2.552 10.601 1.4675 0.7455 0.3968 11986TIP3 H297468 10.408 2.632 10.474 1.3617 -0.7066 -0.5668 11987TIP3 OH297469 11.919 0.667 0.616 -0.2987 0.2758 0.3225 11987TIP3 H197470 11.834 0.690 0.579 -0.9324 -0.3491 1.3453 11987TIP3 H297471 11.910 0.575 0.641 0.9529 -0.0357 -0.2931 11988TIP3 OH297472 11.077 12.145 10.105 -0.3114 0.2537 0.8233 11988TIP3 H197473 11.007 12.086 10.134 -0.4229 -0.8215 -1.4234 11988TIP3 H297474 11.033 0.062 10.094 -1.0157 -0.1420 0.5194 11989TIP3 OH297475 2.541 1.323 10.795 -0.1671 0.6666 -0.4757 11989TIP3 H197476 2.466 1.288 10.842 0.0407 0.2358 -0.4683 11989TIP3 H297477 2.504 1.395 10.742 -0.6268 0.3010 -0.6582 11990TIP3 OH297478 0.738 4.456 8.109 0.3153 0.5873 0.4377 11990TIP3 H197479 0.793 4.529 8.082 0.8998 0.2252 0.6354 11990TIP3 H297480 0.758 4.443 8.202 -1.1010 1.3142 0.8620 11991TIP3 OH297481 8.066 11.108 3.727 -0.2278 -0.0601 -0.0951 11991TIP3 H197482 8.145 11.062 3.755 -0.2472 1.4099 2.6371 11991TIP3 H297483 7.994 11.052 3.756 -0.2359 1.2286 2.5949 11992TIP3 OH297484 3.100 3.583 8.612 -0.2231 -0.4107 0.1390 11992TIP3 H197485 3.026 3.526 8.594 -0.5524 0.2255 -0.5954 11992TIP3 H297486 3.173 3.544 8.564 -0.6432 0.2197 -1.0410 11993TIP3 OH297487 0.898 9.297 1.795 -0.3003 0.1995 0.0001 11993TIP3 H197488 0.908 9.353 1.718 0.0424 -1.5593 -1.2956 11993TIP3 H297489 0.814 9.323 1.832 0.4463 2.4863 0.2738 11994TIP3 OH297490 4.928 9.577 3.049 -0.0766 0.6906 -0.3519 11994TIP3 H197491 4.841 9.578 3.089 -0.0036 -0.8683 -0.1146 11994TIP3 H297492 4.955 9.486 3.053 2.8154 1.4785 2.3116 11995TIP3 OH297493 4.698 0.846 8.825 0.2891 0.0940 0.3976 11995TIP3 H197494 4.635 0.903 8.867 -1.1685 0.4846 -2.0818 11995TIP3 H297495 4.716 0.888 8.741 1.2957 -1.6879 -0.3476 11996TIP3 OH297496 2.515 11.790 8.903 0.7343 0.0599 -0.2241 11996TIP3 H197497 2.430 11.753 8.879 0.6161 0.0218 0.2505 11996TIP3 H297498 2.514 11.879 8.867 0.1862 0.3322 0.4523 11997TIP3 OH297499 10.293 0.297 2.276 0.1594 -0.9997 0.4265 11997TIP3 H197500 10.215 0.266 2.322 -0.2284 -2.7187 -1.2819 11997TIP3 H297501 10.361 0.234 2.298 0.0003 -1.7896 -1.1696 11998TIP3 OH297502 6.347 2.516 9.152 0.1721 0.3197 -0.0719 11998TIP3 H197503 6.288 2.571 9.101 1.1351 1.1669 -0.2950 11998TIP3 H297504 6.292 2.479 9.221 -0.6091 1.1125 -0.2593 11999TIP3 OH297505 3.664 6.058 10.337 -0.6307 -0.0322 0.6246 11999TIP3 H197506 3.718 5.984 10.365 -1.9893 -1.9738 -1.5191 11999TIP3 H297507 3.609 6.077 10.413 0.6319 -0.3240 1.6542 12000TIP3 OH297508 0.075 10.953 1.085 0.1037 0.1079 -0.2286 12000TIP3 H197509 0.040 10.867 1.062 1.0511 -0.0489 -1.1236 12000TIP3 H297510 0.170 10.944 1.076 0.2516 1.1142 0.1463 12001TIP3 OH297511 2.004 11.372 3.577 -0.7717 0.0481 -0.0061 12001TIP3 H197512 1.958 11.295 3.545 -1.8039 0.2156 0.9995 12001TIP3 H297513 2.083 11.378 3.523 -0.8763 -1.4740 -0.3574 12002TIP3 OH297514 5.476 6.231 2.081 -0.3970 -0.3244 0.7284 12002TIP3 H197515 5.556 6.211 2.031 -0.9030 -0.5119 -0.0265 12002TIP3 H297516 5.406 6.190 2.031 -0.7780 -1.7897 2.3694 12003TIP3 OH297517 7.886 5.577 0.803 -0.2869 -0.2345 0.2488 12003TIP3 H197518 7.956 5.527 0.845 1.2144 -0.1464 -1.9800 12003TIP3 H297519 7.894 5.665 0.840 0.4782 -0.3451 0.3535 12004TIP3 OH297520 0.042 8.404 7.678 0.2123 -0.4243 -0.3053 12004TIP3 H197521 0.042 8.382 7.585 2.0644 2.1054 -0.9923 12004TIP3 H297522 0.126 8.371 7.710 -0.0107 -0.4552 0.2529 12005TIP3 OH297523 11.588 9.728 8.078 0.2621 -0.0669 -0.2010 12005TIP3 H197524 11.524 9.797 8.059 -0.9128 -1.0268 0.1034 12005TIP3 H297525 11.629 9.709 7.994 -2.2033 -1.6699 -1.1408 12006TIP3 OH297526 11.632 9.697 0.934 0.4699 0.1294 -0.2712 12006TIP3 H197527 11.636 9.676 1.027 -0.9846 -0.3911 -0.3045 12006TIP3 H297528 11.724 9.706 0.908 0.8740 2.5480 1.6878 12007TIP3 OH297529 8.174 5.667 9.620 -0.1581 -0.1777 0.9380 12007TIP3 H197530 8.184 5.627 9.534 -2.1393 -0.8042 0.9644 12007TIP3 H297531 8.174 5.761 9.603 1.5769 -0.2187 0.5362 12008TIP3 OH297532 8.962 1.134 10.890 0.2010 -0.8672 -0.2331 12008TIP3 H197533 8.941 1.049 10.851 1.7195 -1.5560 0.3479 12008TIP3 H297534 9.018 1.177 10.824 1.5415 -1.4156 0.5030 12009TIP3 OH297535 10.233 4.575 9.962 0.1103 -0.0532 0.4121 12009TIP3 H197536 10.299 4.534 9.907 0.3805 0.8581 0.0400 12009TIP3 H297537 10.150 4.557 9.918 0.0265 -1.6587 1.1590 12010TIP3 OH297538 7.717 11.462 8.371 -0.3767 0.3128 0.0592 12010TIP3 H197539 7.757 11.385 8.411 -1.1628 0.4441 1.1480 12010TIP3 H297540 7.788 11.526 8.367 -0.1077 0.0601 0.6269 12011TIP3 OH297541 3.120 4.921 10.867 0.3565 -0.0637 0.3182 12011TIP3 H197542 3.163 4.968 10.796 0.3247 -0.3751 0.0904 12011TIP3 H297543 3.055 4.865 10.824 0.7874 -0.7432 0.5333 12012TIP3 OH297544 10.344 2.484 1.964 0.3843 0.5339 0.0826 12012TIP3 H197545 10.366 2.546 2.033 3.3124 0.6030 -0.7936 12012TIP3 H297546 10.278 2.530 1.912 -1.1293 0.8789 2.1599 12013TIP3 OH297547 11.821 8.512 2.296 0.3018 0.2161 0.2925 12013TIP3 H197548 11.730 8.492 2.274 0.1411 1.3745 -0.1976 12013TIP3 H297549 11.819 8.536 2.389 0.1465 -0.0114 0.3473 12014TIP3 OH297550 10.157 1.573 1.727 0.0201 -0.1087 -0.2951 12014TIP3 H197551 10.133 1.519 1.652 0.4383 0.4711 -0.8541 12014TIP3 H297552 10.252 1.563 1.734 -0.1632 -1.2663 1.0296 12015TIP3 OH297553 2.067 7.631 8.433 -0.5288 -0.1034 0.0205 12015TIP3 H197554 2.093 7.560 8.492 -0.3919 -0.3502 -0.3280 12015TIP3 H297555 2.020 7.693 8.488 -0.6931 -0.4910 0.3221 12016TIP3 OH297556 6.063 2.796 9.708 -0.0387 0.3595 -0.1716 12016TIP3 H197557 6.087 2.835 9.792 -1.4505 1.7966 -0.3791 12016TIP3 H297558 6.134 2.736 9.688 2.2504 2.7510 0.2697 12017TIP3 OH297559 7.421 1.852 2.348 -0.7835 -0.0522 -0.0412 12017TIP3 H197560 7.428 1.912 2.422 0.7963 -0.0741 -0.1488 12017TIP3 H297561 7.389 1.770 2.386 -0.7134 0.1619 0.4817 12018TIP3 OH297562 10.584 2.389 8.579 -0.2460 0.3949 0.4312 12018TIP3 H197563 10.515 2.444 8.544 -1.5531 -0.6679 1.2245 12018TIP3 H297564 10.572 2.304 8.536 -0.3156 -0.1954 1.5652 12019TIP3 OH297565 8.949 8.344 10.728 0.3746 0.1504 0.1307 12019TIP3 H197566 9.023 8.284 10.726 0.7757 0.5369 1.6541 12019TIP3 H297567 8.934 8.368 10.637 1.6672 -0.4956 -0.2727 12020TIP3 OH297568 10.996 10.438 9.654 0.1146 -0.1973 -0.6343 12020TIP3 H197569 11.074 10.389 9.679 -0.1393 -1.1358 -1.6235 12020TIP3 H297570 10.989 10.508 9.719 1.8619 -0.0064 -0.6275 12021TIP3 OH297571 11.205 4.453 0.013 -0.3194 1.3913 -0.3115 12021TIP3 H197572 11.232 4.481 10.993 -1.1631 2.0989 -0.3564 12021TIP3 H297573 11.277 4.481 0.070 0.2900 0.8246 -0.7768 12022TIP3 OH297574 6.412 8.917 10.546 -0.2945 0.0366 0.4699 12022TIP3 H197575 6.426 8.829 10.582 1.5643 0.1322 0.1058 12022TIP3 H297576 6.465 8.973 10.602 -1.2980 0.9168 0.5594 12023TIP3 OH297577 9.516 0.793 9.096 -0.2725 0.6439 0.4436 12023TIP3 H197578 9.578 0.845 9.148 0.2775 -1.3857 1.9443 12023TIP3 H297579 9.437 0.791 9.150 -0.5921 0.6215 -0.0202 12024TIP3 OH297580 5.437 9.536 9.775 -0.1175 -0.6002 0.3455 12024TIP3 H197581 5.368 9.542 9.709 0.5547 0.5301 -0.2808 12024TIP3 H297582 5.412 9.601 9.841 1.1428 1.0109 -0.6830 12025TIP3 OH297583 2.612 6.656 9.208 -0.0949 0.0158 0.2920 12025TIP3 H197584 2.542 6.646 9.143 -0.5256 0.5394 0.6711 12025TIP3 H297585 2.568 6.682 9.288 0.6581 1.8138 0.1643 12026TIP3 OH297586 9.236 3.679 7.719 -0.0192 0.3059 0.4427 12026TIP3 H197587 9.196 3.766 7.720 4.1483 2.5023 0.5855 12026TIP3 H297588 9.330 3.696 7.715 1.2654 -4.1662 3.4941 12027TIP3 OH297589 9.348 5.815 8.762 0.0828 0.2470 -0.4208 12027TIP3 H197590 9.284 5.744 8.760 1.2547 -0.8429 -2.6868 12027TIP3 H297591 9.312 5.881 8.703 -1.2590 1.8913 2.0716 12028TIP3 OH297592 8.800 4.620 10.614 0.9359 0.1007 0.0543 12028TIP3 H197593 8.814 4.529 10.638 1.6057 -0.0581 -0.9240 12028TIP3 H297594 8.801 4.621 10.519 -0.2763 0.9523 0.0270 12029TIP3 OH297595 4.099 11.781 3.871 0.5084 -0.3671 0.5104 12029TIP3 H197596 4.049 11.832 3.807 -0.3550 0.5096 1.8342 12029TIP3 H297597 4.042 11.708 3.893 0.7114 -0.5383 0.4782 12030TIP3 OH297598 5.426 11.643 8.689 0.6185 -0.0990 0.5712 12030TIP3 H197599 5.467 11.557 8.679 -1.6432 -1.2127 0.1149 12030TIP3 H297600 5.374 11.636 8.769 -3.2667 -0.9292 -1.7444 12031TIP3 OH297601 11.950 7.288 1.630 -0.4678 -0.1966 -0.3100 12031TIP3 H197602 11.874 7.230 1.625 -1.9424 1.0546 3.7822 12031TIP3 H297603 11.913 7.375 1.647 1.7869 0.4412 1.9371 12032TIP3 OH297604 11.227 11.355 0.302 -0.3613 0.1552 0.0005 12032TIP3 H197605 11.259 11.394 0.383 0.4553 -2.1104 0.8678 12032TIP3 H297606 11.138 11.390 0.291 0.0449 1.5874 1.0955 12033TIP3 OH297607 4.937 8.214 7.978 -0.0766 -0.0210 0.2778 12033TIP3 H197608 4.880 8.281 7.941 0.0611 0.0169 0.1318 12033TIP3 H297609 5.001 8.263 8.030 0.2305 -0.0057 -0.0992 12034TIP3 OH297610 1.231 4.189 8.570 0.1569 -0.0092 -0.4801 12034TIP3 H197611 1.176 4.133 8.516 -1.1269 0.7307 -0.0099 12034TIP3 H297612 1.284 4.238 8.508 -0.9063 0.4357 -1.0678 12035TIP3 OH297613 4.337 7.022 0.154 -0.2500 0.2550 0.3905 12035TIP3 H197614 4.430 7.033 0.133 -0.0288 1.6976 1.9310 12035TIP3 H297615 4.316 6.933 0.125 1.7420 -0.2754 0.4459 12036TIP3 OH297616 0.592 0.165 2.291 -0.3235 -0.0858 0.0441 12036TIP3 H197617 0.515 0.178 2.346 -0.2817 0.0405 0.0730 12036TIP3 H297618 0.584 0.076 2.258 0.3803 -0.6847 1.4071 12037TIP3 OH297619 8.493 8.124 2.694 -0.2444 -0.4710 -0.4807 12037TIP3 H197620 8.493 8.028 2.683 -2.5201 -0.7225 0.8981 12037TIP3 H297621 8.435 8.139 2.769 -0.2806 2.0326 -0.9247 12038TIP3 OH297622 5.438 0.417 10.884 -0.4190 -0.1695 -0.5855 12038TIP3 H197623 5.413 0.353 10.951 0.7828 -0.6645 -0.5892 12038TIP3 H297624 5.461 0.365 10.808 0.0750 0.2989 -0.7575 12039TIP3 OH297625 0.549 11.310 8.219 -0.6258 -0.1888 0.2143 12039TIP3 H197626 0.569 11.337 8.130 0.6260 0.1846 0.5945 12039TIP3 H297627 0.553 11.391 8.270 -1.1903 -0.4196 0.6397 12040TIP3 OH297628 4.580 8.541 3.638 -0.2871 -0.4721 0.1748 12040TIP3 H197629 4.670 8.568 3.649 0.2601 -2.3968 0.9019 12040TIP3 H297630 4.528 8.617 3.662 1.0822 -0.5163 3.8506 12041TIP3 OH297631 2.953 10.702 9.301 0.7996 -0.0767 0.2258 12041TIP3 H197632 3.025 10.762 9.282 1.7923 -0.9039 1.2535 12041TIP3 H297633 2.880 10.759 9.328 0.0853 0.9778 -3.4291 12042TIP3 OH297634 1.865 11.722 8.883 -0.4272 0.9310 0.1473 12042TIP3 H197635 1.798 11.786 8.860 -1.8906 -0.4741 0.3136 12042TIP3 H297636 1.842 11.695 8.972 1.1006 1.2980 0.6766 12043TIP3 OH297637 10.435 5.042 8.861 -0.2556 0.2741 0.2077 12043TIP3 H197638 10.505 4.990 8.820 0.0498 1.7721 -1.2999 12043TIP3 H297639 10.359 4.984 8.863 0.6315 -0.9162 0.5678 12044TIP3 OH297640 3.964 7.071 10.426 0.4714 -0.1985 0.1107 12044TIP3 H197641 4.033 7.005 10.426 1.1640 0.5035 -0.3101 12044TIP3 H297642 3.963 7.106 10.515 -0.4546 -1.3269 0.5588 12045TIP3 OH297643 2.707 5.631 3.142 0.1428 -0.0271 -0.0055 12045TIP3 H197644 2.732 5.580 3.220 0.1504 -0.6928 -0.4384 12045TIP3 H297645 2.788 5.672 3.113 0.6233 -1.5821 -0.9657 12046TIP3 OH297646 10.149 6.207 0.363 -0.1998 -0.0513 0.8504 12046TIP3 H197647 10.203 6.131 0.341 0.9538 1.0098 -0.2175 12046TIP3 H297648 10.191 6.280 0.316 -1.3890 1.2014 1.6539 12047TIP3 OH297649 2.431 0.352 0.440 -0.4825 0.2690 0.0886 12047TIP3 H197650 2.503 0.290 0.454 -0.6196 0.2145 0.5599 12047TIP3 H297651 2.472 0.438 0.446 -0.3744 0.2303 -0.0970 12048TIP3 OH297652 4.852 2.655 3.464 -0.6038 -0.1862 0.4530 12048TIP3 H197653 4.860 2.689 3.375 2.3257 1.2821 1.1546 12048TIP3 H297654 4.842 2.560 3.452 1.6864 -0.2847 -1.4704 12049TIP3 OH297655 1.555 9.087 7.389 -0.1036 0.5057 0.3446 12049TIP3 H197656 1.562 9.050 7.301 -0.4524 0.2694 0.4117 12049TIP3 H297657 1.555 9.182 7.375 -1.4122 0.4705 -0.0318 12050TIP3 OH297658 4.393 4.306 10.420 -0.7861 -0.2258 -0.5906 12050TIP3 H197659 4.464 4.266 10.469 -2.4917 -0.5227 1.8123 12050TIP3 H297660 4.358 4.235 10.366 0.8531 -0.0024 -2.0169 12051TIP3 OH297661 3.745 0.195 7.559 -1.0125 -0.8872 -0.0576 12051TIP3 H197662 3.765 0.184 7.466 0.8078 -1.8967 0.4069 12051TIP3 H297663 3.717 0.108 7.588 -1.6237 -0.5634 0.3523 12052TIP3 OH297664 9.065 6.134 8.711 0.3288 0.9271 0.2480 12052TIP3 H197665 9.040 6.073 8.781 0.8562 1.5287 0.9804 12052TIP3 H297666 9.004 6.208 8.721 -0.9736 0.1028 -1.2757 12053TIP3 OH297667 7.256 3.357 1.457 0.4611 -0.3705 -0.1868 12053TIP3 H197668 7.210 3.273 1.459 2.5453 -1.6348 -1.3880 12053TIP3 H297669 7.206 3.411 1.396 -0.5535 -0.9632 0.1034 12054TIP3 OH297670 9.849 0.625 9.223 0.0407 -0.6868 -0.0898 12054TIP3 H197671 9.881 0.593 9.138 -1.7035 0.5110 -1.2514 12054TIP3 H297672 9.929 0.653 9.269 0.9901 -0.9467 -1.5019 12055TIP3 OH297673 10.607 0.415 8.748 0.3208 -0.3115 0.5896 12055TIP3 H197674 10.637 0.505 8.759 1.0882 -0.5896 0.8954 12055TIP3 H297675 10.525 0.422 8.700 0.5211 0.5311 0.3543 12056TIP3 OH297676 11.157 5.905 3.028 -0.1915 0.1747 0.5281 12056TIP3 H197677 11.220 5.839 3.057 -0.2293 -0.0889 0.0201 12056TIP3 H297678 11.075 5.879 3.070 -0.2520 -0.2215 0.1738 12057TIP3 OH297679 5.585 6.898 10.466 0.4237 0.2193 -0.8580 12057TIP3 H197680 5.674 6.934 10.469 -0.3187 2.0968 0.1833 12057TIP3 H297681 5.548 6.917 10.552 -0.1849 -2.8530 -0.3020 12058TIP3 OH297682 4.956 1.182 1.977 0.3168 -0.0906 -0.1483 12058TIP3 H197683 4.878 1.197 2.030 1.1864 2.5664 0.5683 12058TIP3 H297684 4.924 1.144 1.896 -1.9387 2.0568 -0.3669 12059TIP3 OH297685 4.527 6.823 0.837 -0.0090 0.4114 0.4610 12059TIP3 H197686 4.539 6.909 0.878 1.1351 0.9665 -0.9193 12059TIP3 H297687 4.604 6.813 0.781 -0.7799 -0.9349 -0.4135 12060TIP3 OH297688 9.974 11.176 10.591 -0.0842 0.1440 -0.0227 12060TIP3 H197689 9.944 11.110 10.653 -0.1719 0.6901 0.5242 12060TIP3 H297690 9.901 11.238 10.583 0.6235 1.1111 0.7985 12061TIP3 OH297691 5.005 3.350 10.396 0.3483 -0.1569 0.2804 12061TIP3 H197692 4.936 3.411 10.421 0.3257 0.0407 -0.2637 12061TIP3 H297693 5.067 3.403 10.345 -0.0655 -0.7537 -0.8601 12062TIP3 OH297694 0.040 0.105 2.918 -0.3176 -0.4400 0.1066 12062TIP3 H197695 12.153 0.033 2.888 2.9158 -2.8757 -0.4876 12062TIP3 H297696 0.117 0.103 2.860 0.3534 2.9858 0.6337 12063TIP3 OH297697 3.001 7.056 8.059 -0.4452 0.4720 0.6757 12063TIP3 H197698 2.969 7.102 8.136 -1.2087 1.0158 0.0598 12063TIP3 H297699 3.095 7.050 8.072 -0.2816 2.3442 0.7437 12064TIP3 OH297700 7.094 10.200 1.532 -0.1377 0.3337 -0.4585 12064TIP3 H197701 7.101 10.131 1.466 0.5613 1.8286 -2.0589 12064TIP3 H297702 7.112 10.281 1.483 -1.4859 1.7223 1.1970 12065TIP3 OH297703 0.218 5.824 8.452 0.2723 0.0250 -0.4236 12065TIP3 H197704 0.310 5.846 8.435 0.0706 1.2463 -0.0039 12065TIP3 H297705 0.214 5.812 8.547 0.4034 -2.0857 -0.6326 12066TIP3 OH297706 11.352 0.573 7.610 0.0924 0.3895 0.1472 12066TIP3 H197707 11.284 0.641 7.612 -0.4677 -0.1085 -1.1636 12066TIP3 H297708 11.413 0.602 7.542 0.8910 0.5217 0.8969 12067TIP3 OH297709 9.495 2.466 0.198 -0.0247 0.2646 0.0899 12067TIP3 H197710 9.552 2.429 0.265 -1.4579 -0.7521 0.7994 12067TIP3 H297711 9.518 2.417 0.118 2.1943 1.9763 -0.4237 12068TIP3 OH297712 3.860 5.800 1.310 0.1906 0.0425 -0.2209 12068TIP3 H197713 3.798 5.871 1.327 0.8787 0.7058 -0.3974 12068TIP3 H297714 3.817 5.746 1.243 -1.6577 -1.4649 2.0340 12069TIP3 OH297715 10.556 11.204 1.514 0.0261 0.1346 0.3843 12069TIP3 H197716 10.585 11.294 1.503 -2.0546 0.7160 -0.9344 12069TIP3 H297717 10.605 11.155 1.447 0.6536 0.4105 0.6385 12070TIP3 OH297718 11.378 1.058 9.839 -0.4943 -0.2553 0.3687 12070TIP3 H197719 11.468 1.059 9.807 -0.0759 0.3327 1.5163 12070TIP3 H297720 11.325 1.061 9.759 0.5095 3.0260 -0.3570 12071TIP3 OH297721 4.839 8.626 7.975 0.1049 0.3517 -0.4138 12071TIP3 H197722 4.797 8.542 7.960 -0.6470 0.8574 -1.2550 12071TIP3 H297723 4.791 8.665 8.048 1.8528 -0.8399 1.4747 12072TIP3 OH297724 3.050 3.675 9.954 0.5933 0.2978 -0.0426 12072TIP3 H197725 3.000 3.615 9.899 0.8094 0.7276 -0.7319 12072TIP3 H297726 3.018 3.762 9.930 -0.4013 0.4265 1.6423 12073TIP3 OH297727 3.264 2.799 1.376 0.7973 0.1347 0.0589 12073TIP3 H197728 3.326 2.765 1.312 0.7615 -0.4565 0.3345 12073TIP3 H297729 3.255 2.729 1.441 0.2809 0.4405 0.3259 12074TIP3 OH297730 0.883 0.996 7.581 -0.3741 -0.1014 0.0917 12074TIP3 H197731 0.870 1.062 7.513 -0.4615 -2.0910 -1.9526 12074TIP3 H297732 0.968 0.957 7.560 1.8058 2.0724 3.8120 12075TIP3 OH297733 5.604 10.761 2.540 0.1383 -0.6506 0.1630 12075TIP3 H197734 5.597 10.853 2.565 -0.4075 -0.2791 -1.2794 12075TIP3 H297735 5.519 10.724 2.564 -0.0199 -0.5246 -0.1869 12076TIP3 OH297736 5.837 5.250 3.368 0.2262 0.0875 0.2974 12076TIP3 H197737 5.758 5.199 3.351 -0.4813 1.4815 -0.7474 12076TIP3 H297738 5.894 5.190 3.417 -0.5731 -1.6779 -0.8406 12077TIP3 OH297739 8.862 3.163 3.893 0.0914 0.4986 -0.0825 12077TIP3 H197740 8.766 3.171 3.889 0.2508 2.2925 -1.2140 12077TIP3 H297741 8.892 3.195 3.809 1.7136 -0.1972 0.1982 12078TIP3 OH297742 1.479 4.240 0.420 -0.1787 0.3224 -0.1308 12078TIP3 H197743 1.539 4.230 0.494 0.4241 -0.6037 -0.7314 12078TIP3 H297744 1.417 4.168 0.430 -0.0684 0.1710 -0.5582 12079TIP3 OH297745 2.718 12.141 0.699 0.2233 -0.0050 0.4970 12079TIP3 H197746 2.791 12.162 0.757 -0.1288 2.2853 0.1914 12079TIP3 H297747 2.757 12.137 0.611 0.2207 -0.3097 0.5072 12080TIP3 OH297748 6.554 0.265 10.341 -0.1902 0.8012 -0.1411 12080TIP3 H197749 6.558 0.214 10.260 -0.3869 0.8686 -0.1931 12080TIP3 H297750 6.645 0.272 10.369 -0.1927 0.0924 0.0713 12081TIP3 OH297751 7.587 11.094 8.041 0.1265 -0.1357 -0.1413 12081TIP3 H197752 7.590 11.127 7.951 0.1957 -0.5680 -0.3033 12081TIP3 H297753 7.525 11.152 8.086 -1.0068 -0.7669 -0.8276 12082TIP3 OH297754 6.135 2.423 4.158 -0.0963 -0.0662 -0.2382 12082TIP3 H197755 6.048 2.384 4.149 -0.1316 -0.5442 1.7604 12082TIP3 H297756 6.171 2.384 4.237 0.4845 2.8185 1.0431 12083TIP3 OH297757 1.435 10.835 10.227 -0.2879 0.4049 -0.0209 12083TIP3 H197758 1.403 10.920 10.257 0.0308 -0.0291 1.6295 12083TIP3 H297759 1.520 10.854 10.188 -1.5296 1.2623 -2.5746 12084TIP3 OH297760 11.448 0.073 1.933 -0.5459 -0.3892 -0.1431 12084TIP3 H197761 11.444 0.085 1.839 -0.2165 3.0577 0.1505 12084TIP3 H297762 11.521 0.013 1.947 1.7907 1.8324 -1.9804 12085TIP3 OH297763 9.312 5.597 0.864 0.1934 -0.8296 -0.0212 12085TIP3 H197764 9.399 5.570 0.893 0.1631 -1.3423 -0.3949 12085TIP3 H297765 9.305 5.565 0.774 -1.0518 -2.4138 0.5889 12086TIP3 OH297766 4.315 6.172 1.652 0.1347 -0.4645 0.3319 12086TIP3 H197767 4.297 6.084 1.618 0.6058 -0.2377 -0.5212 12086TIP3 H297768 4.230 6.217 1.648 -0.0675 -0.8163 0.5884 12087TIP3 OH297769 11.503 2.161 0.803 0.5016 -0.2016 -0.2317 12087TIP3 H197770 11.445 2.163 0.727 -0.9517 -1.9918 0.7331 12087TIP3 H297771 11.558 2.238 0.793 0.0993 -0.1577 -2.8665 12088TIP3 OH297772 3.720 5.527 10.765 0.1511 0.2144 -0.0548 12088TIP3 H197773 3.705 5.565 10.852 1.3631 -0.4611 0.4704 12088TIP3 H297774 3.810 5.552 10.743 0.1703 -0.4093 -0.7080 12089TIP3 OH297775 6.770 5.350 10.216 -0.3722 0.1553 -0.4437 12089TIP3 H197776 6.825 5.379 10.143 -0.2122 1.6820 0.2400 12089TIP3 H297777 6.830 5.306 10.276 -0.6102 -1.6690 -1.4794 12090TIP3 OH297778 10.963 3.894 3.086 0.5529 0.0423 -0.1215 12090TIP3 H197779 10.874 3.868 3.109 0.2399 1.0899 -0.0901 12090TIP3 H297780 10.999 3.819 3.038 -0.7933 0.1005 -1.2791 12091TIP3 OH297781 11.212 10.495 7.051 -0.1012 -0.4170 -0.2123 12091TIP3 H197782 11.151 10.421 7.047 0.6603 -1.0745 0.2023 12091TIP3 H297783 11.298 10.456 7.042 0.3065 0.4417 -0.1195 12092TIP3 OH297784 2.945 4.788 10.350 -0.1055 0.4095 -0.3451 12092TIP3 H197785 2.970 4.865 10.401 -0.6989 1.5007 -1.6341 12092TIP3 H297786 2.852 4.802 10.328 -0.0975 -0.4294 -1.0095 12093TIP3 OH297787 11.948 4.567 0.615 -0.0440 -0.2470 -0.0313 12093TIP3 H197788 11.994 4.528 0.689 -1.6460 1.6475 2.0837 12093TIP3 H297789 11.890 4.498 0.583 -0.2795 -0.7104 1.3502 12094TIP3 OH297790 2.775 8.387 7.144 0.2420 0.1949 0.0156 12094TIP3 H197791 2.851 8.333 7.127 -1.8338 -2.4175 -1.8536 12094TIP3 H297792 2.772 8.449 7.071 0.2040 -0.1967 -0.3183 12095TIP3 OH297793 6.495 0.865 10.063 0.1199 -0.4062 0.2455 12095TIP3 H197794 6.498 0.958 10.042 -1.1432 -0.5619 -0.8320 12095TIP3 H297795 6.403 0.849 10.084 -0.2632 -1.8781 -2.1680 12096TIP3 OH297796 7.615 11.920 1.197 -0.2969 0.0323 0.0062 12096TIP3 H197797 7.612 11.949 1.106 0.8968 -1.2774 -0.4816 12096TIP3 H297798 7.643 11.829 1.193 -1.3504 -0.4300 1.6291 12097TIP3 OH297799 3.847 10.802 3.350 -0.0217 -0.0190 0.3743 12097TIP3 H197800 3.854 10.898 3.353 0.8339 -0.1023 2.3594 12097TIP3 H297801 3.778 10.782 3.414 0.4244 -0.7749 0.6202 12098TIP3 OH297802 10.302 6.655 6.994 -0.0331 -0.7851 -0.0806 12098TIP3 H197803 10.324 6.733 6.944 0.4014 0.0856 1.4106 12098TIP3 H297804 10.385 6.605 6.997 -0.0015 -0.7306 -0.0445 12099TIP3 OH297805 4.538 4.434 4.731 0.0092 -0.0976 0.6909 12099TIP3 H197806 4.605 4.433 4.800 -0.2097 0.5774 0.9217 12099TIP3 H297807 4.455 4.444 4.778 -0.2743 -1.0048 0.4130 12100TIP3 OH297808 2.917 10.973 1.660 -0.0494 0.3861 -0.3411 12100TIP3 H197809 2.943 11.059 1.694 -0.5067 1.0410 -1.5894 12100TIP3 H297810 2.857 10.993 1.588 -1.0936 -1.0180 0.1028 12101TIP3 OH297811 9.999 11.575 1.569 -0.2682 -0.0988 -0.4687 12101TIP3 H197812 9.926 11.620 1.611 1.0898 1.2235 0.5843 12101TIP3 H297813 10.038 11.523 1.639 -0.4504 -1.1748 -1.1408 12102TIP3 OH297814 9.158 8.806 7.610 0.7043 0.1149 0.1093 12102TIP3 H197815 9.213 8.859 7.667 -1.9889 -0.0318 3.1103 12102TIP3 H297816 9.070 8.842 7.621 -0.1277 -0.5151 -3.4000 12103TIP3 OH297817 2.212 9.296 0.211 0.9479 0.4287 0.3462 12103TIP3 H197818 2.263 9.252 0.279 0.3804 -0.6293 0.1121 12103TIP3 H297819 2.124 9.301 0.248 1.0503 1.6463 0.4755 12104TIP3 OH297820 5.001 10.794 1.002 0.2790 0.1037 -0.7375 12104TIP3 H197821 5.093 10.821 1.004 0.1819 0.6746 -2.3131 12104TIP3 H297822 4.961 10.852 0.938 -1.0613 -0.5284 -0.5010 12105TIP3 OH297823 11.729 6.247 9.619 0.2637 0.2970 0.0247 12105TIP3 H197824 11.712 6.180 9.685 -0.2156 0.6369 0.2507 12105TIP3 H297825 11.676 6.323 9.647 0.1402 0.4806 -0.6835 12106TIP3 OH297826 7.203 11.214 9.286 0.0341 0.0658 -0.0724 12106TIP3 H197827 7.132 11.209 9.223 -0.3080 -0.3404 0.3294 12106TIP3 H297828 7.178 11.284 9.346 -0.6447 -0.8702 0.7797 12107TIP3 OH297829 11.446 8.313 1.488 0.6461 -0.4621 -0.5361 12107TIP3 H197830 11.496 8.238 1.456 0.6865 -1.2956 1.3492 12107TIP3 H297831 11.389 8.337 1.416 1.3653 -1.6536 -1.5348 12108TIP3 OH297832 1.386 9.031 10.081 0.7711 -0.2666 -0.5047 12108TIP3 H197833 1.431 8.947 10.090 -0.8650 -1.3705 -1.9263 12108TIP3 H297834 1.302 9.019 10.125 0.3045 0.4354 -1.1655 12109TIP3 OH297835 2.021 10.539 10.754 0.0759 -0.6289 -0.1888 12109TIP3 H197836 1.972 10.492 10.821 0.6860 -3.1684 -1.4123 12109TIP3 H297837 2.005 10.490 10.673 0.0319 1.8301 -1.7991 12110TIP3 OH297838 2.442 2.182 10.386 -0.2837 -0.1004 -0.0218 12110TIP3 H197839 2.396 2.266 10.381 0.8684 0.5466 -0.2292 12110TIP3 H297840 2.430 2.143 10.299 -1.9123 -0.7823 0.4668 12111TIP3 OH297841 7.466 7.581 4.169 0.2585 -0.2100 -0.5418 12111TIP3 H197842 7.544 7.549 4.123 0.6924 1.5205 -1.0595 12111TIP3 H297843 7.501 7.625 4.247 -0.3193 -0.7036 0.0111 12112TIP3 OH297844 1.862 11.617 10.198 0.4420 -0.1125 -0.3270 12112TIP3 H197845 1.877 11.680 10.269 2.7307 0.3183 -1.0851 12112TIP3 H297846 1.788 11.654 10.149 1.3927 1.7845 -0.4515 12113TIP3 OH297847 7.561 10.424 10.613 -0.1647 0.4341 -0.5357 12113TIP3 H197848 7.578 10.452 10.703 -1.1305 0.1417 -0.2485 12113TIP3 H297849 7.639 10.373 10.589 -0.4849 -0.6615 0.6334 12114TIP3 OH297850 6.212 9.314 7.640 0.2917 -0.1425 0.4153 12114TIP3 H197851 6.237 9.224 7.619 -1.2369 0.0377 -2.6339 12114TIP3 H297852 6.234 9.365 7.562 -1.8128 1.5294 0.7972 12115TIP3 OH297853 5.453 10.378 2.978 0.1549 -0.1790 0.1711 12115TIP3 H197854 5.534 10.387 2.926 1.1461 -3.5165 0.8751 12115TIP3 H297855 5.470 10.429 3.057 0.4769 1.2632 -0.7824 12116TIP3 OH297856 10.384 6.108 2.744 0.1202 0.5908 0.5019 12116TIP3 H197857 10.325 6.109 2.819 -0.1585 2.2462 0.2839 12116TIP3 H297858 10.377 6.195 2.705 2.0352 0.5618 -0.0575 12117TIP3 OH297859 7.054 1.921 0.008 -0.4199 0.4243 0.0733 12117TIP3 H197860 7.021 1.977 0.078 -1.1142 -1.2289 1.1056 12117TIP3 H297861 7.046 1.975 10.997 -0.7282 1.8950 1.0638 12118TIP3 OH297862 7.419 1.897 3.460 0.0570 0.1224 -0.1717 12118TIP3 H197863 7.478 1.971 3.471 -1.6661 1.5605 -0.1051 12118TIP3 H297864 7.417 1.855 3.546 -1.9489 2.4402 1.0687 12119TIP3 OH297865 6.264 11.945 1.189 0.3689 -0.5690 1.2238 12119TIP3 H197866 6.308 12.028 1.167 -1.0017 0.1248 0.9738 12119TIP3 H297867 6.330 11.878 1.172 2.0983 0.5444 3.0310 12120TIP3 OH297868 4.804 2.113 1.370 0.4577 0.0306 0.0490 12120TIP3 H197869 4.823 2.202 1.344 0.0142 0.6224 1.6084 12120TIP3 H297870 4.869 2.059 1.326 1.4661 1.2578 0.0156 12121TIP3 OH297871 5.482 1.108 10.243 0.6250 -0.0514 0.0555 12121TIP3 H197872 5.444 1.039 10.297 0.8483 -0.3795 -0.2006 12121TIP3 H297873 5.476 1.187 10.296 -0.6057 -0.0502 -0.0487 12122TIP3 OH297874 8.740 7.910 7.889 -0.1834 0.3519 -0.2796 12122TIP3 H197875 8.726 7.954 7.973 -0.0699 -0.0202 -0.0664 12122TIP3 H297876 8.660 7.928 7.840 -0.6383 -0.1906 0.2475 12123TIP3 OH297877 2.718 3.584 1.625 0.4016 -0.3303 -0.0933 12123TIP3 H197878 2.798 3.573 1.675 -0.2565 0.0522 1.0639 12123TIP3 H297879 2.675 3.661 1.662 0.0429 0.1554 -1.4488 12124TIP3 OH297880 9.775 6.308 1.819 0.1473 -0.0006 -0.1184 12124TIP3 H197881 9.694 6.307 1.769 -0.0334 -0.0437 0.1751 12124TIP3 H297882 9.795 6.216 1.835 0.4016 -0.0019 -0.4239 12125TIP3 OH297883 1.767 10.590 9.803 -0.1609 -0.1523 0.6076 12125TIP3 H197884 1.848 10.540 9.810 0.4433 0.8634 1.1192 12125TIP3 H297885 1.722 10.575 9.887 -0.0559 0.0321 0.6977 12126TIP3 OH297886 6.736 10.260 9.052 -0.8762 0.0666 0.6591 12126TIP3 H197887 6.694 10.339 9.086 -3.0994 -0.7613 0.0024 12126TIP3 H297888 6.727 10.267 8.957 -0.5490 -0.6864 0.5627 12127TIP3 OH297889 10.797 4.801 11.030 0.7762 0.6917 -0.7716 12127TIP3 H197890 10.731 4.806 10.962 0.9041 0.6202 -0.9029 12127TIP3 H297891 10.855 4.730 11.002 -1.1467 -1.8414 1.1784 12128TIP3 OH297892 3.615 2.300 10.643 -0.1346 0.5316 0.0722 12128TIP3 H197893 3.663 2.354 10.705 1.0113 0.1055 -0.4131 12128TIP3 H297894 3.666 2.219 10.636 0.9115 1.3290 -2.9062 12129TIP3 OH297895 2.299 11.194 7.708 0.4211 0.1773 -0.7986 12129TIP3 H197896 2.313 11.184 7.614 0.3986 0.1171 -0.7958 12129TIP3 H297897 2.234 11.264 7.715 1.1168 0.8336 -0.7909 12130TIP3 OH297898 10.651 4.253 2.121 0.2755 -0.1191 -0.0479 12130TIP3 H197899 10.726 4.265 2.179 0.3635 -0.4611 -0.0891 12130TIP3 H297900 10.586 4.315 2.152 0.3861 -0.1812 0.3101 12131TIP3 OH297901 11.406 2.753 2.858 0.4762 -0.0559 0.2981 12131TIP3 H197902 11.386 2.846 2.871 -1.3105 -0.4569 0.6573 12131TIP3 H297903 11.456 2.750 2.777 1.6168 1.3216 0.8987 12132TIP3 OH297904 7.845 7.099 1.857 0.2568 0.1029 -0.0023 12132TIP3 H197905 7.838 7.179 1.804 1.4487 1.6659 2.0450 12132TIP3 H297906 7.930 7.108 1.901 0.4266 -2.3382 0.2937 12133TIP3 OH297907 0.177 2.393 1.052 -0.1287 -0.2617 0.1849 12133TIP3 H197908 0.123 2.467 1.025 -1.2377 -1.1546 -0.1008 12133TIP3 H297909 0.265 2.429 1.059 -0.2624 0.6373 -1.9713 12134TIP3 OH297910 8.595 7.726 9.230 -0.0604 0.0944 -0.7737 12134TIP3 H197911 8.596 7.811 9.273 0.4159 -0.5649 0.5767 12134TIP3 H297912 8.504 7.713 9.204 0.0531 1.4909 -2.0429 12135TIP3 OH297913 2.186 10.897 2.018 0.3862 0.0395 0.3443 12135TIP3 H197914 2.142 10.981 2.005 -1.3307 -0.8654 0.0638 12135TIP3 H297915 2.255 10.895 1.952 -0.0271 0.9216 -0.1180 12136TIP3 OH297916 12.018 10.267 7.882 -0.4641 0.2724 -0.0627 12136TIP3 H197917 12.099 10.307 7.913 0.5653 -2.3654 0.8819 12136TIP3 H297918 12.034 10.253 7.788 0.5261 -0.9026 0.2525 12137TIP3 OH297919 8.623 10.610 10.309 -0.0702 0.0388 -0.2776 12137TIP3 H197920 8.610 10.516 10.319 0.7346 -0.2780 -1.8958 12137TIP3 H297921 8.714 10.624 10.334 -0.4736 0.5751 0.9600 12138TIP3 OH297922 9.755 1.850 7.881 -0.0239 -0.1465 -0.0872 12138TIP3 H197923 9.707 1.780 7.837 -3.2629 1.1430 1.1386 12138TIP3 H297924 9.710 1.930 7.856 1.6175 1.2239 1.0714 12139TIP3 OH297925 4.785 9.113 3.174 0.6323 -0.2536 -0.3686 12139TIP3 H197926 4.719 9.054 3.140 0.1067 -0.4263 0.9105 12139TIP3 H297927 4.751 9.141 3.259 2.1231 -0.2281 0.2490 12140TIP3 OH297928 7.444 1.746 0.875 0.4423 -0.2830 -0.1722 12140TIP3 H197929 7.522 1.757 0.930 0.6213 -1.8823 -0.0509 12140TIP3 H297930 7.438 1.827 0.825 0.5645 1.0105 1.8262 12141TIP3 OH297931 5.836 1.203 9.886 0.1758 0.3119 0.7126 12141TIP3 H197932 5.779 1.214 9.962 -1.3418 -1.9183 -0.0140 12141TIP3 H297933 5.777 1.178 9.815 1.7959 0.2879 -0.6866 12142TIP3 OH297934 2.085 0.678 0.437 -0.0869 0.3107 0.1349 12142TIP3 H197935 2.104 0.612 0.370 -0.2093 -1.3063 1.6157 12142TIP3 H297936 2.009 0.643 0.483 -0.4402 1.7392 0.6664 12143TIP3 OH297937 10.472 5.351 10.631 -0.1116 -0.2366 0.1889 12143TIP3 H197938 10.422 5.338 10.550 0.1197 -0.1451 0.0270 12143TIP3 H297939 10.425 5.420 10.678 1.5638 2.2111 -1.4395 12144TIP3 OH297940 10.383 7.056 9.336 -0.1829 -0.2905 -0.4640 12144TIP3 H197941 10.458 7.109 9.363 0.6531 -1.3942 -0.5418 12144TIP3 H297942 10.349 7.099 9.258 -0.8608 1.3249 0.6587 12145TIP3 OH297943 7.809 4.003 8.938 0.5416 0.4014 0.0467 12145TIP3 H197944 7.727 4.051 8.952 0.1293 0.0461 -0.9955 12145TIP3 H297945 7.849 3.997 9.025 -0.6095 0.4650 0.6033 12146TIP3 OH297946 9.459 4.420 10.910 0.3088 -0.0406 -0.0458 12146TIP3 H197947 9.526 4.352 10.914 0.0360 -0.2772 0.4076 12146TIP3 H297948 9.455 4.443 10.817 0.6380 -0.4019 -0.1522 12147TIP3 OH297949 0.708 7.578 0.235 -0.1715 0.5003 -0.3431 12147TIP3 H197950 0.632 7.526 0.210 -1.1291 1.8746 -0.3738 12147TIP3 H297951 0.695 7.596 0.328 0.2334 0.5737 -0.2991 12148TIP3 OH297952 3.088 2.061 1.546 -0.8279 0.2637 0.0253 12148TIP3 H197953 3.013 2.049 1.487 -1.2155 -1.3269 0.7803 12148TIP3 H297954 3.060 2.021 1.628 0.3912 0.7947 0.7146 12149TIP3 OH297955 3.179 7.249 3.166 0.7348 -0.2908 -0.6793 12149TIP3 H197956 3.271 7.234 3.145 0.8706 -0.5018 0.0250 12149TIP3 H297957 3.172 7.344 3.178 1.0044 -0.3410 -0.1020 12150TIP3 OH297958 2.481 10.707 1.175 -0.3105 -0.1736 -0.0427 12150TIP3 H197959 2.489 10.740 1.265 1.1890 -0.1437 -0.1692 12150TIP3 H297960 2.568 10.720 1.137 -0.2603 -2.3005 -0.7660 12151TIP3 OH297961 6.667 0.330 0.797 -0.1467 0.0047 0.2532 12151TIP3 H197962 6.718 0.253 0.821 1.0235 1.2313 2.0369 12151TIP3 H297963 6.589 0.296 0.754 0.4651 -2.1433 0.7459 12152TIP3 OH297964 2.754 2.168 0.722 0.2274 0.0333 0.4701 12152TIP3 H197965 2.694 2.241 0.737 -1.0853 -0.7862 -0.4599 12152TIP3 H297966 2.828 2.207 0.676 0.7229 1.1762 2.1500 12153TIP3 OH297967 11.338 10.554 0.417 -0.2531 0.1298 0.3052 12153TIP3 H197968 11.401 10.599 0.473 2.2330 -1.4679 -0.9860 12153TIP3 H297969 11.305 10.622 0.358 1.3890 0.8165 0.1203 12154TIP3 OH297970 2.722 5.538 0.627 0.2404 0.4425 -0.0060 12154TIP3 H197971 2.714 5.607 0.561 0.7279 -0.1264 -0.6578 12154TIP3 H297972 2.636 5.496 0.628 0.4209 0.0434 -0.7353 12155TIP3 OH297973 5.448 7.522 10.134 0.2129 0.4572 -0.2420 12155TIP3 H197974 5.441 7.437 10.090 0.9077 0.2379 0.0625 12155TIP3 H297975 5.542 7.537 10.144 0.1411 -0.3596 2.7872 12156TIP3 OH297976 5.077 11.054 10.149 -0.0240 0.1641 0.3265 12156TIP3 H197977 5.170 11.042 10.168 0.8009 1.7744 -2.1941 12156TIP3 H297978 5.043 11.103 10.224 1.2290 -0.1364 1.1199 12157TIP3 OH297979 5.671 9.070 1.545 0.3296 0.0234 -0.4609 12157TIP3 H197980 5.764 9.095 1.542 0.5429 -0.2524 1.8071 12157TIP3 H297981 5.626 9.150 1.571 -0.4223 0.7226 -3.5201 12158TIP3 OH297982 3.893 0.168 7.295 -0.3345 0.3666 -0.2737 12158TIP3 H197983 3.933 0.082 7.279 0.2486 0.9417 -2.0539 12158TIP3 H297984 3.964 0.230 7.283 -0.5032 1.1012 2.0047 12159TIP3 OH297985 5.323 2.485 0.364 0.2580 0.0148 -0.0921 12159TIP3 H197986 5.392 2.517 0.307 -1.2003 1.1484 -1.3125 12159TIP3 H297987 5.245 2.483 0.308 -0.3253 -3.2269 0.6110 12160TIP3 OH297988 0.799 10.658 3.790 0.2542 1.0434 -0.0938 12160TIP3 H197989 0.814 10.575 3.744 -2.0419 0.6543 -0.2415 12160TIP3 H297990 0.788 10.722 3.719 -2.4123 0.6036 -0.1562 12161TIP3 OH297991 7.651 5.161 9.558 -0.4493 0.6137 0.3662 12161TIP3 H197992 7.697 5.209 9.488 -1.2942 0.7862 -0.0809 12161TIP3 H297993 7.703 5.082 9.570 0.4622 1.2038 0.4898 12162TIP3 OH297994 3.701 0.389 1.022 -0.7852 -0.3021 0.4573 12162TIP3 H197995 3.631 0.325 1.034 0.2490 -1.2833 1.4746 12162TIP3 H297996 3.660 0.461 0.973 -2.1718 -1.3858 -0.0284 12163TIP3 OH297997 7.071 10.374 8.600 0.6819 0.3213 0.1205 12163TIP3 H197998 7.047 10.385 8.692 1.0469 2.0176 0.0615 12163TIP3 H297999 7.088 10.281 8.589 -2.7341 -0.5204 0.9086 12164TIP3 OH298000 7.775 12.085 2.764 0.3656 0.0663 0.0936 12164TIP3 H198001 7.743 12.004 2.724 0.8634 0.5935 -1.4528 12164TIP3 H298002 7.699 12.144 2.763 0.8448 0.7339 -1.9699 12165TIP3 OH298003 11.209 7.036 7.820 -0.0812 -0.0111 0.1328 12165TIP3 H198004 11.150 7.018 7.893 -0.2271 0.4117 0.1240 12165TIP3 H298005 11.270 6.962 7.819 0.6328 0.5377 1.3896 12166TIP3 OH298006 7.731 3.893 9.870 -0.4925 0.5038 -0.1557 12166TIP3 H198007 7.697 3.805 9.883 -0.5631 0.0026 -3.0750 12166TIP3 H298008 7.752 3.897 9.777 0.4895 3.2480 0.0958 12167TIP3 OH298009 10.206 1.603 2.457 0.5683 0.2480 0.1527 12167TIP3 H198010 10.254 1.543 2.515 -0.9689 0.4269 1.7039 12167TIP3 H298011 10.274 1.656 2.416 1.7486 0.0675 1.7609 12168TIP3 OH298012 10.705 11.906 2.857 0.1113 0.2977 0.3494 12168TIP3 H198013 10.645 11.912 2.932 -1.2748 1.0806 -0.7587 12168TIP3 H298014 10.685 11.821 2.818 -0.4072 0.6087 -0.0886 12169TIP3 OH298015 4.003 11.622 10.625 -0.5965 -0.0815 0.0841 12169TIP3 H198016 4.039 11.655 10.542 -0.5005 0.4584 0.3376 12169TIP3 H298017 3.918 11.666 10.633 -1.0356 -0.8630 -0.1936 12170TIP3 OH298018 11.800 0.572 0.281 -0.5978 0.1595 0.0765 12170TIP3 H198019 11.811 0.477 0.269 -0.0532 0.4206 -1.8953 12170TIP3 H298020 11.755 0.581 0.365 0.8165 -1.7629 1.1175 12171TIP3 OH298021 7.876 6.577 1.443 0.3638 0.2254 -0.3132 12171TIP3 H198022 7.943 6.616 1.388 1.8974 -1.7971 -0.0172 12171TIP3 H298023 7.805 6.640 1.444 2.3836 2.6335 -0.3669 12172TIP3 OH298024 7.318 1.138 1.111 -0.1083 0.0071 0.7258 12172TIP3 H198025 7.230 1.115 1.141 -1.1535 0.7266 -1.5118 12172TIP3 H298026 7.333 1.079 1.037 0.8619 0.5973 0.4469 12173TIP3 OH298027 5.295 11.082 2.826 0.0030 0.3954 0.6034 12173TIP3 H198028 5.241 11.036 2.762 0.6181 -1.6202 1.4596 12173TIP3 H298029 5.354 11.015 2.860 -1.2072 0.9884 4.3029 12174TIP3 OH298030 5.178 1.860 10.824 0.1246 0.0501 0.0233 12174TIP3 H198031 5.104 1.849 10.764 -1.0097 -0.8897 1.5144 12174TIP3 H298032 5.150 1.929 10.883 0.5246 -0.1721 0.4745 12175TIP3 OH298033 11.795 3.642 7.292 0.4478 0.9926 -0.2810 12175TIP3 H198034 11.768 3.566 7.345 -1.1586 1.0238 -0.9848 12175TIP3 H298035 11.773 3.718 7.346 -1.7219 1.0447 -1.1322 12176TIP3 OH298036 10.730 10.563 1.231 0.5698 -0.0296 -0.3198 12176TIP3 H198037 10.809 10.606 1.263 -0.9852 0.6299 3.0745 12176TIP3 H298038 10.667 10.634 1.221 -0.0252 -0.7157 -1.6079 12177TIP3 OH298039 0.186 2.905 1.202 0.2873 -0.0883 -0.0342 12177TIP3 H198040 0.099 2.936 1.229 0.5076 0.1870 0.3800 12177TIP3 H298041 0.239 2.910 1.282 1.3059 1.9756 -0.7502 12178TIP3 OH298042 6.964 11.213 7.815 0.2145 -0.1648 -0.2086 12178TIP3 H198043 6.978 11.300 7.779 -1.7385 0.3097 0.0600 12178TIP3 H298044 6.960 11.226 7.909 0.7183 -0.6765 -0.1125 12179TIP3 OH298045 3.455 0.054 10.235 0.5705 0.2834 -0.2913 12179TIP3 H198046 3.386 0.025 10.295 2.2640 -0.5072 1.4015 12179TIP3 H298047 3.447 12.164 10.159 0.8787 -1.4914 0.9591 12180TIP3 OH298048 11.250 3.861 10.626 -0.7271 -0.6046 0.1883 12180TIP3 H198049 11.155 3.856 10.612 -0.7033 -1.3568 0.2894 12180TIP3 H298050 11.265 3.952 10.652 -1.1058 0.1967 -2.1329 12181TIP3 OH298051 4.332 1.007 0.897 -0.0753 0.3800 -0.3424 12181TIP3 H198052 4.343 1.038 0.987 1.5002 -0.7743 -0.0980 12181TIP3 H298053 4.415 1.029 0.854 -0.7956 0.8964 -1.5355 12182TIP3 OH298054 2.151 5.502 0.645 0.2477 0.0924 -0.5055 12182TIP3 H198055 2.139 5.486 0.552 -0.5835 -1.2277 -0.1887 12182TIP3 H298056 2.068 5.540 0.675 0.1689 -0.3592 -0.1322 12183TIP3 OH298057 6.705 1.903 10.012 0.2562 -0.0770 -0.3994 12183TIP3 H198058 6.713 1.867 10.101 -0.0685 3.2708 1.1341 12183TIP3 H298059 6.778 1.965 10.004 -0.6709 0.8962 -1.8134 12184TIP3 OH298060 8.625 1.320 0.132 -0.5324 -0.3571 -0.0798 12184TIP3 H198061 8.633 1.328 0.038 -0.1658 0.0517 -0.0128 12184TIP3 H298062 8.708 1.352 0.167 1.2792 -4.6641 0.1861 12185TIP3 OH298063 2.558 7.539 3.442 0.1943 0.3739 -0.3522 12185TIP3 H198064 2.632 7.493 3.482 0.2497 1.4325 0.8220 12185TIP3 H298065 2.511 7.471 3.395 1.7069 -0.3983 -0.8282 12186TIP3 OH298066 8.829 0.660 10.114 0.0305 -0.6395 -0.0749 12186TIP3 H198067 8.824 0.683 10.207 -2.0016 -1.3290 0.0267 12186TIP3 H298068 8.786 0.732 10.068 1.2144 -0.1963 -0.5312 12187TIP3 OH298069 7.488 11.541 2.968 -0.4574 0.0660 0.9437 12187TIP3 H198070 7.404 11.545 2.923 -1.1489 -0.2828 2.1752 12187TIP3 H298071 7.553 11.557 2.899 -1.5433 0.8601 0.0759 12188TIP3 OH298072 5.385 6.233 3.126 -0.5233 0.4262 -0.0548 12188TIP3 H198073 5.316 6.184 3.172 -0.6676 -0.9228 -1.6065 12188TIP3 H298074 5.448 6.166 3.100 -0.8364 1.0028 -2.4550 12189TIP3 OH298075 1.334 2.640 9.789 -0.5215 -0.5315 0.0275 12189TIP3 H198076 1.287 2.567 9.828 1.1552 -2.4581 -1.3319 12189TIP3 H298077 1.378 2.683 9.863 -1.1289 -1.1830 0.7799 12190TIP3 OH298078 1.610 4.628 10.968 0.0353 -0.1900 0.1607 12190TIP3 H198079 1.590 4.536 10.984 -1.1463 0.1666 0.8065 12190TIP3 H298080 1.554 4.676 11.029 -0.9425 1.0402 -1.6250 12191TIP3 OH298081 5.254 3.852 9.230 0.2306 -0.2238 -0.0057 12191TIP3 H198082 5.188 3.844 9.299 0.3580 2.0384 0.4465 12191TIP3 H298083 5.215 3.910 9.166 1.2109 -0.0412 -0.4564 12192TIP3 OH298084 8.492 5.444 8.450 0.3970 0.4622 -0.6406 12192TIP3 H198085 8.449 5.359 8.456 0.6098 0.3844 -0.1227 12192TIP3 H298086 8.434 5.497 8.396 0.6440 -0.2462 -1.6223 12193TIP3 OH298087 3.280 0.488 10.059 -0.4760 0.4893 -0.1471 12193TIP3 H198088 3.194 0.445 10.062 -0.0099 -0.5018 -0.5187 12193TIP3 H298089 3.342 0.416 10.050 0.2579 1.2878 -2.0287 12194TIP3 OH298090 2.535 10.888 0.289 -0.4210 -0.1323 0.4106 12194TIP3 H198091 2.604 10.893 0.355 -0.1091 -0.3358 0.1046 12194TIP3 H298092 2.506 10.797 0.291 -0.2517 -0.1974 0.1155 12195TIP3 OH298093 11.558 11.951 9.105 0.1251 -0.0118 0.4247 12195TIP3 H198094 11.631 11.914 9.156 -0.5763 -1.3667 0.4883 12195TIP3 H298095 11.488 11.887 9.114 -0.7291 0.7637 -0.5155 12196TIP3 OH298096 10.033 7.625 1.722 -1.1009 -0.0174 -0.0365 12196TIP3 H198097 9.997 7.553 1.670 -0.5378 -0.3088 -0.0387 12196TIP3 H298098 10.109 7.654 1.673 0.5993 -1.5708 1.4970 12197TIP3 OH298099 7.890 7.591 9.683 -0.6934 0.3883 -0.1036 12197TIP3 H198100 7.969 7.642 9.701 0.1671 -1.0622 0.4133 12197TIP3 H298101 7.818 7.653 9.696 0.2670 1.2745 1.2392 12198TIP3 OH298102 6.792 10.095 0.346 -0.1320 -0.0176 -0.1230 12198TIP3 H198103 6.821 10.082 0.436 -0.6439 -1.2694 -0.1206 12198TIP3 H298104 6.696 10.102 0.352 -0.0501 1.8887 -0.3698 12199TIP3 OH298105 10.768 6.513 3.136 0.4469 -0.1537 -0.5794 12199TIP3 H198106 10.787 6.448 3.203 0.9744 -1.3998 -1.8978 12199TIP3 H298107 10.822 6.487 3.062 -0.6772 0.7608 -1.7554 12200TIP3 OH298108 8.928 8.587 1.083 0.2565 0.5805 0.4753 12200TIP3 H198109 8.890 8.550 1.004 -0.9307 -2.7514 2.4304 12200TIP3 H298110 9.022 8.584 1.068 0.1556 -2.1695 -0.0012 12201TIP3 OH298111 5.512 0.396 2.742 0.1338 0.3363 0.2945 12201TIP3 H198112 5.596 0.355 2.764 -0.1854 -1.4092 -1.4013 12201TIP3 H298113 5.471 0.334 2.681 -1.2463 2.3520 -0.9525 12202TIP3 OH298114 9.490 9.346 10.734 0.2941 -0.2923 0.1695 12202TIP3 H198115 9.548 9.327 10.660 2.9605 1.6595 1.6072 12202TIP3 H298116 9.488 9.265 10.784 -0.6635 -1.2926 -1.3899 12203TIP3 OH298117 1.600 1.816 0.985 0.2688 -0.3674 -0.5461 12203TIP3 H198118 1.616 1.843 1.076 -1.5105 -1.3064 0.1011 12203TIP3 H298119 1.646 1.880 0.932 -0.2953 1.3993 1.0005 12204TIP3 OH298120 4.217 11.774 2.384 0.1231 0.1711 0.0443 12204TIP3 H198121 4.242 11.864 2.407 -1.3952 1.0481 -1.4805 12204TIP3 H298122 4.176 11.783 2.298 -1.6597 -1.7317 0.6476 12205TIP3 OH298123 0.948 7.800 10.793 0.2669 -0.0243 -0.2403 12205TIP3 H198124 0.978 7.887 10.768 0.0852 0.3914 0.9436 12205TIP3 H298125 0.928 7.806 10.886 -3.7730 -0.1653 -0.8854 12206TIP3 OH298126 8.200 2.882 3.504 -0.1202 -0.0112 -0.5325 12206TIP3 H198127 8.266 2.883 3.573 -0.3746 -0.6759 -0.2668 12206TIP3 H298128 8.236 2.936 3.434 1.1051 -1.0928 -0.7673 12207TIP3 OH298129 2.150 2.060 8.773 0.5114 -0.0376 0.0792 12207TIP3 H198130 2.147 1.965 8.758 -0.3519 0.1839 -1.3655 12207TIP3 H298131 2.088 2.075 8.844 0.6307 -0.5413 0.2983 12208TIP3 OH298132 1.473 4.463 9.247 -0.3564 -0.3681 0.2475 12208TIP3 H198133 1.443 4.551 9.221 1.8496 0.0500 -1.0474 12208TIP3 H298134 1.474 4.467 9.343 -1.7457 0.4856 0.2623 12209TIP3 OH298135 10.610 3.926 8.431 0.2665 0.0910 -0.8905 12209TIP3 H198136 10.684 3.988 8.432 1.3175 -1.0943 0.7085 12209TIP3 H298137 10.572 3.934 8.519 1.0449 -2.1851 -0.2875 12210TIP3 OH298138 11.936 5.059 3.102 -0.3183 0.0533 -0.7293 12210TIP3 H198139 11.897 5.132 3.054 1.6042 -0.1863 -2.8240 12210TIP3 H298140 11.972 5.001 3.034 2.0643 -0.6151 0.9463 12211TIP3 OH298141 10.535 1.742 9.962 -0.3688 -0.1363 -0.2127 12211TIP3 H198142 10.460 1.800 9.966 -0.1835 0.1631 -0.9564 12211TIP3 H298143 10.575 1.749 10.049 -0.4380 0.7210 -0.2412 12212TIP3 OH298144 8.039 9.911 0.592 -0.1581 0.7060 -0.0506 12212TIP3 H198145 8.025 9.893 0.499 0.9266 1.7773 -0.4426 12212TIP3 H298146 8.071 10.001 0.595 1.4142 0.1481 1.2097 12213TIP3 OH298147 8.173 9.598 3.736 -0.1616 0.0357 0.2349 12213TIP3 H198148 8.152 9.515 3.779 -0.5247 0.7543 1.5034 12213TIP3 H298149 8.243 9.636 3.789 -0.5559 0.9010 0.1619 12214TIP3 OH298150 0.370 2.370 8.933 0.4037 -0.4089 -0.0997 12214TIP3 H198151 0.334 2.429 8.866 -1.6949 -0.5959 0.7673 12214TIP3 H298152 0.409 2.429 8.997 2.2667 -0.2210 -1.3233 12215TIP3 OH298153 3.871 1.282 7.885 0.6721 0.1330 -0.5254 12215TIP3 H198154 3.930 1.317 7.952 1.0580 -0.6083 -0.4772 12215TIP3 H298155 3.783 1.293 7.923 0.9673 -1.9498 0.9170 12216TIP3 OH298156 9.696 7.146 10.892 -0.0657 0.2351 0.1459 12216TIP3 H198157 9.653 7.106 10.816 -2.9754 1.5750 0.9456 12216TIP3 H298158 9.663 7.236 10.893 2.2277 1.1368 1.3555 12217TIP3 OH298159 9.191 11.197 1.975 0.4670 0.2955 -0.2885 12217TIP3 H198160 9.234 11.175 1.892 -0.2513 -1.5490 -0.2255 12217TIP3 H298161 9.170 11.112 2.014 -1.6280 1.1264 0.5261 12218TIP3 OH298162 11.038 8.443 0.074 -0.9109 -0.6981 -0.1873 12218TIP3 H198163 10.973 8.495 0.027 0.6674 1.8539 0.2564 12218TIP3 H298164 11.107 8.426 0.010 -0.1904 0.1189 0.3423 12219TIP3 OH298165 5.079 8.467 8.574 -0.1769 -0.3782 0.8799 12219TIP3 H198166 5.101 8.388 8.526 -0.8784 1.4786 -2.8411 12219TIP3 H298167 5.163 8.509 8.593 0.0893 -0.3902 -0.2132 12220TIP3 OH298168 8.202 0.162 10.272 0.2266 -0.3296 -0.3405 12220TIP3 H198169 8.196 0.144 10.178 -1.4606 -0.4293 -0.2448 12220TIP3 H298170 8.148 0.095 10.313 -0.2037 0.5410 0.5821 12221TIP3 OH298171 0.821 6.663 3.049 0.1495 0.0736 0.2894 12221TIP3 H198172 0.887 6.730 3.068 1.0494 -0.1996 -1.6888 12221TIP3 H298173 0.745 6.712 3.019 -0.4439 0.3572 2.1023 12222TIP3 OH298174 1.041 9.213 3.502 -0.0923 -0.6704 -0.4740 12222TIP3 H198175 1.096 9.151 3.454 -0.5537 -1.1028 -0.4508 12222TIP3 H298176 1.042 9.181 3.593 -0.0232 -0.4231 -0.3867 12223TIP3 OH298177 8.228 9.676 3.132 -0.0804 -0.4364 -0.2072 12223TIP3 H198178 8.272 9.624 3.065 -0.1571 -1.9465 0.8680 12223TIP3 H298179 8.200 9.612 3.198 1.1843 1.1004 1.9445 12224TIP3 OH298180 4.859 7.687 9.748 0.0981 0.3488 -0.0882 12224TIP3 H198181 4.948 7.685 9.785 0.3825 0.5538 -0.7291 12224TIP3 H298182 4.822 7.601 9.769 0.5445 0.1630 -0.0378 12225TIP3 OH298183 11.334 8.389 0.618 -0.5672 0.6926 -0.4023 12225TIP3 H198184 11.412 8.405 0.566 -0.4100 0.6667 -0.1743 12225TIP3 H298185 11.293 8.475 0.628 0.7035 1.1224 1.5149 12226TIP3 OH298186 8.579 2.236 3.451 0.1043 -0.4432 -0.0613 12226TIP3 H198187 8.614 2.156 3.491 0.6277 -0.1874 -0.0111 12226TIP3 H298188 8.607 2.307 3.509 -0.0424 -0.1816 -0.3073 12227TIP3 OH298189 9.714 4.858 3.143 0.7238 -0.5901 0.4631 12227TIP3 H198190 9.773 4.791 3.109 0.1897 -0.9091 0.1638 12227TIP3 H298191 9.666 4.814 3.213 1.8685 0.0779 1.7236 12228TIP3 OH298192 9.807 11.108 7.998 0.3413 0.2371 0.0809 12228TIP3 H198193 9.717 11.139 7.989 -0.8320 -2.9273 -0.4382 12228TIP3 H298194 9.850 11.136 7.918 -0.3850 1.0923 -0.0329 12229TIP3 OH298195 9.320 11.685 1.374 0.4353 0.2614 0.5393 12229TIP3 H198196 9.373 11.756 1.338 -1.9592 1.3669 -1.1208 12229TIP3 H298197 9.282 11.722 1.453 1.0698 -0.0596 1.0014 12230TIP3 OH298198 12.143 0.019 9.119 0.6555 0.2100 0.0413 12230TIP3 H198199 12.107 0.091 9.171 0.8966 0.1772 0.2523 12230TIP3 H298200 0.028 0.062 9.052 -0.4585 0.3083 -0.8192 12231TIP3 OH298201 3.993 9.476 8.751 -0.0962 -0.3847 -0.7401 12231TIP3 H198202 4.012 9.535 8.677 -1.1319 0.2289 -0.5351 12231TIP3 H298203 3.925 9.418 8.718 1.4850 -2.0464 -1.2082 12232TIP3 OH298204 8.866 2.791 1.009 -0.1898 0.6198 -0.5515 12232TIP3 H198205 8.905 2.879 1.012 0.4110 0.3658 -0.7114 12232TIP3 H298206 8.843 2.778 0.917 -0.5969 0.7385 -0.4706 12233TIP3 OH298207 4.578 2.093 1.782 -0.2143 0.1910 -0.3341 12233TIP3 H198208 4.649 2.157 1.774 0.2146 -0.1924 0.2694 12233TIP3 H298209 4.622 2.008 1.776 -0.5853 -0.0541 0.2738 12234TIP3 OH298210 4.101 3.068 2.934 -0.0283 0.1970 0.2380 12234TIP3 H198211 4.181 3.044 2.981 -0.8671 -1.6536 0.8052 12234TIP3 H298212 4.038 3.089 3.004 -1.1299 -2.0690 0.0199 12235TIP3 OH298213 1.941 8.234 2.798 -0.2594 0.1988 -0.0631 12235TIP3 H198214 1.976 8.282 2.723 -0.1873 0.7736 0.3294 12235TIP3 H298215 1.946 8.296 2.870 -1.1132 -0.0603 0.2299 12236TIP3 OH298216 0.685 2.270 2.655 -0.0380 -0.0170 0.0227 12236TIP3 H198217 0.780 2.261 2.665 -0.1284 0.7395 1.9127 12236TIP3 H298218 0.673 2.298 2.564 1.4922 -0.5467 -0.3822 12237TIP3 OH298219 1.064 9.669 9.239 0.3349 0.0120 0.2205 12237TIP3 H198220 1.090 9.683 9.148 0.9919 -2.2984 -0.0342 12237TIP3 H298221 1.053 9.757 9.275 -0.6025 0.9932 -2.2412 12238TIP3 OH298222 0.018 0.660 1.916 0.2491 0.5955 -0.0650 12238TIP3 H198223 0.024 0.736 1.973 -1.3639 0.4092 0.4060 12238TIP3 H298224 12.153 0.694 1.833 0.9143 0.6145 -0.3227 12239TIP3 OH298225 2.500 1.936 8.630 -0.3973 0.0911 -0.2680 12239TIP3 H198226 2.461 1.896 8.552 0.7194 -1.2609 -0.1761 12239TIP3 H298227 2.578 1.981 8.597 -1.8577 2.6693 -0.4315 12240TIP3 OH298228 4.439 1.737 1.150 0.1549 -0.2231 -0.4454 12240TIP3 H198229 4.392 1.659 1.180 -1.3738 0.6976 -0.2923 12240TIP3 H298230 4.531 1.712 1.153 -0.0030 -0.9491 2.8648 12241TIP3 OH298231 0.929 10.087 10.481 0.4578 0.2958 -0.2992 12241TIP3 H198232 1.021 10.094 10.509 0.2870 -2.4790 1.3264 12241TIP3 H298233 0.931 10.112 10.388 3.1839 -1.1996 -0.7681 12242TIP3 OH298234 11.577 2.367 3.933 -0.2770 0.3074 -0.3161 12242TIP3 H198235 11.547 2.363 3.842 1.3067 -0.5197 -0.8504 12242TIP3 H298236 11.500 2.346 3.985 -1.3399 1.2970 -1.4238 12243TIP3 OH298237 3.031 8.677 9.172 -0.0013 -0.0857 -0.2203 12243TIP3 H198238 3.113 8.635 9.147 1.4060 1.3091 1.7646 12243TIP3 H298239 2.983 8.610 9.221 0.4121 -0.5839 -0.4843 12244TIP3 OH298240 6.028 6.657 9.558 0.1734 -0.2129 -0.1543 12244TIP3 H198241 6.071 6.691 9.637 0.9602 0.2471 -0.7680 12244TIP3 H298242 6.012 6.734 9.504 -0.8857 -0.4550 -0.2127 12245TIP3 OH298243 11.480 2.239 8.815 0.2439 0.0747 -0.7852 12245TIP3 H198244 11.458 2.291 8.737 -0.6686 -1.0214 -1.2913 12245TIP3 H298245 11.472 2.148 8.786 1.2744 -0.3559 0.2266 12246TIP3 OH298246 4.787 0.963 0.976 -0.2582 -0.4351 -0.1266 12246TIP3 H198247 4.875 0.939 1.003 -0.5263 0.1420 1.3691 12246TIP3 H298248 4.730 0.900 1.021 -0.7349 0.7110 0.9428 12247TIP3 OH298249 6.967 11.230 9.929 -0.6889 -0.3308 0.3370 12247TIP3 H198250 6.916 11.161 9.972 -2.0301 -0.1367 -0.8954 12247TIP3 H298251 7.058 11.208 9.950 -1.1923 -1.3408 1.6088 12248TIP3 OH298252 2.576 7.449 3.066 0.2086 0.6386 -0.0140 12248TIP3 H198253 2.542 7.446 3.155 -1.2988 0.1359 -0.5793 12248TIP3 H298254 2.599 7.541 3.052 -1.7314 1.1785 0.1157 12249TIP3 OH298255 6.358 4.588 10.956 0.1344 -0.0034 0.5091 12249TIP3 H198256 6.326 4.545 10.877 0.9483 -0.7649 0.5675 12249TIP3 H298257 6.330 4.679 10.948 0.8990 0.1298 -1.0606 12250TIP3 OH298258 11.143 4.128 2.409 0.0416 0.1914 0.2295 12250TIP3 H198259 11.090 4.128 2.488 0.1232 -1.1386 0.2986 12250TIP3 H298260 11.089 4.082 2.344 0.0891 1.0249 -0.4313 12251TIP3 OH298261 6.026 0.323 1.646 -0.2161 -0.2622 0.3075 12251TIP3 H198262 6.019 0.344 1.553 -0.9282 2.3065 0.8798 12251TIP3 H298263 5.949 0.268 1.664 -0.1625 -0.6450 -0.5494 12252TIP3 OH298264 10.018 9.157 3.393 0.1218 0.1212 -0.0587 12252TIP3 H198265 10.045 9.160 3.301 -1.3387 2.6991 -0.5187 12252TIP3 H298266 10.090 9.197 3.441 -0.6459 2.3209 -0.6328 12253TIP3 OH298267 4.927 10.828 10.187 -0.3992 0.1669 -0.5778 12253TIP3 H198268 4.957 10.919 10.175 -3.7001 1.3094 -1.1104 12253TIP3 H298269 4.917 10.819 10.282 -0.5102 0.5296 -0.5514 12254TIP3 OH298270 0.995 2.506 1.094 0.4783 0.8616 0.1330 12254TIP3 H198271 1.008 2.471 1.006 -0.1099 2.6685 -0.7311 12254TIP3 H298272 1.083 2.526 1.125 0.6769 0.3853 -0.1048 12255TIP3 OH298273 8.159 3.078 8.226 0.2326 -0.0434 -0.0285 12255TIP3 H198274 8.082 3.129 8.201 -1.6242 -2.9022 -0.6370 12255TIP3 H298275 8.205 3.063 8.143 2.3725 2.7664 0.4804 12256TIP3 OH298276 3.396 7.326 10.760 0.5562 -0.5263 -0.2775 12256TIP3 H198277 3.472 7.380 10.786 -0.2526 -0.0848 1.3110 12256TIP3 H298278 3.434 7.256 10.707 1.9575 0.2281 -0.3338 12257TIP3 OH298279 11.379 5.683 2.111 0.6072 0.4554 -0.2704 12257TIP3 H198280 11.379 5.595 2.073 -0.2854 0.1826 0.3261 12257TIP3 H298281 11.400 5.740 2.037 -2.0290 0.0308 -1.4803 12258TIP3 OH298282 1.760 1.575 10.930 -0.4145 -0.1701 0.0301 12258TIP3 H198283 1.684 1.616 10.889 -0.5259 -1.0523 -0.6702 12258TIP3 H298284 1.835 1.612 10.883 -0.3914 0.6711 0.6957 12259TIP3 OH298285 1.015 2.790 9.078 0.3852 0.1902 -0.8767 12259TIP3 H198286 0.936 2.787 9.023 -0.5919 -1.7688 0.5185 12259TIP3 H298287 1.082 2.746 9.025 -0.0516 -0.1094 -1.1890 12260TIP3 OH298288 8.064 9.410 10.318 0.3305 0.4274 -0.2890 12260TIP3 H198289 7.986 9.397 10.264 -0.2803 0.8516 0.4738 12260TIP3 H298290 8.086 9.502 10.307 0.1870 0.5220 0.2028 12261TIP3 OH298291 4.367 5.422 1.417 0.6296 -0.2492 0.3212 12261TIP3 H198292 4.447 5.376 1.443 -0.0593 -1.3009 0.6627 12261TIP3 H298293 4.338 5.466 1.497 1.1494 0.6013 0.0584 12262TIP3 OH298294 3.485 4.233 3.545 0.6262 0.3941 -0.2014 12262TIP3 H198295 3.547 4.160 3.540 0.8881 0.7154 -2.6611 12262TIP3 H298296 3.481 4.268 3.456 -3.5499 0.0221 -0.3500 12263TIP3 OH298297 0.188 10.875 1.440 0.5913 0.2256 -0.0647 12263TIP3 H198298 0.101 10.868 1.402 0.9366 0.1307 -0.8543 12263TIP3 H298299 0.243 10.817 1.387 1.1724 0.4141 0.3140 12264TIP3 OH298300 3.488 8.221 10.249 0.2268 -0.9040 0.0613 12264TIP3 H198301 3.465 8.190 10.162 1.3267 -0.7823 -0.2747 12264TIP3 H298302 3.413 8.196 10.303 -0.2271 -1.4548 -0.8027 12265TIP3 OH298303 6.435 3.019 10.678 -0.9020 -0.1958 0.3455 12265TIP3 H198304 6.377 3.013 10.754 0.6402 0.1407 1.6004 12265TIP3 H298305 6.431 2.933 10.637 -1.1455 -0.6392 1.2860 12266TIP3 OH298306 8.274 6.936 3.229 -0.1935 0.4539 0.3477 12266TIP3 H198307 8.338 6.938 3.158 -0.9532 -0.3582 -0.3754 12266TIP3 H298308 8.202 6.884 3.195 -1.3223 1.4918 1.0910 12267TIP3 OH298309 0.989 10.955 2.673 0.6010 0.6179 0.2641 12267TIP3 H198310 0.993 11.037 2.625 0.6747 0.5753 0.1970 12267TIP3 H298311 1.075 10.915 2.660 -0.2929 -0.7903 -2.0502 12268TIP3 OH298312 11.928 5.013 10.887 0.2166 -0.2129 -0.4054 12268TIP3 H198313 11.980 5.000 10.808 -0.3988 -0.1392 -0.8311 12268TIP3 H298314 11.915 4.924 10.922 1.2373 -0.1720 0.1152 12269TIP3 OH298315 11.699 0.599 9.476 0.3915 -0.1075 0.0686 12269TIP3 H198316 11.731 0.555 9.554 1.4660 -2.4870 -1.5944 12269TIP3 H298317 11.671 0.686 9.507 2.5440 -0.2265 2.7265 12270TIP3 OH298318 6.344 0.324 0.970 0.0048 -0.6240 0.0860 12270TIP3 H198319 6.385 0.246 0.935 -1.0249 -1.1678 0.0555 12270TIP3 H298320 6.413 0.368 1.018 1.6984 0.4703 -3.0199 12271TIP3 OH298321 4.847 4.601 1.771 -0.3516 0.0476 0.0569 12271TIP3 H198322 4.940 4.589 1.790 0.0018 0.2115 -1.4076 12271TIP3 H298323 4.817 4.515 1.743 0.1355 0.5531 -2.3244 12272TIP3 OH298324 2.974 4.994 1.094 -0.5833 -0.3214 0.3307 12272TIP3 H198325 2.928 5.077 1.112 1.2686 0.6885 0.6463 12272TIP3 H298326 3.011 5.005 1.007 -0.8082 -1.0538 0.1387 12273TIP3 OH298327 3.533 1.915 1.890 -0.0237 0.4172 0.1139 12273TIP3 H198328 3.492 1.997 1.915 -3.3215 -0.2884 -2.3527 12273TIP3 H298329 3.462 1.851 1.891 1.6216 -1.5869 -1.6409 12274TIP3 OH298330 11.485 10.568 9.414 0.5972 -0.2517 -0.1311 12274TIP3 H198331 11.542 10.492 9.419 0.7520 -0.1039 0.4303 12274TIP3 H298332 11.396 10.532 9.409 0.6899 -0.4696 -0.2213 12275TIP3 OH298333 3.857 9.642 3.901 -0.3598 -0.1254 -0.3026 12275TIP3 H198334 3.846 9.653 3.806 -0.0361 1.1462 -0.2107 12275TIP3 H298335 3.776 9.676 3.939 -1.3118 -2.4028 -0.1808 12276TIP3 OH298336 9.467 1.881 7.938 0.1163 0.6500 -0.2142 12276TIP3 H198337 9.518 1.907 8.014 -1.4571 3.2949 0.0742 12276TIP3 H298338 9.388 1.842 7.974 0.4820 -0.4424 -0.5727 12277TIP3 OH298339 0.190 6.099 10.014 -0.6754 -0.5742 -0.0418 12277TIP3 H198340 0.188 6.046 9.934 -1.7629 -1.7975 0.7474 12277TIP3 H298341 0.111 6.153 10.008 -0.2070 0.0970 -0.2679 12278TIP3 OH298342 7.633 8.683 0.782 -0.1712 0.4184 0.6642 12278TIP3 H198343 7.665 8.672 0.871 -0.1755 -0.1612 0.5985 12278TIP3 H298344 7.687 8.753 0.745 2.8621 -2.1610 -0.2792 12279TIP3 OH298345 2.715 12.159 0.245 0.1371 0.6668 0.1979 12279TIP3 H198346 2.754 12.150 0.158 1.1017 0.4307 0.6359 12279TIP3 H298347 2.787 12.138 0.305 -0.2705 1.6810 1.0691 12280TIP3 OH298348 1.328 3.075 1.878 0.2231 -0.3635 0.8913 12280TIP3 H198349 1.372 3.148 1.836 -0.2102 0.1993 1.3973 12280TIP3 H298350 1.289 3.025 1.806 0.3052 0.0493 0.5613 12281TIP3 OH298351 5.287 0.949 1.626 -0.7282 -0.4985 0.1662 12281TIP3 H198352 5.289 1.034 1.582 -0.9548 -0.9718 -0.8001 12281TIP3 H298353 5.340 0.961 1.705 0.3844 0.1647 -0.6513 12282TIP3 OH298354 6.966 6.300 0.998 -0.0980 0.1555 -0.7752 12282TIP3 H198355 6.993 6.385 1.031 0.0490 0.6468 -2.0985 12282TIP3 H298356 7.015 6.289 0.917 1.2405 -2.0059 0.2549 12283TIP3 OH298357 6.592 6.496 1.866 0.6841 -0.1846 0.4622 12283TIP3 H198358 6.632 6.421 1.909 1.0247 -0.9124 -1.0680 12283TIP3 H298359 6.661 6.532 1.810 0.3823 1.0086 0.8167 12284TIP3 OH298360 1.293 6.592 0.519 0.1917 0.1209 -0.1693 12284TIP3 H198361 1.302 6.570 0.426 -1.5669 1.3874 -0.6777 12284TIP3 H298362 1.370 6.644 0.540 0.1875 0.5208 -1.1410 12285TIP3 OH298363 1.003 11.951 1.993 0.3681 0.3777 0.7708 12285TIP3 H198364 1.033 12.014 1.927 -1.7994 -1.7180 -2.5425 12285TIP3 H298365 0.911 11.972 2.006 0.5756 0.2715 2.7188 12286TIP3 OH298366 4.672 0.688 7.670 0.6312 -0.1456 0.2166 12286TIP3 H198367 4.718 0.643 7.740 -0.6565 -1.0259 0.5289 12286TIP3 H298368 4.605 0.626 7.641 0.7640 0.4145 -1.4061 12287TIP3 OH298369 3.427 6.916 8.341 -0.7891 -0.0862 0.3663 12287TIP3 H198370 3.505 6.863 8.358 -0.7309 -0.1770 -0.1580 12287TIP3 H298371 3.365 6.856 8.300 -1.5946 -0.3065 1.8648 12288TIP3 OH298372 5.194 8.747 7.961 -0.6273 0.1855 -0.3334 12288TIP3 H198373 5.289 8.741 7.947 -0.4292 0.0230 0.9388 12288TIP3 H298374 5.185 8.770 8.053 -1.8457 -0.6672 -0.2128 12289TIP3 OH298375 11.380 9.854 7.754 0.8882 -0.1861 -0.1256 12289TIP3 H198376 11.325 9.883 7.681 1.2606 1.6255 0.2637 12289TIP3 H298377 11.398 9.762 7.736 -0.7534 -0.3290 -1.2152 12290TIP3 OH298378 6.350 4.209 2.066 0.3994 0.0573 0.3087 12290TIP3 H198379 6.434 4.237 2.102 0.6102 2.3840 -1.7042 12290TIP3 H298380 6.369 4.189 1.974 -1.2794 0.9869 -0.2770 12291TIP3 OH298381 6.652 1.404 8.846 0.3439 0.0757 -0.1322 12291TIP3 H198382 6.731 1.367 8.807 -0.4091 -0.5762 -1.1060 12291TIP3 H298383 6.615 1.333 8.899 0.0810 0.1643 -0.1928 12292TIP3 OH298384 6.674 0.157 9.556 -0.0591 -0.2786 -0.6170 12292TIP3 H198385 6.597 0.102 9.570 -0.7054 1.1688 2.4152 12292TIP3 H298386 6.647 0.220 9.489 -0.6070 -1.2798 -1.3687 12293TIP3 OH298387 3.741 8.589 10.928 -0.1549 0.3200 -0.2998 12293TIP3 H198388 3.673 8.557 10.869 -0.6656 -0.8762 0.8959 12293TIP3 H298389 3.802 8.517 10.936 0.1716 0.6478 0.2328 12294TIP3 OH298390 2.122 5.494 11.049 -0.4784 0.1336 -0.7259 12294TIP3 H198391 2.034 5.521 0.006 -0.7577 -0.7023 -0.7884 12294TIP3 H298392 2.110 5.411 11.003 0.5407 -1.1921 1.3012 12295TIP3 OH298393 6.871 0.273 9.290 0.6698 0.0257 -0.0426 12295TIP3 H198394 6.898 0.359 9.257 3.1666 -0.0407 1.5937 12295TIP3 H298395 6.909 0.211 9.228 0.2150 0.0339 -0.3388 12296TIP3 OH298396 5.595 10.475 8.290 0.0389 0.7660 -0.3839 12296TIP3 H198397 5.525 10.445 8.348 1.8795 -2.8192 0.2651 12296TIP3 H298398 5.575 10.434 8.205 1.1559 -0.0600 -0.2634 12297TIP3 OH298399 11.817 11.534 2.577 -0.5173 -0.3743 -0.5250 12297TIP3 H198400 11.868 11.507 2.501 0.2153 0.9776 -0.5351 12297TIP3 H298401 11.871 11.510 2.652 0.5284 1.6695 -0.5479 12298TIP3 OH298402 8.829 9.621 8.158 0.7291 -0.1469 -0.1562 12298TIP3 H198403 8.903 9.564 8.138 0.7798 0.0946 -0.6792 12298TIP3 H298404 8.844 9.699 8.103 0.1638 -0.0375 -0.1573 12299TIP3 OH298405 1.687 6.047 2.181 -0.3079 0.4432 -0.1866 12299TIP3 H198406 1.705 5.975 2.241 1.0004 -0.0782 -1.1489 12299TIP3 H298407 1.768 6.057 2.130 -1.1656 1.2156 -1.4696 12300TIP3 OH298408 11.097 8.759 9.232 -0.0276 0.0325 0.4262 12300TIP3 H198409 11.118 8.852 9.238 0.0752 0.1613 -1.4621 12300TIP3 H298410 11.023 8.755 9.172 -2.1344 -0.8778 2.8563 12301TIP3 OH298411 0.215 9.108 10.826 0.1319 0.3877 0.5149 12301TIP3 H198412 0.245 9.176 10.765 -1.4473 1.7415 1.1886 12301TIP3 H298413 0.232 9.026 10.779 -0.3843 1.3353 -1.4730 12302TIP3 OH298414 2.917 0.930 10.969 0.2045 -0.4880 0.0639 12302TIP3 H198415 2.966 0.937 10.887 -0.8276 -3.5438 -0.9492 12302TIP3 H298416 2.985 0.927 11.037 1.0938 1.5660 -0.6484 12303TIP3 OH298417 9.582 6.985 2.346 -0.0558 -0.9703 0.4942 12303TIP3 H198418 9.602 6.959 2.256 0.5617 2.7663 -0.6063 12303TIP3 H298419 9.487 6.990 2.350 -0.0510 0.3684 -0.5042 12304TIP3 OH298420 2.231 4.033 10.875 -0.4793 0.2150 0.3857 12304TIP3 H198421 2.150 4.047 10.925 -2.1928 -0.6045 -1.9600 12304TIP3 H298422 2.261 3.947 10.903 -1.3101 -0.1595 0.1644 12305TIP3 OH298423 1.432 1.712 2.244 0.1689 0.2232 0.1330 12305TIP3 H198424 1.505 1.719 2.306 -0.3078 -1.1756 0.9095 12305TIP3 H298425 1.389 1.797 2.248 2.1817 1.3947 -0.9555 12306TIP3 OH298426 1.966 3.339 10.008 0.3350 0.0101 0.0044 12306TIP3 H198427 2.021 3.402 9.961 1.2639 -0.4614 0.4319 12306TIP3 H298428 1.972 3.367 10.100 -0.0681 -0.0957 0.0618 12307TIP3 OH298429 7.444 2.738 8.917 0.2267 0.3093 0.1015 12307TIP3 H198430 7.358 2.778 8.901 -0.0022 -0.5293 -0.8834 12307TIP3 H298431 7.494 2.757 8.838 0.4579 -0.4371 0.0633 12308TIP3 OH298432 0.758 4.639 1.290 0.2716 0.1179 -0.2277 12308TIP3 H198433 0.774 4.660 1.198 0.0657 -0.6657 -0.4513 12308TIP3 H298434 0.765 4.723 1.336 2.5840 0.2013 -0.6372 12309TIP3 OH298435 6.935 1.645 3.379 0.5725 -0.0009 0.0310 12309TIP3 H198436 6.987 1.660 3.300 -0.1463 -1.2456 -0.7217 12309TIP3 H298437 6.858 1.701 3.368 0.2504 -0.5131 -0.3952 12310TIP3 OH298438 3.194 1.351 0.493 -0.5625 -0.3398 0.1132 12310TIP3 H198439 3.113 1.321 0.450 -0.6356 0.2044 -0.1489 12310TIP3 H298440 3.164 1.403 0.567 -0.4497 -0.3352 0.1557 12311TIP3 OH298441 2.906 9.392 10.258 0.5348 -0.3624 0.2895 12311TIP3 H198442 2.930 9.454 10.326 0.0390 0.4365 -0.2431 12311TIP3 H298443 2.872 9.316 10.305 -3.1512 1.5023 0.9671 12312TIP3 OH298444 10.991 11.381 2.052 -0.1378 0.1931 -0.4909 12312TIP3 H198445 11.060 11.415 2.109 0.4182 0.7110 -1.4476 12312TIP3 H298446 10.957 11.304 2.099 -0.2697 1.0733 0.9157 12313TIP3 OH298447 10.194 6.895 2.555 -0.2208 0.1557 0.2149 12313TIP3 H198448 10.182 6.911 2.461 0.1713 -1.0112 -0.0515 12313TIP3 H298449 10.164 6.805 2.567 0.4188 0.0492 1.0771 12314TIP3 OH298450 5.366 7.460 3.025 -0.1917 0.2024 0.0036 12314TIP3 H198451 5.387 7.381 3.076 2.5225 0.5299 -0.4520 12314TIP3 H298452 5.345 7.428 2.938 -1.6980 -0.1451 0.4668 12315TIP3 OH298453 10.427 3.729 1.658 -0.1281 0.0716 0.1742 12315TIP3 H198454 10.414 3.683 1.741 -1.9476 0.8664 0.3706 12315TIP3 H298455 10.522 3.724 1.643 0.1313 -0.8592 1.8323 12316TIP3 OH298456 6.983 6.491 3.908 0.0255 0.0315 0.4933 12316TIP3 H198457 6.889 6.483 3.920 -0.1668 1.8033 0.4589 12316TIP3 H298458 7.021 6.439 3.979 -0.9310 -1.7237 -0.2175 12317TIP3 OH298459 6.714 9.546 1.852 -0.1581 -0.3445 0.4912 12317TIP3 H198460 6.666 9.588 1.781 1.5494 -1.2399 -1.2973 12317TIP3 H298461 6.653 9.547 1.926 -1.7706 1.2296 -0.7546 12318TIP3 OH298462 10.934 10.293 0.154 -0.8087 -0.2886 -0.2181 12318TIP3 H198463 10.922 10.374 0.203 -0.8658 -0.3231 -0.1758 12318TIP3 H298464 10.938 10.225 0.221 -1.3918 -0.3958 -0.2878 12319TIP3 OH298465 5.083 1.609 9.675 0.7671 0.0611 -0.1261 12319TIP3 H198466 5.058 1.625 9.766 -0.2797 0.6679 -0.5056 12319TIP3 H298467 5.048 1.522 9.657 0.3614 0.2268 -0.1537 12320TIP3 OH298468 3.057 11.452 10.559 -0.3110 -0.4494 -0.4735 12320TIP3 H198469 2.969 11.487 10.572 -0.3752 -0.2471 -1.4232 12320TIP3 H298470 3.070 11.393 10.634 -0.5911 0.7889 0.6020 12321TIP3 OH298471 9.375 8.683 8.414 -0.3030 -0.4004 0.4857 12321TIP3 H198472 9.314 8.656 8.482 -1.6908 1.3133 -0.0110 12321TIP3 H298473 9.355 8.626 8.339 -0.2576 -0.8294 0.7969 12322TIP3 OH298474 10.704 3.918 1.401 0.0851 0.1278 -0.2401 12322TIP3 H198475 10.751 3.845 1.441 -1.7653 -1.4173 -0.7563 12322TIP3 H298476 10.642 3.946 1.469 -0.9571 -0.5022 -0.8993 12323TIP3 OH298477 4.848 6.414 9.199 0.0041 -0.3966 0.5545 12323TIP3 H198478 4.774 6.369 9.158 -0.0780 -0.1572 0.4402 12323TIP3 H298479 4.813 6.500 9.222 -0.3804 -0.9850 2.3895 12324TIP3 OH298480 8.259 6.693 0.906 -0.5290 0.3267 0.8352 12324TIP3 H198481 8.183 6.701 0.964 -0.5266 0.5537 0.8103 12324TIP3 H298482 8.323 6.753 0.944 0.3375 -1.2164 1.9382 12325TIP3 OH298483 6.809 12.025 8.346 0.5840 0.2236 0.0601 12325TIP3 H198484 6.732 12.067 8.308 0.6356 1.2085 0.9984 12325TIP3 H298485 6.776 11.975 8.420 0.6647 -0.5616 -0.4229 12326TIP3 OH298486 3.675 4.288 10.153 0.4068 0.4369 -0.0994 12326TIP3 H198487 3.596 4.248 10.190 -0.5297 1.0566 -1.3249 12326TIP3 H298488 3.682 4.372 10.199 -1.0398 1.4281 -1.5769 12327TIP3 OH298489 11.195 7.677 1.170 0.5723 0.0974 0.9473 12327TIP3 H198490 11.204 7.745 1.103 0.7775 0.0037 0.8786 12327TIP3 H298491 11.130 7.712 1.231 -0.0984 -0.0895 0.3597 12328TIP3 OH298492 5.853 7.753 0.114 -0.4458 0.0246 -0.5879 12328TIP3 H198493 5.922 7.772 0.177 0.3909 0.6898 -1.6770 12328TIP3 H298494 5.887 7.784 0.030 -0.9398 -2.1240 -1.6490 12329TIP3 OH298495 5.354 8.761 3.058 -0.3001 -0.1372 0.0490 12329TIP3 H198496 5.443 8.728 3.073 -0.7133 -1.5330 -0.3757 12329TIP3 H298497 5.338 8.821 3.131 1.6937 1.6915 -0.9291 12330TIP3 OH298498 0.394 0.186 0.080 -0.5886 -0.0813 -0.3495 12330TIP3 H198499 0.463 0.252 0.071 0.3617 -1.0861 -0.6099 12330TIP3 H298500 0.391 0.167 0.174 0.4091 -0.9669 -0.4771 12331TIP3 OH298501 2.253 3.771 2.298 0.3428 0.1522 -0.2589 12331TIP3 H198502 2.228 3.790 2.389 1.3310 -0.4631 0.1493 12331TIP3 H298503 2.204 3.692 2.276 -2.9605 2.3286 -1.6154 12332TIP3 OH298504 7.222 9.503 3.177 0.3642 0.2375 0.8475 12332TIP3 H198505 7.224 9.512 3.272 -0.8113 0.5485 0.8633 12332TIP3 H298506 7.152 9.562 3.148 0.8669 0.3325 -0.2347 12333TIP3 OH298507 0.106 1.718 1.082 0.3108 -0.8891 -0.4672 12333TIP3 H198508 0.100 1.804 1.043 1.9556 -0.3802 0.2970 12333TIP3 H298509 0.097 1.657 1.009 1.6362 -0.0041 -1.4101 12334TIP3 OH298510 9.661 0.823 2.734 0.1467 0.8835 -0.6732 12334TIP3 H198511 9.604 0.895 2.763 1.3816 1.5705 0.1540 12334TIP3 H298512 9.637 0.808 2.643 -3.5136 -0.9739 0.4128 12335TIP3 OH298513 0.244 5.327 9.435 1.4696 1.1683 0.3227 12335TIP3 H198514 0.187 5.278 9.495 -0.0460 -0.0773 -1.9813 12335TIP3 H298515 0.204 5.413 9.429 0.1935 0.5417 -0.6789 12336TIP3 OH298516 2.388 8.770 0.640 -0.2228 0.2646 -0.3378 12336TIP3 H198517 2.308 8.780 0.589 -0.7823 -1.2883 0.1771 12336TIP3 H298518 2.405 8.858 0.676 -1.4062 0.7230 -0.8491 12337TIP3 OH298519 11.697 3.218 0.850 0.1613 0.3695 -0.1814 12337TIP3 H198520 11.774 3.260 0.889 -0.1059 0.2898 0.4395 12337TIP3 H298521 11.633 3.216 0.920 -0.1084 -0.3658 -0.4421 12338TIP3 OH298522 6.396 12.014 3.418 0.0727 -0.1416 0.1400 12338TIP3 H198523 6.387 11.927 3.457 -0.3450 0.3266 1.1166 12338TIP3 H298524 6.307 12.047 3.411 0.2044 0.1070 -0.4969 12339TIP3 OH298525 4.707 10.240 1.728 0.0984 0.0998 -0.4932 12339TIP3 H198526 4.796 10.207 1.713 -0.8539 -2.2999 -1.3553 12339TIP3 H298527 4.684 10.282 1.645 0.5781 1.1653 -0.1002 12340TIP3 OH298528 11.320 9.112 8.104 -0.1389 -0.1747 -0.1688 12340TIP3 H198529 11.400 9.166 8.107 -1.6668 2.2140 2.6723 12340TIP3 H298530 11.352 9.022 8.110 2.4063 0.4711 -2.0495 12341TIP3 OH298531 4.720 11.648 10.357 -0.2629 0.2148 0.6231 12341TIP3 H198532 4.778 11.572 10.357 -2.6929 -1.8223 2.1376 12341TIP3 H298533 4.700 11.663 10.264 -0.0713 -1.3012 0.3082 12342TIP3 OH298534 0.115 6.789 9.359 -0.1036 0.4006 -0.2591 12342TIP3 H198535 0.182 6.728 9.329 0.1425 0.1387 0.7889 12342TIP3 H298536 0.032 6.746 9.338 0.0419 0.5496 -1.1988 12343TIP3 OH298537 11.710 8.178 10.438 0.2471 0.0060 -0.6828 12343TIP3 H198538 11.715 8.152 10.530 -1.6837 -1.5348 -0.9451 12343TIP3 H298539 11.659 8.259 10.438 0.3079 0.0455 -0.3999 12344TIP3 OH298540 4.170 4.146 1.927 -0.1874 0.2888 -0.4263 12344TIP3 H198541 4.128 4.086 1.865 -1.8764 2.1865 -1.2595 12344TIP3 H298542 4.134 4.121 2.012 -1.2661 0.3985 -0.8293 12345TIP3 OH298543 6.184 11.136 3.175 -0.0108 0.1294 -0.1046 12345TIP3 H198544 6.131 11.102 3.247 -0.9351 -0.6808 -1.1309 12345TIP3 H298545 6.138 11.214 3.145 -0.8416 -0.7300 -1.1783 12346TIP3 OH298546 11.650 1.885 7.834 -0.2539 0.2320 0.2472 12346TIP3 H198547 11.601 1.942 7.775 -0.4604 0.4404 0.6210 12346TIP3 H298548 11.648 1.929 7.919 2.0126 1.1108 -0.0740 12347TIP3 OH298549 7.607 4.675 7.557 0.5310 -0.6151 -0.4036 12347TIP3 H198550 7.544 4.737 7.520 -0.1240 -1.3212 -0.4813 12347TIP3 H298551 7.598 4.596 7.503 1.2132 -0.8570 -0.1746 12348TIP3 OH298552 10.855 4.479 3.964 -0.0260 0.6592 -0.3022 12348TIP3 H198553 10.809 4.402 3.932 -0.6746 0.5959 0.7429 12348TIP3 H298554 10.879 4.458 4.054 1.1969 1.0727 -0.5158 12349TIP3 OH298555 4.557 1.506 9.000 0.2451 -0.7301 0.4579 12349TIP3 H198556 4.469 1.536 9.021 -0.2100 -0.6749 -1.3683 12349TIP3 H298557 4.611 1.585 9.007 0.0570 -0.6430 1.0179 12350TIP3 OH298558 0.129 1.637 2.382 0.9410 -0.5949 -0.3871 12350TIP3 H198559 0.225 1.633 2.390 1.0191 -0.1634 -1.0709 12350TIP3 H298560 0.110 1.595 2.299 0.4898 -1.1111 -0.0262 12351TIP3 OH298561 7.459 10.975 8.676 -0.5530 -0.0350 0.0659 12351TIP3 H198562 7.484 11.057 8.633 -0.9001 -0.3490 -0.7637 12351TIP3 H298563 7.376 10.994 8.719 0.8065 0.8935 2.4703 12352TIP3 OH298564 6.990 4.299 3.528 0.0475 -0.1442 -0.2574 12352TIP3 H198565 7.012 4.345 3.609 -4.0321 -1.3499 1.8128 12352TIP3 H298566 7.035 4.215 3.535 -0.4571 -0.3345 0.9320 12353TIP3 OH298567 9.336 3.655 8.689 -0.4604 -0.4009 -0.3064 12353TIP3 H198568 9.336 3.560 8.679 -1.1666 -0.3164 -1.2168 12353TIP3 H298569 9.244 3.680 8.685 -0.4832 0.1220 2.2541 12354TIP3 OH298570 7.335 7.057 8.807 -0.1309 -0.0916 0.1401 12354TIP3 H198571 7.292 7.116 8.869 0.8538 0.5559 0.2232 12354TIP3 H298572 7.330 7.102 8.723 0.6277 0.1227 0.2033 12355TIP3 OH298573 8.836 10.591 0.496 -0.5798 0.2089 0.0789 12355TIP3 H198574 8.887 10.526 0.448 -2.9906 -1.8161 0.0410 12355TIP3 H298575 8.840 10.669 0.441 -0.8799 -1.1439 -2.0059 12356TIP3 OH298576 9.972 0.825 8.581 -0.3021 0.4403 0.0589 12356TIP3 H198577 9.924 0.905 8.558 0.8340 1.3103 0.6133 12356TIP3 H298578 9.968 0.821 8.677 -2.6056 -1.6513 0.0038 12357TIP3 OH298579 4.177 5.935 0.941 -0.1293 -0.0719 -0.9032 12357TIP3 H198580 4.195 6.011 0.996 0.4375 0.2047 -1.4564 12357TIP3 H298581 4.169 5.862 1.003 0.8151 0.1714 -0.4631 12358TIP3 OH298582 11.084 2.939 10.330 0.1781 -0.1722 0.0214 12358TIP3 H198583 11.033 2.977 10.402 0.2198 -2.1118 1.1530 12358TIP3 H298584 11.024 2.878 10.288 1.1240 -1.4841 0.5204 12359TIP3 OH298585 11.526 10.538 3.975 -0.2428 -0.7861 -0.3372 12359TIP3 H198586 11.560 10.617 3.932 -1.4122 -0.3113 -0.4378 12359TIP3 H298587 11.576 10.531 4.056 0.3167 -0.2966 -0.6317 12360TIP3 OH298588 10.394 10.210 8.102 0.3570 -0.3005 -0.0231 12360TIP3 H198589 10.360 10.127 8.136 -0.7991 0.4723 0.7763 12360TIP3 H298590 10.323 10.245 8.049 -0.0109 1.1413 1.3330 12361TIP3 OH298591 4.614 1.330 8.442 -0.0365 -0.4192 -0.6256 12361TIP3 H198592 4.615 1.369 8.530 -0.3215 1.2179 -1.3233 12361TIP3 H298593 4.524 1.299 8.432 0.1243 -1.0498 -0.1610 12362TIP3 OH298594 2.815 1.080 8.108 0.4392 0.5042 -0.1657 12362TIP3 H198595 2.727 1.096 8.143 0.5818 0.6011 0.1569 12362TIP3 H298596 2.801 1.065 8.015 0.0909 0.6153 -0.1351 12363TIP3 OH298597 3.138 8.172 9.195 0.1810 0.7000 0.2023 12363TIP3 H198598 3.108 8.163 9.285 0.6824 0.5538 0.3558 12363TIP3 H298599 3.102 8.096 9.150 -1.0584 1.3780 -0.0002 12364TIP3 OH298600 11.326 8.023 2.851 0.3964 -0.2863 -0.2394 12364TIP3 H198601 11.233 8.031 2.872 -0.0474 -1.5225 -1.5755 12364TIP3 H298602 11.369 8.016 2.937 -0.6322 1.0971 0.4258 12365TIP3 OH298603 9.120 11.765 7.944 -0.4601 0.4888 -0.2685 12365TIP3 H198604 9.036 11.786 7.903 -1.1742 -2.2914 -0.4100 12365TIP3 H298605 9.097 11.728 8.029 0.6682 0.3427 -0.0081 12366TIP3 OH298606 7.897 6.219 8.783 -0.0412 1.0821 -0.5592 12366TIP3 H198607 7.924 6.155 8.848 0.2894 1.1097 -0.6715 12366TIP3 H298608 7.975 6.271 8.764 0.8146 -1.0145 -3.4451 12367TIP3 OH298609 11.769 9.072 6.504 0.2891 0.3512 -0.2075 12367TIP3 H198610 11.836 9.115 6.556 0.1564 0.9811 -0.5484 12367TIP3 H298611 11.758 8.986 6.545 -1.2942 1.5547 2.1187 12368TIP3 OH298612 11.580 7.726 7.042 0.0896 -0.2071 -0.7063 12368TIP3 H198613 11.549 7.674 7.116 -0.4264 -1.7745 -1.9392 12368TIP3 H298614 11.670 7.697 7.028 0.1858 0.0816 -0.6797 12369TIP3 OH298615 8.505 10.063 8.384 0.3516 0.1934 0.0034 12369TIP3 H198616 8.497 10.148 8.340 0.3555 0.7191 0.9850 12369TIP3 H298617 8.417 10.025 8.380 0.5197 -0.1157 -1.1104 12370TIP3 OH298618 9.735 7.519 9.140 0.4722 0.5461 0.1446 12370TIP3 H198619 9.817 7.469 9.141 1.0167 1.3980 -0.2149 12370TIP3 H298620 9.683 7.478 9.071 1.3955 1.1795 -0.9797 12371TIP3 OH298621 9.324 10.354 9.752 0.0809 -0.2885 0.5415 12371TIP3 H198622 9.397 10.411 9.726 1.9185 -2.3249 0.9519 12371TIP3 H298623 9.250 10.413 9.762 1.5029 1.7976 -0.5321 12372TIP3 OH298624 1.194 10.876 8.281 -0.5676 -0.0737 0.1932 12372TIP3 H198625 1.130 10.902 8.215 -0.6780 -1.0380 -0.0938 12372TIP3 H298626 1.166 10.788 8.308 -1.0549 0.6319 2.1767 12373TIP3 OH298627 6.592 10.212 9.601 0.3120 -0.1985 -0.6501 12373TIP3 H198628 6.551 10.266 9.534 -1.7522 -1.7152 -0.7281 12373TIP3 H298629 6.537 10.133 9.605 1.5868 -1.0772 1.3535 12374TIP3 OH298630 6.343 10.902 10.665 0.2827 -0.1037 0.5570 12374TIP3 H198631 6.383 10.976 10.712 0.2004 0.7473 -0.6485 12374TIP3 H298632 6.314 10.940 10.582 1.1465 -1.7241 -0.5311 12375TIP3 OH298633 11.841 11.733 1.972 0.1821 0.1599 0.4614 12375TIP3 H198634 11.793 11.704 1.895 0.6126 2.3468 -0.7120 12375TIP3 H298635 11.778 11.785 2.022 0.4969 0.6190 0.3946 12376TIP3 OH298636 8.247 9.973 6.844 0.2548 0.5620 0.0958 12376TIP3 H198637 8.334 9.936 6.828 0.2199 0.9237 -1.0046 12376TIP3 H298638 8.262 10.067 6.849 -0.0565 0.6140 0.0278 12377TIP3 OH298639 7.180 8.880 8.668 -0.0280 -0.3608 0.9091 12377TIP3 H198640 7.254 8.823 8.689 1.1177 0.4787 -0.6387 12377TIP3 H298641 7.148 8.847 8.584 -1.0219 -0.3134 1.2592 12378TIP3 OH298642 10.096 2.626 10.841 0.0976 0.3968 0.5174 12378TIP3 H198643 10.150 2.596 10.915 -0.6752 -0.3272 0.8080 12378TIP3 H298644 10.015 2.656 10.881 -0.2047 0.3001 -0.0132 12379TIP3 OH298645 8.989 3.036 1.037 0.7955 0.4621 -0.0009 12379TIP3 H198646 8.942 3.116 1.063 1.2289 0.9074 -0.5527 12379TIP3 H298647 9.029 3.005 1.118 -0.3075 0.1557 0.4494 12380TIP3 OH298648 6.323 12.074 1.446 -0.3027 0.2149 -0.0146 12380TIP3 H198649 6.277 12.000 1.407 0.4579 0.3399 -1.1722 12380TIP3 H298650 6.374 12.112 1.375 1.9502 -0.1744 1.2856 12381TIP3 OH298651 3.665 7.029 2.227 0.3099 -0.2026 -0.4869 12381TIP3 H198652 3.725 6.964 2.190 1.6249 0.8723 -0.3540 12381TIP3 H298653 3.587 6.979 2.252 1.0529 -1.6193 -0.8792 12382TIP3 OH298654 9.926 4.120 10.238 0.3015 -0.5576 0.1327 12382TIP3 H198655 9.850 4.158 10.283 -1.3844 -1.6533 -1.6158 12382TIP3 H298656 9.899 4.031 10.217 2.3801 -1.2220 0.0614 12383TIP3 OH298657 9.246 8.893 9.810 -0.1807 -0.1696 -0.4150 12383TIP3 H198658 9.229 8.901 9.904 -1.0536 -2.1133 -0.3731 12383TIP3 H298659 9.194 8.962 9.770 0.1740 0.6585 0.5043 12384TIP3 OH298660 3.878 5.205 1.547 0.6426 0.1022 -0.4952 12384TIP3 H198661 3.836 5.131 1.503 -0.1460 -0.4190 1.0531 12384TIP3 H298662 3.959 5.219 1.498 0.6566 -1.5679 -1.0186 12385TIP3 OH298663 11.308 6.805 10.554 -0.3812 0.4196 -0.4273 12385TIP3 H198664 11.309 6.725 10.606 1.0370 -0.1769 -1.3034 12385TIP3 H298665 11.352 6.870 10.609 0.0588 0.1079 -0.4040 12386TIP3 OH298666 5.801 0.702 3.352 -0.8954 0.2504 -0.0133 12386TIP3 H198667 5.785 0.608 3.351 -1.2741 0.3158 -0.0791 12386TIP3 H298668 5.820 0.724 3.260 0.7377 -0.0194 0.2219 12387TIP3 OH298669 7.095 0.503 3.716 -0.3354 0.1166 -0.7867 12387TIP3 H198670 6.999 0.494 3.720 -0.3469 -0.1184 -1.4611 12387TIP3 H298671 7.110 0.598 3.716 -0.3947 0.2552 2.5242 12388TIP3 OH298672 7.130 4.535 7.644 0.1699 0.0022 0.2615 12388TIP3 H198673 7.085 4.617 7.666 0.8279 -0.1325 2.3277 12388TIP3 H298674 7.071 4.491 7.583 -2.3211 0.0836 2.4146 12389TIP3 OH298675 1.195 2.997 3.880 -0.3464 -0.3939 -0.1854 12389TIP3 H198676 1.232 3.039 3.958 -0.5399 0.2698 -0.4439 12389TIP3 H298677 1.255 2.925 3.860 1.0253 0.8989 -0.8367 12390TIP3 OH298678 8.685 10.010 9.931 -0.2440 -0.0684 0.0627 12390TIP3 H198679 8.685 10.055 9.847 -0.4634 0.1185 0.1627 12390TIP3 H298680 8.643 10.071 9.992 1.0802 0.3469 0.6091 12391TIP3 OH298681 10.480 12.081 1.078 0.8578 -0.0789 0.3518 12391TIP3 H198682 10.398 12.044 1.046 1.5433 -0.5522 -0.9614 12391TIP3 H298683 10.461 12.108 1.167 -0.8248 0.1702 -0.0442 12392TIP3 OH298684 10.694 6.857 2.315 0.6278 -0.4850 0.3638 12392TIP3 H198685 10.715 6.844 2.222 -0.1287 -1.9214 0.3536 12392TIP3 H298686 10.632 6.787 2.335 -0.9020 1.1059 1.4211 12393TIP3 OH298687 11.359 1.705 2.754 0.1055 -0.6566 -0.1376 12393TIP3 H198688 11.328 1.629 2.803 0.4704 -0.8360 -0.1784 12393TIP3 H298689 11.433 1.672 2.703 -1.4419 -0.9393 -2.2900 12394TIP3 OH298690 3.978 11.515 2.109 0.1106 0.2746 0.4519 12394TIP3 H198691 3.885 11.492 2.111 0.8177 -3.3112 3.4677 12394TIP3 H298692 4.016 11.457 2.043 0.3574 1.1619 -0.2025 12395TIP3 OH298693 11.923 4.432 8.977 -0.4241 -0.0968 -0.0241 12395TIP3 H198694 11.914 4.492 8.903 -1.3661 -2.8140 -2.2892 12395TIP3 H298695 11.834 4.399 8.992 -0.1762 0.0416 2.1105 12396TIP3 OH298696 6.715 11.723 8.528 0.9665 0.3360 -0.5748 12396TIP3 H198697 6.630 11.684 8.547 1.7458 -1.5515 -0.7445 12396TIP3 H298698 6.707 11.757 8.439 0.4076 0.1036 -0.6134 12397TIP3 OH298699 6.902 3.763 0.848 -0.2456 -0.0370 0.2200 12397TIP3 H198700 6.974 3.825 0.844 -1.2189 1.3694 2.4158 12397TIP3 H298701 6.925 3.703 0.919 -0.4731 -0.6654 -0.2185 12398TIP3 OH298702 3.499 6.984 0.931 0.2790 -0.0460 -0.2948 12398TIP3 H198703 3.410 7.020 0.925 1.1648 2.2293 -0.6991 12398TIP3 H298704 3.525 6.973 0.839 0.5292 -0.3856 -0.1807 12399TIP3 OH298705 8.210 9.934 8.374 -0.4580 -0.2166 0.1955 12399TIP3 H198706 8.221 9.943 8.469 -0.6649 -0.7442 0.2747 12399TIP3 H298707 8.125 9.891 8.363 -1.6218 2.1009 -0.3467 12400TIP3 OH298708 5.793 3.983 1.417 -0.0495 0.6574 -0.2909 12400TIP3 H198709 5.803 3.987 1.322 0.2562 0.6728 -0.2596 12400TIP3 H298710 5.879 3.957 1.449 -0.5910 -1.0583 -0.1370 12401TIP3 OH298711 4.173 4.106 0.333 -0.1348 0.0496 -0.7494 12401TIP3 H198712 4.120 4.127 0.410 0.5367 -0.6835 -0.0611 12401TIP3 H298713 4.210 4.190 0.306 0.1097 0.2285 0.1107 12402TIP3 OH298714 11.786 5.523 9.374 -0.9168 -0.3302 0.7192 12402TIP3 H198715 11.827 5.538 9.459 -2.6193 -0.9388 1.7030 12402TIP3 H298716 11.772 5.428 9.371 1.2040 -0.6637 -1.2929 12403TIP3 OH298717 2.267 11.809 8.181 -0.5698 0.2409 -0.4120 12403TIP3 H198718 2.189 11.863 8.196 -0.4880 0.8058 -1.8523 12403TIP3 H298719 2.249 11.761 8.100 1.0638 1.4049 -1.5463 12404TIP3 OH298720 9.408 3.036 7.306 -0.4976 -0.3282 0.3980 12404TIP3 H198721 9.465 3.106 7.339 1.4140 -2.0930 0.9941 12404TIP3 H298722 9.357 3.078 7.236 -0.4535 1.9973 1.6603 12405TIP3 OH298723 5.903 8.093 0.133 0.4478 -0.7308 -0.2817 12405TIP3 H198724 5.934 8.062 0.218 1.4798 -0.9352 -0.7135 12405TIP3 H298725 5.954 8.043 0.069 0.1020 -0.1673 -1.0174 12406TIP3 OH298726 11.142 6.445 9.514 0.1856 -0.6689 0.0872 12406TIP3 H198727 11.229 6.405 9.525 1.7782 2.3341 -0.6466 12406TIP3 H298728 11.121 6.431 9.422 -0.0545 -1.2140 0.2175 12407TIP3 OH298729 3.771 2.046 9.081 0.0719 -0.9815 -0.4592 12407TIP3 H198730 3.740 2.017 9.166 -0.8120 3.0748 0.8212 12407TIP3 H298731 3.852 2.092 9.098 -0.4091 0.4102 -1.6744 12408TIP3 OH298732 6.520 9.070 2.619 0.4198 0.1524 0.1787 12408TIP3 H198733 6.467 9.056 2.697 -0.9386 1.2766 -0.4886 12408TIP3 H298734 6.458 9.065 2.546 1.7444 -1.4282 -0.9192 12409TIP3 OH298735 0.155 11.808 0.718 -0.5635 0.8039 0.6816 12409TIP3 H198736 0.246 11.818 0.746 -1.0614 0.3657 2.6129 12409TIP3 H298737 0.128 11.724 0.755 -1.9293 1.2087 0.6525 12410TIP3 OH298738 4.552 1.829 9.447 -0.0868 -0.5069 0.2996 12410TIP3 H198739 4.476 1.836 9.390 0.3898 -0.8951 -0.3976 12410TIP3 H298740 4.614 1.893 9.412 0.7658 -1.7393 -0.5318 12411TIP3 OH298741 5.615 0.935 0.050 0.3195 0.7422 -0.1362 12411TIP3 H198742 5.598 0.993 0.124 -1.6823 -0.0295 0.0746 12411TIP3 H298743 5.546 0.869 0.056 1.8318 -0.9933 -1.0434 12412TIP3 OH298744 2.694 7.405 2.327 -0.4530 -0.1203 0.3189 12412TIP3 H198745 2.671 7.465 2.256 -2.7695 -0.3122 0.8141 12412TIP3 H298746 2.701 7.461 2.404 0.5385 -0.1096 0.2305 12413TIP3 OH298747 3.128 5.038 10.257 0.5121 0.3606 -0.0233 12413TIP3 H198748 3.071 5.026 10.181 0.9330 4.0362 -1.0996 12413TIP3 H298749 3.068 5.041 10.331 -0.5860 2.3061 -0.9201 12414TIP3 OH298750 10.694 2.755 9.985 -0.1177 0.3019 0.5737 12414TIP3 H198751 10.756 2.738 9.914 0.7601 1.4878 1.0291 12414TIP3 H298752 10.742 2.731 10.065 -0.8573 -0.3782 0.8277 12415TIP3 OH298753 3.793 2.402 8.345 -0.3589 -0.3010 -0.2105 12415TIP3 H198754 3.825 2.351 8.270 0.7427 -1.9459 1.2614 12415TIP3 H298755 3.741 2.339 8.395 0.2072 0.2795 1.1575 12416TIP3 OH298756 2.857 3.496 8.497 0.1869 0.4322 -0.4968 12416TIP3 H198757 2.804 3.450 8.433 -0.4290 -0.2436 0.4612 12416TIP3 H298758 2.793 3.533 8.558 0.7414 1.3478 -0.4559 12417TIP3 OH298759 9.151 8.285 2.523 0.3770 -0.1783 0.0334 12417TIP3 H198760 9.239 8.259 2.552 0.1716 -1.3051 -0.2883 12417TIP3 H298761 9.144 8.248 2.435 -1.2455 -2.1262 0.9074 12418TIP3 OH298762 3.339 5.373 1.972 -0.4991 0.6121 0.3790 12418TIP3 H198763 3.345 5.280 1.954 0.3868 0.2580 2.3092 12418TIP3 H298764 3.263 5.382 2.029 1.3369 0.4835 3.0776 12419TIP3 OH298765 1.498 10.917 1.066 0.1442 0.1372 0.6787 12419TIP3 H198766 1.547 10.854 1.120 0.2846 0.0779 0.4843 12419TIP3 H298767 1.422 10.940 1.119 0.0563 -0.2516 0.7184 12420TIP3 OH298768 7.525 11.413 0.900 -0.0386 -0.1354 -0.5851 12420TIP3 H198769 7.517 11.397 0.994 0.7785 2.3683 -0.0166 12420TIP3 H298770 7.618 11.397 0.881 -0.3458 -1.3457 -1.1528 12421TIP3 OH298771 9.717 8.475 7.360 -0.5894 0.0690 0.3869 12421TIP3 H198772 9.750 8.560 7.391 2.0334 -0.9815 0.7064 12421TIP3 H298773 9.795 8.427 7.334 -1.8093 -2.8334 1.6589 12422TIP3 OH298774 10.928 7.197 6.912 -0.0494 -0.0971 0.3588 12422TIP3 H198775 10.986 7.208 6.837 1.5281 2.3638 1.7841 12422TIP3 H298776 10.978 7.141 6.973 1.2736 2.5018 1.8371 12423TIP3 OH298777 1.478 7.377 10.392 0.1550 0.2677 -0.1959 12423TIP3 H198778 1.573 7.379 10.400 0.0294 -0.6351 4.5575 12423TIP3 H298779 1.454 7.286 10.411 -1.6557 1.1365 2.2596 12424TIP3 OH298780 2.865 11.815 1.323 0.2013 0.2949 0.4388 12424TIP3 H198781 2.829 11.786 1.238 0.9454 -2.1568 0.8812 12424TIP3 H298782 2.917 11.892 1.302 -0.9972 0.7455 -1.0525 12425TIP3 OH298783 3.512 11.080 9.532 0.4088 0.4212 0.1778 12425TIP3 H198784 3.594 11.077 9.483 2.1609 0.4562 2.9295 12425TIP3 H298785 3.491 10.989 9.550 0.6692 0.4700 0.7425 12426TIP3 OH298786 6.440 10.698 8.475 -0.5180 0.2271 0.1997 12426TIP3 H198787 6.506 10.710 8.543 -0.2643 -1.0146 0.1818 12426TIP3 H298788 6.433 10.785 8.434 -0.1222 0.7955 1.2878 12427TIP3 OH298789 6.754 7.954 10.713 -0.2851 -0.7582 -0.2575 12427TIP3 H198790 6.673 7.963 10.663 -0.0465 -3.1631 -1.1951 12427TIP3 H298791 6.823 7.971 10.650 -0.0100 0.5905 0.3729 12428TIP3 OH298792 10.859 9.152 2.864 0.1406 -0.4798 -0.5823 12428TIP3 H198793 10.799 9.227 2.864 -1.7821 -1.9133 0.5530 12428TIP3 H298794 10.920 9.170 2.935 -0.4686 -0.0808 -0.1454 12429TIP3 OH298795 2.913 9.967 1.041 -0.1356 -0.3562 0.2974 12429TIP3 H198796 2.886 9.990 0.953 0.0631 -0.8990 0.0922 12429TIP3 H298797 2.953 9.881 1.033 0.7185 -0.0188 0.7632 12430TIP3 OH298798 7.671 1.112 2.625 0.0761 -0.1589 -0.2834 12430TIP3 H198799 7.696 1.068 2.544 -1.2662 0.7578 -1.2375 12430TIP3 H298800 7.583 1.080 2.645 -0.1654 0.6480 0.0285 12431TIP3 OH298801 8.241 5.910 2.040 0.3650 0.4958 -0.1369 12431TIP3 H198802 8.335 5.909 2.026 0.4086 0.3981 0.1579 12431TIP3 H298803 8.207 5.845 1.979 0.6443 -0.5481 0.7748 12432TIP3 OH298804 3.474 11.914 8.953 -0.1936 0.1075 -0.1591 12432TIP3 H198805 3.425 11.845 8.998 -0.8881 2.0024 2.1612 12432TIP3 H298806 3.559 11.915 8.998 -0.9127 2.0646 1.2531 12433TIP3 OH298807 3.871 10.254 10.638 -0.1269 0.3606 -0.0489 12433TIP3 H198808 3.824 10.336 10.645 -0.7261 0.2493 -2.1333 12433TIP3 H298809 3.815 10.198 10.585 0.8049 -0.9937 0.3217 12434TIP3 OH298810 0.902 11.168 0.806 -0.4112 -0.0198 0.4474 12434TIP3 H198811 0.935 11.143 0.720 -1.3916 -0.0441 0.0725 12434TIP3 H298812 0.981 11.194 0.855 0.2433 -0.7580 -0.1875 12435TIP3 OH298813 8.310 10.795 9.091 0.0748 -0.5161 -0.7124 12435TIP3 H198814 8.336 10.714 9.135 0.2007 0.1242 0.4358 12435TIP3 H298815 8.220 10.811 9.120 -0.3172 -0.7579 -1.7358 12436TIP3 OH298816 0.092 7.506 10.161 -0.7191 -0.5311 1.0080 12436TIP3 H198817 0.167 7.460 10.199 -0.8657 0.0854 2.0828 12436TIP3 H298818 0.052 7.443 10.102 1.5646 -0.3946 -0.8502 12437TIP3 OH298819 2.010 7.216 9.324 0.6275 0.1049 -0.3680 12437TIP3 H198820 2.037 7.130 9.290 1.6044 0.1298 0.3087 12437TIP3 H298821 2.077 7.277 9.292 0.8384 0.3394 0.5017 12438TIP3 OH298822 11.676 10.365 9.447 -0.1092 0.1672 -0.3064 12438TIP3 H198823 11.745 10.340 9.508 -1.3734 -0.0738 1.0858 12438TIP3 H298824 11.637 10.282 9.420 -1.4996 0.3635 0.9519 12439TIP3 OH298825 1.741 5.778 8.821 -0.0434 -0.3722 -0.0763 12439TIP3 H198826 1.725 5.845 8.754 -1.9971 0.1352 0.8419 12439TIP3 H298827 1.820 5.808 8.866 1.7665 -1.0919 -2.5138 12440TIP3 OH298828 4.450 1.017 10.259 -0.3237 0.1248 -0.8002 12440TIP3 H198829 4.429 0.969 10.179 -3.3329 1.4234 -0.9217 12440TIP3 H298830 4.505 1.090 10.229 0.1001 -0.4183 -1.3726 12441TIP3 OH298831 11.148 9.690 0.874 -0.6526 -0.1201 -0.1932 12441TIP3 H198832 11.170 9.597 0.871 0.6744 0.1798 -1.7051 12441TIP3 H298833 11.137 9.710 0.967 -1.7639 -1.9355 0.1062 12442TIP3 OH298834 9.520 4.009 2.004 0.5632 0.0268 -0.2364 12442TIP3 H198835 9.529 4.071 1.931 -1.9437 -0.3279 -0.9482 12442TIP3 H298836 9.439 4.036 2.047 0.5041 -1.5303 0.6749 12443TIP3 OH298837 4.435 2.369 10.233 0.3180 -0.1826 0.5425 12443TIP3 H198838 4.398 2.311 10.166 2.2050 -0.9414 0.0679 12443TIP3 H298839 4.488 2.432 10.184 -0.1580 0.7454 1.1935 12444TIP3 OH298840 4.006 7.895 7.871 -0.1540 -0.8063 -0.1219 12444TIP3 H198841 3.960 7.979 7.865 0.3320 -0.5325 -0.0501 12444TIP3 H298842 3.949 7.833 7.825 0.2740 -0.1181 -1.6226 12445TIP3 OH298843 0.525 3.786 8.760 -0.2158 -0.1789 0.0570 12445TIP3 H198844 0.615 3.755 8.761 0.5033 1.7107 -0.8095 12445TIP3 H298845 0.531 3.879 8.785 -1.8679 0.0694 -0.3243 12446TIP3 OH298846 1.297 4.267 9.228 0.3142 -0.6936 0.1023 12446TIP3 H198847 1.269 4.301 9.314 0.5904 0.1272 -0.1216 12446TIP3 H298848 1.369 4.325 9.202 0.2748 -0.9792 -0.6568 12447TIP3 OH298849 7.094 5.481 7.494 0.0795 -0.0326 0.3868 12447TIP3 H198850 7.173 5.430 7.511 0.0013 -1.0368 -1.8893 12447TIP3 H298851 7.047 5.480 7.577 1.5632 -1.0251 1.2662 12448TIP3 OH298852 8.827 0.050 3.983 -0.2653 0.4043 0.3336 12448TIP3 H198853 8.855 12.141 4.032 -1.4303 -2.7533 -3.4240 12448TIP3 H298854 8.732 0.050 3.990 -0.3222 1.1137 -0.2748 12449TIP3 OH298855 1.783 7.734 0.393 0.8576 0.6799 -0.4445 12449TIP3 H198856 1.712 7.714 0.332 1.6382 0.0213 -1.1507 12449TIP3 H298857 1.739 7.774 0.468 -0.5873 -1.8455 0.1788 12450TIP3 OH298858 2.054 4.308 2.608 -0.3171 0.2969 -0.5436 12450TIP3 H198859 1.978 4.299 2.666 -0.1981 -0.1743 -0.4576 12450TIP3 H298860 2.016 4.318 2.520 -0.4779 -0.3626 -0.5565 12451TIP3 OH298861 2.542 8.014 3.074 -0.2950 -0.4879 0.1279 12451TIP3 H198862 2.579 8.093 3.113 1.2758 -0.3460 -1.5194 12451TIP3 H298863 2.499 7.970 3.147 -2.2190 2.3871 0.8989 12452TIP3 OH298864 3.274 8.161 8.737 -0.0284 0.8677 0.2279 12452TIP3 H198865 3.304 8.213 8.662 0.2078 -0.0385 -0.3181 12452TIP3 H298866 3.340 8.177 8.805 1.1358 -0.2376 -0.5923 12453TIP3 OH298867 7.858 7.177 1.372 -0.3666 0.0068 -0.7723 12453TIP3 H198868 7.939 7.201 1.327 -1.2134 1.2221 -1.6948 12453TIP3 H298869 7.868 7.083 1.389 1.4563 0.2313 -0.3617 12454TIP3 OH298870 5.196 0.071 3.786 -0.3791 -0.3816 -0.7295 12454TIP3 H198871 5.144 0.086 3.865 -0.5312 1.3007 -1.1067 12454TIP3 H298872 5.284 0.100 3.810 -0.4474 0.2306 -1.1842 12455TIP3 OH298873 11.315 10.488 10.415 -0.6493 -0.3074 -0.0536 12455TIP3 H198874 11.411 10.481 10.411 -0.5995 0.7887 -1.6934 12455TIP3 H298875 11.294 10.475 10.507 0.7777 -3.7660 -0.0830 12456TIP3 OH298876 0.879 7.242 0.410 -0.4043 0.3062 -0.0947 12456TIP3 H198877 0.852 7.294 0.485 -0.7681 -0.4498 0.3116 12456TIP3 H298878 0.975 7.236 0.419 -0.2411 1.7143 -0.6986 12457TIP3 OH298879 5.814 10.958 9.769 0.6134 -0.0424 0.4598 12457TIP3 H198880 5.726 10.956 9.732 0.4504 1.1867 0.7442 12457TIP3 H298881 5.803 10.997 9.856 1.2077 -1.4754 1.2024 12458TIP3 OH298882 1.029 3.723 7.939 -0.5945 -0.1188 -0.2384 12458TIP3 H198883 0.946 3.685 7.909 -0.0189 -2.6497 1.1087 12458TIP3 H298884 1.093 3.697 7.873 -0.5767 0.4217 -0.4369 12459TIP3 OH298885 7.694 3.011 0.502 -0.0976 0.4105 -0.0547 12459TIP3 H198886 7.677 2.921 0.530 -1.2396 1.4440 2.9544 12459TIP3 H298887 7.783 3.028 0.530 -0.4041 0.6679 0.7919 12460TIP3 OH298888 6.424 11.552 9.736 0.2206 0.4374 -0.3903 12460TIP3 H198889 6.475 11.629 9.709 -0.3873 1.0232 0.0721 12460TIP3 H298890 6.470 11.478 9.699 0.4749 1.0752 -1.3845 12461TIP3 OH298891 10.003 6.477 8.847 -0.0013 0.0149 -0.1373 12461TIP3 H198892 10.039 6.490 8.759 -1.4204 0.7142 -0.6417 12461TIP3 H298893 9.917 6.518 8.844 -0.0426 0.1284 1.6148 12462TIP3 OH298894 3.537 6.146 2.215 0.1272 0.0588 -0.2717 12462TIP3 H198895 3.625 6.110 2.208 0.3787 0.3861 1.0011 12462TIP3 H298896 3.484 6.075 2.252 0.5217 0.7782 1.7852 12463TIP3 OH298897 4.222 8.934 10.446 -0.4345 0.3328 -0.5244 12463TIP3 H198898 4.243 9.019 10.407 0.3567 -0.7745 -2.6578 12463TIP3 H298899 4.134 8.913 10.414 -0.5611 0.2677 -0.1408 12464TIP3 OH298900 11.360 11.429 10.849 -0.2085 -0.4851 -0.2422 12464TIP3 H198901 11.428 11.461 10.908 -1.3365 0.3109 0.6931 12464TIP3 H298902 11.280 11.430 10.903 -1.1068 -0.5919 -1.5280 12465TIP3 OH298903 1.600 3.291 3.961 -0.1149 -0.0167 0.8753 12465TIP3 H198904 1.539 3.276 3.888 1.4448 -0.1763 -0.4378 12465TIP3 H298905 1.630 3.381 3.949 1.6701 -0.6776 0.0961 12466TIP3 OH298906 0.582 11.840 9.394 -0.4125 -0.3863 -0.0045 12466TIP3 H198907 0.523 11.779 9.349 0.2232 -1.0446 0.0426 12466TIP3 H298908 0.628 11.885 9.323 -2.6550 1.9052 -0.1505 12467TIP3 OH298909 10.614 5.767 0.209 0.0974 0.3675 0.2685 12467TIP3 H198910 10.618 5.671 0.211 -1.2959 0.2696 2.5507 12467TIP3 H298911 10.704 5.795 0.221 0.4103 -0.6693 0.4618 12468TIP3 OH298912 7.401 5.488 2.934 -0.1058 -0.0280 -0.2965 12468TIP3 H198913 7.335 5.536 2.984 0.9046 1.7250 -0.5836 12468TIP3 H298914 7.403 5.532 2.849 0.0865 -1.2907 -0.9666 12469TIP3 OH298915 1.868 10.558 2.336 -0.6815 -0.5547 -0.7844 12469TIP3 H198916 1.794 10.583 2.280 -0.0533 1.8214 -0.6800 12469TIP3 H298917 1.831 10.555 2.424 -0.1729 4.2294 -0.1517 12470TIP3 OH298918 4.796 7.956 0.573 -0.1355 0.2381 -0.6504 12470TIP3 H198919 4.875 8.008 0.564 0.5175 -0.7909 -1.0422 12470TIP3 H298920 4.724 8.019 0.565 0.6336 1.2762 0.3023 12471TIP3 OH298921 11.378 2.237 9.922 0.1745 -0.0828 -0.6656 12471TIP3 H198922 11.292 2.250 9.881 -0.5084 1.0297 1.0224 12471TIP3 H298923 11.363 2.172 9.991 1.0365 -1.0017 -1.3079 12472TIP3 OH298924 10.006 8.711 9.679 0.0404 -0.2334 -0.0968 12472TIP3 H198925 9.980 8.652 9.750 -1.0081 0.3193 0.0071 12472TIP3 H298926 9.923 8.744 9.644 0.5940 1.1558 -0.1608 12473TIP3 OH298927 9.726 8.432 10.459 -0.3112 -0.1444 0.2175 12473TIP3 H198928 9.740 8.481 10.379 -0.0101 -2.2171 -1.0839 12473TIP3 H298929 9.788 8.470 10.522 -0.2534 1.2404 -0.6542 12474TIP3 OH298930 1.072 4.895 9.188 0.3293 -0.0300 0.2071 12474TIP3 H198931 1.062 4.912 9.094 -0.3188 0.0433 0.2844 12474TIP3 H298932 0.983 4.905 9.223 1.0686 4.0442 1.5172 12475TIP3 OH298933 4.029 2.721 8.756 0.0197 -0.2726 -0.6304 12475TIP3 H198934 3.965 2.653 8.732 2.0192 -2.3710 -0.4028 12475TIP3 H298935 4.001 2.798 8.707 -4.0086 -0.2677 1.2259 12476TIP3 OH298936 6.513 7.965 0.021 0.1414 0.0961 0.0929 12476TIP3 H198937 6.525 8.059 0.008 -0.2129 0.0224 -0.8668 12476TIP3 H298938 6.508 7.929 11.000 -1.2029 -0.6295 0.4338 12477TIP3 OH298939 3.309 2.882 0.862 -0.0635 0.0935 -0.3958 12477TIP3 H198940 3.324 2.931 0.781 -0.3809 -0.9443 -1.1128 12477TIP3 H298941 3.353 2.798 0.847 0.7296 0.2545 0.9136 12478TIP3 OH298942 0.791 0.275 9.967 -0.0266 -0.6005 0.0111 12478TIP3 H198943 0.827 0.335 10.032 -0.4392 -0.3116 -0.0270 12478TIP3 H298944 0.708 0.245 10.003 -0.2733 -0.4150 -0.3897 12479TIP3 OH298945 11.232 9.117 1.236 -0.3612 -0.4099 0.0131 12479TIP3 H198946 11.246 9.192 1.295 0.9203 -1.3737 1.0053 12479TIP3 H298947 11.186 9.053 1.290 0.1476 -1.0192 -0.2643 12480TIP3 OH298948 0.220 9.498 9.566 0.8302 0.1959 0.1012 12480TIP3 H198949 0.256 9.544 9.490 0.9968 -0.5350 -0.2832 12480TIP3 H298950 0.153 9.439 9.528 0.5779 0.1716 0.5790 12481TIP3 OH298951 5.650 3.168 8.194 0.2873 0.2116 -0.5038 12481TIP3 H198952 5.689 3.090 8.233 0.7295 1.1585 1.0106 12481TIP3 H298953 5.558 3.165 8.221 -0.1278 -0.6560 -1.8997 12482TIP3 OH298954 0.727 10.428 1.478 0.1416 -0.7535 -0.1743 12482TIP3 H198955 0.770 10.358 1.527 -0.0638 0.0322 1.1713 12482TIP3 H298956 0.641 10.436 1.519 0.7429 1.3508 0.7728 12483TIP3 OH298957 8.947 7.087 1.328 -0.8221 0.0725 0.0435 12483TIP3 H198958 9.039 7.114 1.329 -0.9885 0.6969 1.7360 12483TIP3 H298959 8.942 7.018 1.395 -1.6142 0.1747 0.0971 12484TIP3 OH298960 2.703 6.531 2.014 -0.9708 0.3144 -0.2137 12484TIP3 H198961 2.724 6.623 2.028 0.2590 0.4239 -2.2961 12484TIP3 H298962 2.626 6.533 1.957 -0.6127 0.0862 -0.7137 12485TIP3 OH298963 5.583 0.645 10.947 -0.3650 0.6540 0.0891 12485TIP3 H198964 5.623 0.619 11.031 -0.7717 0.5575 0.2529 12485TIP3 H298965 5.548 0.563 10.912 -0.4230 0.7412 -0.0541 12486TIP3 OH298966 7.264 3.867 1.867 -0.3310 -0.2764 -0.2475 12486TIP3 H198967 7.337 3.921 1.838 0.7493 -1.5127 0.0544 12486TIP3 H298968 7.211 3.854 1.789 0.1082 0.1301 -0.6221 12487TIP3 OH298969 2.875 7.586 0.640 0.2333 -0.2198 0.3821 12487TIP3 H198970 2.966 7.594 0.667 0.9491 -0.4920 -1.7642 12487TIP3 H298971 2.852 7.674 0.609 -0.4632 -0.0025 1.4350 12488TIP3 OH298972 6.985 5.819 7.334 -0.5139 -0.0340 -0.4006 12488TIP3 H198973 6.979 5.747 7.272 1.4131 -0.3231 -0.3255 12488TIP3 H298974 7.024 5.891 7.283 0.4290 -0.0516 0.2732 12489TIP3 OH298975 10.719 8.334 1.226 -1.0926 -0.1756 0.0765 12489TIP3 H198976 10.807 8.366 1.243 -0.4649 -2.5397 1.7034 12489TIP3 H298977 10.715 8.327 1.130 -0.9995 3.6119 -0.3555 12490TIP3 OH298978 5.439 8.581 9.482 -0.3893 -0.5889 -0.0457 12490TIP3 H198979 5.386 8.594 9.561 0.2313 -0.3709 0.3434 12490TIP3 H298980 5.429 8.488 9.462 -0.1648 -0.7518 0.5741 12491TIP3 OH298981 10.510 3.171 10.779 -0.3351 0.2560 0.3031 12491TIP3 H198982 10.457 3.247 10.804 -1.8626 -0.7286 0.2332 12491TIP3 H298983 10.550 3.142 10.861 0.3667 1.1746 0.3112 12492TIP3 OH298984 5.309 10.743 9.138 0.2474 -0.4680 0.3230 12492TIP3 H198985 5.254 10.757 9.061 0.4148 1.3939 0.5014 12492TIP3 H298986 5.396 10.725 9.103 0.3679 0.5783 0.0595 12493TIP3 OH298987 4.336 9.262 9.348 0.1726 0.6666 0.4292 12493TIP3 H198988 4.267 9.221 9.402 -1.8487 -0.5034 -2.7641 12493TIP3 H298989 4.309 9.353 9.340 -0.8653 0.2951 -0.5117 12494TIP3 OH298990 0.318 2.033 10.290 0.2858 0.2172 -0.2666 12494TIP3 H198991 0.302 1.988 10.372 0.6118 -1.4322 -1.0628 12494TIP3 H298992 0.382 1.978 10.244 -1.1847 0.1463 -2.3568 12495TIP3 OH298993 0.991 9.205 8.838 0.2685 0.3671 -0.3297 12495TIP3 H198994 1.033 9.148 8.903 -0.3752 0.0845 -0.1487 12495TIP3 H298995 0.914 9.239 8.884 -0.3570 -0.0644 -1.0321 12496TIP3 OH298996 8.389 11.819 3.200 0.0336 -0.2017 0.4207 12496TIP3 H198997 8.455 11.818 3.270 1.5031 -2.3140 -0.8823 12496TIP3 H298998 8.403 11.901 3.154 1.4259 -0.3782 0.4971 12497TIP3 OH298999 1.324 1.239 9.873 0.0443 -0.1167 -0.0296 12497TIP3 H199000 1.384 1.297 9.920 0.5867 0.5758 -1.5275 12497TIP3 H299001 1.244 1.290 9.862 -0.2354 -0.4335 0.4942 12498TIP3 OH299002 9.258 11.062 10.008 -0.2293 0.1466 0.2319 12498TIP3 H199003 9.252 11.156 10.026 -0.9741 0.3316 -0.8914 12498TIP3 H299004 9.247 11.020 10.094 1.5881 1.1024 0.9709 12499TIP3 OH299005 1.992 0.554 1.880 -0.3272 -0.0376 0.0442 12499TIP3 H199006 2.031 0.621 1.937 -0.3237 -0.5614 0.6701 12499TIP3 H299007 2.066 0.520 1.829 -0.1477 -0.2669 0.4513 12500TIP3 OH299008 3.261 2.387 1.872 0.2660 0.0479 0.3809 12500TIP3 H199009 3.173 2.386 1.910 -0.3649 -1.2684 -0.9736 12500TIP3 H299010 3.281 2.480 1.860 -2.0457 0.3945 -1.5856 12501TIP3 OH299011 10.329 0.325 2.022 0.0850 -0.0093 -0.2210 12501TIP3 H199012 10.322 0.310 2.116 0.4981 -2.0790 -0.4590 12501TIP3 H299013 10.262 0.391 2.002 -0.7591 -0.3496 1.3436 12502TIP3 OH299014 7.238 11.139 1.330 -0.1837 -0.2218 -0.0884 12502TIP3 H199015 7.259 11.049 1.357 -1.9540 -0.2305 1.4585 12502TIP3 H299016 7.280 11.194 1.396 -1.9587 -0.1050 0.9989 12503TIP3 OH299017 6.780 6.598 10.224 0.2222 -0.5153 -0.4149 12503TIP3 H199018 6.797 6.512 10.187 -0.2750 -0.0384 -1.8390 12503TIP3 H299019 6.836 6.658 10.174 -1.4049 0.3172 -1.3231 12504TIP3 OH299020 3.494 2.211 10.287 -0.3895 0.1797 0.2530 12504TIP3 H199021 3.452 2.164 10.215 -0.2149 -0.9885 0.8988 12504TIP3 H299022 3.423 2.228 10.349 -0.2379 -0.2604 0.5493 12505TIP3 OH299023 4.998 0.878 1.655 -0.2693 0.8919 -0.3171 12505TIP3 H199024 4.955 0.795 1.674 0.7641 0.3815 -0.1365 12505TIP3 H299025 5.091 0.858 1.659 -0.0075 2.0313 -0.4275 12506TIP3 OH299026 8.027 9.902 1.524 0.5854 0.2625 0.1097 12506TIP3 H199027 8.120 9.879 1.530 1.3119 3.1205 1.7709 12506TIP3 H299028 8.025 9.983 1.474 -1.1315 -0.0841 -0.4682 12507TIP3 OH299029 4.964 3.755 1.133 0.0196 0.0772 0.0781 12507TIP3 H199030 5.036 3.814 1.110 0.5768 -0.0463 1.4289 12507TIP3 H299031 5.007 3.674 1.158 -0.6818 -0.4803 -0.4770 12508TIP3 OH299032 1.642 1.821 10.752 0.2582 -0.1870 -0.4460 12508TIP3 H199033 1.633 1.753 10.685 -0.8809 -0.1503 -0.3529 12508TIP3 H299034 1.661 1.900 10.703 1.3056 -0.5108 -0.5782 12509TIP3 OH299035 10.336 4.649 9.590 0.1890 -0.3058 0.0192 12509TIP3 H199036 10.374 4.601 9.517 1.4271 1.9055 -0.9050 12509TIP3 H299037 10.393 4.726 9.600 -1.7118 1.0131 1.3221 12510TIP3 OH299038 8.358 2.196 1.707 -0.3411 0.0043 -0.2533 12510TIP3 H199039 8.392 2.285 1.708 0.4735 -0.3064 0.5603 12510TIP3 H299040 8.263 2.206 1.717 -0.1542 0.7371 0.8971 12511TIP3 OH299041 10.290 7.325 7.790 0.2049 0.1630 -0.1553 12511TIP3 H199042 10.382 7.338 7.816 -0.2598 -0.7486 2.2012 12511TIP3 H299043 10.285 7.232 7.766 -0.2241 0.0727 0.2767 12512TIP3 OH299044 1.049 6.184 2.347 0.1324 -0.3564 -0.1357 12512TIP3 H199045 0.992 6.161 2.274 0.6353 0.7125 -0.8820 12512TIP3 H299046 1.058 6.279 2.343 2.2567 -0.5064 -0.2712 12513TIP3 OH299047 10.274 8.393 10.124 0.3909 0.2113 -0.3426 12513TIP3 H199048 10.351 8.385 10.068 1.5822 1.5643 0.9947 12513TIP3 H299049 10.214 8.448 10.075 -0.1112 -1.4623 -1.7244 12514TIP3 OH299050 8.048 12.145 10.118 0.6293 -0.1101 -0.0618 12514TIP3 H199051 7.972 12.137 10.060 0.3023 -1.0236 0.4789 12514TIP3 H299052 8.010 12.146 10.207 0.9777 2.7756 0.1725 12515TIP3 OH299053 10.905 10.523 0.294 -0.2172 -0.3451 0.2730 12515TIP3 H199054 10.953 10.536 0.376 1.2663 -2.5361 -0.1666 12515TIP3 H299055 10.901 10.610 0.255 1.3364 0.3101 1.4656 12516TIP3 OH299056 11.732 7.524 2.635 0.2380 -0.3040 -0.0414 12516TIP3 H199057 11.779 7.557 2.711 0.1773 -0.6916 0.1681 12516TIP3 H299058 11.800 7.488 2.578 0.5891 2.2948 -1.3976 12517TIP3 OH299059 0.147 0.107 6.785 0.6332 0.2962 0.2900 12517TIP3 H199060 0.204 0.036 6.811 0.8684 0.5004 0.3363 12517TIP3 H299061 0.205 0.183 6.774 0.3795 0.4973 0.3054 12518TIP3 OH299062 11.116 6.604 2.734 -0.3394 -0.1524 0.3718 12518TIP3 H199063 11.169 6.680 2.757 -0.2006 -0.2511 0.3750 12518TIP3 H299064 11.065 6.585 2.813 -2.2409 1.4696 -0.3538 12519TIP3 OH299065 11.672 5.551 9.871 -0.1560 0.2414 0.5726 12519TIP3 H199066 11.696 5.643 9.875 -1.2553 0.6204 -0.6856 12519TIP3 H299067 11.605 5.541 9.939 1.0657 -0.0307 1.7796 12520TIP3 OH299068 11.232 7.887 10.358 0.4976 -0.2504 0.0845 12520TIP3 H199069 11.227 7.884 10.263 -0.5662 0.9327 0.0744 12520TIP3 H299070 11.211 7.799 10.386 -2.4483 0.1079 -0.7114 12521TIP3 OH299071 3.641 0.772 11.005 -0.1939 -0.6219 -0.0910 12521TIP3 H199072 3.693 0.826 10.945 -0.5901 0.9481 0.9270 12521TIP3 H299073 3.706 0.728 11.060 0.1740 1.8628 1.6456 12522TIP3 OH299074 11.615 8.212 7.895 0.6540 -0.4738 0.1490 12522TIP3 H199075 11.560 8.264 7.954 -0.8195 -2.3705 0.5629 12522TIP3 H299076 11.569 8.217 7.811 -0.6180 -2.5848 0.6464 12523TIP3 OH299077 11.232 3.555 9.135 -0.1590 -0.0238 -0.2263 12523TIP3 H199078 11.160 3.564 9.072 0.5324 -1.5679 -1.2991 12523TIP3 H299079 11.308 3.532 9.081 0.3377 -1.9525 1.2058 12524TIP3 OH299080 8.585 1.880 2.932 -0.2746 0.6525 -0.0282 12524TIP3 H199081 8.676 1.906 2.916 0.8753 -0.9559 3.0780 12524TIP3 H299082 8.548 1.954 2.980 0.4560 0.0753 1.5095 12525TIP3 OH299083 8.774 3.768 9.444 -0.6736 0.2071 -0.3833 12525TIP3 H199084 8.794 3.848 9.493 -1.8093 0.4187 -0.2492 12525TIP3 H299085 8.844 3.762 9.379 2.3547 -1.3407 2.6835 12526TIP3 OH299086 4.444 7.261 11.065 0.4011 0.0817 0.1400 12526TIP3 H199087 4.481 7.174 11.055 1.5261 0.5983 -0.3531 12526TIP3 H299088 4.498 7.303 0.064 -0.4607 0.2374 0.7624 12527TIP3 OH299089 6.883 0.709 0.264 0.1833 -0.4155 -0.4798 12527TIP3 H199090 6.914 0.711 0.355 -0.1716 1.4666 -0.3617 12527TIP3 H299091 6.947 0.654 0.219 3.0962 2.3006 0.0078 12528TIP3 OH299092 7.835 3.515 3.246 -0.0170 -0.0344 -0.4929 12528TIP3 H199093 7.812 3.426 3.221 -0.3828 -0.4817 1.2941 12528TIP3 H299094 7.865 3.508 3.336 2.2971 1.3125 -1.0888 12529TIP3 OH299095 2.850 8.692 2.307 -0.6457 -0.0317 -0.7769 12529TIP3 H199096 2.759 8.664 2.315 -0.6731 0.3813 0.8376 12529TIP3 H299097 2.874 8.672 2.217 -3.2844 2.7212 -2.2883 12530TIP3 OH299098 3.253 4.796 9.540 0.0191 0.3621 -0.1699 12530TIP3 H199099 3.192 4.866 9.517 -0.3641 0.0612 -0.1009 12530TIP3 H299100 3.229 4.772 9.630 0.1686 0.1698 -0.1804 12531TIP3 OH299101 10.973 5.716 8.735 -0.0839 -0.0610 -0.4572 12531TIP3 H199102 10.910 5.705 8.806 0.4493 1.2668 0.2377 12531TIP3 H299103 11.055 5.680 8.770 0.4310 1.5095 -0.0044 12532TIP3 OH299104 3.157 8.826 7.377 -0.2722 -0.2753 0.1088 12532TIP3 H199105 3.178 8.918 7.391 2.9666 -0.8837 0.0495 12532TIP3 H299106 3.223 8.796 7.314 0.2676 -3.1407 1.8656 12533TIP3 OH299107 8.030 4.642 10.406 -0.0067 -0.4438 1.2009 12533TIP3 H199108 8.002 4.734 10.408 1.5421 0.1254 -0.8552 12533TIP3 H299109 8.053 4.622 10.497 -0.3763 1.1917 1.6819 12534TIP3 OH299110 9.732 4.817 2.735 -0.6885 0.1739 0.0658 12534TIP3 H199111 9.649 4.865 2.739 -0.2247 0.9691 0.3477 12534TIP3 H299112 9.749 4.806 2.641 -0.9627 0.2526 0.0055 12535TIP3 OH299113 10.395 7.480 9.846 -0.1418 -0.1408 0.2360 12535TIP3 H199114 10.326 7.485 9.912 -0.5181 -3.4340 0.2402 12535TIP3 H299115 10.353 7.507 9.765 -0.7043 0.3049 0.6621 12536TIP3 OH299116 6.163 6.204 9.247 -0.0181 -0.3482 -0.0635 12536TIP3 H199117 6.229 6.231 9.311 -0.1504 1.6356 -0.6770 12536TIP3 H299118 6.095 6.272 9.253 1.3194 1.7646 -4.2490 12537TIP3 OH299119 10.620 4.321 10.019 -0.1416 0.5469 -0.6103 12537TIP3 H199120 10.701 4.357 10.056 1.6213 -2.5816 -1.0992 12537TIP3 H299121 10.568 4.297 10.096 1.1442 -0.9429 -0.1519 12538TIP3 OH299122 7.370 5.672 10.345 0.4386 -0.3081 0.4151 12538TIP3 H199123 7.275 5.677 10.342 0.4916 0.9490 0.5611 12538TIP3 H299124 7.394 5.628 10.263 -0.1667 1.1042 -0.5607 12539TIP3 OH299125 3.098 0.469 3.397 0.7084 -0.2358 0.2004 12539TIP3 H199126 3.149 0.453 3.476 1.5814 1.2850 0.0040 12539TIP3 H299127 3.161 0.459 3.325 0.0762 -0.9978 -0.2615 12540TIP3 OH299128 9.717 4.720 8.690 0.0859 0.0544 -0.9413 12540TIP3 H199129 9.680 4.697 8.775 0.2297 0.4826 -0.7631 12540TIP3 H299130 9.770 4.644 8.665 -1.1542 -0.7175 -1.3498 12541TIP3 OH299131 8.348 10.200 10.056 -0.4425 0.3762 0.0855 12541TIP3 H199132 8.272 10.144 10.072 -0.1542 0.0378 0.2709 12541TIP3 H299133 8.372 10.182 9.966 -1.0138 1.0120 -0.2054 12542TIP3 OH299134 5.532 10.297 10.163 0.4581 0.8423 -0.3202 12542TIP3 H199135 5.618 10.314 10.202 0.9396 0.3408 -1.1382 12542TIP3 H299136 5.522 10.202 10.168 -0.1055 0.9060 -0.1367 12543TIP3 OH299137 10.070 12.141 9.559 -0.2057 -0.1485 -0.2620 12543TIP3 H199138 10.066 0.009 9.470 -0.9719 -1.2011 -0.6676 12543TIP3 H299139 10.140 12.077 9.556 -1.0561 -1.0898 -0.4638 12544TIP3 OH299140 4.230 3.213 8.740 0.5522 0.0108 0.1015 12544TIP3 H199141 4.159 3.241 8.682 0.3857 -0.1673 0.2218 12544TIP3 H299142 4.218 3.265 8.820 0.5333 -0.0512 0.1385 12545TIP3 OH299143 9.713 9.904 7.630 -0.0307 -0.3072 0.2930 12545TIP3 H199144 9.642 9.968 7.629 -1.1350 -1.4778 -1.1090 12545TIP3 H299145 9.767 9.928 7.705 -0.2853 2.3451 -0.2841 12546TIP3 OH299146 7.815 10.972 3.705 -0.0389 -0.4877 -0.4537 12546TIP3 H199147 7.779 10.913 3.639 -0.3994 -0.2648 -0.4553 12546TIP3 H299148 7.741 10.995 3.761 -0.2625 1.2030 -1.3811 12547TIP3 OH299149 3.008 7.982 9.415 -0.3950 -0.2738 -0.0725 12547TIP3 H199150 2.940 8.018 9.472 -0.1844 2.3824 -1.3430 12547TIP3 H299151 3.088 7.986 9.467 -0.8326 -1.5791 0.7477 12548TIP3 OH299152 2.121 7.615 1.050 0.4279 -0.1088 -0.4834 12548TIP3 H199153 2.083 7.641 0.965 -0.5318 3.0999 0.7738 12548TIP3 H299154 2.211 7.590 1.029 0.3668 1.0499 -2.4184 12549TIP3 OH299155 6.581 0.026 3.310 0.5231 0.1424 0.2289 12549TIP3 H199156 6.526 12.123 3.344 0.2170 0.1435 -0.2626 12549TIP3 H299157 6.664 0.015 3.356 0.6600 -0.8689 -0.2267 12550TIP3 OH299158 0.313 9.316 0.410 0.0045 0.4131 -0.9924 12550TIP3 H199159 0.277 9.287 0.494 0.1718 -0.1814 -1.1239 12550TIP3 H299160 0.367 9.392 0.433 -1.0073 1.0756 -0.7451 12551TIP3 OH299161 4.627 8.364 0.344 0.6993 0.7438 0.5464 12551TIP3 H199162 4.634 8.270 0.331 -2.2468 0.4704 0.1352 12551TIP3 H299163 4.591 8.374 0.432 -1.7425 1.2366 -0.4314 12552TIP3 OH299164 0.501 9.947 6.711 -0.0277 -0.7570 -0.2986 12552TIP3 H199165 0.447 9.918 6.785 -1.2876 -0.9435 -1.2486 12552TIP3 H299166 0.564 9.876 6.698 -0.6380 -1.3363 -0.2034 12553TIP3 OH299167 3.651 11.452 7.093 -0.8445 -0.0320 -0.5563 12553TIP3 H199168 3.645 11.410 7.178 -0.9127 -0.2466 -0.6658 12553TIP3 H299169 3.744 11.476 7.085 -0.8248 -0.0723 -0.4508 12554TIP3 OH299170 10.844 7.707 11.042 -0.1419 -0.9029 0.4513 12554TIP3 H199171 10.794 7.688 0.054 -0.8641 -1.0720 -0.0296 12554TIP3 H299172 10.777 7.724 10.976 0.4275 2.4731 0.5936 12555TIP3 OH299173 2.635 7.629 1.017 -0.1637 0.2482 -0.4754 12555TIP3 H199174 2.694 7.705 1.021 -1.5744 1.3139 1.6727 12555TIP3 H299175 2.659 7.576 1.093 -1.5781 0.4227 0.1158 12556TIP3 OH299176 11.180 7.405 8.425 0.5090 0.2448 -0.2418 12556TIP3 H199177 11.169 7.368 8.512 1.0886 -0.4782 -0.4560 12556TIP3 H299178 11.227 7.487 8.438 0.0517 0.4360 0.1753 12557TIP3 OH299179 10.714 8.842 9.672 0.5926 -0.5331 0.0847 12557TIP3 H199180 10.752 8.883 9.750 2.7166 -1.9305 -0.1330 12557TIP3 H299181 10.788 8.835 9.611 -0.9006 0.0502 -1.8946 12558TIP3 OH299182 3.229 3.084 9.831 -0.1465 0.3029 -0.2298 12558TIP3 H199183 3.146 3.100 9.877 -0.5157 2.2897 -1.4585 12558TIP3 H299184 3.295 3.086 9.899 -1.0705 -1.0511 0.7450 12559TIP3 OH299185 0.231 0.953 3.392 0.2289 -0.2013 0.8677 12559TIP3 H199186 0.207 0.902 3.314 0.5189 -0.0940 0.7070 12559TIP3 H299187 0.150 0.957 3.443 0.2849 -1.1207 1.0478 12560TIP3 OH299188 8.570 0.543 0.547 -0.4103 0.3203 -0.0089 12560TIP3 H199189 8.533 0.624 0.584 0.2626 1.4157 -1.6015 12560TIP3 H299190 8.653 0.531 0.593 -1.5314 -0.7850 1.8444 12561TIP3 OH299191 10.008 11.844 8.737 0.4650 -0.8150 0.5377 12561TIP3 H199192 9.953 11.771 8.708 -1.0678 0.1276 0.9349 12561TIP3 H299193 10.034 11.821 8.826 1.4023 -1.6352 0.0643 12562TIP3 OH299194 1.718 5.091 2.358 0.3684 -0.0795 0.1995 12562TIP3 H199195 1.640 5.042 2.330 0.9726 -0.1153 -1.5300 12562TIP3 H299196 1.791 5.031 2.341 0.9629 0.7813 -0.3670 12563TIP3 OH299197 10.237 8.564 0.170 -0.1248 0.4466 -0.6000 12563TIP3 H199198 10.237 8.635 0.234 0.3504 -1.3805 1.5293 12563TIP3 H299199 10.221 8.608 0.086 -1.4230 2.8615 0.8104 12564TIP3 OH299200 10.863 3.251 9.764 -0.8719 -0.2689 -0.0457 12564TIP3 H199201 10.839 3.170 9.808 0.4703 -0.5426 0.2145 12564TIP3 H299202 10.854 3.318 9.831 2.5906 -0.8823 1.1784 12565TIP3 OH299203 5.676 4.279 1.355 0.0907 -0.0365 0.3795 12565TIP3 H199204 5.708 4.189 1.358 -1.0980 -0.4686 1.0519 12565TIP3 H299205 5.718 4.322 1.430 1.1281 0.1442 -0.2983 12566TIP3 OH299206 6.263 10.768 0.252 -0.1484 0.0621 -0.3706 12566TIP3 H199207 6.341 10.720 0.224 0.6389 1.2972 -0.3430 12566TIP3 H299208 6.284 10.799 0.340 -0.1650 1.4280 -0.8265 12567TIP3 OH299209 1.287 2.666 8.350 0.0048 -0.4346 -0.2813 12567TIP3 H199210 1.233 2.593 8.381 1.0318 -0.9560 0.3223 12567TIP3 H299211 1.235 2.744 8.370 -1.3414 -1.0024 -1.4133 12568TIP3 OH299212 3.296 1.125 2.512 -0.1370 0.3812 0.3020 12568TIP3 H199213 3.277 1.069 2.587 -0.9093 -0.1022 -0.2368 12568TIP3 H299214 3.211 1.136 2.469 0.5117 -0.4480 -1.2491 12569TIP3 OH299215 0.274 8.944 2.022 0.0680 -0.4703 0.5310 12569TIP3 H199216 0.218 9.011 2.061 -1.9132 -0.7349 -1.6794 12569TIP3 H299217 0.363 8.972 2.043 -0.7838 0.2147 3.7830 12570TIP3 OH299218 5.771 2.009 4.214 0.6126 -0.6258 0.3486 12570TIP3 H199219 5.733 1.941 4.270 0.3752 -0.9416 -0.1788 12570TIP3 H299220 5.699 2.070 4.199 0.3048 -1.1841 -0.5899 12571TIP3 OH299221 2.451 0.835 4.392 0.0727 0.1361 -0.7310 12571TIP3 H199222 2.532 0.813 4.346 0.0842 0.1051 -0.6967 12571TIP3 H299223 2.416 0.751 4.422 0.6302 0.2288 0.2493 12572TIP3 OH299224 11.774 11.527 0.631 0.0558 -0.2715 -0.8109 12572TIP3 H199225 11.749 11.590 0.699 3.1168 -0.1412 0.3646 12572TIP3 H299226 11.709 11.458 0.637 0.1549 -0.2382 2.2792 12573TIP3 OH299227 2.491 6.588 8.072 0.1650 -0.6585 -0.0820 12573TIP3 H199228 2.582 6.559 8.062 0.4191 -0.3740 1.2151 12573TIP3 H299229 2.448 6.558 7.993 1.3117 -1.1194 -0.5579 12574TIP3 OH299230 1.997 4.046 0.817 0.1090 -0.3866 -0.3470 12574TIP3 H199231 2.057 3.971 0.817 0.1813 -0.3705 1.2927 12574TIP3 H299232 1.917 4.012 0.856 -0.5760 -0.1074 -1.4708 12575TIP3 OH299233 6.721 11.195 3.338 0.0408 -0.0107 0.1604 12575TIP3 H199234 6.741 11.199 3.244 1.1857 -0.2728 0.3834 12575TIP3 H299235 6.799 11.231 3.381 -0.2653 -0.3684 1.0398 12576TIP3 OH299236 11.459 8.475 2.247 0.5367 -0.1715 0.0396 12576TIP3 H199237 11.400 8.465 2.172 0.4733 -0.7401 0.1597 12576TIP3 H299238 11.446 8.395 2.298 3.1102 -1.4432 -1.0970 12577TIP3 OH299239 10.010 8.918 0.488 -0.8486 -0.2428 0.1914 12577TIP3 H199240 9.919 8.895 0.507 -1.0167 -0.0448 -0.3610 12577TIP3 H299241 10.008 9.012 0.472 -0.1809 0.1945 2.3441 12578TIP3 OH299242 2.987 10.347 10.042 -0.1290 0.0818 0.6840 12578TIP3 H199243 2.994 10.269 9.987 -1.3832 -0.0366 0.6689 12578TIP3 H299244 3.000 10.420 9.981 -0.9002 -0.0702 0.3238 12579TIP3 OH299245 11.315 1.436 10.443 0.2525 0.6318 0.2351 12579TIP3 H199246 11.285 1.379 10.513 -0.9544 0.7021 -0.1973 12579TIP3 H299247 11.382 1.385 10.397 0.0478 0.0388 0.5877 12580TIP3 OH299248 2.676 4.932 10.476 0.7861 0.3390 0.1780 12580TIP3 H199249 2.585 4.937 10.505 -0.4235 -0.1340 -3.0868 12580TIP3 H299250 2.699 4.839 10.486 0.1499 0.0491 -0.9154 12581TIP3 OH299251 4.729 11.639 0.328 0.4027 0.1519 -0.6546 12581TIP3 H199252 4.727 11.574 0.257 -0.0624 -0.3956 -0.1492 12581TIP3 H299253 4.711 11.722 0.284 -1.0388 -0.3296 -1.0506 12582TIP3 OH299254 0.473 9.086 1.793 0.0628 -0.9569 0.0397 12582TIP3 H199255 0.458 8.996 1.763 -2.3735 -0.3877 -0.5833 12582TIP3 H299256 0.434 9.089 1.880 -2.3686 0.1596 -1.0093 12583TIP3 OH299257 1.533 0.161 10.431 -0.8686 0.5091 -0.0081 12583TIP3 H199258 1.580 0.176 10.348 -1.6887 2.1207 -0.2078 12583TIP3 H299259 1.445 0.196 10.415 -1.4717 -0.4544 1.0971 12584TIP3 OH299260 9.461 11.243 2.971 0.1004 0.2437 -0.1694 12584TIP3 H199261 9.402 11.314 2.948 -2.1314 -1.6326 -0.6855 12584TIP3 H299262 9.541 11.261 2.922 -1.2747 1.1407 -2.2211 12585TIP3 OH299263 1.728 7.113 8.593 0.5926 0.0848 0.1129 12585TIP3 H199264 1.801 7.173 8.586 -0.2503 1.0781 -0.6029 12585TIP3 H299265 1.767 7.030 8.620 1.9073 0.6961 0.1652 12586TIP3 OH299266 7.844 0.602 8.828 -0.3810 0.3384 -0.1945 12586TIP3 H199267 7.851 0.697 8.820 -0.8049 0.2228 -3.1198 12586TIP3 H299268 7.885 0.568 8.749 -3.0163 -1.7348 -0.8416 12587TIP3 OH299269 3.029 11.293 0.233 0.2768 -0.3086 -0.0073 12587TIP3 H199270 2.939 11.261 0.232 -0.5251 1.7710 -1.2370 12587TIP3 H299271 3.082 11.219 0.204 -1.1213 -1.3480 0.0274 12588TIP3 OH299272 11.018 9.582 1.872 0.4070 0.0889 0.4972 12588TIP3 H199273 11.063 9.651 1.824 -2.0747 0.9056 -0.8086 12588TIP3 H299274 11.062 9.501 1.845 0.0115 0.6691 -2.1832 12589TIP3 OH299275 3.849 3.480 8.560 -0.2687 0.4811 -0.5702 12589TIP3 H199276 3.854 3.538 8.636 -0.7092 -0.7605 0.4407 12589TIP3 H299277 3.929 3.428 8.564 -0.7230 -0.2128 -0.4338 12590TIP3 OH299278 2.880 1.279 0.599 -0.5538 0.5448 -0.5517 12590TIP3 H199279 2.903 1.294 0.507 -0.1144 0.0059 -0.5312 12590TIP3 H299280 2.886 1.366 0.639 0.1331 0.6345 -0.8421 12591TIP3 OH299281 6.477 4.430 1.720 0.0172 -0.4559 -0.2441 12591TIP3 H199282 6.565 4.467 1.729 -0.0402 -0.3440 -0.1374 12591TIP3 H299283 6.470 4.367 1.792 -0.6604 0.8754 0.9073 12592TIP3 OH299284 4.778 1.997 10.612 0.2232 -0.3151 0.3413 12592TIP3 H199285 4.781 2.034 10.524 1.5554 -0.7919 0.1708 12592TIP3 H299286 4.711 1.928 10.606 -0.5266 0.4238 0.0247 12593TIP3 OH299287 9.441 4.574 3.472 -0.1327 0.2764 0.4568 12593TIP3 H199288 9.365 4.522 3.497 -0.5518 1.3232 1.4892 12593TIP3 H299289 9.460 4.627 3.550 1.3714 0.3775 0.0579 12594TIP3 OH299290 0.328 10.659 10.383 -0.4907 0.4909 0.5530 12594TIP3 H199291 0.405 10.685 10.332 -0.9710 1.8055 0.4560 12594TIP3 H299292 0.340 10.565 10.398 1.8542 0.9000 1.7430 12595TIP3 OH299293 10.737 10.718 3.074 -0.1340 0.0713 -0.1467 12595TIP3 H199294 10.679 10.762 3.013 2.0262 1.7180 -1.1665 12595TIP3 H299295 10.726 10.765 3.156 -2.6433 -1.8036 0.7184 12596TIP3 OH299296 6.394 11.563 1.855 0.4613 -0.1398 -0.1767 12596TIP3 H199297 6.365 11.622 1.924 -1.4224 1.6840 -2.3700 12596TIP3 H299298 6.473 11.604 1.819 1.0729 -0.7612 0.4043 12597TIP3 OH299299 11.214 11.995 1.812 0.2002 0.0224 -0.3655 12597TIP3 H199300 11.243 12.080 1.847 2.6402 0.4602 -3.1155 12597TIP3 H299301 11.144 11.968 1.872 0.8704 2.8612 1.9550 12598TIP3 OH299302 5.505 7.999 8.837 -0.3519 0.0386 -0.0736 12598TIP3 H199303 5.493 8.085 8.878 0.2185 -0.3682 0.9860 12598TIP3 H299304 5.415 7.969 8.819 -0.5316 1.1099 -1.0233 12599TIP3 OH299305 10.905 0.102 0.183 -0.4377 -0.4903 -0.6128 12599TIP3 H199306 10.900 0.056 0.099 0.5572 -2.4209 0.3128 12599TIP3 H299307 10.999 0.110 0.200 -0.6276 -0.6145 0.5684 12600TIP3 OH299308 11.779 9.080 1.662 0.3611 -0.0886 -0.1107 12600TIP3 H199309 11.851 9.116 1.713 2.0654 1.0195 -3.0555 12600TIP3 H299310 11.808 8.992 1.638 0.7981 0.3437 -1.2630 12601TIP3 OH299311 7.265 5.023 10.533 -0.4950 -0.6166 0.4291 12601TIP3 H199312 7.352 5.011 10.496 -0.3232 0.5266 0.4383 12601TIP3 H299313 7.207 4.978 10.472 -0.3395 2.0101 -1.8718 12602TIP3 OH299314 9.659 5.315 3.205 -0.9261 -0.4522 -0.0331 12602TIP3 H199315 9.602 5.389 3.183 -1.0549 -1.0636 -1.9591 12602TIP3 H299316 9.722 5.351 3.267 -1.9535 0.8495 0.3157 12603TIP3 OH299317 10.109 11.130 3.397 -0.0542 -0.8508 0.1506 12603TIP3 H199318 10.082 11.051 3.445 -1.1078 -1.4497 -1.3433 12603TIP3 H299319 10.204 11.125 3.395 -0.0468 -1.3893 1.2074 12604TIP3 OH299320 3.255 6.384 9.009 0.2960 -0.6028 0.0052 12604TIP3 H199321 3.184 6.426 9.058 1.0259 -0.4769 0.9769 12604TIP3 H299322 3.258 6.294 9.042 -0.3615 -1.0491 -1.0911 12605TIP3 OH299323 1.283 2.196 1.485 -0.4035 0.5253 -0.3410 12605TIP3 H199324 1.330 2.264 1.437 0.9497 0.0668 0.2799 12605TIP3 H299325 1.326 2.193 1.571 -2.2410 0.7707 0.6441 12606TIP3 OH299326 10.813 8.544 3.107 0.7356 -0.1398 0.1996 12606TIP3 H199327 10.749 8.589 3.162 0.5928 0.3820 -0.3762 12606TIP3 H299328 10.834 8.464 3.155 1.3452 0.7523 1.4756 12607TIP3 OH299329 1.073 5.036 8.931 -0.3122 0.2342 0.8067 12607TIP3 H199330 1.040 5.095 8.999 0.8081 -0.7568 2.2612 12607TIP3 H299331 1.119 5.094 8.870 -1.8472 1.2141 0.5106 12608TIP3 OH299332 10.370 5.773 2.856 1.2398 0.1936 0.7905 12608TIP3 H199333 10.376 5.786 2.761 0.0841 -1.1621 0.5018 12608TIP3 H299334 10.454 5.732 2.880 1.4559 0.3583 0.3241 12609TIP3 OH299335 11.988 4.435 1.202 0.9137 0.0713 -0.0638 12609TIP3 H199336 11.934 4.368 1.245 0.1896 0.5111 -0.2690 12609TIP3 H299337 12.078 4.409 1.222 0.6223 -0.3081 0.8573 12610TIP3 OH299338 7.444 9.327 8.950 -0.7462 -0.3628 0.1778 12610TIP3 H199339 7.427 9.364 9.036 -1.4022 0.6710 -0.3735 12610TIP3 H299340 7.516 9.378 8.914 -2.1873 1.0194 -0.9164 12611TIP3 OH299341 2.954 8.930 2.121 0.0394 -0.2977 0.4037 12611TIP3 H199342 3.002 8.913 2.201 1.3758 -0.1907 -0.3500 12611TIP3 H299343 2.926 8.843 2.091 -3.2065 -0.1674 2.5318 12612TIP3 OH299344 0.293 2.625 6.912 -0.0075 -0.4608 0.0474 12612TIP3 H199345 0.282 2.532 6.891 -1.3032 -0.4953 0.7735 12612TIP3 H299346 0.385 2.642 6.896 -0.0314 -1.5265 -1.4616 12613TIP3 OH299347 5.709 8.718 9.148 0.1548 -0.5411 0.3953 12613TIP3 H199348 5.791 8.767 9.139 -1.4387 2.1263 -0.5956 12613TIP3 H299349 5.670 8.751 9.229 -1.0164 0.0357 -0.3672 12614TIP3 OH299350 10.638 4.621 9.101 0.2744 -0.3160 0.1822 12614TIP3 H199351 10.650 4.563 9.176 1.3007 -1.7759 -1.0421 12614TIP3 H299352 10.588 4.695 9.135 2.2817 0.0012 2.7426 12615TIP3 OH299353 10.188 3.845 8.065 0.2280 0.2936 0.3121 12615TIP3 H199354 10.255 3.849 7.996 -0.1191 1.8286 0.0404 12615TIP3 H299355 10.202 3.759 8.105 1.3060 -0.0907 -0.7937 12616TIP3 OH299356 11.294 0.213 1.245 0.2453 0.2747 0.5132 12616TIP3 H199357 11.296 0.145 1.177 0.6561 0.1736 0.6234 12616TIP3 H299358 11.227 0.275 1.214 -1.3286 -0.9987 1.2252 12617TIP3 OH299359 3.748 10.725 7.996 -0.0790 -0.0751 -0.6102 12617TIP3 H199360 3.755 10.806 7.945 2.0151 -0.1063 -0.4615 12617TIP3 H299361 3.785 10.658 7.938 -1.5377 -0.9094 -0.6218 12618TIP3 OH299362 7.354 1.192 1.905 0.2641 -0.4627 -0.3692 12618TIP3 H199363 7.366 1.105 1.944 0.8123 -0.3939 -0.3765 12618TIP3 H299364 7.340 1.251 1.979 -2.7852 -0.9259 -0.4435 12619TIP3 OH299365 5.107 3.175 10.885 -0.4170 -0.2041 0.2729 12619TIP3 H199366 5.198 3.185 10.912 -0.2998 -0.9748 0.1733 12619TIP3 H299367 5.071 3.264 10.887 -0.1044 -0.0914 1.8504 12620TIP3 OH299368 6.161 5.397 1.957 0.5257 -0.2824 -0.1311 12620TIP3 H199369 6.151 5.486 1.923 -0.2763 -0.5688 -0.7004 12620TIP3 H299370 6.108 5.396 2.037 2.6243 0.4666 1.3490 12621TIP3 OH299371 8.867 3.286 10.671 -1.4862 -0.8533 -0.2270 12621TIP3 H199372 8.774 3.267 10.660 -1.5767 0.1659 -1.4883 12621TIP3 H299373 8.886 3.354 10.605 0.3739 -1.7505 -0.6951 12622TIP3 OH299374 5.973 9.249 9.955 -0.7711 0.1981 0.8491 12622TIP3 H199375 5.917 9.221 9.883 -2.1322 0.1527 1.8835 12622TIP3 H299376 6.003 9.167 9.995 0.2344 0.2185 0.1783 12623TIP3 OH299377 7.615 9.498 7.716 0.0304 0.6487 0.2052 12623TIP3 H199378 7.543 9.536 7.666 2.2993 3.5222 -1.1584 12623TIP3 H299379 7.671 9.456 7.650 0.6461 0.2226 0.9680 12624TIP3 OH299380 11.124 1.744 2.074 -0.0710 -0.0476 0.2874 12624TIP3 H199381 11.183 1.819 2.061 -0.2432 0.2109 0.9774 12624TIP3 H299382 11.053 1.758 2.010 -0.4693 0.7586 0.8930 12625TIP3 OH299383 2.066 9.488 9.571 0.1616 -0.3343 -0.1420 12625TIP3 H199384 2.098 9.552 9.506 -0.7703 -0.4784 -0.7579 12625TIP3 H299385 2.139 9.427 9.582 0.3243 -0.3220 -1.0749 12626TIP3 OH299386 0.648 9.522 10.888 -0.1739 0.4704 0.1642 12626TIP3 H199387 0.582 9.472 10.841 -0.8480 1.4494 0.0244 12626TIP3 H299388 0.668 9.469 10.966 -1.3218 0.2754 0.3462 12627TIP3 OH299389 4.115 1.797 0.305 -0.4620 0.5033 0.0287 12627TIP3 H199390 4.172 1.725 0.333 -2.4481 -0.6824 1.3116 12627TIP3 H299391 4.038 1.789 0.361 -0.3545 4.3403 1.0354 12628TIP3 OH299392 9.385 0.781 1.126 -0.1305 -0.0249 -0.1805 12628TIP3 H199393 9.420 0.717 1.188 -0.6969 1.0811 1.3365 12628TIP3 H299394 9.401 0.866 1.167 -0.6329 0.7497 -1.5049 12629TIP3 OH299395 8.539 3.850 1.609 0.3371 -0.1680 -0.0301 12629TIP3 H199396 8.497 3.800 1.677 -1.0709 0.2151 -0.5863 12629TIP3 H299397 8.551 3.938 1.647 1.6729 -0.5502 0.5047 12630TIP3 OH299398 10.694 5.321 0.189 0.3348 0.0602 0.1851 12630TIP3 H199399 10.661 5.404 0.154 0.0570 0.5941 1.6490 12630TIP3 H299400 10.615 5.270 0.206 0.3989 0.2442 1.0645 12631TIP3 OH299401 8.934 4.791 0.163 -0.1646 -0.0583 -0.5071 12631TIP3 H199402 8.931 4.886 0.176 -0.0129 -0.1678 0.3799 12631TIP3 H299403 9.019 4.775 0.122 1.0212 -0.0635 1.7804 12632TIP3 OH299404 6.075 11.063 0.346 0.3302 -0.6015 -0.0051 12632TIP3 H199405 6.062 11.111 0.428 1.3347 1.5554 -1.0128 12632TIP3 H299406 5.999 11.087 0.293 0.1982 -1.1753 -0.0811 12633TIP3 OH299407 8.719 2.763 1.706 0.0286 -0.0282 -0.1700 12633TIP3 H199408 8.745 2.719 1.625 0.1773 -1.7918 0.7954 12633TIP3 H299409 8.786 2.738 1.770 -3.0092 -3.6158 2.0392 12634TIP3 OH299410 5.411 0.041 8.238 0.4867 0.5189 0.1804 12634TIP3 H199411 5.379 0.119 8.284 -1.0024 -0.4583 0.8608 12634TIP3 H299412 5.498 0.026 8.274 0.1598 0.9711 1.1892 12635TIP3 OH299413 8.778 10.076 3.189 0.0815 0.2934 0.5986 12635TIP3 H199414 8.769 10.047 3.098 0.0529 -0.2954 0.7851 12635TIP3 H299415 8.855 10.030 3.221 0.7548 1.3452 0.5547 12636TIP3 OH299416 0.247 11.574 2.322 -0.3640 -0.6052 -0.2408 12636TIP3 H199417 0.200 11.616 2.394 0.1034 0.1585 -0.3677 12636TIP3 H299418 0.335 11.558 2.358 -0.0134 0.1112 -0.7368 12637TIP3 OH299419 10.315 9.387 9.295 0.6472 0.1869 -0.1458 12637TIP3 H199420 10.366 9.465 9.314 -0.8768 1.2192 -0.1250 12637TIP3 H299421 10.228 9.406 9.328 0.3453 -1.7269 0.2977 12638TIP3 OH299422 1.231 7.042 0.023 -0.0600 -0.0245 0.3247 12638TIP3 H199423 1.296 7.022 0.091 1.1968 -1.5697 -1.2335 12638TIP3 H299424 1.269 7.116 11.043 0.9729 -1.3072 -0.9674 12639TIP3 OH299425 0.187 0.135 1.199 -0.1528 -0.3315 0.1785 12639TIP3 H199426 0.177 0.047 1.162 -1.7181 -0.0643 -0.1441 12639TIP3 H299427 0.138 0.132 1.281 0.4183 0.0364 0.5354 12640TIP3 OH299428 11.760 3.635 8.026 -0.2329 0.0934 -0.0634 12640TIP3 H199429 11.760 3.539 8.026 -0.8733 0.0820 -1.4059 12640TIP3 H299430 11.846 3.658 8.061 1.3865 -1.0369 -2.9510 12641TIP3 OH299431 3.676 2.858 3.309 -0.1866 0.2101 0.5213 12641TIP3 H199432 3.759 2.901 3.327 -0.7151 2.4806 -1.8764 12641TIP3 H299433 3.614 2.899 3.370 -0.1313 0.8024 0.1874 12642TIP3 OH299434 8.231 4.964 10.722 0.3584 -0.5919 0.8622 12642TIP3 H199435 8.294 5.000 10.658 -0.3930 -3.1443 -1.5170 12642TIP3 H299436 8.275 4.976 10.806 1.9775 1.8281 -0.1653 12643TIP3 OH299437 2.853 2.661 10.506 -0.2989 -0.6405 0.1177 12643TIP3 H199438 2.821 2.681 10.594 -2.4388 1.1339 -0.9675 12643TIP3 H299439 2.790 2.703 10.448 2.4616 0.5280 -2.2721 12644TIP3 OH299440 0.111 7.166 9.806 0.0046 -0.1628 -0.3409 12644TIP3 H199441 0.180 7.117 9.850 -0.5570 -1.2373 -0.6091 12644TIP3 H299442 0.101 7.122 9.721 -1.4550 -0.4612 -0.0470 12645TIP3 OH299443 9.143 1.636 0.568 -0.5335 -0.3016 0.2409 12645TIP3 H199444 9.215 1.589 0.525 -0.4269 -0.7608 0.9180 12645TIP3 H299445 9.068 1.577 0.561 -1.1678 0.6060 -1.4145 12646TIP3 OH299446 5.955 11.963 8.303 0.7066 -0.4482 0.0063 12646TIP3 H199447 6.006 12.017 8.243 -1.2823 1.4029 -0.1541 12646TIP3 H299448 5.980 11.994 8.390 -0.5886 0.9777 -0.0916 12647TIP3 OH299449 12.117 7.045 10.628 0.0329 0.4855 -0.4049 12647TIP3 H199450 0.021 6.984 10.617 0.8326 1.3109 0.0533 12647TIP3 H299451 12.148 7.107 10.694 -1.0821 0.8899 -0.2304 12648TIP3 OH299452 4.599 10.101 9.669 -0.7208 -0.7146 0.2014 12648TIP3 H199453 4.527 10.054 9.627 0.2540 -1.4192 -0.7402 12648TIP3 H299454 4.581 10.093 9.763 -1.1751 -2.0271 0.0273 12649TIP3 OH299455 2.855 0.258 1.424 -0.5136 0.2593 -0.4329 12649TIP3 H199456 2.917 0.198 1.467 -1.0418 -0.4494 -0.6513 12649TIP3 H299457 2.844 0.222 1.336 1.3588 2.2642 -1.6014 12650TIP3 OH299458 4.327 1.883 9.201 0.2103 -0.4565 -0.3260 12650TIP3 H199459 4.339 1.792 9.228 1.0861 -0.3705 -0.4239 12650TIP3 H299460 4.238 1.904 9.230 -0.0357 -1.3633 -0.3662 12651TIP3 OH299461 10.651 12.045 8.930 0.6297 0.3150 -0.0259 12651TIP3 H199462 10.605 12.114 8.978 -0.3735 0.1395 -0.6950 12651TIP3 H299463 10.718 12.014 8.991 0.1305 0.8736 0.8362 12652TIP3 OH299464 11.879 1.472 3.175 0.4577 0.3683 0.3035 12652TIP3 H199465 11.861 1.386 3.213 -1.6065 0.5316 -0.1628 12652TIP3 H299466 11.839 1.534 3.236 1.7903 1.0190 0.5544 12653TIP3 OH299467 3.011 10.233 10.676 -0.6968 -0.1520 -0.1741 12653TIP3 H199468 2.945 10.170 10.706 0.6722 -0.8318 1.5768 12653TIP3 H299469 3.064 10.185 10.613 -1.7481 0.3754 -1.5321 12654TIP3 OH299470 3.429 4.107 8.774 0.0271 0.3556 0.3472 12654TIP3 H199471 3.346 4.066 8.798 0.6280 -0.7200 0.6989 12654TIP3 H299472 3.413 4.201 8.782 -1.4299 0.2054 -0.5745 12655TIP3 OH299473 5.782 12.152 10.140 0.0957 -0.1051 -0.1729 12655TIP3 H199474 5.690 12.145 10.114 0.5849 -1.6096 -1.6092 12655TIP3 H299475 5.813 0.063 10.096 -0.2017 -0.2530 -0.6518 12656TIP3 OH299476 0.285 2.292 9.363 -0.1063 -0.0507 -0.4444 12656TIP3 H199477 0.229 2.346 9.419 0.9177 0.8959 -0.2878 12656TIP3 H299478 0.351 2.256 9.422 0.9969 0.9732 -0.9934 12657TIP3 OH299479 9.662 5.361 0.306 -0.1814 -0.3961 -0.1375 12657TIP3 H199480 9.573 5.395 0.299 -0.7512 -1.9798 -0.9214 12657TIP3 H299481 9.712 5.411 0.241 -0.3765 0.7836 0.5867 12658TIP3 OH299482 9.635 11.152 3.938 -0.2994 -0.7887 -0.3044 12658TIP3 H199483 9.571 11.213 3.900 1.2517 1.0979 -0.0712 12658TIP3 H299484 9.668 11.103 3.863 -0.6451 -0.4394 -0.6987 12659TIP3 OH299485 11.443 0.782 0.664 0.5447 -0.3489 0.0169 12659TIP3 H199486 11.450 0.824 0.750 -0.4450 0.6206 -0.3406 12659TIP3 H299487 11.354 0.804 0.635 1.3379 0.5581 -1.8613 12660TIP3 OH299488 11.218 12.167 9.649 0.0378 0.7129 -0.2027 12660TIP3 H199489 11.123 0.003 9.659 0.2222 -0.4773 3.1820 12660TIP3 H299490 11.233 12.097 9.585 -1.3356 0.1603 0.0650 12661TIP3 OH299491 8.979 0.323 1.563 -0.2521 0.6162 0.0205 12661TIP3 H199492 8.917 0.355 1.498 2.6326 1.0236 -2.7700 12661TIP3 H299493 8.997 0.398 1.620 -1.8144 0.6308 0.5358 12662TIP3 OH299494 4.555 6.009 6.377 -0.3152 -0.0995 0.4178 12662TIP3 H199495 4.561 5.965 6.292 0.6756 -0.8076 0.8323 12662TIP3 H299496 4.587 6.097 6.361 -1.9450 0.3886 -0.3392 12663TIP3 OH299497 12.030 2.442 1.432 0.1290 -0.2076 0.0319 12663TIP3 H199498 12.059 2.481 1.515 -0.5067 0.7207 -0.1652 12663TIP3 H299499 11.935 2.435 1.441 -0.0150 0.4834 -0.8415 12664TIP3 OH299500 2.895 10.979 3.692 0.1406 -0.0940 0.2507 12664TIP3 H199501 2.931 10.958 3.605 -1.3735 -1.0256 -0.1799 12664TIP3 H299502 2.911 11.073 3.702 -0.2558 0.1692 -1.3312 12665TIP3 OH299503 10.614 4.719 0.665 0.3978 0.3432 0.3693 12665TIP3 H199504 10.672 4.792 0.644 0.5948 0.2083 0.4447 12665TIP3 H299505 10.551 4.717 0.593 0.1916 0.7910 0.5288 12666TIP3 OH299506 7.628 8.022 9.941 0.6112 0.5161 -0.2144 12666TIP3 H199507 7.578 7.967 10.001 0.5566 0.6499 -0.1365 12666TIP3 H299508 7.705 8.049 9.993 1.2445 -0.4414 -0.6304 12667TIP3 OH299509 5.612 1.255 1.721 -0.0440 0.0763 0.4697 12667TIP3 H199510 5.565 1.172 1.728 0.4824 -0.1528 1.6483 12667TIP3 H299511 5.543 1.321 1.714 -0.5387 -0.3277 1.2952 12668TIP3 OH299512 3.221 1.731 9.043 -0.2646 -0.3614 0.5413 12668TIP3 H199513 3.255 1.742 9.132 0.1204 -0.4564 0.4098 12668TIP3 H299514 3.147 1.671 9.053 -1.1621 0.8060 0.9897 12669TIP3 OH299515 4.841 10.896 2.167 -0.3651 -0.1450 0.2720 12669TIP3 H199516 4.901 10.919 2.096 2.7393 -1.2329 2.3320 12669TIP3 H299517 4.838 10.800 2.165 -1.5720 -0.1318 0.6290 12670TIP3 OH299518 3.663 7.660 8.656 0.5123 -0.5025 0.6326 12670TIP3 H199519 3.730 7.629 8.716 1.0099 -0.5978 0.0399 12670TIP3 H299520 3.582 7.620 8.687 0.8039 -0.7398 1.0938 12671TIP3 OH299521 7.932 5.012 2.741 0.0867 0.1114 -0.1146 12671TIP3 H199522 7.846 5.010 2.699 0.6637 -1.7389 -1.3258 12671TIP3 H299523 7.919 4.967 2.824 0.1993 -1.7773 -1.0679 12672TIP3 OH299524 2.237 3.208 10.431 0.1251 0.1336 -0.5399 12672TIP3 H199525 2.172 3.158 10.380 -0.1022 0.4306 -0.5450 12672TIP3 H299526 2.198 3.215 10.518 1.2071 -1.7387 0.1658 12673TIP3 OH299527 3.275 2.520 9.591 0.1250 -0.5213 0.2243 12673TIP3 H199528 3.286 2.492 9.682 0.4127 -1.3937 -0.0702 12673TIP3 H299529 3.352 2.485 9.546 1.3435 2.0387 0.1167 12674TIP3 OH299530 3.883 6.789 0.567 0.5941 0.0826 -0.5018 12674TIP3 H199531 3.938 6.770 0.643 0.3591 -0.7393 -0.5292 12674TIP3 H299532 3.943 6.794 0.493 0.7297 0.0754 -0.3918 12675TIP3 OH299533 5.840 10.831 0.409 0.0111 -0.0731 -0.2758 12675TIP3 H199534 5.889 10.879 0.476 0.2957 0.3120 -0.7533 12675TIP3 H299535 5.903 10.819 0.338 -0.1626 -0.8616 -0.2961 12676TIP3 OH299536 8.757 5.847 9.097 -0.3197 0.0040 0.3330 12676TIP3 H199537 8.804 5.816 9.174 -1.1682 0.8238 1.2111 12676TIP3 H299538 8.797 5.800 9.024 -0.5415 -1.9870 1.4152 12677TIP3 OH299539 5.054 6.089 10.431 -0.1028 -0.3559 -0.0367 12677TIP3 H199540 5.124 6.155 10.428 -0.3873 -0.0814 -2.5432 12677TIP3 H299541 5.057 6.055 10.521 1.6970 1.2894 0.5947 12678TIP3 OH299542 8.384 8.861 0.889 -0.0453 -0.7451 -0.4840 12678TIP3 H199543 8.300 8.897 0.859 0.5378 -1.4802 -3.3449 12678TIP3 H299544 8.362 8.813 0.968 -1.7024 1.7583 0.7317 12679TIP3 OH299545 8.779 8.522 8.283 0.0357 -0.6331 -0.1705 12679TIP3 H199546 8.870 8.492 8.274 1.5383 3.0013 1.0664 12679TIP3 H299547 8.755 8.498 8.372 1.0623 1.2057 0.6549 12680TIP3 OH299548 4.621 2.376 1.934 -0.5498 -0.4178 0.3494 12680TIP3 H199549 4.703 2.329 1.949 -1.4694 -2.4032 -0.4759 12680TIP3 H299550 4.648 2.464 1.905 1.3031 -1.3572 -0.9437 12681TIP3 OH299551 5.815 2.743 0.750 0.5108 0.4541 0.0890 12681TIP3 H199552 5.805 2.835 0.727 -1.6922 0.4547 0.8707 12681TIP3 H299553 5.904 2.737 0.785 1.2279 1.9521 -1.3666 12682TIP3 OH299554 3.785 9.154 8.722 -0.3663 0.7076 0.2401 12682TIP3 H199555 3.706 9.129 8.770 -1.3238 0.3999 -1.4154 12682TIP3 H299556 3.779 9.250 8.713 -0.7657 0.6453 -0.2108 12683TIP3 OH299557 5.214 6.531 8.170 0.2276 -0.4797 0.2404 12683TIP3 H199558 5.224 6.476 8.092 -0.6905 -0.2036 -0.0799 12683TIP3 H299559 5.133 6.579 8.155 0.9308 0.8560 0.5821 12684TIP3 OH299560 1.413 2.964 8.238 -0.0492 0.0824 0.5434 12684TIP3 H199561 1.396 3.058 8.233 -0.3157 -0.0193 -0.5631 12684TIP3 H299562 1.340 2.929 8.289 -0.3770 0.3634 0.2672 12685TIP3 OH299563 0.953 2.091 10.338 -0.0166 0.9185 -0.0219 12685TIP3 H199564 0.946 2.161 10.273 0.7642 0.8417 -0.1916 12685TIP3 H299565 1.043 2.060 10.331 -0.9467 -1.6975 -1.5741 12686TIP3 OH299566 10.247 9.771 1.971 -0.1833 0.0336 -0.5970 12686TIP3 H199567 10.309 9.700 1.983 0.1916 0.3993 -0.3504 12686TIP3 H299568 10.238 9.780 1.876 3.8815 3.1504 -0.9454 12687TIP3 OH299569 1.550 1.352 9.103 -0.2133 0.7494 0.3828 12687TIP3 H199570 1.545 1.278 9.042 0.5222 2.3930 -1.8259 12687TIP3 H299571 1.639 1.385 9.093 -0.6010 2.0950 1.1231 12688TIP3 OH299572 11.627 1.724 2.067 0.5070 0.1607 0.4167 12688TIP3 H199573 11.677 1.678 2.000 -1.3475 0.5858 -1.3580 12688TIP3 H299574 11.591 1.655 2.122 0.6679 -0.3068 -0.0624 12689TIP3 OH299575 4.248 10.336 1.076 -0.4441 -0.2373 0.3202 12689TIP3 H199576 4.262 10.242 1.065 -1.6865 -0.2307 -1.8373 12689TIP3 H299577 4.193 10.343 1.154 -0.9831 -1.3771 0.0621 12690TIP3 OH299578 6.550 11.708 0.833 0.0772 0.3304 -0.0171 12690TIP3 H199579 6.640 11.701 0.865 -0.6797 -0.5740 2.1441 12690TIP3 H299580 6.533 11.623 0.791 -0.3764 -0.3528 1.4633 12691TIP3 OH299581 5.102 9.078 2.346 0.1700 0.0321 0.3651 12691TIP3 H199582 5.066 9.095 2.259 -1.1757 2.2964 1.2654 12691TIP3 H299583 5.184 9.128 2.348 -0.9596 1.9786 1.0995 12692TIP3 OH299584 6.631 0.156 8.645 0.3912 0.5504 -0.1672 12692TIP3 H199585 6.613 0.143 8.552 -0.1598 -1.4887 0.1700 12692TIP3 H299586 6.711 0.105 8.661 -0.9767 -1.3633 0.9552 12693TIP3 OH299587 2.359 4.381 3.071 -0.8917 -0.4232 0.3743 12693TIP3 H199588 2.342 4.315 3.138 -1.0116 -1.4461 -0.6392 12693TIP3 H299589 2.272 4.419 3.054 -0.7478 0.3723 1.3079 12694TIP3 OH299590 7.702 4.439 2.878 -0.4050 -0.4511 0.0486 12694TIP3 H199591 7.686 4.529 2.849 -0.9459 0.3412 2.5274 12694TIP3 H299592 7.749 4.398 2.806 0.1361 1.9228 -1.0419 12695TIP3 OH299593 6.109 10.178 9.325 0.0400 -0.0583 -0.0682 12695TIP3 H199594 6.143 10.266 9.336 1.1268 -0.2289 -1.7053 12695TIP3 H299595 6.018 10.183 9.355 0.4225 1.3040 0.9662 12696TIP3 OH299596 5.132 11.253 8.007 0.1114 -0.2877 -0.2100 12696TIP3 H199597 5.221 11.279 8.032 -0.6276 1.9135 0.3864 12696TIP3 H299598 5.138 11.159 7.991 2.4660 -0.2598 0.1315 12697TIP3 OH299599 10.753 6.762 10.391 -0.0755 0.1134 0.1824 12697TIP3 H199600 10.659 6.767 10.408 -0.1576 -1.8461 0.5506 12697TIP3 H299601 10.759 6.737 10.298 0.1135 0.9543 -0.0398 12698TIP3 OH299602 10.309 6.723 1.658 0.3459 0.2628 0.2396 12698TIP3 H199603 10.254 6.775 1.599 -0.0518 1.6039 1.7324 12698TIP3 H299604 10.398 6.746 1.634 0.1782 1.3071 0.5649 12699TIP3 OH299605 10.164 1.723 8.637 -0.0918 -0.1314 0.1904 12699TIP3 H199606 10.257 1.746 8.634 0.4879 -2.3687 -2.1787 12699TIP3 H299607 10.130 1.749 8.552 -1.6491 0.4486 0.9481 12700TIP3 OH299608 11.834 12.060 7.768 -0.4042 -0.4992 -0.1272 12700TIP3 H199609 11.899 12.126 7.791 0.8752 -2.0265 0.8918 12700TIP3 H299610 11.763 12.109 7.726 0.2068 1.5682 1.1249 12701TIP3 OH299611 2.222 2.088 0.224 -0.3519 0.0829 -0.6490 12701TIP3 H199612 2.175 2.162 0.186 0.0429 -0.7294 -2.8717 12701TIP3 H299613 2.195 2.086 0.316 0.2708 3.4812 -0.2613 12702TIP3 OH299614 4.327 5.594 0.111 -0.4757 -0.0791 -0.2101 12702TIP3 H199615 4.414 5.565 0.138 0.9254 0.6268 -3.4507 12702TIP3 H299616 4.318 5.682 0.146 0.0133 -0.2470 0.3409 12703TIP3 OH299617 8.302 9.403 0.565 -0.0981 0.2064 -0.2906 12703TIP3 H199618 8.245 9.446 0.629 1.4055 2.9625 -0.6628 12703TIP3 H299619 8.353 9.341 0.616 -1.3464 -0.1852 0.5329 12704TIP3 OH299620 1.221 12.134 9.601 -0.0118 -0.1389 -0.5387 12704TIP3 H199621 1.287 0.003 9.541 1.2591 -0.9933 0.2868 12704TIP3 H299622 1.270 12.072 9.655 -1.3367 -0.1631 0.6850 12705TIP3 OH299623 1.704 11.011 0.702 0.0871 -0.8512 -0.1752 12705TIP3 H199624 1.743 11.021 0.615 -0.5829 -2.0467 -0.6380 12705TIP3 H299625 1.673 11.099 0.725 -2.5167 -0.9981 -2.5127 12706TIP3 OH299626 3.687 3.322 9.117 0.5404 -0.0266 -0.6433 12706TIP3 H199627 3.677 3.413 9.145 -0.2396 -0.2531 -0.1421 12706TIP3 H299628 3.597 3.295 9.096 0.3994 -1.3885 1.4653 12707TIP3 OH299629 0.394 7.180 8.266 1.1079 0.0571 -0.4225 12707TIP3 H199630 0.381 7.225 8.349 -2.4824 2.3741 -1.9869 12707TIP3 H299631 0.423 7.248 8.206 3.5316 -1.5471 -1.2382 12708TIP3 OH299632 0.220 0.137 10.673 -0.0204 -0.4784 -0.2795 12708TIP3 H199633 0.258 0.055 10.705 -1.4601 -2.2521 -2.7279 12708TIP3 H299634 0.258 0.148 10.586 -1.6094 0.1641 -0.9257 12709TIP3 OH299635 10.218 11.347 1.375 0.4268 0.1220 0.0963 12709TIP3 H199636 10.244 11.432 1.411 0.3319 0.1365 0.1329 12709TIP3 H299637 10.233 11.354 1.281 2.6630 -0.6221 0.3422 12710TIP3 OH299638 10.330 3.981 1.525 -0.4542 -0.0829 0.0522 12710TIP3 H199639 10.306 3.963 1.434 1.6439 -1.0257 -0.3656 12710TIP3 H299640 10.352 3.895 1.561 2.2191 0.6467 0.3515 12711TIP3 OH299641 8.416 11.010 1.171 -0.4645 -0.4714 0.1799 12711TIP3 H199642 8.464 11.092 1.163 -1.6154 0.5726 2.8826 12711TIP3 H299643 8.472 10.956 1.227 -1.6599 0.1934 2.0961 12712TIP3 OH299644 3.076 5.004 9.510 -0.5375 -0.0248 0.1737 12712TIP3 H199645 3.121 5.057 9.444 0.3775 0.5306 1.2041 12712TIP3 H299646 3.033 5.068 9.567 -2.8301 -0.5437 -0.8512 12713TIP3 OH299647 5.708 9.356 9.206 -0.5294 0.7850 0.3168 12713TIP3 H199648 5.716 9.328 9.115 0.7803 2.3725 -0.1024 12713TIP3 H299649 5.795 9.346 9.242 -1.1436 -0.3026 1.5885 12714TIP3 OH299650 11.487 4.049 8.007 -0.1801 0.4681 -0.0158 12714TIP3 H199651 11.417 3.984 8.000 -0.4059 0.8640 -1.8787 12714TIP3 H299652 11.560 4.011 7.957 0.1526 1.0477 0.0167 12715TIP3 OH299653 0.276 7.800 8.336 0.3552 -0.0157 0.2324 12715TIP3 H199654 0.364 7.828 8.311 1.0442 -1.5812 0.7800 12715TIP3 H299655 0.289 7.715 8.379 -1.2096 0.6686 2.1930 12716TIP3 OH299656 9.237 10.637 2.761 -0.5591 0.2609 -0.5924 12716TIP3 H199657 9.322 10.593 2.768 -1.6711 -1.8928 0.3131 12716TIP3 H299658 9.180 10.588 2.820 -2.3313 1.9295 -0.8382 12717TIP3 OH299659 9.480 3.412 8.913 -0.1549 -0.0127 0.0050 12717TIP3 H199660 9.563 3.388 8.953 -0.7827 0.2944 1.5671 12717TIP3 H299661 9.458 3.497 8.951 -1.5303 -0.4330 0.2059 12718TIP3 OH299662 8.540 5.832 9.694 -0.2236 0.2015 -0.2563 12718TIP3 H199663 8.516 5.918 9.661 -0.0327 0.0413 -0.8311 12718TIP3 H299664 8.603 5.798 9.629 1.0901 0.3730 0.8803 12719TIP3 OH299665 10.608 3.513 9.586 0.7289 -0.3743 0.2933 12719TIP3 H199666 10.688 3.564 9.598 -0.2633 0.8214 2.6310 12719TIP3 H299667 10.634 3.423 9.605 1.7024 -0.1523 0.0720 12720TIP3 OH299668 3.273 9.241 2.230 0.9272 0.0448 -0.4682 12720TIP3 H199669 3.300 9.327 2.262 0.4250 0.2605 -0.6120 12720TIP3 H299670 3.266 9.187 2.309 0.1128 0.4541 -0.2581 12721TIP3 OH299671 8.769 8.791 2.297 -0.4787 -0.2939 -0.1580 12721TIP3 H199672 8.824 8.722 2.333 -0.7799 -0.9215 -0.8823 12721TIP3 H299673 8.736 8.756 2.214 -2.9204 -0.4491 0.7720 12722TIP3 OH299674 1.478 0.184 8.574 0.0703 0.0605 0.7888 12722TIP3 H199675 1.568 0.192 8.544 -0.4004 -0.3733 -0.8943 12722TIP3 H299676 1.464 0.090 8.581 -0.7235 0.0405 -0.6502 12723TIP3 OH299677 10.463 3.917 9.682 -0.2901 -0.0501 -1.0939 12723TIP3 H199678 10.456 3.953 9.771 1.5938 -1.6222 -0.2166 12723TIP3 H299679 10.557 3.919 9.663 -0.5499 -0.7458 -2.6183 12724TIP3 OH299680 10.788 1.827 0.244 -0.2169 0.3815 -0.0774 12724TIP3 H199681 10.837 1.757 0.201 0.2627 0.7025 -0.0644 12724TIP3 H299682 10.764 1.790 0.329 1.1702 0.6691 0.4688 12725TIP3 OH299683 4.011 10.865 3.823 -0.2033 -0.0948 -0.5118 12725TIP3 H199684 4.079 10.836 3.763 -0.0592 -0.9247 0.0413 12725TIP3 H299685 4.059 10.905 3.895 -0.2121 -1.7302 0.4465 12726TIP3 OH299686 3.020 3.970 0.549 -0.3966 0.0114 -0.4247 12726TIP3 H199687 2.985 3.881 0.539 -0.3391 0.0097 -0.6062 12726TIP3 H299688 2.987 3.998 0.634 0.0892 -0.4079 -0.0920 12727TIP3 OH299689 0.456 9.159 9.624 0.2628 -0.5391 0.5009 12727TIP3 H199690 0.524 9.150 9.690 1.0490 0.0088 -0.2216 12727TIP3 H299691 0.427 9.250 9.632 -0.0948 -0.6533 0.5212 12728TIP3 OH299692 6.529 1.152 3.340 0.0402 0.8077 -0.0593 12728TIP3 H199693 6.508 1.244 3.355 0.8158 1.0392 -0.3203 12728TIP3 H299694 6.513 1.110 3.425 -3.9610 0.4001 -0.8386 12729TIP3 OH299695 6.264 11.636 10.635 -0.3710 0.1947 0.0275 12729TIP3 H199696 6.200 11.579 10.592 1.6901 -0.5691 -2.2085 12729TIP3 H299697 6.308 11.579 10.698 -0.8510 0.3383 0.5032 12730TIP3 OH299698 6.418 11.142 10.749 -0.5211 0.4347 0.0575 12730TIP3 H199699 6.498 11.190 10.774 -0.4535 -0.4317 1.6076 12730TIP3 H299700 6.393 11.181 10.665 0.7053 1.7355 0.2457 12731TIP3 OH299701 7.864 2.226 8.664 -0.0838 0.6266 0.8312 12731TIP3 H199702 7.809 2.271 8.728 0.2143 0.2378 1.3707 12731TIP3 H299703 7.849 2.133 8.680 1.0276 0.5099 1.2590 12732TIP3 OH299704 1.188 4.437 8.078 0.6989 -0.0343 0.4201 12732TIP3 H199705 1.199 4.510 8.017 2.3483 -0.8069 -0.2700 12732TIP3 H299706 1.271 4.433 8.126 0.9224 -1.8559 -0.0317 12733TIP3 OH299707 0.163 7.015 10.819 -0.3060 -0.2886 0.2965 12733TIP3 H199708 0.243 6.968 10.797 -0.1318 0.7140 -1.3929 12733TIP3 H299709 0.102 6.947 10.846 0.3832 -1.3254 -0.6977 12734TIP3 OH299710 11.475 0.093 2.558 -0.5128 -0.0962 0.0983 12734TIP3 H199711 11.442 0.014 2.515 -2.5904 0.8284 -0.1673 12734TIP3 H299712 11.519 0.062 2.636 -0.6148 -1.5579 -0.3956 12735TIP3 OH299713 7.922 5.260 9.843 -0.4599 -0.2796 0.1448 12735TIP3 H199714 7.931 5.245 9.937 -0.2971 0.4821 0.2555 12735TIP3 H299715 7.983 5.331 9.824 0.1474 -1.0148 -0.6995 12736TIP3 OH299716 9.456 0.239 8.277 -0.5762 -0.6025 -0.7512 12736TIP3 H199717 9.380 0.207 8.327 0.0021 -1.0948 -0.1676 12736TIP3 H299718 9.496 0.160 8.241 0.9077 -0.5846 0.7538 12737TIP3 OH299719 6.881 2.692 4.460 -0.6381 -0.3914 0.1444 12737TIP3 H199720 6.819 2.723 4.527 -0.1321 -0.6464 0.7393 12737TIP3 H299721 6.846 2.725 4.378 -0.5424 1.1008 0.6767 12738TIP3 OH299722 11.508 2.935 9.848 -0.0137 -0.4782 -0.0843 12738TIP3 H199723 11.512 3.029 9.831 0.1459 -0.7141 -1.4296 12738TIP3 H299724 11.593 2.901 9.820 -0.2711 -1.1023 -0.1386 12739TIP3 OH299725 4.897 1.555 2.920 0.1506 -0.2970 -0.6851 12739TIP3 H199726 4.847 1.583 2.843 1.9548 1.1571 -1.4177 12739TIP3 H299727 4.902 1.460 2.912 -1.2383 -0.3327 -1.3643 12740TIP3 OH299728 7.310 2.997 10.871 0.1146 0.5380 0.1932 12740TIP3 H199729 7.367 3.073 10.883 0.0664 1.0261 -2.1364 12740TIP3 H299730 7.240 3.028 10.814 -0.3573 -1.0548 -0.1549 12741TIP3 OH299731 3.179 2.375 0.052 -0.1705 -0.1062 0.5232 12741TIP3 H199732 3.220 2.444 0.104 -0.3506 0.3198 0.0964 12741TIP3 H299733 3.107 2.418 0.006 -3.0076 -1.3547 3.3969 12742TIP3 OH299734 5.845 1.454 10.474 -0.2768 -0.1794 0.5807 12742TIP3 H199735 5.796 1.484 10.397 -0.0995 -1.2726 0.0362 12742TIP3 H299736 5.833 1.359 10.476 0.6602 -0.3003 1.2580 12743TIP3 OH299737 10.118 11.032 1.081 -0.1382 0.0605 -0.4548 12743TIP3 H199738 10.031 11.070 1.068 -0.1311 -0.0592 -0.8847 12743TIP3 H299739 10.119 10.955 1.025 1.0713 1.3693 -2.3861 12744TIP3 OH299740 3.535 4.841 0.836 -0.4511 -0.1805 0.3814 12744TIP3 H199741 3.588 4.771 0.873 -0.0189 -0.8779 -1.4461 12744TIP3 H299742 3.595 4.888 0.778 -0.6648 1.8949 1.7449 12745TIP3 OH299743 0.907 1.328 2.270 0.6915 -0.5708 -0.1842 12745TIP3 H199744 0.955 1.383 2.331 -1.5573 1.5965 -0.2091 12745TIP3 H299745 0.911 1.374 2.186 -0.6011 -0.7903 -0.3980 12746TIP3 OH299746 9.111 8.849 0.900 0.1195 -0.5738 0.9485 12746TIP3 H199747 9.128 8.943 0.894 0.4776 -0.5728 1.8175 12746TIP3 H299748 9.190 8.808 0.864 -0.1594 -0.5462 0.2946 12747TIP3 OH299749 6.039 6.212 10.302 -0.3742 -0.8341 -1.2064 12747TIP3 H199750 6.009 6.192 10.391 1.1176 -2.3432 -0.9911 12747TIP3 H299751 6.132 6.192 10.303 0.6921 3.2759 -1.9707 12748TIP3 OH299752 4.363 4.882 8.983 -0.1177 0.4085 0.0508 12748TIP3 H199753 4.357 4.811 8.918 1.2306 0.7001 -0.4181 12748TIP3 H299754 4.357 4.837 9.067 0.0370 -0.1922 -0.2488 12749TIP3 OH299755 1.876 10.101 0.043 -0.3373 -0.5176 0.4173 12749TIP3 H199756 1.954 10.153 0.022 -0.5368 -0.2786 0.2590 12749TIP3 H299757 1.888 10.075 0.134 -0.3460 0.0162 0.5739 12750TIP3 OH299758 7.471 7.212 11.029 -0.3878 0.4917 -0.0345 12750TIP3 H199759 7.512 7.257 0.035 1.2186 1.9876 -1.7305 12750TIP3 H299760 7.434 7.282 10.976 -2.2817 -0.6233 -0.2538 12751TIP3 OH299761 10.110 11.250 9.957 0.2972 0.1020 0.6562 12751TIP3 H199762 10.065 11.309 10.018 -0.6293 -0.4987 0.5636 12751TIP3 H299763 10.046 11.182 9.938 1.2610 -0.7966 0.5517 12752TIP3 OH299764 4.214 10.450 8.116 -0.5740 0.0655 0.2684 12752TIP3 H199765 4.167 10.500 8.049 -1.9416 -1.0225 0.3662 12752TIP3 H299766 4.306 10.461 8.095 -0.9745 -1.6157 -2.8556 12753TIP3 OH299767 2.705 5.310 2.336 0.1166 -0.5469 -0.4489 12753TIP3 H199768 2.789 5.332 2.295 1.4149 -2.6838 0.8371 12753TIP3 H299769 2.719 5.330 2.429 -1.0261 -0.3982 -0.2998 12754TIP3 OH299770 9.959 10.948 1.772 0.2594 1.0531 -0.7934 12754TIP3 H199771 9.919 10.942 1.685 0.9748 1.7122 -1.1821 12754TIP3 H299772 10.053 10.940 1.756 0.3527 0.2789 0.0272 12755TIP3 OH299773 6.968 6.922 1.542 -0.4218 -0.2440 0.2672 12755TIP3 H199774 7.014 6.988 1.593 0.9001 0.5748 -1.8782 12755TIP3 H299775 6.892 6.968 1.505 -1.3742 -0.8319 1.4311 12756TIP3 OH299776 4.033 1.231 10.630 -0.2404 -0.8717 0.3889 12756TIP3 H199777 4.001 1.278 10.708 0.3470 -2.4648 1.6481 12756TIP3 H299778 4.119 1.269 10.613 0.0418 -1.1646 1.1221 12757TIP3 OH299779 3.945 0.062 10.731 0.3560 -0.1490 0.5786 12757TIP3 H199780 3.852 0.081 10.739 0.1325 -1.4126 1.2538 12757TIP3 H299781 3.974 0.113 10.655 -0.4273 1.8457 1.5413 12758TIP3 OH299782 6.677 4.454 10.534 -0.5656 -0.1676 0.1212 12758TIP3 H199783 6.688 4.473 10.627 -1.0903 -0.4404 0.2415 12758TIP3 H299784 6.751 4.396 10.512 -0.1513 0.3059 0.2391 12759TIP3 OH299785 5.027 1.528 1.776 -0.4180 0.1153 -0.5007 12759TIP3 H199786 4.935 1.517 1.799 -0.5019 -0.3527 -1.0456 12759TIP3 H299787 5.049 1.451 1.724 0.0866 0.5664 -0.9764 12760TIP3 OH299788 10.773 5.607 3.456 -0.0866 -0.6048 0.4878 12760TIP3 H199789 10.727 5.691 3.455 1.4033 0.2495 0.5016 12760TIP3 H299790 10.760 5.572 3.368 -0.8524 -0.4394 0.5278 12761TIP3 OH299791 10.754 1.888 8.508 0.0261 0.3718 0.4073 12761TIP3 H199792 10.663 1.868 8.490 -0.0473 -0.8630 1.9097 12761TIP3 H299793 10.797 1.803 8.515 1.1320 0.9128 0.4653 12762TIP3 OH299794 4.995 6.599 2.129 -0.0123 -0.0027 0.3276 12762TIP3 H199795 4.953 6.680 2.100 0.3581 -0.1748 -0.7102 12762TIP3 H299796 4.971 6.534 2.063 0.1110 -0.6261 0.8814 12763TIP3 OH299797 12.128 7.091 1.696 0.0261 0.4503 0.8291 12763TIP3 H199798 12.059 7.157 1.688 1.4467 1.9177 0.0268 12763TIP3 H299799 12.081 7.008 1.703 -1.8137 1.3248 -0.3400 12764TIP3 OH299800 2.087 6.976 10.588 0.0988 0.4930 -0.5019 12764TIP3 H199801 2.122 6.893 10.621 -0.1185 0.6787 0.2089 12764TIP3 H299802 2.038 6.951 10.509 -2.3678 -0.5003 1.2229 12765TIP3 OH299803 1.542 11.089 8.953 0.4792 -0.4762 0.2766 12765TIP3 H199804 1.595 11.137 9.017 -0.8710 1.8445 -0.2332 12765TIP3 H299805 1.597 11.085 8.875 0.5268 0.5376 0.2411 12766TIP3 OH299806 11.613 9.094 9.964 0.2734 -0.1329 0.8658 12766TIP3 H199807 11.625 9.045 9.882 2.5043 1.1245 0.3564 12766TIP3 H299808 11.642 9.035 10.032 -1.8262 -1.2818 0.8538 12767TIP3 OH299809 6.026 10.378 0.141 -0.1792 0.3919 -0.4519 12767TIP3 H199810 6.010 10.461 0.186 -1.0975 0.0051 -0.0428 12767TIP3 H299811 6.103 10.342 0.185 -1.2694 -0.1548 1.1217 12768TIP3 OH299812 8.040 10.921 9.125 0.1807 -0.0010 -0.4481 12768TIP3 H199813 8.015 10.881 9.042 1.0108 0.5513 -0.9801 12768TIP3 H299814 8.083 11.003 9.100 0.0510 0.3856 0.5500 12769TIP3 OH299815 9.179 9.215 7.835 0.0006 -0.1771 0.0781 12769TIP3 H199816 9.168 9.309 7.820 -0.4579 -0.0940 0.8669 12769TIP3 H299817 9.274 9.201 7.832 0.0304 0.1402 -0.9658 12770TIP3 OH299818 5.000 8.378 2.796 0.0936 -0.6685 0.1895 12770TIP3 H199819 4.911 8.412 2.782 0.1658 0.0505 1.3130 12770TIP3 H299820 5.054 8.457 2.806 1.1078 -1.0655 -1.7045 12771TIP3 OH299821 1.471 5.602 9.075 -0.5208 -0.3693 -0.2201 12771TIP3 H199822 1.498 5.561 8.993 0.3257 -2.2885 0.9469 12771TIP3 H299823 1.428 5.532 9.124 -2.0114 1.0261 0.5630 12772TIP3 OH299824 1.559 7.320 10.662 0.0834 0.2128 -0.5062 12772TIP3 H199825 1.570 7.412 10.638 -2.6944 1.4733 2.3470 12772TIP3 H299826 1.482 7.292 10.613 0.5263 -0.4166 -0.8554 12773TIP3 OH299827 6.228 2.847 1.033 0.2638 -0.4973 -0.0659 12773TIP3 H199828 6.274 2.854 1.116 -0.4732 0.9420 0.2487 12773TIP3 H299829 6.296 2.861 0.967 0.4135 1.0026 0.3728 12774TIP3 OH299830 11.208 1.259 11.003 0.1420 0.3239 0.1290 12774TIP3 H199831 11.296 1.233 11.030 1.1928 1.1645 -2.2415 12774TIP3 H299832 11.222 1.339 10.952 -2.1099 0.9561 0.4242 12775TIP3 OH299833 0.794 6.548 1.874 -0.5043 0.2725 -0.0551 12775TIP3 H199834 0.762 6.458 1.886 1.3345 -0.3611 0.4450 12775TIP3 H299835 0.738 6.584 1.805 -0.8756 -1.4602 -0.7194 12776TIP3 OH299836 6.519 3.979 0.647 0.5145 -0.2811 -0.2047 12776TIP3 H199837 6.564 4.059 0.619 2.5511 -1.2197 0.2453 12776TIP3 H299838 6.584 3.910 0.638 -0.6441 -1.6059 1.0860 12777TIP3 OH299839 6.995 12.032 7.597 -0.1733 0.2146 0.0847 12777TIP3 H199840 6.986 12.040 7.502 -0.1210 -1.4335 -0.0807 12777TIP3 H299841 7.050 12.106 7.622 -2.1218 2.0736 -0.8255 12778TIP3 OH299842 6.782 4.812 9.741 -0.0935 0.0208 0.3519 12778TIP3 H199843 6.747 4.839 9.656 -1.2979 0.2172 0.8907 12778TIP3 H299844 6.741 4.872 9.803 1.9975 0.9117 0.9263 12779TIP3 OH299845 4.779 4.089 1.034 0.0150 -0.2453 0.1098 12779TIP3 H199846 4.813 4.086 1.124 1.2712 -0.9636 -0.3691 12779TIP3 H299847 4.855 4.071 0.979 -0.9390 -0.8489 -1.0564 12780TIP3 OH299848 8.083 5.427 0.925 0.1003 -0.5564 0.5422 12780TIP3 H199849 8.083 5.369 1.001 0.1864 0.9135 1.7103 12780TIP3 H299850 8.163 5.478 0.934 -0.2085 0.0861 -0.2000 12781TIP3 OH299851 1.836 11.784 10.438 -0.7017 -0.5309 -0.8800 12781TIP3 H199852 1.855 11.868 10.479 -1.9748 0.8681 -2.9592 12781TIP3 H299853 1.741 11.782 10.431 -0.6186 -1.5169 -2.0737 12782TIP3 OH299854 0.847 9.532 1.631 -0.0678 -0.1406 -0.2747 12782TIP3 H199855 0.874 9.465 1.569 0.9388 0.5704 -0.6280 12782TIP3 H299856 0.831 9.610 1.577 0.5414 0.4097 0.3221 12783TIP3 OH299857 10.621 10.295 1.305 -0.5408 -0.3712 0.2815 12783TIP3 H199858 10.649 10.373 1.257 -1.6934 0.3144 0.6997 12783TIP3 H299859 10.564 10.248 1.244 0.0824 -0.8765 0.0613 12784TIP3 OH299860 3.433 4.956 3.768 0.7624 -0.4172 0.3774 12784TIP3 H199861 3.408 4.872 3.807 1.0128 0.0157 1.5126 12784TIP3 H299862 3.357 4.981 3.715 1.4226 -2.2618 -1.5770 12785TIP3 OH299863 5.566 3.093 0.170 -0.1600 0.9259 -0.5359 12785TIP3 H199864 5.520 3.175 0.185 1.6150 1.8455 0.2363 12785TIP3 H299865 5.635 3.092 0.237 -0.4088 -1.4202 -0.2353 12786TIP3 OH299866 7.057 9.598 8.192 0.2685 -0.2798 -0.0029 12786TIP3 H199867 7.024 9.652 8.120 2.1045 2.5973 1.1918 12786TIP3 H299868 6.979 9.577 8.243 -0.4542 1.6809 -0.2403 12787TIP3 OH299869 5.442 0.192 8.610 -0.1034 -0.1211 -0.2920 12787TIP3 H199870 5.535 0.195 8.586 0.0207 0.4083 0.2274 12787TIP3 H299871 5.411 0.282 8.597 0.1545 0.3867 2.1595 12788TIP3 OH299872 4.352 5.397 5.462 0.4896 -0.4019 -0.3933 12788TIP3 H199873 4.440 5.432 5.456 0.7372 -1.1320 -1.3872 12788TIP3 H299874 4.307 5.453 5.524 2.2593 -1.3318 1.8524 12789TIP3 OH299875 2.421 12.056 8.850 0.0008 -0.7484 0.5915 12789TIP3 H199876 2.468 12.113 8.789 -1.2967 -0.0654 0.1761 12789TIP3 H299877 2.373 12.116 8.907 -1.7398 -1.3774 -0.1293 12790TIP3 OH299878 8.966 1.099 3.511 -0.2762 -0.1075 -0.2789 12790TIP3 H199879 8.894 1.080 3.572 0.8345 0.9601 1.4534 12790TIP3 H299880 9.039 1.125 3.567 1.6055 -1.4294 -1.9447 12791TIP3 OH299881 1.264 5.068 2.903 -0.1352 -0.3744 -0.6591 12791TIP3 H199882 1.350 5.094 2.869 -0.4951 -1.4544 -2.5428 12791TIP3 H299883 1.274 4.976 2.927 0.3947 0.5628 3.4224 12792TIP3 OH299884 4.620 12.151 2.716 0.2010 0.2771 -0.3481 12792TIP3 H199885 4.598 12.060 2.693 -0.4133 0.5418 -0.8157 12792TIP3 H299886 4.692 12.142 2.779 -1.7037 -0.6512 1.8673 12793TIP3 OH299887 3.527 0.176 8.027 0.3484 1.0459 -0.3362 12793TIP3 H199888 3.568 0.197 7.943 -1.4648 3.5196 -0.7182 12793TIP3 H299889 3.561 0.242 8.087 3.4804 -2.0476 1.7061 12794TIP3 OH299890 5.429 11.101 9.490 -0.1317 0.5639 -0.0311 12794TIP3 H199891 5.432 11.062 9.403 2.6745 0.7355 -0.0903 12794TIP3 H299892 5.414 11.027 9.549 -0.8117 0.2789 -0.5450 12795TIP3 OH299893 3.014 8.959 7.908 -0.3201 -0.3811 0.4268 12795TIP3 H199894 3.019 9.011 7.988 0.0288 -2.0101 1.5193 12795TIP3 H299895 3.034 9.020 7.837 1.0555 0.7356 1.7252 12796TIP3 OH299896 0.794 0.083 9.005 0.5629 -0.0367 -0.1180 12796TIP3 H199897 0.872 0.028 9.009 0.7004 0.1277 -0.5306 12796TIP3 H299898 0.827 0.172 9.006 0.3101 0.0632 1.2774 12797TIP3 OH299899 5.342 6.615 1.468 0.1956 0.1137 -0.1811 12797TIP3 H199900 5.403 6.638 1.398 0.6976 0.4828 0.3729 12797TIP3 H299901 5.306 6.530 1.441 -1.0181 1.0747 -1.8111 12798TIP3 OH299902 5.408 11.547 8.353 0.2754 0.7921 0.0377 12798TIP3 H199903 5.428 11.454 8.349 0.8489 0.9416 -2.2635 12798TIP3 H299904 5.313 11.552 8.350 0.2713 0.2803 -0.9466 12799TIP3 OH299905 3.194 2.237 9.188 -0.0301 -0.4198 0.0133 12799TIP3 H199906 3.241 2.202 9.112 4.5263 1.0941 1.7896 12799TIP3 H299907 3.174 2.160 9.242 2.7200 -1.1011 0.2286 12800TIP3 OH299908 1.216 9.690 1.573 0.0634 -0.2106 -0.0841 12800TIP3 H199909 1.157 9.762 1.595 -0.5547 -0.5461 -0.6081 12800TIP3 H299910 1.185 9.658 1.488 -1.9291 -3.3126 1.5944 12801TIP3 OH299911 1.924 1.203 0.467 0.9447 0.1280 -0.1760 12801TIP3 H199912 1.973 1.129 0.432 0.7252 0.0323 -0.2826 12801TIP3 H299913 1.877 1.168 0.543 -0.2170 -0.1863 -1.0041 12802TIP3 OH299914 10.336 1.995 2.951 -0.1670 -0.8627 -0.3171 12802TIP3 H199915 10.301 2.075 2.990 -1.2108 -1.1012 -0.7364 12802TIP3 H299916 10.428 1.994 2.976 -0.6970 -0.8025 1.8272 12803TIP3 OH299917 1.040 10.425 1.872 0.0812 -0.3187 0.1372 12803TIP3 H199918 1.109 10.426 1.939 0.1729 3.3196 0.2165 12803TIP3 H299919 1.088 10.438 1.790 -0.3521 1.3584 0.1055 12804TIP3 OH299920 2.606 8.841 9.410 -0.0248 -0.2440 0.2757 12804TIP3 H199921 2.517 8.858 9.379 0.7174 0.3437 -1.6869 12804TIP3 H299922 2.610 8.746 9.422 -0.8761 -0.2815 0.3561 12805TIP3 OH299923 4.720 2.939 2.635 0.3062 0.4029 -0.3263 12805TIP3 H199924 4.674 2.860 2.666 1.0635 -0.3660 -1.1284 12805TIP3 H299925 4.666 2.970 2.562 1.2153 -0.7146 -1.5128 12806TIP3 OH299926 2.368 0.838 7.770 -0.3841 -0.2035 -0.3321 12806TIP3 H199927 2.370 0.743 7.759 -0.5381 -0.4602 1.5591 12806TIP3 H299928 2.448 0.869 7.729 0.2782 -1.2927 0.1166 12807TIP3 OH299929 12.096 11.767 1.137 0.4570 0.2228 -0.0246 12807TIP3 H199930 12.096 11.708 1.212 -0.6887 -0.7964 -0.7930 12807TIP3 H299931 12.165 11.733 1.079 1.0045 0.7155 0.3261 12808TIP3 OH299932 3.191 7.912 7.611 0.3439 0.4600 -0.3936 12808TIP3 H199933 3.152 7.877 7.531 0.6048 -0.0197 -0.3140 12808TIP3 H299934 3.214 7.835 7.662 -3.6674 0.6188 2.0947 12809TIP3 OH299935 1.788 2.252 3.498 -0.5110 -0.3799 -0.5452 12809TIP3 H199936 1.871 2.298 3.497 0.3035 -1.7947 -0.6448 12809TIP3 H299937 1.728 2.311 3.544 0.9311 0.0237 0.9071 12810TIP3 OH299938 6.342 5.058 9.974 0.1132 0.0945 0.3731 12810TIP3 H199939 6.373 4.975 9.939 -1.9044 -0.3384 -0.5172 12810TIP3 H299940 6.422 5.108 9.991 1.3787 -2.0166 0.9879 12811TIP3 OH299941 3.125 2.853 9.768 0.1588 -0.5197 0.3472 12811TIP3 H199942 3.172 2.811 9.840 0.0448 0.6972 1.1713 12811TIP3 H299943 3.167 2.939 9.759 -0.3564 -0.3438 -0.5016 12812TIP3 OH299944 5.784 6.484 8.750 -0.1496 -0.2883 0.3311 12812TIP3 H199945 5.873 6.513 8.768 0.1983 -0.3579 -1.1300 12812TIP3 H299946 5.728 6.544 8.799 0.6631 0.7178 0.0540 12813TIP3 OH299947 7.859 0.350 10.185 -0.0782 -0.2967 -0.0835 12813TIP3 H199948 7.861 0.331 10.091 0.0229 0.3022 -0.2090 12813TIP3 H299949 7.867 0.265 10.227 -1.2904 -0.7068 -0.6206 12814TIP3 OH299950 3.340 2.660 8.451 0.3936 -0.0494 0.1268 12814TIP3 H199951 3.418 2.665 8.395 -0.0276 0.4487 -0.4335 12814TIP3 H299952 3.285 2.593 8.409 -0.1972 0.7643 -0.4208 12815TIP3 OH299953 4.638 5.080 1.723 -0.2186 0.2945 -0.0431 12815TIP3 H199954 4.618 4.987 1.738 -0.2412 0.4881 1.2848 12815TIP3 H299955 4.662 5.113 1.810 0.3034 1.4132 -0.5982 12816TIP3 OH299956 0.061 3.112 9.719 -0.1382 -0.1474 -0.4135 12816TIP3 H199957 12.141 3.136 9.690 -0.6360 -1.7904 -0.4059 12816TIP3 H299958 0.075 3.025 9.682 1.0949 -0.3219 0.3988 12817TIP3 OH299959 6.378 2.849 1.244 -0.0359 0.6966 0.0666 12817TIP3 H199960 6.386 2.936 1.283 3.3786 2.6089 -4.0627 12817TIP3 H299961 6.454 2.802 1.277 -1.7875 -0.9220 2.1581 12818TIP3 OH299962 0.286 3.198 10.598 0.1622 0.0845 0.3398 12818TIP3 H199963 0.317 3.109 10.618 2.4458 0.6081 -0.5165 12818TIP3 H299964 0.277 3.239 10.684 2.5916 0.0586 0.6719 12819TIP3 OH299965 7.628 4.607 8.106 -0.3457 0.2469 0.1833 12819TIP3 H199966 7.663 4.555 8.033 0.3276 0.3459 0.4255 12819TIP3 H299967 7.564 4.666 8.065 1.6721 1.9350 -0.7589 12820TIP3 OH299968 6.124 0.046 2.252 -0.4701 -0.0182 -0.0644 12820TIP3 H199969 6.109 0.076 2.342 0.6030 2.0822 -0.5129 12820TIP3 H299970 6.219 0.032 2.247 -0.5260 -0.1451 -0.8460 12821TIP3 OH299971 11.786 8.430 7.461 0.0003 1.0601 0.2249 12821TIP3 H199972 11.835 8.363 7.413 -0.8316 1.0027 -0.5803 12821TIP3 H299973 11.790 8.403 7.552 -0.5050 -0.2096 -0.1146 12822TIP3 OH299974 9.203 2.439 8.194 -0.1437 -0.5283 -0.0004 12822TIP3 H199975 9.206 2.486 8.111 -0.6812 -1.9519 -0.8714 12822TIP3 H299976 9.279 2.471 8.243 -1.1858 2.1408 0.0137 12823TIP3 OH299977 4.414 7.995 0.218 0.6256 0.1829 0.4833 12823TIP3 H199978 4.412 7.904 0.186 0.5961 0.7813 -1.3542 12823TIP3 H299979 4.500 8.004 0.259 1.0466 -0.4012 -0.2407 12824TIP3 OH299980 3.449 6.231 1.052 -0.0811 -0.3072 -0.2710 12824TIP3 H199981 3.398 6.176 0.993 -1.8187 1.0971 -0.1637 12824TIP3 H299982 3.388 6.255 1.121 0.9719 0.7876 0.3174 12825TIP3 OH299983 3.008 4.206 10.592 -0.2396 0.5331 0.1934 12825TIP3 H199984 2.986 4.293 10.625 0.1265 0.0432 1.7837 12825TIP3 H299985 3.089 4.219 10.543 0.9103 0.8047 2.0607 12826TIP3 OH299986 7.580 8.466 1.042 0.1002 -0.9463 -0.3755 12826TIP3 H199987 7.664 8.506 1.018 0.1257 -0.5183 0.3921 12826TIP3 H299988 7.589 8.374 1.017 0.4418 -0.7020 -1.1752 12827TIP3 OH299989 1.578 8.951 0.315 0.2578 0.2485 -0.2610 12827TIP3 H199990 1.554 9.009 0.388 0.2736 1.1840 -0.9874 12827TIP3 H299991 1.541 8.866 0.339 -1.8548 1.1046 -0.2796 12828TIP3 OH299992 10.433 6.054 7.781 0.1723 -0.2285 0.3643 12828TIP3 H199993 10.418 6.016 7.694 -0.1967 -0.1901 0.4094 12828TIP3 H299994 10.473 5.982 7.831 0.8822 -0.0867 0.0147 12829TIP3 OH299995 0.031 2.132 3.705 0.0071 -0.1523 0.0931 12829TIP3 H199996 0.117 2.128 3.665 0.1666 -0.5667 0.4656 12829TIP3 H299997 12.146 2.184 3.645 0.3250 -0.4920 -0.4886 12830TIP3 OH299998 2.084 0.772 2.654 0.1205 0.0538 0.6558 12830TIP3 H199999 2.069 0.866 2.643 0.7288 0.0794 -0.0649 12830TIP3 H2 0 2.070 0.735 2.567 0.6491 -0.4037 0.7565 12831TIP3 OH2 1 2.176 1.655 9.856 0.2885 -0.4439 -0.0306 12831TIP3 H1 2 2.136 1.579 9.814 -1.2042 0.0145 0.5097 12831TIP3 H2 3 2.193 1.716 9.785 -0.2323 -0.5399 -0.2399 12832TIP3 OH2 4 8.557 2.780 2.088 0.2600 -0.3475 0.0535 12832TIP3 H1 5 8.541 2.801 2.181 -2.0778 2.9536 -0.8969 12832TIP3 H2 6 8.591 2.861 2.051 -0.6325 -0.9988 -2.3303 12833TIP3 OH2 7 3.157 2.613 8.923 -0.0998 0.0114 0.1637 12833TIP3 H1 8 3.103 2.685 8.891 -0.0032 0.1209 0.2480 12833TIP3 H2 9 3.111 2.581 9.001 -1.7548 -1.9438 -1.4825 12834TIP3 OH2 10 8.984 2.797 10.348 0.2287 -0.3396 -0.3624 12834TIP3 H1 11 8.893 2.827 10.345 -0.2051 -1.5096 0.3215 12834TIP3 H2 12 8.983 2.725 10.411 1.9535 0.6633 0.8807 12835TIP3 OH2 13 11.656 4.292 9.023 0.0527 0.2714 -0.1109 12835TIP3 H1 14 11.660 4.206 9.064 -0.3311 0.7205 0.8988 12835TIP3 H2 15 11.613 4.348 9.088 -2.2575 0.6216 -1.7803 12836TIP3 OH2 16 8.674 10.420 3.415 0.1300 -0.2729 0.6040 12836TIP3 H1 17 8.633 10.334 3.403 0.0916 -1.2144 5.5854 12836TIP3 H2 18 8.604 10.483 3.397 -0.2459 -1.2442 -1.7056 12837TIP3 OH2 19 11.967 5.969 9.984 -0.1159 0.1577 0.1237 12837TIP3 H1 20 11.996 5.909 10.053 0.2436 0.3595 0.1520 12837TIP3 H2 21 12.007 6.053 10.008 -1.4073 0.6533 0.6270 12838TIP3 OH2 22 2.756 1.567 7.998 -0.2675 0.2875 -0.0027 12838TIP3 H1 23 2.684 1.626 7.975 -1.2399 -1.0851 -0.6110 12838TIP3 H2 24 2.733 1.483 7.958 1.5994 -0.2494 -0.0754 12839TIP3 OH2 25 6.188 8.061 8.006 0.4113 0.3909 -0.2464 12839TIP3 H1 26 6.282 8.044 8.004 0.6727 1.7036 0.2677 12839TIP3 H2 27 6.162 8.042 8.096 0.2561 0.3819 -0.2924 12840TIP3 OH2 28 9.743 9.391 0.387 0.1171 -0.2080 0.1225 12840TIP3 H1 29 9.766 9.428 0.302 1.5638 0.1588 0.6449 12840TIP3 H2 30 9.745 9.296 0.373 0.4370 -0.1539 -0.2409 12841TIP3 OH2 31 4.642 11.665 9.490 0.0523 -0.1149 -0.5780 12841TIP3 H1 32 4.577 11.624 9.433 -1.6319 1.7355 -0.0890 12841TIP3 H2 33 4.706 11.703 9.430 0.7835 -1.9953 -1.0662 12842TIP3 OH2 34 3.915 6.666 3.228 0.2366 -0.6512 -0.4669 12842TIP3 H1 35 3.922 6.684 3.134 0.4450 1.5276 -0.0989 12842TIP3 H2 36 3.986 6.604 3.245 1.4188 0.3474 -1.4689 12843TIP3 OH2 37 4.160 5.546 10.286 -0.0231 0.2397 0.2618 12843TIP3 H1 38 4.120 5.503 10.210 2.2595 -0.2864 -0.7218 12843TIP3 H2 39 4.156 5.639 10.265 -0.0926 0.1483 -0.1495 12844TIP3 OH2 40 3.923 5.894 9.826 -0.0923 -0.0946 -0.2154 12844TIP3 H1 41 3.951 5.802 9.820 -1.0579 -0.6197 2.2361 12844TIP3 H2 42 4.004 5.944 9.817 0.8617 -1.3178 1.1249 12845TIP3 OH2 43 11.610 4.044 1.171 0.1095 -0.1908 0.6115 12845TIP3 H1 44 11.641 4.134 1.183 1.0080 -0.5523 1.0733 12845TIP3 H2 45 11.689 3.991 1.175 -0.2785 -0.9087 -0.7774 12846TIP3 OH2 46 3.106 1.978 0.889 0.1964 0.3375 0.0425 12846TIP3 H1 47 3.062 2.014 0.811 1.9255 2.9342 0.1400 12846TIP3 H2 48 3.105 2.051 0.952 3.4622 0.1503 0.4782 12847TIP3 OH2 49 11.514 1.854 10.225 -0.2281 0.2639 -0.3096 12847TIP3 H1 50 11.449 1.876 10.159 0.6441 -0.4047 -1.4291 12847TIP3 H2 51 11.485 1.899 10.304 -2.2319 -0.2913 -0.6779 12848TIP3 OH2 52 3.400 4.285 3.040 0.1441 0.0481 0.1048 12848TIP3 H1 53 3.435 4.354 3.097 -1.2851 0.5658 0.4003 12848TIP3 H2 54 3.470 4.268 2.977 1.2509 0.4138 1.1872 12849TIP3 OH2 55 2.851 4.383 8.167 -0.2800 -0.0009 0.3331 12849TIP3 H1 56 2.756 4.376 8.154 0.0340 -1.5114 -1.7085 12849TIP3 H2 57 2.877 4.458 8.114 0.1099 -2.0662 -2.6287 12850TIP3 OH2 58 10.849 4.140 8.470 0.5974 -0.3281 0.7992 12850TIP3 H1 59 10.872 4.097 8.389 -0.9040 1.2906 -0.5779 12850TIP3 H2 60 10.908 4.215 8.476 -0.5636 0.6722 0.1375 12851TIP3 OH2 61 8.193 10.902 1.077 -0.2933 0.3870 -0.0623 12851TIP3 H1 62 8.225 10.812 1.083 -1.2723 0.0082 -0.2558 12851TIP3 H2 63 8.257 10.954 1.125 -0.2564 -0.5596 0.9628 12852TIP3 OH2 64 9.349 4.780 0.380 -0.2987 0.2676 -0.1557 12852TIP3 H1 65 9.437 4.772 0.343 -1.0666 -1.5769 -1.7487 12852TIP3 H2 66 9.340 4.874 0.399 1.8603 0.5565 -0.2429 12853TIP3 OH2 67 11.357 9.735 10.018 0.9591 0.2448 0.4115 12853TIP3 H1 68 11.385 9.823 9.995 -1.4681 1.0302 0.2451 12853TIP3 H2 69 11.304 9.746 10.097 -0.6521 -0.8212 -0.4640 12854TIP3 OH2 70 0.871 9.692 8.102 0.3805 -0.2194 0.6006 12854TIP3 H1 71 0.881 9.777 8.146 1.6625 0.4124 -0.8376 12854TIP3 H2 72 0.946 9.686 8.043 0.3152 -2.3700 0.6484 12855TIP3 OH2 73 11.173 5.036 9.128 -0.0985 -0.6000 0.6176 12855TIP3 H1 74 11.183 5.056 9.035 1.2102 1.0936 1.0659 12855TIP3 H2 75 11.078 5.031 9.141 -0.4441 1.9605 -0.3205 12856TIP3 OH2 76 4.049 2.102 8.557 0.2593 -0.0894 0.2360 12856TIP3 H1 77 4.031 2.041 8.628 -1.1435 1.0350 0.9143 12856TIP3 H2 78 4.080 2.181 8.601 -2.1770 1.1938 -0.1841 12857TIP3 OH2 79 7.114 10.613 7.774 0.2705 -0.3042 1.1804 12857TIP3 H1 80 7.092 10.658 7.693 0.2411 -0.7063 0.9621 12857TIP3 H2 81 7.209 10.598 7.768 0.2168 -0.6199 1.0687 12858TIP3 OH2 82 4.214 8.252 10.150 0.0694 0.1073 0.0307 12858TIP3 H1 83 4.211 8.239 10.055 1.7635 -1.5945 0.1551 12858TIP3 H2 84 4.307 8.257 10.171 -0.2528 -0.1650 1.6790 12859TIP3 OH2 85 5.465 9.058 1.349 0.2893 -0.5647 -0.3480 12859TIP3 H1 86 5.490 9.140 1.307 -1.8846 1.1856 1.4867 12859TIP3 H2 87 5.526 9.049 1.423 0.0202 -0.0995 -0.0587 12860TIP3 OH2 88 8.198 2.624 1.861 0.2956 -0.1706 0.6024 12860TIP3 H1 89 8.157 2.664 1.784 -1.1361 0.2108 1.5259 12860TIP3 H2 90 8.291 2.641 1.849 -0.1118 2.2494 0.2321 12861TIP3 OH2 91 1.444 1.606 9.625 -0.4605 -0.1503 0.2709 12861TIP3 H1 92 1.444 1.696 9.658 -1.2076 -0.7889 2.1539 12861TIP3 H2 93 1.351 1.586 9.611 -0.2142 -0.0971 -1.8575 12862TIP3 OH2 94 0.231 9.793 1.459 -0.1865 -0.8935 -0.0892 12862TIP3 H1 95 0.212 9.873 1.410 -0.3536 -1.1649 -0.4678 12862TIP3 H2 96 0.221 9.819 1.551 0.1733 -0.3759 -0.1915 12863TIP3 OH2 97 2.875 9.196 1.586 0.0976 0.3699 0.2744 12863TIP3 H1 98 2.914 9.136 1.649 0.7393 0.2689 -0.2058 12863TIP3 H2 99 2.905 9.283 1.614 2.4311 0.1569 -1.2411 12864TIP3 OH2 100 6.211 3.543 1.899 0.0833 -1.0839 0.4698 12864TIP3 H1 101 6.300 3.577 1.888 -0.4802 0.4466 0.4467 12864TIP3 H2 102 6.192 3.554 1.993 -0.0500 -1.5135 0.4981 12865TIP3 OH2 103 4.471 6.204 9.471 -0.1236 -0.2598 0.1199 12865TIP3 H1 104 4.391 6.216 9.523 -0.0155 -0.4761 0.3381 12865TIP3 H2 105 4.473 6.110 9.451 0.4789 -0.3993 0.7783 12866TIP3 OH2 106 9.529 7.866 3.317 0.0853 0.4069 0.1560 12866TIP3 H1 107 9.578 7.947 3.302 1.6811 -0.7262 -1.2189 12866TIP3 H2 108 9.450 7.893 3.363 0.4909 2.7528 -0.4079 12867TIP3 OH2 109 12.088 1.569 10.049 -1.0260 0.2352 0.0917 12867TIP3 H1 110 12.150 1.512 10.002 -0.1634 1.6698 -0.5764 12867TIP3 H2 111 12.085 1.649 9.997 -1.3104 1.2595 1.6323 12868TIP3 OH2 112 10.853 3.491 8.705 0.3736 0.2664 -0.1335 12868TIP3 H1 113 10.862 3.400 8.677 1.4207 0.2560 0.1965 12868TIP3 H2 114 10.842 3.540 8.624 0.0089 -0.1253 -0.3264 12869TIP3 OH2 115 6.946 9.119 1.937 0.3074 0.5038 0.3322 12869TIP3 H1 116 6.932 9.033 1.897 0.2487 0.0434 1.3153 12869TIP3 H2 117 7.026 9.108 1.988 -1.9745 -0.3900 4.1221 12870TIP3 OH2 118 7.938 11.388 0.245 0.2089 0.5280 -0.2613 12870TIP3 H1 119 7.919 11.379 0.152 -2.6798 0.2069 0.2637 12870TIP3 H2 120 7.929 11.482 0.262 1.7601 0.7385 -0.4416 12871TIP3 OH2 121 0.707 9.388 0.097 0.2912 0.2716 -0.0736 12871TIP3 H1 122 0.732 9.463 0.152 0.4354 -0.0659 0.3309 12871TIP3 H2 123 0.636 9.346 0.145 -0.4181 0.6761 -0.7571 12872TIP3 OH2 124 8.202 2.507 2.320 0.1367 -0.7635 -0.2012 12872TIP3 H1 125 8.166 2.426 2.283 -0.6720 -0.7650 0.5438 12872TIP3 H2 126 8.272 2.478 2.378 -0.4967 -0.9889 0.4716 12873TIP3 OH2 127 10.437 2.833 9.037 0.1579 0.2556 -0.5516 12873TIP3 H1 128 10.409 2.751 9.076 1.1437 1.0160 1.9183 12873TIP3 H2 129 10.357 2.886 9.033 -0.1713 -0.2449 -0.6260 12874TIP3 OH2 130 3.627 8.219 9.425 0.6427 -0.5063 0.1423 12874TIP3 H1 131 3.697 8.262 9.475 -0.4308 0.3166 0.9749 12874TIP3 H2 132 3.555 8.209 9.488 0.1120 -1.6428 -0.6078 12875TIP3 OH2 133 9.195 4.875 9.993 0.3946 -0.4710 -0.1377 12875TIP3 H1 134 9.251 4.949 9.968 -0.5839 0.5129 0.5098 12875TIP3 H2 135 9.106 4.905 9.974 -0.2537 -0.4423 2.5178 12876TIP3 OH2 136 10.303 2.328 10.276 -0.2693 -0.0070 -0.5837 12876TIP3 H1 137 10.238 2.369 10.333 0.7544 -0.7967 1.2266 12876TIP3 H2 138 10.330 2.398 10.216 -1.3155 0.8692 -0.0651 12877TIP3 OH2 139 1.612 7.651 3.128 -0.4389 0.3139 -0.1012 12877TIP3 H1 140 1.670 7.708 3.179 0.2881 -0.4544 -0.0359 12877TIP3 H2 141 1.544 7.625 3.190 -0.7827 1.1068 -0.1342 12878TIP3 OH2 142 3.812 9.647 3.623 -0.0218 -0.1566 0.2489 12878TIP3 H1 143 3.735 9.646 3.565 0.5985 -0.8099 -0.5818 12878TIP3 H2 144 3.861 9.569 3.599 1.0071 0.3550 0.6460 12879TIP3 OH2 145 7.433 2.149 9.406 0.6530 -0.4032 0.0190 12879TIP3 H1 146 7.407 2.075 9.351 1.0167 -0.1492 -0.5000 12879TIP3 H2 147 7.521 2.125 9.438 0.6778 -0.2941 0.0322 12880TIP3 OH2 148 3.020 7.742 10.123 -0.7744 0.4716 -0.1220 12880TIP3 H1 149 2.978 7.712 10.204 0.7384 0.9077 0.8670 12880TIP3 H2 150 3.050 7.662 10.081 0.6757 0.3724 1.0450 12881TIP3 OH2 151 3.217 10.953 10.750 -0.0396 0.3327 0.5640 12881TIP3 H1 152 3.248 10.960 10.840 -1.6867 1.4868 1.1054 12881TIP3 H2 153 3.127 10.921 10.758 0.5859 -1.9852 -0.8512 12882TIP3 OH2 154 10.937 3.291 9.243 0.2277 -0.1322 1.2669 12882TIP3 H1 155 10.969 3.346 9.171 3.5552 -2.9551 0.3449 12882TIP3 H2 156 10.979 3.326 9.321 -0.5515 0.7449 1.3135 12883TIP3 OH2 157 7.137 1.649 1.558 -0.5758 0.5031 -0.4086 12883TIP3 H1 158 7.125 1.605 1.642 -0.3200 0.0154 -0.6254 12883TIP3 H2 159 7.121 1.742 1.577 1.5839 0.7248 0.6644 12884TIP3 OH2 160 11.620 0.340 0.530 -0.0144 -0.1470 -0.3020 12884TIP3 H1 161 11.673 0.269 0.566 2.4030 1.9522 0.5710 12884TIP3 H2 162 11.656 0.356 0.443 -1.3504 -0.7181 -0.9985 12885TIP3 OH2 163 11.762 1.645 10.083 -0.0639 -0.0309 0.0977 12885TIP3 H1 164 11.824 1.715 10.100 -0.1480 -0.1688 1.0343 12885TIP3 H2 165 11.697 1.653 10.153 -2.1737 1.2700 -1.8836 12886TIP3 OH2 166 3.399 7.066 2.844 0.5175 0.3092 0.0479 12886TIP3 H1 167 3.335 6.997 2.857 1.4645 -0.5033 0.5301 12886TIP3 H2 168 3.386 7.094 2.753 1.1718 -1.6174 -0.6840 12887TIP3 OH2 169 6.156 11.178 8.931 0.0727 0.4573 -0.1122 12887TIP3 H1 170 6.136 11.258 8.882 1.5229 0.5223 -0.6443 12887TIP3 H2 171 6.123 11.195 9.019 -1.1190 0.9790 -0.6301 12888TIP3 OH2 172 0.050 7.585 10.802 0.1034 -0.2701 -0.2687 12888TIP3 H1 173 12.124 7.600 10.816 0.2194 -0.8412 1.2134 12888TIP3 H2 174 0.093 7.635 10.871 0.8825 -0.5075 -0.5677 12889TIP3 OH2 175 8.097 4.128 10.080 -0.5621 0.6622 -0.0975 12889TIP3 H1 176 8.056 4.043 10.095 0.5177 0.2598 0.6801 12889TIP3 H2 177 8.061 4.158 9.996 -1.1273 -0.4493 -0.2664 12890TIP3 OH2 178 7.054 1.689 8.733 0.0599 -0.7200 0.4483 12890TIP3 H1 179 6.963 1.710 8.715 0.4303 0.2916 -0.3621 12890TIP3 H2 180 7.050 1.622 8.801 -1.2751 -0.4644 0.6565 12891TIP3 OH2 181 2.950 11.449 7.310 -0.0358 0.3010 0.5703 12891TIP3 H1 182 2.878 11.418 7.256 -0.2082 1.7619 -0.0967 12891TIP3 H2 183 3.026 11.448 7.251 0.2612 -0.1830 0.9528 12892TIP3 OH2 184 7.304 5.786 7.144 -0.4964 0.7333 0.0597 12892TIP3 H1 185 7.243 5.858 7.128 0.1186 1.0635 -0.8667 12892TIP3 H2 186 7.248 5.713 7.171 -1.0723 1.7139 1.6705 12893TIP3 OH2 187 2.542 9.728 7.194 -0.2069 0.4188 0.2121 12893TIP3 H1 188 2.554 9.802 7.253 -0.0400 1.8194 -1.5077 12893TIP3 H2 189 2.617 9.731 7.134 0.2023 -1.6026 0.5402 12894TIP3 OH2 190 4.446 1.940 8.921 0.6409 0.1499 -0.2504 12894TIP3 H1 191 4.377 1.934 8.855 -2.2008 1.3279 2.3220 12894TIP3 H2 192 4.403 1.912 9.002 2.9155 1.8999 1.7129 12895TIP3 OH2 193 7.495 1.974 9.729 0.1844 -0.4793 0.3215 12895TIP3 H1 194 7.412 1.960 9.683 0.0758 -0.8383 0.6181 12895TIP3 H2 195 7.547 2.029 9.671 -0.3693 -0.0270 0.2539 12896TIP3 OH2 196 1.624 3.990 9.062 -0.3612 -0.2461 0.3826 12896TIP3 H1 197 1.706 3.944 9.041 -0.1818 -0.9655 2.4140 12896TIP3 H2 198 1.639 4.080 9.035 1.0357 -0.4177 0.5300 12897TIP3 OH2 199 0.455 0.672 8.933 0.5102 0.5900 0.3537 12897TIP3 H1 200 0.549 0.661 8.917 0.1201 0.2640 -1.9911 12897TIP3 H2 201 0.449 0.753 8.984 2.0651 0.5760 0.6037 12898TIP3 OH2 202 2.213 1.062 10.087 0.4055 -0.2155 0.0351 12898TIP3 H1 203 2.287 1.059 10.027 1.1915 1.3055 0.8577 12898TIP3 H2 204 2.143 1.102 10.035 0.2519 -1.2902 -0.6219 12899TIP3 OH2 205 9.546 7.126 9.572 0.5736 0.0260 0.2423 12899TIP3 H1 206 9.583 7.148 9.487 1.7420 0.4237 0.8193 12899TIP3 H2 207 9.505 7.207 9.602 -0.1554 -0.2162 -0.0946 12900TIP3 OH2 208 12.164 3.675 10.633 -0.2335 0.1689 0.4620 12900TIP3 H1 209 0.016 3.679 10.726 1.8082 0.2895 0.0487 12900TIP3 H2 210 12.111 3.595 10.624 -0.7163 0.3214 1.7508 12901TIP3 OH2 211 8.284 8.148 8.918 -0.1277 -0.3432 -0.1744 12901TIP3 H1 212 8.254 8.199 8.992 -2.2188 1.2933 -2.0199 12901TIP3 H2 213 8.304 8.062 8.955 -0.8144 0.4719 2.2910 12902TIP3 OH2 214 9.526 8.222 10.471 -0.0901 -0.1709 -0.4048 12902TIP3 H1 215 9.592 8.291 10.473 -0.1936 -0.0172 -1.5049 12902TIP3 H2 216 9.575 8.144 10.442 0.3574 -0.9871 2.2249 12903TIP3 OH2 217 3.855 8.122 0.541 0.3321 0.0437 -0.5519 12903TIP3 H1 218 3.941 8.140 0.578 -0.3487 1.8242 0.2512 12903TIP3 H2 219 3.807 8.080 0.613 0.8618 -2.0970 -1.3777 12904TIP3 OH2 220 4.228 3.140 8.323 -0.0968 0.0638 -0.7316 12904TIP3 H1 221 4.210 3.161 8.232 1.4286 -0.4282 -1.1813 12904TIP3 H2 222 4.323 3.148 8.331 -0.2983 1.2682 1.1274 12905TIP3 OH2 223 3.830 8.892 0.203 0.1560 -0.3091 -0.2805 12905TIP3 H1 224 3.751 8.859 0.244 0.1204 -0.8304 -0.7610 12905TIP3 H2 225 3.832 8.851 0.116 0.2600 0.7121 -0.7836 12906TIP3 OH2 226 8.014 2.981 0.590 0.1503 0.6529 -0.8203 12906TIP3 H1 227 8.040 2.899 0.631 -0.3217 -0.1723 -2.1032 12906TIP3 H2 228 8.042 2.972 0.499 -1.0118 1.3895 -1.2707 12907TIP3 OH2 229 8.864 9.073 2.656 0.8204 0.5525 0.0724 12907TIP3 H1 230 8.849 9.040 2.567 -2.2555 0.1582 0.6066 12907TIP3 H2 231 8.788 9.042 2.705 1.4070 2.4793 2.3559 12908TIP3 OH2 232 2.188 2.412 1.474 -0.2852 0.0956 0.3074 12908TIP3 H1 233 2.202 2.317 1.476 -1.2375 -0.0522 0.4174 12908TIP3 H2 234 2.223 2.443 1.558 -2.6850 -0.5841 1.6403 12909TIP3 OH2 235 9.922 1.346 0.558 0.1199 0.0558 -0.0461 12909TIP3 H1 236 10.010 1.357 0.594 0.3379 -0.1356 -0.5111 12909TIP3 H2 237 9.906 1.427 0.510 -0.2031 0.3453 0.5345 12910TIP3 OH2 238 11.346 6.996 7.464 0.2033 -0.2462 -0.4388 12910TIP3 H1 239 11.283 7.041 7.520 -0.1136 0.0968 -1.0582 12910TIP3 H2 240 11.424 6.985 7.519 -0.0345 0.2511 0.0031 12911TIP3 OH2 241 11.220 11.261 1.732 -0.1817 -0.4323 -0.6577 12911TIP3 H1 242 11.206 11.334 1.792 1.8524 -0.5770 0.0774 12911TIP3 H2 243 11.145 11.203 1.747 -1.1833 0.8898 -0.3694 12912TIP3 OH2 244 8.725 10.496 6.935 0.1088 0.1237 -0.1672 12912TIP3 H1 245 8.722 10.581 6.890 -0.6884 0.0174 -0.3280 12912TIP3 H2 246 8.789 10.509 7.005 -0.7379 1.1769 0.4409 12913TIP3 OH2 247 0.986 11.380 9.600 0.0424 1.0159 0.5409 12913TIP3 H1 248 1.052 11.437 9.640 0.6656 0.7732 -0.1179 12913TIP3 H2 249 0.908 11.434 9.595 0.4312 1.5892 0.5455 12914TIP3 OH2 250 5.991 7.028 1.387 -0.1458 0.4688 0.2931 12914TIP3 H1 251 6.011 6.975 1.464 1.9508 2.1407 0.9983 12914TIP3 H2 252 5.912 6.988 1.350 -0.6978 -0.9468 2.7686 12915TIP3 OH2 253 1.648 6.263 10.094 0.2134 0.1920 0.2922 12915TIP3 H1 254 1.616 6.188 10.045 -1.0135 -0.1747 1.5949 12915TIP3 H2 255 1.744 6.258 10.087 0.0981 -0.3489 -1.2597 12916TIP3 OH2 256 7.958 11.767 1.738 0.6729 -0.7013 -0.0872 12916TIP3 H1 257 7.970 11.675 1.760 1.0066 -0.9267 -1.1477 12916TIP3 H2 258 8.039 11.792 1.694 -0.6468 -0.8412 -2.7866 12917TIP3 OH2 259 0.044 8.650 10.261 0.7986 0.0401 0.2705 12917TIP3 H1 260 0.116 8.712 10.252 1.7600 -0.9867 0.6247 12917TIP3 H2 261 0.082 8.576 10.308 -1.1086 0.4878 2.7920 12918TIP3 OH2 262 5.677 0.889 4.002 0.0089 -0.3005 0.6237 12918TIP3 H1 263 5.591 0.878 3.962 0.5495 2.1155 -1.4639 12918TIP3 H2 264 5.664 0.955 4.069 0.5126 1.7781 -1.1956 12919TIP3 OH2 265 10.271 7.779 0.357 -0.3547 -0.1006 0.0122 12919TIP3 H1 266 10.350 7.763 0.305 0.3230 0.4352 0.8673 12919TIP3 H2 267 10.212 7.707 0.333 2.0592 -3.2911 2.7107 12920TIP3 OH2 268 0.515 10.948 2.040 0.1010 0.2805 0.3876 12920TIP3 H1 269 0.425 10.928 2.067 0.2416 0.6602 1.1540 12920TIP3 H2 270 0.522 10.911 1.952 -0.4430 -0.7837 0.7703 12921TIP3 OH2 271 5.096 10.921 3.626 -0.1797 0.8393 0.1178 12921TIP3 H1 272 5.177 10.874 3.608 -1.4245 -1.0234 -0.8394 12921TIP3 H2 273 5.089 10.985 3.555 0.5140 1.1478 0.3124 12922TIP3 OH2 274 9.052 5.300 3.163 0.1187 -0.4604 0.6320 12922TIP3 H1 275 8.969 5.348 3.151 0.2735 -0.6751 -1.8197 12922TIP3 H2 276 9.087 5.332 3.246 -1.3105 1.3422 0.5924 12923TIP3 OH2 277 3.566 3.746 9.429 0.0723 0.3028 -0.2090 12923TIP3 H1 278 3.471 3.745 9.422 -0.0135 2.2630 0.2339 12923TIP3 H2 279 3.595 3.803 9.357 1.0970 -1.8971 -1.6462 12924TIP3 OH2 280 3.301 7.807 10.188 0.5760 -0.1548 -0.3833 12924TIP3 H1 281 3.212 7.788 10.160 -0.9708 1.3209 3.0813 12924TIP3 H2 282 3.334 7.870 10.123 -1.5548 0.6663 -0.7291 12925TIP3 OH2 283 5.383 10.925 4.490 -0.3149 -0.3349 -0.0159 12925TIP3 H1 284 5.323 10.880 4.431 1.1088 0.2002 -1.9581 12925TIP3 H2 285 5.440 10.856 4.524 -1.3131 -0.6849 1.0114 12926TIP3 OH2 286 0.125 9.912 10.879 -0.5482 0.2678 -0.4164 12926TIP3 H1 287 0.176 9.839 10.844 -0.0284 1.3624 -2.0768 12926TIP3 H2 288 0.180 9.989 10.863 -2.3224 1.3921 -1.5279 12927TIP3 OH2 289 1.905 1.406 2.452 0.0543 -0.5245 -0.1098 12927TIP3 H1 290 1.844 1.478 2.436 1.1433 0.8295 1.4268 12927TIP3 H2 291 1.898 1.350 2.375 -0.6956 1.3390 -1.4623 12928TIP3 OH2 292 3.824 11.253 10.270 0.4559 0.1891 -0.7124 12928TIP3 H1 293 3.829 11.305 10.350 2.1432 0.4564 -0.9544 12928TIP3 H2 294 3.907 11.270 10.225 1.3260 -3.0675 -0.5847 12929TIP3 OH2 295 3.683 7.562 8.966 0.5806 0.2869 0.4844 12929TIP3 H1 296 3.620 7.632 8.946 -1.5357 -0.8705 2.5647 12929TIP3 H2 297 3.766 7.607 8.976 -0.1272 2.0884 -1.0599 12930TIP3 OH2 298 5.554 0.115 3.101 0.7643 -0.1471 0.7251 12930TIP3 H1 299 5.555 0.045 3.166 -0.2278 -0.3190 0.5736 12930TIP3 H2 300 5.646 0.131 3.081 0.9829 -1.8472 0.2900 12931TIP3 OH2 301 11.357 4.957 9.663 0.1521 -0.2196 0.1404 12931TIP3 H1 302 11.348 4.905 9.743 -1.0760 2.0673 1.6152 12931TIP3 H2 303 11.364 5.047 9.694 1.3739 0.6131 -2.3100 12932TIP3 OH2 304 0.944 3.491 10.000 0.4645 -0.3680 0.4363 12932TIP3 H1 305 0.988 3.483 9.915 -0.8490 -1.2051 -0.2131 12932TIP3 H2 306 0.895 3.409 10.009 -2.3935 1.1912 0.2521 12933TIP3 OH2 307 1.836 9.837 7.693 0.4454 -0.4937 0.1818 12933TIP3 H1 308 1.829 9.748 7.727 -0.0837 -1.3157 -1.8818 12933TIP3 H2 309 1.754 9.850 7.645 1.4537 0.2365 -1.4067 12934TIP3 OH2 310 8.457 11.488 2.657 -0.2257 0.5428 0.0049 12934TIP3 H1 311 8.548 11.484 2.684 -0.1807 0.4298 -0.1661 12934TIP3 H2 312 8.448 11.574 2.616 -0.0742 0.3513 -0.4277 12935TIP3 OH2 313 2.719 10.296 9.579 0.5523 -0.0933 -0.4538 12935TIP3 H1 314 2.625 10.281 9.565 0.5189 -1.4829 0.9039 12935TIP3 H2 315 2.724 10.385 9.613 -0.8183 -1.2057 3.2227 12936TIP3 OH2 316 0.197 10.583 9.517 0.2993 0.4850 -0.2387 12936TIP3 H1 317 0.279 10.626 9.541 1.8827 -2.3715 -0.0044 12936TIP3 H2 318 0.187 10.512 9.582 0.3060 -2.2875 -3.0144 12937TIP3 OH2 319 10.179 7.495 10.564 -0.3801 -0.2186 -0.8603 12937TIP3 H1 320 10.176 7.584 10.527 1.5504 0.3045 0.0916 12937TIP3 H2 321 10.110 7.495 10.631 -0.1693 0.6942 -0.6258 12938TIP3 OH2 322 10.761 2.975 0.915 -0.1787 -0.0059 -0.3338 12938TIP3 H1 323 10.799 3.021 0.841 0.3771 0.8678 0.4620 12938TIP3 H2 324 10.682 2.934 0.881 0.5302 -0.3581 -1.6042 12939TIP3 OH2 325 10.425 5.494 2.779 -0.0200 -0.1836 -0.4949 12939TIP3 H1 326 10.370 5.500 2.701 0.1811 -1.3338 -0.7478 12939TIP3 H2 327 10.515 5.495 2.745 0.0717 -0.4357 -0.2626 12940TIP3 OH2 328 1.608 10.629 8.754 0.0878 -0.1244 1.1070 12940TIP3 H1 329 1.675 10.695 8.736 0.8698 -1.4615 -1.4267 12940TIP3 H2 330 1.655 10.547 8.756 -1.2114 -0.8952 1.5093 12941TIP3 OH2 331 11.266 6.594 9.711 0.2386 -0.1882 -0.3998 12941TIP3 H1 332 11.271 6.545 9.793 -0.7235 0.5038 0.0924 12941TIP3 H2 333 11.214 6.539 9.653 1.8368 -1.1794 -0.9366 12942TIP3 OH2 334 3.458 11.614 8.126 -0.0147 -0.2819 -0.0753 12942TIP3 H1 335 3.402 11.685 8.158 -0.1457 -0.4053 -0.0288 12942TIP3 H2 336 3.463 11.553 8.200 0.1962 -0.2635 -0.0729 12943TIP3 OH2 337 5.815 4.396 3.133 0.3372 0.0597 -0.3019 12943TIP3 H1 338 5.907 4.372 3.125 0.2993 0.3066 -1.9973 12943TIP3 H2 339 5.811 4.486 3.101 -0.3873 0.2884 0.4155 12944TIP3 OH2 340 9.473 8.636 7.843 0.5206 -0.5388 0.0716 12944TIP3 H1 341 9.562 8.655 7.873 -0.0173 -1.3811 2.4038 12944TIP3 H2 342 9.431 8.722 7.840 1.7256 0.0673 -2.4716 12945TIP3 OH2 343 11.545 11.541 2.636 -0.3772 0.0588 0.2198 12945TIP3 H1 344 11.504 11.560 2.552 0.0241 0.6937 0.1629 12945TIP3 H2 345 11.633 11.510 2.614 -0.7552 -1.1660 0.3466 12946TIP3 OH2 346 11.446 5.326 1.217 0.2139 -0.5240 0.0011 12946TIP3 H1 347 11.488 5.401 1.257 0.5315 0.4022 -1.9746 12946TIP3 H2 348 11.363 5.359 1.183 -0.5210 -1.5213 0.7352 12947TIP3 OH2 349 6.995 2.997 10.339 -0.0136 0.2130 0.2078 12947TIP3 H1 350 7.067 2.964 10.392 1.1562 0.1408 -1.3548 12947TIP3 H2 351 6.937 3.041 10.401 0.5571 -1.1156 1.7201 12948TIP3 OH2 352 9.106 10.284 0.189 0.1189 -0.0268 0.0390 12948TIP3 H1 353 9.060 10.357 0.148 -0.6634 0.0110 0.9339 12948TIP3 H2 354 9.191 10.319 0.214 -1.3072 1.6307 3.3197 12949TIP3 OH2 355 1.839 0.456 10.229 0.1911 0.1194 0.3860 12949TIP3 H1 356 1.828 0.544 10.264 -0.6719 -0.0083 0.4551 12949TIP3 H2 357 1.867 0.404 10.303 3.4333 0.8401 -0.1939 12950TIP3 OH2 358 5.819 8.475 2.625 -0.2828 -0.0565 -0.1495 12950TIP3 H1 359 5.739 8.491 2.675 -0.1344 0.4475 -0.0682 12950TIP3 H2 360 5.888 8.514 2.678 -0.3873 2.8006 -1.8787 12951TIP3 OH2 361 5.426 5.632 1.639 0.1677 -0.2182 0.2763 12951TIP3 H1 362 5.394 5.576 1.569 -0.1285 1.2032 -0.7611 12951TIP3 H2 363 5.519 5.608 1.649 0.3876 0.0145 -1.0659 12952TIP3 OH2 364 8.250 11.080 0.244 0.2378 -0.1826 -0.0764 12952TIP3 H1 365 8.170 11.027 0.253 0.4808 -0.3278 1.3168 12952TIP3 H2 366 8.263 11.119 0.330 1.1633 0.5942 -0.5534 12953TIP3 OH2 367 4.196 4.869 4.908 0.2188 0.4221 -0.0060 12953TIP3 H1 368 4.215 4.951 4.863 0.9723 -0.5712 -1.5648 12953TIP3 H2 369 4.234 4.880 4.995 -0.2527 1.9443 0.0290 12954TIP3 OH2 370 5.150 1.707 0.669 0.4147 0.4553 -0.3977 12954TIP3 H1 371 5.069 1.694 0.718 -0.3037 -0.4010 -1.7464 12954TIP3 H2 372 5.176 1.796 0.689 -1.1437 0.9281 -0.3186 12955TIP3 OH2 373 1.496 6.635 7.780 -0.2296 0.6407 -0.1311 12955TIP3 H1 374 1.457 6.654 7.865 -3.2552 -0.6825 -1.0757 12955TIP3 H2 375 1.476 6.713 7.727 -0.9791 0.2888 -0.3892 12956TIP3 OH2 376 4.944 7.314 0.758 0.0542 -0.1791 -0.3486 12956TIP3 H1 377 4.943 7.367 0.679 -2.0987 0.2552 -0.0750 12956TIP3 H2 378 5.009 7.356 0.814 -1.0135 1.7286 -0.4561 12957TIP3 OH2 379 8.336 7.829 9.630 -0.0041 0.6275 0.2197 12957TIP3 H1 380 8.298 7.900 9.579 0.7199 1.1082 0.3359 12957TIP3 H2 381 8.420 7.811 9.588 0.2256 0.4642 0.7351 12958TIP3 OH2 382 11.375 1.037 2.805 -0.5507 0.1876 0.6963 12958TIP3 H1 383 11.331 1.015 2.888 -1.6166 1.7313 0.5862 12958TIP3 H2 384 11.392 0.952 2.764 -3.4995 -0.5786 0.7661 12959TIP3 OH2 385 5.116 8.389 1.657 0.4676 -0.4925 -0.0673 12959TIP3 H1 386 5.191 8.440 1.627 -0.3050 1.9201 1.7422 12959TIP3 H2 387 5.041 8.448 1.647 -0.7835 -1.8986 0.5702 12960TIP3 OH2 388 0.539 9.483 8.813 -0.0885 -0.0531 0.3478 12960TIP3 H1 389 0.602 9.411 8.811 0.1268 0.1235 -1.6365 12960TIP3 H2 390 0.593 9.562 8.801 -0.6715 0.0684 -1.8760 12961TIP3 OH2 391 10.094 5.760 0.940 0.3040 -0.2797 0.1241 12961TIP3 H1 392 10.181 5.797 0.927 -0.4715 1.5248 -0.2025 12961TIP3 H2 393 10.058 5.751 0.851 0.0869 -0.8513 0.2638 12962TIP3 OH2 394 0.717 2.614 10.242 -0.4541 0.0989 0.1505 12962TIP3 H1 395 0.640 2.662 10.271 -0.9196 -0.1123 -0.6995 12962TIP3 H2 396 0.694 2.583 10.154 1.1170 1.1940 -0.6758 12963TIP3 OH2 397 5.242 7.375 3.916 0.2673 0.1216 0.0548 12963TIP3 H1 398 5.155 7.343 3.939 0.0767 1.5906 1.5466 12963TIP3 H2 399 5.229 7.427 3.836 -0.2873 0.5855 0.4421 12964TIP3 OH2 400 6.802 3.759 3.008 -0.1492 0.4777 -0.0357 12964TIP3 H1 401 6.785 3.666 3.022 -0.8571 0.2839 -1.8851 12964TIP3 H2 402 6.715 3.798 2.999 0.1372 1.3640 0.9055 12965TIP3 OH2 403 1.532 4.889 0.419 -0.2371 -0.9994 0.3840 12965TIP3 H1 404 1.474 4.840 0.361 0.3747 -1.3651 0.0691 12965TIP3 H2 405 1.529 4.841 0.502 -0.1641 -1.1813 0.2820 12966TIP3 OH2 406 3.086 1.281 7.329 0.1827 0.1625 0.0125 12966TIP3 H1 407 3.114 1.191 7.348 0.8422 0.0827 -1.2610 12966TIP3 H2 408 3.020 1.271 7.261 -1.1124 0.5426 1.1676 12967TIP3 OH2 409 6.524 10.672 7.238 -0.1949 0.3087 0.3395 12967TIP3 H1 410 6.597 10.721 7.276 -0.2686 -0.7221 1.9407 12967TIP3 H2 411 6.553 10.581 7.242 -1.8365 -0.1982 1.7117 12968TIP3 OH2 412 9.945 3.791 1.056 -0.1532 0.3126 0.3585 12968TIP3 H1 413 9.857 3.786 1.092 -0.8984 0.6002 -1.3601 12968TIP3 H2 414 9.972 3.699 1.046 -0.2512 0.2239 0.8762 12969TIP3 OH2 415 1.425 0.521 3.238 -0.4287 -0.0954 -0.0175 12969TIP3 H1 416 1.480 0.486 3.307 -0.1786 -0.7702 -0.5483 12969TIP3 H2 417 1.387 0.600 3.275 0.9868 0.4545 0.3228 12970TIP3 OH2 418 4.820 8.895 10.055 -0.2119 -0.5898 -0.6127 12970TIP3 H1 419 4.865 8.908 10.139 -0.4966 1.9522 -0.7643 12970TIP3 H2 420 4.744 8.953 10.060 -1.4358 -2.0380 -1.8122 12971TIP3 OH2 421 0.788 2.370 10.359 0.4094 0.5718 -0.5371 12971TIP3 H1 422 0.750 2.457 10.365 3.2004 1.7956 0.9467 12971TIP3 H2 423 0.800 2.355 10.265 0.5884 2.0887 -0.7657 12972TIP3 OH2 424 6.216 9.871 2.060 -0.2093 0.0143 -0.4562 12972TIP3 H1 425 6.223 9.776 2.070 0.8851 0.2280 1.0932 12972TIP3 H2 426 6.130 9.893 2.097 0.2984 -0.1860 0.8919 12973TIP3 OH2 427 6.184 7.670 9.307 0.2627 0.4905 0.0958 12973TIP3 H1 428 6.257 7.674 9.245 0.3284 0.4535 0.1711 12973TIP3 H2 429 6.164 7.761 9.327 0.4753 0.4940 0.2947 12974TIP3 OH2 430 12.147 1.184 2.810 0.3095 -0.3191 0.4579 12974TIP3 H1 431 0.022 1.155 2.891 -0.2186 -1.0050 0.4980 12974TIP3 H2 432 12.149 1.280 2.815 -1.6570 -0.3127 2.3329 12975TIP3 OH2 433 10.947 5.993 10.695 -0.0732 -0.0950 0.0068 12975TIP3 H1 434 10.919 5.994 10.603 -0.3627 -0.0430 0.0945 12975TIP3 H2 435 10.884 6.049 10.740 0.3268 0.2360 0.1641 12976TIP3 OH2 436 6.124 8.952 0.572 -0.0260 -0.3605 0.2981 12976TIP3 H1 437 6.046 9.007 0.577 1.1826 1.4524 0.1476 12976TIP3 H2 438 6.092 8.867 0.543 -1.9735 0.2492 0.5523 12977TIP3 OH2 439 7.483 1.130 9.913 0.2493 -0.6511 0.4894 12977TIP3 H1 440 7.482 1.198 9.981 -2.0821 0.5499 -0.6341 12977TIP3 H2 441 7.550 1.158 9.851 -0.6648 0.6628 0.0557 12978TIP3 OH2 442 11.886 0.884 2.828 0.5444 -0.1529 -0.0314 12978TIP3 H1 443 11.852 0.883 2.917 -0.3258 0.5935 -0.3441 12978TIP3 H2 444 11.963 0.828 2.832 0.3104 -0.4282 1.1052 12979TIP3 OH2 445 0.837 2.415 8.227 0.4712 0.1704 0.1839 12979TIP3 H1 446 0.798 2.475 8.291 0.6363 0.7699 -0.2703 12979TIP3 H2 447 0.763 2.387 8.173 0.5109 0.5300 -0.0560 12980TIP3 OH2 448 9.164 0.614 0.367 0.3105 0.4260 -0.7219 12980TIP3 H1 449 9.180 0.541 0.307 2.2731 -0.8353 1.2094 12980TIP3 H2 450 9.069 0.614 0.380 0.2649 -1.8879 -0.6884 12981TIP3 OH2 451 10.319 10.255 8.784 -0.3430 -0.3167 -0.7472 12981TIP3 H1 452 10.364 10.174 8.805 2.3047 1.2303 -0.0738 12981TIP3 H2 453 10.243 10.227 8.733 -1.8330 -3.5133 2.7398 12982TIP3 OH2 454 1.649 3.793 2.366 0.2515 0.8253 0.3518 12982TIP3 H1 455 1.625 3.768 2.455 -0.3099 1.1544 0.3036 12982TIP3 H2 456 1.725 3.851 2.376 0.5862 0.3502 0.5680 12983TIP3 OH2 457 10.371 2.353 3.308 0.1128 0.2434 0.0180 12983TIP3 H1 458 10.338 2.264 3.298 0.8510 0.0366 -0.6609 12983TIP3 H2 459 10.433 2.346 3.381 0.0938 0.2217 0.0322 12984TIP3 OH2 460 5.033 0.810 7.087 0.0033 -0.0592 -0.5215 12984TIP3 H1 461 5.041 0.859 7.169 -2.6443 0.8168 -0.7004 12984TIP3 H2 462 5.110 0.837 7.036 1.3141 -0.0812 1.3454 12985TIP3 OH2 463 11.229 9.982 9.203 -0.3482 0.6054 -0.0918 12985TIP3 H1 464 11.215 10.069 9.242 -0.9735 0.9264 -1.0185 12985TIP3 H2 465 11.232 9.998 9.109 -0.9050 -0.4454 -0.2968 12986TIP3 OH2 466 0.474 3.863 1.961 -0.4823 0.2058 0.0677 12986TIP3 H1 467 0.424 3.931 2.006 -0.4999 0.4930 -0.3812 12986TIP3 H2 468 0.435 3.859 1.873 0.9559 1.1570 -0.6429 12987TIP3 OH2 469 4.677 1.338 9.726 0.3360 0.6994 -0.2812 12987TIP3 H1 470 4.707 1.308 9.640 1.0019 0.4081 0.0448 12987TIP3 H2 471 4.705 1.430 9.730 -0.2435 0.8907 -0.6226 12988TIP3 OH2 472 7.678 6.292 9.720 0.3205 0.0668 0.2402 12988TIP3 H1 473 7.702 6.260 9.634 -1.0066 2.0794 -0.9733 12988TIP3 H2 474 7.711 6.226 9.781 -1.0425 -2.8166 -1.9137 12989TIP3 OH2 475 4.063 2.538 4.023 0.0526 -0.0266 0.5332 12989TIP3 H1 476 3.979 2.535 4.071 0.3361 -0.3720 1.0163 12989TIP3 H2 477 4.070 2.629 3.994 -1.2009 -0.3138 -0.8019 12990TIP3 OH2 478 4.649 0.851 3.581 -0.0593 0.4091 0.2258 12990TIP3 H1 479 4.597 0.926 3.552 1.3592 0.5344 -2.2621 12990TIP3 H2 480 4.708 0.887 3.647 -1.0197 0.9185 0.8316 12991TIP3 OH2 481 1.571 8.440 0.385 0.1220 -0.2927 0.3311 12991TIP3 H1 482 1.653 8.411 0.346 0.7350 0.1191 1.2783 12991TIP3 H2 483 1.504 8.416 0.321 0.8439 -1.7589 0.1001 12992TIP3 OH2 484 5.646 7.486 1.332 -0.2806 -0.1932 0.6853 12992TIP3 H1 485 5.740 7.503 1.322 -0.2101 -0.8403 0.1384 12992TIP3 H2 486 5.629 7.500 1.425 0.5433 -0.9000 0.9690 12993TIP3 OH2 487 6.923 4.265 3.180 -0.5353 -0.0648 -0.2297 12993TIP3 H1 488 6.973 4.211 3.119 -0.4565 -2.4159 1.7977 12993TIP3 H2 489 6.849 4.211 3.207 0.8607 -0.3206 3.7760 12994TIP3 OH2 490 9.589 3.483 10.191 0.0208 -0.2937 -0.1215 12994TIP3 H1 491 9.639 3.558 10.224 0.3757 -0.9934 0.9920 12994TIP3 H2 492 9.653 3.432 10.140 -0.3994 0.5105 -1.5050 12995TIP3 OH2 493 10.073 5.849 10.340 -0.1997 0.6342 0.0155 12995TIP3 H1 494 10.071 5.942 10.318 1.1454 0.6227 -0.1959 12995TIP3 H2 495 10.100 5.805 10.260 0.1341 0.1511 0.3883 12996TIP3 OH2 496 0.296 9.472 1.022 0.4450 -0.8864 -0.2554 12996TIP3 H1 497 0.367 9.420 1.060 -0.9171 -1.9808 0.9499 12996TIP3 H2 498 0.332 9.560 1.013 1.7340 -1.2598 0.9526 12997TIP3 OH2 499 9.181 1.175 10.664 0.6105 0.2389 -0.0744 12997TIP3 H1 500 9.195 1.086 10.697 0.1235 0.8642 2.0297 12997TIP3 H2 501 9.249 1.227 10.707 -1.3858 1.4776 1.8246 12998TIP3 OH2 502 1.052 6.439 2.817 -0.2763 0.1782 0.0881 12998TIP3 H1 503 1.122 6.435 2.882 -0.1514 -0.5008 -0.0808 12998TIP3 H2 504 1.058 6.356 2.770 -0.4224 0.6254 -0.7326 12999TIP3 OH2 505 8.435 6.936 9.416 0.1145 -0.3553 0.7308 12999TIP3 H1 506 8.370 6.900 9.356 1.6365 -2.0073 -0.0339 12999TIP3 H2 507 8.386 6.957 9.495 -1.1645 -2.8825 0.7154 13000TIP3 OH2 508 0.867 8.006 9.198 0.0699 -0.6390 0.1696 13000TIP3 H1 509 0.918 8.012 9.279 0.2175 -1.9864 0.1943 13000TIP3 H2 510 0.777 8.024 9.225 0.2220 -0.3530 0.4976 13001TIP3 OH2 511 8.228 2.901 0.026 -0.5313 0.4235 0.0220 13001TIP3 H1 512 8.247 2.887 11.001 -0.3450 0.0383 0.1155 13001TIP3 H2 513 8.152 2.960 0.026 -1.5188 -0.8120 -0.4024 13002TIP3 OH2 514 2.560 6.757 0.878 -0.4700 -0.0910 0.2672 13002TIP3 H1 515 2.579 6.670 0.912 -0.9087 -0.9918 -1.6958 13002TIP3 H2 516 2.582 6.753 0.785 -0.3989 1.9318 0.1505 13003TIP3 OH2 517 2.416 10.858 0.570 -0.5269 -0.2458 0.0055 13003TIP3 H1 518 2.410 10.866 0.665 -1.3084 2.3605 -0.1705 13003TIP3 H2 519 2.510 10.846 0.553 0.1263 2.5923 1.0385 13004TIP3 OH2 520 0.583 3.779 1.082 0.1653 -0.1391 -0.1352 13004TIP3 H1 521 0.576 3.702 1.138 0.0066 1.1828 1.7709 13004TIP3 H2 522 0.673 3.775 1.048 0.1307 -1.1870 -0.1435 13005TIP3 OH2 523 1.831 0.108 9.542 -0.1726 -0.3436 -0.5091 13005TIP3 H1 524 1.843 0.167 9.617 -1.0739 -0.0598 -0.5816 13005TIP3 H2 525 1.919 0.076 9.523 0.0328 -0.6817 0.8867 13006TIP3 OH2 526 11.674 2.357 0.927 -1.6288 0.1184 0.1371 13006TIP3 H1 527 11.697 2.268 0.955 0.2962 -0.2921 -2.3202 13006TIP3 H2 528 11.684 2.410 1.006 -1.1010 -1.5866 1.2934 13007TIP3 OH2 529 5.268 3.201 10.057 -0.2619 -0.7785 0.4645 13007TIP3 H1 530 5.245 3.149 10.134 -1.5919 0.3004 0.8260 13007TIP3 H2 531 5.301 3.283 10.093 0.5055 -0.8235 -0.1195 13008TIP3 OH2 532 2.170 9.907 0.298 -0.0878 -0.3480 0.2430 13008TIP3 H1 533 2.240 9.905 0.232 -0.8806 1.0484 -0.6710 13008TIP3 H2 534 2.142 9.815 0.305 0.4453 -0.6210 -0.8867 13009TIP3 OH2 535 6.736 9.702 7.820 -0.6792 0.1409 -0.1806 13009TIP3 H1 536 6.815 9.739 7.861 0.6056 -0.3868 -2.0500 13009TIP3 H2 537 6.721 9.620 7.867 -0.9645 0.8762 1.0849 13010TIP3 OH2 538 3.302 2.109 2.274 -0.4360 -0.9050 -0.4539 13010TIP3 H1 539 3.355 2.030 2.288 -0.4115 -1.2067 -2.0084 13010TIP3 H2 540 3.363 2.171 2.235 -0.4261 -0.0405 0.8767 13011TIP3 OH2 541 0.385 6.334 1.611 -0.0695 0.2914 -0.5425 13011TIP3 H1 542 0.458 6.374 1.564 0.9582 0.7714 1.3243 13011TIP3 H2 543 0.348 6.406 1.663 -1.6866 -0.0267 -1.2144 13012TIP3 OH2 544 9.734 6.368 10.823 0.3251 0.2962 0.0978 13012TIP3 H1 545 9.657 6.392 10.874 0.4403 -0.8021 0.8198 13012TIP3 H2 546 9.740 6.273 10.832 1.5411 0.3232 -0.2709 13013TIP3 OH2 547 7.140 9.478 10.946 -0.1008 -0.7584 0.0577 13013TIP3 H1 548 7.066 9.524 10.907 -1.0591 -0.2967 2.2642 13013TIP3 H2 549 7.198 9.460 10.872 -2.7794 -1.9631 -1.9413 13014TIP3 OH2 550 9.479 5.876 8.026 -0.2141 -0.1753 0.3369 13014TIP3 H1 551 9.547 5.926 8.070 -0.9550 0.3170 0.9578 13014TIP3 H2 552 9.423 5.845 8.096 -0.2794 -1.1109 -0.1197 13015TIP3 OH2 553 6.521 11.585 3.405 -0.2968 0.1638 0.5043 13015TIP3 H1 554 6.571 11.516 3.448 1.5927 1.1918 0.0310 13015TIP3 H2 555 6.447 11.539 3.364 0.0005 -1.3283 1.5592 13016TIP3 OH2 556 7.642 7.170 0.676 -0.4617 0.0961 -0.0433 13016TIP3 H1 557 7.658 7.080 0.703 1.3186 0.8634 1.7147 13016TIP3 H2 558 7.709 7.187 0.610 -0.0490 0.4666 0.4652 13017TIP3 OH2 559 9.947 11.883 0.702 0.2106 -0.3241 -0.5609 13017TIP3 H1 560 9.878 11.890 0.636 0.7420 -0.0162 -1.0878 13017TIP3 H2 561 10.005 11.957 0.684 0.1227 0.0433 0.5376 13018TIP3 OH2 562 6.059 3.890 9.293 0.5718 -0.0728 0.2340 13018TIP3 H1 563 6.005 3.893 9.214 2.2286 -0.5952 -0.9761 13018TIP3 H2 564 6.065 3.797 9.314 0.4885 0.0331 0.7271 13019TIP3 OH2 565 6.057 10.427 10.898 0.1331 0.2404 0.3361 13019TIP3 H1 566 6.013 10.424 10.983 -1.3330 1.4522 -0.3507 13019TIP3 H2 567 5.994 10.389 10.837 1.3713 -1.1033 -0.1863 13020TIP3 OH2 568 2.650 4.438 1.176 0.4216 0.2020 -0.3830 13020TIP3 H1 569 2.681 4.489 1.101 -0.8191 1.2777 -0.1890 13020TIP3 H2 570 2.604 4.501 1.231 0.3630 -0.7966 0.7418 13021TIP3 OH2 571 6.735 0.136 8.382 -0.6800 -0.0239 0.5923 13021TIP3 H1 572 6.766 0.049 8.357 -1.5019 -0.4508 1.0187 13021TIP3 H2 573 6.797 0.196 8.340 -0.1429 -0.8036 0.2318 13022TIP3 OH2 574 7.412 1.792 10.597 0.0566 -0.3388 -0.4523 13022TIP3 H1 575 7.431 1.867 10.653 0.2352 0.0651 -1.0371 13022TIP3 H2 576 7.349 1.739 10.646 1.0189 -0.5568 0.5929 13023TIP3 OH2 577 6.154 3.660 2.161 -0.0854 0.5606 0.3600 13023TIP3 H1 578 6.187 3.580 2.203 -0.9981 0.6734 1.3431 13023TIP3 H2 579 6.172 3.729 2.225 1.1567 1.2444 -0.6978 13024TIP3 OH2 580 6.286 4.264 8.895 0.0544 -0.0932 -0.4163 13024TIP3 H1 581 6.239 4.204 8.953 0.7968 0.0337 0.3413 13024TIP3 H2 582 6.374 4.267 8.932 -0.5837 3.4807 1.1848 13025TIP3 OH2 583 9.128 7.590 1.341 0.6328 -0.6059 0.5236 13025TIP3 H1 584 9.083 7.654 1.395 1.6207 -1.0570 1.9300 13025TIP3 H2 585 9.126 7.627 1.253 -0.7220 0.3031 0.9055 13026TIP3 OH2 586 2.521 2.819 7.278 0.2610 0.0001 -0.1887 13026TIP3 H1 587 2.536 2.726 7.291 -0.2156 -0.4649 -2.4027 13026TIP3 H2 588 2.561 2.862 7.353 0.7850 -1.9652 0.7004 13027TIP3 OH2 589 10.675 3.408 1.894 -0.5075 0.3091 0.8752 13027TIP3 H1 590 10.727 3.478 1.856 0.2674 -0.6846 0.0258 13027TIP3 H2 591 10.612 3.384 1.826 -1.1546 0.5672 1.3753 13028TIP3 OH2 592 2.902 5.643 1.513 0.4932 0.0542 -0.0032 13028TIP3 H1 593 2.815 5.606 1.496 0.6408 0.1151 -0.9193 13028TIP3 H2 594 2.888 5.702 1.587 -0.4065 0.5964 -0.5794 13029TIP3 OH2 595 4.156 8.582 0.882 0.1213 -0.3561 -0.1534 13029TIP3 H1 596 4.209 8.596 0.961 -1.2582 0.5201 0.6629 13029TIP3 H2 597 4.130 8.490 0.887 2.5822 -1.1916 -1.2694 13030TIP3 OH2 598 0.428 10.119 1.663 1.0320 0.1587 -0.3063 13030TIP3 H1 599 0.466 10.115 1.575 -0.1583 0.9013 -0.8792 13030TIP3 H2 600 0.334 10.112 1.649 0.8523 -0.2688 0.9713 13031TIP3 OH2 601 3.289 3.271 10.612 0.6838 0.1821 -0.3057 13031TIP3 H1 602 3.224 3.340 10.599 1.1101 0.8177 0.7589 13031TIP3 H2 603 3.347 3.278 10.536 -0.6163 -0.5708 -1.4009 13032TIP3 OH2 604 3.754 2.064 10.708 0.1470 -0.5345 -0.3571 13032TIP3 H1 605 3.706 2.015 10.775 -0.7573 1.3329 0.4455 13032TIP3 H2 606 3.762 2.003 10.634 0.0803 -2.2361 0.9679 13033TIP3 OH2 607 2.642 9.110 2.437 0.2849 -0.0882 -0.6553 13033TIP3 H1 608 2.687 9.194 2.445 -0.7357 0.3354 0.9945 13033TIP3 H2 609 2.673 9.058 2.511 -0.5803 -0.4234 -0.5124 13034TIP3 OH2 610 0.841 5.282 10.356 -0.5638 0.1853 -0.6881 13034TIP3 H1 611 0.756 5.244 10.336 -0.6238 -1.1772 1.7331 13034TIP3 H2 612 0.898 5.207 10.370 0.2289 0.9996 0.7104 13035TIP3 OH2 613 3.722 6.022 9.289 0.2685 0.2402 0.4095 13035TIP3 H1 614 3.675 5.947 9.251 1.5465 -1.8830 2.7184 13035TIP3 H2 615 3.656 6.068 9.340 -0.1360 -0.4539 0.5249 13036TIP3 OH2 616 7.194 2.910 3.091 -1.1402 0.8266 -0.3995 13036TIP3 H1 617 7.249 2.930 3.015 -0.3054 -0.8880 -0.2843 13036TIP3 H2 618 7.140 2.837 3.064 -1.1642 0.4980 0.5048 13037TIP3 OH2 619 4.228 9.396 1.187 0.0396 0.5952 -0.4521 13037TIP3 H1 620 4.286 9.460 1.230 -0.2174 0.7849 -0.3843 13037TIP3 H2 621 4.223 9.425 1.096 1.8390 -0.6911 -1.0227 13038TIP3 OH2 622 2.081 1.304 2.643 0.0166 0.0815 0.0413 13038TIP3 H1 623 2.024 1.343 2.577 1.0160 0.0162 -0.8886 13038TIP3 H2 624 2.167 1.339 2.624 0.9434 -2.3747 -0.7290 13039TIP3 OH2 625 8.672 2.664 8.581 0.0453 -0.2232 -0.1402 13039TIP3 H1 626 8.611 2.635 8.649 -0.1639 0.0898 -0.1899 13039TIP3 H2 627 8.756 2.674 8.627 -0.1645 0.2851 0.1447 13040TIP3 OH2 628 8.338 8.097 1.538 0.6717 0.1833 -0.4008 13040TIP3 H1 629 8.282 8.143 1.600 1.8353 1.2197 -0.0752 13040TIP3 H2 630 8.401 8.050 1.593 1.0144 0.1907 -0.7828 13041TIP3 OH2 631 1.633 0.596 1.379 -0.5201 -0.3581 0.0282 13041TIP3 H1 632 1.691 0.671 1.365 0.3228 -1.1176 -0.6229 13041TIP3 H2 633 1.554 0.618 1.328 0.1400 -0.3742 -1.0291 13042TIP3 OH2 634 3.975 7.936 1.564 0.6611 -0.2440 -0.1037 13042TIP3 H1 635 3.879 7.933 1.558 0.4267 0.1388 2.3609 13042TIP3 H2 636 4.002 7.844 1.559 0.1682 -0.3593 -0.7574 13043TIP3 OH2 637 3.411 0.387 2.529 0.1372 -0.5639 0.0284 13043TIP3 H1 638 3.423 0.467 2.580 0.1179 -0.9110 0.5938 13043TIP3 H2 639 3.483 0.330 2.558 0.7684 -0.3841 -1.1151 13044TIP3 OH2 640 12.068 4.185 9.000 -0.2649 -0.3191 0.2075 13044TIP3 H1 641 12.087 4.152 9.088 -0.1053 1.6908 0.9819 13044TIP3 H2 642 11.997 4.248 9.013 0.2276 0.5238 -0.9991 13045TIP3 OH2 643 3.489 11.426 7.946 0.2693 0.1485 0.2236 13045TIP3 H1 644 3.511 11.355 8.007 -0.5455 -0.1276 0.2123 13045TIP3 H2 645 3.448 11.493 8.001 0.8730 0.5397 0.2040 13046TIP3 OH2 646 0.856 4.429 9.741 -0.3812 0.0568 -0.1483 13046TIP3 H1 647 0.884 4.337 9.740 -2.1527 -0.5772 -3.0098 13046TIP3 H2 648 0.791 4.433 9.811 0.1751 -0.6737 0.4315 13047TIP3 OH2 649 7.390 1.024 3.103 -0.1264 -0.5077 0.6215 13047TIP3 H1 650 7.384 1.095 3.039 1.2152 -1.3721 -0.5364 13047TIP3 H2 651 7.468 0.974 3.075 -0.0026 -1.3961 2.4440 13048TIP3 OH2 652 4.517 10.711 4.131 0.1187 -0.1034 0.3083 13048TIP3 H1 653 4.453 10.781 4.121 0.2399 0.2620 1.8521 13048TIP3 H2 654 4.600 10.755 4.148 0.3820 -0.6048 0.3514 13049TIP3 OH2 655 2.865 9.946 9.654 0.1920 -0.1200 -0.6650 13049TIP3 H1 656 2.774 9.942 9.685 0.4851 2.4917 0.7633 13049TIP3 H2 657 2.916 9.902 9.721 -0.1142 -4.2700 -2.8086 13050TIP3 OH2 658 3.104 6.353 9.372 -0.4187 0.1763 -0.3427 13050TIP3 H1 659 3.013 6.372 9.352 -0.6574 1.3578 1.5918 13050TIP3 H2 660 3.101 6.274 9.426 -0.1729 -0.4535 -1.2297 13051TIP3 OH2 661 6.415 10.086 11.017 0.1157 0.2765 0.1781 13051TIP3 H1 662 6.475 10.029 10.969 -0.5872 -0.1301 -0.2415 13051TIP3 H2 663 6.412 10.166 10.965 -0.3169 -0.0060 -0.2517 13052TIP3 OH2 664 2.662 1.161 0.859 0.2815 0.6168 -0.1757 13052TIP3 H1 665 2.631 1.251 0.870 0.4069 0.5297 1.0337 13052TIP3 H2 666 2.623 1.113 0.932 2.0918 0.2066 0.5817 13053TIP3 OH2 667 8.943 0.498 1.220 0.0236 -0.6090 -0.9190 13053TIP3 H1 668 9.028 0.540 1.232 -0.4317 -0.1737 1.1975 13053TIP3 H2 669 8.964 0.408 1.195 1.0923 -0.5124 -0.4259 13054TIP3 OH2 670 11.914 10.308 0.087 -0.4549 0.3558 0.2494 13054TIP3 H1 671 11.968 10.235 0.116 -1.8713 -0.4872 0.8736 13054TIP3 H2 672 11.959 10.342 0.010 0.1537 -1.2865 -0.1582 13055TIP3 OH2 673 4.997 11.919 1.954 0.4111 0.2061 0.0922 13055TIP3 H1 674 4.924 11.972 1.923 0.8873 -0.2804 -2.0397 13055TIP3 H2 675 5.075 11.961 1.917 0.8843 -1.2741 -0.6985 13056TIP3 OH2 676 0.459 1.232 9.328 -0.2695 0.0525 -0.1133 13056TIP3 H1 677 0.455 1.137 9.341 0.7223 0.1901 1.4471 13056TIP3 H2 678 0.536 1.245 9.272 -1.1091 -0.1297 -1.3361 13057TIP3 OH2 679 10.763 9.312 8.653 0.7269 -0.3284 0.3652 13057TIP3 H1 680 10.782 9.253 8.726 -0.3040 -2.6838 -1.1633 13057TIP3 H2 681 10.827 9.290 8.586 -1.7158 -2.2886 -1.5302 13058TIP3 OH2 682 6.160 1.633 3.181 -0.4056 -0.1712 -0.1793 13058TIP3 H1 683 6.114 1.570 3.237 0.4495 -0.1695 0.5528 13058TIP3 H2 684 6.247 1.594 3.168 -0.3723 0.1602 -0.9439 13059TIP3 OH2 685 5.276 9.366 7.812 0.4489 -0.3582 -1.1737 13059TIP3 H1 686 5.251 9.393 7.724 -1.3127 -0.0717 -0.6420 13059TIP3 H2 687 5.369 9.343 7.806 0.7514 1.1173 -2.7477 13060TIP3 OH2 688 0.993 3.376 1.135 -0.5376 0.0207 0.3280 13060TIP3 H1 689 1.053 3.436 1.092 -0.3270 -0.8529 -0.6176 13060TIP3 H2 690 1.040 3.293 1.138 -0.1411 0.2295 3.1192 13061TIP3 OH2 691 7.383 0.276 1.848 -0.3935 -0.3857 1.0035 13061TIP3 H1 692 7.378 0.291 1.942 1.9179 -0.7067 1.2360 13061TIP3 H2 693 7.394 0.182 1.839 -0.1819 -0.3159 0.4513 13062TIP3 OH2 694 1.204 3.204 10.956 -0.6808 0.0809 -0.4509 13062TIP3 H1 695 1.185 3.288 10.913 0.5776 0.4563 -0.3184 13062TIP3 H2 696 1.254 3.155 10.891 0.0775 0.1266 0.0866 13063TIP3 OH2 697 8.670 5.583 1.535 0.5079 0.2871 -0.1405 13063TIP3 H1 698 8.634 5.497 1.555 2.2268 -0.0602 1.8580 13063TIP3 H2 699 8.606 5.624 1.478 -2.1697 -0.9184 1.8026 13064TIP3 OH2 700 6.766 11.927 10.948 -0.0072 -0.2119 0.5942 13064TIP3 H1 701 6.841 11.982 10.926 1.4675 -1.8767 1.1574 13064TIP3 H2 702 6.768 11.857 10.883 0.5803 -1.7120 2.1376 13065TIP3 OH2 703 2.165 7.979 2.413 0.2490 0.2402 0.5731 13065TIP3 H1 704 2.135 7.889 2.424 -1.3447 0.9256 2.3365 13065TIP3 H2 705 2.197 8.005 2.500 -0.8265 1.8629 0.5381 13066TIP3 OH2 706 11.124 4.321 0.269 0.6393 -0.1934 0.2932 13066TIP3 H1 707 11.207 4.363 0.250 1.0913 0.0299 2.4936 13066TIP3 H2 708 11.058 4.380 0.232 1.4133 -0.1164 -1.0150 13067TIP3 OH2 709 4.152 8.288 8.782 0.6075 0.0542 -0.3234 13067TIP3 H1 710 4.128 8.376 8.811 -0.7717 -0.1223 -0.8388 13067TIP3 H2 711 4.074 8.256 8.737 0.9135 -1.6161 0.2662 13068TIP3 OH2 712 6.707 6.870 11.043 -0.0198 0.0533 -0.4374 13068TIP3 H1 713 6.676 6.956 0.003 -1.2598 -0.5797 0.1954 13068TIP3 H2 714 6.636 6.835 10.989 0.4570 -0.5864 -0.6676 13069TIP3 OH2 715 5.681 1.427 10.997 0.0936 -0.4516 0.1711 13069TIP3 H1 716 5.662 1.504 11.052 1.1519 0.3003 -0.4603 13069TIP3 H2 717 5.657 1.455 10.908 -4.1911 -2.5700 0.4277 13070TIP3 OH2 718 2.912 5.563 2.411 0.3592 -0.1222 -0.3046 13070TIP3 H1 719 2.825 5.525 2.426 -0.3475 1.8530 0.9307 13070TIP3 H2 720 2.954 5.502 2.350 -1.6717 -1.4282 -0.5050 13071TIP3 OH2 721 0.167 5.939 7.453 -0.1253 -0.1327 0.5331 13071TIP3 H1 722 0.240 5.983 7.496 -2.0386 2.5205 1.3473 13071TIP3 H2 723 0.206 5.897 7.376 2.8400 -2.1173 2.8726 13072TIP3 OH2 724 10.150 9.974 2.422 0.2464 0.3199 0.9382 13072TIP3 H1 725 10.187 9.924 2.495 2.1358 -0.6394 -0.5818 13072TIP3 H2 726 10.211 10.047 2.410 -1.3587 1.8715 1.7882 13073TIP3 OH2 727 9.738 0.506 6.964 0.1236 -0.0959 0.2298 13073TIP3 H1 728 9.682 0.495 6.887 -0.0807 0.1836 0.3365 13073TIP3 H2 729 9.767 0.417 6.986 1.9053 -0.0079 -1.4366 13074TIP3 OH2 730 9.800 4.452 8.655 0.7906 0.1093 -0.4300 13074TIP3 H1 731 9.732 4.411 8.602 0.7490 -0.0116 -0.2828 13074TIP3 H2 732 9.877 4.396 8.642 1.0080 0.5282 -1.0016 13075TIP3 OH2 733 6.226 9.698 0.056 0.0931 -0.3810 0.4517 13075TIP3 H1 734 6.159 9.679 11.058 -1.3997 -0.5961 1.9533 13075TIP3 H2 735 6.178 9.742 0.127 1.4450 -1.0022 1.8000 13076TIP3 OH2 736 8.938 1.548 1.845 0.3580 0.0989 -0.0411 13076TIP3 H1 737 8.924 1.495 1.924 -1.5389 0.5226 -0.0461 13076TIP3 H2 738 8.964 1.485 1.778 -1.5085 -0.8259 0.0423 13077TIP3 OH2 739 0.901 3.901 2.354 -0.3167 0.8233 0.0838 13077TIP3 H1 740 0.837 3.942 2.412 1.7197 1.2716 2.1773 13077TIP3 H2 741 0.866 3.814 2.336 -2.0858 1.4974 0.0740 13078TIP3 OH2 742 7.305 5.378 2.169 -0.1405 0.0088 0.0247 13078TIP3 H1 743 7.215 5.406 2.184 -0.3552 -0.9818 0.6870 13078TIP3 H2 744 7.344 5.373 2.256 0.3297 -0.3008 -0.1960 13079TIP3 OH2 745 7.574 10.659 9.343 0.3981 -0.4551 -0.1133 13079TIP3 H1 746 7.624 10.738 9.320 -0.1487 0.0968 0.5406 13079TIP3 H2 747 7.595 10.644 9.435 1.2525 -1.6502 -0.4807 13080TIP3 OH2 748 2.995 1.736 8.091 -0.5754 -0.7183 0.3304 13080TIP3 H1 749 2.935 1.667 8.062 -0.0148 -0.1073 -2.5781 13080TIP3 H2 750 2.941 1.814 8.096 -0.9584 -1.0592 2.4815 13081TIP3 OH2 751 3.309 10.498 1.949 0.2985 -0.0298 -0.2860 13081TIP3 H1 752 3.307 10.473 2.041 0.9169 -0.1937 -0.3098 13081TIP3 H2 753 3.271 10.423 1.903 0.8068 -0.3238 -0.2347 13082TIP3 OH2 754 9.696 6.007 0.151 0.1992 0.6198 0.0372 13082TIP3 H1 755 9.653 6.090 0.172 0.2863 0.4341 0.9868 13082TIP3 H2 756 9.660 5.982 0.067 -0.4758 1.1878 0.1505 13083TIP3 OH2 757 0.244 8.076 9.594 -0.3445 -0.2924 -0.1967 13083TIP3 H1 758 0.221 8.027 9.515 0.2197 0.9426 -1.1714 13083TIP3 H2 759 0.188 8.154 9.592 0.0404 0.0090 0.3386 13084TIP3 OH2 760 8.206 7.800 10.748 0.2857 0.0502 -0.2191 13084TIP3 H1 761 8.181 7.785 10.839 -1.1754 -2.4781 -0.9040 13084TIP3 H2 762 8.130 7.769 10.698 1.2392 0.9126 -2.3084 13085TIP3 OH2 763 5.678 6.060 9.949 0.3374 0.3260 0.4765 13085TIP3 H1 764 5.736 6.097 10.016 1.2262 0.0468 -0.1169 13085TIP3 H2 765 5.700 5.967 9.947 -0.5345 0.1177 0.6370 13086TIP3 OH2 766 5.335 10.408 8.402 0.1967 0.1928 0.2017 13086TIP3 H1 767 5.351 10.428 8.494 1.6737 -0.6546 0.1562 13086TIP3 H2 768 5.280 10.330 8.403 -0.3401 0.5658 0.3523 13087TIP3 OH2 769 9.186 0.989 9.848 0.5212 -0.7332 -0.6859 13087TIP3 H1 770 9.110 1.020 9.897 2.4594 1.8354 0.9211 13087TIP3 H2 771 9.170 0.895 9.837 -1.4059 -0.9147 2.3963 13088TIP3 OH2 772 6.130 12.034 2.051 -0.1156 0.5921 0.4638 13088TIP3 H1 773 6.096 12.107 2.101 -0.6929 -0.1802 1.2300 13088TIP3 H2 774 6.066 12.020 1.981 0.1627 1.0162 0.1196 13089TIP3 OH2 775 6.588 0.361 7.773 -0.4564 -0.0570 -0.7624 13089TIP3 H1 776 6.614 0.453 7.760 0.0204 -0.3096 -1.6874 13089TIP3 H2 777 6.654 0.327 7.834 0.2270 -0.1573 -1.5398 13090TIP3 OH2 778 7.658 8.850 8.403 -0.3463 -0.0616 -0.0344 13090TIP3 H1 779 7.580 8.898 8.376 -0.6846 -0.2840 0.5275 13090TIP3 H2 780 7.659 8.858 8.498 0.1458 -0.3232 -0.0171 13091TIP3 OH2 781 5.605 5.629 1.378 -0.4808 0.1391 -0.1011 13091TIP3 H1 782 5.574 5.643 1.288 -3.4896 -0.8871 0.6642 13091TIP3 H2 783 5.595 5.535 1.392 -1.5722 0.5092 1.7910 13092TIP3 OH2 784 2.931 12.127 2.082 -0.2761 -0.3510 0.0755 13092TIP3 H1 785 2.973 12.054 2.127 -0.1789 -1.3479 -1.5660 13092TIP3 H2 786 3.002 0.021 2.065 -0.3671 0.1880 1.5091 13093TIP3 OH2 787 0.463 4.071 10.793 0.0849 -0.4343 0.1665 13093TIP3 H1 788 0.492 4.148 10.744 -1.4613 -0.2003 -0.4294 13093TIP3 H2 789 0.536 4.010 10.787 0.6070 0.2700 -0.9425 13094TIP3 OH2 790 11.272 6.649 8.104 0.1855 -0.2895 -0.1504 13094TIP3 H1 791 11.276 6.555 8.085 0.4276 -0.4403 0.6253 13094TIP3 H2 792 11.298 6.657 8.195 -0.5893 0.4579 0.0244 13095TIP3 OH2 793 6.715 1.555 9.811 0.0257 0.0930 0.0214 13095TIP3 H1 794 6.669 1.483 9.853 1.1259 -0.9933 -0.5761 13095TIP3 H2 795 6.751 1.607 9.884 -0.9743 0.1947 0.4549 13096TIP3 OH2 796 8.888 4.674 1.145 -0.8513 0.1591 0.3389 13096TIP3 H1 797 8.888 4.756 1.195 -0.4433 0.4306 -0.0921 13096TIP3 H2 798 8.977 4.667 1.112 -1.3846 0.5480 -1.2554 13097TIP3 OH2 799 3.803 0.331 9.988 0.1402 -0.0153 0.0808 13097TIP3 H1 800 3.721 0.375 10.013 0.0240 0.8889 -1.7608 13097TIP3 H2 801 3.845 0.392 9.928 1.2718 -1.2972 -0.4690 13098TIP3 OH2 802 11.621 5.919 10.792 -0.1639 -0.0544 0.1494 13098TIP3 H1 803 11.535 5.891 10.823 -0.7059 0.7066 -0.6284 13098TIP3 H2 804 11.621 6.014 10.802 0.3128 0.0273 -0.5112 13099TIP3 OH2 805 3.238 8.371 1.350 -0.1116 -0.7217 0.2802 13099TIP3 H1 806 3.333 8.370 1.340 0.0030 -0.7907 1.2476 13099TIP3 H2 807 3.204 8.390 1.262 0.8843 3.6469 0.6359 13100TIP3 OH2 808 6.937 10.645 1.038 -0.9421 0.2594 0.3297 13100TIP3 H1 809 6.963 10.684 0.955 -0.4075 0.6791 0.6856 13100TIP3 H2 810 6.844 10.626 1.028 -0.3678 -2.0894 -1.2907 13101TIP3 OH2 811 5.568 11.728 1.151 0.2516 0.4689 0.0360 13101TIP3 H1 812 5.591 11.635 1.159 -0.0902 0.4628 1.1420 13101TIP3 H2 813 5.475 11.731 1.175 0.6163 1.2843 1.4265 13102TIP3 OH2 814 1.730 9.649 8.059 0.3949 -0.3814 -0.1681 13102TIP3 H1 815 1.741 9.555 8.044 -0.0080 -0.4039 -0.3208 13102TIP3 H2 816 1.818 9.685 8.048 0.3648 -0.5889 -1.1973 13103TIP3 OH2 817 6.060 8.352 2.456 -0.0127 -0.0500 0.2207 13103TIP3 H1 818 6.122 8.421 2.477 -0.3686 0.8531 -1.5516 13103TIP3 H2 819 5.975 8.387 2.480 -0.0719 -0.3614 0.4699 13104TIP3 OH2 820 11.629 0.958 0.491 0.0217 -0.2533 0.0923 13104TIP3 H1 821 11.651 0.922 0.578 0.8919 -0.2525 -0.1137 13104TIP3 H2 822 11.544 0.919 0.470 -0.0743 -0.4647 0.8321 13105TIP3 OH2 823 6.227 5.551 8.954 0.2934 -0.1330 -0.1708 13105TIP3 H1 824 6.276 5.468 8.958 -0.1352 -0.3549 0.4822 13105TIP3 H2 825 6.187 5.560 9.040 -1.8002 -0.5458 -1.0475 13106TIP3 OH2 826 8.924 5.810 3.499 -0.1080 -0.3556 -0.4089 13106TIP3 H1 827 8.846 5.778 3.453 0.4533 -0.0398 -1.6285 13106TIP3 H2 828 8.903 5.802 3.592 -1.8607 0.3543 -0.7053 13107TIP3 OH2 829 10.584 1.446 10.362 0.4742 -0.0980 -0.3370 13107TIP3 H1 830 10.501 1.461 10.409 -0.5614 -0.1094 -2.0753 13107TIP3 H2 831 10.585 1.514 10.294 1.5954 -0.5041 -0.7432 13108TIP3 OH2 832 4.110 5.195 2.678 -0.2100 0.3274 -0.5470 13108TIP3 H1 833 4.049 5.126 2.654 0.8706 -1.0843 0.5836 13108TIP3 H2 834 4.196 5.162 2.650 0.4683 0.6591 1.0328 13109TIP3 OH2 835 0.629 8.536 7.248 0.2469 -0.4206 -0.2527 13109TIP3 H1 836 0.693 8.533 7.176 0.7842 -3.2494 0.2251 13109TIP3 H2 837 0.681 8.551 7.326 0.2444 -1.5809 -0.0018 13110TIP3 OH2 838 11.680 2.553 0.022 0.0800 -0.5173 0.2689 13110TIP3 H1 839 11.648 2.555 0.112 -0.7848 -4.0360 0.1943 13110TIP3 H2 840 11.601 2.556 11.036 0.4929 0.0091 -0.3265 13111TIP3 OH2 841 10.412 11.214 10.370 0.0238 -0.3272 -0.3824 13111TIP3 H1 842 10.470 11.138 10.362 -0.4264 -0.6839 -0.2606 13111TIP3 H2 843 10.380 11.210 10.460 -0.3956 -0.2735 -0.5298 13112TIP3 OH2 844 7.547 3.475 3.381 0.0701 0.1102 0.2541 13112TIP3 H1 845 7.510 3.387 3.391 2.7698 -1.3262 -1.3166 13112TIP3 H2 846 7.630 3.472 3.429 1.7764 0.6379 -2.4414 13113TIP3 OH2 847 6.523 8.114 8.025 -0.1469 -0.4398 -0.4412 13113TIP3 H1 848 6.537 8.208 8.017 -0.7609 -0.3631 -0.6388 13113TIP3 H2 849 6.513 8.099 8.120 0.2732 -0.3555 -0.3829 13114TIP3 OH2 850 0.832 7.966 2.967 0.2365 -0.2228 0.1025 13114TIP3 H1 851 0.739 7.989 2.970 0.0768 -0.6486 -1.1199 13114TIP3 H2 852 0.853 7.939 3.057 -0.0111 2.8037 1.1727 13115TIP3 OH2 853 6.983 1.190 2.824 0.5279 -0.1555 0.1934 13115TIP3 H1 854 6.893 1.220 2.833 1.3439 1.8530 3.6748 13115TIP3 H2 855 6.976 1.101 2.792 -2.5494 0.6191 -1.6609 13116TIP3 OH2 856 10.111 3.199 0.624 0.3817 -0.3541 -0.1199 13116TIP3 H1 857 10.049 3.216 0.553 1.1552 -0.6228 -0.8775 13116TIP3 H2 858 10.099 3.106 0.644 -0.5014 -0.0611 0.7604 13117TIP3 OH2 859 0.466 11.775 0.732 0.0919 -0.2231 -0.0696 13117TIP3 H1 860 0.464 11.718 0.655 -2.0338 1.4197 -1.3473 13117TIP3 H2 861 0.535 11.838 0.712 1.1783 -1.1916 0.5076 13118TIP3 OH2 862 2.976 2.839 10.938 -0.1814 -0.0227 -0.1842 13118TIP3 H1 863 2.977 2.768 11.003 1.8329 0.0294 -0.0862 13118TIP3 H2 864 3.066 2.841 10.904 -0.2735 2.2470 -0.4443 13119TIP3 OH2 865 8.963 11.664 3.853 0.2134 -0.4055 0.9267 13119TIP3 H1 866 8.972 11.580 3.809 1.5725 1.3089 -2.4340 13119TIP3 H2 867 9.016 11.655 3.933 3.6613 -1.6111 -1.2709 13120TIP3 OH2 868 11.570 7.591 7.562 0.1218 0.5257 0.2732 13120TIP3 H1 869 11.527 7.637 7.634 0.2248 0.2648 0.4997 13120TIP3 H2 870 11.640 7.541 7.603 -0.4970 -0.4732 0.1340 13121TIP3 OH2 871 2.148 10.543 0.860 -0.1485 0.2688 0.0752 13121TIP3 H1 872 2.168 10.470 0.918 2.1775 -1.2427 -2.3834 13121TIP3 H2 873 2.229 10.593 0.854 -0.6506 1.0069 -0.9992 13122TIP3 OH2 874 0.226 0.174 8.029 0.0478 0.2997 0.1195 13122TIP3 H1 875 0.260 0.252 7.985 0.4783 0.0975 0.0888 13122TIP3 H2 876 0.132 0.175 8.010 0.0877 0.6874 -0.0700 13123TIP3 OH2 877 11.162 1.525 8.368 -0.3168 0.0346 0.1110 13123TIP3 H1 878 11.235 1.490 8.419 -0.4478 -2.8942 -1.5186 13123TIP3 H2 879 11.085 1.483 8.404 -0.5571 -1.0114 -1.5227 13124TIP3 OH2 880 11.696 0.681 8.127 -0.5056 0.2597 -0.7549 13124TIP3 H1 881 11.750 0.617 8.174 -0.4231 -0.0418 -1.2584 13124TIP3 H2 882 11.741 0.764 8.141 -1.3135 0.4405 1.0048 13125TIP3 OH2 883 9.613 4.386 9.550 0.2239 0.3420 0.3900 13125TIP3 H1 884 9.566 4.402 9.468 0.1438 0.6746 0.4992 13125TIP3 H2 885 9.651 4.471 9.573 -1.0037 0.6237 1.4800 13126TIP3 OH2 886 2.135 4.686 9.858 -0.2365 0.3845 0.4757 13126TIP3 H1 887 2.083 4.664 9.935 0.5473 -1.8983 0.4253 13126TIP3 H2 888 2.103 4.626 9.790 1.0118 0.3896 -0.1394 13127TIP3 OH2 889 1.293 11.049 10.369 0.0507 -0.1532 0.5183 13127TIP3 H1 890 1.290 11.117 10.301 1.2321 -0.0185 0.5787 13127TIP3 H2 891 1.362 11.078 10.429 1.8314 -2.2168 -0.3861 13128TIP3 OH2 892 0.486 1.865 0.970 0.0132 -0.3732 0.4140 13128TIP3 H1 893 0.550 1.926 1.007 1.1564 -0.4200 -1.3172 13128TIP3 H2 894 0.417 1.921 0.935 -0.2635 -0.2401 1.1625 13129TIP3 OH2 895 5.713 2.487 0.692 -0.0923 -0.3172 0.1395 13129TIP3 H1 896 5.710 2.465 0.598 0.4166 -1.0180 0.2744 13129TIP3 H2 897 5.752 2.574 0.695 0.4968 -0.5550 -0.2740 13130TIP3 OH2 898 5.478 2.343 8.024 0.8633 -0.0289 -0.4138 13130TIP3 H1 899 5.473 2.376 8.114 0.9511 0.3819 -0.5565 13130TIP3 H2 900 5.568 2.360 7.997 0.4842 1.0809 -1.0339 13131TIP3 OH2 901 4.992 3.281 2.850 0.1016 0.2472 0.0685 13131TIP3 H1 902 4.988 3.231 2.769 0.6771 -0.4668 0.4689 13131TIP3 H2 903 4.913 3.255 2.898 1.5203 -2.0998 1.2879 13132TIP3 OH2 904 2.075 4.484 1.830 0.0140 0.2235 0.3104 13132TIP3 H1 905 2.115 4.469 1.744 0.9098 -0.2167 0.7986 13132TIP3 H2 906 2.123 4.559 1.866 1.3625 -1.1355 1.4622 13133TIP3 OH2 907 6.174 8.937 8.204 0.6198 0.6960 0.0998 13133TIP3 H1 908 6.136 9.014 8.247 -2.0139 -1.6966 2.5245 13133TIP3 H2 909 6.266 8.938 8.230 0.0996 1.7968 2.0909 13134TIP3 OH2 910 1.175 0.237 9.082 0.2708 0.1379 -0.0559 13134TIP3 H1 911 1.213 0.249 9.169 0.0914 0.7441 -0.0567 13134TIP3 H2 912 1.229 0.171 9.041 -0.5936 -1.3337 1.0856 13135TIP3 OH2 913 8.292 9.684 6.913 -0.3238 -0.2482 -0.0532 13135TIP3 H1 914 8.386 9.695 6.902 -0.4366 -0.4161 -1.2411 13135TIP3 H2 915 8.253 9.754 6.861 -0.8650 -0.0876 0.5490 13136TIP3 OH2 916 2.183 0.192 10.240 -0.5976 0.6385 0.0071 13136TIP3 H1 917 2.107 0.137 10.223 0.4767 -1.1942 0.8164 13136TIP3 H2 918 2.200 0.237 10.157 -0.4035 -1.7238 -1.3154 13137TIP3 OH2 919 4.679 0.238 7.859 0.2120 0.3167 -0.1222 13137TIP3 H1 920 4.608 0.285 7.816 0.5270 0.9598 0.0460 13137TIP3 H2 921 4.635 0.179 7.921 -0.2199 -0.2240 -0.9224 13138TIP3 OH2 922 8.835 0.558 3.091 0.0751 -0.3151 0.5608 13138TIP3 H1 923 8.890 0.627 3.128 -0.5227 0.2204 0.4525 13138TIP3 H2 924 8.751 0.599 3.076 0.0176 -0.7869 -0.4954 13139TIP3 OH2 925 2.701 6.153 1.104 0.0508 -0.5870 0.5731 13139TIP3 H1 926 2.787 6.128 1.072 0.2602 0.6870 0.0895 13139TIP3 H2 927 2.717 6.186 1.192 -0.0660 -1.0839 0.7849 13140TIP3 OH2 928 1.399 2.103 8.464 0.5182 0.1858 -0.1645 13140TIP3 H1 929 1.444 2.173 8.512 1.5866 -1.7278 1.8012 13140TIP3 H2 930 1.320 2.087 8.515 -0.1325 0.4883 -1.0677 13141TIP3 OH2 931 0.459 11.792 10.707 0.6755 0.1863 0.2896 13141TIP3 H1 932 0.419 11.753 10.629 -0.3749 -0.2611 1.0404 13141TIP3 H2 933 0.403 11.867 10.728 1.1364 0.4927 0.4380 13142TIP3 OH2 934 2.428 1.622 0.506 -0.3793 -0.2242 0.4508 13142TIP3 H1 935 2.470 1.598 0.423 -1.7320 -1.0950 -0.0208 13142TIP3 H2 936 2.363 1.688 0.481 0.0321 0.4234 1.0306 13143TIP3 OH2 937 0.876 7.172 11.055 0.4926 0.1115 0.2616 13143TIP3 H1 938 0.927 7.252 11.064 0.9523 -0.3417 2.1061 13143TIP3 H2 939 0.916 7.110 0.048 -0.7858 -1.0289 0.0097 13144TIP3 OH2 940 11.289 7.581 2.481 -0.1082 0.0786 0.0961 13144TIP3 H1 941 11.224 7.648 2.502 -1.7522 -1.3894 -0.0676 13144TIP3 H2 942 11.326 7.609 2.397 -0.8942 0.6866 -0.0589 13145TIP3 OH2 943 8.046 5.899 2.260 -0.3458 -0.6414 -0.0598 13145TIP3 H1 944 7.995 5.979 2.276 -3.0171 -2.1588 -0.4033 13145TIP3 H2 945 8.077 5.908 2.170 -2.3942 -0.8341 -0.8306 13146TIP3 OH2 946 5.826 3.550 3.173 -0.4474 -0.4622 -0.1697 13146TIP3 H1 947 5.890 3.556 3.244 0.1265 0.7023 -0.7421 13146TIP3 H2 948 5.771 3.628 3.184 -2.0208 -1.6275 0.5162 13147TIP3 OH2 949 9.452 10.927 10.467 -0.0479 0.2015 0.0390 13147TIP3 H1 950 9.406 11.000 10.426 0.4418 1.3974 1.5009 13147TIP3 H2 951 9.407 10.917 10.552 0.8221 -0.2073 0.4595 13148TIP3 OH2 952 5.520 1.597 3.527 -0.2328 -0.4390 -0.4617 13148TIP3 H1 953 5.501 1.509 3.493 -1.5335 0.3401 -1.8702 13148TIP3 H2 954 5.579 1.635 3.463 1.0611 -0.5778 0.6197 13149TIP3 OH2 955 9.832 5.164 2.738 0.6075 -0.0351 -0.3462 13149TIP3 H1 956 9.904 5.102 2.746 1.7277 1.2296 -0.1915 13149TIP3 H2 957 9.762 5.127 2.791 0.7931 -1.7373 -1.2134 13150TIP3 OH2 958 11.195 10.310 3.594 0.0309 0.9418 0.1926 13150TIP3 H1 959 11.268 10.258 3.561 -0.4024 1.3788 -1.5232 13150TIP3 H2 960 11.213 10.320 3.688 1.5078 -0.0026 0.0332 13151TIP3 OH2 961 5.431 4.947 1.738 -0.1956 0.3195 0.1881 13151TIP3 H1 962 5.484 4.894 1.797 0.0216 0.4791 0.1394 13151TIP3 H2 963 5.491 5.014 1.705 0.1098 -0.7396 -1.4859 13152TIP3 OH2 964 8.711 4.855 10.984 0.0101 -0.1939 -0.5642 13152TIP3 H1 965 8.640 4.804 11.024 0.7676 -0.5112 0.4073 13152TIP3 H2 966 8.728 4.925 11.048 0.7367 -0.2707 -0.6666 13153TIP3 OH2 967 1.638 10.440 0.618 -0.3927 0.0739 -0.2603 13153TIP3 H1 968 1.715 10.476 0.663 -0.4855 -0.4481 0.3276 13153TIP3 H2 969 1.673 10.404 0.536 0.1212 -0.8169 0.3324 13154TIP3 OH2 970 7.992 2.616 10.764 0.4895 0.1531 -0.4321 13154TIP3 H1 971 8.072 2.571 10.736 1.6958 2.1694 -0.4488 13154TIP3 H2 972 7.972 2.675 10.692 -0.9033 -0.1369 -0.3037 13155TIP3 OH2 973 11.952 7.963 2.369 0.5360 0.0720 -0.3632 13155TIP3 H1 974 11.939 7.868 2.368 -1.8499 0.3307 -1.5628 13155TIP3 H2 975 11.985 7.984 2.282 1.1844 0.3450 -0.0569 13156TIP3 OH2 976 0.393 1.333 3.937 0.1088 0.5594 0.0677 13156TIP3 H1 977 0.487 1.344 3.923 0.1104 1.2450 0.5627 13156TIP3 H2 978 0.353 1.369 3.858 0.2457 0.6616 0.0435 13157TIP3 OH2 979 0.032 2.025 10.846 -0.4649 -0.1411 -0.1605 13157TIP3 H1 980 0.069 1.939 10.862 0.1125 -0.0617 -0.9908 13157TIP3 H2 981 12.121 2.009 10.794 -0.7258 -0.2095 0.2556 13158TIP3 OH2 982 11.257 7.291 1.456 0.1691 0.2291 0.1496 13158TIP3 H1 983 11.193 7.251 1.397 -1.1015 -0.2090 1.7611 13158TIP3 H2 984 11.209 7.360 1.502 1.5838 1.7299 -0.5066 13159TIP3 OH2 985 3.531 1.953 2.943 0.1583 0.1980 0.0274 13159TIP3 H1 986 3.544 1.865 2.978 -0.4997 0.5538 1.2523 13159TIP3 H2 987 3.601 2.005 2.982 -0.1950 0.4644 0.3206 13160TIP3 OH2 988 0.345 9.683 8.714 0.0863 0.0600 0.0472 13160TIP3 H1 989 0.409 9.612 8.711 -0.3338 -0.3000 -1.1192 13160TIP3 H2 990 0.276 9.651 8.772 -0.0532 -0.4620 -0.3932 13161TIP3 OH2 991 4.974 12.131 8.888 0.0961 -0.0690 0.3512 13161TIP3 H1 992 5.055 12.166 8.924 0.1795 0.4398 -0.3102 13161TIP3 H2 993 4.905 12.167 8.943 0.1781 1.2231 -0.3559 13162TIP3 OH2 994 3.063 2.340 9.797 -0.5531 -0.2713 -0.4723 13162TIP3 H1 995 2.990 2.390 9.833 -1.2304 -1.3250 -0.3317 13162TIP3 H2 996 3.137 2.360 9.854 -1.1627 -0.4976 0.4253 13163TIP3 OH2 997 7.199 5.022 1.193 -0.9405 -0.7823 0.0494 13163TIP3 H1 998 7.201 5.004 1.287 0.1972 -0.8400 0.0261 13163TIP3 H2 999 7.242 4.946 1.154 0.3129 0.0994 -0.3609 13164TIP3 OH2 1000 4.267 4.522 10.339 -0.7209 -0.8547 -0.2487 13164TIP3 H1 1001 4.335 4.457 10.355 -0.4537 -0.6000 -0.3489 13164TIP3 H2 1002 4.313 4.606 10.339 -0.8842 -0.7491 -1.2333 13165TIP3 OH2 1003 11.079 9.358 1.565 -0.2136 -0.0383 1.0744 13165TIP3 H1 1004 11.004 9.416 1.550 0.1445 0.7778 2.3411 13165TIP3 H2 1005 11.139 9.377 1.494 -0.2578 0.8831 1.2793 13166TIP3 OH2 1006 10.183 7.436 10.942 -0.1789 -0.0545 -0.1854 13166TIP3 H1 1007 10.271 7.401 10.956 -0.0775 0.2215 -0.1185 13166TIP3 H2 1008 10.126 7.359 10.938 -0.0043 -0.2097 0.2717 13167TIP3 OH2 1009 0.123 2.936 7.441 0.0824 -0.5860 -0.7279 13167TIP3 H1 1010 0.105 2.888 7.361 -0.1199 -0.3290 -0.8387 13167TIP3 H2 1011 0.074 3.018 7.431 2.0845 0.5850 -1.4758 13168TIP3 OH2 1012 11.711 1.689 1.388 -0.0975 0.0006 -0.2602 13168TIP3 H1 1013 11.770 1.757 1.422 -0.3069 -0.4298 1.0460 13168TIP3 H2 1014 11.721 1.693 1.293 1.5666 0.3603 -0.0968 13169TIP3 OH2 1015 10.017 6.390 10.814 -0.5172 -0.0287 0.4810 13169TIP3 H1 1016 10.044 6.320 10.874 0.8444 -0.1175 -0.1817 13169TIP3 H2 1017 9.923 6.401 10.830 -0.4819 -1.0677 1.5587 13170TIP3 OH2 1018 3.723 10.702 10.412 -0.8844 0.3325 0.5721 13170TIP3 H1 1019 3.750 10.792 10.429 0.1956 0.1926 -0.2834 13170TIP3 H2 1020 3.781 10.649 10.467 -0.9463 0.1192 0.4298 13171TIP3 OH2 1021 5.402 10.298 1.196 -0.1998 -0.8375 0.3716 13171TIP3 H1 1022 5.331 10.335 1.145 -0.1488 -0.2247 0.7359 13171TIP3 H2 1023 5.434 10.224 1.143 0.4468 0.3205 -0.9367 13172TIP3 OH2 1024 5.121 0.353 8.722 0.1127 0.1006 0.1799 13172TIP3 H1 1025 5.086 0.361 8.633 0.0515 0.8551 0.2619 13172TIP3 H2 1026 5.044 0.329 8.775 0.4665 -2.1143 -0.2112 13173TIP3 OH2 1027 5.775 5.835 1.773 -0.0007 -0.2366 -0.0485 13173TIP3 H1 1028 5.811 5.868 1.855 0.1745 -1.7170 0.5032 13173TIP3 H2 1029 5.708 5.773 1.800 0.2612 -0.9604 -1.0159 13174TIP3 OH2 1030 3.102 1.735 7.849 0.4720 0.2281 0.4196 13174TIP3 H1 1031 3.067 1.694 7.929 -0.6002 -0.9931 -0.6302 13174TIP3 H2 1032 3.025 1.745 7.792 1.1736 1.3278 -0.3592 13175TIP3 OH2 1033 6.770 7.629 9.213 0.1350 0.2727 0.0995 13175TIP3 H1 1034 6.818 7.622 9.295 -0.2724 0.4411 0.3569 13175TIP3 H2 1035 6.710 7.554 9.214 -1.1138 1.2562 0.7843 13176TIP3 OH2 1036 6.469 4.743 10.565 -0.9285 0.0951 0.1544 13176TIP3 H1 1037 6.394 4.793 10.598 -1.4351 -1.4220 1.4405 13176TIP3 H2 1038 6.541 4.767 10.623 -1.1835 -0.6527 0.8027 13177TIP3 OH2 1039 10.329 1.085 9.298 0.3247 0.3863 -0.2586 13177TIP3 H1 1040 10.284 1.160 9.335 -1.1617 -0.0561 -1.0974 13177TIP3 H2 1041 10.381 1.050 9.370 -0.3405 1.1752 0.6232 13178TIP3 OH2 1042 5.125 4.411 0.873 0.4615 -0.2034 -0.0158 13178TIP3 H1 1043 5.191 4.433 0.938 1.2524 -0.3151 -0.7688 13178TIP3 H2 1044 5.162 4.441 0.790 -1.0060 0.9489 -0.2875 13179TIP3 OH2 1045 8.330 4.979 11.029 0.0923 -0.2312 0.2998 13179TIP3 H1 1046 8.263 4.911 11.031 1.0960 -1.2423 0.9469 13179TIP3 H2 1047 8.411 4.932 11.006 0.7371 0.8010 0.3958 13180TIP3 OH2 1048 4.951 3.122 0.884 -0.0168 -0.1300 0.6687 13180TIP3 H1 1049 4.910 3.113 0.798 0.3948 0.7459 0.3757 13180TIP3 H2 1050 5.028 3.175 0.869 -0.3087 0.6232 1.6934 13181TIP3 OH2 1051 3.356 1.308 0.049 -0.0033 -0.1637 -0.2804 13181TIP3 H1 1052 3.409 1.300 0.128 1.5527 0.3563 -1.2236 13181TIP3 H2 1053 3.382 1.232 11.064 0.3979 0.5103 -1.0728 13182TIP3 OH2 1054 11.700 1.715 1.103 0.1456 0.3088 -0.0440 13182TIP3 H1 1055 11.784 1.761 1.099 0.5075 -0.4006 -1.1351 13182TIP3 H2 1056 11.657 1.737 1.020 -0.9401 0.9799 0.6625 13183TIP3 OH2 1057 1.980 8.133 0.101 0.7109 0.2961 0.1577 13183TIP3 H1 1058 1.952 8.122 0.010 0.9453 -1.7510 0.2739 13183TIP3 H2 1059 2.062 8.084 0.107 1.4806 1.6263 1.1461 13184TIP3 OH2 1060 9.904 0.427 2.136 0.1324 0.0359 0.5545 13184TIP3 H1 1061 9.831 0.479 2.102 0.1356 -0.3920 -0.1322 13184TIP3 H2 1062 9.982 0.473 2.106 0.1363 -0.1859 0.2180 13185TIP3 OH2 1063 10.781 7.746 2.640 -0.3502 0.9815 -0.3827 13185TIP3 H1 1064 10.755 7.661 2.675 -0.1246 1.1299 0.1514 13185TIP3 H2 1065 10.710 7.770 2.580 -0.0174 0.0423 -1.1750 13186TIP3 OH2 1066 8.134 1.111 3.310 -0.1072 -0.2679 0.3521 13186TIP3 H1 1067 8.046 1.084 3.285 -0.4727 -0.0651 1.3916 13186TIP3 H2 1068 8.157 1.180 3.247 -1.1721 0.5304 0.8126 13187TIP3 OH2 1069 1.510 7.549 7.333 -0.2645 -0.2305 0.5775 13187TIP3 H1 1070 1.565 7.531 7.256 0.9293 -0.3148 1.4227 13187TIP3 H2 1071 1.503 7.464 7.378 -0.2677 -0.0097 0.9980 13188TIP3 OH2 1072 8.802 10.730 8.367 -0.1966 0.1663 0.2834 13188TIP3 H1 1073 8.743 10.735 8.292 -0.4869 -1.7466 0.3337 13188TIP3 H2 1074 8.744 10.728 8.443 -0.0691 -0.9294 0.3734 13189TIP3 OH2 1075 6.517 2.609 10.569 0.2494 0.3746 0.3141 13189TIP3 H1 1076 6.465 2.656 10.635 -0.6876 0.8232 -0.7149 13189TIP3 H2 1077 6.605 2.648 10.576 0.4136 -0.2194 1.9033 13190TIP3 OH2 1078 8.074 5.332 2.082 0.3887 0.2087 0.3747 13190TIP3 H1 1079 8.035 5.418 2.097 0.4097 0.1983 0.4894 13190TIP3 H2 1080 8.001 5.277 2.053 0.4886 0.4253 -0.3196 13191TIP3 OH2 1081 9.395 10.570 7.415 0.3218 -0.0302 -0.0299 13191TIP3 H1 1082 9.476 10.555 7.365 0.2276 0.1946 -0.2531 13191TIP3 H2 1083 9.404 10.659 7.449 0.9731 -0.6258 1.4695 13192TIP3 OH2 1084 8.327 10.459 2.908 -0.3784 -0.6529 0.3849 13192TIP3 H1 1085 8.357 10.370 2.889 1.3015 -0.1135 0.3672 13192TIP3 H2 1086 8.364 10.479 2.994 -0.9593 -0.0655 0.4996 13193TIP3 OH2 1087 5.603 7.244 9.592 0.0300 0.1706 0.2199 13193TIP3 H1 1088 5.634 7.262 9.681 2.1915 -1.0480 -0.2306 13193TIP3 H2 1089 5.628 7.322 9.542 0.2672 0.1776 0.3469 13194TIP3 OH2 1090 9.207 8.195 9.327 -0.1525 0.5962 0.1516 13194TIP3 H1 1091 9.181 8.284 9.304 -1.9649 0.1666 0.3519 13194TIP3 H2 1092 9.195 8.191 9.422 0.0954 0.1953 0.1680 13195TIP3 OH2 1093 3.442 8.499 8.900 0.0418 0.6380 0.3553 13195TIP3 H1 1094 3.456 8.524 8.992 2.4803 -0.5741 0.3872 13195TIP3 H2 1095 3.419 8.406 8.904 0.3564 0.5312 -0.2617 13196TIP3 OH2 1096 7.594 6.257 2.334 0.4385 0.2169 -0.0126 13196TIP3 H1 1097 7.637 6.340 2.351 -0.4496 0.5272 0.8539 13196TIP3 H2 1098 7.574 6.258 2.240 0.3691 1.0201 0.0067 13197TIP3 OH2 1099 7.067 2.281 9.918 0.3280 -0.2719 0.0069 13197TIP3 H1 1100 6.994 2.260 9.859 0.7143 -0.8969 -0.2573 13197TIP3 H2 1101 7.134 2.217 9.897 0.4351 -0.5803 1.2059 13198TIP3 OH2 1102 3.392 11.666 1.449 0.7408 -0.0924 0.3172 13198TIP3 H1 1103 3.403 11.689 1.541 3.0447 2.3702 -0.4418 13198TIP3 H2 1104 3.480 11.643 1.419 0.3491 0.6714 -1.6033 13199TIP3 OH2 1105 11.233 11.012 1.914 0.1849 0.0819 -0.4649 13199TIP3 H1 1106 11.152 10.962 1.918 0.1466 -0.0063 -1.8260 13199TIP3 H2 1107 11.261 11.005 1.823 1.6207 0.2798 -0.0708 13200TIP3 OH2 1108 8.985 10.859 8.213 0.2108 0.4324 -0.2411 13200TIP3 H1 1109 8.917 10.838 8.277 1.1744 -0.2113 0.6210 13200TIP3 H2 1110 9.036 10.928 8.254 2.6694 -2.0038 1.1518 13201TIP3 OH2 1111 8.569 4.005 0.669 -0.3921 -0.3736 -0.2002 13201TIP3 H1 1112 8.580 4.079 0.609 -1.7926 0.8482 0.9677 13201TIP3 H2 1113 8.658 3.976 0.688 0.1228 -0.2750 -2.1665 13202TIP3 OH2 1114 4.009 9.653 8.558 -0.3837 0.0229 -0.3109 13202TIP3 H1 1115 3.956 9.657 8.478 -0.1734 0.0114 -0.4490 13202TIP3 H2 1116 4.046 9.741 8.567 0.8479 -0.3952 -1.0740 13203TIP3 OH2 1117 4.925 11.711 0.041 -0.3510 0.3099 -0.1669 13203TIP3 H1 1118 4.976 11.759 11.043 -0.5213 0.9842 0.1848 13203TIP3 H2 1119 4.945 11.755 0.124 0.0659 -0.7032 0.2796 13204TIP3 OH2 1120 11.828 4.341 3.394 0.3348 -0.1573 -0.1227 13204TIP3 H1 1121 11.863 4.288 3.466 -0.0675 0.7070 0.7375 13204TIP3 H2 1122 11.734 4.344 3.410 0.4202 1.4222 0.3109 13205TIP3 OH2 1123 7.507 3.542 3.700 -0.1771 0.6968 0.1282 13205TIP3 H1 1124 7.572 3.557 3.632 1.1813 -2.1854 0.6465 13205TIP3 H2 1125 7.438 3.492 3.656 0.7675 -1.2897 0.7926 13206TIP3 OH2 1126 7.093 8.253 9.061 -0.2322 0.7040 0.2378 13206TIP3 H1 1127 7.058 8.338 9.032 -0.1543 0.3109 -1.0543 13206TIP3 H2 1128 7.070 8.192 8.991 -1.0244 -0.5487 1.5240 13207TIP3 OH2 1129 11.709 9.954 9.537 -0.4611 -0.0631 -1.1957 13207TIP3 H1 1130 11.623 9.994 9.545 -0.9561 -1.3193 0.1204 13207TIP3 H2 1131 11.737 9.938 9.627 0.3470 -1.3106 -1.6417 13208TIP3 OH2 1132 6.069 9.789 2.757 0.2074 0.7649 -0.5296 13208TIP3 H1 1133 6.077 9.810 2.663 -0.5798 0.2371 -0.7258 13208TIP3 H2 1134 5.979 9.757 2.766 0.8955 -1.1499 0.0111 13209TIP3 OH2 1135 6.495 10.346 9.207 -0.3311 0.0849 0.2003 13209TIP3 H1 1136 6.487 10.256 9.177 -0.6864 -0.3476 1.5340 13209TIP3 H2 1137 6.443 10.397 9.144 -0.4931 -0.6821 -0.3020 13210TIP3 OH2 1138 3.175 6.859 8.625 -0.3600 0.5155 -0.0564 13210TIP3 H1 1139 3.158 6.785 8.683 -1.1476 1.2623 0.7036 13210TIP3 H2 1140 3.265 6.885 8.645 -0.6123 0.7453 0.8352 13211TIP3 OH2 1141 5.948 7.633 0.944 0.1564 0.4248 -0.6036 13211TIP3 H1 1142 6.040 7.648 0.966 -0.0187 0.9184 -0.2009 13211TIP3 H2 1143 5.900 7.698 0.995 -0.5434 -0.8093 0.3884 13212TIP3 OH2 1144 8.504 7.661 2.393 -0.5134 0.2325 -0.0701 13212TIP3 H1 1145 8.491 7.609 2.472 1.0884 1.0688 0.7997 13212TIP3 H2 1146 8.537 7.598 2.329 0.2838 -0.0806 0.6184 13213TIP3 OH2 1147 3.985 3.466 1.889 0.3601 -0.0380 0.0548 13213TIP3 H1 1148 4.058 3.471 1.951 0.5419 1.3958 -0.2471 13213TIP3 H2 1149 3.921 3.410 1.932 1.7664 -1.6332 0.1793 13214TIP3 OH2 1150 6.719 5.572 9.614 -0.0693 -0.2601 0.1235 13214TIP3 H1 1151 6.741 5.493 9.663 0.5589 -0.5927 -0.6784 13214TIP3 H2 1152 6.802 5.602 9.577 -0.5065 0.0393 -0.6440 13215TIP3 OH2 1153 10.189 0.809 8.950 -0.1682 0.2772 -0.0464 13215TIP3 H1 1154 10.176 0.841 9.040 -1.7854 -0.2353 -0.0644 13215TIP3 H2 1155 10.105 0.770 8.926 -0.7015 2.7528 -2.7743 13216TIP3 OH2 1156 11.975 11.152 0.013 -0.3077 -0.3257 0.2234 13216TIP3 H1 1157 12.050 11.094 0.024 0.4988 0.9051 1.6155 13216TIP3 H2 1158 11.994 11.201 11.001 0.2276 -0.2585 0.3866 13217TIP3 OH2 1159 10.202 11.526 9.688 -0.0310 -0.5867 0.1984 13217TIP3 H1 1160 10.233 11.580 9.615 -1.7599 -0.5608 -0.5666 13217TIP3 H2 1161 10.178 11.443 9.649 -1.4815 -0.3936 0.6069 13218TIP3 OH2 1162 6.983 7.655 0.691 -0.1032 0.0289 -0.1163 13218TIP3 H1 1163 6.943 7.722 0.634 0.2833 -1.6030 -2.4800 13218TIP3 H2 1164 7.030 7.598 0.630 3.7315 0.3440 2.2420 13219TIP3 OH2 1165 5.228 3.773 9.862 -0.3103 -0.8131 -0.8257 13219TIP3 H1 1166 5.232 3.706 9.931 -0.1026 -2.0636 -1.9923 13219TIP3 H2 1167 5.314 3.769 9.820 0.3915 1.5593 0.2538 13220TIP3 OH2 1168 0.481 9.438 8.331 -0.4272 0.0927 0.5606 13220TIP3 H1 1169 0.420 9.364 8.336 -1.0765 0.5573 -0.1844 13220TIP3 H2 1170 0.425 9.515 8.319 0.1902 0.8232 2.0440 13221TIP3 OH2 1171 9.732 11.749 1.212 -0.3369 0.0799 0.5409 13221TIP3 H1 1172 9.803 11.689 1.236 -1.3141 -1.0753 0.6117 13221TIP3 H2 1173 9.703 11.718 1.126 -1.6788 -0.3403 1.1261 13222TIP3 OH2 1174 5.432 7.111 1.420 -0.4782 0.3245 0.0505 13222TIP3 H1 1175 5.506 7.144 1.369 -0.3923 1.2278 0.7342 13222TIP3 H2 1176 5.458 7.124 1.511 -1.1637 -0.0677 0.3107 13223TIP3 OH2 1177 10.269 6.041 8.076 -0.2461 -0.4127 -0.0340 13223TIP3 H1 1178 10.344 6.099 8.087 0.8548 -1.8810 0.4297 13223TIP3 H2 1179 10.276 6.009 7.986 0.2488 -1.2980 0.3117 13224TIP3 OH2 1180 7.777 11.068 1.055 -0.1817 0.1279 0.2301 13224TIP3 H1 1181 7.813 10.989 1.096 0.2961 0.0120 -0.3903 13224TIP3 H2 1182 7.799 11.059 0.962 -1.5527 0.2169 -0.1228 13225TIP3 OH2 1183 7.149 0.881 10.534 0.6279 0.3405 0.0353 13225TIP3 H1 1184 7.140 0.963 10.485 1.5930 -0.6021 -1.8400 13225TIP3 H2 1185 7.231 0.843 10.502 -0.7608 -2.3052 -0.6557 13226TIP3 OH2 1186 2.556 7.669 2.683 0.3684 0.1548 0.3155 13226TIP3 H1 1187 2.569 7.756 2.721 -1.7741 0.9288 -0.5687 13226TIP3 H2 1188 2.501 7.623 2.745 -0.2565 0.2073 -0.1826 13227TIP3 OH2 1189 3.378 3.743 0.019 0.0413 0.0358 0.8108 13227TIP3 H1 1190 3.302 3.781 11.045 0.3411 -0.9598 -0.7496 13227TIP3 H2 1191 3.348 3.658 0.053 -0.1081 0.6739 2.3524 13228TIP3 OH2 1192 1.069 3.446 9.746 -0.2718 0.2942 0.3282 13228TIP3 H1 1193 1.070 3.374 9.684 -1.2274 -1.4447 2.2106 13228TIP3 H2 1194 1.142 3.502 9.720 1.5439 -2.2004 -0.2575 13229TIP3 OH2 1195 7.499 7.449 8.148 0.1759 -0.8086 -0.1233 13229TIP3 H1 1196 7.463 7.390 8.215 1.3477 -0.2323 1.0636 13229TIP3 H2 1197 7.593 7.429 8.147 0.2968 -0.2220 -1.0169 13230TIP3 OH2 1198 9.015 10.954 0.253 0.2088 -0.5030 0.1342 13230TIP3 H1 1199 9.055 11.041 0.253 -0.3203 -0.2374 -1.2983 13230TIP3 H2 1200 8.968 10.950 0.337 2.4888 -0.5179 1.4816 13231TIP3 OH2 1201 10.916 0.053 9.655 -0.2452 0.0534 0.5902 13231TIP3 H1 1202 10.844 0.019 9.708 -0.3244 -0.7233 0.0024 13231TIP3 H2 1203 10.904 0.148 9.657 -1.1497 -0.0549 0.6805 13232TIP3 OH2 1204 4.022 10.226 9.095 0.1305 0.9652 0.2397 13232TIP3 H1 1205 4.006 10.159 9.028 2.0244 0.9562 -0.2560 13232TIP3 H2 1206 3.942 10.279 9.095 -0.6544 -0.1720 -0.6870 13233TIP3 OH2 1207 7.545 8.529 0.569 0.9612 0.4395 -0.0060 13233TIP3 H1 1208 7.568 8.577 0.648 0.4374 -2.9671 2.4767 13233TIP3 H2 1209 7.516 8.443 0.601 0.6344 -1.1319 -3.9284 13234TIP3 OH2 1210 7.324 7.385 3.694 -0.1120 -0.0321 0.4824 13234TIP3 H1 1211 7.331 7.418 3.605 -1.8241 1.4510 0.8492 13234TIP3 H2 1212 7.346 7.460 3.750 0.9159 -0.9309 1.3415 13235TIP3 OH2 1213 3.072 0.072 8.422 0.4258 0.1978 0.5213 13235TIP3 H1 1214 3.142 0.118 8.469 -0.0673 -0.3125 1.8217 13235TIP3 H2 1215 3.032 0.138 8.366 1.0554 0.8382 0.8183 13236TIP3 OH2 1216 12.062 7.396 3.368 -0.2232 0.3830 -0.0140 13236TIP3 H1 1217 12.068 7.456 3.294 -1.6552 -1.2696 -1.5603 13236TIP3 H2 1218 12.091 7.448 3.443 1.5285 2.0446 -1.7298 13237TIP3 OH2 1219 0.009 6.667 0.792 -0.1407 0.4135 -0.1872 13237TIP3 H1 1220 0.043 6.745 0.748 -0.9802 0.1190 -1.4170 13237TIP3 H2 1221 12.089 6.655 0.755 -0.6176 -0.2386 1.1102 13238TIP3 OH2 1222 10.724 9.454 7.424 -0.3250 -0.4748 0.7652 13238TIP3 H1 1223 10.682 9.380 7.381 -0.1459 -0.3923 0.4353 13238TIP3 H2 1224 10.652 9.510 7.451 -0.4398 -0.4190 0.3589 13239TIP3 OH2 1225 4.791 2.660 1.619 0.2646 0.2280 -0.1668 13239TIP3 H1 1226 4.856 2.729 1.611 -0.1759 0.4176 -3.0121 13239TIP3 H2 1227 4.710 2.698 1.583 -0.3897 -1.2263 -0.3195 13240TIP3 OH2 1228 6.448 0.572 9.657 -0.2349 0.0018 -0.6320 13240TIP3 H1 1229 6.356 0.579 9.681 -0.3010 -1.6987 -0.2955 13240TIP3 H2 1230 6.479 0.663 9.654 -1.5558 0.5206 0.6419 13241TIP3 OH2 1231 3.915 3.122 10.428 -0.3752 0.3957 0.7252 13241TIP3 H1 1232 3.918 3.128 10.523 -0.4208 -2.9597 1.0726 13241TIP3 H2 1233 3.993 3.169 10.398 -1.1045 2.7107 2.2592 13242TIP3 OH2 1234 10.991 2.120 0.465 0.2011 0.3361 -0.3265 13242TIP3 H1 1235 11.009 2.137 0.557 -0.5764 -1.6778 0.2547 13242TIP3 H2 1236 10.959 2.204 0.431 0.3838 1.0862 1.2640 13243TIP3 OH2 1237 4.236 9.025 3.593 0.0123 -0.1358 0.4450 13243TIP3 H1 1238 4.279 9.098 3.637 0.0403 -0.4999 1.0273 13243TIP3 H2 1239 4.274 9.026 3.505 -0.0887 0.6334 0.4003 13244TIP3 OH2 1240 11.349 1.981 0.953 0.1688 -0.1952 0.2577 13244TIP3 H1 1241 11.338 1.994 1.047 2.1114 -1.6819 0.7676 13244TIP3 H2 1242 11.400 2.057 0.924 0.9298 -0.5106 0.7422 13245TIP3 OH2 1243 9.719 2.451 1.596 0.3678 0.3209 -0.2391 13245TIP3 H1 1244 9.684 2.474 1.682 0.5247 1.1507 -0.3873 13245TIP3 H2 1245 9.723 2.534 1.549 2.3179 0.2305 -0.3128 13246TIP3 OH2 1246 0.605 12.080 2.825 0.3298 0.7454 -0.0420 13246TIP3 H1 1247 0.614 12.069 2.731 0.6322 0.1238 0.0536 13246TIP3 H2 1248 0.626 0.004 2.841 -1.8325 1.4391 -0.8337 13247TIP3 OH2 1249 8.552 5.617 8.117 -0.1003 0.2054 -0.7201 13247TIP3 H1 1250 8.601 5.586 8.193 -0.9813 -0.7660 -0.5272 13247TIP3 H2 1251 8.493 5.684 8.152 2.0189 2.4768 -1.1867 13248TIP3 OH2 1252 2.901 7.308 1.274 0.2322 -0.3828 -0.0659 13248TIP3 H1 1253 2.930 7.347 1.191 -1.2164 -1.1495 -0.9806 13248TIP3 H2 1254 2.806 7.297 1.263 -0.1344 0.2394 2.0164 13249TIP3 OH2 1255 4.308 4.162 0.575 -0.4611 0.1170 -0.2305 13249TIP3 H1 1256 4.324 4.141 0.483 -0.2489 -0.7466 -0.0062 13249TIP3 H2 1257 4.339 4.252 0.585 1.1322 -0.3594 -0.6086 13250TIP3 OH2 1258 0.565 8.573 11.009 0.1249 0.7198 -0.2000 13250TIP3 H1 1259 0.522 8.567 10.924 1.2171 1.2878 -0.8175 13250TIP3 H2 1260 0.627 8.500 11.010 -1.3244 -0.5417 0.9858 13251TIP3 OH2 1261 11.435 9.573 9.133 -0.1548 -0.7045 0.3549 13251TIP3 H1 1262 11.492 9.647 9.113 0.7127 -1.1801 0.9800 13251TIP3 H2 1263 11.405 9.541 9.048 -0.9323 0.6563 0.1006 13252TIP3 OH2 1264 9.590 11.279 8.694 0.4767 0.0974 0.4343 13252TIP3 H1 1265 9.551 11.245 8.775 -1.1497 0.8870 0.0225 13252TIP3 H2 1266 9.600 11.373 8.709 1.0023 0.1162 0.0239 13253TIP3 OH2 1267 6.843 3.933 1.827 -0.8258 0.5340 0.6381 13253TIP3 H1 1268 6.839 3.855 1.883 -0.1603 -0.5067 -0.7165 13253TIP3 H2 1269 6.789 3.911 1.751 3.2284 -0.7801 -2.2532 13254TIP3 OH2 1270 11.215 7.015 2.361 0.0505 -0.1594 -0.0308 13254TIP3 H1 1271 11.127 6.985 2.337 -0.4910 -0.5247 2.1790 13254TIP3 H2 1272 11.206 7.043 2.452 2.1702 0.0488 0.1498 13255TIP3 OH2 1273 8.511 7.168 10.806 0.4304 -0.3506 0.0696 13255TIP3 H1 1274 8.524 7.260 10.785 -0.7419 -0.4304 -1.1123 13255TIP3 H2 1275 8.492 7.167 10.899 -0.6978 0.7308 -0.1367 13256TIP3 OH2 1276 2.999 11.285 2.104 0.0691 -0.4710 0.5577 13256TIP3 H1 1277 2.960 11.255 2.022 -0.1299 -1.4712 1.0030 13256TIP3 H2 1278 2.944 11.358 2.132 1.2435 1.1514 -1.1430 13257TIP3 OH2 1279 7.777 0.275 2.293 -0.6917 0.4490 0.1869 13257TIP3 H1 1280 7.758 0.191 2.335 -0.0756 -0.9451 -2.1214 13257TIP3 H2 1281 7.694 0.302 2.254 -0.8410 0.8472 0.7596 13258TIP3 OH2 1282 7.235 2.196 3.816 0.0285 0.8008 -0.3131 13258TIP3 H1 1283 7.284 2.277 3.830 -0.2605 0.8272 0.6342 13258TIP3 H2 1284 7.277 2.133 3.875 -0.0973 0.4074 -0.6412 13259TIP3 OH2 1285 10.582 4.202 1.201 0.2776 -0.0665 -0.3209 13259TIP3 H1 1286 10.521 4.128 1.195 0.1963 -0.0823 0.5557 13259TIP3 H2 1287 10.591 4.232 1.111 2.4930 -2.8637 -1.1784 13260TIP3 OH2 1288 3.575 11.703 3.298 0.3212 0.5687 0.2080 13260TIP3 H1 1289 3.542 11.762 3.230 0.5108 0.9084 0.4055 13260TIP3 H2 1290 3.531 11.732 3.378 -1.2698 -0.9597 -0.0609 13261TIP3 OH2 1291 9.098 5.152 2.751 -0.4471 0.0256 -0.2304 13261TIP3 H1 1292 9.084 5.247 2.749 0.7302 0.2468 0.5958 13261TIP3 H2 1293 9.025 5.118 2.803 -1.2005 0.3902 -1.0181 13262TIP3 OH2 1294 0.338 10.036 2.949 0.6160 0.0713 -0.0367 13262TIP3 H1 1295 0.407 10.093 2.983 0.5186 0.8611 -1.1310 13262TIP3 H2 1296 0.275 10.028 3.021 1.0758 0.6106 0.4266 13263TIP3 OH2 1297 6.250 10.545 8.345 -0.7407 0.3153 0.3538 13263TIP3 H1 1298 6.235 10.591 8.263 -2.7539 1.1820 1.1497 13263TIP3 H2 1299 6.288 10.611 8.403 1.4969 -0.5112 -0.0598 13264TIP3 OH2 1300 5.419 2.055 3.792 -0.0347 0.2407 -0.6904 13264TIP3 H1 1301 5.466 2.063 3.875 -0.6769 -0.2659 -0.2649 13264TIP3 H2 1302 5.485 2.075 3.725 0.5736 0.3424 -0.0753 13265TIP3 OH2 1303 9.002 2.805 7.860 -0.0795 -0.2576 0.5405 13265TIP3 H1 1304 8.933 2.741 7.877 -1.4861 1.5248 1.9314 13265TIP3 H2 1305 9.069 2.785 7.925 0.3515 -1.4330 -0.2337 13266TIP3 OH2 1306 3.383 8.036 3.105 -0.4528 -0.1954 0.5949 13266TIP3 H1 1307 3.330 8.083 3.041 -1.6972 -0.9557 1.0532 13266TIP3 H2 1308 3.432 8.105 3.150 0.6601 0.3370 -1.3142 13267TIP3 OH2 1309 10.113 0.492 0.206 0.5329 -0.5227 0.0200 13267TIP3 H1 1310 10.036 0.472 0.260 0.4049 0.7166 0.3331 13267TIP3 H2 1311 10.116 0.588 0.204 0.3064 -0.5138 -2.5154 13268TIP3 OH2 1312 3.630 2.700 0.894 0.2432 -0.4630 0.1813 13268TIP3 H1 1313 3.636 2.647 0.973 0.5292 -1.0502 -0.2269 13268TIP3 H2 1314 3.538 2.694 0.867 0.3860 -1.2274 -0.1737 13269TIP3 OH2 1315 4.400 0.401 10.151 0.1176 0.4891 0.6461 13269TIP3 H1 1316 4.482 0.357 10.175 -0.0890 -2.0928 -2.5376 13269TIP3 H2 1317 4.425 0.460 10.079 -0.6033 0.6152 0.4900 13270TIP3 OH2 1318 8.996 4.940 9.576 -0.2969 -0.2198 0.3237 13270TIP3 H1 1319 9.025 5.001 9.644 -0.1462 0.7281 -0.5648 13270TIP3 H2 1320 9.074 4.890 9.554 1.1660 3.0281 -2.7997 13271TIP3 OH2 1321 5.101 7.036 8.814 0.3710 -0.7820 -0.3576 13271TIP3 H1 1322 5.142 6.953 8.839 1.5368 -0.4878 -1.1924 13271TIP3 H2 1323 5.154 7.103 8.857 -1.3419 -0.4696 1.3804 13272TIP3 OH2 1324 4.376 2.470 7.699 0.2627 -0.8529 -0.5227 13272TIP3 H1 1325 4.307 2.403 7.695 1.2779 -1.9226 -0.3964 13272TIP3 H2 1326 4.421 2.463 7.615 -0.3464 0.4973 -0.9950 13273TIP3 OH2 1327 10.000 11.785 1.869 0.2948 -0.4539 0.2041 13273TIP3 H1 1328 9.917 11.757 1.830 0.6185 0.6877 -1.4404 13273TIP3 H2 1329 9.985 11.876 1.894 0.4484 -0.8435 1.8284 13274TIP3 OH2 1330 8.726 10.413 3.137 -0.7207 0.5534 -1.0614 13274TIP3 H1 1331 8.672 10.390 3.212 -1.6727 0.4985 -1.7556 13274TIP3 H2 1332 8.810 10.371 3.155 -1.1503 -0.0273 -0.3542 13275TIP3 OH2 1333 8.969 0.554 8.539 -0.7399 -0.7478 -0.4883 13275TIP3 H1 1334 9.041 0.574 8.478 0.0367 -0.7206 0.4244 13275TIP3 H2 1335 8.992 0.470 8.577 -0.0885 0.2285 1.3793 13276TIP3 OH2 1336 8.089 0.108 8.551 0.4620 -0.9524 -0.1198 13276TIP3 H1 1337 8.084 0.141 8.641 -1.9398 0.6396 -0.7295 13276TIP3 H2 1338 8.147 0.170 8.507 0.4836 -0.8720 0.0190 13277TIP3 OH2 1339 6.435 8.613 1.552 0.1593 0.4339 0.2007 13277TIP3 H1 1340 6.346 8.629 1.519 0.1044 2.5692 1.1687 13277TIP3 H2 1341 6.436 8.655 1.638 2.2122 0.8224 0.0439 13278TIP3 OH2 1342 5.407 9.583 7.938 0.6206 0.0460 0.1743 13278TIP3 H1 1343 5.340 9.525 7.903 0.9053 -0.4690 0.4667 13278TIP3 H2 1344 5.381 9.671 7.908 0.3358 -0.2598 -0.4960 13279TIP3 OH2 1345 8.451 9.807 9.148 0.3739 -0.1939 0.0733 13279TIP3 H1 1346 8.412 9.757 9.220 -1.5051 -1.0734 -1.4476 13279TIP3 H2 1347 8.481 9.740 9.086 2.1851 0.5442 0.1149 13280TIP3 OH2 1348 2.992 10.192 1.902 0.0583 0.7375 0.2999 13280TIP3 H1 1349 3.017 10.189 1.995 0.7013 -1.0445 0.1100 13280TIP3 H2 1350 3.075 10.205 1.856 -0.3023 1.9957 -0.0499 13281TIP3 OH2 1351 7.231 7.331 10.278 0.3401 0.2821 0.3365 13281TIP3 H1 1352 7.312 7.282 10.295 1.9638 2.9862 0.8866 13281TIP3 H2 1353 7.163 7.264 10.281 2.5094 -2.1371 -0.2113 13282TIP3 OH2 1354 7.027 10.438 1.315 0.9564 -0.1708 -0.1543 13282TIP3 H1 1355 6.957 10.443 1.249 1.3866 0.8009 -0.5637 13282TIP3 H2 1356 7.088 10.374 1.281 1.1670 0.3145 -0.7016 13283TIP3 OH2 1357 8.637 2.765 10.437 0.1723 0.2565 -0.1271 13283TIP3 H1 1358 8.682 2.844 10.467 -0.6543 0.6138 0.2197 13283TIP3 H2 1359 8.635 2.773 10.342 0.3751 0.4977 -0.1124 13284TIP3 OH2 1360 2.441 8.575 8.979 -0.1006 0.3087 -0.1083 13284TIP3 H1 1361 2.443 8.544 9.069 0.8936 -1.8916 -0.8260 13284TIP3 H2 1362 2.371 8.524 8.937 0.8695 -0.2715 -1.0734 13285TIP3 OH2 1363 0.384 0.742 3.183 -0.3688 -0.1566 0.6889 13285TIP3 H1 1364 0.366 0.659 3.138 0.3781 -0.6226 1.2178 13285TIP3 H2 1365 0.425 0.716 3.265 -1.5372 0.6949 1.5715 13286TIP3 OH2 1366 7.505 6.590 4.128 -0.2555 -0.1003 0.3387 13286TIP3 H1 1367 7.597 6.565 4.139 0.7552 3.0395 -0.0658 13286TIP3 H2 1368 7.477 6.542 4.049 1.6875 0.3945 -0.7130 13287TIP3 OH2 1369 0.499 7.254 2.853 -0.3479 0.0952 0.2102 13287TIP3 H1 1370 0.557 7.179 2.841 1.1842 1.2753 0.0013 13287TIP3 H2 1371 0.545 7.327 2.812 -0.9560 1.5353 1.9705 13288TIP3 OH2 1372 6.851 4.489 1.284 0.3066 0.0418 0.1989 13288TIP3 H1 1373 6.804 4.439 1.351 1.7304 0.2489 1.3928 13288TIP3 H2 1374 6.826 4.580 1.300 -0.9169 -0.0780 -0.8658 13289TIP3 OH2 1375 0.628 3.416 9.268 0.2187 0.1163 0.0885 13289TIP3 H1 1376 0.543 3.438 9.228 -0.0648 0.4423 0.8438 13289TIP3 H2 1377 0.691 3.421 9.196 -0.5640 -1.2806 -0.7446 13290TIP3 OH2 1378 1.393 3.498 2.768 0.1186 0.6582 -0.0719 13290TIP3 H1 1379 1.311 3.540 2.743 0.2207 0.5045 -0.6745 13290TIP3 H2 1380 1.441 3.565 2.818 -0.2598 0.8308 0.0608 13291TIP3 OH2 1381 10.091 7.232 10.628 0.3235 0.0355 0.1404 13291TIP3 H1 1382 10.115 7.316 10.588 0.0295 1.0713 1.9984 13291TIP3 H2 1383 10.152 7.223 10.702 0.3956 -1.4495 -0.0774 13292TIP3 OH2 1384 10.236 1.213 10.028 -0.2623 -0.5564 -0.3400 13292TIP3 H1 1385 10.278 1.128 10.030 1.3725 0.2255 0.8221 13292TIP3 H2 1386 10.284 1.262 9.962 1.0447 0.4825 1.2907 13293TIP3 OH2 1387 9.660 7.659 10.430 -0.3926 -0.2596 -0.2853 13293TIP3 H1 1388 9.707 7.579 10.453 0.6758 0.8170 1.5190 13293TIP3 H2 1389 9.638 7.699 10.515 0.0005 1.8541 -1.1068 13294TIP3 OH2 1390 0.432 8.882 2.374 0.0534 0.0039 0.1495 13294TIP3 H1 1391 0.406 8.883 2.467 1.4070 -1.7326 0.5945 13294TIP3 H2 1392 0.350 8.893 2.326 -0.8246 -0.2174 1.5404 13295TIP3 OH2 1393 4.872 0.043 0.239 0.5081 -0.5261 0.1337 13295TIP3 H1 1394 4.910 12.167 0.163 1.0931 -0.4823 0.3975 13295TIP3 H2 1395 4.943 0.047 0.303 0.2070 0.0156 0.4416 13296TIP3 OH2 1396 8.850 6.910 9.643 -0.5900 -0.0392 -0.5495 13296TIP3 H1 1397 8.913 6.865 9.587 -1.3375 -1.3538 -0.3839 13296TIP3 H2 1398 8.861 7.002 9.623 -0.4829 -0.4355 -2.4892 13297TIP3 OH2 1399 7.724 1.501 10.455 -0.1233 0.0037 -0.1189 13297TIP3 H1 1400 7.645 1.449 10.447 -0.3787 0.2847 0.5242 13297TIP3 H2 1401 7.783 1.447 10.508 -0.3942 0.3556 0.5613 13298TIP3 OH2 1402 10.909 6.470 2.911 0.0933 0.1052 0.1593 13298TIP3 H1 1403 10.952 6.393 2.873 -2.4546 -0.1777 -2.5465 13298TIP3 H2 1404 10.839 6.492 2.848 -2.3688 1.7126 3.1679 13299TIP3 OH2 1405 0.564 11.240 2.330 0.2033 -0.4733 -0.1236 13299TIP3 H1 1406 0.603 11.240 2.243 2.5044 1.7269 0.7768 13299TIP3 H2 1407 0.482 11.192 2.320 0.4711 -0.4448 -3.4308 13300TIP3 OH2 1408 3.157 7.851 1.840 0.0393 0.3660 0.1882 13300TIP3 H1 1409 3.104 7.921 1.879 -1.2098 -0.4935 0.0755 13300TIP3 H2 1410 3.172 7.789 1.911 0.3540 0.2878 0.0555 13301TIP3 OH2 1411 8.762 5.102 2.519 -0.2700 -0.3251 -0.1387 13301TIP3 H1 1412 8.708 5.171 2.480 -1.2110 -0.4855 0.8256 13301TIP3 H2 1413 8.794 5.051 2.444 -1.6402 -0.3417 -0.7472 13302TIP3 OH2 1414 4.583 10.226 4.001 -0.0302 -0.3111 -0.8451 13302TIP3 H1 1415 4.666 10.264 3.973 0.1104 0.0329 0.0349 13302TIP3 H2 1416 4.570 10.259 4.090 -1.2666 -0.0982 -1.0893 13303TIP3 OH2 1417 3.972 4.516 2.108 0.3556 -0.9552 0.0203 13303TIP3 H1 1418 3.965 4.420 2.112 -0.5485 -0.9029 -0.0516 13303TIP3 H2 1419 3.881 4.546 2.108 0.6441 -0.0685 0.5219 13304TIP3 OH2 1420 0.699 0.475 10.875 0.2556 0.3775 -0.0887 13304TIP3 H1 1421 0.747 0.555 10.898 0.0708 0.1219 1.3153 13304TIP3 H2 1422 0.607 0.500 10.877 0.2161 0.2345 -0.0428 13305TIP3 OH2 1423 9.772 3.997 4.171 -0.3882 0.1416 -0.3880 13305TIP3 H1 1424 9.782 4.034 4.259 -0.2613 -0.1258 -0.2888 13305TIP3 H2 1425 9.684 4.022 4.145 -0.5813 -0.1403 -0.0120 13306TIP3 OH2 1426 9.781 12.078 6.739 0.0846 -0.5267 -0.3852 13306TIP3 H1 1427 9.816 12.094 6.827 -1.8324 0.3846 0.2880 13306TIP3 H2 1428 9.794 11.984 6.724 3.5978 -0.1107 -0.6510 13307TIP3 OH2 1429 5.044 6.722 2.560 0.0792 -0.0593 -0.1371 13307TIP3 H1 1430 5.054 6.731 2.465 -1.9557 -1.9985 -0.6270 13307TIP3 H2 1431 5.098 6.646 2.582 -0.4728 -0.4213 -0.0045 13308TIP3 OH2 1432 2.990 3.991 10.774 -0.2153 0.6742 0.1257 13308TIP3 H1 1433 2.981 3.942 10.692 -1.8771 1.2288 -0.0558 13308TIP3 H2 1434 3.007 4.081 10.746 -2.3066 1.1704 0.3011 13309TIP3 OH2 1435 7.599 2.271 0.385 -0.3134 -0.0444 -0.7358 13309TIP3 H1 1436 7.587 2.197 0.326 -0.9243 0.9555 -1.8962 13309TIP3 H2 1437 7.518 2.274 0.436 -0.0677 -0.4838 -0.3069 13310TIP3 OH2 1438 1.889 10.279 2.535 -0.1174 0.4228 0.5382 13310TIP3 H1 1439 1.920 10.368 2.516 1.5282 -0.3991 -0.9397 13310TIP3 H2 1440 1.880 10.276 2.630 0.5270 1.9513 0.6705 13311TIP3 OH2 1441 4.154 5.188 3.453 -0.8408 0.9392 0.4692 13311TIP3 H1 1442 4.246 5.184 3.479 -0.8606 1.1292 0.5740 13311TIP3 H2 1443 4.107 5.206 3.535 -1.1387 -0.8614 0.7187 13312TIP3 OH2 1444 7.861 10.628 8.473 0.2933 0.0030 -0.5986 13312TIP3 H1 1445 7.892 10.620 8.563 -1.1797 -0.6846 -0.1261 13312TIP3 H2 1446 7.805 10.552 8.459 1.9535 -0.9569 -2.7474 13313TIP3 OH2 1447 6.057 5.142 3.544 0.5515 -0.0708 0.5740 13313TIP3 H1 1448 6.096 5.145 3.457 0.4640 0.6254 0.5528 13313TIP3 H2 1449 6.132 5.146 3.604 0.5453 1.0075 0.5316 13314TIP3 OH2 1450 1.862 7.760 10.157 0.4257 -0.4181 0.1944 13314TIP3 H1 1451 1.905 7.725 10.079 1.2323 -1.8887 1.2314 13314TIP3 H2 1452 1.916 7.728 10.230 0.2606 1.7064 1.3281 13315TIP3 OH2 1453 5.468 9.919 8.170 -0.4853 0.2560 -0.0639 13315TIP3 H1 1454 5.507 10.000 8.203 -2.1178 1.4196 -0.8239 13315TIP3 H2 1455 5.381 9.917 8.209 -0.8939 -0.5209 -0.9714 13316TIP3 OH2 1456 8.665 11.950 1.003 0.1156 -0.0172 0.5199 13316TIP3 H1 1457 8.602 11.890 0.963 0.5293 0.4763 -0.9264 13316TIP3 H2 1458 8.714 11.987 0.929 1.2198 0.5951 1.5182 13317TIP3 OH2 1459 9.822 1.752 2.534 -0.4501 0.8424 -0.4732 13317TIP3 H1 1460 9.902 1.805 2.530 -0.5184 0.9899 0.0569 13317TIP3 H2 1461 9.852 1.666 2.561 -0.4162 0.7778 -0.7157 13318TIP3 OH2 1462 5.735 6.252 0.088 -0.4918 0.0083 -0.1049 13318TIP3 H1 1463 5.750 6.159 0.104 1.7132 0.3976 0.4470 13318TIP3 H2 1464 5.804 6.277 0.026 1.1388 1.9177 2.2834 13319TIP3 OH2 1465 9.757 5.694 0.722 -0.2411 -0.1621 0.1895 13319TIP3 H1 1466 9.838 5.722 0.681 -1.0064 -0.3000 -1.4824 13319TIP3 H2 1467 9.722 5.627 0.664 -1.8332 0.3041 0.5541 13320TIP3 OH2 1468 7.328 7.964 9.499 -0.0751 -0.0707 0.3042 13320TIP3 H1 1469 7.411 7.920 9.481 0.1955 -0.2235 1.8064 13320TIP3 H2 1470 7.321 7.966 9.595 -1.0323 1.3836 0.2510 13321TIP3 OH2 1471 3.404 3.079 2.619 0.2199 0.1509 -0.6091 13321TIP3 H1 1472 3.467 3.116 2.681 -1.5114 1.5466 0.3984 13321TIP3 H2 1473 3.354 3.154 2.588 -2.4260 -1.0862 0.3458 13322TIP3 OH2 1474 1.778 10.770 8.411 -0.6250 0.5837 -0.9995 13322TIP3 H1 1475 1.741 10.830 8.346 -2.0354 2.1143 1.1076 13322TIP3 H2 1476 1.702 10.729 8.452 0.0953 1.1662 1.0417 13323TIP3 OH2 1477 2.725 2.803 0.177 0.2955 0.7291 -0.2351 13323TIP3 H1 1478 2.797 2.775 0.121 0.5616 0.6040 0.1641 13323TIP3 H2 1479 2.752 2.777 0.265 1.0834 3.2139 0.3306 13324TIP3 OH2 1480 10.976 5.989 0.700 0.5277 -0.2322 0.0851 13324TIP3 H1 1481 11.068 5.964 0.709 0.6862 -0.0803 -0.9981 13324TIP3 H2 1482 10.935 5.959 0.782 1.5308 -0.2895 0.5863 13325TIP3 OH2 1483 5.497 1.724 2.636 0.2518 -0.2747 -0.7132 13325TIP3 H1 1484 5.494 1.819 2.642 -0.9414 -0.2516 -1.3858 13325TIP3 H2 1485 5.415 1.700 2.592 -0.8194 -1.7899 1.8289 13326TIP3 OH2 1486 3.297 7.668 7.730 -0.0638 0.2164 0.5308 13326TIP3 H1 1487 3.349 7.620 7.794 -0.5972 0.1881 0.9513 13326TIP3 H2 1488 3.312 7.623 7.647 0.6393 0.2560 0.6261 13327TIP3 OH2 1489 0.349 4.661 7.969 -0.0571 -0.2164 0.0976 13327TIP3 H1 1490 0.396 4.616 8.038 -0.4319 0.9368 1.1491 13327TIP3 H2 1491 0.335 4.749 8.003 -3.1893 -0.5510 -0.0087 13328TIP3 OH2 1492 1.116 5.977 3.804 -0.2597 -0.1374 0.1483 13328TIP3 H1 1493 1.029 6.015 3.808 0.4422 1.6232 -0.1336 13328TIP3 H2 1494 1.173 6.051 3.782 1.5526 -0.7947 2.2243 13329TIP3 OH2 1495 9.228 9.639 3.352 -0.2033 -0.0916 0.0843 13329TIP3 H1 1496 9.317 9.627 3.385 -1.1638 -0.0233 2.9759 13329TIP3 H2 1497 9.194 9.714 3.401 -1.3300 1.0724 -2.2668 13330TIP3 OH2 1498 10.849 4.778 3.407 0.1570 0.6749 -0.0147 13330TIP3 H1 1499 10.862 4.684 3.392 -1.5726 0.5508 -1.0888 13330TIP3 H2 1500 10.903 4.798 3.484 0.9289 -1.0857 -0.0459 13331TIP3 OH2 1501 2.041 11.398 2.550 -0.2701 -0.3246 0.0909 13331TIP3 H1 1502 2.082 11.312 2.536 1.6766 0.8851 -2.4278 13331TIP3 H2 1503 2.111 11.453 2.583 -0.5020 1.1248 -1.6677 13332TIP3 OH2 1504 6.301 11.672 1.419 0.1071 0.3500 0.2471 13332TIP3 H1 1505 6.248 11.750 1.401 -1.2403 -0.6893 -0.5864 13332TIP3 H2 1506 6.270 11.641 1.504 1.1627 1.0999 0.9275 13333TIP3 OH2 1507 1.179 0.805 10.563 -0.2689 0.1889 0.4831 13333TIP3 H1 1508 1.152 0.821 10.472 1.2048 -2.8778 -0.6345 13333TIP3 H2 1509 1.137 0.722 10.586 2.7641 -1.3430 0.9500 13334TIP3 OH2 1510 4.442 8.222 2.864 0.4274 -0.3189 -0.1606 13334TIP3 H1 1511 4.349 8.205 2.847 0.5511 -0.4146 -0.7834 13334TIP3 H2 1512 4.472 8.270 2.786 0.4631 1.3750 0.8482 13335TIP3 OH2 1513 7.593 3.189 3.861 0.0510 -0.3926 -0.2276 13335TIP3 H1 1514 7.649 3.202 3.785 3.4973 0.9208 2.2716 13335TIP3 H2 1515 7.530 3.260 3.857 2.5386 1.9745 -0.0578 13336TIP3 OH2 1516 8.545 1.844 0.413 0.5674 0.3247 -0.3364 13336TIP3 H1 1517 8.531 1.932 0.447 0.9033 0.2982 -0.1315 13336TIP3 H2 1518 8.555 1.856 0.318 -0.3889 0.3940 -0.4332 13337TIP3 OH2 1519 3.219 10.174 9.917 -0.1338 -0.1182 -0.4505 13337TIP3 H1 1520 3.276 10.248 9.894 -0.2236 -0.0650 -0.5005 13337TIP3 H2 1521 3.214 10.122 9.836 -0.7621 0.2745 -0.6705 13338TIP3 OH2 1522 0.733 6.316 0.142 -0.3916 -0.3612 -0.1739 13338TIP3 H1 1523 0.775 6.253 0.200 -0.1952 -0.3327 -0.2850 13338TIP3 H2 1524 0.789 6.319 0.064 -0.7382 -0.5125 -0.4302 13339TIP3 OH2 1525 8.775 4.736 4.116 0.3224 0.2656 -0.0165 13339TIP3 H1 1526 8.779 4.768 4.206 -2.3234 0.9122 -0.0660 13339TIP3 H2 1527 8.704 4.672 4.116 1.8537 -1.5586 -1.1714 13340TIP3 OH2 1528 4.888 11.615 1.700 0.2713 -0.0704 0.3714 13340TIP3 H1 1529 4.909 11.546 1.638 0.6334 2.0988 -2.0547 13340TIP3 H2 1530 4.824 11.575 1.760 -0.8441 -1.9988 -1.9564 13341TIP3 OH2 1531 0.269 0.592 0.703 0.4874 0.5046 0.6444 13341TIP3 H1 1532 0.288 0.683 0.680 -0.9088 0.5688 -0.3877 13341TIP3 H2 1533 0.180 0.577 0.670 -0.0070 -0.6957 2.3866 13342TIP3 OH2 1534 4.019 6.846 8.185 -0.2464 0.2807 -0.2571 13342TIP3 H1 1535 4.105 6.879 8.212 0.4520 -1.7878 0.2604 13342TIP3 H2 1536 3.985 6.913 8.126 1.7060 1.1851 -0.4417 13343TIP3 OH2 1537 7.939 9.796 10.912 0.4696 0.5029 -0.4915 13343TIP3 H1 1538 8.031 9.789 10.935 0.3961 1.2491 0.0663 13343TIP3 H2 1539 7.924 9.724 10.851 0.7216 -1.4268 1.6062 13344TIP3 OH2 1540 2.848 4.794 0.086 -0.2650 -0.4241 -0.0251 13344TIP3 H1 1541 2.842 4.786 11.058 1.8150 -1.2093 -0.1328 13344TIP3 H2 1542 2.868 4.887 0.100 -0.1642 -0.3910 -0.3712 13345TIP3 OH2 1543 3.391 9.389 10.680 0.5343 0.2976 0.0091 13345TIP3 H1 1544 3.365 9.305 10.642 1.1259 0.0340 0.1605 13345TIP3 H2 1545 3.455 9.425 10.619 1.3316 -0.0280 0.6236 13346TIP3 OH2 1546 5.832 12.146 8.006 -0.1003 0.4783 -0.1240 13346TIP3 H1 1547 5.917 12.125 8.045 -0.9250 -0.2220 1.3621 13346TIP3 H2 1548 5.801 0.053 8.057 -1.0710 -0.2726 0.4061 13347TIP3 OH2 1549 11.759 2.236 2.428 -0.5968 -0.1628 0.0041 13347TIP3 H1 1550 11.746 2.141 2.429 -2.0860 0.0142 -0.0699 13347TIP3 H2 1551 11.822 2.252 2.498 -0.7181 -1.1506 0.3605 13348TIP3 OH2 1552 9.379 6.289 9.608 0.0213 -0.0816 0.3197 13348TIP3 H1 1553 9.328 6.282 9.526 0.6477 0.9533 -0.1757 13348TIP3 H2 1554 9.369 6.203 9.649 -2.6209 0.2322 0.5446 13349TIP3 OH2 1555 5.960 5.263 0.983 -0.0227 -0.4260 0.0915 13349TIP3 H1 1556 5.913 5.347 0.985 2.4152 1.1116 -1.3634 13349TIP3 H2 1557 6.050 5.287 0.960 0.5620 -3.5593 -1.4181 13350TIP3 OH2 1558 10.763 7.322 3.548 -0.1122 -0.6658 0.2094 13350TIP3 H1 1559 10.759 7.409 3.508 -0.4797 -0.2691 1.0862 13350TIP3 H2 1560 10.831 7.329 3.615 -0.6223 -0.8394 0.7588 13351TIP3 OH2 1561 6.325 8.392 10.431 0.1962 0.0384 -0.2090 13351TIP3 H1 1562 6.338 8.396 10.337 0.1799 -0.8075 -0.2518 13351TIP3 H2 1563 6.350 8.479 10.463 -1.0328 0.7729 -1.1382 13352TIP3 OH2 1564 5.621 1.534 1.884 -1.1047 -0.4401 0.5045 13352TIP3 H1 1565 5.642 1.619 1.921 -0.6863 -0.4868 0.3763 13352TIP3 H2 1566 5.608 1.551 1.790 0.6495 -0.7740 0.1543 13353TIP3 OH2 1567 11.877 9.315 10.866 -0.3277 0.0393 0.3703 13353TIP3 H1 1568 11.932 9.386 10.899 -0.7286 0.1314 0.8597 13353TIP3 H2 1569 11.842 9.273 10.945 1.0128 -1.6124 0.1488 13354TIP3 OH2 1570 1.781 10.729 0.638 0.3155 0.1581 0.0720 13354TIP3 H1 1571 1.740 10.814 0.655 -0.7935 -0.6072 1.5024 13354TIP3 H2 1572 1.805 10.696 0.725 -1.4744 -2.0065 -0.1551 13355TIP3 OH2 1573 0.096 8.085 1.549 -0.0275 0.1189 -0.2724 13355TIP3 H1 1574 0.165 8.100 1.614 -1.1770 0.9279 0.8050 13355TIP3 H2 1575 0.021 8.054 1.600 -0.2056 -1.7169 -1.5375 13356TIP3 OH2 1576 9.237 7.512 1.719 -0.6202 0.0228 0.0026 13356TIP3 H1 1577 9.228 7.452 1.793 -1.4902 0.0467 -0.0734 13356TIP3 H2 1578 9.227 7.599 1.757 0.4628 0.1240 0.0850 13357TIP3 OH2 1579 10.342 4.674 7.234 -0.0114 0.5309 -0.3329 13357TIP3 H1 1580 10.369 4.596 7.185 -0.3524 -0.4248 0.9642 13357TIP3 H2 1581 10.249 4.685 7.213 0.3899 1.5778 -1.7775 13358TIP3 OH2 1582 0.505 6.532 7.910 -0.2859 -0.0829 0.5477 13358TIP3 H1 1583 0.596 6.502 7.919 0.0961 0.6276 -0.6680 13358TIP3 H2 1584 0.458 6.454 7.878 0.2929 0.0141 -0.6306 13359TIP3 OH2 1585 0.267 5.798 1.053 -0.4568 0.1279 0.4375 13359TIP3 H1 1586 0.300 5.709 1.069 -1.7350 -0.3494 0.5304 13359TIP3 H2 1587 0.346 5.852 1.045 0.4025 -1.2591 -1.1174 13360TIP3 OH2 1588 1.217 4.277 9.898 0.8456 0.2749 0.4281 13360TIP3 H1 1589 1.290 4.297 9.840 1.2491 -1.2396 0.3920 13360TIP3 H2 1590 1.160 4.220 9.848 1.4551 -1.4835 1.6373 13361TIP3 OH2 1591 9.924 4.162 8.933 0.3790 -0.0114 -0.5138 13361TIP3 H1 1592 9.994 4.209 8.978 -0.1315 0.6804 -0.4133 13361TIP3 H2 1593 9.944 4.173 8.840 0.5633 -0.0629 -0.4794 13362TIP3 OH2 1594 11.348 5.498 3.412 0.2831 -0.5238 0.0513 13362TIP3 H1 1595 11.379 5.576 3.457 -1.0596 0.1699 -0.1750 13362TIP3 H2 1596 11.256 5.492 3.435 -0.0430 -1.0608 -1.3031 13363TIP3 OH2 1597 7.446 10.544 8.112 -0.3422 0.8108 -0.2899 13363TIP3 H1 1598 7.504 10.506 8.178 -2.0300 -0.8778 0.3032 13363TIP3 H2 1599 7.431 10.473 8.049 -0.4836 1.7353 -1.3358 13364TIP3 OH2 1600 9.858 9.287 9.473 0.1030 -0.2497 -0.0381 13364TIP3 H1 1601 9.860 9.362 9.414 0.1145 1.0897 1.5796 13364TIP3 H2 1602 9.848 9.211 9.416 -0.1289 0.9948 -1.7152 13365TIP3 OH2 1603 9.819 2.348 8.711 -0.3755 -0.3774 0.2603 13365TIP3 H1 1604 9.797 2.290 8.638 -1.5801 0.4589 -0.0735 13365TIP3 H2 1605 9.788 2.303 8.789 -1.2218 -0.2464 0.0122 13366TIP3 OH2 1606 7.369 2.773 1.904 -0.5873 0.3667 0.4755 13366TIP3 H1 1607 7.432 2.814 1.963 -1.5844 1.3538 0.8866 13366TIP3 H2 1608 7.414 2.769 1.820 1.8594 -3.4094 1.7113 13367TIP3 OH2 1609 11.633 10.890 1.301 0.4668 0.6894 -0.2496 13367TIP3 H1 1610 11.649 10.978 1.334 -0.4208 0.4873 0.7561 13367TIP3 H2 1611 11.692 10.834 1.351 0.5751 0.6184 -0.4512 13368TIP3 OH2 1612 4.047 1.300 8.889 0.3342 0.3490 0.1722 13368TIP3 H1 1613 4.028 1.339 8.975 1.6739 -1.2991 1.2765 13368TIP3 H2 1614 4.094 1.369 8.842 0.4455 0.9506 1.1290 13369TIP3 OH2 1615 4.295 5.070 1.680 0.1924 -0.1120 -0.0131 13369TIP3 H1 1616 4.219 5.122 1.702 0.8530 0.7764 0.2336 13369TIP3 H2 1617 4.338 5.052 1.764 0.6501 0.0294 -0.2100 13370TIP3 OH2 1618 0.233 10.076 0.391 0.4873 0.0497 0.6079 13370TIP3 H1 1619 0.253 10.115 0.476 1.7095 1.5227 -0.3095 13370TIP3 H2 1620 0.299 10.112 0.332 1.3166 -2.9576 -0.4711 13371TIP3 OH2 1621 3.660 3.659 10.159 0.5288 0.4097 -0.0378 13371TIP3 H1 1622 3.585 3.612 10.122 0.2172 0.6694 0.2651 13371TIP3 H2 1623 3.736 3.615 10.121 0.2584 -0.7455 0.7368 13372TIP3 OH2 1624 8.508 3.880 9.646 -0.8672 -0.0245 -0.0695 13372TIP3 H1 1625 8.481 3.890 9.555 -2.2424 -0.1817 0.3051 13372TIP3 H2 1626 8.439 3.922 9.696 -0.1892 -0.0598 0.9146 13373TIP3 OH2 1627 11.893 11.053 7.747 -0.0272 0.6120 -0.3842 13373TIP3 H1 1628 11.875 11.138 7.789 -1.3231 -0.3671 1.2090 13373TIP3 H2 1629 11.905 10.993 7.821 0.9825 -0.5791 -1.4812 13374TIP3 OH2 1630 5.596 8.809 9.414 0.4831 0.0633 -0.2411 13374TIP3 H1 1631 5.548 8.876 9.464 -0.0491 0.4800 -1.2830 13374TIP3 H2 1632 5.554 8.726 9.439 -1.5635 0.4953 -1.8962 13375TIP3 OH2 1633 4.545 11.227 7.719 0.2286 -0.5862 0.7267 13375TIP3 H1 1634 4.569 11.268 7.802 -0.3590 0.3041 0.4729 13375TIP3 H2 1635 4.608 11.262 7.656 -0.6349 0.4404 0.3921 13376TIP3 OH2 1636 1.184 6.925 8.715 -0.6662 -0.0970 -0.1582 13376TIP3 H1 1637 1.177 6.926 8.811 -2.6185 -0.0396 -0.2651 13376TIP3 H2 1638 1.235 7.004 8.694 -0.8208 0.2705 0.7901 13377TIP3 OH2 1639 5.780 8.822 1.648 -0.1543 -0.2394 -0.0154 13377TIP3 H1 1640 5.821 8.810 1.562 -0.5898 -3.1180 0.0820 13377TIP3 H2 1641 5.737 8.907 1.643 -0.0311 -0.2651 -2.6086 13378TIP3 OH2 1642 8.193 10.759 9.840 0.2147 -0.6362 0.3282 13378TIP3 H1 1643 8.195 10.679 9.788 -0.2276 -1.7157 1.8783 13378TIP3 H2 1644 8.279 10.800 9.825 -1.2131 1.3283 -4.3539 13379TIP3 OH2 1645 6.000 4.747 10.410 0.5879 0.1910 -0.2944 13379TIP3 H1 1646 6.015 4.668 10.462 0.5576 -0.4046 -1.1595 13379TIP3 H2 1647 5.909 4.771 10.429 0.4048 -0.3378 -0.4840 13380TIP3 OH2 1648 9.545 5.428 1.903 0.3091 -0.5630 0.1810 13380TIP3 H1 1649 9.637 5.419 1.930 -0.3564 0.3210 3.0768 13380TIP3 H2 1650 9.512 5.338 1.900 1.2279 -0.8966 -0.9856 13381TIP3 OH2 1651 8.621 5.754 8.841 -0.2860 0.3536 0.7489 13381TIP3 H1 1652 8.673 5.830 8.815 1.2337 -0.8664 0.0356 13381TIP3 H2 1653 8.650 5.684 8.782 -1.9483 -0.6800 1.0978 13382TIP3 OH2 1654 5.294 1.504 0.583 -0.4056 -0.6550 -0.3543 13382TIP3 H1 1655 5.237 1.428 0.599 -1.9607 0.1201 -1.8522 13382TIP3 H2 1656 5.245 1.578 0.620 0.6321 -0.2263 0.2018 13383TIP3 OH2 1657 2.301 2.262 2.393 -0.0378 -0.0216 -0.1911 13383TIP3 H1 1658 2.392 2.292 2.386 -0.0098 -0.0695 -0.0212 13383TIP3 H2 1659 2.303 2.194 2.461 0.2897 -1.8864 -1.9444 13384TIP3 OH2 1660 2.559 9.020 1.090 0.0239 -0.0850 -0.0160 13384TIP3 H1 1661 2.648 9.037 1.122 0.1282 0.9668 -0.7973 13384TIP3 H2 1662 2.528 9.106 1.059 -1.1674 -0.4906 0.0024 13385TIP3 OH2 1663 11.810 9.492 0.238 -0.0876 0.1443 -0.1272 13385TIP3 H1 1664 11.886 9.483 0.179 0.4217 2.2866 0.1094 13385TIP3 H2 1665 11.845 9.470 0.324 0.1770 0.7167 -0.0816 13386TIP3 OH2 1666 6.124 3.800 3.014 0.2530 0.1238 0.7355 13386TIP3 H1 1667 6.134 3.707 2.995 -0.7199 -0.0446 1.0000 13386TIP3 H2 1668 6.082 3.835 2.935 2.1827 0.7020 -0.1101 13387TIP3 OH2 1669 0.606 6.389 2.505 -0.1493 -0.0706 -0.4907 13387TIP3 H1 1670 0.664 6.465 2.495 -1.0606 1.1793 2.5116 13387TIP3 H2 1671 0.660 6.322 2.546 -0.0204 -0.0429 -0.6175 13388TIP3 OH2 1672 11.826 7.146 8.716 0.4192 0.1018 0.1700 13388TIP3 H1 1673 11.736 7.177 8.719 -0.0350 -1.0851 -0.5380 13388TIP3 H2 1674 11.878 7.225 8.702 -0.7923 0.4792 -2.9156 13389TIP3 OH2 1675 10.529 6.970 8.395 -0.4187 0.1940 -0.3616 13389TIP3 H1 1676 10.450 6.925 8.425 0.1097 -0.3361 0.2884 13389TIP3 H2 1677 10.567 7.007 8.475 1.6233 -2.1841 -0.0944 13390TIP3 OH2 1678 3.735 3.476 0.230 -0.0242 -0.2047 0.0847 13390TIP3 H1 1679 3.702 3.468 0.141 -0.0047 1.0874 -0.0595 13390TIP3 H2 1680 3.657 3.497 0.282 -0.0856 -1.2518 0.4289 13391TIP3 OH2 1681 11.090 12.026 2.843 -0.4717 0.1538 0.6852 13391TIP3 H1 1682 11.183 12.037 2.827 -0.9695 2.2420 -1.2799 13391TIP3 H2 1683 11.075 11.931 2.837 1.5431 -0.2697 1.5628 13392TIP3 OH2 1684 5.846 2.795 3.034 -0.5012 -0.2719 0.6643 13392TIP3 H1 1685 5.921 2.736 3.030 -1.8144 -1.9999 -0.8025 13392TIP3 H2 1686 5.883 2.881 3.048 1.5529 -1.3927 2.6925 13393TIP3 OH2 1687 3.033 0.258 9.811 -0.1457 -0.5164 0.1165 13393TIP3 H1 1688 3.054 0.168 9.834 -2.0318 -1.1832 -0.5552 13393TIP3 H2 1689 3.097 0.311 9.859 -0.5195 -2.0717 2.5348 13394TIP3 OH2 1690 3.070 8.562 1.560 0.8015 -0.2498 0.0603 13394TIP3 H1 1691 3.070 8.649 1.520 -2.9889 -0.3306 -0.5016 13394TIP3 H2 1692 3.092 8.502 1.488 0.3155 0.0412 -0.3329 13395TIP3 OH2 1693 1.059 0.656 9.593 0.1040 0.1506 -0.2590 13395TIP3 H1 1694 1.093 0.567 9.598 -1.7613 -0.8779 -3.1383 13395TIP3 H2 1695 1.086 0.687 9.507 -1.2980 1.4408 -0.2692 13396TIP3 OH2 1696 5.528 0.262 2.048 -0.6954 -0.1993 0.6085 13396TIP3 H1 1697 5.481 0.283 2.129 -1.1323 0.0647 0.2878 13396TIP3 H2 1698 5.463 0.219 1.993 0.0629 -2.1241 1.1013 13397TIP3 OH2 1699 7.978 2.200 8.959 0.6824 -0.1618 -0.3175 13397TIP3 H1 1700 8.035 2.264 8.918 1.5035 0.5852 1.8368 13397TIP3 H2 1701 7.996 2.209 9.053 -1.0756 -1.7486 0.2289 13398TIP3 OH2 1702 11.225 6.034 10.225 -0.2240 0.0507 0.4944 13398TIP3 H1 1703 11.204 6.090 10.300 -0.2780 1.0755 -0.2627 13398TIP3 H2 1704 11.314 6.058 10.202 -0.2687 -0.1367 0.1290 13399TIP3 OH2 1705 7.852 9.481 8.919 -0.4434 0.1093 -0.0992 13399TIP3 H1 1706 7.884 9.572 8.921 -1.7641 0.5791 0.9990 13399TIP3 H2 1707 7.757 9.489 8.913 -0.5254 -1.2312 -0.8412 13400TIP3 OH2 1708 4.458 10.041 9.332 -0.1125 0.2973 -0.1941 13400TIP3 H1 1709 4.499 10.070 9.251 0.6507 -0.8821 -0.2446 13400TIP3 H2 1710 4.484 9.950 9.341 -2.4131 -0.4114 -0.0262 13401TIP3 OH2 1711 1.274 5.562 7.208 -0.1811 -0.4252 -0.3953 13401TIP3 H1 1712 1.206 5.520 7.157 -0.3533 0.3925 -0.8526 13401TIP3 H2 1713 1.343 5.496 7.216 -0.6291 -0.9355 -0.7220 13402TIP3 OH2 1714 5.429 10.312 7.606 -0.0436 -0.1452 -0.4230 13402TIP3 H1 1715 5.510 10.267 7.583 -0.7985 -1.4802 -0.6021 13402TIP3 H2 1716 5.411 10.283 7.696 -0.9500 -0.8626 -0.8194 13403TIP3 OH2 1717 2.060 11.588 8.749 -0.1264 0.0606 -0.5282 13403TIP3 H1 1718 2.094 11.513 8.798 1.4317 -0.5162 -2.3921 13403TIP3 H2 1719 1.982 11.615 8.798 -0.6454 -2.6526 0.2914 13404TIP3 OH2 1720 5.817 10.017 10.582 -0.2837 0.2254 0.2085 13404TIP3 H1 1721 5.781 9.987 10.666 -0.8535 0.3083 0.0010 13404TIP3 H2 1722 5.911 10.025 10.597 -0.4085 0.4347 0.9014 13405TIP3 OH2 1723 0.588 8.373 10.538 0.0181 -0.1109 0.5210 13405TIP3 H1 1724 0.641 8.295 10.555 -0.2800 -0.1822 1.1420 13405TIP3 H2 1725 0.644 8.447 10.562 -0.6416 -0.2226 2.6107 13406TIP3 OH2 1726 10.699 3.531 0.383 0.4733 -0.2104 -0.2720 13406TIP3 H1 1727 10.641 3.454 0.382 -0.2162 0.2705 -2.0910 13406TIP3 H2 1728 10.693 3.566 0.294 1.2951 1.5706 0.3324 13407TIP3 OH2 1729 5.413 2.215 3.309 -0.0641 -0.0419 -0.1562 13407TIP3 H1 1730 5.487 2.216 3.370 0.0654 0.0201 -0.3152 13407TIP3 H2 1731 5.440 2.156 3.239 0.5578 1.3371 -1.1143 13408TIP3 OH2 1732 8.252 7.741 7.899 0.5241 -0.0406 0.1383 13408TIP3 H1 1733 8.188 7.711 7.963 3.0863 -1.8544 2.1066 13408TIP3 H2 1734 8.305 7.805 7.947 0.8891 0.5738 -1.0531 13409TIP3 OH2 1735 5.201 8.560 0.692 0.3083 -0.1290 -0.1699 13409TIP3 H1 1736 5.129 8.512 0.733 0.1314 0.0212 -0.2995 13409TIP3 H2 1737 5.182 8.652 0.712 1.0527 -0.1590 0.7196 13410TIP3 OH2 1738 7.090 4.788 9.373 -0.1202 -0.2243 -0.6786 13410TIP3 H1 1739 7.040 4.869 9.365 -0.3438 -0.0698 1.6983 13410TIP3 H2 1740 7.104 4.777 9.467 0.0354 -2.8919 -0.9379 13411TIP3 OH2 1741 5.861 7.471 0.368 -0.4082 0.0035 -0.0584 13411TIP3 H1 1742 5.832 7.558 0.396 -1.7188 -0.4967 0.2361 13411TIP3 H2 1743 5.954 7.469 0.389 -0.6228 0.8807 1.1351 13412TIP3 OH2 1744 11.623 10.954 9.224 0.3788 0.7307 0.1065 13412TIP3 H1 1745 11.680 11.023 9.190 1.4047 0.3068 0.9217 13412TIP3 H2 1746 11.643 10.878 9.170 -0.3855 0.9174 -0.4592 13413TIP3 OH2 1747 0.914 7.268 8.647 -0.2006 -0.4557 -0.5113 13413TIP3 H1 1748 0.951 7.179 8.649 -0.6138 -0.6275 -0.2840 13413TIP3 H2 1749 0.971 7.317 8.588 0.4620 -0.6804 -0.0593 13414TIP3 OH2 1750 6.997 11.625 1.399 -0.0051 -0.2269 0.0518 13414TIP3 H1 1751 7.075 11.652 1.447 0.3098 -0.8615 -0.0879 13414TIP3 H2 1752 7.028 11.555 1.341 -0.8638 -1.1921 0.7123 13415TIP3 OH2 1753 10.194 5.447 10.380 -0.1206 -0.0102 0.0945 13415TIP3 H1 1754 10.125 5.451 10.313 -1.0060 -1.4612 0.8681 13415TIP3 H2 1755 10.147 5.425 10.460 1.2185 -0.7047 0.7101 13416TIP3 OH2 1756 0.750 3.941 9.580 -0.6307 0.0803 0.1622 13416TIP3 H1 1757 0.713 4.026 9.603 0.9767 1.1071 -0.7868 13416TIP3 H2 1758 0.793 3.910 9.661 -1.6894 -0.1182 0.6614 13417TIP3 OH2 1759 6.229 4.257 0.872 0.0345 -0.8666 0.3398 13417TIP3 H1 1760 6.323 4.238 0.872 0.5405 1.3493 -0.5415 13417TIP3 H2 1761 6.220 4.335 0.926 -0.9113 0.4297 -1.5684 13418TIP3 OH2 1762 10.597 9.271 10.146 -1.0516 0.2914 0.7173 13418TIP3 H1 1763 10.592 9.356 10.103 1.4869 -0.4254 -1.3087 13418TIP3 H2 1764 10.650 9.287 10.224 1.1784 0.3516 -0.7059 13419TIP3 OH2 1765 10.594 0.870 2.279 -0.1265 -0.4030 -0.7333 13419TIP3 H1 1766 10.520 0.912 2.322 1.0933 1.3870 -0.2547 13419TIP3 H2 1767 10.596 0.781 2.314 -1.6625 -0.2968 -0.3176 13420TIP3 OH2 1768 11.477 2.861 8.550 -0.4863 -0.2636 0.4500 13420TIP3 H1 1769 11.513 2.776 8.526 0.3551 0.7279 -2.2115 13420TIP3 H2 1770 11.397 2.869 8.498 0.7277 1.4736 -1.3387 13421TIP3 OH2 1771 5.892 2.758 8.060 0.5117 -0.0217 -0.1495 13421TIP3 H1 1772 5.798 2.750 8.077 0.0612 0.8178 -2.0065 13421TIP3 H2 1773 5.933 2.713 8.134 -1.2686 1.2471 1.7198 13422TIP3 OH2 1774 5.691 2.247 8.559 -0.4166 0.0198 0.2128 13422TIP3 H1 1775 5.695 2.175 8.496 0.9237 1.4557 -1.4734 13422TIP3 H2 1776 5.781 2.255 8.591 -0.5856 0.8391 0.4912 13423TIP3 OH2 1777 1.868 3.147 2.709 0.1130 0.5901 -0.2709 13423TIP3 H1 1778 1.810 3.168 2.782 -1.5579 -2.1643 -0.6398 13423TIP3 H2 1779 1.946 3.110 2.751 -0.5492 -0.3456 0.1780 13424TIP3 OH2 1780 4.996 10.533 10.114 -0.5616 -0.3509 0.0584 13424TIP3 H1 1781 4.992 10.628 10.108 0.3391 -0.3214 -0.2647 13424TIP3 H2 1782 5.040 10.505 10.034 -0.3216 -0.9921 0.4008 13425TIP3 OH2 1783 8.949 7.427 9.637 0.0787 -0.2210 -0.1549 13425TIP3 H1 1784 8.935 7.338 9.605 0.4265 -1.3574 2.6264 13425TIP3 H2 1785 8.981 7.416 9.726 -0.2812 2.7288 0.4330 13426TIP3 OH2 1786 10.463 10.547 1.864 0.0932 -0.2890 -0.4378 13426TIP3 H1 1787 10.383 10.539 1.813 -0.0989 -1.8272 0.0519 13426TIP3 H2 1788 10.486 10.457 1.888 2.1751 0.0747 -0.8697 13427TIP3 OH2 1789 9.457 9.958 7.739 0.2895 0.5518 -0.5384 13427TIP3 H1 1790 9.383 9.959 7.678 1.2632 -1.1283 -1.8058 13427TIP3 H2 1791 9.493 10.047 7.735 -0.6914 0.9376 -1.0845 13428TIP3 OH2 1792 9.441 3.250 10.655 0.3324 -0.2247 0.0960 13428TIP3 H1 1793 9.494 3.324 10.627 1.2459 -0.8660 0.0768 13428TIP3 H2 1794 9.382 3.286 10.721 -0.3526 0.8476 -1.0820 13429TIP3 OH2 1795 8.490 6.741 9.904 0.2933 -0.4267 -0.2095 13429TIP3 H1 1796 8.525 6.784 9.826 1.6482 1.1417 1.1478 13429TIP3 H2 1797 8.449 6.661 9.872 -1.1821 1.2127 -2.7609 13430TIP3 OH2 1798 10.964 8.839 1.759 0.0567 0.0884 -0.3890 13430TIP3 H1 1799 10.999 8.780 1.826 -0.9622 -0.0460 0.0522 13430TIP3 H2 1800 10.944 8.782 1.685 0.2768 0.0858 -0.4464 13431TIP3 OH2 1801 4.273 4.358 10.707 0.0477 0.2110 -0.3093 13431TIP3 H1 1802 4.306 4.341 10.619 2.0155 -2.4130 0.7978 13431TIP3 H2 1803 4.345 4.403 10.751 -1.0058 1.7133 -0.0079 13432TIP3 OH2 1804 6.819 3.344 1.667 0.1045 0.2312 -0.0937 13432TIP3 H1 1805 6.880 3.409 1.633 -0.6657 0.5827 -0.8402 13432TIP3 H2 1806 6.777 3.387 1.742 -0.3117 0.5505 -0.5081 13433TIP3 OH2 1807 3.524 1.416 3.149 -0.1184 -0.0993 -0.0632 13433TIP3 H1 1808 3.470 1.495 3.144 1.5067 1.1603 1.3267 13433TIP3 H2 1809 3.515 1.385 3.239 -0.7245 -1.5288 -0.5831 13434TIP3 OH2 1810 2.655 5.931 9.371 0.2230 -0.4795 -0.2118 13434TIP3 H1 1811 2.592 5.896 9.307 0.1397 -0.1553 -0.3064 13434TIP3 H2 1812 2.721 5.862 9.379 0.1980 -0.5505 -0.5981 13435TIP3 OH2 1813 10.547 7.785 7.336 -0.2647 0.0222 -1.0517 13435TIP3 H1 1814 10.483 7.741 7.391 0.6391 -0.1905 -0.1446 13435TIP3 H2 1815 10.534 7.746 7.249 -0.7993 -0.6124 -0.6972 13436TIP3 OH2 1816 7.842 3.778 2.569 0.4135 0.6526 0.4056 13436TIP3 H1 1817 7.847 3.772 2.664 1.6605 -1.8095 0.2512 13436TIP3 H2 1818 7.879 3.696 2.537 -2.3144 0.2421 -2.1722 13437TIP3 OH2 1819 7.641 4.169 0.851 -0.3652 0.1637 0.3381 13437TIP3 H1 1820 7.714 4.109 0.834 -0.4848 0.4064 -1.1324 13437TIP3 H2 1821 7.657 4.243 0.794 -1.8038 0.1915 -0.0565 13438TIP3 OH2 1822 3.440 1.994 3.696 0.4488 0.1067 -0.7422 13438TIP3 H1 1823 3.344 1.999 3.695 0.4715 2.9847 -3.9025 13438TIP3 H2 1824 3.461 1.931 3.627 0.9495 -1.8421 1.0777 13439TIP3 OH2 1825 2.483 9.062 10.700 0.1624 0.5093 0.2973 13439TIP3 H1 1826 2.552 9.006 10.736 0.5907 0.2160 -0.9557 13439TIP3 H2 1827 2.498 9.148 10.740 2.5403 1.0147 -1.4625 13440TIP3 OH2 1828 6.026 11.975 2.384 -0.7567 -0.4072 0.0619 13440TIP3 H1 1829 6.077 12.034 2.328 -1.9017 0.0515 -0.5193 13440TIP3 H2 1830 6.070 11.890 2.376 -0.0282 -0.0007 -0.3381 13441TIP3 OH2 1831 8.634 5.472 2.865 -0.6106 0.1323 -0.4346 13441TIP3 H1 1832 8.590 5.392 2.893 -1.4477 0.2693 -1.3334 13441TIP3 H2 1833 8.569 5.520 2.814 0.1726 0.9501 -0.6996 13442TIP3 OH2 1834 6.152 2.318 2.409 0.1544 0.8712 -0.7174 13442TIP3 H1 1835 6.070 2.309 2.360 -1.1286 -3.0133 1.6340 13442TIP3 H2 1836 6.211 2.253 2.371 0.7838 1.0698 -0.1058 13443TIP3 OH2 1837 7.390 1.325 3.876 0.2513 0.6433 -0.2141 13443TIP3 H1 1838 7.335 1.359 3.805 -1.8011 0.6905 1.2861 13443TIP3 H2 1839 7.368 1.232 3.882 3.8860 -0.5849 -2.5588 13444TIP3 OH2 1840 8.573 10.243 2.531 -0.2703 -0.5575 -0.2371 13444TIP3 H1 1841 8.564 10.320 2.475 0.9171 0.5009 0.9436 13444TIP3 H2 1842 8.517 10.262 2.607 0.3607 -0.6457 0.2627 13445TIP3 OH2 1843 7.559 0.209 3.086 0.5099 0.0710 -0.4760 13445TIP3 H1 1844 7.546 0.279 3.150 0.3868 -0.2677 -0.1293 13445TIP3 H2 1845 7.649 0.180 3.099 0.6915 0.4332 -0.8928 13446TIP3 OH2 1846 5.050 8.800 0.788 0.3616 -0.1093 0.0208 13446TIP3 H1 1847 5.070 8.866 0.854 1.8457 -0.8210 0.3200 13446TIP3 H2 1848 4.988 8.741 0.830 0.7929 -0.1887 0.5478 13447TIP3 OH2 1849 7.303 11.114 1.935 -0.0115 -0.8547 0.0502 13447TIP3 H1 1850 7.280 11.084 1.847 0.1942 -1.8593 0.3268 13447TIP3 H2 1851 7.336 11.036 1.979 0.6854 -0.1795 0.7548 13448TIP3 OH2 1852 11.434 6.121 0.446 -0.5034 0.1104 0.7836 13448TIP3 H1 1853 11.395 6.087 0.526 -2.2308 0.7826 0.2826 13448TIP3 H2 1854 11.452 6.044 0.393 -1.1264 -0.2340 1.0659 13449TIP3 OH2 1855 10.741 0.830 0.201 0.6497 -0.3123 0.0061 13449TIP3 H1 1856 10.720 0.781 0.281 -0.6845 -0.1889 -0.2373 13449TIP3 H2 1857 10.835 0.845 0.206 0.1919 2.8747 3.4039 13450TIP3 OH2 1858 9.645 6.626 2.275 -0.0423 0.3616 -0.1892 13450TIP3 H1 1859 9.577 6.638 2.209 0.5667 -1.2105 -1.1454 13450TIP3 H2 1860 9.600 6.585 2.349 0.0656 -2.0111 -1.3559 13451TIP3 OH2 1861 6.277 9.427 0.159 0.4738 -0.2859 0.0708 13451TIP3 H1 1862 6.288 9.494 0.091 1.8421 0.0651 0.6085 13451TIP3 H2 1863 6.247 9.475 0.236 1.2967 -0.3133 0.4115 13452TIP3 OH2 1864 9.172 10.336 8.629 -0.2007 0.3180 0.2533 13452TIP3 H1 1865 9.252 10.353 8.579 -0.8304 1.2694 -0.4564 13452TIP3 H2 1866 9.197 10.352 8.720 1.1469 -2.0759 0.3916 13453TIP3 OH2 1867 5.779 0.242 8.154 -0.7324 0.2425 -0.1349 13453TIP3 H1 1868 5.821 0.326 8.133 -2.1670 0.5171 -2.1663 13453TIP3 H2 1869 5.692 0.248 8.115 -0.5825 -2.5105 -1.1275 13454TIP3 OH2 1870 9.020 11.413 9.005 -0.3249 0.2713 0.5465 13454TIP3 H1 1871 9.105 11.378 8.979 -0.7216 0.1898 -0.7227 13454TIP3 H2 1872 9.036 11.452 9.091 0.5941 -1.2082 1.0952 13455TIP3 OH2 1873 0.098 11.225 7.686 -0.8469 -0.0572 -0.2123 13455TIP3 H1 1874 0.030 11.259 7.628 -0.6356 -1.2810 -1.2098 13455TIP3 H2 1875 0.138 11.303 7.724 -1.0562 0.7764 -1.6308 13456TIP3 OH2 1876 4.545 9.756 3.438 -0.1748 -0.1084 0.8799 13456TIP3 H1 1877 4.500 9.704 3.372 0.1036 0.5841 0.1189 13456TIP3 H2 1878 4.623 9.705 3.460 0.7464 0.5029 -0.7649 13457TIP3 OH2 1879 6.573 6.575 0.431 0.6382 -0.1245 -0.0157 13457TIP3 H1 1880 6.477 6.571 0.439 0.6922 -1.1434 0.2681 13457TIP3 H2 1881 6.601 6.635 0.499 0.1468 0.7473 -0.5695 13458TIP3 OH2 1882 3.890 11.927 3.735 0.5448 -0.4770 -1.0656 13458TIP3 H1 1883 3.926 11.990 3.797 -0.8116 1.0734 -1.7982 13458TIP3 H2 1884 3.844 11.980 3.670 -0.0721 -2.1923 -2.0928 13459TIP3 OH2 1885 6.786 10.997 2.217 0.1673 -0.4213 0.6269 13459TIP3 H1 1886 6.762 10.938 2.289 1.2829 -0.1016 1.2864 13459TIP3 H2 1887 6.873 11.030 2.241 0.4559 -0.1084 -0.7490 13460TIP3 OH2 1888 10.248 0.921 8.199 -0.5601 0.0371 0.3988 13460TIP3 H1 1889 10.302 0.868 8.141 0.8998 1.0524 0.7912 13460TIP3 H2 1890 10.170 0.941 8.147 -0.2939 -0.9246 -0.4020 13461TIP3 OH2 1891 4.380 5.876 11.011 -0.7360 -0.0713 0.3408 13461TIP3 H1 1892 4.402 5.968 10.998 0.9745 -0.5396 -0.3355 13461TIP3 H2 1893 4.430 5.851 0.021 -0.6410 -0.5958 0.1128 13462TIP3 OH2 1894 0.272 6.841 1.362 -0.5557 -0.0701 0.1095 13462TIP3 H1 1895 0.234 6.847 1.449 1.3266 -2.8156 1.2876 13462TIP3 H2 1896 0.200 6.811 1.307 -0.9305 -2.3333 1.6645 13463TIP3 OH2 1897 1.253 9.736 0.283 0.0754 -0.1157 0.2087 13463TIP3 H1 1898 1.291 9.737 0.371 0.3297 1.2235 0.1020 13463TIP3 H2 1899 1.187 9.806 0.285 -0.4003 -0.5366 -0.4646 13464TIP3 OH2 1900 4.899 4.219 1.260 0.6527 -0.2581 -0.4492 13464TIP3 H1 1901 4.986 4.183 1.273 1.1459 1.8478 3.5549 13464TIP3 H2 1902 4.915 4.308 1.228 0.1736 0.7010 1.7953 13465TIP3 OH2 1903 12.096 4.647 1.484 -0.4357 -0.0639 0.0301 13465TIP3 H1 1904 12.016 4.690 1.454 -0.0193 0.5144 -0.2577 13465TIP3 H2 1905 12.148 4.636 1.404 -0.0654 -0.0898 0.2745 13466TIP3 OH2 1906 0.754 7.390 10.877 -0.3209 0.1249 -0.2086 13466TIP3 H1 1907 0.789 7.422 10.794 0.3315 1.8545 0.6668 13466TIP3 H2 1908 0.793 7.303 10.888 0.1843 0.1925 -1.3536 13467TIP3 OH2 1909 9.701 3.243 8.693 -0.1640 0.9612 0.3538 13467TIP3 H1 1910 9.727 3.151 8.692 -0.3520 0.9068 0.4927 13467TIP3 H2 1911 9.661 3.258 8.608 0.3631 1.0574 0.1199 13468TIP3 OH2 1912 3.953 2.607 7.803 0.2193 -0.3362 -0.1420 13468TIP3 H1 1913 4.018 2.539 7.820 -0.0564 -0.7928 -0.8712 13468TIP3 H2 1914 3.893 2.568 7.740 0.4769 0.8307 -1.1547 13469TIP3 OH2 1915 6.125 6.740 9.797 -0.0075 0.0944 0.1216 13469TIP3 H1 1916 6.183 6.670 9.827 -0.9720 -0.0167 1.8981 13469TIP3 H2 1917 6.134 6.809 9.863 0.3844 1.3751 -1.2182 13470TIP3 OH2 1918 10.628 8.535 10.468 -0.0676 -0.1209 0.1473 13470TIP3 H1 1919 10.702 8.532 10.406 -0.5081 0.7498 -0.4449 13470TIP3 H2 1920 10.551 8.549 10.412 -0.2540 2.8670 0.9991 13471TIP3 OH2 1921 10.689 4.659 1.520 -0.3057 -0.3799 0.1331 13471TIP3 H1 1922 10.753 4.729 1.525 1.2058 -1.5991 -0.9063 13471TIP3 H2 1923 10.611 4.700 1.484 0.7328 0.6545 -1.0313 13472TIP3 OH2 1924 6.257 3.588 7.880 -0.0619 0.3901 0.4141 13472TIP3 H1 1925 6.328 3.562 7.821 0.0635 -0.1111 0.7739 13472TIP3 H2 1926 6.292 3.573 7.967 -1.6980 -3.1841 0.6546 13473TIP3 OH2 1927 10.031 1.548 3.737 -0.2825 0.4391 -0.0254 13473TIP3 H1 1928 10.086 1.626 3.745 0.9929 -0.5484 1.6447 13473TIP3 H2 1929 9.984 1.543 3.821 0.8046 -1.3362 0.5530 13474TIP3 OH2 1930 1.938 1.055 1.534 0.1045 -0.0502 0.1279 13474TIP3 H1 1931 1.883 1.071 1.611 1.2997 -0.8935 1.2046 13474TIP3 H2 1932 1.886 1.086 1.460 -1.3260 0.2414 1.2159 13475TIP3 OH2 1933 0.115 3.312 1.313 -0.3708 -0.7168 -0.3300 13475TIP3 H1 1934 0.210 3.304 1.302 -0.1677 -1.5592 1.4917 13475TIP3 H2 1935 0.099 3.277 1.401 -1.8783 3.1308 1.1323 13476TIP3 OH2 1936 4.923 8.169 0.992 -0.6793 -0.4698 -0.1021 13476TIP3 H1 1937 4.997 8.126 0.951 0.2628 -0.1180 1.1513 13476TIP3 H2 1938 4.889 8.105 1.055 0.0633 0.1986 1.0086 13477TIP3 OH2 1939 1.936 8.450 3.023 -0.0508 0.6465 0.3746 13477TIP3 H1 1940 1.871 8.500 2.973 -0.0792 -0.6159 -0.9233 13477TIP3 H2 1941 1.900 8.446 3.112 -1.8479 -0.1555 -0.3474 13478TIP3 OH2 1942 4.240 7.671 8.622 0.1016 -0.2232 -0.2083 13478TIP3 H1 1943 4.181 7.660 8.697 0.8136 -1.6282 0.1961 13478TIP3 H2 1944 4.189 7.719 8.557 -0.8780 0.1198 0.7921 13479TIP3 OH2 1945 8.892 2.295 10.656 1.4998 -0.2736 -0.8051 13479TIP3 H1 1946 8.865 2.256 10.739 -0.4252 0.6522 -0.9367 13479TIP3 H2 1947 8.822 2.272 10.595 0.6769 2.5956 -1.0865 13480TIP3 OH2 1948 1.742 6.291 1.115 0.2131 0.1746 -0.3515 13480TIP3 H1 1949 1.808 6.311 1.048 1.7597 -2.1678 0.3759 13480TIP3 H2 1950 1.760 6.352 1.186 -1.0649 2.2796 -1.7029 13481TIP3 OH2 1951 6.267 4.189 9.836 0.6193 0.3200 -0.4762 13481TIP3 H1 1952 6.174 4.165 9.842 0.1897 1.4658 -1.8663 13481TIP3 H2 1953 6.265 4.285 9.828 1.9164 0.3240 -0.8257 13482TIP3 OH2 1954 9.021 11.303 10.553 0.1822 0.0483 -0.5438 13482TIP3 H1 1955 8.947 11.352 10.590 -0.3584 0.3812 -2.0011 13482TIP3 H2 1956 9.096 11.362 10.562 -0.1664 0.5612 -0.9485 13483TIP3 OH2 1957 3.244 8.556 10.473 0.2727 0.6665 0.7304 13483TIP3 H1 1958 3.163 8.565 10.524 1.2883 0.7847 2.3914 13483TIP3 H2 1959 3.311 8.597 10.528 1.6355 -0.2931 -0.1675 13484TIP3 OH2 1960 0.405 10.203 0.226 -0.9747 -0.2190 -0.0633 13484TIP3 H1 1961 0.491 10.244 0.221 -0.3588 -1.3039 1.0769 13484TIP3 H2 1962 0.365 10.220 0.140 -0.0297 1.1211 -0.2670 13485TIP3 OH2 1963 10.220 9.332 2.915 -0.7365 -0.3837 0.1438 13485TIP3 H1 1964 10.195 9.374 2.998 0.8800 1.1743 -0.1015 13485TIP3 H2 1965 10.295 9.278 2.938 -0.3017 0.0285 -0.2719 13486TIP3 OH2 1966 10.619 12.158 3.296 -0.1954 0.0719 0.0912 13486TIP3 H1 1967 10.527 0.003 3.320 -0.0208 0.3787 0.6136 13486TIP3 H2 1968 10.667 0.001 3.378 0.1448 -2.0606 0.2091 13487TIP3 OH2 1969 4.052 9.200 9.952 0.0793 -0.0205 -0.7113 13487TIP3 H1 1970 4.046 9.157 9.867 -1.7304 -0.6320 -0.3401 13487TIP3 H2 1971 4.074 9.129 10.013 1.5088 0.4389 -0.6776 13488TIP3 OH2 1972 1.550 3.022 1.012 -0.2613 0.0546 -0.2096 13488TIP3 H1 1973 1.612 3.063 1.073 -1.2462 0.3738 0.6143 13488TIP3 H2 1974 1.483 2.983 1.069 -1.2082 0.3543 -1.0851 13489TIP3 OH2 1975 10.184 10.800 8.774 0.0559 -0.2595 0.3805 13489TIP3 H1 1976 10.115 10.836 8.719 0.6975 1.0228 0.3774 13489TIP3 H2 1977 10.147 10.798 8.862 -0.4298 -0.8478 0.1702 13490TIP3 OH2 1978 6.117 7.706 8.611 0.1248 -0.0781 -0.6883 13490TIP3 H1 1979 6.155 7.673 8.530 -0.1368 0.1545 -0.9079 13490TIP3 H2 1980 6.187 7.695 8.676 -0.1569 -1.6310 -0.6093 13491TIP3 OH2 1981 3.654 9.552 7.758 -0.3653 -0.5851 0.4766 13491TIP3 H1 1982 3.742 9.577 7.727 0.8347 2.0381 5.0437 13491TIP3 H2 1983 3.596 9.617 7.718 1.0965 2.6533 3.0697 13492TIP3 OH2 1984 11.366 1.606 0.718 0.2271 -0.7435 0.2441 13492TIP3 H1 1985 11.377 1.594 0.624 1.2308 -0.2263 0.2871 13492TIP3 H2 1986 11.286 1.557 0.739 0.5264 -1.6798 -0.7035 13493TIP3 OH2 1987 6.255 4.527 8.992 0.7275 -0.4584 -0.3024 13493TIP3 H1 1988 6.343 4.564 8.987 0.9180 -0.9852 -0.8481 13493TIP3 H2 1989 6.255 4.455 8.929 -0.3105 -0.0084 -0.8397 13494TIP3 OH2 1990 2.830 7.848 7.836 -0.2068 0.3360 -0.5128 13494TIP3 H1 1991 2.781 7.930 7.826 -0.9023 -0.0671 -0.5026 13494TIP3 H2 1992 2.826 7.808 7.749 -0.5899 -0.0801 -0.3041 13495TIP3 OH2 1993 9.219 0.497 10.426 0.1487 -0.2481 0.1215 13495TIP3 H1 1994 9.220 0.431 10.495 1.9145 1.7010 2.1146 13495TIP3 H2 1995 9.152 0.559 10.452 -0.1399 -0.1994 -0.6926 13496TIP3 OH2 1996 8.506 9.736 7.620 -0.5334 0.2198 -0.1354 13496TIP3 H1 1997 8.573 9.678 7.584 -0.6345 0.3462 -0.5252 13496TIP3 H2 1998 8.445 9.677 7.664 0.4665 0.1811 1.2978 13497TIP3 OH2 1999 2.245 4.917 9.276 0.0752 0.3187 -0.2730 13497TIP3 H1 2000 2.245 4.892 9.368 0.6622 0.6094 -0.1873 13497TIP3 H2 2001 2.308 4.990 9.271 -1.8233 2.0258 -0.4512 13498TIP3 OH2 2002 2.095 8.277 9.470 0.5156 0.0609 0.6675 13498TIP3 H1 2003 2.189 8.267 9.455 0.4355 -0.4670 0.4854 13498TIP3 H2 2004 2.088 8.343 9.538 0.8957 2.7023 -1.6889 13499TIP3 OH2 2005 3.671 9.042 0.404 -0.8608 0.0128 0.2559 13499TIP3 H1 2006 3.667 9.024 0.498 -0.7261 -1.7491 -0.0320 13499TIP3 H2 2007 3.587 9.010 0.371 -0.8309 0.4529 -0.2521 13500TIP3 OH2 2008 11.611 4.041 1.796 -0.5664 0.3244 0.6215 13500TIP3 H1 2009 11.647 3.964 1.839 -2.3376 -1.4882 -0.9629 13500TIP3 H2 2010 11.518 4.041 1.818 -0.4460 2.7221 1.5059 13501TIP3 OH2 2011 5.690 1.082 9.646 -0.5478 -0.2806 0.1334 13501TIP3 H1 2012 5.637 1.035 9.582 0.7527 -1.8467 0.1433 13501TIP3 H2 2013 5.649 1.063 9.730 0.1355 -1.7507 0.1754 13502TIP3 OH2 2014 8.672 2.261 0.361 0.4922 0.3121 0.5602 13502TIP3 H1 2015 8.753 2.275 0.412 1.0044 -1.3790 0.2803 13502TIP3 H2 2016 8.618 2.205 0.417 -0.2466 0.9403 0.4903 13503TIP3 OH2 2017 2.353 3.101 1.260 0.3394 -0.4274 -0.3745 13503TIP3 H1 2018 2.407 3.104 1.339 -0.2528 -2.9955 0.2316 13503TIP3 H2 2019 2.415 3.104 1.188 1.0525 -0.1562 0.2370 13504TIP3 OH2 2020 10.666 10.258 9.914 0.3646 0.0675 0.8592 13504TIP3 H1 2021 10.624 10.337 9.947 -1.0599 0.7298 -2.1863 13504TIP3 H2 2022 10.608 10.227 9.844 2.1446 -2.2673 0.2760 13505TIP3 OH2 2023 7.264 10.912 9.812 -0.0753 0.3373 0.2460 13505TIP3 H1 2024 7.315 10.978 9.860 0.0177 0.4589 -0.0164 13505TIP3 H2 2025 7.174 10.944 9.817 -0.6101 -1.2620 3.0731 13506TIP3 OH2 2026 6.976 1.895 9.723 -0.5299 0.1620 0.0700 13506TIP3 H1 2027 6.910 1.960 9.745 -0.8813 -0.6244 1.4906 13506TIP3 H2 2028 7.012 1.868 9.808 1.2296 0.1716 -0.6328 13507TIP3 OH2 2029 0.131 6.595 3.168 -0.8198 0.1034 -0.3577 13507TIP3 H1 2030 0.123 6.689 3.184 -2.8925 -0.3025 1.5846 13507TIP3 H2 2031 0.166 6.560 3.250 -1.4473 -0.9662 -0.5267 13508TIP3 OH2 2032 6.945 0.793 3.949 0.1558 -0.3303 0.4349 13508TIP3 H1 2033 6.874 0.799 4.014 -0.8325 -1.1033 -0.5287 13508TIP3 H2 2034 6.987 0.878 3.952 -1.2837 0.4189 0.5204 13509TIP3 OH2 2035 8.798 4.455 2.266 -0.3304 -0.4159 -0.6038 13509TIP3 H1 2036 8.883 4.484 2.299 0.5714 -0.3896 -2.7542 13509TIP3 H2 2037 8.763 4.399 2.335 0.7940 0.6439 0.9042 13510TIP3 OH2 2038 6.951 5.548 8.939 -1.0700 0.1430 0.3336 13510TIP3 H1 2039 6.974 5.463 8.975 -1.4625 0.1865 0.6989 13510TIP3 H2 2040 6.894 5.587 9.006 -0.5008 0.8902 0.3933 13511TIP3 OH2 2041 4.653 10.830 10.925 -0.3241 0.2319 -0.1285 13511TIP3 H1 2042 4.692 10.858 10.841 -1.1536 3.2805 0.3916 13511TIP3 H2 2043 4.701 10.750 10.948 2.2498 1.1470 -1.8841 13512TIP3 OH2 2044 2.555 5.188 10.122 0.1098 0.5073 0.2798 13512TIP3 H1 2045 2.634 5.158 10.077 0.8172 -0.8438 2.3173 13512TIP3 H2 2046 2.484 5.169 10.061 0.9621 -1.7485 -0.0954 13513TIP3 OH2 2047 4.793 0.009 1.558 -0.2042 0.5187 -0.2249 13513TIP3 H1 2048 4.726 12.109 1.561 0.4017 -0.0675 0.3973 13513TIP3 H2 2049 4.870 12.137 1.600 -0.5655 2.3760 2.4970 13514TIP3 OH2 2050 11.377 5.571 2.558 0.1250 0.5966 0.9646 13514TIP3 H1 2051 11.455 5.614 2.594 -0.5204 -0.8655 4.5452 13514TIP3 H2 2052 11.409 5.484 2.532 -0.2653 -0.0694 2.6045 13515TIP3 OH2 2053 4.838 8.193 10.034 -0.5319 0.1634 -0.3617 13515TIP3 H1 2054 4.859 8.156 10.119 -2.0370 -0.6395 -0.3120 13515TIP3 H2 2055 4.850 8.120 9.972 0.4508 0.7094 -0.8465 13516TIP3 OH2 2056 9.587 9.704 2.663 -0.2271 -0.0165 -0.1727 13516TIP3 H1 2057 9.610 9.687 2.755 -0.7161 -1.4707 -0.2908 13516TIP3 H2 2058 9.529 9.631 2.639 -0.4327 0.5623 -1.5210 13517TIP3 OH2 2059 9.696 5.557 7.408 0.3472 -0.1578 0.3310 13517TIP3 H1 2060 9.685 5.464 7.426 -1.5449 0.0962 0.6050 13517TIP3 H2 2061 9.773 5.561 7.351 1.2706 -1.7447 1.3882 13518TIP3 OH2 2062 1.702 0.359 0.412 0.5343 -0.0140 -0.4176 13518TIP3 H1 2063 1.646 0.326 0.483 0.7180 0.2071 -0.1673 13518TIP3 H2 2064 1.685 0.299 0.339 0.8384 -0.6497 0.0168 13519TIP3 OH2 2065 8.649 3.426 3.004 -0.0784 0.2979 0.1080 13519TIP3 H1 2066 8.655 3.372 3.083 0.0553 -0.6199 -0.5100 13519TIP3 H2 2067 8.578 3.387 2.953 -1.5646 2.1385 0.6873 13520TIP3 OH2 2068 8.861 10.715 1.744 0.6851 0.2321 0.0437 13520TIP3 H1 2069 8.788 10.702 1.805 2.3156 1.9152 2.5777 13520TIP3 H2 2070 8.825 10.774 1.677 -1.4616 -2.4771 -1.3789 13521TIP3 OH2 2071 8.498 7.354 0.495 0.3810 0.9852 0.0772 13521TIP3 H1 2072 8.488 7.267 0.534 -3.9149 1.3100 0.2104 13521TIP3 H2 2073 8.513 7.412 0.569 2.3326 0.5503 0.0775 13522TIP3 OH2 2074 0.262 8.516 7.455 0.5854 0.4261 -0.9163 13522TIP3 H1 2075 0.171 8.507 7.430 -0.1985 1.2035 1.3644 13522TIP3 H2 2076 0.304 8.435 7.424 -0.7414 0.2771 -2.4218 13523TIP3 OH2 2077 8.450 7.081 9.117 0.0388 0.2652 -0.1564 13523TIP3 H1 2078 8.488 7.038 9.041 1.2587 0.4280 0.3513 13523TIP3 H2 2079 8.525 7.112 9.168 -0.7397 -0.2205 1.3441 13524TIP3 OH2 2080 3.458 7.887 1.333 0.1995 0.0430 -0.0894 13524TIP3 H1 2081 3.431 7.913 1.422 0.7091 0.1215 0.0471 13524TIP3 H2 2082 3.552 7.871 1.341 0.6055 1.7477 -0.9907 13525TIP3 OH2 2083 0.281 3.561 6.909 -0.2477 0.2163 -0.3536 13525TIP3 H1 2084 0.225 3.571 6.985 1.3808 1.9475 0.6911 13525TIP3 H2 2085 0.324 3.476 6.921 -0.4527 0.2108 0.3327 13526TIP3 OH2 2086 4.696 9.127 8.369 -0.1624 0.1622 0.6441 13526TIP3 H1 2087 4.733 9.187 8.304 -0.1405 -0.5647 -0.0154 13526TIP3 H2 2088 4.619 9.173 8.403 -2.7609 -1.1216 -2.9305 13527TIP3 OH2 2089 8.983 11.094 3.425 -0.0430 -0.6323 0.1003 13527TIP3 H1 2090 8.953 11.012 3.463 -0.2740 -0.0351 1.2460 13527TIP3 H2 2091 8.981 11.157 3.498 0.5758 0.2748 -0.6415 13528TIP3 OH2 2092 2.178 4.816 8.250 -0.1320 -0.3648 -0.5425 13528TIP3 H1 2093 2.137 4.733 8.273 -0.6024 -0.2153 -0.8287 13528TIP3 H2 2094 2.132 4.881 8.302 -0.8783 -0.0823 -1.5347 13529TIP3 OH2 2095 9.459 11.846 3.169 -0.5828 -0.5372 0.2943 13529TIP3 H1 2096 9.533 11.840 3.229 -1.1936 0.1696 1.1569 13529TIP3 H2 2097 9.495 11.891 3.092 0.3729 -2.0562 -0.1843 13530TIP3 OH2 2098 9.734 9.809 9.414 0.2085 0.3952 0.6772 13530TIP3 H1 2099 9.705 9.855 9.335 0.4322 0.0394 0.3851 13530TIP3 H2 2100 9.696 9.721 9.406 -1.9241 1.0972 2.2082 13531TIP3 OH2 2101 9.464 8.945 7.219 0.1697 0.4282 1.1228 13531TIP3 H1 2102 9.443 8.886 7.291 -1.9213 2.4101 2.2837 13531TIP3 H2 2103 9.399 8.926 7.152 -0.7398 1.5645 1.6466 13532TIP3 OH2 2104 9.847 10.839 10.452 0.1700 -0.0065 -0.2274 13532TIP3 H1 2105 9.935 10.867 10.426 0.2070 -1.5814 -2.0199 13532TIP3 H2 2106 9.792 10.862 10.378 -0.5570 -0.8290 0.0424 13533TIP3 OH2 2107 1.261 6.412 2.241 -0.1912 0.7742 -0.2846 13533TIP3 H1 2108 1.259 6.478 2.310 1.5719 1.0605 -0.4571 13533TIP3 H2 2109 1.326 6.348 2.270 -0.0388 0.4598 -1.2784 13534TIP3 OH2 2110 11.772 2.785 8.897 0.0531 0.1472 0.3575 13534TIP3 H1 2111 11.796 2.693 8.908 -0.5442 0.0592 0.9302 13534TIP3 H2 2112 11.677 2.784 8.888 0.0757 0.6785 0.0163 13535TIP3 OH2 2113 5.304 3.962 8.551 -0.1762 -0.0742 -0.6824 13535TIP3 H1 2114 5.326 3.898 8.483 -0.4506 -1.5032 0.5181 13535TIP3 H2 2115 5.230 4.010 8.516 -1.7537 -2.2880 -0.5653 13536TIP3 OH2 2116 9.971 2.331 2.123 0.1060 -0.6168 0.4330 13536TIP3 H1 2117 10.007 2.299 2.040 1.5164 -1.8676 1.4725 13536TIP3 H2 2118 9.891 2.281 2.135 -0.1701 -0.3423 -0.2266 13537TIP3 OH2 2119 7.067 5.546 8.248 -0.0250 0.3520 -0.1533 13537TIP3 H1 2120 7.067 5.497 8.331 -2.0222 0.0413 -0.2772 13537TIP3 H2 2121 7.095 5.634 8.273 1.5602 -0.2875 0.4458 13538TIP3 OH2 2122 0.408 2.454 2.816 -0.3736 -0.1386 0.2699 13538TIP3 H1 2123 0.469 2.479 2.886 -0.6354 0.3534 0.3267 13538TIP3 H2 2124 0.366 2.536 2.790 -0.2578 -0.3122 -0.4901 13539TIP3 OH2 2125 10.244 4.751 0.324 0.0614 0.3699 0.3494 13539TIP3 H1 2126 10.228 4.745 0.418 1.2389 0.6154 0.5766 13539TIP3 H2 2127 10.189 4.824 0.295 -3.1824 -1.9256 0.1377 13540TIP3 OH2 2128 9.804 11.584 10.938 0.0809 -0.3135 0.4402 13540TIP3 H1 2129 9.742 11.615 11.003 0.8986 0.0180 1.0791 13540TIP3 H2 2130 9.888 11.621 10.965 0.4778 -0.3344 -0.6845 13541TIP3 OH2 2131 5.962 0.809 8.024 0.2792 -0.0785 -0.5660 13541TIP3 H1 2132 5.872 0.813 7.991 0.1143 0.6252 -0.0505 13541TIP3 H2 2133 5.967 0.878 8.090 1.5771 0.7756 -1.5207 13542TIP3 OH2 2134 8.505 7.511 0.729 -0.1418 -0.4182 0.0704 13542TIP3 H1 2135 8.544 7.456 0.797 0.9494 -1.3959 -1.2978 13542TIP3 H2 2136 8.517 7.600 0.761 -1.9593 -0.9051 2.3380 13543TIP3 OH2 2137 8.900 4.738 2.700 0.0325 -0.2956 -0.1005 13543TIP3 H1 2138 8.829 4.692 2.744 0.6557 0.3519 1.6515 13543TIP3 H2 2139 8.857 4.808 2.650 -0.7274 -1.3941 -1.0140 13544TIP3 OH2 2140 10.401 1.896 10.939 0.3404 0.4502 0.1333 13544TIP3 H1 2141 10.350 1.972 10.967 0.2360 0.7992 -0.9778 13544TIP3 H2 2142 10.481 1.933 10.902 0.4377 0.0033 -0.1131 13545TIP3 OH2 2143 10.740 7.817 10.806 0.2469 -0.2460 0.5712 13545TIP3 H1 2144 10.766 7.903 10.772 0.7605 -0.3666 0.6417 13545TIP3 H2 2145 10.772 7.755 10.741 0.2409 -0.4077 0.7217 13546TIP3 OH2 2146 5.842 6.759 2.324 -0.1809 0.1000 -0.5152 13546TIP3 H1 2147 5.922 6.712 2.349 0.0677 0.2920 -0.9371 13546TIP3 H2 2148 5.787 6.755 2.402 -0.3717 -1.3088 -0.6919 13547TIP3 OH2 2149 0.680 5.492 9.962 0.3345 -0.1614 -0.5520 13547TIP3 H1 2150 0.611 5.439 10.002 -0.5399 1.0991 -0.3145 13547TIP3 H2 2151 0.709 5.441 9.886 -1.5751 -0.2798 -1.2558 13548TIP3 OH2 2152 10.428 6.307 0.349 -0.0441 -0.4274 0.1769 13548TIP3 H1 2153 10.470 6.369 0.290 -0.6247 -0.5185 -0.3348 13548TIP3 H2 2154 10.488 6.232 0.352 0.0876 -0.3333 -0.1256 13549TIP3 OH2 2155 5.393 5.442 7.665 0.3629 -0.1425 0.0705 13549TIP3 H1 2156 5.460 5.382 7.699 1.9801 1.8832 0.6211 13549TIP3 H2 2157 5.438 5.494 7.599 -1.5745 -0.9178 -1.9601 13550TIP3 OH2 2158 6.061 5.883 10.983 0.3487 0.4881 -0.2872 13550TIP3 H1 2159 6.136 5.862 11.039 0.1897 1.4491 0.3187 13550TIP3 H2 2160 6.029 5.798 10.953 1.6726 0.0512 -0.5654 13551TIP3 OH2 2161 10.738 6.523 10.682 0.7155 0.5841 0.2353 13551TIP3 H1 2162 10.790 6.603 10.687 0.6470 0.6256 0.2882 13551TIP3 H2 2163 10.653 6.547 10.719 0.5367 0.6163 -0.1956 13552TIP3 OH2 2164 9.037 1.711 7.810 -0.3738 0.0165 0.2547 13552TIP3 H1 2165 9.003 1.695 7.898 2.3491 1.1205 1.6196 13552TIP3 H2 2166 9.120 1.664 7.808 -0.4271 -0.0679 -1.8194 13553TIP3 OH2 2167 8.735 4.466 8.383 -0.1204 0.5276 0.1864 13553TIP3 H1 2168 8.661 4.450 8.442 -0.3889 2.4926 0.4628 13553TIP3 H2 2169 8.726 4.558 8.359 1.2078 0.3114 -1.2533 13554TIP3 OH2 2170 4.036 3.971 8.985 0.3470 0.0836 -0.1278 13554TIP3 H1 2171 4.116 4.021 9.003 -0.7843 1.8123 0.4264 13554TIP3 H2 2172 4.066 3.890 8.945 2.4820 -0.1187 1.7196 13555TIP3 OH2 2173 12.030 1.265 10.526 -0.6600 0.6828 0.4397 13555TIP3 H1 2174 12.011 1.348 10.483 1.2342 1.0244 0.2091 13555TIP3 H2 2175 12.090 1.220 10.467 -2.8682 -1.6253 -0.2559 13556TIP3 OH2 2176 5.878 5.535 0.966 0.8951 -0.4485 0.9030 13556TIP3 H1 2177 5.846 5.619 0.998 1.6924 0.0687 0.3975 13556TIP3 H2 2178 5.903 5.552 0.875 -0.4287 -1.6463 0.2847 13557TIP3 OH2 2179 3.428 0.442 9.771 -0.2064 0.7038 -0.6176 13557TIP3 H1 2180 3.475 0.444 9.854 -0.3481 -0.6923 -0.4711 13557TIP3 H2 2181 3.468 0.369 9.723 -2.0347 -0.4143 -0.5686 13558TIP3 OH2 2182 8.888 2.069 2.808 0.0391 -0.0469 0.0992 13558TIP3 H1 2183 8.907 1.986 2.850 1.8002 0.1187 -0.3214 13558TIP3 H2 2184 8.828 2.046 2.737 0.0439 -0.8690 0.3493 13559TIP3 OH2 2185 5.144 1.525 8.668 0.3838 0.1565 0.5716 13559TIP3 H1 2186 5.162 1.555 8.579 -1.4709 2.7890 0.9750 13559TIP3 H2 2187 5.052 1.499 8.667 1.3904 -4.1787 0.7547 13560TIP3 OH2 2188 9.630 3.497 1.262 0.6981 0.0568 0.3287 13560TIP3 H1 2189 9.621 3.580 1.214 0.4410 0.1981 0.6129 13560TIP3 H2 2190 9.543 3.457 1.255 0.8969 -0.3247 -0.0424 13561TIP3 OH2 2191 1.923 11.128 8.977 0.1198 -0.0912 -0.1465 13561TIP3 H1 2192 1.875 11.140 8.895 1.2564 1.8200 -0.6017 13561TIP3 H2 2193 1.867 11.167 9.044 0.8085 1.8363 -0.6290 13562TIP3 OH2 2194 2.289 2.811 7.568 -0.2870 0.1208 -0.1490 13562TIP3 H1 2195 2.299 2.736 7.509 -0.4360 -0.1746 0.1918 13562TIP3 H2 2196 2.297 2.888 7.512 1.3979 -0.1151 -0.2845 13563TIP3 OH2 2197 10.012 5.638 1.870 -0.3799 -0.3256 0.1043 13563TIP3 H1 2198 9.937 5.590 1.906 1.0388 -1.3608 1.8628 13563TIP3 H2 2199 10.058 5.671 1.947 0.9066 0.4053 -0.9347 13564TIP3 OH2 2200 11.747 3.853 3.764 -0.0354 0.0323 0.6798 13564TIP3 H1 2201 11.705 3.780 3.809 2.0778 -2.0188 -0.4431 13564TIP3 H2 2202 11.675 3.903 3.726 -1.5747 -1.2083 1.8315 13565TIP3 OH2 2203 7.360 1.495 1.780 -0.5082 -0.3996 0.0032 13565TIP3 H1 2204 7.266 1.504 1.795 -0.1690 -1.4644 3.6205 13565TIP3 H2 2205 7.385 1.414 1.825 2.7686 2.1000 3.3501 13566TIP3 OH2 2206 3.743 11.442 9.299 0.3086 -0.2557 -0.1253 13566TIP3 H1 2207 3.683 11.433 9.374 2.6551 -1.3730 1.7793 13566TIP3 H2 2208 3.724 11.367 9.243 -0.9925 0.1886 -0.3026 13567TIP3 OH2 2209 0.376 0.842 2.360 0.1950 -0.4941 -0.0451 13567TIP3 H1 2210 0.301 0.888 2.399 0.7666 -0.4581 1.0458 13567TIP3 H2 2211 0.387 0.764 2.413 0.5729 -0.8035 -0.5683 13568TIP3 OH2 2212 4.603 2.340 9.264 -0.7107 0.4192 0.1973 13568TIP3 H1 2213 4.619 2.432 9.240 2.4657 -0.6192 -2.3603 13568TIP3 H2 2214 4.579 2.298 9.182 -0.0712 -1.4057 0.9085 13569TIP3 OH2 2215 2.121 11.694 9.547 -0.2589 -0.4901 -0.0788 13569TIP3 H1 2216 2.098 11.665 9.459 1.1434 -1.1119 -0.2630 13569TIP3 H2 2217 2.121 11.615 9.600 -2.7706 0.0924 0.9194 13570TIP3 OH2 2218 8.916 7.514 0.722 0.3960 -0.1591 0.0514 13570TIP3 H1 2219 8.835 7.564 0.709 0.9269 0.3432 -1.5579 13570TIP3 H2 2220 8.924 7.506 0.817 -1.0876 0.5190 0.2681 13571TIP3 OH2 2221 9.734 6.366 10.275 -0.0532 -0.0614 -0.6662 13571TIP3 H1 2222 9.691 6.290 10.313 -1.8981 1.4824 0.4936 13571TIP3 H2 2223 9.787 6.330 10.204 -0.9874 -2.3913 -0.2732 13572TIP3 OH2 2224 2.811 6.297 2.126 -0.0334 0.3331 0.2869 13572TIP3 H1 2225 2.891 6.318 2.174 0.6091 -0.9151 -0.1873 13572TIP3 H2 2226 2.779 6.381 2.095 -0.6805 1.2688 3.1421 13573TIP3 OH2 2227 4.406 9.260 2.796 -0.0765 -0.3489 -0.3999 13573TIP3 H1 2228 4.467 9.207 2.847 -1.6104 -1.8021 0.0351 13573TIP3 H2 2229 4.436 9.250 2.705 2.7829 2.4174 0.0675 13574TIP3 OH2 2230 0.343 6.975 0.795 0.3979 0.3125 0.1480 13574TIP3 H1 2231 0.376 7.064 0.783 -1.0922 0.7333 -1.1895 13574TIP3 H2 2232 0.316 6.972 0.887 -0.3691 1.5666 -0.0065 13575TIP3 OH2 2233 12.094 0.721 2.845 -0.5887 0.2930 -0.1375 13575TIP3 H1 2234 12.052 0.648 2.891 -2.1600 0.8288 -0.6313 13575TIP3 H2 2235 12.163 0.750 2.904 -3.1157 1.5743 2.4605 13576TIP3 OH2 2236 10.096 1.672 9.784 -0.1767 -0.2682 -0.4116 13576TIP3 H1 2237 10.074 1.589 9.743 2.8418 -0.3602 -2.1246 13576TIP3 H2 2238 10.118 1.730 9.710 1.5884 0.7934 0.8685 13577TIP3 OH2 2239 2.058 7.194 8.273 -0.3091 0.1357 0.3559 13577TIP3 H1 2240 2.078 7.200 8.366 -1.2472 -1.0234 0.6559 13577TIP3 H2 2241 1.994 7.264 8.257 0.1685 0.6047 0.4833 13578TIP3 OH2 2242 11.743 3.350 9.709 -0.6899 0.0581 -0.2272 13578TIP3 H1 2243 11.732 3.361 9.615 -2.3571 -0.7196 -0.1585 13578TIP3 H2 2244 11.725 3.436 9.746 3.1729 1.2886 -0.7454 13579TIP3 OH2 2245 5.170 6.216 0.528 -0.4923 0.3441 -0.2570 13579TIP3 H1 2246 5.193 6.141 0.475 -1.1738 -0.9551 1.2034 13579TIP3 H2 2247 5.135 6.280 0.466 1.2042 -0.0232 -1.6802 13580TIP3 OH2 2248 11.017 6.264 2.733 0.0643 -0.0072 0.4307 13580TIP3 H1 2249 11.077 6.245 2.805 1.4476 1.0699 -0.3861 13580TIP3 H2 2250 11.073 6.300 2.664 -0.9676 -2.3911 -1.8098 13581TIP3 OH2 2251 4.928 9.916 10.539 0.2987 -0.1441 -0.8959 13581TIP3 H1 2252 4.992 9.850 10.566 -1.8282 -1.8962 0.2636 13581TIP3 H2 2253 4.906 9.963 10.619 -0.9409 -0.6404 -0.9050 13582TIP3 OH2 2254 4.158 11.370 7.873 0.0128 -0.2244 0.6930 13582TIP3 H1 2255 4.067 11.402 7.872 -0.3014 -0.9891 -1.5246 13582TIP3 H2 2256 4.165 11.318 7.794 2.4769 -0.0383 0.7265 13583TIP3 OH2 2257 10.034 8.209 8.303 -0.2848 0.1431 0.3520 13583TIP3 H1 2258 9.966 8.144 8.285 -0.1060 0.2543 -0.8018 13583TIP3 H2 2259 9.988 8.293 8.300 -0.4749 0.1090 1.6363 13584TIP3 OH2 2260 8.816 9.687 9.522 -0.1342 0.4780 0.5373 13584TIP3 H1 2261 8.785 9.597 9.522 0.2673 0.3328 1.3356 13584TIP3 H2 2262 8.788 9.722 9.437 -1.1415 -0.0970 0.6175 13585TIP3 OH2 2263 8.020 4.000 2.372 -0.0542 -0.3297 -0.4291 13585TIP3 H1 2264 8.041 3.921 2.422 1.1386 0.7858 0.9692 13585TIP3 H2 2265 7.976 3.969 2.294 -0.1885 -2.3219 0.3838 13586TIP3 OH2 2266 9.632 2.524 0.735 -0.4003 0.0784 -0.4892 13586TIP3 H1 2267 9.612 2.526 0.829 0.6562 0.9427 -0.2571 13586TIP3 H2 2268 9.547 2.514 0.692 -0.7947 -1.4830 0.5835 13587TIP3 OH2 2269 7.979 2.802 10.560 0.1773 0.0984 -0.1372 13587TIP3 H1 2270 8.055 2.858 10.575 1.4075 -1.5324 0.0014 13587TIP3 H2 2271 7.999 2.757 10.478 -0.1423 -1.0940 0.4232 13588TIP3 OH2 2272 8.022 8.830 10.451 -0.2435 0.0167 -0.4715 13588TIP3 H1 2273 7.952 8.887 10.418 1.3461 1.5400 -1.3691 13588TIP3 H2 2274 8.045 8.775 10.376 0.7554 0.8273 -0.7902 13589TIP3 OH2 2275 1.173 11.867 0.045 -0.3137 -0.7573 0.6653 13589TIP3 H1 2276 1.138 11.922 11.043 2.5581 0.7326 0.2308 13589TIP3 H2 2277 1.197 11.928 0.115 2.5561 -1.3654 0.3448 13590TIP3 OH2 2278 1.160 1.571 3.566 -0.1872 0.0057 -0.1588 13590TIP3 H1 2279 1.133 1.637 3.630 -1.5149 0.5777 -1.2677 13590TIP3 H2 2280 1.244 1.539 3.599 -0.6757 0.5070 1.6916 13591TIP3 OH2 2281 8.021 6.319 9.125 -0.6559 -0.1804 -0.4808 13591TIP3 H1 2282 8.003 6.280 9.211 0.1948 -0.8803 -0.6040 13591TIP3 H2 2283 7.980 6.405 9.129 0.9157 0.5675 1.3017 13592TIP3 OH2 2284 9.276 10.771 0.755 0.0007 0.5637 0.4910 13592TIP3 H1 2285 9.323 10.854 0.763 -1.0640 1.2086 0.3229 13592TIP3 H2 2286 9.249 10.749 0.844 1.1046 -0.1312 0.6819 13593TIP3 OH2 2287 5.954 3.301 9.628 -0.0923 -0.6557 -0.5235 13593TIP3 H1 2288 6.022 3.242 9.661 -0.0013 0.1525 0.8074 13593TIP3 H2 2289 5.872 3.253 9.643 0.1331 -1.5284 -1.9029 13594TIP3 OH2 2290 11.378 3.880 0.093 0.5646 -0.1045 0.3895 13594TIP3 H1 2291 11.436 3.931 0.038 2.9806 -0.6799 2.2473 13594TIP3 H2 2292 11.318 3.945 0.131 1.1938 0.7833 -0.0982 13595TIP3 OH2 2293 8.220 6.402 8.032 0.4600 0.2004 0.2966 13595TIP3 H1 2294 8.184 6.317 8.011 -3.0918 1.8728 -1.1220 13595TIP3 H2 2295 8.293 6.413 7.971 1.6050 -2.0878 1.1340 13596TIP3 OH2 2296 7.073 6.215 10.544 0.2040 -0.4284 -0.6481 13596TIP3 H1 2297 6.999 6.264 10.510 -2.3964 -0.7261 3.7965 13596TIP3 H2 2298 7.055 6.124 10.521 -1.9568 -0.7391 1.8465 13597TIP3 OH2 2299 8.041 4.428 3.268 0.7899 0.4419 -0.1545 13597TIP3 H1 2300 8.022 4.501 3.209 -1.3779 1.9545 2.1557 13597TIP3 H2 2301 8.121 4.455 3.314 1.2770 0.2663 -0.8933 13598TIP3 OH2 2302 1.023 7.644 2.463 -0.4813 0.8744 -0.0027 13598TIP3 H1 2303 1.074 7.704 2.409 -0.8635 0.9670 -0.2694 13598TIP3 H2 2304 1.015 7.689 2.547 -1.4816 1.5983 -0.4606 13599TIP3 OH2 2305 2.689 2.619 1.583 -0.3723 0.3946 -0.2060 13599TIP3 H1 2306 2.722 2.678 1.515 0.9892 0.8165 0.7825 13599TIP3 H2 2307 2.616 2.574 1.541 -0.3924 1.5679 -1.5302 13600TIP3 OH2 2308 9.611 4.787 8.975 -0.3833 0.3897 0.2248 13600TIP3 H1 2309 9.522 4.767 9.001 0.2779 -0.3600 2.0452 13600TIP3 H2 2310 9.663 4.712 9.004 0.8581 0.7922 -0.8075 13601TIP3 OH2 2311 6.169 4.850 2.408 -0.4704 0.3999 -0.2611 13601TIP3 H1 2312 6.116 4.925 2.378 -2.1054 -0.7222 -0.3040 13601TIP3 H2 2313 6.106 4.778 2.415 0.8741 -0.7112 0.7912 13602TIP3 OH2 2314 10.963 1.284 1.236 0.4817 0.2091 -0.2108 13602TIP3 H1 2315 10.994 1.372 1.217 0.6882 0.5085 1.3268 13602TIP3 H2 2316 11.022 1.226 1.187 0.3683 0.9087 -1.1973 13603TIP3 OH2 2317 2.040 2.834 10.379 -0.2257 -0.6139 0.4942 13603TIP3 H1 2318 2.078 2.765 10.435 -1.4485 -0.9256 0.9704 13603TIP3 H2 2319 2.010 2.901 10.441 1.0014 0.4128 0.0315 13604TIP3 OH2 2320 3.540 3.318 1.739 0.3761 -0.0732 -0.1806 13604TIP3 H1 2321 3.530 3.280 1.652 -2.1912 0.2245 -0.0797 13604TIP3 H2 2322 3.604 3.261 1.782 0.8799 -0.8617 -1.8923 13605TIP3 OH2 2323 2.844 0.717 9.395 -0.3172 -0.0540 -0.0268 13605TIP3 H1 2324 2.748 0.723 9.403 -0.3826 3.6676 -1.4476 13605TIP3 H2 2325 2.869 0.647 9.456 -3.6817 0.8803 2.7816 13606TIP3 OH2 2326 0.698 6.427 10.275 0.2747 -0.1077 0.2675 13606TIP3 H1 2327 0.704 6.453 10.367 0.7152 1.7883 -0.2439 13606TIP3 H2 2328 0.667 6.337 10.277 0.8704 -0.3084 2.2795 13607TIP3 OH2 2329 8.708 10.274 7.877 0.0964 -0.0400 0.2185 13607TIP3 H1 2330 8.658 10.310 7.951 1.5490 1.5386 0.5031 13607TIP3 H2 2331 8.670 10.188 7.862 -2.5995 1.0103 0.4910 13608TIP3 OH2 2332 5.970 11.980 10.483 -0.0310 -0.7752 0.1337 13608TIP3 H1 2333 5.905 11.929 10.435 -1.1710 0.0600 0.7421 13608TIP3 H2 2334 6.047 11.923 10.486 -0.0847 -1.0787 -2.1745 13609TIP3 OH2 2335 5.087 5.496 8.294 0.3719 0.1467 0.0039 13609TIP3 H1 2336 5.132 5.412 8.306 -0.0837 -0.3404 -1.4761 13609TIP3 H2 2337 5.140 5.543 8.231 0.4444 0.8621 0.5802 13610TIP3 OH2 2338 7.584 11.750 10.426 -0.1373 0.4630 -0.3256 13610TIP3 H1 2339 7.541 11.737 10.511 0.3996 1.0567 0.0499 13610TIP3 H2 2340 7.624 11.837 10.433 -0.3106 0.6283 -1.2893 13611TIP3 OH2 2341 11.697 4.017 3.463 0.6882 0.2394 -0.2454 13611TIP3 H1 2342 11.732 4.082 3.524 -0.2993 0.1389 0.4480 13611TIP3 H2 2343 11.615 3.988 3.503 -0.2481 0.5326 -1.8551 13612TIP3 OH2 2344 8.002 9.178 1.886 0.8737 0.0187 -0.5182 13612TIP3 H1 2345 7.999 9.156 1.793 2.4428 0.6705 -0.7519 13612TIP3 H2 2346 7.936 9.246 1.896 -1.0151 -1.6850 -0.6309 13613TIP3 OH2 2347 2.011 7.182 8.607 -1.2888 0.4194 -0.4480 13613TIP3 H1 2348 2.042 7.129 8.681 -0.3007 1.9188 0.2630 13613TIP3 H2 2349 2.088 7.193 8.551 -2.0535 -0.7946 -1.8077 13614TIP3 OH2 2350 6.730 1.363 8.482 -0.4301 0.0753 -0.3481 13614TIP3 H1 2351 6.797 1.336 8.546 -0.6363 1.5487 0.5349 13614TIP3 H2 2352 6.750 1.455 8.465 -0.9122 -0.0697 -1.7738 13615TIP3 OH2 2353 9.312 8.871 6.993 0.5034 0.1338 0.1043 13615TIP3 H1 2354 9.335 8.884 6.901 0.3804 0.6712 0.1473 13615TIP3 H2 2355 9.287 8.779 6.998 -1.2581 0.5259 -0.7939 13616TIP3 OH2 2356 5.520 10.693 8.678 0.0632 -0.1182 -0.2598 13616TIP3 H1 2357 5.531 10.777 8.721 -2.2795 1.3105 -2.1830 13616TIP3 H2 2358 5.546 10.709 8.587 0.1711 -1.6699 -0.5320 13617TIP3 OH2 2359 9.660 5.714 2.116 0.1656 0.0190 0.6745 13617TIP3 H1 2360 9.693 5.790 2.164 -1.5071 0.8508 0.5832 13617TIP3 H2 2361 9.591 5.749 2.059 -0.5087 -1.5290 0.4796 13618TIP3 OH2 2362 7.688 4.712 10.849 -0.1985 0.0737 -0.1944 13618TIP3 H1 2363 7.620 4.735 10.785 1.1261 -0.6548 -1.9484 13618TIP3 H2 2364 7.658 4.629 10.886 -1.3066 0.8262 0.6801 13619TIP3 OH2 2365 11.008 7.197 0.773 -0.0756 -0.0165 0.3068 13619TIP3 H1 2366 11.011 7.293 0.769 1.1979 -0.0892 -1.5042 13619TIP3 H2 2367 10.981 7.170 0.686 0.6104 -1.3360 0.4724 13620TIP3 OH2 2368 1.026 9.565 3.001 0.2527 0.2969 0.5861 13620TIP3 H1 2369 1.049 9.649 3.041 -1.6885 0.9727 0.3938 13620TIP3 H2 2370 0.990 9.514 3.073 2.3242 -0.8054 0.9194 13621TIP3 OH2 2371 6.605 12.014 0.806 -0.4409 -0.0996 0.2795 13621TIP3 H1 2372 6.526 12.047 0.848 -0.7985 -0.8964 0.2449 13621TIP3 H2 2373 6.590 11.920 0.795 0.7105 -0.3588 0.7282 13622TIP3 OH2 2374 6.138 2.902 1.972 0.1972 0.4755 -0.6035 13622TIP3 H1 2375 6.088 2.936 1.897 0.5129 -1.5446 -1.7981 13622TIP3 H2 2376 6.087 2.929 2.048 -0.5324 1.9645 -1.5505 13623TIP3 OH2 2377 5.312 1.727 0.381 -0.8103 -0.2669 0.2692 13623TIP3 H1 2378 5.291 1.674 0.457 -0.6573 -2.6828 -1.2781 13623TIP3 H2 2379 5.228 1.737 0.335 -0.4690 -1.0704 -0.5625 13624TIP3 OH2 2380 4.918 3.814 9.984 0.0511 0.2980 0.1918 13624TIP3 H1 2381 4.981 3.773 9.925 -0.8251 -0.0897 -0.4925 13624TIP3 H2 2382 4.905 3.750 10.053 -0.4384 -0.1045 -0.2647 13625TIP3 OH2 2383 7.719 5.772 4.198 -0.0758 -0.0157 0.4433 13625TIP3 H1 2384 7.778 5.702 4.172 -1.1222 -1.4678 1.7924 13625TIP3 H2 2385 7.646 5.768 4.136 0.5547 0.8889 -0.3871 13626TIP3 OH2 2386 11.176 0.136 0.972 0.6173 0.5213 -0.4328 13626TIP3 H1 2387 11.093 0.091 0.954 1.7856 -2.2453 0.5792 13626TIP3 H2 2388 11.229 0.120 0.894 0.3190 2.1354 -0.9999 13627TIP3 OH2 2389 1.001 11.385 2.815 -0.5626 0.7866 0.1611 13627TIP3 H1 2390 0.960 11.302 2.840 -1.2969 0.0909 -2.9920 13627TIP3 H2 2391 1.093 11.363 2.802 -0.8546 0.2832 -1.2072 13628TIP3 OH2 2392 4.265 0.995 1.721 -0.0782 -0.1162 0.3112 13628TIP3 H1 2393 4.350 1.038 1.730 0.2265 -0.0473 -2.1399 13628TIP3 H2 2394 4.201 1.062 1.745 0.4913 0.6185 -0.2018 13629TIP3 OH2 2395 2.266 5.290 2.872 0.3816 0.3980 0.1203 13629TIP3 H1 2396 2.336 5.230 2.898 0.9994 0.8425 -0.4690 13629TIP3 H2 2397 2.244 5.337 2.953 1.2406 0.7298 0.1729 13630TIP3 OH2 2398 7.742 6.752 9.671 -0.1971 0.2447 -0.7908 13630TIP3 H1 2399 7.750 6.724 9.579 -1.8650 1.2288 -1.2905 13630TIP3 H2 2400 7.676 6.692 9.708 -0.0869 0.3351 -0.4469 13631TIP3 OH2 2401 9.413 5.117 8.113 0.2288 0.3099 -0.5111 13631TIP3 H1 2402 9.423 5.089 8.204 1.4997 0.5708 -0.5505 13631TIP3 H2 2403 9.416 5.213 8.118 0.4833 0.3195 -0.8438 13632TIP3 OH2 2404 3.004 6.546 2.447 0.3395 -0.7206 0.0348 13632TIP3 H1 2405 2.984 6.458 2.480 -1.2750 -0.1986 0.5192 13632TIP3 H2 2406 3.098 6.543 2.428 0.5746 -2.1547 1.2326 13633TIP3 OH2 2407 1.554 11.378 10.783 -0.3693 0.3224 -0.0274 13633TIP3 H1 2408 1.472 11.423 10.803 -0.3918 0.0649 0.4732 13633TIP3 H2 2409 1.558 11.378 10.687 -2.5072 -2.3449 -0.2751 13634TIP3 OH2 2410 11.463 1.900 8.472 0.1871 0.1292 0.3875 13634TIP3 H1 2411 11.431 1.914 8.382 -0.1255 0.8824 0.6109 13634TIP3 H2 2412 11.500 1.811 8.470 -0.1678 -0.0145 -0.3827 13635TIP3 OH2 2413 8.645 0.113 9.886 -0.2961 -0.0491 0.0953 13635TIP3 H1 2414 8.551 0.098 9.875 -0.4659 1.3213 -0.5938 13635TIP3 H2 2415 8.651 0.202 9.922 0.7601 0.3302 -0.9282 13636TIP3 OH2 2416 11.329 4.864 9.915 -0.1702 0.4308 0.4084 13636TIP3 H1 2417 11.267 4.807 9.960 0.5681 0.1589 1.1048 13636TIP3 H2 2418 11.415 4.832 9.942 0.3178 0.0892 -1.4060 13637TIP3 OH2 2419 9.533 4.845 9.965 -0.2980 1.1553 -0.0259 13637TIP3 H1 2420 9.564 4.852 10.055 0.2946 1.4867 -0.2488 13637TIP3 H2 2421 9.492 4.759 9.960 1.3967 0.3092 0.0394 13638TIP3 OH2 2422 10.203 3.293 10.752 -0.5033 -0.0815 -0.2438 13638TIP3 H1 2423 10.292 3.315 10.780 -0.1911 0.0681 -1.2780 13638TIP3 H2 2424 10.180 3.215 10.801 0.2555 -0.1956 -0.0574 13639TIP3 OH2 2425 5.261 10.719 0.467 0.0461 -0.2854 -0.2034 13639TIP3 H1 2426 5.270 10.808 0.434 -1.8253 -0.0689 -0.2534 13639TIP3 H2 2427 5.332 10.670 0.425 0.1213 0.8361 -1.4468 13640TIP3 OH2 2428 0.400 10.602 0.249 -0.4248 -0.0465 0.0854 13640TIP3 H1 2429 0.364 10.534 0.306 -0.2362 2.5585 3.7282 13640TIP3 H2 2430 0.492 10.578 0.238 -0.6947 -1.1086 0.1018 13641TIP3 OH2 2431 5.253 11.136 7.709 0.3224 -0.2981 0.1007 13641TIP3 H1 2432 5.337 11.098 7.687 0.3021 -0.6736 0.6613 13641TIP3 H2 2433 5.235 11.107 7.798 0.6766 1.6575 0.8620 13642TIP3 OH2 2434 11.434 6.010 6.719 0.0419 -0.0134 0.1834 13642TIP3 H1 2435 11.483 5.959 6.783 0.9338 -0.0841 -0.5446 13642TIP3 H2 2436 11.357 6.040 6.767 0.9339 0.3529 1.4313 13643TIP3 OH2 2437 3.070 7.476 7.313 -0.4312 -0.3674 0.2308 13643TIP3 H1 2438 2.980 7.446 7.319 -0.1637 -0.8634 2.9034 13643TIP3 H2 2439 3.071 7.534 7.237 -3.1259 0.1227 0.4791 13644TIP3 OH2 2440 7.024 3.397 10.851 -0.1871 -0.3442 0.7690 13644TIP3 H1 2441 6.947 3.356 10.891 0.2873 -0.9193 1.1131 13644TIP3 H2 2442 6.988 3.464 10.794 -0.9926 -1.2360 0.1897 13645TIP3 OH2 2443 7.227 10.124 1.758 0.0731 -0.2313 0.1532 13645TIP3 H1 2444 7.162 10.146 1.690 -2.2188 -1.7583 1.6883 13645TIP3 H2 2445 7.179 10.131 1.840 2.8167 1.7566 1.7527 13646TIP3 OH2 2446 11.421 5.035 10.291 0.0636 -0.7377 -0.0270 13646TIP3 H1 2447 11.514 5.021 10.309 0.4024 0.3826 -0.7958 13646TIP3 H2 2448 11.401 5.119 10.331 0.5017 1.1305 -3.3824 13647TIP3 OH2 2449 5.179 9.657 2.986 0.6763 -0.4613 -0.6235 13647TIP3 H1 2450 5.092 9.623 3.005 0.3711 -0.0999 -1.3416 13647TIP3 H2 2451 5.164 9.732 2.929 1.2838 1.4092 1.5315 13648TIP3 OH2 2452 4.680 6.512 0.518 0.3211 0.0864 0.0860 13648TIP3 H1 2453 4.741 6.539 0.450 -0.6228 2.9420 0.2327 13648TIP3 H2 2454 4.661 6.592 0.567 -3.5631 -0.5625 -0.0109 13649TIP3 OH2 2455 6.810 9.534 3.431 0.0483 -0.4432 -0.1528 13649TIP3 H1 2456 6.811 9.619 3.387 0.2339 -0.0934 0.4995 13649TIP3 H2 2457 6.895 9.495 3.411 -0.3061 -0.7792 -1.0178 13650TIP3 OH2 2458 4.389 0.724 0.069 0.0555 0.4223 -0.0681 13650TIP3 H1 2459 4.471 0.723 0.117 -0.1225 -2.9595 0.3961 13650TIP3 H2 2460 4.412 0.698 11.048 -0.4413 -0.0580 -0.0629 13651TIP3 OH2 2461 0.932 0.013 6.555 0.0365 -0.1591 -0.1533 13651TIP3 H1 2462 0.840 12.168 6.534 0.1802 -0.6980 -0.4777 13651TIP3 H2 2463 0.968 0.059 6.479 -0.4070 1.9899 0.8691 13652TIP3 OH2 2464 3.039 11.721 7.876 0.1363 0.2059 0.0054 13652TIP3 H1 2465 2.990 11.652 7.831 0.6789 -0.2275 0.0607 13652TIP3 H2 2466 3.022 11.705 7.969 1.8129 -1.0808 0.1324 13653TIP3 OH2 2467 0.076 4.303 10.452 -0.4758 -0.2005 -0.0156 13653TIP3 H1 2468 0.096 4.256 10.533 -1.1488 0.8291 0.7849 13653TIP3 H2 2469 0.149 4.283 10.394 -1.4676 -3.4736 -0.3172 13654TIP3 OH2 2470 0.902 6.135 0.238 0.9113 0.2007 0.0878 13654TIP3 H1 2471 0.979 6.152 0.183 -0.5437 0.4444 -1.9486 13654TIP3 H2 2472 0.883 6.042 0.225 -0.0622 0.4990 -0.6648 13655TIP3 OH2 2473 9.052 4.419 1.343 -0.4853 0.3317 -0.5159 13655TIP3 H1 2474 9.026 4.417 1.251 0.7935 1.2895 -0.9326 13655TIP3 H2 2475 9.148 4.423 1.340 -0.3782 -0.6238 0.8839 13656TIP3 OH2 2476 11.941 2.153 9.979 -0.1484 0.0448 0.0901 13656TIP3 H1 2477 11.873 2.172 9.915 -1.5359 -2.6267 0.6173 13656TIP3 H2 2478 11.963 2.061 9.965 2.0890 0.3424 1.1480 13657TIP3 OH2 2479 7.326 3.919 2.941 -0.2174 0.2482 -0.3945 13657TIP3 H1 2480 7.274 3.896 2.864 -0.9509 -0.0269 0.1698 13657TIP3 H2 2481 7.332 4.015 2.938 0.9619 0.1624 -1.5457 13658TIP3 OH2 2482 10.125 6.978 7.918 0.6184 0.1423 0.0239 13658TIP3 H1 2483 10.164 7.030 7.849 1.8022 -2.2513 -1.2280 13658TIP3 H2 2484 10.031 6.983 7.902 0.7904 0.8230 -0.8197 13659TIP3 OH2 2485 4.589 8.024 9.923 -0.0585 -0.3403 0.1385 13659TIP3 H1 2486 4.658 7.959 9.909 -0.7823 -0.9360 -0.7939 13659TIP3 H2 2487 4.572 8.021 10.017 1.2148 -0.1330 0.3959 13660TIP3 OH2 2488 8.583 11.671 9.636 0.8164 0.4393 -0.0904 13660TIP3 H1 2489 8.579 11.705 9.725 1.5567 0.0150 0.1110 13660TIP3 H2 2490 8.648 11.601 9.640 0.4280 0.0233 -0.8351 13661TIP3 OH2 2491 3.826 5.047 10.967 -0.2152 0.8884 -0.3695 13661TIP3 H1 2492 3.753 5.035 10.906 0.5877 -0.7703 -1.0692 13661TIP3 H2 2493 3.866 5.129 10.939 -1.6944 1.7441 -0.0714 13662TIP3 OH2 2494 6.187 3.235 1.654 0.0379 0.2449 -0.1922 13662TIP3 H1 2495 6.270 3.193 1.632 -0.6002 -1.6197 0.7692 13662TIP3 H2 2496 6.208 3.328 1.661 2.0497 -0.1970 0.1163 13663TIP3 OH2 2497 11.037 10.851 7.792 0.5988 0.1025 -0.5548 13663TIP3 H1 2498 11.112 10.808 7.751 0.7521 0.1801 -0.3576 13663TIP3 H2 2499 11.050 10.838 7.886 -0.8367 -1.9250 -0.5670 13664TIP3 OH2 2500 10.960 1.455 0.319 -0.1606 0.5709 -0.1838 13664TIP3 H1 2501 10.995 1.373 0.354 0.7457 1.0163 -0.0229 13664TIP3 H2 2502 10.913 1.495 0.393 -0.3087 0.3633 -0.1657 13665TIP3 OH2 2503 9.757 10.537 8.049 -0.1037 0.0519 -0.2755 13665TIP3 H1 2504 9.825 10.580 7.998 -2.1423 0.9292 -2.4899 13665TIP3 H2 2505 9.713 10.608 8.095 0.2548 -0.4588 0.8701 13666TIP3 OH2 2506 2.470 1.376 9.791 -0.0724 -0.5520 -0.5942 13666TIP3 H1 2507 2.562 1.385 9.764 0.2258 1.4336 0.9092 13666TIP3 H2 2508 2.474 1.362 9.885 -1.2731 -2.9553 -0.8186 13667TIP3 OH2 2509 6.576 10.878 8.116 -0.3601 -0.0357 0.1103 13667TIP3 H1 2510 6.556 10.918 8.031 1.6179 0.8515 0.0066 13667TIP3 H2 2511 6.500 10.823 8.135 -1.0053 0.0138 -2.0599 13668TIP3 OH2 2512 2.672 0.734 0.884 0.1653 -0.0609 0.2689 13668TIP3 H1 2513 2.737 0.804 0.895 0.1944 0.0697 -0.6484 13668TIP3 H2 2514 2.709 0.678 0.816 -0.1708 -0.6084 0.5326 13669TIP3 OH2 2515 7.629 4.837 3.614 0.1695 -0.0664 0.4314 13669TIP3 H1 2516 7.716 4.840 3.576 -0.4803 -0.1760 -1.1562 13669TIP3 H2 2517 7.640 4.792 3.698 1.4478 -1.1256 -0.2774 13670TIP3 OH2 2518 2.327 8.446 9.716 0.1033 -0.6350 -0.6902 13670TIP3 H1 2519 2.237 8.452 9.685 0.0811 -0.6189 -0.6210 13670TIP3 H2 2520 2.322 8.398 9.798 0.3775 -2.4386 -1.6822 13671TIP3 OH2 2521 1.873 0.472 2.405 -0.1987 -0.2457 -0.0237 13671TIP3 H1 2522 1.908 0.406 2.347 0.9290 1.0434 -0.8772 13671TIP3 H2 2523 1.904 0.447 2.492 1.1088 -0.2717 -0.4797 13672TIP3 OH2 2524 6.031 6.808 2.979 0.0650 0.3113 0.3258 13672TIP3 H1 2525 5.967 6.773 3.041 -0.2203 0.2151 -0.0180 13672TIP3 H2 2526 6.013 6.761 2.897 1.5207 -0.7941 0.5932 13673TIP3 OH2 2527 3.308 1.751 1.900 -0.3921 0.3347 -0.1948 13673TIP3 H1 2528 3.276 1.668 1.863 0.3176 -1.0103 2.0480 13673TIP3 H2 2529 3.232 1.789 1.944 -0.1107 -0.4336 0.9774 13674TIP3 OH2 2530 1.716 0.153 8.004 -0.3935 0.0377 0.8782 13674TIP3 H1 2531 1.636 0.196 8.036 -0.7156 0.4609 -0.4588 13674TIP3 H2 2532 1.757 0.218 7.946 -1.2502 -1.6376 -1.7498 13675TIP3 OH2 2533 9.980 1.641 9.477 0.2196 0.3486 0.3231 13675TIP3 H1 2534 9.949 1.551 9.472 0.3292 0.1159 2.5635 13675TIP3 H2 2535 9.901 1.694 9.475 -0.0818 0.0021 1.6684 13676TIP3 OH2 2536 4.984 9.939 0.072 -0.0971 -0.6552 -0.0930 13676TIP3 H1 2537 4.905 9.927 0.125 -1.2924 1.2114 -1.3442 13676TIP3 H2 2538 5.022 9.852 0.066 -1.5937 -1.4557 1.2353 13677TIP3 OH2 2539 6.479 8.356 8.484 0.1073 0.1123 -0.1046 13677TIP3 H1 2540 6.442 8.444 8.495 1.3330 0.7270 -0.7180 13677TIP3 H2 2541 6.454 8.310 8.564 -0.5896 1.0037 0.2127 13678TIP3 OH2 2542 11.998 6.626 9.299 0.2742 -0.1382 -0.8238 13678TIP3 H1 2543 11.926 6.625 9.236 -1.5407 -4.3802 0.9022 13678TIP3 H2 2544 11.956 6.650 9.382 1.6832 0.9426 -0.3878 13679TIP3 OH2 2545 1.459 5.545 9.667 -0.3302 0.1814 0.2094 13679TIP3 H1 2546 1.545 5.505 9.654 -0.8581 -0.2659 -2.4723 13679TIP3 H2 2547 1.425 5.558 9.578 -2.4773 1.5943 1.1590 13680TIP3 OH2 2548 12.092 4.423 1.880 -0.8934 0.2438 0.1518 13680TIP3 H1 2549 12.083 4.475 1.959 -0.8862 0.0840 0.2577 13680TIP3 H2 2550 12.002 4.414 1.847 -0.9689 -0.2281 0.4874 13681TIP3 OH2 2551 11.912 2.612 0.580 -0.3980 0.2478 0.4172 13681TIP3 H1 2552 11.934 2.619 0.487 -0.3661 -1.8039 0.2283 13681TIP3 H2 2553 11.983 2.560 0.617 -1.6185 -1.0089 1.0897 13682TIP3 OH2 2554 4.278 4.878 9.682 0.0983 -0.2009 0.8510 13682TIP3 H1 2555 4.202 4.820 9.685 0.2446 -0.4734 -0.4128 13682TIP3 H2 2556 4.333 4.842 9.613 0.3363 1.2670 0.2464 13683TIP3 OH2 2557 0.399 12.111 2.340 -0.3435 0.1118 -0.2735 13683TIP3 H1 2558 0.368 12.142 2.255 -0.5219 0.2461 -0.1610 13683TIP3 H2 2559 0.413 12.017 2.328 -2.2378 -0.2531 0.0743 13684TIP3 OH2 2560 8.003 4.189 3.158 0.0989 -0.0001 -0.2012 13684TIP3 H1 2561 8.053 4.202 3.078 1.2793 1.0871 0.6731 13684TIP3 H2 2562 8.004 4.274 3.201 1.3217 -1.0119 1.9671 13685TIP3 OH2 2563 3.710 9.454 8.672 0.2804 -0.1848 -0.3629 13685TIP3 H1 2564 3.672 9.484 8.755 0.5193 0.0328 -0.3317 13685TIP3 H2 2565 3.640 9.466 8.608 0.3804 0.4651 -0.3551 13686TIP3 OH2 2566 6.751 6.450 8.856 -0.0007 -0.4722 -0.1245 13686TIP3 H1 2567 6.777 6.363 8.885 0.7870 0.1073 0.9943 13686TIP3 H2 2568 6.805 6.510 8.908 -2.7515 0.7928 1.4930 13687TIP3 OH2 2569 10.672 7.795 1.988 0.3430 0.9099 -0.3358 13687TIP3 H1 2570 10.616 7.872 1.986 0.2325 0.8335 -0.1759 13687TIP3 H2 2571 10.718 7.800 2.073 1.0549 1.3124 -0.7353 13688TIP3 OH2 2572 5.544 3.818 0.905 0.3162 -0.6025 0.0737 13688TIP3 H1 2573 5.544 3.897 0.851 0.9620 -0.7133 -0.0997 13688TIP3 H2 2574 5.528 3.850 0.994 -0.9264 -0.4368 -0.1956 13689TIP3 OH2 2575 9.359 7.073 10.899 -0.6031 -0.2577 0.3158 13689TIP3 H1 2576 9.320 7.149 10.943 -2.0499 -0.1590 -1.0327 13689TIP3 H2 2577 9.413 7.111 10.830 1.8673 -0.4049 2.0200 13690TIP3 OH2 2578 10.141 9.688 8.844 0.1617 -0.0465 -0.1925 13690TIP3 H1 2579 10.188 9.765 8.877 -1.4712 0.2603 1.5797 13690TIP3 H2 2580 10.117 9.639 8.923 -0.0147 -1.6784 -1.2154 13691TIP3 OH2 2581 10.528 0.985 0.947 0.3197 -0.2899 0.3920 13691TIP3 H1 2582 10.506 0.927 0.874 0.2313 0.5967 -0.3067 13691TIP3 H2 2583 10.607 1.031 0.918 -0.7991 1.4906 -0.0169 13692TIP3 OH2 2584 6.810 10.177 3.073 -0.0616 0.1042 0.3005 13692TIP3 H1 2585 6.790 10.217 2.988 -1.3066 1.0003 0.9872 13692TIP3 H2 2586 6.894 10.214 3.098 -0.2188 0.7035 -0.0360 13693TIP3 OH2 2587 11.564 5.922 7.201 -0.0953 0.2870 0.2307 13693TIP3 H1 2588 11.592 5.945 7.112 1.7696 -0.8731 0.4723 13693TIP3 H2 2589 11.510 5.844 7.189 0.8896 -0.4064 0.1501 13694TIP3 OH2 2590 10.409 6.240 9.131 -0.3540 0.0297 -0.7530 13694TIP3 H1 2591 10.396 6.266 9.222 -2.1371 -4.4756 0.5901 13694TIP3 H2 2592 10.333 6.277 9.085 -0.7802 0.3159 0.1426 13695TIP3 OH2 2593 6.954 0.694 8.613 -0.0272 0.4116 0.3881 13695TIP3 H1 2594 6.944 0.670 8.521 1.4543 2.2035 -0.3082 13695TIP3 H2 2595 6.865 0.690 8.649 -0.9522 1.5209 -1.6416 13696TIP3 OH2 2596 9.297 9.389 0.704 -0.1892 0.0766 0.3956 13696TIP3 H1 2597 9.382 9.345 0.701 0.1806 0.8228 -1.9043 13696TIP3 H2 2598 9.247 9.349 0.633 -1.1839 0.7815 0.6806 13697TIP3 OH2 2599 3.725 4.075 9.508 0.0153 0.1840 -0.4041 13697TIP3 H1 2600 3.649 4.109 9.555 0.8059 1.5927 -0.0752 13697TIP3 H2 2601 3.692 4.050 9.422 -1.0299 -0.3103 0.1341 13698TIP3 OH2 2602 7.656 8.791 2.448 -0.1497 0.0527 -0.1389 13698TIP3 H1 2603 7.686 8.829 2.365 1.5323 -0.1633 0.3328 13698TIP3 H2 2604 7.693 8.850 2.515 0.6418 -1.1546 0.5208 13699TIP3 OH2 2605 0.693 5.089 9.639 -0.0288 -0.3092 0.0353 13699TIP3 H1 2606 0.750 5.029 9.591 -0.9436 -0.2730 -1.1535 13699TIP3 H2 2607 0.613 5.093 9.586 -0.3209 1.2848 0.5374 13700TIP3 OH2 2608 0.541 11.828 2.854 -0.4593 0.1716 0.3463 13700TIP3 H1 2609 0.446 11.837 2.868 -0.7630 -1.3192 -0.5756 13700TIP3 H2 2610 0.570 11.917 2.831 -1.9385 0.3339 -1.0696 13701TIP3 OH2 2611 9.752 9.936 3.280 0.6562 0.2649 -0.5130 13701TIP3 H1 2612 9.660 9.907 3.284 0.8053 -0.2105 -0.4909 13701TIP3 H2 2613 9.775 9.955 3.371 -0.0066 2.2876 -0.7066 13702TIP3 OH2 2614 5.423 3.582 0.907 -0.0181 -0.4335 0.1484 13702TIP3 H1 2615 5.342 3.601 0.859 -1.2893 -0.5520 2.1300 13702TIP3 H2 2616 5.467 3.666 0.914 -0.7930 -0.0456 0.4572 13703TIP3 OH2 2617 3.959 4.896 0.475 0.1454 0.3918 0.1204 13703TIP3 H1 2618 3.894 4.939 0.530 -0.3525 -1.8749 1.4286 13703TIP3 H2 2619 3.914 4.818 0.441 0.8387 1.0748 -2.5375 13704TIP3 OH2 2620 1.068 5.926 10.002 -0.4495 0.0261 0.1836 13704TIP3 H1 2621 1.065 5.837 10.039 -0.0294 -0.8703 -1.8121 13704TIP3 H2 2622 1.076 5.912 9.908 0.3689 2.2061 -0.1156 13705TIP3 OH2 2623 0.875 7.282 9.289 0.4041 -0.2814 0.4497 13705TIP3 H1 2624 0.828 7.244 9.215 1.8450 0.0467 -0.6706 13705TIP3 H2 2625 0.861 7.376 9.281 -0.2025 -0.2976 1.1598 13706TIP3 OH2 2626 7.450 11.569 2.019 -0.1886 -0.0404 -0.1368 13706TIP3 H1 2627 7.462 11.525 2.103 -1.1734 0.2788 0.1852 13706TIP3 H2 2628 7.522 11.632 2.015 0.9281 -1.2950 -0.3707 13707TIP3 OH2 2629 2.378 10.662 10.346 0.8264 -0.0332 -0.3597 13707TIP3 H1 2630 2.366 10.616 10.429 -0.9169 0.4335 -0.3158 13707TIP3 H2 2631 2.319 10.738 10.352 0.9205 0.1875 -1.8889 13708TIP3 OH2 2632 1.149 2.865 2.678 0.1206 -0.2441 -0.1535 13708TIP3 H1 2633 1.231 2.891 2.635 -0.4038 0.3214 -0.8235 13708TIP3 H2 2634 1.099 2.821 2.609 0.0249 -0.9702 0.3655 13709TIP3 OH2 2635 2.645 10.943 0.041 -0.0465 -0.0123 -0.9607 13709TIP3 H1 2636 2.625 10.954 11.016 -2.5335 0.4158 -0.4449 13709TIP3 H2 2637 2.564 10.908 0.079 1.0457 -0.5660 0.9863 13710TIP3 OH2 2638 6.703 1.622 10.183 -0.0882 -0.0454 -0.4679 13710TIP3 H1 2639 6.694 1.555 10.251 -3.1828 -0.3912 -1.0555 13710TIP3 H2 2640 6.731 1.573 10.106 -3.1127 -0.9754 -1.1104 13711TIP3 OH2 2641 6.915 4.190 8.040 -0.4185 -0.3903 -0.1651 13711TIP3 H1 2642 6.910 4.141 7.958 -0.7742 -1.7267 0.6273 13711TIP3 H2 2643 6.901 4.124 8.108 -1.7431 0.9558 0.9134 13712TIP3 OH2 2644 6.227 2.032 10.427 -0.2520 0.4896 0.3361 13712TIP3 H1 2645 6.214 1.987 10.343 -2.9515 -0.4344 1.1454 13712TIP3 H2 2646 6.221 2.125 10.406 -0.5384 0.2823 -0.5442 13713TIP3 OH2 2647 6.649 12.023 9.312 0.3738 -0.2732 0.9876 13713TIP3 H1 2648 6.636 12.107 9.267 0.8002 -1.6163 -1.8784 13713TIP3 H2 2649 6.560 11.993 9.331 0.0884 -0.2328 -0.1757 13714TIP3 OH2 2650 8.084 4.380 0.648 -0.1070 -0.3658 0.0038 13714TIP3 H1 2651 8.144 4.320 0.603 1.4924 0.3177 1.1506 13714TIP3 H2 2652 8.115 4.467 0.625 0.0478 -0.0012 1.4983 13715TIP3 OH2 2653 1.781 3.231 9.486 0.6344 -0.2206 0.0737 13715TIP3 H1 2654 1.778 3.298 9.554 -0.0702 0.5151 -0.6562 13715TIP3 H2 2655 1.783 3.280 9.404 0.2870 -1.0969 -0.4777 13716TIP3 OH2 2656 8.669 7.149 8.879 0.7398 0.0561 0.2902 13716TIP3 H1 2657 8.681 7.215 8.947 0.9206 -0.6789 0.9894 13716TIP3 H2 2658 8.707 7.188 8.800 -0.3947 1.3399 0.3426 13717TIP3 OH2 2659 11.715 7.904 7.338 0.0860 -0.1144 -0.2097 13717TIP3 H1 2660 11.627 7.912 7.300 0.1002 -1.0818 -0.4547 13717TIP3 H2 2661 11.708 7.948 7.422 -1.0619 -1.4637 0.4443 13718TIP3 OH2 2662 6.777 8.307 10.181 0.0614 -0.3811 0.4044 13718TIP3 H1 2663 6.863 8.312 10.224 0.2445 0.3917 -0.0444 13718TIP3 H2 2664 6.745 8.219 10.203 1.1387 -0.8268 0.2506 13719TIP3 OH2 2665 7.919 4.999 3.987 0.2210 0.5854 -0.3969 13719TIP3 H1 2666 7.999 5.024 3.940 0.5214 -0.3577 -0.4120 13719TIP3 H2 2667 7.867 5.079 3.990 0.8870 1.0532 -0.9558 13720TIP3 OH2 2668 2.594 3.410 2.012 0.3451 -0.3048 0.1716 13720TIP3 H1 2669 2.523 3.430 2.072 -0.7096 -3.3592 0.1326 13720TIP3 H2 2670 2.670 3.455 2.049 -1.0848 1.1177 1.5369 13721TIP3 OH2 2671 8.314 8.538 10.522 0.0901 -0.6440 0.0755 13721TIP3 H1 2672 8.275 8.550 10.609 2.0775 -0.1473 0.9560 13721TIP3 H2 2673 8.406 8.523 10.540 0.6000 -0.1822 -1.9834 13722TIP3 OH2 2674 2.679 10.018 9.356 0.2103 0.0420 0.0338 13722TIP3 H1 2675 2.743 9.947 9.347 0.2368 0.3304 -4.5156 13722TIP3 H2 2676 2.721 10.082 9.413 2.6026 -1.1514 -0.2620 13723TIP3 OH2 2677 6.445 11.275 3.357 -0.0316 0.2114 0.4007 13723TIP3 H1 2678 6.540 11.261 3.360 0.0580 0.7491 0.2340 13723TIP3 H2 2679 6.410 11.218 3.426 0.4084 -0.0100 0.4464 13724TIP3 OH2 2680 6.161 5.429 9.437 0.1309 -0.1225 0.1085 13724TIP3 H1 2681 6.151 5.370 9.511 1.2575 -0.7241 -0.2034 13724TIP3 H2 2682 6.242 5.401 9.394 -0.6286 0.0433 -1.5044 13725TIP3 OH2 2683 6.985 5.341 1.568 0.0775 0.0038 0.6306 13725TIP3 H1 2684 6.924 5.366 1.498 -1.5491 -2.0369 1.2319 13725TIP3 H2 2685 6.967 5.403 1.638 1.6485 2.0061 -0.6281 13726TIP3 OH2 2686 7.493 7.779 10.036 0.3217 -0.3455 -0.1895 13726TIP3 H1 2687 7.499 7.758 10.129 -3.4903 -1.3556 0.0021 13726TIP3 H2 2688 7.489 7.693 9.992 0.0729 0.1029 -1.0768 13727TIP3 OH2 2689 8.671 4.692 10.375 -0.0668 -0.0419 0.6952 13727TIP3 H1 2690 8.695 4.606 10.340 0.6109 0.7180 -0.7868 13727TIP3 H2 2691 8.575 4.689 10.383 0.1023 -2.2099 4.2641 13728TIP3 OH2 2692 7.457 5.292 9.676 0.2970 0.2705 -0.9299 13728TIP3 H1 2693 7.481 5.381 9.699 3.0989 -0.3767 -1.0171 13728TIP3 H2 2694 7.540 5.247 9.661 -1.0237 -2.2468 -1.3600 13729TIP3 OH2 2695 7.440 11.416 9.044 0.3803 0.4453 0.2419 13729TIP3 H1 2696 7.495 11.413 8.966 -0.5662 0.5816 -0.4457 13729TIP3 H2 2697 7.357 11.379 9.016 -0.5033 1.9549 0.7351 13730TIP3 OH2 2698 4.735 0.621 9.632 0.0908 0.0373 0.3313 13730TIP3 H1 2699 4.816 0.671 9.622 -0.8788 1.5988 -0.0381 13730TIP3 H2 2700 4.724 0.576 9.548 0.2726 0.2995 0.1662 13731TIP3 OH2 2701 1.390 2.754 1.620 0.5856 0.6330 -0.0116 13731TIP3 H1 2702 1.306 2.801 1.626 -0.5168 -1.1584 -0.6193 13731TIP3 H2 2703 1.455 2.817 1.653 -1.2650 1.2729 2.8051 13732TIP3 OH2 2704 8.776 2.971 8.375 0.0188 -0.1081 -0.2951 13732TIP3 H1 2705 8.786 2.989 8.468 -1.7796 0.2526 -0.1444 13732TIP3 H2 2706 8.798 2.878 8.366 1.0132 0.0460 0.3253 13733TIP3 OH2 2707 4.477 2.449 3.921 1.0003 0.0283 -0.0318 13733TIP3 H1 2708 4.564 2.423 3.950 -0.0495 -1.5359 1.9420 13733TIP3 H2 2709 4.432 2.476 4.001 -1.2754 -2.1903 -0.4401 13734TIP3 OH2 2710 10.407 1.473 0.035 0.2686 -0.2700 0.0168 13734TIP3 H1 2711 10.494 1.438 0.053 -0.2202 -0.5762 2.0051 13734TIP3 H2 2712 10.373 1.418 11.032 1.4370 -0.5535 -0.3378 13735TIP3 OH2 2713 11.173 9.633 3.165 0.1765 0.2402 -0.0042 13735TIP3 H1 2714 11.156 9.677 3.249 0.9157 1.2664 -0.3626 13735TIP3 H2 2715 11.171 9.704 3.101 0.6743 -0.3719 -0.7086 13736TIP3 OH2 2716 6.855 11.992 3.080 0.2808 0.0400 0.4743 13736TIP3 H1 2717 6.896 12.078 3.090 0.5675 -0.2979 2.6001 13736TIP3 H2 2718 6.911 11.945 3.018 -0.3449 1.6119 -1.4141 13737TIP3 OH2 2719 8.717 10.293 0.140 -0.1823 0.3942 0.6054 13737TIP3 H1 2720 8.636 10.329 0.105 -0.5867 0.6649 1.7515 13737TIP3 H2 2721 8.782 10.362 0.126 -0.4286 0.6573 0.7354 13738TIP3 OH2 2722 5.394 0.492 7.605 -0.0210 0.2728 0.2429 13738TIP3 H1 2723 5.486 0.466 7.598 -0.3016 -0.4523 -0.8525 13738TIP3 H2 2724 5.396 0.588 7.599 0.7333 0.3339 1.1900 13739TIP3 OH2 2725 10.631 9.011 0.358 -0.1456 0.2451 0.2803 13739TIP3 H1 2726 10.703 9.054 0.312 0.3329 -0.6955 0.1391 13739TIP3 H2 2727 10.662 9.001 0.448 -0.2928 0.2609 0.3343 13740TIP3 OH2 2728 3.859 8.431 1.281 0.1235 -0.0180 0.0488 13740TIP3 H1 2729 3.936 8.485 1.298 -1.2615 3.1825 -2.8318 13740TIP3 H2 2730 3.889 8.365 1.219 0.9547 -0.0499 0.4697 13741TIP3 OH2 2731 10.775 8.357 2.785 -0.7929 0.2445 -0.0299 13741TIP3 H1 2732 10.695 8.393 2.823 -1.7868 1.3107 -2.9121 13741TIP3 H2 2733 10.810 8.299 2.854 -4.2603 -0.6782 1.1672 13742TIP3 OH2 2734 7.161 9.970 9.591 0.2366 -0.2997 0.8316 13742TIP3 H1 2735 7.223 9.908 9.629 -0.0335 -2.4508 -1.8834 13742TIP3 H2 2736 7.106 9.917 9.533 -1.1618 2.2286 -0.3409 13743TIP3 OH2 2737 5.364 7.060 9.728 -0.1732 0.5406 -0.1270 13743TIP3 H1 2738 5.444 7.008 9.738 -0.6167 -0.2872 -0.7874 13743TIP3 H2 2739 5.396 7.149 9.709 0.5930 0.1661 -0.6585 13744TIP3 OH2 2740 5.929 11.481 0.093 0.3780 0.0461 0.1058 13744TIP3 H1 2741 5.995 11.412 0.097 1.2411 0.6922 -1.8820 13744TIP3 H2 2742 5.943 11.532 0.173 2.3696 0.2255 -0.3095 13745TIP3 OH2 2743 0.119 0.437 7.546 -0.2197 0.2337 -0.3065 13745TIP3 H1 2744 0.134 0.528 7.523 0.6355 0.8194 2.2554 13745TIP3 H2 2745 0.206 0.399 7.555 -0.5568 -1.0276 -1.7960 13746TIP3 OH2 2746 4.360 2.692 2.776 0.1676 -0.0371 0.1370 13746TIP3 H1 2747 4.372 2.768 2.832 0.1767 0.1658 -0.1413 13746TIP3 H2 2748 4.270 2.664 2.792 -0.0489 0.4324 -0.2606 13747TIP3 OH2 2749 11.564 2.985 2.967 0.0023 0.3935 0.2881 13747TIP3 H1 2750 11.484 3.036 2.952 -1.4419 -1.5405 0.8765 13747TIP3 H2 2751 11.590 3.008 3.056 -0.4880 0.3106 0.4594 13748TIP3 OH2 2752 4.891 8.884 8.300 -0.2609 0.1510 0.0443 13748TIP3 H1 2753 4.877 8.803 8.348 -0.0701 0.1569 0.1116 13748TIP3 H2 2754 4.816 8.939 8.323 -1.6153 -0.8453 -1.8239 13749TIP3 OH2 2755 0.553 8.157 1.507 0.4787 -0.4250 -0.0595 13749TIP3 H1 2756 0.477 8.143 1.563 1.1101 -1.1185 0.6394 13749TIP3 H2 2757 0.518 8.206 1.431 -0.9367 -1.9662 -0.4584 13750TIP3 OH2 2758 6.847 1.780 2.315 0.2792 0.1655 0.3593 13750TIP3 H1 2759 6.868 1.869 2.289 1.7388 -1.1613 -3.7530 13750TIP3 H2 2760 6.924 1.750 2.364 0.5883 0.5944 0.1381 13751TIP3 OH2 2761 4.797 1.345 3.611 -0.5572 -0.0351 -0.3223 13751TIP3 H1 2762 4.875 1.373 3.562 -0.4569 -0.4493 -0.3994 13751TIP3 H2 2763 4.815 1.372 3.701 -0.2715 -0.2348 -0.3177 13752TIP3 OH2 2764 2.580 2.086 9.335 0.2012 -0.1717 -0.2454 13752TIP3 H1 2765 2.673 2.082 9.358 0.1414 0.1703 0.0583 13752TIP3 H2 2766 2.577 2.146 9.260 0.1028 0.6928 0.4295 13753TIP3 OH2 2767 1.492 3.610 1.036 0.5333 -0.6780 -0.2615 13753TIP3 H1 2768 1.558 3.601 0.968 -0.9637 -1.3763 -1.7131 13753TIP3 H2 2769 1.492 3.703 1.059 1.2641 -0.4897 -1.0112 13754TIP3 OH2 2770 2.072 4.231 10.695 0.7076 0.3104 0.4002 13754TIP3 H1 2771 2.003 4.181 10.739 1.4552 -0.9856 0.1686 13754TIP3 H2 2772 2.101 4.295 10.760 1.1725 -0.9654 1.5020 13755TIP3 OH2 2773 8.338 6.129 1.809 0.3320 -0.3916 0.1451 13755TIP3 H1 2774 8.368 6.217 1.788 -0.9542 0.3189 1.1097 13755TIP3 H2 2775 8.275 6.142 1.880 -1.0160 -1.9126 -0.6882 13756TIP3 OH2 2776 7.744 4.270 10.291 -0.0332 -0.4246 -0.0909 13756TIP3 H1 2777 7.740 4.217 10.211 -0.7925 0.3751 -0.5965 13756TIP3 H2 2778 7.833 4.303 10.294 -0.2669 0.3184 -1.1267 13757TIP3 OH2 2779 5.228 5.649 2.465 -0.3805 -0.5052 0.1556 13757TIP3 H1 2780 5.167 5.601 2.410 -0.7956 -0.4475 0.5603 13757TIP3 H2 2781 5.314 5.632 2.426 -0.6741 -0.3802 -0.5724 13758TIP3 OH2 2782 12.064 7.462 2.991 0.2991 0.3834 -0.6051 13758TIP3 H1 2783 12.120 7.511 3.052 1.1656 0.0665 -1.1395 13758TIP3 H2 2784 12.105 7.377 2.983 -0.6778 -0.1179 -0.4390 13759TIP3 OH2 2785 11.381 2.738 0.201 0.8951 0.2345 0.2111 13759TIP3 H1 2786 11.361 2.802 0.269 0.5145 0.9189 -0.5420 13759TIP3 H2 2787 11.473 2.755 0.179 0.2232 2.0688 -1.5540 13760TIP3 OH2 2788 5.170 8.267 1.922 -0.5406 0.1938 0.1335 13760TIP3 H1 2789 5.227 8.205 1.877 -0.7801 -0.0026 0.0986 13760TIP3 H2 2790 5.159 8.339 1.859 -2.4770 -0.9584 -0.9852 13761TIP3 OH2 2791 2.732 10.444 9.880 0.1583 0.2401 0.0178 13761TIP3 H1 2792 2.794 10.398 9.823 0.3981 -1.0322 1.2580 13761TIP3 H2 2793 2.780 10.457 9.962 -1.4010 -1.3963 1.2470 13762TIP3 OH2 2794 1.163 0.124 7.657 -0.5048 -0.4323 0.0941 13762TIP3 H1 2795 1.101 0.089 7.721 -0.2128 -0.9562 0.0940 13762TIP3 H2 2796 1.152 0.069 7.580 0.3856 -0.9240 0.3009 13763TIP3 OH2 2797 8.206 4.719 10.160 0.3100 0.5409 -0.0791 13763TIP3 H1 2798 8.130 4.724 10.219 -0.7721 -1.7626 -1.1182 13763TIP3 H2 2799 8.223 4.625 10.153 2.8619 0.9789 -0.4392 13764TIP3 OH2 2800 11.676 4.898 2.506 -0.4659 0.0051 0.0761 13764TIP3 H1 2801 11.689 4.858 2.420 -4.0501 -3.0601 0.7076 13764TIP3 H2 2802 11.763 4.901 2.545 1.3814 1.9958 -3.6710 13765TIP3 OH2 2803 9.304 6.573 2.470 -0.0436 0.7787 -0.0808 13765TIP3 H1 2804 9.291 6.479 2.482 1.1942 0.8843 3.0556 13765TIP3 H2 2805 9.249 6.596 2.395 -0.9461 -2.2870 -0.4828 13766TIP3 OH2 2806 4.859 11.226 1.783 0.2875 0.2899 0.8063 13766TIP3 H1 2807 4.893 11.308 1.818 0.3162 0.3833 0.5631 13766TIP3 H2 2808 4.935 11.168 1.777 0.8306 1.1421 -1.6073 13767TIP3 OH2 2809 11.871 2.752 6.935 0.1285 0.6789 0.4353 13767TIP3 H1 2810 11.826 2.799 6.865 -1.0743 0.3827 0.9784 13767TIP3 H2 2811 11.859 2.806 7.013 -1.3280 -0.4639 1.0807 13768TIP3 OH2 2812 1.823 11.943 2.564 -0.8416 -0.2218 -0.1238 13768TIP3 H1 2813 1.796 11.987 2.645 0.0544 -1.3833 0.8501 13768TIP3 H2 2814 1.803 11.851 2.580 0.7454 -0.6692 -0.6144 13769TIP3 OH2 2815 3.652 9.302 2.453 -0.4854 -0.5022 1.3686 13769TIP3 H1 2816 3.600 9.361 2.398 0.8229 -0.2605 0.3512 13769TIP3 H2 2817 3.597 9.223 2.462 -1.3147 0.0055 0.9078 13770TIP3 OH2 2818 7.275 10.625 0.526 0.0111 -0.2514 0.0199 13770TIP3 H1 2819 7.248 10.710 0.560 -0.0455 -0.3824 0.3056 13770TIP3 H2 2820 7.235 10.620 0.439 -1.5620 -0.7669 0.7223 13771TIP3 OH2 2821 3.845 4.872 10.543 0.1194 0.3563 -0.3607 13771TIP3 H1 2822 3.829 4.791 10.591 0.7730 0.9764 0.9598 13771TIP3 H2 2823 3.769 4.882 10.485 -0.5854 -0.5338 0.3935 13772TIP3 OH2 2824 7.578 0.178 2.161 0.4920 -0.4336 0.2331 13772TIP3 H1 2825 7.535 0.131 2.233 1.1611 0.4099 1.1898 13772TIP3 H2 2826 7.647 0.119 2.132 -1.5353 -2.0844 -1.7160 13773TIP3 OH2 2827 5.459 4.027 10.918 0.3723 0.0520 0.3337 13773TIP3 H1 2828 5.377 4.038 10.966 -0.2456 0.5417 -0.7863 13773TIP3 H2 2829 5.491 4.116 10.904 0.2364 -0.0375 -0.6417 13774TIP3 OH2 2830 8.542 11.590 10.181 0.7110 -0.3473 0.1707 13774TIP3 H1 2831 8.596 11.520 10.145 1.3342 0.4578 -0.5087 13774TIP3 H2 2832 8.461 11.547 10.208 0.6796 -1.1695 -1.1578 13775TIP3 OH2 2833 0.308 5.482 10.408 0.0338 0.1758 -0.0078 13775TIP3 H1 2834 0.299 5.575 10.432 -0.2690 0.4591 -1.1766 13775TIP3 H2 2835 0.260 5.473 10.326 -0.7083 -1.2269 0.5385 13776TIP3 OH2 2836 5.999 10.599 2.006 -0.1082 -1.0949 -0.3801 13776TIP3 H1 2837 6.044 10.683 1.994 0.0098 -1.1765 -0.5111 13776TIP3 H2 2838 6.031 10.566 2.090 0.7064 -1.5422 -0.8540 13777TIP3 OH2 2839 2.043 7.063 9.701 -0.0350 -0.3047 0.4258 13777TIP3 H1 2840 2.051 6.982 9.752 1.6312 -0.0209 0.6780 13777TIP3 H2 2841 2.115 7.059 9.639 -1.0046 0.1808 -0.7696 13778TIP3 OH2 2842 1.742 9.829 10.032 -0.0033 0.2124 0.1852 13778TIP3 H1 2843 1.784 9.841 9.947 -1.1760 -2.4042 -0.8821 13778TIP3 H2 2844 1.656 9.871 10.023 -0.1267 -0.0626 0.0842 13779TIP3 OH2 2845 2.347 3.385 9.336 -0.2666 -0.7023 -0.0071 13779TIP3 H1 2846 2.354 3.441 9.259 -1.8746 -0.2458 0.1424 13779TIP3 H2 2847 2.344 3.445 9.410 -1.6470 -0.9777 0.1820 13780TIP3 OH2 2848 3.151 6.449 3.291 -0.0414 0.4151 -0.1468 13780TIP3 H1 2849 3.070 6.479 3.332 0.2925 -0.7246 1.4322 13780TIP3 H2 2850 3.156 6.356 3.311 0.5331 -0.0482 -2.2020 13781TIP3 OH2 2851 3.477 9.460 8.513 0.0937 0.0588 -0.0449 13781TIP3 H1 2852 3.389 9.429 8.533 0.4919 -0.3186 1.2269 13781TIP3 H2 2853 3.464 9.536 8.457 -1.0948 0.7552 1.1310 13782TIP3 OH2 2854 7.086 3.120 8.856 -0.3483 -0.0108 0.0724 13782TIP3 H1 2855 7.002 3.133 8.900 0.6718 1.7865 1.6713 13782TIP3 H2 2856 7.120 3.209 8.844 1.9177 -0.7402 0.7139 13783TIP3 OH2 2857 7.260 3.579 0.931 -0.2675 -0.0752 0.0078 13783TIP3 H1 2858 7.278 3.657 0.983 -1.2393 0.7373 -0.8349 13783TIP3 H2 2859 7.168 3.586 0.908 0.4234 0.3524 -3.0012 13784TIP3 OH2 2860 9.723 4.226 0.937 -0.0323 -0.1829 -0.4746 13784TIP3 H1 2861 9.736 4.315 0.970 -1.0161 -0.3796 0.4694 13784TIP3 H2 2862 9.749 4.231 0.845 0.6444 0.8934 -0.2453 13785TIP3 OH2 2863 2.842 10.123 10.987 -0.7203 0.1180 -0.5282 13785TIP3 H1 2864 2.912 10.064 11.017 0.1667 1.9736 1.2327 13785TIP3 H2 2865 2.825 10.094 10.897 1.1543 -1.4570 -0.4660 13786TIP3 OH2 2866 7.615 0.940 2.960 0.2609 -0.5279 -0.9903 13786TIP3 H1 2867 7.701 0.981 2.957 -0.3976 0.8367 -2.0418 13786TIP3 H2 2868 7.633 0.846 2.949 1.7833 -0.5973 1.3004 13787TIP3 OH2 2869 9.892 11.379 10.346 0.3084 0.0052 0.3653 13787TIP3 H1 2870 9.852 11.417 10.267 0.0750 1.9607 1.3640 13787TIP3 H2 2871 9.943 11.305 10.314 -2.4299 -1.3476 -1.2309 13788TIP3 OH2 2872 4.365 8.718 10.681 0.3490 -0.6047 0.3631 13788TIP3 H1 2873 4.419 8.786 10.640 -1.7730 0.5386 -0.6974 13788TIP3 H2 2874 4.278 8.757 10.688 -0.3652 -2.3399 2.0933 13789TIP3 OH2 2875 9.988 2.742 2.214 -0.6090 -0.3104 -0.1442 13789TIP3 H1 2876 10.012 2.669 2.157 0.8442 -0.1883 0.2710 13789TIP3 H2 2877 10.024 2.820 2.170 0.6865 -0.2352 0.9711 13790TIP3 OH2 2878 10.570 0.010 7.909 -0.0240 -0.0701 0.8306 13790TIP3 H1 2879 10.552 0.094 7.867 -0.1996 -0.9214 -0.9032 13790TIP3 H2 2880 10.651 12.147 7.868 -0.4298 -1.1246 0.7781 13791TIP3 OH2 2881 4.957 5.192 7.953 0.2446 0.4092 0.2371 13791TIP3 H1 2882 4.992 5.270 7.910 1.3736 0.8703 1.8920 13791TIP3 H2 2883 4.917 5.226 8.033 -1.8985 -0.4111 -0.4289 13792TIP3 OH2 2884 2.135 3.336 0.502 -0.0892 -0.9469 0.5704 13792TIP3 H1 2885 2.039 3.328 0.498 -0.1967 0.4613 0.1428 13792TIP3 H2 2886 2.160 3.274 0.571 -1.4046 -0.6358 1.3790 13793TIP3 OH2 2887 0.997 2.314 2.300 0.2551 0.0494 0.7016 13793TIP3 H1 2888 1.041 2.293 2.383 -0.9775 0.6425 1.5277 13793TIP3 H2 2889 1.037 2.255 2.236 1.9484 0.2794 1.4942 13794TIP3 OH2 2890 8.099 0.487 0.852 -0.3185 -0.4368 -0.6664 13794TIP3 H1 2891 8.119 0.567 0.803 -0.1175 -0.5046 -0.6950 13794TIP3 H2 2892 8.050 0.518 0.928 0.3481 -0.2126 -0.3213 13795TIP3 OH2 2893 9.113 9.201 2.549 -0.1865 0.3585 0.7254 13795TIP3 H1 2894 9.032 9.151 2.559 0.0253 0.0037 0.6943 13795TIP3 H2 2895 9.173 9.163 2.613 0.2731 -0.0589 0.0652 13796TIP3 OH2 2896 6.407 4.152 1.367 0.5252 -0.0269 0.0950 13796TIP3 H1 2897 6.399 4.060 1.392 0.4245 -0.0240 0.0744 13796TIP3 H2 2898 6.356 4.160 1.286 0.5973 0.0308 0.0544 13797TIP3 OH2 2899 6.457 2.450 0.135 0.2044 0.5152 -0.2002 13797TIP3 H1 2900 6.506 2.441 0.054 1.5114 -0.3641 0.6510 13797TIP3 H2 2901 6.492 2.530 0.176 -0.5719 1.0539 -0.5589 13798TIP3 OH2 2902 0.019 7.158 9.324 -0.3149 0.2356 0.3157 13798TIP3 H1 2903 0.051 7.244 9.297 2.7872 -0.6299 0.8758 13798TIP3 H2 2904 0.033 7.102 9.248 -1.3213 -0.0116 0.3045 13799TIP3 OH2 2905 11.761 6.405 7.014 -0.1757 -0.4926 -0.2484 13799TIP3 H1 2906 11.796 6.492 6.997 -1.3956 -0.2678 -1.7543 13799TIP3 H2 2907 11.750 6.366 6.928 -2.4918 -0.9903 0.2149 13800TIP3 OH2 2908 6.365 4.304 2.819 0.2509 0.6242 0.0507 13800TIP3 H1 2909 6.450 4.347 2.829 0.2351 0.2790 1.8942 13800TIP3 H2 2910 6.387 4.213 2.800 0.2950 0.5012 0.6878 13801TIP3 OH2 2911 10.156 6.089 9.180 -0.0535 -0.5858 0.1407 13801TIP3 H1 2912 10.093 6.032 9.136 -0.3371 -1.1560 1.2386 13801TIP3 H2 2913 10.169 6.162 9.120 -0.7001 -1.1532 -0.7095 13802TIP3 OH2 2914 5.411 2.021 10.991 -0.5128 -0.3859 0.5607 13802TIP3 H1 2915 5.375 2.015 0.012 0.1229 -0.7385 0.7976 13802TIP3 H2 2916 5.435 1.932 10.968 2.5257 0.1120 1.3868 13803TIP3 OH2 2917 5.029 10.547 0.549 -0.2127 0.4314 0.4597 13803TIP3 H1 2918 5.108 10.597 0.526 -0.2767 0.1406 -0.4550 13803TIP3 H2 2919 4.988 10.528 0.464 -1.0061 0.1594 0.8984 13804TIP3 OH2 2920 3.339 9.316 0.572 0.0797 0.5237 0.0191 13804TIP3 H1 2921 3.402 9.351 0.635 -0.2434 3.5134 -1.1685 13804TIP3 H2 2922 3.254 9.338 0.609 -0.3169 -1.5923 0.5478 13805TIP3 OH2 2923 5.319 7.688 1.897 0.0290 0.2765 -0.2560 13805TIP3 H1 2924 5.241 7.637 1.874 -0.7066 1.1722 0.1760 13805TIP3 H2 2925 5.380 7.623 1.931 -1.4395 -0.1936 1.6848 13806TIP3 OH2 2926 4.745 9.730 7.581 0.2402 0.6402 0.1869 13806TIP3 H1 2927 4.834 9.700 7.601 0.1226 -1.2628 -1.8000 13806TIP3 H2 2928 4.737 9.721 7.487 -2.2000 0.3321 0.3625 13807TIP3 OH2 2929 0.358 6.772 7.653 0.7481 -0.4729 0.0920 13807TIP3 H1 2930 0.405 6.762 7.736 -0.5740 -1.9685 0.7135 13807TIP3 H2 2931 0.395 6.704 7.597 0.6376 -0.4024 -0.0652 13808TIP3 OH2 2932 2.354 6.655 3.005 -0.0899 0.4081 0.0568 13808TIP3 H1 2933 2.317 6.647 3.093 -2.3863 -1.0561 -0.9462 13808TIP3 H2 2934 2.446 6.631 3.016 -0.5284 -0.6368 1.9200 13809TIP3 OH2 2935 2.928 5.917 0.400 0.1957 -0.5950 0.9544 13809TIP3 H1 2936 2.912 5.864 0.322 0.4028 1.7734 -0.8037 13809TIP3 H2 2937 2.980 5.991 0.369 1.0343 0.0039 3.5345 13810TIP3 OH2 2938 8.482 10.344 10.276 -0.3620 -0.1944 -0.2053 13810TIP3 H1 2939 8.416 10.305 10.217 0.7867 -0.6570 -1.2254 13810TIP3 H2 2940 8.565 10.310 10.244 0.6929 2.6707 -0.8321 13811TIP3 OH2 2941 3.723 8.779 2.076 -1.4341 0.5063 -0.6575 13811TIP3 H1 2942 3.661 8.722 2.121 -0.3449 0.4408 0.8210 13811TIP3 H2 2943 3.767 8.722 2.013 0.3734 -0.6395 1.5054 13812TIP3 OH2 2944 7.473 8.708 2.174 0.1625 0.5304 -0.2112 13812TIP3 H1 2945 7.507 8.621 2.154 0.7981 1.0930 -1.6568 13812TIP3 H2 2946 7.381 8.704 2.148 0.5373 0.6992 -1.6488 13813TIP3 OH2 2947 6.827 0.130 3.653 0.0562 0.3815 -0.5372 13813TIP3 H1 2948 6.878 0.186 3.595 1.4510 -1.0585 -0.7589 13813TIP3 H2 2949 6.844 0.163 3.741 0.7876 0.3588 -0.6694 13814TIP3 OH2 2950 3.419 7.680 10.535 -0.4353 -0.3356 0.3538 13814TIP3 H1 2951 3.453 7.591 10.523 0.6035 0.1232 -0.2952 13814TIP3 H2 2952 3.350 7.670 10.600 1.2025 -1.2946 2.0606 13815TIP3 OH2 2953 12.094 10.113 3.562 -0.4553 0.2216 0.1778 13815TIP3 H1 2954 12.112 10.088 3.653 -1.1621 0.2018 0.3144 13815TIP3 H2 2955 12.005 10.148 3.564 -0.3136 0.6182 -0.4336 13816TIP3 OH2 2956 0.115 9.854 9.111 -0.2439 0.5613 -0.0424 13816TIP3 H1 2957 0.041 9.878 9.056 0.4050 -0.3863 -1.3968 13816TIP3 H2 2958 0.192 9.881 9.061 0.3535 1.8828 1.5041 13817TIP3 OH2 2959 6.204 4.893 1.184 -0.0137 0.2177 -0.0451 13817TIP3 H1 2960 6.131 4.886 1.246 0.3980 -1.2891 0.3140 13817TIP3 H2 2961 6.282 4.872 1.235 0.2166 -2.1984 -1.2307 13818TIP3 OH2 2962 1.572 2.453 1.104 -0.3275 0.4740 -0.1533 13818TIP3 H1 2963 1.632 2.467 1.177 0.5264 -2.4211 -0.1948 13818TIP3 H2 2964 1.599 2.518 1.038 -0.4170 2.4076 1.6058 13819TIP3 OH2 2965 6.499 1.015 3.096 -0.2392 0.1234 0.1162 13819TIP3 H1 2966 6.410 0.985 3.080 -0.2013 0.4878 -0.8067 13819TIP3 H2 2967 6.491 1.071 3.174 -0.5494 -1.0328 0.9489 13820TIP3 OH2 2968 5.155 9.891 7.764 0.3859 0.4887 0.6581 13820TIP3 H1 2969 5.241 9.887 7.805 0.5260 -0.6325 0.2801 13820TIP3 H2 2970 5.102 9.828 7.813 0.0284 0.5141 0.3109 13821TIP3 OH2 2971 4.933 0.868 2.449 0.5066 0.3147 0.3438 13821TIP3 H1 2972 5.011 0.835 2.404 1.3198 0.2947 1.7226 13821TIP3 H2 2973 4.860 0.829 2.401 1.3805 -1.5181 0.3858 13822TIP3 OH2 2974 9.623 10.944 0.868 0.1656 -0.4723 -0.0109 13822TIP3 H1 2975 9.546 10.948 0.811 0.3935 -0.3744 -0.3152 13822TIP3 H2 2976 9.613 11.019 0.927 0.0284 -0.4574 -0.0532 13823TIP3 OH2 2977 9.029 8.209 7.825 0.7730 0.1314 0.3170 13823TIP3 H1 2978 9.020 8.302 7.802 0.5060 0.6563 2.3485 13823TIP3 H2 2979 8.976 8.164 7.759 0.2340 1.4904 -0.2338 13824TIP3 OH2 2980 1.663 1.193 3.339 -0.3139 0.1091 -0.0297 13824TIP3 H1 2981 1.691 1.217 3.250 -1.3742 -2.7836 -1.2699 13824TIP3 H2 2982 1.633 1.275 3.377 1.1905 1.6668 -1.9058 13825TIP3 OH2 2983 10.474 7.146 9.726 0.8002 0.3156 -0.4600 13825TIP3 H1 2984 10.438 7.206 9.660 -0.7931 -0.4078 -0.2961 13825TIP3 H2 2985 10.403 7.085 9.744 1.4970 -0.0310 1.3097 13826TIP3 OH2 2986 6.322 4.409 4.040 0.0865 -0.5228 0.2152 13826TIP3 H1 2987 6.395 4.395 3.980 0.2106 -1.6321 0.5993 13826TIP3 H2 2988 6.323 4.333 4.098 -0.7800 -0.0765 0.8525 13827TIP3 OH2 2989 1.962 12.003 1.849 0.1837 0.6316 0.1797 13827TIP3 H1 2990 1.924 12.051 1.775 1.4104 -0.1702 -1.0096 13827TIP3 H2 2991 2.042 11.964 1.814 1.0570 0.6176 2.0741 13828TIP3 OH2 2992 2.214 9.639 2.070 0.0624 -0.0895 0.7479 13828TIP3 H1 2993 2.291 9.672 2.117 0.4264 2.3066 -1.3166 13828TIP3 H2 2994 2.143 9.697 2.096 0.3514 1.5299 -1.7545 13829TIP3 OH2 2995 12.078 11.471 3.455 -0.2943 0.1248 -0.4206 13829TIP3 H1 2996 12.043 11.411 3.390 0.6006 -0.8805 -0.0020 13829TIP3 H2 2997 12.105 11.548 3.404 -1.0426 0.0053 -1.0161 13830TIP3 OH2 2998 2.633 12.155 10.330 -0.4166 0.2855 -0.8536 13830TIP3 H1 2999 2.590 12.121 10.251 0.0531 0.0975 -1.0284 13830TIP3 H2 3000 2.585 0.068 10.349 0.2916 1.0230 -2.0818 13831TIP3 OH2 3001 1.542 12.041 7.930 -0.2513 -0.4847 0.1312 13831TIP3 H1 3002 1.551 12.135 7.920 0.3063 -0.6136 -0.6255 13831TIP3 H2 3003 1.608 12.003 7.872 0.3512 -1.3272 1.2952 13832TIP3 OH2 3004 3.795 1.858 2.392 0.5422 -0.3338 0.5397 13832TIP3 H1 3005 3.845 1.925 2.346 0.1601 -0.0546 0.5257 13832TIP3 H2 3006 3.814 1.871 2.484 -0.0402 0.2183 0.5886 13833TIP3 OH2 3007 4.990 2.717 7.550 0.0829 -0.1273 0.5375 13833TIP3 H1 3008 5.058 2.693 7.613 0.6755 1.7688 0.6874 13833TIP3 H2 3009 5.005 2.658 7.476 0.2824 -1.4198 1.5634 13834TIP3 OH2 3010 5.511 9.325 1.187 -0.0777 -0.6174 -0.6450 13834TIP3 H1 3011 5.593 9.352 1.146 -0.8863 -1.2102 -2.7907 13834TIP3 H2 3012 5.447 9.391 1.159 -0.3391 -0.0485 1.1608 13835TIP3 OH2 3013 9.053 7.978 8.812 -0.4282 -0.1495 0.4342 13835TIP3 H1 3014 9.002 8.030 8.750 0.0307 -0.1274 0.0755 13835TIP3 H2 3015 9.072 8.038 8.884 -0.2150 0.0756 0.1916 13836TIP3 OH2 3016 7.413 4.180 2.908 0.1144 -0.3535 -0.2662 13836TIP3 H1 3017 7.384 4.198 2.819 1.0942 -0.3388 -0.5998 13836TIP3 H2 3018 7.375 4.249 2.961 0.5470 0.3734 -0.8862 13837TIP3 OH2 3019 8.343 3.626 9.366 0.4549 0.8450 -0.1227 13837TIP3 H1 3020 8.421 3.596 9.414 2.2854 2.4328 -1.9487 13837TIP3 H2 3021 8.329 3.560 9.298 0.5666 0.8608 -0.1614 13838TIP3 OH2 3022 11.792 0.167 9.257 -0.3857 0.1459 0.0103 13838TIP3 H1 3023 11.867 0.227 9.252 -0.7199 0.4666 -1.6582 13838TIP3 H2 3024 11.830 0.085 9.290 0.3663 0.7759 0.7864 13839TIP3 OH2 3025 1.767 11.901 2.301 0.4370 -0.4094 -0.0828 13839TIP3 H1 3026 1.781 11.909 2.396 -0.1228 -0.5002 0.0103 13839TIP3 H2 3027 1.768 11.807 2.285 0.8486 -0.3816 -0.2163 13840TIP3 OH2 3028 8.025 12.096 2.862 -1.2122 -0.0407 -0.2645 13840TIP3 H1 3029 8.080 12.018 2.855 -0.3267 0.5278 0.0347 13840TIP3 H2 3030 7.951 12.079 2.804 -0.8888 -0.9805 -0.4196 13841TIP3 OH2 3031 9.816 2.213 0.217 0.0496 -0.7896 0.4368 13841TIP3 H1 3032 9.788 2.153 0.147 1.4425 -0.7340 -0.1933 13841TIP3 H2 3033 9.892 2.171 0.256 0.6192 0.2304 0.4562 13842TIP3 OH2 3034 0.521 1.392 9.542 0.1186 0.2679 0.3304 13842TIP3 H1 3035 0.489 1.341 9.468 2.6241 -1.1482 0.0890 13842TIP3 H2 3036 0.526 1.481 9.509 1.0343 -0.3104 -1.2376 13843TIP3 OH2 3037 3.878 8.594 8.752 0.3124 0.3435 -0.1567 13843TIP3 H1 3038 3.963 8.629 8.777 -0.6985 2.3404 0.6709 13843TIP3 H2 3039 3.823 8.607 8.829 -0.4062 -2.3181 -0.1148 13844TIP3 OH2 3040 3.556 0.235 9.201 0.0944 1.0327 -0.2266 13844TIP3 H1 3041 3.647 0.265 9.211 0.3811 -0.3720 2.4124 13844TIP3 H2 3042 3.564 0.143 9.174 -0.5261 0.8847 0.0710 13845TIP3 OH2 3043 4.328 5.556 1.666 -0.0519 -0.2786 -0.0352 13845TIP3 H1 3044 4.305 5.645 1.694 0.4520 -0.1741 0.0625 13845TIP3 H2 3045 4.256 5.502 1.697 0.5440 -0.1901 1.6020 13846TIP3 OH2 3046 4.098 3.672 10.789 -0.3405 0.3155 -0.1283 13846TIP3 H1 3047 4.123 3.581 10.798 -0.0737 0.3542 -0.4700 13846TIP3 H2 3048 4.154 3.719 10.851 -0.6439 0.2193 0.2193 13847TIP3 OH2 3049 6.140 11.074 0.846 0.1684 0.6292 0.0000 13847TIP3 H1 3050 6.156 11.068 0.940 -1.3352 -2.1352 0.1806 13847TIP3 H2 3051 6.088 11.153 0.835 0.9472 1.3650 1.3906 13848TIP3 OH2 3052 6.870 10.469 0.240 -0.0674 0.4922 0.0737 13848TIP3 H1 3053 6.797 10.499 0.185 -1.2779 0.3294 1.5364 13848TIP3 H2 3054 6.911 10.399 0.188 -0.2167 1.3424 -1.2554 13849TIP3 OH2 3055 3.048 0.472 7.974 0.0460 0.2333 -0.2552 13849TIP3 H1 3056 3.082 0.388 8.006 -0.9610 -0.0917 -0.0022 13849TIP3 H2 3057 3.037 0.458 7.880 1.1355 0.5349 -0.4412 13850TIP3 OH2 3058 1.533 8.754 8.592 -0.8479 -0.0075 0.2496 13850TIP3 H1 3059 1.608 8.716 8.638 -1.1518 -0.5772 0.2906 13850TIP3 H2 3060 1.527 8.705 8.510 1.1799 2.5887 -1.6236 13851TIP3 OH2 3061 10.625 1.767 9.098 -0.4526 -0.4663 -0.0647 13851TIP3 H1 3062 10.631 1.676 9.128 -0.1993 0.1762 1.9410 13851TIP3 H2 3063 10.693 1.813 9.147 -1.5194 1.0948 0.0107 13852TIP3 OH2 3064 11.983 0.925 9.150 -0.0483 -0.1305 0.3652 13852TIP3 H1 3065 11.926 0.980 9.096 -1.0976 -0.5655 1.0119 13852TIP3 H2 3066 11.948 0.837 9.140 1.3875 -0.6677 -0.3622 13853TIP3 OH2 3067 6.374 4.594 9.346 -0.7401 0.0452 -0.7898 13853TIP3 H1 3068 6.459 4.575 9.386 -1.2240 -0.8274 -0.1640 13853TIP3 H2 3069 6.392 4.595 9.252 0.0623 0.3991 -0.6449 13854TIP3 OH2 3070 3.820 9.648 1.805 -0.4945 -0.1696 0.4914 13854TIP3 H1 3071 3.801 9.742 1.805 1.0534 0.1778 1.2947 13854TIP3 H2 3072 3.871 9.634 1.885 0.6897 -1.3901 -0.4371 13855TIP3 OH2 3073 11.096 7.058 10.761 -0.6422 -0.2137 -0.0076 13855TIP3 H1 3074 11.087 7.153 10.775 0.2092 -0.1530 0.1687 13855TIP3 H2 3075 11.146 7.051 10.680 1.5323 -0.4548 1.2643 13856TIP3 OH2 3076 10.393 7.121 3.434 -0.2326 -0.8023 -0.1845 13856TIP3 H1 3077 10.368 7.054 3.371 -0.1140 -1.4442 0.4454 13856TIP3 H2 3078 10.484 7.141 3.411 -0.2170 -0.9663 -0.2718 13857TIP3 OH2 3079 3.788 11.692 2.492 0.3825 0.4383 0.3104 13857TIP3 H1 3080 3.819 11.610 2.530 1.1422 -0.4148 -1.9818 13857TIP3 H2 3081 3.832 11.760 2.543 2.0429 -0.6548 0.4110 13858TIP3 OH2 3082 10.795 9.193 0.229 -0.0310 -0.1367 0.0495 13858TIP3 H1 3083 10.844 9.204 0.147 -0.0140 -0.8410 -0.0402 13858TIP3 H2 3084 10.842 9.249 0.291 -0.0049 0.3569 -0.3992 13859TIP3 OH2 3085 8.240 2.126 0.151 0.4780 -0.2108 -0.0160 13859TIP3 H1 3086 8.245 2.211 0.194 1.4436 -0.2639 -0.0022 13859TIP3 H2 3087 8.326 2.115 0.109 0.8185 -1.6994 0.9892 13860TIP3 OH2 3088 8.316 10.952 8.814 -0.1681 0.3611 -0.0562 13860TIP3 H1 3089 8.259 10.904 8.875 -1.0587 -0.2354 -1.3276 13860TIP3 H2 3090 8.387 10.984 8.870 -1.7851 1.2644 1.6198 13861TIP3 OH2 3091 7.153 8.699 0.299 -0.3532 -0.1291 -0.0605 13861TIP3 H1 3092 7.120 8.619 0.259 1.2909 0.3220 -2.5336 13861TIP3 H2 3093 7.245 8.683 0.316 0.0307 1.2437 -0.6724 13862TIP3 OH2 3094 8.662 7.752 9.878 0.7786 -0.2475 -0.1364 13862TIP3 H1 3095 8.755 7.774 9.884 0.4792 0.7657 1.4612 13862TIP3 H2 3096 8.644 7.701 9.957 -0.2553 0.5846 0.2004 13863TIP3 OH2 3097 8.260 8.293 1.338 0.1554 -0.2000 0.0373 13863TIP3 H1 3098 8.166 8.313 1.340 0.2556 0.2418 0.2790 13863TIP3 H2 3099 8.275 8.243 1.418 -0.0096 -0.8891 -0.3547 13864TIP3 OH2 3100 3.768 6.926 0.954 -0.3388 -0.5372 -0.3764 13864TIP3 H1 3101 3.678 6.959 0.949 0.2032 1.3363 1.1253 13864TIP3 H2 3102 3.767 6.863 1.026 -0.2893 0.1083 0.1965 13865TIP3 OH2 3103 0.636 6.778 2.245 -0.2901 -0.2836 0.1142 13865TIP3 H1 3104 0.570 6.709 2.251 0.5291 -0.9536 2.4568 13865TIP3 H2 3105 0.601 6.849 2.300 0.0661 0.1557 -0.2148 13866TIP3 OH2 3106 7.883 3.142 1.707 0.1082 0.1766 0.5063 13866TIP3 H1 3107 7.970 3.109 1.686 0.6998 2.1491 -0.3252 13866TIP3 H2 3108 7.823 3.074 1.675 1.1856 0.6345 -2.8966 13867TIP3 OH2 3109 1.845 1.944 10.514 -0.4509 -0.2076 -0.2056 13867TIP3 H1 3110 1.856 1.985 10.600 0.0941 0.9778 -0.8255 13867TIP3 H2 3111 1.782 2.000 10.468 -1.1907 -1.1616 -0.3953 13868TIP3 OH2 3112 8.293 0.843 2.331 0.8996 0.0874 0.1500 13868TIP3 H1 3113 8.198 0.841 2.321 0.9086 2.2351 -0.8275 13868TIP3 H2 3114 8.313 0.762 2.378 -1.1167 -1.7764 -1.9317 13869TIP3 OH2 3115 0.226 3.500 1.942 -0.3559 0.6612 0.5282 13869TIP3 H1 3116 0.321 3.496 1.951 -0.3565 2.3091 1.6911 13869TIP3 H2 3117 0.204 3.591 1.959 -2.1424 0.3445 0.1036 13870TIP3 OH2 3118 1.077 8.077 0.901 0.3319 -0.0396 -0.5215 13870TIP3 H1 3119 0.993 8.037 0.925 0.1360 -0.0803 -1.2259 13870TIP3 H2 3120 1.083 8.155 0.956 0.2978 -0.5594 0.2347 13871TIP3 OH2 3121 5.425 8.008 2.380 -0.2315 -0.0093 -0.0800 13871TIP3 H1 3122 5.361 7.955 2.331 -0.3504 0.1370 -0.0805 13871TIP3 H2 3123 5.464 7.946 2.442 0.9633 -0.5579 -1.3325 13872TIP3 OH2 3124 3.006 4.494 9.403 -0.4045 0.1063 -0.1731 13872TIP3 H1 3125 2.992 4.585 9.378 -0.3283 -0.0450 -0.7946 13872TIP3 H2 3126 3.099 4.479 9.388 0.6505 1.1449 4.0467 13873TIP3 OH2 3127 3.096 2.666 1.939 0.3941 -0.4964 0.5930 13873TIP3 H1 3128 3.130 2.739 1.886 -0.7883 0.4744 1.1121 13873TIP3 H2 3129 3.014 2.642 1.897 0.4814 -1.1319 0.7798 13874TIP3 OH2 3130 2.294 11.354 0.384 0.1478 0.5472 0.0498 13874TIP3 H1 3131 2.305 11.263 0.412 0.7233 -0.3750 -2.8770 13874TIP3 H2 3132 2.270 11.401 0.464 -1.6731 -2.4131 1.3848 13875TIP3 OH2 3133 9.502 5.311 0.014 0.7388 -0.0060 0.2564 13875TIP3 H1 3134 9.440 5.293 11.011 0.1778 -1.0824 0.9962 13875TIP3 H2 3135 9.517 5.226 0.055 -0.4425 0.8589 2.6353 13876TIP3 OH2 3136 10.705 9.244 10.614 -0.7641 0.4134 -0.3924 13876TIP3 H1 3137 10.640 9.174 10.621 -2.0627 1.7037 1.4538 13876TIP3 H2 3138 10.667 9.317 10.664 1.5227 1.6873 -0.3880 13877TIP3 OH2 3139 2.781 1.365 8.488 0.1452 0.2610 0.1392 13877TIP3 H1 3140 2.743 1.343 8.403 3.5446 -0.4061 -1.3625 13877TIP3 H2 3141 2.823 1.450 8.475 1.4887 -0.2607 0.7983 13878TIP3 OH2 3142 1.542 6.410 0.678 -0.3095 -0.1593 0.2778 13878TIP3 H1 3143 1.502 6.492 0.705 -0.1537 -0.4273 1.3819 13878TIP3 H2 3144 1.468 6.351 0.663 -0.4290 0.2309 -0.7251 13879TIP3 OH2 3145 5.718 6.776 8.365 0.5971 0.5070 -0.0227 13879TIP3 H1 3146 5.751 6.866 8.371 0.0362 0.8535 -1.7856 13879TIP3 H2 3147 5.652 6.770 8.435 -0.0427 1.7713 -0.4997 13880TIP3 OH2 3148 1.217 9.308 2.365 0.6924 0.4057 0.1747 13880TIP3 H1 3149 1.159 9.335 2.294 0.9718 -0.5512 -0.4342 13880TIP3 H2 3150 1.263 9.388 2.390 -0.2632 0.9975 0.0871 13881TIP3 OH2 3151 4.708 7.704 2.308 -0.4245 0.0225 -0.0720 13881TIP3 H1 3152 4.768 7.777 2.323 0.8994 -0.8908 -0.7442 13881TIP3 H2 3153 4.647 7.707 2.382 1.3384 0.1102 1.4346 13882TIP3 OH2 3154 11.231 11.775 0.746 -0.2669 -0.3106 0.1618 13882TIP3 H1 3155 11.294 11.760 0.676 -0.6983 -0.7917 -0.1292 13882TIP3 H2 3156 11.169 11.702 0.740 -1.1090 0.3809 0.1582 13883TIP3 OH2 3157 7.131 7.388 1.054 0.1416 -0.4470 -0.3929 13883TIP3 H1 3158 7.082 7.347 0.982 -0.1700 0.5446 -0.7659 13883TIP3 H2 3159 7.206 7.430 1.011 0.6727 -0.9591 0.0297 13884TIP3 OH2 3160 8.672 12.030 0.453 0.6652 -0.5794 0.1732 13884TIP3 H1 3161 8.699 12.115 0.418 -0.8760 0.5046 1.4435 13884TIP3 H2 3162 8.582 12.019 0.420 0.9761 -1.9428 -0.3057 13885TIP3 OH2 3163 1.726 9.576 3.437 -0.1852 -0.2316 0.0540 13885TIP3 H1 3164 1.782 9.569 3.515 -0.9023 -1.5104 0.4936 13885TIP3 H2 3165 1.701 9.668 3.434 -1.3417 -0.3914 2.2459 13886TIP3 OH2 3166 4.142 9.685 3.916 0.1800 -0.0411 0.6621 13886TIP3 H1 3167 4.190 9.651 3.841 -0.1398 0.5886 0.1644 13886TIP3 H2 3168 4.049 9.673 3.893 0.0735 -1.2593 1.6145 13887TIP3 OH2 3169 6.831 1.549 1.634 -0.5382 -0.4704 0.0520 13887TIP3 H1 3170 6.826 1.642 1.613 -0.6985 -0.7329 -1.1183 13887TIP3 H2 3171 6.740 1.520 1.639 -0.4747 -0.8142 -0.7449 13888TIP3 OH2 3172 1.526 12.055 2.521 -0.6730 0.2635 0.3267 13888TIP3 H1 3173 1.506 11.963 2.508 2.4765 -0.8041 1.8151 13888TIP3 H2 3174 1.550 12.088 2.435 -0.3790 -0.7482 0.0142 13889TIP3 OH2 3175 10.016 3.686 8.303 -0.5561 0.1576 -0.6050 13889TIP3 H1 3176 10.079 3.651 8.365 -2.1021 1.0466 1.6264 13889TIP3 H2 3177 10.036 3.779 8.298 0.3407 -0.0915 -2.5070 13890TIP3 OH2 3178 6.301 5.671 1.526 -0.4209 0.3444 0.3891 13890TIP3 H1 3179 6.215 5.685 1.565 -1.2461 -0.7901 -0.9289 13890TIP3 H2 3180 6.351 5.626 1.594 -0.7238 1.3286 1.2965 13891TIP3 OH2 3181 11.041 12.057 7.974 -0.1964 0.2875 0.2089 13891TIP3 H1 3182 11.134 12.047 7.994 -0.0102 1.1394 -0.2096 13891TIP3 H2 3183 11.006 12.111 8.045 -0.1784 0.7517 -0.1381 13892TIP3 OH2 3184 6.631 7.045 9.420 -0.0282 0.4712 -0.3730 13892TIP3 H1 3185 6.543 7.079 9.409 0.2060 1.5885 1.0274 13892TIP3 H2 3186 6.679 7.114 9.466 1.1311 -0.7640 0.3517 13893TIP3 OH2 3187 9.273 7.610 2.558 0.1834 0.5397 -0.4556 13893TIP3 H1 3188 9.289 7.547 2.629 -0.0039 0.0211 -0.8658 13893TIP3 H2 3189 9.197 7.660 2.588 -0.2283 -0.0375 -0.5241 13894TIP3 OH2 3190 0.936 11.676 0.191 -0.0384 0.1720 0.1419 13894TIP3 H1 3191 0.841 11.665 0.190 0.0315 -4.5914 4.3185 13894TIP3 H2 3192 0.966 11.636 0.109 -1.5732 -0.3986 -0.1709 13895TIP3 OH2 3193 5.897 1.104 3.829 -0.3073 -0.1319 0.3878 13895TIP3 H1 3194 5.835 1.051 3.878 -0.7376 -0.0843 -0.0908 13895TIP3 H2 3195 5.896 1.066 3.741 0.1601 0.0215 0.3151 13896TIP3 OH2 3196 2.215 0.942 7.976 -0.2452 -0.6067 0.4625 13896TIP3 H1 3197 2.170 1.017 7.938 1.6944 0.2635 -0.2551 13896TIP3 H2 3198 2.258 0.899 7.901 0.5857 -1.0382 1.1647 13897TIP3 OH2 3199 1.259 9.447 3.105 -0.0443 -0.2628 -0.6614 13897TIP3 H1 3200 1.242 9.369 3.159 -0.0861 0.1310 -0.0940 13897TIP3 H2 3201 1.236 9.521 3.162 0.8323 0.1922 -0.8731 13898TIP3 OH2 3202 0.851 9.293 1.468 -0.2293 0.0721 -0.4450 13898TIP3 H1 3203 0.812 9.326 1.387 0.9748 1.6640 -0.4362 13898TIP3 H2 3204 0.945 9.296 1.452 0.0527 0.9649 1.1822 13899TIP3 OH2 3205 3.508 9.987 3.461 -0.3584 -0.6153 0.4335 13899TIP3 H1 3206 3.476 10.070 3.425 2.2910 -0.1851 -1.1707 13899TIP3 H2 3207 3.495 9.923 3.391 1.8115 -0.4868 -0.1627 13900TIP3 OH2 3208 5.515 6.352 8.718 -0.8336 0.0437 0.2336 13900TIP3 H1 3209 5.529 6.447 8.714 -0.1251 -0.0692 -0.0355 13900TIP3 H2 3210 5.553 6.326 8.801 -0.8706 -0.0309 0.2270 13901TIP3 OH2 3211 3.316 2.146 10.947 0.1218 -0.1958 0.0730 13901TIP3 H1 3212 3.231 2.104 10.929 0.0608 -0.1825 0.3268 13901TIP3 H2 3213 3.323 2.146 11.042 0.6430 -0.6527 0.0378 13902TIP3 OH2 3214 6.705 7.494 9.776 0.0634 0.4231 -0.2298 13902TIP3 H1 3215 6.769 7.423 9.766 -1.4065 -0.8134 -1.3800 13902TIP3 H2 3216 6.758 7.573 9.789 1.7515 -0.8585 1.0634 13903TIP3 OH2 3217 1.562 0.186 0.268 -0.4226 -0.0595 -0.6690 13903TIP3 H1 3218 1.537 0.132 0.193 0.5881 -0.5805 -0.6552 13903TIP3 H2 3219 1.560 0.127 0.343 -0.1949 0.1381 -0.5046 13904TIP3 OH2 3220 1.493 0.769 7.589 -0.0797 -0.0942 0.2247 13904TIP3 H1 3221 1.583 0.736 7.581 0.1636 0.1964 1.5151 13904TIP3 H2 3222 1.481 0.827 7.513 1.5792 1.5561 1.1573 13905TIP3 OH2 3223 1.874 9.888 1.675 -0.1393 0.2890 0.3414 13905TIP3 H1 3224 1.809 9.957 1.686 -0.8787 0.0590 -2.0068 13905TIP3 H2 3225 1.822 9.808 1.664 0.4848 0.0951 -1.5399 13906TIP3 OH2 3226 11.136 0.766 7.624 -0.2821 -0.4485 0.2582 13906TIP3 H1 3227 11.058 0.822 7.627 0.2471 0.3670 -0.5607 13906TIP3 H2 3228 11.208 0.823 7.651 0.0923 -1.0909 0.6476 13907TIP3 OH2 3229 6.692 2.384 10.263 -0.1916 -0.3316 0.3742 13907TIP3 H1 3230 6.650 2.316 10.316 1.3520 -0.5110 1.4078 13907TIP3 H2 3231 6.695 2.461 10.320 2.5805 -0.8691 1.0565 13908TIP3 OH2 3232 3.466 6.607 8.589 -0.1387 -0.0631 -0.1086 13908TIP3 H1 3233 3.493 6.557 8.512 0.4383 -0.6210 0.4362 13908TIP3 H2 3234 3.397 6.554 8.629 -0.0127 -0.0818 0.0862 13909TIP3 OH2 3235 0.351 8.162 7.969 0.1941 0.1284 -0.2001 13909TIP3 H1 3236 0.425 8.205 8.012 1.7012 -0.5959 -1.9227 13909TIP3 H2 3237 0.352 8.197 7.880 -1.2159 -0.3211 -0.4208 13910TIP3 OH2 3238 8.664 4.744 3.221 -0.0933 1.0486 0.0836 13910TIP3 H1 3239 8.663 4.777 3.131 0.9825 -0.6478 -0.5917 13910TIP3 H2 3240 8.753 4.760 3.251 -0.3323 1.2250 0.7183 13911TIP3 OH2 3241 4.750 9.384 9.014 0.2612 -0.2316 0.0408 13911TIP3 H1 3242 4.741 9.406 8.921 -0.7431 -1.4833 -0.1897 13911TIP3 H2 3243 4.713 9.296 9.021 -1.3770 0.5340 1.9284 13912TIP3 OH2 3244 0.902 2.957 0.634 0.9030 -0.3455 0.5058 13912TIP3 H1 3245 0.808 2.968 0.618 1.1600 0.3217 -0.6101 13912TIP3 H2 3246 0.940 2.939 0.548 2.2032 2.4652 0.3534 13913TIP3 OH2 3247 8.074 3.647 2.216 0.3634 0.5455 -0.3045 13913TIP3 H1 3248 8.151 3.664 2.162 0.6792 -1.7633 -0.7153 13913TIP3 H2 3249 8.071 3.551 2.223 -1.1858 0.6683 1.5934 13914TIP3 OH2 3250 7.032 3.854 9.313 0.0612 -0.2317 -0.2627 13914TIP3 H1 3251 6.956 3.809 9.276 0.9371 -1.3969 -0.6963 13914TIP3 H2 3252 7.047 3.928 9.255 -0.1839 -0.5344 -0.7180 13915TIP3 OH2 3253 8.418 5.485 9.974 0.1014 -0.3098 -0.3867 13915TIP3 H1 3254 8.390 5.394 9.987 2.0827 -1.2166 -2.0032 13915TIP3 H2 3255 8.401 5.502 9.881 2.1241 0.0375 -0.7416 13916TIP3 OH2 3256 1.100 3.270 3.514 -0.2032 0.0327 0.2726 13916TIP3 H1 3257 1.048 3.270 3.433 0.0673 -0.0251 0.0977 13916TIP3 H2 3258 1.128 3.361 3.525 4.1085 -0.6697 -2.5297 13917TIP3 OH2 3259 0.272 4.834 9.033 -0.0739 -0.0280 -0.5290 13917TIP3 H1 3260 0.238 4.802 8.949 0.1510 0.3917 -0.7873 13917TIP3 H2 3261 0.305 4.922 9.013 -0.8378 0.4433 0.1992 13918TIP3 OH2 3262 6.106 7.385 8.469 0.2639 0.2444 0.2984 13918TIP3 H1 3263 6.025 7.402 8.516 -0.7130 1.9547 -1.8126 13918TIP3 H2 3264 6.143 7.308 8.511 -2.0255 -0.0984 1.8528 13919TIP3 OH2 3265 4.540 10.473 2.973 0.0592 0.2615 -0.8155 13919TIP3 H1 3266 4.531 10.565 2.948 0.3912 0.0645 -1.6957 13919TIP3 H2 3267 4.618 10.470 3.027 -0.7773 0.7265 0.4646 13920TIP3 OH2 3268 1.602 9.887 2.255 -0.6159 0.4821 -0.1378 13920TIP3 H1 3269 1.618 9.816 2.192 -1.2058 -0.6082 0.9168 13920TIP3 H2 3270 1.594 9.965 2.200 0.4027 -0.1882 -1.2998 13921TIP3 OH2 3271 10.119 9.040 3.111 -0.6874 0.8351 0.0864 13921TIP3 H1 3272 10.047 9.069 3.055 -0.2336 0.4013 -0.7418 13921TIP3 H2 3273 10.188 9.105 3.097 0.9934 -1.3391 -3.1035 13922TIP3 OH2 3274 5.127 9.242 9.758 0.2139 0.0964 0.1462 13922TIP3 H1 3275 5.055 9.205 9.810 0.3346 -0.2852 0.0477 13922TIP3 H2 3276 5.086 9.311 9.706 -0.3810 -1.0576 -0.9691 13923TIP3 OH2 3277 2.119 3.599 9.950 -0.1608 -0.4074 0.2754 13923TIP3 H1 3278 2.205 3.634 9.974 -0.9625 2.7909 -1.0038 13923TIP3 H2 3279 2.059 3.640 10.013 -1.1204 0.2879 -1.0584 13924TIP3 OH2 3280 7.277 4.550 10.143 -0.0043 -0.3682 -0.2732 13924TIP3 H1 3281 7.226 4.503 10.210 -3.7433 1.5908 -1.5022 13924TIP3 H2 3282 7.278 4.491 10.068 -0.8175 -0.2903 -0.3534 13925TIP3 OH2 3283 8.832 5.798 8.149 0.4826 0.2348 -0.4252 13925TIP3 H1 3284 8.789 5.765 8.228 -0.8824 1.1688 -0.7388 13925TIP3 H2 3285 8.925 5.794 8.169 0.1599 0.6704 1.3192 13926TIP3 OH2 3286 6.798 3.855 0.200 -0.2778 -0.2604 0.5176 13926TIP3 H1 3287 6.756 3.901 0.127 -1.2164 -0.4625 0.9174 13926TIP3 H2 3288 6.836 3.924 0.254 1.3056 -0.1527 -0.6698 13927TIP3 OH2 3289 9.572 9.464 2.475 0.3648 -0.1503 0.0047 13927TIP3 H1 3290 9.522 9.484 2.396 -1.7324 1.1337 1.5264 13927TIP3 H2 3291 9.657 9.504 2.461 -0.5432 1.5667 -0.9363 13928TIP3 OH2 3292 10.093 3.803 3.541 0.7218 -0.2267 -0.4414 13928TIP3 H1 3293 10.068 3.881 3.592 0.7912 -0.2583 -0.3587 13928TIP3 H2 3294 10.186 3.815 3.524 0.8641 -0.5670 0.0598 13929TIP3 OH2 3295 11.493 9.849 10.758 0.0080 -0.5767 0.1577 13929TIP3 H1 3296 11.587 9.856 10.742 -0.2432 0.1124 -1.1543 13929TIP3 H2 3297 11.481 9.759 10.790 1.3254 -0.1029 2.1774 13930TIP3 OH2 3298 9.213 7.587 1.045 0.0847 0.0914 -0.0430 13930TIP3 H1 3299 9.145 7.586 0.979 -1.5531 -0.5138 1.5778 13930TIP3 H2 3300 9.283 7.532 1.009 -1.0343 -0.7512 -0.9873 13931TIP3 OH2 3301 1.455 11.340 2.136 -0.1605 -0.0512 0.3623 13931TIP3 H1 3302 1.548 11.355 2.154 -0.3491 1.1244 0.4571 13931TIP3 H2 3303 1.448 11.343 2.041 0.0073 -0.9360 0.3106 13932TIP3 OH2 3304 9.560 8.198 2.244 0.2399 0.3199 0.3025 13932TIP3 H1 3305 9.632 8.255 2.218 -0.3088 0.8495 -0.1014 13932TIP3 H2 3306 9.485 8.258 2.254 0.2001 0.0268 2.2155 13933TIP3 OH2 3307 7.519 6.553 1.169 0.2459 -0.2071 0.3065 13933TIP3 H1 3308 7.497 6.504 1.249 -3.1419 -1.3371 -1.1080 13933TIP3 H2 3309 7.507 6.645 1.193 -0.7487 -0.5259 1.1187 13934TIP3 OH2 3310 7.655 3.191 8.585 -0.7759 -0.3685 -0.4424 13934TIP3 H1 3311 7.711 3.191 8.507 -0.7888 -1.7883 -0.4802 13934TIP3 H2 3312 7.569 3.165 8.553 -1.0949 0.3152 -0.1465 13935TIP3 OH2 3313 8.820 4.054 1.527 -0.2234 -0.7327 -0.1299 13935TIP3 H1 3314 8.760 4.045 1.601 -2.6063 -0.4803 -1.9258 13935TIP3 H2 3315 8.841 3.963 1.503 -1.3555 -0.8771 -0.6026 13936TIP3 OH2 3316 11.131 10.729 2.503 0.6028 0.2428 0.2167 13936TIP3 H1 3317 11.061 10.757 2.444 2.3346 0.3680 -1.8875 13936TIP3 H2 3318 11.144 10.636 2.483 -0.0558 -0.2402 1.8302 13937TIP3 OH2 3319 6.807 2.085 1.919 0.3581 0.0483 0.0353 13937TIP3 H1 3320 6.869 2.142 1.966 -0.0208 -0.2488 0.9301 13937TIP3 H2 3321 6.722 2.109 1.955 0.0541 -0.1572 -0.5483 13938TIP3 OH2 3322 6.581 3.702 10.158 0.4758 0.1860 -0.0518 13938TIP3 H1 3323 6.577 3.670 10.249 -1.8869 -1.1604 -0.5282 13938TIP3 H2 3324 6.533 3.784 10.160 -0.2699 -0.2378 -0.1985 13939TIP3 OH2 3325 4.321 3.302 2.052 0.5975 -0.5365 -0.0638 13939TIP3 H1 3326 4.377 3.233 2.087 -1.5796 -2.0404 0.7342 13939TIP3 H2 3327 4.254 3.315 2.120 0.9945 2.5165 -0.1313 13940TIP3 OH2 3328 7.012 5.325 0.415 0.1329 -0.3724 -0.0075 13940TIP3 H1 3329 6.921 5.342 0.389 -0.2930 -2.3024 0.0609 13940TIP3 H2 3330 7.008 5.242 0.462 2.0664 -0.8960 -0.7004 13941TIP3 OH2 3331 6.536 11.319 9.550 -0.5603 0.2482 0.2853 13941TIP3 H1 3332 6.547 11.297 9.458 1.2347 3.5778 -0.4455 13941TIP3 H2 3333 6.584 11.250 9.597 -2.0552 -1.8628 -1.1115 13942TIP3 OH2 3334 6.343 6.588 10.150 0.5046 -0.4566 0.3048 13942TIP3 H1 3335 6.299 6.655 10.202 2.4407 1.0682 0.0509 13942TIP3 H2 3336 6.345 6.511 10.207 1.9488 0.9514 2.2829 13943TIP3 OH2 3337 5.742 1.726 10.867 -0.2331 -0.1738 -0.0791 13943TIP3 H1 3338 5.678 1.784 10.910 0.3659 0.3002 0.1988 13943TIP3 H2 3339 5.809 1.712 10.934 0.0939 -0.4329 -0.4591 13944TIP3 OH2 3340 1.237 6.992 9.125 -0.2073 -0.2527 -0.5766 13944TIP3 H1 3341 1.313 7.048 9.106 -0.3450 0.4741 0.8894 13944TIP3 H2 3342 1.164 7.035 9.080 -0.5573 1.5201 1.4980 13945TIP3 OH2 3343 9.704 2.635 3.889 0.3878 -0.0778 -0.0569 13945TIP3 H1 3344 9.782 2.617 3.837 -0.2135 0.7952 -1.3001 13945TIP3 H2 3345 9.667 2.548 3.909 0.8576 -0.4366 -0.7249 13946TIP3 OH2 3346 5.189 1.945 1.756 0.3994 -0.4810 -0.3899 13946TIP3 H1 3347 5.257 2.012 1.761 -1.6226 1.6783 -0.3628 13946TIP3 H2 3348 5.114 1.989 1.717 -0.9871 -2.8041 -0.5485 13947TIP3 OH2 3349 2.270 0.576 1.520 -0.2239 -0.1445 -0.3913 13947TIP3 H1 3350 2.238 0.562 1.609 1.1289 -0.6650 0.0410 13947TIP3 H2 3351 2.360 0.543 1.521 -0.8144 -2.0982 -2.4810 13948TIP3 OH2 3352 8.419 8.368 9.790 -0.3499 -0.3262 -0.2657 13948TIP3 H1 3353 8.401 8.352 9.883 -0.7238 1.0412 -0.0746 13948TIP3 H2 3354 8.507 8.333 9.776 -0.6224 -1.3142 0.3856 13949TIP3 OH2 3355 4.289 2.933 8.511 -0.0515 -0.1579 -0.4578 13949TIP3 H1 3356 4.256 2.986 8.438 0.9942 0.5717 -0.4197 13949TIP3 H2 3357 4.374 2.901 8.482 -0.0961 -0.7473 0.0311 13950TIP3 OH2 3358 11.974 1.039 7.980 -0.2713 0.2267 0.0534 13950TIP3 H1 3359 11.954 1.132 7.988 -0.4220 0.1087 1.1540 13950TIP3 H2 3360 12.069 1.035 7.976 -0.3043 0.5241 -1.4901 13951TIP3 OH2 3361 4.469 0.929 10.011 0.6789 -0.7486 0.5116 13951TIP3 H1 3362 4.415 0.983 9.953 -1.2873 0.1125 2.9778 13951TIP3 H2 3363 4.429 0.842 10.007 1.4584 -1.0857 -0.4770 13952TIP3 OH2 3364 0.575 2.153 9.507 -0.1860 -0.3094 0.0842 13952TIP3 H1 3365 0.627 2.100 9.447 -1.3816 0.1429 -1.4209 13952TIP3 H2 3366 0.639 2.211 9.550 0.7156 -0.7773 -0.6031 13953TIP3 OH2 3367 2.349 11.876 1.312 0.1622 -0.1558 0.1565 13953TIP3 H1 3368 2.369 11.856 1.220 -0.1528 4.7660 -1.3011 13953TIP3 H2 3369 2.433 11.870 1.356 0.4892 -1.7393 -0.6197 13954TIP3 OH2 3370 10.644 7.393 10.010 0.0567 -0.1585 -0.3038 13954TIP3 H1 3371 10.576 7.406 9.945 -0.9130 -1.7645 0.3218 13954TIP3 H2 3372 10.614 7.318 10.062 0.9955 0.7869 1.7324 13955TIP3 OH2 3373 11.024 6.449 8.918 -0.1767 0.1436 0.3763 13955TIP3 H1 3374 11.076 6.370 8.906 0.9328 1.0922 -1.5354 13955TIP3 H2 3375 10.942 6.432 8.872 0.4938 0.4708 -0.9716 13956TIP3 OH2 3376 7.016 1.069 3.750 -0.0914 -0.2621 -0.3521 13956TIP3 H1 3377 7.091 1.074 3.690 0.6641 0.1632 0.5929 13956TIP3 H2 3378 7.053 1.035 3.831 -0.4350 1.9825 0.8266 13957TIP3 OH2 3379 6.138 7.573 10.711 -0.0882 -0.4372 -0.6799 13957TIP3 H1 3380 6.062 7.594 10.657 -0.4344 -0.4089 -0.1834 13957TIP3 H2 3381 6.212 7.616 10.667 -0.7800 1.9689 0.4051 13958TIP3 OH2 3382 7.948 4.000 2.976 0.1239 0.0348 0.1366 13958TIP3 H1 3383 7.903 3.925 3.014 -2.0667 1.1903 -0.0077 13958TIP3 H2 3384 7.949 4.066 3.045 -0.4866 0.8301 -0.5935 13959TIP3 OH2 3385 6.040 8.312 9.839 0.0323 0.2334 -0.2299 13959TIP3 H1 3386 5.944 8.301 9.836 0.0879 -0.4526 0.2776 13959TIP3 H2 3387 6.061 8.357 9.757 -0.4600 -1.9335 -1.6364 13960TIP3 OH2 3388 10.155 8.586 8.729 0.3345 0.3078 0.0539 13960TIP3 H1 3389 10.131 8.603 8.820 -0.6812 1.1581 -0.3546 13960TIP3 H2 3390 10.150 8.671 8.686 1.3637 0.0157 -0.6856 13961TIP3 OH2 3391 4.157 4.326 0.835 0.2459 0.5001 -0.3885 13961TIP3 H1 3392 4.198 4.398 0.788 -0.5885 2.1675 1.3161 13961TIP3 H2 3393 4.182 4.248 0.785 -0.2961 2.0671 -3.3579 13962TIP3 OH2 3394 6.928 0.355 0.168 0.1999 0.0395 0.2904 13962TIP3 H1 3395 6.992 0.425 0.152 0.5441 -0.5068 -0.7842 13962TIP3 H2 3396 6.964 0.308 0.244 -0.0232 0.9902 1.0099 13963TIP3 OH2 3397 2.809 0.033 9.878 -0.2629 0.3092 1.0053 13963TIP3 H1 3398 2.871 12.132 9.903 0.0712 0.5645 0.8875 13963TIP3 H2 3399 2.735 12.155 9.840 -0.8034 -0.1077 2.4815 13964TIP3 OH2 3400 8.262 7.666 0.566 -0.3334 0.2919 0.0336 13964TIP3 H1 3401 8.169 7.688 0.573 -0.6709 -0.8423 -0.6574 13964TIP3 H2 3402 8.271 7.625 0.480 0.8750 0.6835 -0.0377 13965TIP3 OH2 3403 4.205 3.712 2.202 -0.5215 0.1784 -0.2056 13965TIP3 H1 3404 4.131 3.681 2.253 -1.2397 2.7310 0.4625 13965TIP3 H2 3405 4.280 3.704 2.261 -1.4254 3.6013 1.6775 13966TIP3 OH2 3406 5.056 8.527 7.841 -0.7145 0.5689 -0.1545 13966TIP3 H1 3407 4.975 8.550 7.886 0.2357 1.4104 1.1916 13966TIP3 H2 3408 5.121 8.589 7.874 0.4653 -0.0086 -1.2837 13967TIP3 OH2 3409 11.031 3.368 0.832 0.0891 0.0289 0.3830 13967TIP3 H1 3410 11.048 3.453 0.874 -1.0400 0.0967 0.7392 13967TIP3 H2 3411 10.955 3.384 0.776 1.4613 -0.0984 -1.6266 13968TIP3 OH2 3412 11.439 11.816 0.943 0.4294 0.2356 -0.7054 13968TIP3 H1 3413 11.347 11.820 0.917 0.0893 -0.9525 0.2646 13968TIP3 H2 3414 11.447 11.882 1.012 0.3916 0.5590 -1.0038 13969TIP3 OH2 3415 3.506 10.038 1.662 -0.1927 -0.1906 -0.0455 13969TIP3 H1 3416 3.483 10.110 1.722 -0.7669 -0.2326 -0.2041 13969TIP3 H2 3417 3.497 9.959 1.716 -2.0045 -0.3474 -0.4900 13970TIP3 OH2 3418 0.492 4.291 9.498 -0.2454 -0.1774 -0.0955 13970TIP3 H1 3419 0.586 4.284 9.479 -0.3994 -2.0166 -0.4103 13970TIP3 H2 3420 0.485 4.277 9.592 -0.2340 -0.4607 -0.1363 13971TIP3 OH2 3421 2.736 6.734 10.378 0.0614 0.2831 0.5165 13971TIP3 H1 3422 2.758 6.783 10.458 1.4847 -1.2738 1.1340 13971TIP3 H2 3423 2.646 6.703 10.394 0.1676 0.3531 1.3325 13972TIP3 OH2 3424 2.084 6.256 10.602 -0.1284 0.4563 -0.1696 13972TIP3 H1 3425 2.143 6.243 10.528 1.2375 -1.1300 1.1107 13972TIP3 H2 3426 2.024 6.182 10.599 -0.8216 1.0231 -0.3597 13973TIP3 OH2 3427 0.104 1.041 3.041 -0.4120 0.1824 -0.4308 13973TIP3 H1 3428 0.104 0.945 3.033 0.9279 0.1416 -0.2572 13973TIP3 H2 3429 0.028 1.060 3.096 1.2836 -1.1415 2.6740 13974TIP3 OH2 3430 5.344 8.317 0.956 0.2623 -0.3348 0.6165 13974TIP3 H1 3431 5.371 8.408 0.961 -1.5659 0.1987 1.3633 13974TIP3 H2 3432 5.300 8.310 0.871 0.1651 -0.4499 0.6758 13975TIP3 OH2 3433 3.012 4.379 2.556 0.0659 0.2817 0.4096 13975TIP3 H1 3434 3.084 4.317 2.572 0.6321 1.0927 1.1191 13975TIP3 H2 3435 2.944 4.354 2.619 0.1585 0.1655 0.4644 13976TIP3 OH2 3436 9.371 7.328 9.387 -0.5964 0.7077 -0.2488 13976TIP3 H1 3437 9.391 7.253 9.330 0.7905 1.5204 -0.8703 13976TIP3 H2 3438 9.443 7.389 9.373 -1.0514 1.6274 1.2060 13977TIP3 OH2 3439 9.778 9.301 10.902 0.1125 -0.1407 -0.1127 13977TIP3 H1 3440 9.739 9.318 10.987 -2.8961 0.5695 -1.5346 13977TIP3 H2 3441 9.761 9.208 10.886 -0.1298 -0.0623 -0.3149 13978TIP3 OH2 3442 0.836 6.918 8.742 0.3328 0.0592 0.0327 13978TIP3 H1 3443 0.865 6.856 8.808 0.7985 -2.0951 -2.0782 13978TIP3 H2 3444 0.829 7.002 8.789 2.0554 -1.0358 2.4282 13979TIP3 OH2 3445 2.212 12.033 1.512 0.4650 -0.2860 -0.1090 13979TIP3 H1 3446 2.255 11.980 1.445 0.1447 0.9498 -1.3351 13979TIP3 H2 3447 2.283 12.084 1.552 0.2194 2.1444 -2.4901 13980TIP3 OH2 3448 8.950 4.441 10.110 0.4378 0.0626 0.8854 13980TIP3 H1 3449 8.917 4.518 10.064 0.8258 -0.5710 -0.5194 13980TIP3 H2 3450 8.885 4.373 10.094 0.4481 -0.1036 1.5175 13981TIP3 OH2 3451 5.831 5.152 10.692 0.1664 -0.2568 0.0961 13981TIP3 H1 3452 5.738 5.134 10.679 0.2270 0.4658 -1.6121 13981TIP3 H2 3453 5.861 5.188 10.608 2.0708 -0.8070 0.4852 13982TIP3 OH2 3454 8.370 12.038 1.855 -0.0845 -0.3435 0.7361 13982TIP3 H1 3455 8.462 12.042 1.881 0.5839 2.2769 -1.5885 13982TIP3 H2 3456 8.358 11.948 1.825 1.7835 -0.6873 0.8822 13983TIP3 OH2 3457 1.346 10.455 10.307 0.1878 -0.0167 -0.1519 13983TIP3 H1 3458 1.432 10.440 10.345 -0.3367 -1.8425 0.4279 13983TIP3 H2 3459 1.360 10.452 10.212 0.9157 0.8644 -0.0854 13984TIP3 OH2 3460 9.179 3.535 10.356 0.2776 0.2074 0.0771 13984TIP3 H1 3461 9.233 3.539 10.435 1.4341 0.7361 -0.7178 13984TIP3 H2 3462 9.234 3.490 10.292 -0.2586 0.6817 -0.7298 13985TIP3 OH2 3463 6.957 4.238 0.908 -0.2821 0.0292 -0.5125 13985TIP3 H1 3464 6.954 4.223 1.003 -0.7808 0.1255 -0.5063 13985TIP3 H2 3465 6.879 4.192 0.875 0.0627 -0.2743 -0.9149 13986TIP3 OH2 3466 6.148 2.174 3.274 0.6179 -0.1589 -0.1464 13986TIP3 H1 3467 6.179 2.086 3.252 -0.0566 -0.5805 0.5553 13986TIP3 H2 3468 6.145 2.220 3.191 0.0291 -1.0996 -0.6569 13987TIP3 OH2 3469 1.161 10.358 8.221 -0.4895 0.0704 -0.5518 13987TIP3 H1 3470 1.220 10.415 8.171 -1.8645 2.2422 0.1401 13987TIP3 H2 3471 1.208 10.341 8.303 -0.9330 2.1971 0.2077 13988TIP3 OH2 3472 9.603 2.120 7.282 -0.3131 -0.0870 -0.0627 13988TIP3 H1 3473 9.569 2.110 7.371 -0.2073 2.5095 0.3236 13988TIP3 H2 3474 9.662 2.194 7.287 0.8638 -0.8292 -2.0219 13989TIP3 OH2 3475 11.953 9.442 8.866 0.3159 0.0545 0.5611 13989TIP3 H1 3476 12.003 9.362 8.879 -1.0487 -1.3735 -2.0698 13989TIP3 H2 3477 11.870 9.427 8.911 0.1571 0.1101 0.2876 13990TIP3 OH2 3478 1.961 11.765 6.596 0.3135 -0.6377 -0.1243 13990TIP3 H1 3479 2.045 11.806 6.574 0.4064 -0.0808 1.1984 13990TIP3 H2 3480 1.921 11.825 6.659 -0.9030 -1.1082 -0.4289 13991TIP3 OH2 3481 5.895 10.605 3.725 -0.0960 -0.3372 -0.0440 13991TIP3 H1 3482 5.875 10.517 3.758 1.4560 -0.2980 1.0870 13991TIP3 H2 3483 5.923 10.654 3.802 -0.7844 1.1308 -0.6885 13992TIP3 OH2 3484 6.613 4.588 0.049 0.0406 0.0553 0.0348 13992TIP3 H1 3485 6.616 4.683 0.035 -0.7223 -0.2373 -2.7232 13992TIP3 H2 3486 6.522 4.565 0.034 0.4385 -1.2671 -0.4542 13993TIP3 OH2 3487 8.279 9.547 10.603 0.2868 0.1877 -0.2392 13993TIP3 H1 3488 8.332 9.513 10.530 -0.0053 1.5137 -1.1173 13993TIP3 H2 3489 8.209 9.483 10.614 0.0586 0.1998 -1.4688 13994TIP3 OH2 3490 4.112 6.261 0.906 0.5595 0.0054 0.1170 13994TIP3 H1 3491 4.025 6.279 0.942 0.2469 -0.0233 -0.6001 13994TIP3 H2 3492 4.096 6.198 0.836 1.1675 -0.0348 0.0108 13995TIP3 OH2 3493 10.602 8.067 9.967 0.2923 0.2884 0.1046 13995TIP3 H1 3494 10.639 7.981 9.986 -1.0132 -0.3283 -0.0550 13995TIP3 H2 3495 10.601 8.112 10.052 -0.4228 -0.4230 0.4876 13996TIP3 OH2 3496 10.032 9.267 2.721 -0.0515 -0.4218 -0.9109 13996TIP3 H1 3497 9.995 9.287 2.807 -0.3194 -0.2111 -1.0759 13996TIP3 H2 3498 10.121 9.303 2.725 0.0923 -0.8155 -0.5632 13997TIP3 OH2 3499 2.841 4.655 9.717 0.3078 -0.1205 -0.2395 13997TIP3 H1 3500 2.925 4.702 9.719 0.8446 -1.0295 2.3267 13997TIP3 H2 3501 2.788 4.705 9.655 2.3898 1.0641 -1.2074 13998TIP3 OH2 3502 2.133 9.846 1.799 0.2721 0.0854 0.0084 13998TIP3 H1 3503 2.129 9.866 1.892 1.0494 -0.0472 0.0739 13998TIP3 H2 3504 2.049 9.876 1.764 -0.6522 -1.2253 1.0117 13999TIP3 OH2 3505 2.542 11.574 2.460 0.4543 -0.0659 0.3877 13999TIP3 H1 3506 2.543 11.510 2.532 -0.0755 -0.8029 -0.2506 13999TIP3 H2 3507 2.573 11.525 2.384 0.3676 0.5338 -0.0392 14000TIP3 OH2 3508 0.088 6.523 1.572 0.1459 0.6469 0.3897 14000TIP3 H1 3509 0.155 6.558 1.514 -1.5424 2.8251 -0.4104 14000TIP3 H2 3510 0.092 6.580 1.649 -1.5259 1.6416 -0.2020 14001TIP3 OH2 3511 1.208 6.835 7.859 -0.1196 -0.4578 0.1558 14001TIP3 H1 3512 1.233 6.919 7.896 0.4082 -1.2094 1.5686 14001TIP3 H2 3513 1.114 6.828 7.876 -0.0332 -0.4439 0.6543 14002TIP3 OH2 3514 3.950 1.919 8.749 -0.8301 0.0148 0.4884 14002TIP3 H1 3515 3.881 1.876 8.800 -1.1214 1.7284 1.6528 14002TIP3 H2 3516 4.002 1.966 8.815 0.4505 0.0859 -0.5412 14003TIP3 OH2 3517 7.071 10.161 3.178 1.0357 -0.0384 0.1160 14003TIP3 H1 3518 7.101 10.117 3.258 1.2025 -1.7505 -0.8495 14003TIP3 H2 3519 7.124 10.122 3.108 0.7737 1.3120 -0.8645 14004TIP3 OH2 3520 10.134 11.343 9.140 -0.4461 -0.4164 -0.6197 14004TIP3 H1 3521 10.124 11.298 9.056 1.0370 0.5237 -1.3563 14004TIP3 H2 3522 10.184 11.421 9.118 0.5807 -0.5052 1.2747 14005TIP3 OH2 3523 2.301 11.046 10.446 -0.5628 -0.0488 -0.4515 14005TIP3 H1 3524 2.205 11.046 10.455 -0.5039 -0.3774 0.2087 14005TIP3 H2 3525 2.319 11.120 10.388 -1.0811 1.2017 0.9141 14006TIP3 OH2 3526 5.286 8.305 8.748 -0.0195 -0.5639 -0.0352 14006TIP3 H1 3527 5.198 8.317 8.784 -0.1544 -0.2057 -0.4746 14006TIP3 H2 3528 5.344 8.304 8.824 -0.1837 1.2390 0.1651 14007TIP3 OH2 3529 5.713 10.631 1.251 -0.5213 -0.0458 -0.2204 14007TIP3 H1 3530 5.662 10.552 1.231 -0.4888 -0.5134 1.3671 14007TIP3 H2 3531 5.664 10.702 1.210 -0.7066 -0.8376 -1.4368 14008TIP3 OH2 3532 7.899 10.556 0.767 -0.0415 0.0313 0.0494 14008TIP3 H1 3533 7.864 10.520 0.849 0.6820 0.7820 0.7031 14008TIP3 H2 3534 7.869 10.647 0.767 1.0288 0.3903 0.1145 14009TIP3 OH2 3535 5.410 11.359 0.668 0.0485 0.4038 0.2425 14009TIP3 H1 3536 5.488 11.383 0.618 -0.8652 -1.8211 -2.4904 14009TIP3 H2 3537 5.348 11.430 0.650 1.0810 1.7931 1.8195 14010TIP3 OH2 3538 8.636 2.331 9.222 0.0320 0.2013 0.5129 14010TIP3 H1 3539 8.635 2.273 9.145 -0.1061 1.3374 -0.3792 14010TIP3 H2 3540 8.673 2.278 9.292 -0.8612 -1.2310 -0.0477 14011TIP3 OH2 3541 5.056 0.796 2.944 -0.3073 0.2863 0.3702 14011TIP3 H1 3542 5.003 0.717 2.939 -0.4664 0.4586 -2.5932 14011TIP3 H2 3543 5.120 0.779 3.013 -0.8456 -2.0923 0.3357 14012TIP3 OH2 3544 3.416 3.634 2.660 -0.0131 -0.1743 -0.4626 14012TIP3 H1 3545 3.397 3.701 2.726 -0.7620 -1.2376 0.4417 14012TIP3 H2 3546 3.374 3.555 2.694 -0.2066 -0.8069 -2.1159 14013TIP3 OH2 3547 0.806 9.859 8.538 -0.3469 -0.4253 0.4821 14013TIP3 H1 3548 0.714 9.841 8.517 -0.1114 -0.0851 -0.9957 14013TIP3 H2 3549 0.809 9.954 8.552 0.0713 -0.1361 -1.3312 14014TIP3 OH2 3550 6.424 6.961 1.178 0.1750 0.1772 0.4107 14014TIP3 H1 3551 6.341 6.915 1.191 -0.3854 1.0602 0.0662 14014TIP3 H2 3552 6.413 7.007 1.095 1.1648 -0.0079 0.1657 14015TIP3 OH2 3553 6.941 1.697 2.068 -0.5472 -0.0261 0.0579 14015TIP3 H1 3554 6.898 1.709 2.153 -2.0590 -0.8019 -0.5520 14015TIP3 H2 3555 6.879 1.732 2.004 0.7588 0.9543 -0.7280 14016TIP3 OH2 3556 1.465 5.751 1.618 0.2097 -0.5799 -0.4606 14016TIP3 H1 3557 1.461 5.698 1.538 -0.4242 -0.0512 -0.7849 14016TIP3 H2 3558 1.555 5.743 1.647 0.2448 -1.4612 -0.7671 14017TIP3 OH2 3559 8.955 10.650 2.702 -0.1816 -0.1209 0.0221 14017TIP3 H1 3560 8.983 10.664 2.792 0.9393 1.9270 -0.5969 14017TIP3 H2 3561 8.865 10.683 2.699 -0.6913 -1.3690 0.6406 14018TIP3 OH2 3562 11.512 6.028 0.023 -0.1670 0.1597 0.1642 14018TIP3 H1 3563 11.421 6.003 0.008 -0.4258 -0.9535 2.9160 14018TIP3 H2 3564 11.509 6.124 0.029 -0.5590 0.3971 -2.7374 14019TIP3 OH2 3565 10.507 4.384 8.092 -0.2466 -0.2578 0.1801 14019TIP3 H1 3566 10.561 4.319 8.138 -2.2539 -0.2473 2.7837 14019TIP3 H2 3567 10.424 4.339 8.076 -0.8659 0.9586 -0.1098 14020TIP3 OH2 3568 1.300 1.164 8.887 0.8127 0.3377 -0.6240 14020TIP3 H1 3569 1.260 1.233 8.940 -0.3725 -1.2445 0.6528 14020TIP3 H2 3570 1.234 1.142 8.821 1.4259 0.8242 -1.4138 14021TIP3 OH2 3571 0.028 2.674 10.780 0.4485 0.2457 -0.2904 14021TIP3 H1 3572 0.116 2.672 10.817 0.7423 0.5482 -0.9715 14021TIP3 H2 3573 0.014 2.586 10.745 0.1886 -0.0276 0.4766 14022TIP3 OH2 3574 3.573 10.743 7.569 -0.1893 0.0953 -0.1300 14022TIP3 H1 3575 3.582 10.776 7.479 0.0470 -1.0327 -0.5347 14022TIP3 H2 3576 3.478 10.740 7.583 -0.2274 2.0286 0.3548 14023TIP3 OH2 3577 11.535 11.228 3.569 0.1288 -0.1280 -0.0400 14023TIP3 H1 3578 11.509 11.248 3.659 -0.9892 0.6960 -0.5176 14023TIP3 H2 3579 11.553 11.134 3.569 -1.5724 -0.4894 0.6622 14024TIP3 OH2 3580 4.731 11.261 1.309 0.0374 -0.2897 -0.2767 14024TIP3 H1 3581 4.812 11.311 1.316 -0.7195 0.9281 0.0638 14024TIP3 H2 3582 4.723 11.241 1.216 -0.1789 1.1842 -0.6030 14025TIP3 OH2 3583 3.670 8.248 3.907 -0.0706 -0.1554 -0.1552 14025TIP3 H1 3584 3.604 8.230 3.840 -1.3128 2.9505 0.0835 14025TIP3 H2 3585 3.620 8.252 3.989 0.2641 2.5526 -0.0105 14026TIP3 OH2 3586 0.471 9.318 7.871 -0.2660 -0.2212 0.3051 14026TIP3 H1 3587 0.396 9.378 7.878 1.0367 1.6146 -0.6012 14026TIP3 H2 3588 0.504 9.331 7.782 -0.3017 -2.8304 -0.1675 14027TIP3 OH2 3589 10.125 11.313 3.946 -0.1241 -0.1561 -0.0419 14027TIP3 H1 3590 10.131 11.260 3.866 -0.2826 1.1925 -0.9887 14027TIP3 H2 3591 10.065 11.265 4.002 1.6961 -2.2976 0.2412 14028TIP3 OH2 3592 10.140 8.060 8.551 0.2584 -0.1538 -0.4425 14028TIP3 H1 3593 10.132 8.125 8.482 0.5363 0.1369 -0.2038 14028TIP3 H2 3594 10.100 8.101 8.628 -0.4176 -0.6319 -0.5303 14029TIP3 OH2 3595 3.605 7.929 7.772 -0.2399 0.0239 0.0800 14029TIP3 H1 3596 3.631 8.020 7.763 0.3946 -0.0898 0.6467 14029TIP3 H2 3597 3.516 7.932 7.805 -0.4062 0.4348 -0.4042 14030TIP3 OH2 3598 11.112 1.088 9.711 0.0884 0.1427 0.1657 14030TIP3 H1 3599 11.107 1.147 9.635 1.3148 -0.5662 -0.4951 14030TIP3 H2 3600 11.029 1.040 9.708 0.8885 -1.2612 -1.9277 14031TIP3 OH2 3601 1.569 4.088 9.327 0.5316 0.0047 0.3668 14031TIP3 H1 3602 1.622 4.046 9.260 -0.0373 0.7585 -0.5812 14031TIP3 H2 3603 1.501 4.134 9.278 -1.4183 -1.4462 1.5556 14032TIP3 OH2 3604 11.248 11.497 0.520 -0.0984 0.0322 0.0139 14032TIP3 H1 3605 11.300 11.465 0.594 1.1924 -0.6776 -1.1503 14032TIP3 H2 3606 11.193 11.566 0.557 1.1034 0.2562 1.4694 14033TIP3 OH2 3607 10.472 2.117 3.796 0.9178 0.1875 -0.1327 14033TIP3 H1 3608 10.496 2.075 3.879 -1.2143 -0.5986 0.1743 14033TIP3 H2 3609 10.459 2.209 3.818 -0.5279 -0.1675 0.6889 14034TIP3 OH2 3610 3.687 6.340 1.243 -0.4110 -0.5695 0.1139 14034TIP3 H1 3611 3.613 6.291 1.207 -0.0533 -2.6810 2.0105 14034TIP3 H2 3612 3.646 6.413 1.291 -1.2966 -1.5194 0.8567 14035TIP3 OH2 3613 4.041 8.641 10.298 0.7881 -0.0531 -0.3670 14035TIP3 H1 3614 4.129 8.651 10.263 0.8905 -1.6233 -0.6286 14035TIP3 H2 3615 4.032 8.547 10.316 -0.7113 0.1185 -0.0403 14036TIP3 OH2 3616 4.817 2.136 10.375 -0.6587 -0.2012 -0.5123 14036TIP3 H1 3617 4.751 2.087 10.326 -0.6560 0.8662 -1.6243 14036TIP3 H2 3618 4.787 2.227 10.371 1.1730 0.4064 -1.5950 14037TIP3 OH2 3619 9.931 5.110 10.978 0.0202 0.0542 -0.4820 14037TIP3 H1 3620 9.926 5.111 0.006 -0.4358 -1.8124 -0.4583 14037TIP3 H2 3621 10.019 5.079 10.959 -0.1297 -0.2607 -0.6647 14038TIP3 OH2 3622 0.403 3.974 8.554 -0.0673 0.5286 -0.5375 14038TIP3 H1 3623 0.494 3.945 8.560 -0.2709 -0.0795 -0.2761 14038TIP3 H2 3624 0.359 3.931 8.627 -1.0309 -0.9823 -1.9235 14039TIP3 OH2 3625 8.303 11.761 1.355 -0.1948 -0.3347 0.0502 14039TIP3 H1 3626 8.376 11.817 1.383 -0.4842 -0.8457 1.9627 14039TIP3 H2 3627 8.329 11.730 1.268 1.3811 0.3280 0.2472 14040TIP3 OH2 3628 7.224 6.196 1.102 -0.4798 0.2418 -0.5919 14040TIP3 H1 3629 7.160 6.198 1.031 0.5517 -0.4101 -1.5906 14040TIP3 H2 3630 7.308 6.182 1.057 0.0398 -1.7095 0.8407 14041TIP3 OH2 3631 1.082 0.363 7.766 -0.1542 0.3250 0.1893 14041TIP3 H1 3632 1.089 0.268 7.773 4.0003 0.4625 -0.0671 14041TIP3 H2 3633 1.118 0.396 7.848 0.7128 1.6399 -0.6831 14042TIP3 OH2 3634 9.049 5.279 8.235 0.1333 0.0605 0.3676 14042TIP3 H1 3635 9.014 5.206 8.286 1.4439 -1.1564 -0.4202 14042TIP3 H2 3636 9.079 5.240 8.153 3.1340 0.9995 0.8755 14043TIP3 OH2 3637 4.456 3.161 11.047 0.2791 0.8167 -0.0131 14043TIP3 H1 3638 4.371 3.129 0.007 1.3229 -1.1146 1.2155 14043TIP3 H2 3639 4.502 3.083 11.015 1.5530 1.8200 -0.7646 14044TIP3 OH2 3640 0.289 5.668 10.133 -0.0242 -0.0752 -0.2338 14044TIP3 H1 3641 0.311 5.760 10.149 -2.4675 0.5387 -0.0017 14044TIP3 H2 3642 0.199 5.671 10.099 -0.5264 -2.4501 0.7398 14045TIP3 OH2 3643 0.023 12.112 2.305 -0.6949 0.3975 -0.1791 14045TIP3 H1 3644 12.152 12.130 2.390 0.1585 2.7390 -0.1983 14045TIP3 H2 3645 12.163 0.016 2.249 0.4863 0.0659 -1.2728 14046TIP3 OH2 3646 9.398 0.577 2.706 -0.5909 -0.2345 0.1705 14046TIP3 H1 3647 9.314 0.587 2.661 0.0314 0.9680 -0.7888 14046TIP3 H2 3648 9.420 0.665 2.735 -0.0281 -0.6712 1.1193 14047TIP3 OH2 3649 3.505 0.628 0.179 -0.2666 -0.0465 0.1823 14047TIP3 H1 3650 3.584 0.575 0.183 -0.0750 0.0967 -1.1744 14047TIP3 H2 3651 3.511 0.687 0.254 -0.2108 -1.5276 1.4036 14048TIP3 OH2 3652 5.365 6.816 7.921 0.5651 -1.1899 -0.4621 14048TIP3 H1 3653 5.346 6.885 7.984 -1.2049 -0.4956 -1.6737 14048TIP3 H2 3654 5.438 6.767 7.960 0.0187 -0.3587 1.7380 14049TIP3 OH2 3655 10.314 10.360 8.313 0.2347 0.3586 -0.3008 14049TIP3 H1 3656 10.361 10.355 8.396 0.2279 -0.4233 -0.3370 14049TIP3 H2 3657 10.366 10.307 8.253 0.2151 0.8872 -0.7914 14050TIP3 OH2 3658 10.959 5.989 9.212 0.0794 -0.0600 0.8419 14050TIP3 H1 3659 10.935 6.031 9.294 0.2873 1.6112 0.0818 14050TIP3 H2 3660 10.895 6.021 9.149 0.5686 -0.4601 0.1231 14051TIP3 OH2 3661 8.150 6.093 10.695 -0.5082 -0.4184 0.0595 14051TIP3 H1 3662 8.071 6.133 10.658 -0.7500 -2.4458 -1.8211 14051TIP3 H2 3663 8.211 6.165 10.708 -1.7419 0.8440 -0.9291 14052TIP3 OH2 3664 9.891 2.114 0.917 0.1201 -0.3523 -0.3105 14052TIP3 H1 3665 9.811 2.061 0.916 -1.2762 1.4697 -3.7443 14052TIP3 H2 3666 9.870 2.190 0.970 -0.3096 -0.0474 -0.9143 14053TIP3 OH2 3667 6.771 2.536 10.860 -0.3274 0.0148 0.4046 14053TIP3 H1 3668 6.807 2.623 10.841 -1.5786 0.2750 -0.9594 14053TIP3 H2 3669 6.813 2.478 10.796 -1.4083 0.1132 -0.4235 14054TIP3 OH2 3670 1.592 8.969 7.132 0.2934 -0.3911 0.9359 14054TIP3 H1 3671 1.587 9.018 7.050 1.9600 -1.3340 0.2196 14054TIP3 H2 3672 1.655 8.900 7.115 1.8650 0.2733 3.4795 14055TIP3 OH2 3673 11.570 1.626 8.436 -0.3521 -0.0277 0.1378 14055TIP3 H1 3674 11.600 1.608 8.347 0.3780 1.0340 0.1616 14055TIP3 H2 3675 11.502 1.560 8.451 -0.5282 -0.1898 -1.2173 14056TIP3 OH2 3676 3.841 2.883 9.992 0.0040 0.3789 -0.2153 14056TIP3 H1 3677 3.909 2.949 10.003 0.0489 0.2453 0.3458 14056TIP3 H2 3678 3.861 2.817 10.058 -0.9440 0.5675 0.2759 14057TIP3 OH2 3679 10.712 1.151 2.784 -0.1258 -0.0258 0.2830 14057TIP3 H1 3680 10.795 1.189 2.756 -0.2162 -0.3477 -0.4533 14057TIP3 H2 3681 10.706 1.170 2.877 -0.3781 2.1432 -0.1267 14058TIP3 OH2 3682 1.087 11.701 7.720 -0.6133 0.0837 0.0074 14058TIP3 H1 3683 1.053 11.704 7.630 -0.3118 -1.4751 -0.1968 14058TIP3 H2 3684 1.182 11.702 7.710 -0.5827 0.4356 0.3395 14059TIP3 OH2 3685 9.351 5.150 1.577 -0.1594 0.1446 0.4084 14059TIP3 H1 3686 9.434 5.159 1.624 -0.3960 0.1536 0.8293 14059TIP3 H2 3687 9.306 5.233 1.591 0.3743 0.6991 -1.0357 14060TIP3 OH2 3688 5.926 2.164 10.074 -0.2419 -0.1131 -0.1039 14060TIP3 H1 3689 5.904 2.212 10.154 -3.1368 0.1114 -0.9205 14060TIP3 H2 3690 5.944 2.075 10.103 -2.1213 -0.2502 0.7788 14061TIP3 OH2 3691 10.601 2.050 0.397 0.1874 0.8039 -0.0101 14061TIP3 H1 3692 10.555 1.985 0.343 -1.5277 -0.5741 2.8947 14061TIP3 H2 3693 10.687 2.011 0.414 0.2768 0.6906 -0.6684 14062TIP3 OH2 3694 8.364 7.245 9.808 -0.8069 -0.0982 0.2769 14062TIP3 H1 3695 8.273 7.276 9.806 -0.4925 0.8023 -0.1712 14062TIP3 H2 3696 8.378 7.221 9.900 -1.4540 -0.1145 0.3774 14063TIP3 OH2 3697 4.797 6.591 10.122 0.5412 0.0230 0.2951 14063TIP3 H1 3698 4.762 6.591 10.211 0.7504 -2.6799 0.4696 14063TIP3 H2 3699 4.737 6.534 10.073 -1.9065 4.3795 -2.4389 14064TIP3 OH2 3700 11.637 6.361 1.103 0.0642 0.0817 0.1506 14064TIP3 H1 3701 11.572 6.416 1.059 0.6428 0.5566 -0.1217 14064TIP3 H2 3702 11.588 6.315 1.170 -0.7818 -0.4117 -0.7805 14065TIP3 OH2 3703 8.401 2.052 10.897 -0.1471 0.4960 -0.2412 14065TIP3 H1 3704 8.387 1.974 10.950 -1.1226 0.7026 -0.1721 14065TIP3 H2 3705 8.314 2.091 10.889 0.2338 1.2597 -0.7641 14066TIP3 OH2 3706 6.874 11.858 9.358 0.2226 -0.3491 0.7059 14066TIP3 H1 3707 6.821 11.933 9.332 0.0437 -0.9733 -0.8459 14066TIP3 H2 3708 6.835 11.828 9.439 -1.3057 -0.2915 0.0301 14067TIP3 OH2 3709 8.390 4.937 2.904 0.3676 0.2952 -0.5743 14067TIP3 H1 3710 8.356 4.885 2.831 0.2405 -0.4641 0.0147 14067TIP3 H2 3711 8.338 5.017 2.901 0.9378 0.6485 -1.8269 14068TIP3 OH2 3712 10.364 9.575 0.465 0.4674 -0.1432 -0.4153 14068TIP3 H1 3713 10.319 9.514 0.408 1.1487 0.1591 -1.3004 14068TIP3 H2 3714 10.362 9.534 0.551 -1.0413 -0.3624 -0.5309 14069TIP3 OH2 3715 5.545 3.982 7.872 -0.1278 -0.5290 0.6692 14069TIP3 H1 3716 5.503 3.896 7.873 -1.5546 0.1349 1.9302 14069TIP3 H2 3717 5.628 3.969 7.919 0.2440 -1.4554 -0.2135 14070TIP3 OH2 3718 8.450 10.900 9.850 0.2461 0.8416 -0.3611 14070TIP3 H1 3719 8.478 10.977 9.800 0.8419 1.1671 0.4502 14070TIP3 H2 3720 8.426 10.936 9.936 0.5177 0.1159 0.0189 14071TIP3 OH2 3721 5.302 3.485 10.029 -0.3197 0.3534 0.0084 14071TIP3 H1 3722 5.372 3.504 9.966 0.3539 -1.6307 0.1046 14071TIP3 H2 3723 5.225 3.468 9.974 0.6694 -3.1474 -0.5291 14072TIP3 OH2 3724 8.238 1.224 10.544 0.0526 -0.1995 -0.1557 14072TIP3 H1 3725 8.246 1.319 10.542 1.5805 -0.2980 -0.6285 14072TIP3 H2 3726 8.158 1.205 10.495 1.2657 0.7383 -2.6720 14073TIP3 OH2 3727 1.251 4.011 0.066 -0.0260 -0.0092 0.0154 14073TIP3 H1 3728 1.324 3.999 0.004 -1.2172 1.4889 -1.7910 14073TIP3 H2 3729 1.289 3.990 0.151 2.1815 -0.4823 -0.9937 14074TIP3 OH2 3730 0.750 12.104 2.006 -0.3233 0.1248 0.1785 14074TIP3 H1 3731 0.720 0.009 1.952 2.1749 0.8057 -0.4054 14074TIP3 H2 3732 0.826 12.139 2.053 -0.2461 -1.5427 1.3705 14075TIP3 OH2 3733 1.495 0.476 9.990 0.3632 0.3347 1.2269 14075TIP3 H1 3734 1.431 0.545 9.971 0.0753 -0.3371 -0.3637 14075TIP3 H2 3735 1.446 0.394 9.981 0.9761 -0.1298 1.9529 14076TIP3 OH2 3736 2.528 9.316 10.359 0.3343 0.3261 -0.1923 14076TIP3 H1 3737 2.454 9.255 10.364 1.4411 -0.9886 2.6730 14076TIP3 H2 3738 2.518 9.372 10.436 1.3042 1.3936 -0.8077 14077TIP3 OH2 3739 3.914 3.459 0.516 -0.0460 0.1141 0.9883 14077TIP3 H1 3740 3.919 3.549 0.484 0.1442 0.3449 1.6430 14077TIP3 H2 3741 4.003 3.441 0.547 0.1886 -0.6710 -0.0991 14078TIP3 OH2 3742 10.264 9.181 0.991 0.0494 -0.4080 -0.0010 14078TIP3 H1 3743 10.295 9.148 0.907 -0.8861 -0.5048 -0.3300 14078TIP3 H2 3744 10.341 9.184 1.047 0.7239 -0.1425 -0.9292 14079TIP3 OH2 3745 1.605 3.194 3.210 -0.2278 -1.2727 -0.0808 14079TIP3 H1 3746 1.668 3.165 3.276 -0.8792 -2.7476 -0.0500 14079TIP3 H2 3747 1.634 3.281 3.185 0.9489 -1.3228 1.0075 14080TIP3 OH2 3748 0.876 3.689 2.912 0.2895 -0.0096 -0.2355 14080TIP3 H1 3749 0.867 3.602 2.950 -0.3455 0.6224 1.0867 14080TIP3 H2 3750 0.829 3.747 2.971 -0.1048 1.1192 -1.5990 14081TIP3 OH2 3751 1.840 10.626 0.394 0.3876 0.3188 0.4721 14081TIP3 H1 3752 1.810 10.663 0.477 1.0082 1.2305 0.3051 14081TIP3 H2 3753 1.907 10.687 0.363 0.0797 0.0525 -0.7671 14082TIP3 OH2 3754 1.262 12.075 0.199 0.2865 0.3535 -0.0740 14082TIP3 H1 3755 1.243 12.120 0.118 -1.0047 -2.2636 -1.3627 14082TIP3 H2 3756 1.357 12.081 0.209 0.3436 1.5937 -1.2143 14083TIP3 OH2 3757 0.945 2.034 8.379 -1.0583 -0.1971 0.7044 14083TIP3 H1 3758 0.903 1.949 8.377 -1.7724 0.1521 0.4717 14083TIP3 H2 3759 0.880 2.092 8.418 -0.6302 0.2658 0.7394 14084TIP3 OH2 3760 1.731 11.515 1.144 0.1980 0.0828 -0.0420 14084TIP3 H1 3761 1.743 11.480 1.232 -1.4533 0.8989 0.5440 14084TIP3 H2 3762 1.660 11.578 1.152 -0.5982 -0.4626 -2.1306 14085TIP3 OH2 3763 10.714 4.265 1.469 0.3057 -0.2534 0.9460 14085TIP3 H1 3764 10.668 4.270 1.386 -0.8894 -2.8960 1.3781 14085TIP3 H2 3765 10.786 4.328 1.460 0.4762 -0.7592 -2.2331 14086TIP3 OH2 3766 3.000 0.721 7.685 0.2119 -0.2895 0.0066 14086TIP3 H1 3767 3.017 0.745 7.594 1.7920 -1.2255 0.0168 14086TIP3 H2 3768 3.080 0.746 7.732 -0.8070 0.7170 1.2682 14087TIP3 OH2 3769 9.653 0.403 0.380 -0.6610 -0.6298 0.7325 14087TIP3 H1 3770 9.623 0.396 0.289 -0.3427 -0.3354 0.6034 14087TIP3 H2 3771 9.705 0.483 0.382 0.1736 -1.1625 0.9397 14088TIP3 OH2 3772 10.051 9.760 2.921 0.3794 0.4512 0.0113 14088TIP3 H1 3773 9.985 9.822 2.955 0.2347 -0.0866 0.7538 14088TIP3 H2 3774 10.132 9.811 2.918 0.1936 0.7709 0.2904 14089TIP3 OH2 3775 0.816 0.550 1.890 -0.3848 -0.4535 -0.5806 14089TIP3 H1 3776 0.739 0.555 1.947 -1.1789 0.6941 -1.7066 14089TIP3 H2 3777 0.781 0.540 1.802 0.7468 0.0559 -1.1165 14090TIP3 OH2 3778 5.297 6.495 3.240 -0.7310 0.2533 0.3857 14090TIP3 H1 3779 5.373 6.519 3.292 -2.0545 1.0596 2.0209 14090TIP3 H2 3780 5.316 6.406 3.210 0.1462 -0.1999 2.1527 14091TIP3 OH2 3781 11.848 2.890 7.186 -0.0619 0.0582 -0.1006 14091TIP3 H1 3782 11.769 2.849 7.219 0.7843 -1.5132 0.0586 14091TIP3 H2 3783 11.868 2.959 7.249 -0.2879 -0.7537 0.8783 14092TIP3 OH2 3784 2.296 3.707 10.262 -0.2727 0.1276 0.0440 14092TIP3 H1 3785 2.314 3.613 10.264 -1.0849 -0.0731 -0.8105 14092TIP3 H2 3786 2.304 3.731 10.169 -0.3623 0.8423 0.2110 14093TIP3 OH2 3787 11.165 5.542 7.559 0.0320 -0.1039 0.1055 14093TIP3 H1 3788 11.239 5.596 7.584 -0.1946 0.9939 -1.4555 14093TIP3 H2 3789 11.176 5.527 7.465 -1.1079 -0.8829 0.0679 14094TIP3 OH2 3790 1.477 5.143 10.165 0.0592 -0.6389 0.2633 14094TIP3 H1 3791 1.385 5.129 10.186 -0.0722 -0.1068 0.0601 14094TIP3 H2 3792 1.513 5.055 10.153 -0.8215 -0.8195 -1.3348 14095TIP3 OH2 3793 5.507 11.378 8.625 0.8989 -0.2225 0.2305 14095TIP3 H1 3794 5.568 11.307 8.645 1.1502 -0.2900 -0.7560 14095TIP3 H2 3795 5.421 11.345 8.653 0.8725 -1.2856 -1.0419 14096TIP3 OH2 3796 0.416 8.596 0.175 -0.2102 0.2194 -0.0379 14096TIP3 H1 3797 0.491 8.631 0.224 -0.1405 -0.0305 0.0370 14096TIP3 H2 3798 0.449 8.585 0.086 0.8423 -2.7881 0.5960 14097TIP3 OH2 3799 5.804 11.176 9.055 0.0776 -0.1699 0.5039 14097TIP3 H1 3800 5.879 11.187 9.112 0.2161 -1.1960 0.5500 14097TIP3 H2 3801 5.777 11.084 9.068 -0.8605 0.0311 0.1119 14098TIP3 OH2 3802 11.214 2.142 3.029 -0.2083 0.1960 -0.4114 14098TIP3 H1 3803 11.279 2.075 3.053 -0.8423 -0.2722 0.0686 14098TIP3 H2 3804 11.171 2.164 3.112 0.0258 1.2460 -0.5592 14099TIP3 OH2 3805 7.164 10.012 0.721 0.0430 0.4637 0.7928 14099TIP3 H1 3806 7.104 9.969 0.782 -0.3136 1.5291 1.2235 14099TIP3 H2 3807 7.107 10.063 0.664 0.4927 0.8718 0.7045 14100TIP3 OH2 3808 8.994 7.543 10.329 -0.2753 -0.6301 -0.9340 14100TIP3 H1 3809 8.938 7.527 10.405 0.5962 3.0349 0.6813 14100TIP3 H2 3810 9.068 7.483 10.341 0.4561 0.6621 1.9163 14101TIP3 OH2 3811 2.720 4.881 1.382 0.2117 -0.6563 0.2409 14101TIP3 H1 3812 2.813 4.862 1.369 0.4923 -0.1141 1.3619 14101TIP3 H2 3813 2.711 4.894 1.476 -0.8429 0.1556 0.0451 14102TIP3 OH2 3814 11.183 11.103 9.593 -0.2149 -0.3037 1.2317 14102TIP3 H1 3815 11.184 11.043 9.667 1.3147 0.1529 1.6310 14102TIP3 H2 3816 11.221 11.053 9.521 -0.5651 -0.3690 1.0948 14103TIP3 OH2 3817 6.873 10.810 8.361 -0.3643 0.5145 -0.0496 14103TIP3 H1 3818 6.892 10.902 8.343 -0.5352 0.3659 -1.0419 14103TIP3 H2 3819 6.943 10.783 8.422 -0.4441 1.3476 0.4321 14104TIP3 OH2 3820 8.736 6.993 11.038 0.7764 -0.0987 -0.0776 14104TIP3 H1 3821 8.643 6.995 11.063 0.7988 2.4472 0.0581 14104TIP3 H2 3822 8.776 6.931 0.031 -0.6929 -0.5707 0.4461 14105TIP3 OH2 3823 9.949 1.538 1.915 0.2579 -0.0727 -0.1957 14105TIP3 H1 3824 9.985 1.593 1.985 1.0958 3.6708 -3.2295 14105TIP3 H2 3825 10.023 1.523 1.856 -0.8753 -1.3527 -1.3633 14106TIP3 OH2 3826 9.684 10.521 8.841 0.3460 -0.3144 0.4010 14106TIP3 H1 3827 9.646 10.600 8.879 2.2704 0.3081 1.1510 14106TIP3 H2 3828 9.775 10.544 8.823 0.5440 -1.8696 -0.8776 14107TIP3 OH2 3829 6.497 5.996 9.438 0.1440 1.1165 0.3356 14107TIP3 H1 3830 6.541 6.080 9.451 1.1415 0.3857 1.9471 14107TIP3 H2 3831 6.556 5.948 9.379 -1.0296 1.9404 -1.6042 14108TIP3 OH2 3832 3.773 0.883 9.383 0.2543 0.2791 0.0379 14108TIP3 H1 3833 3.708 0.932 9.334 -0.3073 0.4910 0.9633 14108TIP3 H2 3834 3.851 0.938 9.381 -0.5154 1.5386 1.5169 14109TIP3 OH2 3835 3.369 3.800 2.871 0.2944 -0.1454 -0.1703 14109TIP3 H1 3836 3.323 3.859 2.930 1.5654 0.4638 0.2434 14109TIP3 H2 3837 3.338 3.713 2.896 -0.6831 0.2436 0.0309 14110TIP3 OH2 3838 10.697 6.909 0.888 -0.2149 -0.9286 -0.3423 14110TIP3 H1 3839 10.610 6.940 0.913 -0.1630 -1.5548 0.6822 14110TIP3 H2 3840 10.756 6.978 0.917 -0.3487 -0.5731 -0.8999 14111TIP3 OH2 3841 1.084 4.712 8.224 0.6235 -0.3576 -0.3406 14111TIP3 H1 3842 1.066 4.657 8.300 0.3874 -0.2437 -0.3125 14111TIP3 H2 3843 1.031 4.675 8.154 -0.5285 0.5752 -0.0033 14112TIP3 OH2 3844 10.339 1.441 7.128 0.1636 0.1431 0.6172 14112TIP3 H1 3845 10.396 1.483 7.064 -1.6628 1.1549 -0.4671 14112TIP3 H2 3846 10.342 1.348 7.107 0.8117 0.2812 0.0746 14113TIP3 OH2 3847 4.728 11.984 0.357 -0.0341 -0.1029 -0.2523 14113TIP3 H1 3848 4.712 12.060 0.412 1.0385 0.5617 -0.8014 14113TIP3 H2 3849 4.651 11.978 0.300 0.0235 0.7854 -0.4303 14114TIP3 OH2 3850 3.780 8.853 10.980 -0.4345 -0.2192 -0.3270 14114TIP3 H1 3851 3.849 8.873 10.916 -0.8751 0.7858 -0.5013 14114TIP3 H2 3852 3.778 8.757 10.983 -0.0357 -0.2767 -1.4202 14115TIP3 OH2 3853 6.299 11.377 10.867 0.3286 -0.2025 0.2791 14115TIP3 H1 3854 6.381 11.423 10.847 -0.5706 1.1971 -0.3617 14115TIP3 H2 3855 6.291 11.311 10.798 0.7720 -0.1620 0.1845 14116TIP3 OH2 3856 10.878 0.545 8.848 -0.4763 -0.3091 0.9121 14116TIP3 H1 3857 10.895 0.487 8.774 -2.3095 -2.1506 1.8504 14116TIP3 H2 3858 10.810 0.605 8.817 -1.3702 -1.1944 1.1324 14117TIP3 OH2 3859 1.122 6.356 9.835 0.0364 0.2558 0.0613 14117TIP3 H1 3860 1.178 6.291 9.877 0.1650 1.8419 2.6010 14117TIP3 H2 3861 1.113 6.425 9.901 -2.6793 1.3309 -1.2982 14118TIP3 OH2 3862 0.378 7.996 0.478 -0.2213 -0.2971 0.0510 14118TIP3 H1 3863 0.373 8.055 0.552 -0.4715 0.5861 -0.6540 14118TIP3 H2 3864 0.335 7.916 0.509 1.7616 -0.8258 1.6388 14119TIP3 OH2 3865 0.693 12.025 2.299 0.4546 -0.1975 -0.3958 14119TIP3 H1 3866 0.734 12.101 2.258 -1.2479 1.1495 0.3400 14119TIP3 H2 3867 0.690 11.959 2.229 1.0902 0.7238 -1.3109 14120TIP3 OH2 3868 10.969 2.106 1.706 -0.1849 0.2041 0.1298 14120TIP3 H1 3869 11.062 2.118 1.722 -0.0808 0.6631 -0.7505 14120TIP3 H2 3870 10.964 2.033 1.645 -0.3076 0.9640 -0.7936 14121TIP3 OH2 3871 3.978 4.219 2.774 -0.0491 -0.3421 0.2676 14121TIP3 H1 3872 4.068 4.228 2.806 -1.0532 2.1763 2.7846 14121TIP3 H2 3873 3.924 4.238 2.850 -2.7387 -0.6854 -1.4466 14122TIP3 OH2 3874 0.083 9.004 0.504 0.3155 0.1961 -0.3213 14122TIP3 H1 3875 0.053 9.086 0.465 -0.6447 -0.1078 -0.2587 14122TIP3 H2 3876 0.002 8.958 0.528 0.8544 0.0229 1.2969 14123TIP3 OH2 3877 6.765 5.322 2.253 0.0491 0.2190 -0.1313 14123TIP3 H1 3878 6.766 5.276 2.338 -0.8833 1.8525 0.8134 14123TIP3 H2 3879 6.685 5.292 2.211 -1.0522 1.5968 0.8885 14124TIP3 OH2 3880 10.093 6.835 9.207 -0.1753 -0.0692 0.0178 14124TIP3 H1 3881 10.151 6.831 9.130 0.5408 1.2734 0.4603 14124TIP3 H2 3882 10.129 6.770 9.267 1.7077 1.5935 0.8018 14125TIP3 OH2 3883 2.840 2.611 0.916 0.0413 -0.4253 -0.1859 14125TIP3 H1 3884 2.772 2.564 0.966 -0.6732 -0.4985 -1.1958 14125TIP3 H2 3885 2.865 2.683 0.973 -1.9896 0.5073 -0.3710 14126TIP3 OH2 3886 2.676 8.542 1.948 0.6478 -0.6297 -0.3426 14126TIP3 H1 3887 2.679 8.476 2.017 -2.3625 -1.9306 -1.2623 14126TIP3 H2 3888 2.716 8.499 1.872 -0.3196 -1.0370 -0.6406 14127TIP3 OH2 3889 10.528 4.160 1.636 -0.2993 -0.2190 0.2586 14127TIP3 H1 3890 10.472 4.118 1.571 0.6003 -0.5197 -0.3289 14127TIP3 H2 3891 10.588 4.214 1.586 1.0363 -1.1974 0.7482 14128TIP3 OH2 3892 3.030 12.068 1.258 -0.2165 -0.4523 -0.0313 14128TIP3 H1 3893 3.051 12.065 1.164 1.5523 2.7910 0.1278 14128TIP3 H2 3894 2.976 12.146 1.268 -1.3710 -1.4009 1.5429 14129TIP3 OH2 3895 5.543 1.063 2.295 -0.1807 1.0584 -0.4362 14129TIP3 H1 3896 5.632 1.042 2.326 -0.4465 0.5426 -0.0181 14129TIP3 H2 3897 5.506 1.115 2.366 -0.3205 1.0252 -0.4863 14130TIP3 OH2 3898 1.188 8.507 9.526 -0.0206 0.0194 -0.5597 14130TIP3 H1 3899 1.197 8.443 9.455 0.4263 1.2463 -1.6485 14130TIP3 H2 3900 1.173 8.590 9.482 2.4499 1.2209 0.6462 14131TIP3 OH2 3901 6.524 7.823 8.949 -0.1798 -0.8537 -0.4485 14131TIP3 H1 3902 6.508 7.883 8.876 -1.1123 -0.9512 -0.3393 14131TIP3 H2 3903 6.513 7.878 9.027 2.4947 -0.3277 -0.3461 14132TIP3 OH2 3904 2.569 11.978 10.875 -0.3402 -0.3408 0.6323 14132TIP3 H1 3905 2.532 11.920 10.942 -1.4632 -0.7652 -0.3335 14132TIP3 H2 3906 2.518 11.960 10.796 2.0350 -1.0725 -0.8251 14133TIP3 OH2 3907 3.687 6.688 2.822 0.2340 -0.3048 -0.0291 14133TIP3 H1 3908 3.602 6.665 2.784 0.8945 -1.9172 -0.6504 14133TIP3 H2 3909 3.668 6.706 2.914 -0.8708 0.0041 -0.2996 14134TIP3 OH2 3910 6.402 11.273 8.994 0.6288 0.0134 -0.3244 14134TIP3 H1 3911 6.327 11.234 8.950 1.1876 -0.9241 -0.4710 14134TIP3 H2 3912 6.450 11.318 8.924 0.8045 -0.3464 -0.4369 14135TIP3 OH2 3913 9.437 2.685 8.220 -0.3138 0.0152 -0.2431 14135TIP3 H1 3914 9.515 2.631 8.204 -0.3640 0.2429 -1.3377 14135TIP3 H2 3915 9.396 2.646 8.297 -0.2238 -1.3820 -0.8703 14136TIP3 OH2 3916 8.947 0.285 2.487 0.0323 -0.2403 0.0025 14136TIP3 H1 3917 8.899 0.345 2.430 1.4344 1.3534 0.4195 14136TIP3 H2 3918 8.959 0.206 2.434 1.6726 1.3394 -2.1462 14137TIP3 OH2 3919 3.918 12.089 3.949 0.3822 0.3924 0.6319 14137TIP3 H1 3920 3.883 12.123 4.031 -0.3492 1.5842 -0.1415 14137TIP3 H2 3921 3.968 12.162 3.912 -0.7852 0.5080 -0.8220 14138TIP3 OH2 3922 5.697 8.150 7.924 0.3064 -0.7632 -0.1407 14138TIP3 H1 3923 5.750 8.078 7.957 -1.1632 -1.0405 1.7926 14138TIP3 H2 3924 5.607 8.121 7.936 -0.3095 1.0361 -0.1552 14139TIP3 OH2 3925 12.104 0.098 0.866 -0.2776 -0.0680 -0.2494 14139TIP3 H1 3926 12.092 0.108 0.772 -1.5346 0.2201 -0.0858 14139TIP3 H2 3927 12.088 0.006 0.884 -0.6571 -0.0023 -0.2440 14140TIP3 OH2 3928 3.313 5.191 9.194 -0.2667 -0.6060 0.8194 14140TIP3 H1 3929 3.225 5.222 9.171 -0.2404 -0.1734 1.3014 14140TIP3 H2 3930 3.348 5.157 9.111 -0.8529 -0.7063 0.6061 14141TIP3 OH2 3931 1.500 4.031 3.163 -0.0614 0.6847 0.5726 14141TIP3 H1 3932 1.424 4.060 3.112 -0.4934 0.5373 1.1146 14141TIP3 H2 3933 1.462 4.001 3.246 0.3926 -1.0667 0.1794 14142TIP3 OH2 3934 4.259 0.443 0.100 -0.2232 0.2093 -0.0147 14142TIP3 H1 3935 4.286 0.531 0.074 -2.7676 0.6174 -1.5310 14142TIP3 H2 3936 4.315 0.385 0.048 2.7433 0.7334 2.2777 14143TIP3 OH2 3937 4.956 11.848 10.452 0.3382 0.1498 -0.5258 14143TIP3 H1 3938 4.960 11.934 10.495 -0.0445 0.6288 -1.4310 14143TIP3 H2 3939 4.867 11.843 10.416 0.1182 -0.9280 0.1035 14144TIP3 OH2 3940 5.856 3.391 1.066 0.2117 -0.0258 0.0253 14144TIP3 H1 3941 5.866 3.335 0.989 4.0919 0.3468 0.0648 14144TIP3 H2 3942 5.855 3.480 1.032 2.1582 0.1534 0.2842 14145TIP3 OH2 3943 8.173 0.140 1.412 0.6517 -0.4863 0.2225 14145TIP3 H1 3944 8.205 0.058 1.448 -0.0331 -1.0063 -0.3206 14145TIP3 H2 3945 8.099 0.115 1.357 -1.1895 0.7315 2.0158 14146TIP3 OH2 3946 10.950 4.966 2.341 0.0807 0.0012 -0.1058 14146TIP3 H1 3947 11.042 4.948 2.321 0.0297 -0.6799 0.2520 14146TIP3 H2 3948 10.903 4.938 2.263 0.1458 -0.0075 -0.1420 14147TIP3 OH2 3949 8.426 0.567 1.323 0.1178 -0.1749 -0.0662 14147TIP3 H1 3950 8.448 0.633 1.389 -2.4506 -0.8133 1.6013 14147TIP3 H2 3951 8.412 0.618 1.243 2.9322 0.6618 -0.1312 14148TIP3 OH2 3952 2.856 11.744 3.815 -0.2733 -0.1634 0.2004 14148TIP3 H1 3953 2.885 11.830 3.848 1.4362 -0.1653 -1.1304 14148TIP3 H2 3954 2.934 11.708 3.773 -0.7867 -2.6498 1.2283 14149TIP3 OH2 3955 2.287 8.120 1.645 -0.4250 -0.5485 -0.1918 14149TIP3 H1 3956 2.303 8.026 1.636 -0.0394 -0.3338 -2.4553 14149TIP3 H2 3957 2.367 8.155 1.683 -0.6561 -1.1229 0.8810 14150TIP3 OH2 3958 6.299 10.379 8.725 0.2834 0.3663 0.2024 14150TIP3 H1 3959 6.296 10.297 8.775 0.0753 -0.0303 -0.4470 14150TIP3 H2 3960 6.388 10.412 8.738 0.9943 -0.9416 -1.0533 14151TIP3 OH2 3961 6.521 7.062 9.825 -0.2239 0.2856 0.1074 14151TIP3 H1 3962 6.617 7.064 9.821 -0.2172 2.3221 0.4210 14151TIP3 H2 3963 6.500 6.971 9.846 1.6226 -0.2528 -0.2210 14152TIP3 OH2 3964 9.302 10.011 9.130 0.2932 0.4018 -0.0048 14152TIP3 H1 3965 9.286 9.935 9.186 -0.0553 0.1808 -0.3906 14152TIP3 H2 3966 9.397 10.015 9.120 0.2969 -0.1289 -0.1768 14153TIP3 OH2 3967 12.130 4.669 0.431 0.0940 0.5098 -0.1375 14153TIP3 H1 3968 0.009 4.586 0.436 -0.5422 0.0911 -0.8310 14153TIP3 H2 3969 12.067 4.666 0.503 0.7436 0.8340 0.4539 14154TIP3 OH2 3970 10.466 8.176 2.870 0.5448 0.3916 -0.0152 14154TIP3 H1 3971 10.412 8.142 2.798 0.9953 0.5798 -0.4492 14154TIP3 H2 3972 10.420 8.255 2.899 1.4531 1.5326 -1.5342 14155TIP3 OH2 3973 4.517 0.595 7.379 -0.3044 0.3551 0.2168 14155TIP3 H1 3974 4.480 0.680 7.404 1.6581 1.5615 -0.6999 14155TIP3 H2 3975 4.441 0.539 7.363 -1.7220 2.4890 -0.9502 14156TIP3 OH2 3976 1.260 10.506 2.026 0.2056 0.0658 -0.5765 14156TIP3 H1 3977 1.320 10.487 2.098 -1.2244 -0.3951 0.5246 14156TIP3 H2 3978 1.316 10.548 1.960 1.7437 -0.3772 0.3750 14157TIP3 OH2 3979 4.506 7.026 1.955 0.1850 0.0318 0.5382 14157TIP3 H1 3980 4.419 6.987 1.970 0.1379 -0.4799 -0.8597 14157TIP3 H2 3981 4.498 7.067 1.868 1.2508 0.2686 0.5452 14158TIP3 OH2 3982 1.577 1.759 1.455 -0.2058 0.3686 0.1452 14158TIP3 H1 3983 1.603 1.673 1.421 1.6216 0.8202 0.2890 14158TIP3 H2 3984 1.547 1.741 1.544 -0.3657 -0.1851 -0.0134 14159TIP3 OH2 3985 1.006 1.210 3.686 -0.2481 0.7293 -0.3127 14159TIP3 H1 3986 0.973 1.241 3.770 0.4159 -1.7011 0.9462 14159TIP3 H2 3987 1.100 1.222 3.691 0.3910 -3.1963 1.2303 14160TIP3 OH2 3988 5.058 7.657 1.662 -0.3074 0.2586 -0.2638 14160TIP3 H1 3989 5.083 7.589 1.724 0.4306 0.4595 -0.3376 14160TIP3 H2 3990 5.040 7.734 1.716 -0.8941 0.0854 -0.2022 14161TIP3 OH2 3991 2.517 1.973 9.576 0.7417 0.3535 -0.4368 14161TIP3 H1 3992 2.425 1.951 9.560 0.2844 0.8397 1.3450 14161TIP3 H2 3993 2.542 2.026 9.500 -0.4848 0.3486 -0.8675 14162TIP3 OH2 3994 0.941 0.667 2.209 0.4985 -0.2565 0.2652 14162TIP3 H1 3995 0.925 0.756 2.178 2.9218 0.2822 0.3904 14162TIP3 H2 3996 0.916 0.669 2.301 -0.4400 -0.0330 0.0225 14163TIP3 OH2 3997 10.139 5.875 0.096 0.1928 0.1435 0.2345 14163TIP3 H1 3998 10.166 5.956 0.139 0.0877 0.2153 0.1631 14163TIP3 H2 3999 10.182 5.806 0.148 2.9875 0.3412 -1.6178 14164TIP3 OH2 4000 10.861 9.442 0.369 0.1655 -0.4577 -0.8384 14164TIP3 H1 4001 10.897 9.520 0.326 0.7717 -1.0731 -1.4822 14164TIP3 H2 4002 10.791 9.476 0.425 1.0610 0.6632 -0.3475 14165TIP3 OH2 4003 11.001 3.356 8.940 0.4158 -0.0814 0.0601 14165TIP3 H1 4004 10.944 3.413 8.888 -2.1897 -3.3807 -1.0581 14165TIP3 H2 4005 11.064 3.321 8.877 1.5249 0.8847 0.5901 14166TIP3 OH2 4006 6.879 0.746 2.255 0.1161 -0.2654 0.1391 14166TIP3 H1 4007 6.877 0.730 2.161 2.1893 -1.5849 0.2490 14166TIP3 H2 4008 6.809 0.691 2.291 -0.1554 -0.3697 -0.5421 14167TIP3 OH2 4009 6.274 11.497 7.403 -0.0440 -0.3064 0.2865 14167TIP3 H1 4010 6.265 11.577 7.352 -0.8968 -1.4175 -1.4149 14167TIP3 H2 4011 6.184 11.475 7.428 0.3605 0.2300 2.3665 14168TIP3 OH2 4012 10.307 0.900 10.379 0.6590 0.3075 0.1736 14168TIP3 H1 4013 10.246 0.905 10.305 -3.5848 0.7264 3.3832 14168TIP3 H2 4014 10.322 0.807 10.391 3.1683 0.2422 -2.2825 14169TIP3 OH2 4015 11.531 5.053 2.826 -0.2714 0.1558 -0.5747 14169TIP3 H1 4016 11.561 5.133 2.782 -0.4095 -0.5267 -1.9577 14169TIP3 H2 4017 11.586 5.046 2.904 1.8136 0.0112 -1.9869 14170TIP3 OH2 4018 8.035 8.637 8.362 0.1451 0.1697 0.6720 14170TIP3 H1 4019 8.020 8.552 8.403 1.1696 0.2247 1.2057 14170TIP3 H2 4020 8.081 8.688 8.430 2.7563 -0.0479 -0.7898 14171TIP3 OH2 4021 11.912 3.739 10.104 0.9059 -0.1523 -0.1129 14171TIP3 H1 4022 11.994 3.787 10.112 0.3667 0.9227 -0.7803 14171TIP3 H2 4023 11.865 3.757 10.186 1.2324 -0.5832 0.1719 14172TIP3 OH2 4024 10.073 0.997 2.244 -0.1780 0.0266 0.5797 14172TIP3 H1 4025 10.103 1.063 2.306 1.4162 0.9596 -1.1006 14172TIP3 H2 4026 10.136 0.925 2.254 0.6070 0.5417 -0.5293 14173TIP3 OH2 4027 10.339 9.162 7.661 -0.2341 -0.4407 0.2279 14173TIP3 H1 4028 10.305 9.078 7.691 0.7256 -0.9334 -0.0128 14173TIP3 H2 4029 10.432 9.160 7.683 -0.3625 0.9198 0.9797 14174TIP3 OH2 4030 6.736 4.442 1.841 -0.0646 0.6360 -0.2716 14174TIP3 H1 4031 6.708 4.499 1.913 -2.3398 0.9670 -1.3257 14174TIP3 H2 4032 6.822 4.476 1.816 -0.3816 2.1947 0.6002 14175TIP3 OH2 4033 9.538 5.850 10.546 -0.3847 0.2954 0.2058 14175TIP3 H1 4034 9.530 5.790 10.471 1.8114 1.1058 -0.7448 14175TIP3 H2 4035 9.467 5.823 10.605 -0.2245 -2.4674 -0.7042 14176TIP3 OH2 4036 10.028 11.874 8.170 -0.2592 0.3175 -0.4210 14176TIP3 H1 4037 10.054 11.782 8.180 0.2139 0.4901 -0.0514 14176TIP3 H2 4038 10.000 11.900 8.258 0.2745 0.7258 -0.3660 14177TIP3 OH2 4039 10.978 1.245 2.662 0.0355 0.2055 0.2095 14177TIP3 H1 4040 11.006 1.156 2.682 -0.1952 -0.0475 -0.5605 14177TIP3 H2 4041 11.038 1.274 2.593 1.3177 1.3426 1.7344 14178TIP3 OH2 4042 5.766 10.939 3.609 0.5867 0.1655 0.3580 14178TIP3 H1 4043 5.677 10.919 3.636 -0.7542 2.0148 -2.3630 14178TIP3 H2 4044 5.794 10.862 3.559 -1.0504 1.0515 -2.1130 14179TIP3 OH2 4045 10.758 4.256 10.484 -0.2291 -0.1345 -0.3433 14179TIP3 H1 4046 10.685 4.255 10.422 -0.7188 -0.5543 0.2211 14179TIP3 H2 4047 10.756 4.345 10.520 -1.2302 -0.4851 0.5270 14180TIP3 OH2 4048 2.331 0.240 2.410 0.5628 -0.0957 -0.1699 14180TIP3 H1 4049 2.421 0.267 2.428 -0.2157 2.0636 0.8249 14180TIP3 H2 4050 2.279 0.318 2.430 -1.4984 -1.1982 -1.0437 14181TIP3 OH2 4051 4.535 2.317 0.329 0.2777 0.6512 -0.2788 14181TIP3 H1 4052 4.591 2.368 0.388 -2.6393 1.6349 1.9053 14181TIP3 H2 4053 4.500 2.381 0.268 0.3842 0.3029 -0.7149 14182TIP3 OH2 4054 3.607 10.120 10.511 -0.2365 -0.0025 0.0248 14182TIP3 H1 4055 3.597 10.118 10.607 1.0424 0.6446 0.1934 14182TIP3 H2 4056 3.517 10.126 10.478 -0.7670 -1.2055 1.1405 14183TIP3 OH2 4057 1.348 1.693 7.820 -0.3138 0.3573 -0.3667 14183TIP3 H1 4058 1.273 1.748 7.798 -0.8819 -0.6835 -1.1054 14183TIP3 H2 4059 1.425 1.743 7.791 -0.8334 0.6814 -1.2170 14184TIP3 OH2 4060 2.347 4.009 9.607 -0.5139 0.2638 -0.2349 14184TIP3 H1 4061 2.415 3.952 9.644 0.0902 0.5299 -0.9262 14184TIP3 H2 4062 2.341 3.983 9.516 0.2570 1.7643 -0.7445 14185TIP3 OH2 4063 11.664 2.125 9.445 0.3093 0.3073 0.0835 14185TIP3 H1 4064 11.656 2.211 9.486 0.2704 0.2442 0.2069 14185TIP3 H2 4065 11.657 2.063 9.517 1.5027 0.2280 0.1345 14186TIP3 OH2 4066 4.608 5.285 9.790 -0.0297 0.2822 0.2483 14186TIP3 H1 4067 4.613 5.191 9.776 -0.0028 0.4134 -0.6511 14186TIP3 H2 4068 4.655 5.300 9.873 1.8015 -0.2480 -0.6407 14187TIP3 OH2 4069 7.759 9.038 0.783 0.5910 -0.5129 0.5608 14187TIP3 H1 4070 7.816 9.088 0.724 0.0001 -0.5615 -0.0563 14187TIP3 H2 4071 7.685 9.012 0.729 0.5941 -1.5499 1.0302 14188TIP3 OH2 4072 0.455 2.641 9.696 0.6430 -0.5939 0.2017 14188TIP3 H1 4073 0.523 2.645 9.629 0.9216 -1.2150 0.4429 14188TIP3 H2 4074 0.465 2.723 9.744 1.3720 -0.7772 0.3742 14189TIP3 OH2 4075 5.791 5.107 8.223 -0.0982 0.4500 -0.1196 14189TIP3 H1 4076 5.751 5.043 8.282 -0.5392 0.2884 -0.5832 14189TIP3 H2 4077 5.865 5.061 8.184 -1.7228 -0.6128 -2.1749 14190TIP3 OH2 4078 6.310 8.289 9.506 0.0027 0.8010 0.8606 14190TIP3 H1 4079 6.287 8.301 9.414 -1.1115 0.6309 1.1048 14190TIP3 H2 4080 6.242 8.335 9.555 -0.9066 -1.2756 1.6501 14191TIP3 OH2 4081 2.917 9.454 0.680 1.0532 0.0029 0.6951 14191TIP3 H1 4082 2.985 9.387 0.687 1.1041 -0.1779 -1.1605 14191TIP3 H2 4083 2.957 9.523 0.626 -0.2988 -0.2138 -0.6307 14192TIP3 OH2 4084 7.291 12.022 0.541 0.0954 -0.2039 -0.4655 14192TIP3 H1 4085 7.328 12.051 0.625 1.4343 -0.1834 -1.0339 14192TIP3 H2 4086 7.209 11.980 0.565 -0.0476 0.6911 0.7561 14193TIP3 OH2 4087 0.548 5.211 0.752 -0.1595 0.0303 -0.0027 14193TIP3 H1 4088 0.541 5.300 0.786 -1.1848 0.5013 -1.3663 14193TIP3 H2 4089 0.475 5.202 0.690 0.3143 -1.5316 -0.3972 14194TIP3 OH2 4090 11.760 11.436 3.106 -0.1841 -0.6757 0.0397 14194TIP3 H1 4091 11.723 11.499 3.168 1.9828 -1.9506 2.8691 14194TIP3 H2 4092 11.713 11.452 3.024 -2.6381 1.7144 1.7421 14195TIP3 OH2 4093 2.125 11.324 1.065 -0.5307 -0.6516 -0.0489 14195TIP3 H1 4094 2.067 11.249 1.080 -1.3128 -0.3931 -1.5579 14195TIP3 H2 4095 2.076 11.399 1.099 -0.5568 -0.5877 -0.2276 14196TIP3 OH2 4096 5.993 4.927 3.207 0.0185 -0.1883 -0.1773 14196TIP3 H1 4097 6.027 4.968 3.287 0.7601 2.2704 -1.6695 14196TIP3 H2 4098 6.061 4.863 3.184 0.6871 0.3655 0.1938 14197TIP3 OH2 4099 10.526 2.271 10.784 0.4231 0.8321 -0.1940 14197TIP3 H1 4100 10.477 2.237 10.709 -0.5471 0.1738 0.7195 14197TIP3 H2 4101 10.482 2.234 10.860 -0.5754 3.9189 0.8848 14198TIP3 OH2 4102 5.213 5.809 1.010 -0.7269 0.0693 0.2220 14198TIP3 H1 4103 5.123 5.835 1.028 -1.8770 0.0129 -4.2440 14198TIP3 H2 4104 5.212 5.713 1.014 -0.6755 0.0804 0.6361 14199TIP3 OH2 4105 1.596 5.553 9.954 0.2931 -0.1721 0.0790 14199TIP3 H1 4106 1.685 5.525 9.974 1.2204 0.2695 -2.9331 14199TIP3 H2 4107 1.573 5.503 9.875 -0.4969 2.6596 -1.6217 14200TIP3 OH2 4108 0.257 3.642 10.462 -0.0953 -0.3482 0.9531 14200TIP3 H1 4109 0.325 3.576 10.475 -0.4104 -0.4784 2.1181 14200TIP3 H2 4110 0.178 3.601 10.498 -0.1758 0.8703 2.2687 14201TIP3 OH2 4111 8.058 9.746 0.940 0.2208 -0.2490 0.0838 14201TIP3 H1 4112 8.058 9.662 0.986 0.0566 -0.9458 -1.1160 14201TIP3 H2 4113 7.965 9.767 0.929 0.2427 -0.3881 -0.4128 14202TIP3 OH2 4114 0.586 4.273 2.262 0.4108 -0.5519 0.3125 14202TIP3 H1 4115 0.622 4.194 2.303 -0.7798 -1.2290 0.1050 14202TIP3 H2 4116 0.663 4.323 2.235 1.1936 -1.3600 0.9748 14203TIP3 OH2 4117 11.871 7.812 9.783 0.3041 -0.3820 -0.0184 14203TIP3 H1 4118 11.936 7.865 9.830 2.0472 -3.1367 0.9979 14203TIP3 H2 4119 11.913 7.726 9.775 -2.0755 -1.4755 -2.0723 14204TIP3 OH2 4120 11.389 0.848 0.303 -0.4457 0.5025 -0.3135 14204TIP3 H1 4121 11.401 0.756 0.278 -0.9110 -0.2068 1.8780 14204TIP3 H2 4122 11.347 0.888 0.228 -0.5711 -1.1661 -1.1792 14205TIP3 OH2 4123 4.881 7.009 9.105 -0.4101 -0.3284 0.3326 14205TIP3 H1 4124 4.812 6.951 9.138 0.2204 -1.6775 -0.6350 14205TIP3 H2 4125 4.961 6.978 9.147 -0.2399 0.6691 0.7711 14206TIP3 OH2 4126 4.424 8.284 1.362 -0.3876 0.5204 0.1988 14206TIP3 H1 4127 4.375 8.293 1.444 -0.9365 -0.0655 -0.0597 14206TIP3 H2 4128 4.500 8.341 1.374 -0.8222 0.9888 0.8364 14207TIP3 OH2 4129 10.651 7.918 8.769 0.2811 0.1537 0.1937 14207TIP3 H1 4130 10.591 7.913 8.695 -1.4318 -0.0927 1.5346 14207TIP3 H2 4131 10.719 7.978 8.740 0.4077 -0.9586 -2.0577 14208TIP3 OH2 4132 10.688 4.615 8.080 -0.1159 -0.4385 0.1441 14208TIP3 H1 4133 10.668 4.629 7.987 -0.2154 -1.0032 0.0746 14208TIP3 H2 4134 10.652 4.528 8.098 0.0689 -0.4034 0.6662 14209TIP3 OH2 4135 3.528 12.040 10.019 0.2926 -0.4089 -0.0577 14209TIP3 H1 4136 3.604 11.997 10.059 -0.3920 -1.2005 0.4342 14209TIP3 H2 4137 3.563 12.122 9.984 1.5540 -1.1264 -0.5915 14210TIP3 OH2 4138 5.478 7.607 10.444 -0.0501 0.2277 0.0697 14210TIP3 H1 4139 5.489 7.679 10.381 -2.1986 0.3874 -0.2110 14210TIP3 H2 4140 5.429 7.646 10.516 1.5010 -0.2193 1.4075 14211TIP3 OH2 4141 7.049 11.121 3.010 0.5320 -0.6790 -0.1150 14211TIP3 H1 4142 6.980 11.067 3.049 1.7391 -2.0270 0.2441 14211TIP3 H2 4143 7.058 11.087 2.921 1.0043 -0.7938 -0.0277 14212TIP3 OH2 4144 2.321 2.978 0.362 0.0472 0.2945 -0.1361 14212TIP3 H1 4145 2.248 2.917 0.376 0.7680 -0.8704 -1.2092 14212TIP3 H2 4146 2.378 2.933 0.299 1.6326 1.2264 0.5735 14213TIP3 OH2 4147 6.174 2.618 8.965 0.2717 -0.8073 -0.0245 14213TIP3 H1 4148 6.204 2.704 8.936 0.3076 -0.4374 1.0703 14213TIP3 H2 4149 6.217 2.556 8.906 0.6542 -0.1047 -0.4959 14214TIP3 OH2 4150 4.485 9.200 2.246 -0.3104 -0.0006 -0.2680 14214TIP3 H1 4151 4.543 9.276 2.244 0.1405 -0.3506 -1.0154 14214TIP3 H2 4152 4.458 9.189 2.155 -0.0895 -0.9465 -0.2260 14215TIP3 OH2 4153 4.813 11.315 8.780 -0.1242 -0.7324 -0.3168 14215TIP3 H1 4154 4.722 11.339 8.766 -0.1409 -0.8945 -0.4799 14215TIP3 H2 4155 4.859 11.398 8.786 -0.4604 -0.6038 0.9862 14216TIP3 OH2 4156 1.677 12.009 10.155 -0.4049 0.2240 -0.4017 14216TIP3 H1 4157 1.696 12.088 10.104 1.2763 -1.9461 -3.5376 14216TIP3 H2 4158 1.762 11.964 10.161 -1.0099 -0.6942 2.5843 14217TIP3 OH2 4159 4.514 5.656 10.150 -0.0443 -0.0656 0.2410 14217TIP3 H1 4160 4.580 5.704 10.099 0.5840 -1.4889 -0.3310 14217TIP3 H2 4161 4.543 5.665 10.241 0.3906 0.1559 0.0856 14218TIP3 OH2 4162 4.368 7.795 1.036 -0.1155 -0.2861 0.9812 14218TIP3 H1 4163 4.463 7.786 1.029 -0.2419 -1.3757 0.4542 14218TIP3 H2 4164 4.350 7.785 1.129 0.3499 0.7223 1.1935 14219TIP3 OH2 4165 5.117 8.444 11.034 0.3086 0.4526 -0.2246 14219TIP3 H1 4166 5.060 8.420 0.039 0.5804 0.3167 -0.0525 14219TIP3 H2 4167 5.205 8.447 0.005 0.4520 0.3903 -0.5406 14220TIP3 OH2 4168 0.612 8.055 11.046 -0.0050 -0.3536 -0.4392 14220TIP3 H1 4169 0.569 8.033 0.060 -1.3166 -4.7683 -2.0598 14220TIP3 H2 4170 0.704 8.033 11.060 0.9255 3.5508 1.1355 14221TIP3 OH2 4171 6.031 6.570 7.486 -0.0735 0.2945 0.1956 14221TIP3 H1 4172 6.018 6.663 7.508 -1.2831 0.4638 -1.0528 14221TIP3 H2 4173 6.052 6.570 7.393 -0.8999 -0.7307 -0.0093 14222TIP3 OH2 4174 1.561 7.600 7.048 -0.6097 0.1901 0.1689 14222TIP3 H1 4175 1.654 7.612 7.025 -0.1230 -2.2965 0.5355 14222TIP3 H2 4176 1.538 7.680 7.096 1.2337 1.0180 -0.2117 14223TIP3 OH2 4177 7.277 10.252 9.730 0.3614 0.0838 -0.2556 14223TIP3 H1 4178 7.370 10.270 9.741 0.2985 0.0620 0.3928 14223TIP3 H2 4179 7.260 10.177 9.788 0.0143 -0.1452 -0.6451 14224TIP3 OH2 4180 8.830 6.973 0.822 0.0565 0.3987 -0.0596 14224TIP3 H1 4181 8.919 6.945 0.804 -0.3484 0.3469 -2.3502 14224TIP3 H2 4182 8.824 6.976 0.917 2.1059 -0.8081 0.1648 14225TIP3 OH2 4183 2.035 2.910 6.906 -0.0736 -0.1442 -0.1889 14225TIP3 H1 4184 2.062 2.982 6.849 -0.8786 0.6494 0.4055 14225TIP3 H2 4185 2.107 2.900 6.968 -0.2201 0.5758 0.1085 14226TIP3 OH2 4186 11.105 10.034 2.326 0.0530 0.2136 -0.6050 14226TIP3 H1 4187 11.049 10.003 2.398 0.0153 0.5184 -0.5007 14226TIP3 H2 4188 11.046 10.041 2.251 -0.5762 2.6550 0.0360 14227TIP3 OH2 4189 10.437 6.764 2.362 -0.2345 -0.1485 0.7869 14227TIP3 H1 4190 10.440 6.672 2.335 4.3262 -0.0948 0.3997 14227TIP3 H2 4191 10.471 6.764 2.451 -0.7591 1.1641 1.0083 14228TIP3 OH2 4192 1.303 6.065 8.916 -0.4366 -0.3920 0.4842 14228TIP3 H1 4193 1.257 6.047 8.999 -0.5753 0.5005 0.6036 14228TIP3 H2 4194 1.365 5.992 8.908 -0.0584 -0.2195 1.6410 14229TIP3 OH2 4195 10.145 5.106 2.002 0.1274 -0.4002 1.0718 14229TIP3 H1 4196 10.132 5.077 1.912 -2.9372 0.4104 1.1299 14229TIP3 H2 4197 10.237 5.133 2.006 0.5117 -1.0654 -1.6003 14230TIP3 OH2 4198 0.283 10.392 10.404 0.3749 -0.3622 0.1286 14230TIP3 H1 4199 0.243 10.321 10.354 0.7328 -1.3210 1.1602 14230TIP3 H2 4200 0.264 10.371 10.495 0.6082 0.8104 0.4687 14231TIP3 OH2 4201 4.478 2.919 10.710 0.4338 -0.2564 -0.6964 14231TIP3 H1 4202 4.510 2.848 10.654 0.0068 0.0806 -1.3852 14231TIP3 H2 4203 4.409 2.879 10.763 1.1806 -0.7003 -0.0377 14232TIP3 OH2 4204 10.519 5.388 7.803 0.1645 0.1029 -0.4271 14232TIP3 H1 4205 10.512 5.412 7.710 0.8507 -0.6428 -0.6806 14232TIP3 H2 4206 10.504 5.470 7.850 -0.2228 0.4851 -1.1930 14233TIP3 OH2 4207 3.593 6.750 8.863 -0.4360 -0.2030 0.5153 14233TIP3 H1 4208 3.522 6.712 8.914 -2.6208 2.0067 -0.6909 14233TIP3 H2 4209 3.588 6.708 8.777 -1.4681 1.1721 -0.1278 14234TIP3 OH2 4210 8.560 3.437 10.804 0.3843 0.0534 0.5984 14234TIP3 H1 4211 8.613 3.493 10.748 0.4167 0.1136 0.6892 14234TIP3 H2 4212 8.622 3.398 10.866 0.7544 -1.9388 -0.9227 14235TIP3 OH2 4213 2.300 3.443 0.932 -0.0256 -0.2989 -0.2549 14235TIP3 H1 4214 2.220 3.394 0.913 -0.3185 -0.0892 0.3819 14235TIP3 H2 4215 2.334 3.403 1.012 0.9349 -0.8924 -0.9454 14236TIP3 OH2 4216 6.927 3.106 9.555 0.1709 -0.1824 -0.0566 14236TIP3 H1 4217 6.932 3.012 9.534 0.3408 -0.5733 1.5946 14236TIP3 H2 4218 6.970 3.114 9.640 -0.5851 1.2756 0.2200 14237TIP3 OH2 4219 12.020 10.383 9.326 0.7497 0.1940 0.4386 14237TIP3 H1 4220 11.968 10.419 9.254 1.3624 1.6086 0.6738 14237TIP3 H2 4221 11.994 10.435 9.402 -1.3964 -2.5665 1.7785 14238TIP3 OH2 4222 2.126 1.758 2.297 0.3745 -0.4004 0.3929 14238TIP3 H1 4223 2.073 1.799 2.365 0.8956 0.8177 0.0916 14238TIP3 H2 4224 2.213 1.795 2.309 0.2418 0.7095 -1.5879 14239TIP3 OH2 4225 3.468 6.143 3.129 0.3500 -0.4943 -0.0684 14239TIP3 H1 4226 3.380 6.121 3.158 0.3265 -1.5551 -0.8964 14239TIP3 H2 4227 3.469 6.239 3.125 -0.6703 -0.4673 0.2115 14240TIP3 OH2 4228 7.491 7.679 2.667 -0.6586 0.0462 -0.2827 14240TIP3 H1 4229 7.425 7.727 2.717 -0.6200 2.0919 -2.0203 14240TIP3 H2 4230 7.566 7.738 2.664 0.8161 -1.7156 0.5969 14241TIP3 OH2 4231 2.566 0.556 0.025 -0.3644 0.0837 0.9159 14241TIP3 H1 4232 2.470 0.562 0.020 -0.4957 -0.5683 2.3620 14241TIP3 H2 4233 2.596 0.644 0.002 -1.2653 0.1230 -0.2104 14242TIP3 OH2 4234 10.406 9.873 3.180 0.3865 0.3378 0.3764 14242TIP3 H1 4235 10.331 9.818 3.201 0.1170 0.6537 0.2552 14242TIP3 H2 4236 10.450 9.889 3.264 -0.2308 0.9426 0.5992 14243TIP3 OH2 4237 2.716 2.858 2.168 -0.3113 0.2285 0.1234 14243TIP3 H1 4238 2.669 2.921 2.223 -0.4080 0.0671 0.2244 14243TIP3 H2 4239 2.651 2.792 2.147 0.2456 -0.8051 1.4947 14244TIP3 OH2 4240 5.186 11.762 0.434 -0.3292 -0.3715 -0.1451 14244TIP3 H1 4241 5.121 11.832 0.426 0.9516 1.0300 1.1300 14244TIP3 H2 4242 5.219 11.749 0.345 -0.5387 0.6804 -0.3859 14245TIP3 OH2 4243 6.705 8.910 8.109 0.2905 0.8494 0.3790 14245TIP3 H1 4244 6.739 8.917 8.020 2.2929 0.3167 1.0502 14245TIP3 H2 4245 6.670 8.821 8.115 -0.0086 0.9459 0.0791 14246TIP3 OH2 4246 10.142 6.296 8.971 -0.1890 0.4123 -0.2471 14246TIP3 H1 4247 10.086 6.369 8.943 -0.8476 -0.4743 -1.3494 14246TIP3 H2 4248 10.155 6.245 8.891 1.0590 -0.1613 0.3015 14247TIP3 OH2 4249 11.092 2.548 10.371 -0.9929 0.4366 -0.6335 14247TIP3 H1 4250 11.057 2.527 10.458 -2.5501 0.9202 -1.0995 14247TIP3 H2 4251 11.147 2.625 10.384 -1.7661 0.9229 -0.1600 14248TIP3 OH2 4252 8.444 6.349 7.874 0.0376 0.1550 0.0090 14248TIP3 H1 4253 8.511 6.313 7.933 -1.3318 1.6413 2.6245 14248TIP3 H2 4254 8.406 6.272 7.832 0.9541 -0.9868 1.1845 14249TIP3 OH2 4255 6.696 9.268 2.507 -0.4934 -0.2189 0.3337 14249TIP3 H1 4256 6.647 9.348 2.492 -0.0707 0.1922 1.1069 14249TIP3 H2 4257 6.632 9.206 2.543 -1.1288 -0.6782 -1.4732 14250TIP3 OH2 4258 9.171 4.735 10.387 -0.5077 0.1833 -0.1353 14250TIP3 H1 4259 9.142 4.644 10.395 -1.0041 0.3884 0.5208 14250TIP3 H2 4260 9.103 4.785 10.431 0.6779 0.7096 1.1610 14251TIP3 OH2 4261 6.920 2.728 2.705 0.3653 0.0097 0.2642 14251TIP3 H1 4262 6.989 2.663 2.692 1.2106 1.1612 -1.4130 14251TIP3 H2 4263 6.900 2.760 2.617 -0.9355 1.1149 0.9150 14252TIP3 OH2 4264 6.196 0.375 8.493 -0.2610 -0.0227 0.1250 14252TIP3 H1 4265 6.194 0.381 8.588 -1.4420 0.7744 0.0771 14252TIP3 H2 4266 6.198 0.281 8.474 -1.7203 -0.2561 0.9508 14253TIP3 OH2 4267 9.646 8.399 2.638 0.1606 -0.2593 0.3522 14253TIP3 H1 4268 9.673 8.486 2.607 -1.2396 -0.1544 -0.6784 14253TIP3 H2 4269 9.678 8.394 2.728 -1.4239 2.1348 1.1515 14254TIP3 OH2 4270 0.587 4.404 8.765 0.1284 0.0519 0.1712 14254TIP3 H1 4271 0.599 4.484 8.713 -2.1428 1.6497 1.8922 14254TIP3 H2 4272 0.524 4.352 8.716 -0.1053 0.3877 0.1105 14255TIP3 OH2 4273 11.326 5.286 10.347 0.0672 -0.0435 0.1252 14255TIP3 H1 4274 11.318 5.359 10.408 1.1142 0.5387 -0.4132 14255TIP3 H2 4275 11.295 5.322 10.263 1.0672 -0.0457 -0.2583 14256TIP3 OH2 4276 2.068 4.800 3.488 -0.0050 0.4205 -0.1300 14256TIP3 H1 4277 1.984 4.755 3.501 0.3580 -0.1465 0.2934 14256TIP3 H2 4278 2.043 4.891 3.472 -0.8273 -0.1853 -2.6255 14257TIP3 OH2 4279 7.922 2.898 2.955 0.1485 -0.3460 -0.4097 14257TIP3 H1 4280 7.920 2.854 3.041 0.8129 -1.0491 -0.7430 14257TIP3 H2 4281 7.927 2.826 2.892 0.1524 0.1853 -1.0182 14258TIP3 OH2 4282 9.999 4.144 0.014 0.5200 -0.5536 0.7416 14258TIP3 H1 4283 9.976 4.128 0.105 1.3394 -0.5306 0.9655 14258TIP3 H2 4284 10.055 4.222 0.017 -0.9492 0.5960 0.0062 14259TIP3 OH2 4285 8.071 0.052 3.117 0.0407 0.5884 -0.8299 14259TIP3 H1 4286 8.045 12.165 3.044 0.1203 2.1446 -2.0770 14259TIP3 H2 4287 8.108 12.159 3.181 -0.2827 -0.8334 -1.9552 14260TIP3 OH2 4288 11.472 0.706 2.425 -0.4697 -0.2153 1.1901 14260TIP3 H1 4289 11.537 0.728 2.492 1.6660 0.5183 -0.9711 14260TIP3 H2 4290 11.464 0.610 2.431 1.1920 -0.3829 1.2417 14261TIP3 OH2 4291 0.057 5.847 10.316 0.1338 0.1106 -0.2659 14261TIP3 H1 4292 0.089 5.850 10.226 2.1961 -0.3948 0.3842 14261TIP3 H2 4293 0.031 5.756 10.330 0.7438 -0.0385 -0.0728 14262TIP3 OH2 4294 10.684 6.924 9.471 -0.2069 -0.3256 -0.0883 14262TIP3 H1 4295 10.769 6.925 9.516 0.2561 1.7013 -0.8980 14262TIP3 H2 4296 10.689 6.997 9.410 -1.8254 -1.3634 -1.5569 14263TIP3 OH2 4297 8.545 2.037 8.483 0.3546 0.3642 0.1859 14263TIP3 H1 4298 8.579 2.080 8.405 0.8375 -1.1220 -0.4645 14263TIP3 H2 4299 8.584 1.949 8.481 -0.7049 -0.1702 1.3648 14264TIP3 OH2 4300 10.851 11.899 3.682 0.3377 0.0079 -0.2634 14264TIP3 H1 4301 10.759 11.921 3.700 -0.0073 -2.6096 1.6326 14264TIP3 H2 4302 10.897 11.983 3.690 -1.5862 1.0228 0.9986 14265TIP3 OH2 4303 1.036 10.457 0.449 -0.0525 -0.0097 0.1936 14265TIP3 H1 4304 1.103 10.403 0.491 0.3663 0.8672 0.6837 14265TIP3 H2 4305 1.049 10.441 0.355 0.2918 -0.4912 0.3159 14266TIP3 OH2 4306 6.455 8.387 0.656 0.7083 0.4356 -0.7365 14266TIP3 H1 4307 6.414 8.465 0.620 -0.5574 -0.4268 -1.2370 14266TIP3 H2 4308 6.541 8.384 0.614 -0.0051 0.4873 -2.2572 14267TIP3 OH2 4309 11.053 9.336 7.765 -0.2565 -0.0223 0.0713 14267TIP3 H1 4310 11.062 9.292 7.850 0.9331 -0.0368 -0.0327 14267TIP3 H2 4311 10.959 9.350 7.754 -0.4318 -0.0734 1.3636 14268TIP3 OH2 4312 5.141 6.398 8.799 -0.1144 0.2629 0.1754 14268TIP3 H1 4313 5.142 6.494 8.797 0.7982 0.3249 1.7945 14268TIP3 H2 4314 5.104 6.376 8.884 2.3842 -0.7286 1.0904 14269TIP3 OH2 4315 8.239 6.986 10.241 0.5181 0.3776 0.3625 14269TIP3 H1 4316 8.296 7.059 10.216 1.6436 0.0849 1.9077 14269TIP3 H2 4317 8.281 6.909 10.203 -0.7308 0.5059 -1.3611 14270TIP3 OH2 4318 0.409 8.863 9.514 0.3475 -0.5059 -0.0700 14270TIP3 H1 4319 0.321 8.844 9.480 0.4762 -1.0128 -0.1280 14270TIP3 H2 4320 0.404 8.954 9.544 -0.5590 -0.9141 1.0730 14271TIP3 OH2 4321 10.798 3.041 1.170 -0.0424 -0.4550 0.0705 14271TIP3 H1 4322 10.885 3.002 1.176 1.3205 2.4266 1.0533 14271TIP3 H2 4323 10.768 3.021 1.081 1.7545 -1.2786 -0.3814 14272TIP3 OH2 4324 3.400 7.434 8.356 0.4725 -0.2403 0.0582 14272TIP3 H1 4325 3.441 7.383 8.426 -0.9152 1.1416 2.0005 14272TIP3 H2 4326 3.343 7.371 8.311 0.1288 -0.8170 1.2578 14273TIP3 OH2 4327 3.594 8.682 0.084 0.0558 -0.2972 -0.1297 14273TIP3 H1 4328 3.631 8.650 0.166 -0.0398 0.3142 0.1564 14273TIP3 H2 4329 3.647 8.639 0.016 0.0535 -0.9016 0.2406 14274TIP3 OH2 4330 2.164 0.778 2.036 0.9293 -0.0395 0.1927 14274TIP3 H1 4331 2.147 0.841 2.106 -1.7884 -1.4566 0.9385 14274TIP3 H2 4332 2.149 0.692 2.076 0.4813 -0.9558 -1.8020 14275TIP3 OH2 4333 6.481 1.516 10.766 0.1181 0.1999 -0.3596 14275TIP3 H1 4334 6.467 1.603 10.803 1.3526 -0.8840 2.9897 14275TIP3 H2 4335 6.463 1.456 10.838 -0.9603 -2.4208 -2.6179 14276TIP3 OH2 4336 3.381 8.970 3.006 0.2646 0.0159 -0.0298 14276TIP3 H1 4337 3.318 8.919 2.957 0.8793 -0.2195 -0.5841 14276TIP3 H2 4338 3.336 8.991 3.088 -0.8035 0.4877 -0.7121 14277TIP3 OH2 4339 7.606 4.445 10.915 0.2133 -0.2205 -0.4321 14277TIP3 H1 4340 7.587 4.421 11.006 -2.4669 0.1936 -0.8008 14277TIP3 H2 4341 7.633 4.363 10.874 -3.2909 -1.6023 -0.3285 14278TIP3 OH2 4342 5.407 7.531 2.173 -0.8039 0.2648 0.3701 14278TIP3 H1 4343 5.417 7.445 2.131 0.8774 0.5261 0.1650 14278TIP3 H2 4344 5.497 7.563 2.183 -1.4417 2.5659 -0.7052 14279TIP3 OH2 4345 7.608 3.121 2.185 0.2552 0.1474 0.2709 14279TIP3 H1 4346 7.542 3.171 2.232 1.6729 1.2052 1.2462 14279TIP3 H2 4347 7.686 3.125 2.241 1.6894 0.4916 -1.6191 14280TIP3 OH2 4348 11.391 9.400 7.837 0.8207 0.6280 -0.4489 14280TIP3 H1 4349 11.428 9.395 7.925 0.4063 0.3414 -0.2874 14280TIP3 H2 4350 11.399 9.311 7.802 0.3131 0.5700 -0.4220 14281TIP3 OH2 4351 6.239 9.538 0.401 -0.4526 0.4007 -0.0868 14281TIP3 H1 4352 6.290 9.486 0.462 -1.7500 -0.5395 0.2438 14281TIP3 H2 4353 6.294 9.614 0.381 0.7424 -0.2119 0.7968 14282TIP3 OH2 4354 10.854 8.055 1.144 0.2155 0.2337 0.0360 14282TIP3 H1 4355 10.856 8.151 1.146 -1.5915 0.2960 0.5917 14282TIP3 H2 4356 10.884 8.032 1.056 0.1330 1.3307 -0.2901 14283TIP3 OH2 4357 8.153 6.443 0.714 -0.0411 -0.0394 -0.3762 14283TIP3 H1 4358 8.238 6.449 0.758 -0.6269 4.4800 0.5770 14283TIP3 H2 4359 8.091 6.427 0.786 -0.3797 1.2737 -0.3466 14284TIP3 OH2 4360 8.661 9.937 1.265 -0.6011 0.6268 0.4513 14284TIP3 H1 4361 8.646 9.844 1.283 1.5103 0.4014 1.3339 14284TIP3 H2 4362 8.671 9.942 1.170 -2.1071 0.2022 0.2481 14285TIP3 OH2 4363 7.527 8.749 1.501 -0.2946 -0.1558 0.7444 14285TIP3 H1 4364 7.492 8.772 1.415 -0.2322 0.2580 0.8275 14285TIP3 H2 4365 7.521 8.654 1.505 -1.0395 -0.1193 0.5992 14286TIP3 OH2 4366 9.568 2.085 1.109 0.3509 0.7748 0.7928 14286TIP3 H1 4367 9.579 2.128 1.025 2.8352 1.3539 1.3324 14286TIP3 H2 4368 9.478 2.104 1.135 0.0991 2.0546 -0.9189 14287TIP3 OH2 4369 8.079 4.623 10.663 -0.2024 -0.2520 -0.3244 14287TIP3 H1 4370 8.171 4.603 10.677 -0.1201 0.2358 -0.1754 14287TIP3 H2 4371 8.046 4.645 10.750 -0.1322 0.9272 -0.5808 14288TIP3 OH2 4372 9.210 3.836 9.976 -0.0380 0.1533 0.2148 14288TIP3 H1 4373 9.206 3.815 10.070 -0.1338 0.7501 0.3477 14288TIP3 H2 4374 9.151 3.911 9.965 0.5163 0.5422 -0.1912 14289TIP3 OH2 4375 7.199 9.096 3.392 -0.1654 0.7630 -0.0201 14289TIP3 H1 4376 7.133 9.072 3.328 1.4222 -0.7509 -1.1939 14289TIP3 H2 4377 7.159 9.076 3.477 -1.5098 0.7393 -0.6371 14290TIP3 OH2 4378 8.298 1.370 11.059 0.1398 0.3235 0.5785 14290TIP3 H1 4379 8.366 1.368 10.992 0.2783 1.1324 0.6846 14290TIP3 H2 4380 8.216 1.377 11.010 0.2682 1.3856 0.4883 14291TIP3 OH2 4381 7.070 5.105 2.326 -0.0539 0.3092 -0.1647 14291TIP3 H1 4382 7.048 5.033 2.385 0.0191 0.0589 -0.4347 14291TIP3 H2 4383 7.126 5.163 2.377 0.9926 -0.5028 -0.3277 14292TIP3 OH2 4384 8.020 2.201 10.429 0.1852 0.0998 -0.1131 14292TIP3 H1 4385 8.000 2.131 10.367 0.8664 -1.3564 1.2490 14292TIP3 H2 4386 8.115 2.209 10.427 0.5947 -2.1622 2.8853 14293TIP3 OH2 4387 10.625 7.410 1.753 -0.1091 0.3091 -0.3260 14293TIP3 H1 4388 10.535 7.406 1.785 -0.1440 -0.2601 -0.4717 14293TIP3 H2 4389 10.665 7.483 1.800 -0.5852 0.4251 -0.0994 14294TIP3 OH2 4390 3.242 1.139 7.641 -0.3280 -0.3367 0.4351 14294TIP3 H1 4391 3.157 1.166 7.675 -0.7214 -0.4125 -0.4463 14294TIP3 H2 4392 3.225 1.119 7.549 0.9492 1.1268 -0.1574 14295TIP3 OH2 4393 10.425 11.489 9.439 0.6285 -0.5524 -0.0880 14295TIP3 H1 4394 10.406 11.427 9.368 -2.1530 -1.7347 1.4884 14295TIP3 H2 4395 10.518 11.509 9.431 0.8156 -2.1336 -2.8560 14296TIP3 OH2 4396 10.448 3.041 10.302 -0.2873 -0.1587 0.3061 14296TIP3 H1 4397 10.396 3.062 10.380 2.0306 2.4613 1.3360 14296TIP3 H2 4398 10.413 3.099 10.234 0.1613 0.3906 0.5331 14297TIP3 OH2 4399 8.449 7.202 8.567 0.3696 1.4914 -0.5234 14297TIP3 H1 4400 8.443 7.297 8.559 -0.5701 1.5713 0.7710 14297TIP3 H2 4401 8.541 7.186 8.590 0.4763 2.0953 -0.5043 14298TIP3 OH2 4402 2.284 6.011 9.678 0.6712 0.6493 -0.4495 14298TIP3 H1 4403 2.300 5.917 9.665 1.0541 0.1314 2.9142 14298TIP3 H2 4404 2.190 6.021 9.661 -0.0099 -1.0052 1.7630 14299TIP3 OH2 4405 11.150 1.667 11.062 -0.1446 -0.1146 -0.3861 14299TIP3 H1 4406 11.143 1.699 10.972 0.1367 -0.5839 -0.5812 14299TIP3 H2 4407 11.070 1.616 0.007 -1.1472 1.5720 0.3122 14300TIP3 OH2 4408 8.909 10.103 1.795 -0.4510 0.0590 -0.0699 14300TIP3 H1 4409 8.844 10.166 1.764 -2.3115 -2.0774 -0.8476 14300TIP3 H2 4410 8.940 10.059 1.716 0.1364 -0.5934 0.5072 14301TIP3 OH2 4411 3.170 6.649 0.380 -0.1849 0.3346 0.2045 14301TIP3 H1 4412 3.182 6.678 0.289 -2.3745 -1.5759 -0.8039 14301TIP3 H2 4413 3.196 6.557 0.379 -1.8401 -0.1793 1.0617 14302TIP3 OH2 4414 5.875 5.041 1.129 0.0536 -0.1912 0.2206 14302TIP3 H1 4415 5.887 5.112 1.066 -1.8086 0.5282 0.5966 14302TIP3 H2 4416 5.926 5.068 1.206 0.1655 0.2498 -0.0066 14303TIP3 OH2 4417 10.025 10.410 1.190 0.3315 0.1614 0.1645 14303TIP3 H1 4418 9.957 10.356 1.151 1.0556 -2.0313 1.7254 14303TIP3 H2 4419 10.002 10.415 1.283 1.2277 1.0813 0.3574 14304TIP3 OH2 4420 2.918 6.968 2.407 0.3586 0.4437 0.2051 14304TIP3 H1 4421 2.887 7.051 2.442 3.1978 1.4416 0.5717 14304TIP3 H2 4422 2.915 6.908 2.481 -0.2816 0.6042 0.3165 14305TIP3 OH2 4423 7.794 11.303 10.446 0.1515 0.2312 -0.9912 14305TIP3 H1 4424 7.841 11.225 10.417 1.1488 1.0424 -1.5879 14305TIP3 H2 4425 7.732 11.270 10.512 3.2092 -0.5910 1.7538 14306TIP3 OH2 4426 7.399 2.024 2.574 -0.3441 -0.8509 0.1663 14306TIP3 H1 4427 7.325 2.071 2.536 0.2748 -0.8603 -1.0876 14306TIP3 H2 4428 7.455 2.092 2.612 -0.1906 -0.6969 -0.3307 14307TIP3 OH2 4429 9.137 2.291 9.652 -0.3703 0.3032 0.2590 14307TIP3 H1 4430 9.121 2.377 9.614 0.3744 0.2620 -0.1643 14307TIP3 H2 4431 9.087 2.231 9.597 -1.1423 0.4860 0.7406 14308TIP3 OH2 4432 6.252 10.871 8.249 -0.0405 -0.1332 -0.6216 14308TIP3 H1 4433 6.170 10.912 8.220 0.5066 0.5356 -1.2652 14308TIP3 H2 4434 6.269 10.804 8.182 -1.0723 -1.6707 0.5669 14309TIP3 OH2 4435 0.352 8.282 7.668 0.2103 0.6370 0.7502 14309TIP3 H1 4436 0.332 8.255 7.578 -0.9725 2.3195 0.4701 14309TIP3 H2 4437 0.448 8.291 7.669 0.1689 1.6347 -0.6838 14310TIP3 OH2 4438 1.343 5.358 8.100 -0.1457 0.3187 -0.2745 14310TIP3 H1 4439 1.332 5.396 8.013 -1.7874 -0.6298 -0.5325 14310TIP3 H2 4440 1.255 5.359 8.137 0.5944 1.0694 1.5636 14311TIP3 OH2 4441 8.525 2.170 9.966 0.5898 -0.3530 -0.1724 14311TIP3 H1 4442 8.471 2.238 10.007 1.0005 -0.1392 0.0297 14311TIP3 H2 4443 8.472 2.136 9.894 -0.0125 -0.5013 0.3354 14312TIP3 OH2 4444 3.234 0.531 1.794 -0.3952 -0.5423 -0.1438 14312TIP3 H1 4445 3.169 0.600 1.810 -0.3917 -0.3842 -0.7832 14312TIP3 H2 4446 3.318 0.572 1.815 -0.3016 -0.0367 -1.4014 14313TIP3 OH2 4447 2.144 6.967 1.170 0.1788 -0.9078 0.3589 14313TIP3 H1 4448 2.180 7.023 1.239 2.2884 -0.2967 -1.1523 14313TIP3 H2 4449 2.101 7.028 1.110 -0.3292 -1.2697 0.3525 14314TIP3 OH2 4450 0.272 6.276 3.494 -0.3090 -0.1814 -0.0174 14314TIP3 H1 4451 0.277 6.291 3.400 1.1067 -0.8422 -0.0720 14314TIP3 H2 4452 0.358 6.239 3.517 -1.1230 -1.3744 1.2805 14315TIP3 OH2 4453 1.686 1.866 0.168 -0.0420 -0.3682 -0.2949 14315TIP3 H1 4454 1.763 1.827 0.208 0.1077 1.7268 1.6623 14315TIP3 H2 4455 1.623 1.873 0.240 -0.8077 1.0103 -1.0524 14316TIP3 OH2 4456 4.245 4.946 10.262 -0.7741 -0.4735 0.4016 14316TIP3 H1 4457 4.167 4.979 10.305 0.2503 2.2572 0.3347 14316TIP3 H2 4458 4.217 4.925 10.173 -1.6142 -0.4316 0.6475 14317TIP3 OH2 4459 4.243 4.660 2.215 -0.7551 -0.2454 -0.1288 14317TIP3 H1 4460 4.201 4.638 2.298 -0.8380 0.7699 0.1143 14317TIP3 H2 4461 4.327 4.615 2.217 0.0189 1.1786 1.3106 14318TIP3 OH2 4462 8.841 10.941 1.564 -0.1116 -0.2803 -0.1277 14318TIP3 H1 4463 8.931 10.960 1.590 0.0360 0.2530 -0.9781 14318TIP3 H2 4464 8.794 11.023 1.578 -0.6801 -0.7937 1.1313 14319TIP3 OH2 4465 4.450 4.375 3.414 0.1355 -0.5609 0.2587 14319TIP3 H1 4466 4.473 4.409 3.328 -0.3890 -0.6716 0.0733 14319TIP3 H2 4467 4.396 4.444 3.453 -3.6288 -2.3362 -1.3233 14320TIP3 OH2 4468 5.418 0.926 1.332 0.0194 0.0842 -0.4181 14320TIP3 H1 4469 5.465 0.875 1.397 2.1175 1.6915 -0.5250 14320TIP3 H2 4470 5.378 0.998 1.381 -2.0769 -1.0324 -0.3923 14321TIP3 OH2 4471 10.975 2.861 2.285 0.0164 0.0402 0.3567 14321TIP3 H1 4472 10.941 2.923 2.349 -1.9646 0.4411 -1.0007 14321TIP3 H2 4473 11.070 2.867 2.294 -0.1520 -0.3588 3.6077 14322TIP3 OH2 4474 12.077 7.651 2.322 -0.7490 -0.6321 0.2221 14322TIP3 H1 4475 0.003 7.636 2.318 -0.5474 0.6018 -0.1679 14322TIP3 H2 4476 12.060 7.676 2.413 -0.2072 1.8457 -0.2741 14323TIP3 OH2 4477 4.693 3.017 9.175 -0.4996 0.1101 0.2876 14323TIP3 H1 4478 4.690 3.045 9.266 -1.1556 0.4056 0.1891 14323TIP3 H2 4479 4.600 3.009 9.150 -0.3481 -1.8338 0.2051 14324TIP3 OH2 4480 3.734 2.388 0.631 1.1144 0.1832 -0.3072 14324TIP3 H1 4481 3.781 2.472 0.627 0.3830 0.8190 2.3908 14324TIP3 H2 4482 3.800 2.323 0.606 2.1681 1.3981 -0.8142 14325TIP3 OH2 4483 7.715 0.069 1.782 -0.5633 0.3012 0.0219 14325TIP3 H1 4484 7.659 12.159 1.780 0.8151 -0.7386 0.2433 14325TIP3 H2 4485 7.736 0.081 1.874 0.9613 -0.3862 -0.2064 14326TIP3 OH2 4486 1.412 4.147 2.541 0.2918 -0.0565 0.2991 14326TIP3 H1 4487 1.379 4.113 2.624 -1.1825 1.9891 0.6494 14326TIP3 H2 4488 1.390 4.080 2.477 -0.4229 -0.7614 1.2475 14327TIP3 OH2 4489 5.450 9.616 3.418 -0.1713 -0.0915 -0.0965 14327TIP3 H1 4490 5.364 9.585 3.391 -0.9457 1.5308 0.3950 14327TIP3 H2 4491 5.432 9.686 3.481 1.5348 -0.8511 1.3007 14328TIP3 OH2 4492 10.859 9.582 0.997 0.1251 0.6347 -0.2161 14328TIP3 H1 4493 10.780 9.628 0.967 0.6284 1.6099 -0.0699 14328TIP3 H2 4494 10.830 9.536 1.076 -0.2354 1.1999 -0.0113 14329TIP3 OH2 4495 5.682 6.684 10.657 -0.1829 0.1568 -0.6501 14329TIP3 H1 4496 5.620 6.612 10.646 -0.5267 0.4282 -0.5272 14329TIP3 H2 4497 5.704 6.711 10.568 0.4526 -0.5210 -0.7059 14330TIP3 OH2 4498 8.178 10.281 10.521 0.0210 0.5126 -0.0098 14330TIP3 H1 4499 8.117 10.336 10.471 -0.7973 1.9045 2.3678 14330TIP3 H2 4500 8.124 10.209 10.553 0.5301 -0.3529 -1.0625 14331TIP3 OH2 4501 6.303 9.067 2.450 0.2452 0.3357 -0.4201 14331TIP3 H1 4502 6.300 9.046 2.357 -1.4027 1.2348 -0.5954 14331TIP3 H2 4503 6.222 9.032 2.486 0.2143 1.2043 0.4078 14332TIP3 OH2 4504 1.453 11.473 10.152 -0.1378 -0.3638 -0.2556 14332TIP3 H1 4505 1.393 11.457 10.079 0.3516 -3.5613 -0.1366 14332TIP3 H2 4506 1.485 11.386 10.176 1.5823 0.8106 2.2278 14333TIP3 OH2 4507 1.740 0.475 10.747 -0.5065 -0.5274 0.1722 14333TIP3 H1 4508 1.733 0.385 10.715 -0.3935 -0.3253 -0.4264 14333TIP3 H2 4509 1.733 0.529 10.669 0.1835 -0.0376 0.4429 14334TIP3 OH2 4510 11.967 7.650 0.304 -0.7916 -0.1144 0.2742 14334TIP3 H1 4511 11.967 7.609 0.390 2.3345 0.6273 0.7528 14334TIP3 H2 4512 11.945 7.741 0.320 2.8204 0.8172 0.9516 14335TIP3 OH2 4513 9.976 4.074 1.696 0.5410 0.0270 0.0615 14335TIP3 H1 4514 9.882 4.056 1.702 0.2447 1.5734 0.5633 14335TIP3 H2 4515 10.012 4.040 1.777 0.5671 -1.2397 -0.4479 14336TIP3 OH2 4516 5.681 9.809 0.158 -0.0139 -0.0421 -0.1126 14336TIP3 H1 4517 5.766 9.838 0.192 -0.0884 -0.3541 0.3541 14336TIP3 H2 4518 5.670 9.721 0.194 -1.1306 0.4932 0.9330 14337TIP3 OH2 4519 3.245 11.219 8.254 -0.4020 0.3884 0.4555 14337TIP3 H1 4520 3.208 11.263 8.330 -2.6461 0.0836 -0.3835 14337TIP3 H2 4521 3.172 11.214 8.192 1.1380 -0.0851 -1.4027 14338TIP3 OH2 4522 6.602 2.382 9.005 -0.2302 1.1409 0.3519 14338TIP3 H1 4523 6.622 2.291 8.987 1.9077 1.9151 -1.6880 14338TIP3 H2 4524 6.546 2.379 9.083 0.5324 -1.8255 0.9262 14339TIP3 OH2 4525 9.445 4.444 2.762 -0.1478 -0.3610 -0.0283 14339TIP3 H1 4526 9.358 4.441 2.802 -0.3170 -0.6874 -0.4172 14339TIP3 H2 4527 9.459 4.356 2.728 -0.0438 -0.0705 -0.7552 14340TIP3 OH2 4528 9.020 8.650 1.369 -0.1906 0.0089 -0.1108 14340TIP3 H1 4529 9.116 8.659 1.367 -0.3121 1.8498 0.9625 14340TIP3 H2 4530 8.992 8.707 1.440 -1.9490 -2.2272 1.1094 14341TIP3 OH2 4531 3.651 8.250 0.730 0.2203 -0.1088 0.5179 14341TIP3 H1 4532 3.709 8.324 0.749 -0.2248 1.1323 -2.4837 14341TIP3 H2 4533 3.699 8.173 0.760 2.6822 1.0195 -0.2839 14342TIP3 OH2 4534 5.844 3.934 9.134 -0.2766 -0.0402 -0.2540 14342TIP3 H1 4535 5.782 3.908 9.066 -1.0853 0.4515 0.2724 14342TIP3 H2 4536 5.887 4.012 9.099 1.4039 -1.3777 -1.3916 14343TIP3 OH2 4537 4.655 12.112 7.830 0.4225 -0.1918 -0.1070 14343TIP3 H1 4538 4.702 0.024 7.852 0.0307 0.2341 -0.7809 14343TIP3 H2 4539 4.613 12.131 7.746 -0.3075 -0.8341 0.0966 14344TIP3 OH2 4540 0.302 6.990 6.797 -0.4297 -0.0298 0.2489 14344TIP3 H1 4541 0.294 7.063 6.736 -0.5439 0.4723 0.8517 14344TIP3 H2 4542 0.281 6.912 6.745 -1.3016 0.4639 -0.1479 14345TIP3 OH2 4543 10.381 3.145 2.419 0.1702 -0.2532 -0.2869 14345TIP3 H1 4544 10.338 3.109 2.497 -0.4098 -0.6125 -0.7614 14345TIP3 H2 4545 10.474 3.148 2.443 -0.1344 0.8536 0.8768 14346TIP3 OH2 4546 2.508 11.890 1.844 -0.4404 0.2877 -0.0538 14346TIP3 H1 4547 2.539 11.842 1.921 -0.9845 0.3079 0.1784 14346TIP3 H2 4548 2.469 11.969 1.878 -0.2120 0.5522 -0.3919 14347TIP3 OH2 4549 6.189 4.073 7.987 -0.0467 0.0798 0.1434 14347TIP3 H1 4550 6.184 3.987 7.945 0.1194 0.9848 -1.8929 14347TIP3 H2 4551 6.207 4.055 8.079 0.3921 -2.0370 -0.3093 14348TIP3 OH2 4552 4.598 1.139 1.218 0.7491 -0.0591 0.3509 14348TIP3 H1 4553 4.632 1.192 1.290 0.0326 -0.3536 0.9110 14348TIP3 H2 4554 4.655 1.062 1.216 1.6236 0.5813 -0.2907 14349TIP3 OH2 4555 9.548 9.170 10.486 0.1910 -0.3870 -0.3768 14349TIP3 H1 4556 9.456 9.145 10.484 -0.2451 1.1176 -1.3541 14349TIP3 H2 4557 9.567 9.200 10.397 1.8254 -1.2841 -0.3694 14350TIP3 OH2 4558 9.238 6.281 9.888 0.2454 0.0894 0.5458 14350TIP3 H1 4559 9.263 6.287 9.796 2.3403 -0.2720 1.0359 14350TIP3 H2 4560 9.263 6.192 9.914 0.2049 0.3748 1.6141 14351TIP3 OH2 4561 4.698 7.088 0.865 0.0315 0.0432 -0.1425 14351TIP3 H1 4562 4.726 7.014 0.810 0.8850 -0.1168 0.4907 14351TIP3 H2 4563 4.775 7.111 0.916 -0.5288 0.6947 0.4375 14352TIP3 OH2 4564 6.759 5.519 0.713 -0.4563 -0.6507 -0.1978 14352TIP3 H1 4565 6.779 5.552 0.625 -1.9793 1.3532 0.1264 14352TIP3 H2 4566 6.686 5.459 0.700 -2.0016 1.1191 -0.1873 14353TIP3 OH2 4567 3.449 7.893 11.048 -0.3356 -0.3437 -0.2752 14353TIP3 H1 4568 3.423 7.919 10.960 1.2464 -0.9512 -0.9604 14353TIP3 H2 4569 3.367 7.887 0.029 -1.3288 -0.9070 -1.9443 14354TIP3 OH2 4570 1.727 10.059 10.869 0.6921 1.3563 -0.0503 14354TIP3 H1 4571 1.753 10.077 10.959 -1.7013 -1.5147 1.3735 14354TIP3 H2 4572 1.771 9.977 10.847 -1.9822 -0.2697 0.1887 14355TIP3 OH2 4573 4.019 0.236 6.994 -0.4062 0.6905 0.4753 14355TIP3 H1 4574 4.095 0.276 7.036 -0.3397 0.1064 0.9181 14355TIP3 H2 4575 4.055 0.186 6.921 -0.3862 0.5843 0.5578 14356TIP3 OH2 4576 1.201 0.397 8.875 -0.1365 0.4536 -0.0115 14356TIP3 H1 4577 1.283 0.364 8.837 -0.9443 -2.0330 0.2085 14356TIP3 H2 4578 1.193 0.351 8.959 -1.0006 1.8513 0.7008 14357TIP3 OH2 4579 7.042 6.074 0.037 1.0779 -0.1496 -0.8484 14357TIP3 H1 4580 7.030 6.046 0.128 -0.6343 -2.1256 -1.5872 14357TIP3 H2 4581 7.029 6.168 0.038 0.3914 -0.2332 0.8570 14358TIP3 OH2 4582 1.220 6.231 3.731 -0.1099 0.4545 0.3026 14358TIP3 H1 4583 1.167 6.304 3.763 1.2134 2.4308 -1.6784 14358TIP3 H2 4584 1.310 6.257 3.750 0.3665 -1.3220 0.7041 14359TIP3 OH2 4585 2.066 11.253 3.001 -0.0809 0.2125 0.0182 14359TIP3 H1 4586 2.138 11.316 2.996 -0.0652 0.2632 0.7982 14359TIP3 H2 4587 2.098 11.184 3.058 -1.4286 1.3069 2.2428 14360TIP3 OH2 4588 1.731 3.449 1.983 0.2807 0.4663 -0.2483 14360TIP3 H1 4589 1.759 3.516 1.920 -1.1166 2.8155 1.4811 14360TIP3 H2 4590 1.741 3.491 2.068 -1.6519 -1.1497 0.8541 14361TIP3 OH2 4591 2.153 12.119 2.813 -0.0453 0.4489 0.5892 14361TIP3 H1 4592 2.208 0.021 2.779 -0.0169 0.7486 1.2467 14361TIP3 H2 4593 2.111 12.082 2.735 0.8592 0.3988 0.1172 14362TIP3 OH2 4594 7.141 6.652 10.810 0.1743 -0.9280 0.7073 14362TIP3 H1 4595 7.164 6.652 10.903 -0.1275 -0.9648 0.7818 14362TIP3 H2 4596 7.094 6.569 10.796 0.8334 -1.2581 0.3681 14363TIP3 OH2 4597 11.467 3.564 1.483 0.2790 -0.0619 0.1609 14363TIP3 H1 4598 11.507 3.506 1.548 3.0099 0.1192 -1.2200 14363TIP3 H2 4599 11.398 3.511 1.444 0.6821 -1.2906 1.0387 14364TIP3 OH2 4600 3.596 1.521 7.906 0.5034 -0.4416 0.1268 14364TIP3 H1 4601 3.573 1.445 7.958 -0.4629 0.7539 1.5261 14364TIP3 H2 4602 3.514 1.545 7.862 0.6294 0.1646 0.2159 14365TIP3 OH2 4603 11.135 9.569 8.838 0.4940 -0.2602 -0.3614 14365TIP3 H1 4604 11.180 9.516 8.904 -0.5022 -3.1681 -1.8605 14365TIP3 H2 4605 11.049 9.587 8.876 0.4848 -0.5583 -0.2419 14366TIP3 OH2 4606 11.907 2.429 2.108 -0.7114 -0.3035 0.4964 14366TIP3 H1 4607 11.954 2.512 2.104 -0.7987 -0.2966 -1.0695 14366TIP3 H2 4608 11.945 2.383 2.182 1.1764 0.0439 -0.2149 14367TIP3 OH2 4609 6.118 4.625 8.397 -0.6420 -0.0326 -0.0137 14367TIP3 H1 4610 6.209 4.602 8.416 -1.2036 -1.1236 1.5845 14367TIP3 H2 4611 6.099 4.586 8.312 -0.4726 -2.4314 0.9910 14368TIP3 OH2 4612 7.257 11.078 2.495 0.0612 0.3080 0.2892 14368TIP3 H1 4613 7.302 11.021 2.557 -0.3107 -0.6816 -0.3395 14368TIP3 H2 4614 7.323 11.095 2.427 -0.4143 -0.9684 -0.5215 14369TIP3 OH2 4615 2.867 2.350 2.923 -0.0703 -0.4527 0.3109 14369TIP3 H1 4616 2.927 2.419 2.896 -0.0506 -0.1588 1.0622 14369TIP3 H2 4617 2.811 2.335 2.847 -0.4968 0.8687 0.3279 14370TIP3 OH2 4618 9.191 1.150 8.806 0.1026 0.2967 0.5320 14370TIP3 H1 4619 9.169 1.099 8.884 0.5552 -0.2148 0.3342 14370TIP3 H2 4620 9.185 1.087 8.734 -1.9428 1.1547 -0.0869 14371TIP3 OH2 4621 3.097 8.038 7.891 0.7351 -0.4724 -0.5355 14371TIP3 H1 4622 3.060 7.980 7.825 0.9197 0.3073 -1.3421 14371TIP3 H2 4623 3.045 8.118 7.884 0.4888 -0.5233 0.5557 14372TIP3 OH2 4624 9.896 3.415 8.800 -0.0462 0.3539 0.0811 14372TIP3 H1 4625 9.849 3.495 8.776 -0.1831 1.1331 2.6928 14372TIP3 H2 4626 9.834 3.344 8.782 -0.9365 1.0656 0.2949 14373TIP3 OH2 4627 0.330 3.332 0.216 0.0107 -0.2649 -0.2876 14373TIP3 H1 4628 0.269 3.404 0.199 0.0549 -0.6605 -2.3592 14373TIP3 H2 4629 0.276 3.253 0.212 0.4041 -0.5196 -0.6967 14374TIP3 OH2 4630 4.773 2.724 8.836 -0.3748 0.8454 -0.1710 14374TIP3 H1 4631 4.835 2.658 8.806 -0.8828 -1.1123 2.6825 14374TIP3 H2 4632 4.825 2.783 8.890 -0.6322 0.2601 0.7378 14375TIP3 OH2 4633 5.665 8.411 9.120 0.2170 0.4053 -0.3403 14375TIP3 H1 4634 5.589 8.411 9.177 0.3729 0.1413 -0.1334 14375TIP3 H2 4635 5.704 8.498 9.131 1.1423 -0.1657 1.1505 14376TIP3 OH2 4636 0.691 8.400 1.822 -0.4726 -0.6577 -0.9140 14376TIP3 H1 4637 0.777 8.382 1.861 -0.8133 -0.8352 -0.2389 14376TIP3 H2 4638 0.709 8.409 1.729 0.3540 -0.2233 -0.7227 14377TIP3 OH2 4639 10.533 8.755 8.555 0.2150 -0.1597 0.5531 14377TIP3 H1 4640 10.613 8.804 8.538 0.5188 -0.7992 0.1050 14377TIP3 H2 4641 10.534 8.684 8.491 -0.1371 -0.8508 1.2893 14378TIP3 OH2 4642 2.960 11.129 8.165 0.0675 0.0681 0.6545 14378TIP3 H1 4643 2.902 11.149 8.092 0.0676 -2.6262 -0.2164 14378TIP3 H2 4644 2.907 11.143 8.243 -0.6195 0.9509 0.0376 14379TIP3 OH2 4645 1.327 0.261 9.796 -0.0451 0.0630 0.4813 14379TIP3 H1 4646 1.237 0.236 9.780 0.4666 -0.6304 -1.5241 14379TIP3 H2 4647 1.341 0.338 9.742 0.7660 -0.2600 0.2181 14380TIP3 OH2 4648 9.432 10.933 9.827 -0.2146 1.2271 -0.9550 14380TIP3 H1 4649 9.361 10.962 9.885 -0.7248 -0.3868 -0.6999 14380TIP3 H2 4650 9.410 10.969 9.741 0.0605 2.8818 -0.3709 14381TIP3 OH2 4651 10.876 2.405 1.023 0.2028 -0.4002 1.2315 14381TIP3 H1 4652 10.852 2.491 1.059 -0.4011 -0.9396 2.1782 14381TIP3 H2 4653 10.825 2.343 1.076 1.8571 -1.4399 1.6503 14382TIP3 OH2 4654 4.441 4.255 1.483 -0.5276 -0.1321 0.1803 14382TIP3 H1 4655 4.505 4.205 1.432 1.0960 0.0275 1.9523 14382TIP3 H2 4656 4.375 4.281 1.419 -0.6590 -3.2026 -1.1242 14383TIP3 OH2 4657 10.458 1.424 3.584 -0.6607 -0.1604 0.1101 14383TIP3 H1 4658 10.411 1.490 3.533 0.1587 0.7182 0.4506 14383TIP3 H2 4659 10.414 1.423 3.669 -0.3776 0.3136 0.2679 14384TIP3 OH2 4660 3.233 0.205 8.761 -0.4793 0.0257 -0.6723 14384TIP3 H1 4661 3.285 0.168 8.690 -1.1945 -0.1026 -1.1445 14384TIP3 H2 4662 3.292 0.207 8.836 0.7439 1.5459 -1.6355 14385TIP3 OH2 4663 11.243 8.918 9.804 -0.4511 0.2433 0.3626 14385TIP3 H1 4664 11.216 8.927 9.896 -0.5190 -0.3521 0.4052 14385TIP3 H2 4665 11.219 9.001 9.764 0.6969 1.0090 1.1644 14386TIP3 OH2 4666 6.324 11.079 0.261 -0.7602 -0.2528 -0.1700 14386TIP3 H1 4667 6.365 11.117 0.339 -1.3286 -0.1750 0.0918 14386TIP3 H2 4668 6.243 11.039 0.293 -1.6101 0.8277 -0.9008 14387TIP3 OH2 4669 9.335 6.919 2.281 0.0181 0.4061 0.0674 14387TIP3 H1 4670 9.359 6.918 2.188 1.2351 1.7176 0.3429 14387TIP3 H2 4671 9.308 6.829 2.299 1.6803 -0.3774 -1.0905 14388TIP3 OH2 4672 11.164 10.086 0.030 -0.0631 -0.5311 -0.0735 14388TIP3 H1 4673 11.152 10.132 0.113 0.8360 -1.2148 0.4505 14388TIP3 H2 4674 11.219 10.144 11.046 -1.4977 0.3937 -0.6353 14389TIP3 OH2 4675 6.275 11.042 1.494 -0.1247 -0.0028 -0.1735 14389TIP3 H1 4676 6.303 11.107 1.430 -1.1825 0.9554 0.2965 14389TIP3 H2 4677 6.337 10.970 1.484 1.8981 1.6067 0.2128 14390TIP3 OH2 4678 2.686 0.792 11.040 0.0075 -0.1851 0.4106 14390TIP3 H1 4679 2.628 0.859 11.002 -0.8364 -2.1100 -1.9467 14390TIP3 H2 4680 2.774 0.823 11.022 -0.2615 1.5111 1.7204 14391TIP3 OH2 4681 8.538 6.312 9.644 -0.0640 0.1924 0.2462 14391TIP3 H1 4682 8.514 6.386 9.699 -1.5525 -0.3568 0.3670 14391TIP3 H2 4683 8.620 6.280 9.682 1.2118 2.3803 -0.4466 14392TIP3 OH2 4684 3.877 2.614 3.626 0.2910 0.4171 0.0973 14392TIP3 H1 4685 3.856 2.596 3.535 -0.7454 -0.1053 0.4204 14392TIP3 H2 4686 3.958 2.664 3.623 0.5617 -0.0645 -1.0847 14393TIP3 OH2 4687 11.930 2.712 0.071 -0.3220 0.6279 0.2112 14393TIP3 H1 4688 12.022 2.687 0.064 -0.7480 -0.6411 -1.4469 14393TIP3 H2 4689 11.882 2.640 0.030 -2.1913 0.5020 2.3796 14394TIP3 OH2 4690 11.771 4.393 0.497 -0.5163 0.0139 -0.0590 14394TIP3 H1 4691 11.783 4.300 0.481 0.6054 0.0138 0.6878 14394TIP3 H2 4692 11.692 4.398 0.550 -0.7456 -0.4763 -0.3456 14395TIP3 OH2 4693 8.391 11.144 0.808 0.2948 -0.1570 -0.7422 14395TIP3 H1 4694 8.374 11.063 0.759 1.0879 -1.3208 0.7929 14395TIP3 H2 4695 8.309 11.163 0.853 -0.5976 1.1971 -2.7892 14396TIP3 OH2 4696 11.105 11.517 1.856 -0.0959 -0.4832 0.0539 14396TIP3 H1 4697 11.061 11.578 1.797 1.3090 1.5543 0.9917 14396TIP3 H2 4698 11.034 11.470 1.901 -1.3462 1.9931 0.8200 14397TIP3 OH2 4699 10.354 1.016 1.514 -0.0566 -0.0545 -0.1146 14397TIP3 H1 4700 10.282 1.045 1.569 0.0461 1.0490 -0.5337 14397TIP3 H2 4701 10.432 1.056 1.553 0.5438 -2.1158 0.9971 14398TIP3 OH2 4702 9.941 10.729 2.525 0.9803 0.0974 0.0005 14398TIP3 H1 4703 9.961 10.814 2.565 2.9394 -0.5062 0.4134 14398TIP3 H2 4704 9.918 10.750 2.435 0.7181 1.1212 0.2905 14399TIP3 OH2 4705 9.405 10.109 9.652 0.1573 -0.4731 0.2560 14399TIP3 H1 4706 9.373 10.192 9.687 0.1318 -0.8713 1.2066 14399TIP3 H2 4707 9.353 10.043 9.697 0.5824 -1.0261 -0.0632 14400TIP3 OH2 4708 11.975 6.298 7.211 0.4066 0.1868 -0.1285 14400TIP3 H1 4709 12.059 6.318 7.169 0.2539 1.9840 0.3208 14400TIP3 H2 4710 11.918 6.370 7.185 -1.1562 -1.2195 -0.7722 14401TIP3 OH2 4711 1.598 2.185 2.273 -0.4931 0.1919 0.1958 14401TIP3 H1 4712 1.514 2.230 2.271 -0.5697 0.1003 0.9709 14401TIP3 H2 4713 1.615 2.162 2.181 -0.3633 1.9137 -0.2388 14402TIP3 OH2 4714 5.754 7.007 11.050 0.1416 -0.5847 -0.1173 14402TIP3 H1 4715 5.720 6.970 0.064 1.5151 -0.2743 0.6152 14402TIP3 H2 4716 5.717 6.951 10.982 0.1581 -1.7624 0.8087 14403TIP3 OH2 4717 5.890 8.142 1.890 -0.6561 0.2932 0.1742 14403TIP3 H1 4718 5.840 8.214 1.928 1.1455 0.3822 2.6111 14403TIP3 H2 4719 5.870 8.067 1.947 -0.2200 -0.3732 -0.5353 14404TIP3 OH2 4720 5.742 1.058 0.562 -0.2015 -0.1483 0.1055 14404TIP3 H1 4721 5.835 1.042 0.578 -0.2219 0.0011 0.3791 14404TIP3 H2 4722 5.710 1.097 0.644 -0.7677 -1.3054 0.4486 14405TIP3 OH2 4723 9.639 6.354 0.158 0.0094 0.3845 -0.8849 14405TIP3 H1 4724 9.577 6.317 0.220 -1.0565 2.3043 -0.7167 14405TIP3 H2 4725 9.724 6.348 0.201 -0.0513 -2.0055 -0.9837 14406TIP3 OH2 4726 9.392 8.216 10.096 -0.1269 0.5919 0.0692 14406TIP3 H1 4727 9.468 8.270 10.074 0.1992 0.7331 1.4626 14406TIP3 H2 4728 9.408 8.133 10.050 1.2413 0.3593 0.8952 14407TIP3 OH2 4729 2.389 9.619 1.374 0.0252 -0.0371 0.4581 14407TIP3 H1 4730 2.308 9.584 1.337 0.0960 -1.1270 1.2749 14407TIP3 H2 4731 2.374 9.713 1.381 -1.0881 -0.2001 0.3810 14408TIP3 OH2 4732 11.096 1.118 7.923 -0.0218 -0.5324 0.5559 14408TIP3 H1 4733 11.189 1.116 7.900 -0.2346 -1.3306 -0.3006 14408TIP3 H2 4734 11.052 1.154 7.846 -0.5365 -1.3040 0.4676 14409TIP3 OH2 4735 9.931 8.276 1.974 -0.5311 0.6218 0.0641 14409TIP3 H1 4736 9.877 8.264 1.895 0.3266 -0.2563 -0.4137 14409TIP3 H2 4737 10.013 8.313 1.942 0.5667 -1.5229 0.2383 14410TIP3 OH2 4738 3.120 8.774 8.107 -0.7450 0.0980 0.4335 14410TIP3 H1 4739 3.085 8.832 8.039 -0.9544 0.4850 0.8680 14410TIP3 H2 4740 3.214 8.790 8.107 -0.2371 -2.1176 -1.8711 14411TIP3 OH2 4741 8.939 10.457 8.242 0.3678 0.7262 -0.0413 14411TIP3 H1 4742 9.026 10.472 8.278 0.7894 0.8577 -1.0860 14411TIP3 H2 4743 8.887 10.426 8.316 0.8554 2.2800 1.0020 14412TIP3 OH2 4744 6.802 5.254 8.407 0.2504 0.5595 -0.2257 14412TIP3 H1 4745 6.878 5.202 8.435 1.1112 0.8368 -1.8948 14412TIP3 H2 4746 6.727 5.207 8.443 0.8878 -2.6208 -2.5853 14413TIP3 OH2 4747 2.848 0.767 1.949 0.2983 -0.0746 -0.7033 14413TIP3 H1 4748 2.852 0.757 1.854 -1.6527 -0.4611 -0.7764 14413TIP3 H2 4749 2.758 0.746 1.972 0.7959 -0.2636 1.2806 14414TIP3 OH2 4750 2.519 4.441 9.160 -0.1677 0.7361 -0.9928 14414TIP3 H1 4751 2.542 4.348 9.158 -0.8830 0.4959 0.2229 14414TIP3 H2 4752 2.579 4.479 9.224 -0.3739 0.9415 -0.9172 14415TIP3 OH2 4753 5.764 4.041 3.701 -0.4609 -0.7513 -0.0413 14415TIP3 H1 4754 5.852 4.068 3.676 -0.8639 -0.5048 -1.2473 14415TIP3 H2 4755 5.708 4.115 3.677 -1.0139 -0.9352 0.6429 14416TIP3 OH2 4756 7.997 11.525 1.478 0.1367 -0.2837 0.5365 14416TIP3 H1 4757 8.067 11.583 1.507 1.5713 -1.6935 0.0510 14416TIP3 H2 4758 7.991 11.459 1.547 -0.0750 -0.6999 0.1245 14417TIP3 OH2 4759 0.681 12.053 10.406 -0.4777 -0.4680 0.1850 14417TIP3 H1 4760 0.629 12.088 10.478 -0.5713 0.3478 -0.2692 14417TIP3 H2 4761 0.729 12.129 10.372 1.7416 -1.3390 1.1811 14418TIP3 OH2 4762 4.476 6.629 2.075 -0.9223 -0.0301 0.5061 14418TIP3 H1 4763 4.494 6.578 2.154 0.8556 -1.1692 -0.5572 14418TIP3 H2 4764 4.468 6.719 2.107 -0.6531 -0.5066 2.0352 14419TIP3 OH2 4765 3.536 10.765 10.230 -0.1424 -0.3401 -0.0425 14419TIP3 H1 4766 3.459 10.732 10.275 0.2126 -3.2827 -1.3935 14419TIP3 H2 4767 3.610 10.735 10.283 0.1645 -0.4601 -0.5364 14420TIP3 OH2 4768 6.360 0.651 8.250 -0.3076 -0.8388 -0.0701 14420TIP3 H1 4769 6.424 0.722 8.243 -0.0530 -0.8080 2.0451 14420TIP3 H2 4770 6.365 0.622 8.341 -2.0753 -2.0156 -0.2863 14421TIP3 OH2 4771 2.018 10.747 3.193 -0.5512 0.6626 -0.1958 14421TIP3 H1 4772 1.940 10.801 3.192 -0.3246 0.9925 -0.9557 14421TIP3 H2 4773 2.081 10.794 3.138 -0.9546 -1.2053 -2.4099 14422TIP3 OH2 4774 10.899 6.644 8.383 -0.0113 0.0841 0.0613 14422TIP3 H1 4775 10.960 6.710 8.415 -0.4233 0.6776 -0.3562 14422TIP3 H2 4776 10.954 6.570 8.356 0.6087 0.9553 -1.1331 14423TIP3 OH2 4777 1.498 12.070 3.365 -0.4045 -0.1263 0.7064 14423TIP3 H1 4778 1.462 12.158 3.354 0.2085 -0.0242 -0.8690 14423TIP3 H2 4779 1.560 12.078 3.438 1.3803 1.3864 -0.8541 14424TIP3 OH2 4780 1.338 10.181 10.151 -0.3669 0.3661 0.4320 14424TIP3 H1 4781 1.334 10.271 10.183 0.9689 0.1228 1.3333 14424TIP3 H2 4782 1.308 10.128 10.225 -1.1193 0.0416 -0.0852 14425TIP3 OH2 4783 0.287 7.308 10.238 -0.3785 -0.2063 0.5160 14425TIP3 H1 4784 0.325 7.272 10.157 -0.1244 0.7771 0.1892 14425TIP3 H2 4785 0.312 7.245 10.306 1.3300 0.0828 0.1975 14426TIP3 OH2 4786 8.632 4.841 9.901 -0.3173 -0.1496 0.2934 14426TIP3 H1 4787 8.649 4.927 9.940 -0.2373 -0.3217 0.6429 14426TIP3 H2 4788 8.690 4.836 9.825 1.0495 -0.6398 1.3416 14427TIP3 OH2 4789 9.821 0.441 0.688 -0.1149 -0.3375 0.0072 14427TIP3 H1 4790 9.773 0.523 0.679 0.8488 0.3013 0.4394 14427TIP3 H2 4791 9.777 0.394 0.759 -0.1661 0.2016 0.3381 14428TIP3 OH2 4792 6.071 10.858 0.574 0.4101 0.1598 -0.2558 14428TIP3 H1 4793 6.161 10.860 0.542 0.5403 0.0628 0.0972 14428TIP3 H2 4794 6.078 10.886 0.666 -0.0873 1.5730 -0.6139 14429TIP3 OH2 4795 4.661 0.175 10.617 -0.5989 -0.3541 -0.5276 14429TIP3 H1 4796 4.634 0.110 10.682 -1.1264 0.1599 -0.2295 14429TIP3 H2 4797 4.623 0.144 10.535 -0.9515 -0.3629 -0.3632 14430TIP3 OH2 4798 3.737 8.167 10.366 0.1967 0.1695 -0.2704 14430TIP3 H1 4799 3.775 8.200 10.447 -1.2076 -0.1232 0.5235 14430TIP3 H2 4800 3.649 8.202 10.364 -0.3772 -1.2301 -0.7994 14431TIP3 OH2 4801 1.511 9.158 8.035 -0.0772 -0.0614 -0.2043 14431TIP3 H1 4802 1.601 9.128 8.042 -0.7379 -2.0692 0.4259 14431TIP3 H2 4803 1.489 9.191 8.123 -0.5277 -1.4293 0.2249 14432TIP3 OH2 4804 9.321 12.142 3.341 0.6106 0.0660 0.2189 14432TIP3 H1 4805 9.320 12.167 3.434 -0.9089 2.1922 -0.3194 14432TIP3 H2 4806 9.408 0.000 3.311 0.7353 0.3313 0.7858 14433TIP3 OH2 4807 9.807 10.906 1.431 -0.5079 0.0042 -0.1123 14433TIP3 H1 4808 9.741 10.837 1.425 -1.6127 1.0650 -0.6809 14433TIP3 H2 4809 9.876 10.879 1.372 -0.6869 -0.8634 0.0660 14434TIP3 OH2 4810 3.071 9.953 9.181 0.4059 -0.4209 -0.1953 14434TIP3 H1 4811 3.108 10.034 9.218 -0.8106 0.4213 -0.7294 14434TIP3 H2 4812 3.024 9.913 9.255 0.2018 -0.1222 -0.1581 14435TIP3 OH2 4813 6.717 2.385 4.460 0.4918 -0.0332 -0.2556 14435TIP3 H1 4814 6.747 2.312 4.406 -1.6836 -0.1396 -1.4380 14435TIP3 H2 4815 6.622 2.387 4.448 0.1461 1.2100 2.0450 14436TIP3 OH2 4816 4.055 3.727 0.474 -0.7189 -0.4094 -0.1218 14436TIP3 H1 4817 4.127 3.665 0.487 -1.1530 -0.7049 0.9577 14436TIP3 H2 4818 4.084 3.806 0.519 -0.3206 0.0820 -1.1949 14437TIP3 OH2 4819 0.921 5.687 7.175 0.3639 -0.1995 0.3081 14437TIP3 H1 4820 0.961 5.713 7.091 -0.2519 0.2876 0.1595 14437TIP3 H2 4821 0.856 5.755 7.192 -0.5331 -1.0778 0.4600 14438TIP3 OH2 4822 10.361 8.337 9.785 -0.2343 -0.4566 -0.4482 14438TIP3 H1 4823 10.406 8.390 9.719 0.1161 1.6971 1.3938 14438TIP3 H2 4824 10.395 8.249 9.772 1.0060 0.2012 -2.0976 14439TIP3 OH2 4825 0.166 6.024 3.632 -0.3783 0.5555 -0.2900 14439TIP3 H1 4826 0.253 6.062 3.621 -0.8962 1.6534 -0.6981 14439TIP3 H2 4827 0.178 5.957 3.700 1.3415 -1.2254 -2.2099 14440TIP3 OH2 4828 3.433 3.284 10.366 -0.2129 -0.4088 0.0250 14440TIP3 H1 4829 3.482 3.209 10.332 -0.4792 0.5371 -2.6402 14440TIP3 H2 4830 3.354 3.288 10.312 -0.3824 1.5414 0.3650 14441TIP3 OH2 4831 4.161 7.468 10.646 0.3177 0.6687 0.3469 14441TIP3 H1 4832 4.087 7.522 10.671 1.0349 1.1949 1.4006 14441TIP3 H2 4833 4.202 7.443 10.728 0.4572 -0.8636 -0.1419 14442TIP3 OH2 4834 11.604 2.910 2.311 0.7043 -0.0004 0.7178 14442TIP3 H1 4835 11.638 2.824 2.284 1.2487 0.8249 -1.4536 14442TIP3 H2 4836 11.602 2.906 2.406 -1.2474 -3.1670 0.7095 14443TIP3 OH2 4837 3.366 7.686 8.113 -0.0765 0.3618 0.0369 14443TIP3 H1 4838 3.425 7.748 8.071 0.2700 0.3604 0.5192 14443TIP3 H2 4839 3.372 7.607 8.060 -0.9292 0.9005 -0.9040 14444TIP3 OH2 4840 9.433 11.793 10.622 -0.0134 -0.1617 -0.4945 14444TIP3 H1 4841 9.377 11.757 10.690 0.5476 0.3126 0.2338 14444TIP3 H2 4842 9.407 11.885 10.615 0.8809 0.1514 0.0913 14445TIP3 OH2 4843 9.748 4.613 9.643 0.0773 0.4277 -0.1380 14445TIP3 H1 4844 9.811 4.684 9.636 -0.4494 0.9175 0.0418 14445TIP3 H2 4845 9.783 4.557 9.713 0.9963 -0.0249 -0.9273 14446TIP3 OH2 4846 9.752 7.179 10.522 0.2532 -0.1385 -0.3291 14446TIP3 H1 4847 9.839 7.146 10.547 0.2970 -0.4703 -0.8813 14446TIP3 H2 4848 9.691 7.117 10.562 0.2264 0.5347 0.7158 14447TIP3 OH2 4849 10.804 1.201 10.826 0.0441 0.5949 -0.1785 14447TIP3 H1 4850 10.716 1.210 10.789 0.0505 -0.1539 -0.3687 14447TIP3 H2 4851 10.863 1.208 10.751 0.1285 0.5929 -0.1122 14448TIP3 OH2 4852 1.867 8.135 1.017 0.3396 0.0614 0.8900 14448TIP3 H1 4853 1.787 8.165 0.974 0.6056 0.2994 0.5557 14448TIP3 H2 4854 1.936 8.154 0.954 0.5568 -0.9407 0.8164 14449TIP3 OH2 4855 4.018 8.543 9.061 -0.3869 0.2223 -0.5883 14449TIP3 H1 4856 4.067 8.561 9.141 2.2779 0.2031 -2.1317 14449TIP3 H2 4857 3.972 8.461 9.080 -0.5603 0.6829 1.1993 14450TIP3 OH2 4858 3.980 7.459 8.462 0.2929 0.1393 -0.3154 14450TIP3 H1 4859 3.967 7.470 8.556 -1.0626 0.7002 -0.5529 14450TIP3 H2 4860 4.010 7.369 8.452 0.3359 0.0376 0.6402 14451TIP3 OH2 4861 11.379 7.932 8.638 0.3439 0.4316 -0.1767 14451TIP3 H1 4862 11.418 7.882 8.711 1.0356 -1.1979 -1.5824 14451TIP3 H2 4863 11.454 7.965 8.590 -0.0228 -0.4460 -1.3987 14452TIP3 OH2 4864 9.555 5.119 2.527 -0.2759 -0.2323 0.4212 14452TIP3 H1 4865 9.634 5.079 2.490 0.3230 -0.4559 1.8785 14452TIP3 H2 4866 9.487 5.054 2.512 -0.1349 -0.1747 -0.5709 14453TIP3 OH2 4867 10.503 6.119 1.992 0.1330 -0.0080 0.9575 14453TIP3 H1 4868 10.509 6.024 2.003 -3.6727 -0.3273 1.6651 14453TIP3 H2 4869 10.591 6.146 1.967 0.9615 -3.9476 -1.1813 14454TIP3 OH2 4870 8.340 2.508 8.581 -0.5334 -0.2431 -0.1359 14454TIP3 H1 4871 8.379 2.540 8.662 1.1714 0.4890 -1.1961 14454TIP3 H2 4872 8.377 2.421 8.569 0.3242 0.2087 -0.8321 14455TIP3 OH2 4873 6.504 7.502 10.768 0.2856 -0.2346 0.2226 14455TIP3 H1 4874 6.470 7.574 10.715 -1.0792 -1.4483 -0.6421 14455TIP3 H2 4875 6.439 7.432 10.757 1.7411 -1.7235 0.7474 14456TIP3 OH2 4876 3.424 2.584 8.114 0.0572 0.3983 -0.3199 14456TIP3 H1 4877 3.457 2.527 8.184 0.4400 0.1146 -0.7269 14456TIP3 H2 4878 3.384 2.525 8.051 1.8007 0.4007 -1.4990 14457TIP3 OH2 4879 2.066 0.346 9.487 -0.6263 0.0522 -0.1664 14457TIP3 H1 4880 2.033 0.435 9.477 0.1733 0.3546 -0.2334 14457TIP3 H2 4881 2.135 0.354 9.553 -0.8888 -0.6119 0.1996 14458TIP3 OH2 4882 0.898 11.727 9.388 0.0788 0.7572 0.2141 14458TIP3 H1 4883 0.841 11.785 9.338 0.0774 -0.4656 -1.2799 14458TIP3 H2 4884 0.975 11.715 9.332 0.7810 0.5734 1.1915 14459TIP3 OH2 4885 3.080 7.810 11.061 -0.4962 0.3386 0.1114 14459TIP3 H1 4886 3.132 7.735 0.021 -0.3789 0.6022 0.6217 14459TIP3 H2 4887 3.015 7.821 0.062 -0.3534 0.8590 0.1673 14460TIP3 OH2 4888 5.603 9.004 8.793 -0.2712 -0.3560 -0.2856 14460TIP3 H1 4889 5.519 9.038 8.821 0.9600 0.6751 2.5051 14460TIP3 H2 4890 5.612 8.921 8.839 2.1546 1.7576 3.5624 14461TIP3 OH2 4891 7.247 7.420 8.984 0.2350 0.7714 -0.4300 14461TIP3 H1 4892 7.235 7.468 8.902 -0.1115 1.2260 -0.1187 14461TIP3 H2 4893 7.264 7.488 9.049 0.2317 0.4334 -0.0747 14462TIP3 OH2 4894 9.625 10.769 8.171 -0.2385 0.8320 0.3316 14462TIP3 H1 4895 9.653 10.840 8.113 -0.2909 0.2386 -0.4450 14462TIP3 H2 4896 9.540 10.798 8.205 -0.3922 1.0228 -0.1987 14463TIP3 OH2 4897 6.270 4.311 3.312 0.0465 0.4884 -0.0787 14463TIP3 H1 4898 6.306 4.359 3.238 0.2214 -0.7261 -0.7981 14463TIP3 H2 4899 6.343 4.257 3.344 -0.7754 -1.1017 -0.8087 14464TIP3 OH2 4900 11.892 9.515 9.927 -0.0661 -0.4314 0.1880 14464TIP3 H1 4901 11.944 9.436 9.917 -0.9856 -1.3027 1.7508 14464TIP3 H2 4902 11.804 9.483 9.949 -0.8177 1.0089 -0.6029 14465TIP3 OH2 4903 4.840 10.661 9.167 0.8249 0.1684 0.0995 14465TIP3 H1 4904 4.928 10.622 9.168 0.1780 -1.5003 -2.1499 14465TIP3 H2 4905 4.800 10.630 9.249 1.1386 -2.0893 -0.5232 14466TIP3 OH2 4906 11.351 3.237 7.511 0.0976 0.6219 0.3537 14466TIP3 H1 4907 11.379 3.306 7.450 -1.5832 -0.2220 -1.5013 14466TIP3 H2 4908 11.431 3.186 7.528 0.6500 0.9724 -1.0581 14467TIP3 OH2 4909 0.085 4.357 1.177 -0.4660 -0.0231 -0.2826 14467TIP3 H1 4910 0.180 4.350 1.174 -0.4488 0.1027 -3.5078 14467TIP3 H2 4911 0.055 4.266 1.180 -0.1947 -0.2054 -2.0670 14468TIP3 OH2 4912 8.026 8.095 2.352 -0.3970 0.5537 0.3513 14468TIP3 H1 4913 7.968 8.162 2.313 0.2672 0.0747 -1.5660 14468TIP3 H2 4914 8.020 8.021 2.292 -0.6755 -0.9327 2.1451 14469TIP3 OH2 4915 6.150 3.656 0.982 -0.2024 -0.2605 -0.1522 14469TIP3 H1 4916 6.130 3.569 0.947 0.9980 -0.3948 -0.5475 14469TIP3 H2 4917 6.173 3.708 0.906 -1.4802 0.5898 0.0204 14470TIP3 OH2 4918 1.405 7.497 6.852 -0.0715 -0.2674 -0.7929 14470TIP3 H1 4919 1.460 7.550 6.910 -1.3947 -0.3858 0.6248 14470TIP3 H2 4920 1.467 7.448 6.798 1.1841 1.3063 -0.8529 14471TIP3 OH2 4921 2.669 6.739 10.675 0.0186 -0.0046 0.0424 14471TIP3 H1 4922 2.762 6.760 10.666 -0.1697 0.6280 -0.5185 14471TIP3 H2 4923 2.624 6.821 10.656 -0.7349 -0.8055 -1.8797 14472TIP3 OH2 4924 3.332 8.910 2.244 0.2086 0.2614 0.4645 14472TIP3 H1 4925 3.352 8.932 2.335 0.4555 -0.9294 0.7026 14472TIP3 H2 4926 3.282 8.829 2.248 0.2733 0.1619 -0.4641 14473TIP3 OH2 4927 4.557 11.512 3.613 0.1254 -0.5550 -0.6163 14473TIP3 H1 4928 4.581 11.600 3.585 -2.5267 0.0826 -1.1686 14473TIP3 H2 4929 4.632 11.482 3.664 1.4798 1.6461 -1.1594 14474TIP3 OH2 4930 5.408 5.240 2.999 0.0587 -0.8829 0.2792 14474TIP3 H1 4931 5.493 5.196 3.004 1.2858 1.4047 1.3579 14474TIP3 H2 4932 5.366 5.202 2.923 2.5540 -1.2982 -1.0062 14475TIP3 OH2 4933 4.213 0.073 9.363 -0.4917 0.2070 0.0925 14475TIP3 H1 4934 4.155 0.114 9.299 -0.7215 -0.5242 -0.1832 14475TIP3 H2 4935 4.196 0.120 9.445 0.0890 1.4124 -0.4619 14476TIP3 OH2 4936 6.207 6.493 7.687 0.5473 -0.8300 -0.3645 14476TIP3 H1 4937 6.283 6.551 7.689 -0.0704 0.0632 -1.3934 14476TIP3 H2 4938 6.151 6.530 7.618 -2.2201 0.3176 2.2741 14477TIP3 OH2 4939 11.637 8.065 8.621 0.2828 -0.0075 0.0615 14477TIP3 H1 4940 11.666 8.066 8.712 1.9686 0.6807 -0.4603 14477TIP3 H2 4941 11.646 8.155 8.591 1.6749 -0.5589 -1.3541 14478TIP3 OH2 4942 11.447 6.289 0.764 0.1702 0.1154 -0.4837 14478TIP3 H1 4943 11.433 6.323 0.676 1.0745 -0.2450 -0.7878 14478TIP3 H2 4944 11.503 6.212 0.751 0.2542 0.0163 0.3967 14479TIP3 OH2 4945 0.988 11.834 8.551 -0.1693 -0.1457 0.0537 14479TIP3 H1 4946 0.896 11.846 8.525 0.0639 1.0391 -0.2855 14479TIP3 H2 4947 1.018 11.759 8.500 -0.5062 0.4481 -1.0494 14480TIP3 OH2 4948 10.897 9.051 9.544 -0.6996 0.3099 -0.3974 14480TIP3 H1 4949 10.834 9.087 9.605 0.3068 1.2147 0.1433 14480TIP3 H2 4950 10.901 9.114 9.472 -1.4496 -0.4623 -1.1493 14481TIP3 OH2 4951 1.695 9.425 8.654 -0.3137 0.1446 0.3110 14481TIP3 H1 4952 1.611 9.379 8.652 -0.6029 0.5970 1.4066 14481TIP3 H2 4953 1.676 9.508 8.610 -1.0672 1.1890 2.4647 14482TIP3 OH2 4954 6.658 7.968 2.602 -0.1723 0.0963 0.2502 14482TIP3 H1 4955 6.711 8.020 2.662 -0.2907 -1.6433 1.9483 14482TIP3 H2 4956 6.636 7.889 2.651 1.5418 -2.4904 -2.8147 14483TIP3 OH2 4957 0.560 1.391 3.587 -0.4508 0.2955 0.3756 14483TIP3 H1 4958 0.492 1.458 3.586 -0.5261 0.2880 -2.1304 14483TIP3 H2 4959 0.641 1.439 3.570 -0.1062 0.0594 1.3070 14484TIP3 OH2 4960 2.389 2.033 7.557 0.6050 0.0021 0.3755 14484TIP3 H1 4961 2.344 1.956 7.521 0.3886 -0.0597 0.7659 14484TIP3 H2 4962 2.375 2.101 7.492 -0.0544 -0.0201 0.4796 14485TIP3 OH2 4963 8.590 0.495 8.697 0.4228 0.0434 -0.6483 14485TIP3 H1 4964 8.572 0.407 8.730 0.1969 1.0426 2.2419 14485TIP3 H2 4965 8.504 0.533 8.681 0.2159 0.9995 2.1039 14486TIP3 OH2 4966 5.712 6.399 9.215 0.5550 -0.5918 -0.0647 14486TIP3 H1 4967 5.623 6.433 9.228 0.3357 -0.8550 -0.8399 14486TIP3 H2 4968 5.700 6.321 9.161 1.1908 -1.0815 0.4821 14487TIP3 OH2 4969 9.967 10.030 10.505 0.0366 0.3243 -0.3840 14487TIP3 H1 4970 9.944 9.978 10.428 -0.5362 0.3454 -0.2355 14487TIP3 H2 4971 9.895 10.014 10.566 -0.4151 1.6952 -0.5274 14488TIP3 OH2 4972 7.867 5.840 10.397 -0.5489 0.5929 0.0714 14488TIP3 H1 4973 7.773 5.834 10.415 -0.6862 -1.1276 -1.0116 14488TIP3 H2 4974 7.909 5.806 10.475 -0.9302 -0.6760 -0.2428 14489TIP3 OH2 4975 4.320 4.487 2.516 0.1751 0.0486 -0.2552 14489TIP3 H1 4976 4.386 4.485 2.446 -0.0226 0.9093 -0.4864 14489TIP3 H2 4977 4.336 4.571 2.560 0.9782 -0.9328 1.4196 14490TIP3 OH2 4978 7.888 6.666 9.430 -0.6706 -0.2581 -0.3387 14490TIP3 H1 4979 7.952 6.737 9.421 -0.4405 -0.2007 1.3257 14490TIP3 H2 4980 7.939 6.586 9.418 0.0637 -0.2663 2.1148 14491TIP3 OH2 4981 6.953 11.269 3.490 0.1144 -0.1049 -0.9003 14491TIP3 H1 4982 6.959 11.180 3.524 1.7445 -0.2191 -1.3847 14491TIP3 H2 4983 6.979 11.325 3.564 -0.3093 -0.0653 -0.7780 14492TIP3 OH2 4984 4.669 10.284 2.019 0.0566 -0.2801 0.0454 14492TIP3 H1 4985 4.665 10.373 1.984 -2.9351 -0.7312 -1.0860 14492TIP3 H2 4986 4.718 10.234 1.954 2.2398 0.5576 0.9525 14493TIP3 OH2 4987 1.758 0.077 8.878 -0.1477 0.3670 -1.0715 14493TIP3 H1 4988 1.809 0.157 8.866 -0.2874 0.7069 0.3539 14493TIP3 H2 4989 1.727 0.082 8.969 -3.2651 0.5109 -2.0249 14494TIP3 OH2 4990 6.396 4.752 8.709 -0.3661 0.3581 0.4706 14494TIP3 H1 4991 6.402 4.683 8.643 -0.6019 -0.9094 1.7299 14494TIP3 H2 4992 6.303 4.757 8.729 -0.0489 -1.1662 2.5974 14495TIP3 OH2 4993 10.728 7.547 1.049 0.3929 0.1617 0.3516 14495TIP3 H1 4994 10.643 7.592 1.044 1.2941 1.9210 0.2458 14495TIP3 H2 4995 10.716 7.481 1.118 -1.2514 -0.1098 -0.1310 14496TIP3 OH2 4996 4.465 9.057 9.233 0.9845 0.4570 0.5387 14496TIP3 H1 4997 4.461 9.085 9.142 0.3316 -1.3149 -0.0018 14496TIP3 H2 4998 4.445 9.136 9.283 -0.5011 1.0399 -0.9046 14497TIP3 OH2 4999 11.191 2.720 1.896 -0.4747 0.0641 -0.2779 14497TIP3 H1 5000 11.171 2.672 1.816 0.6883 0.4291 -0.8085 14497TIP3 H2 5001 11.108 2.762 1.920 -1.3198 -1.5259 -0.2341 14498TIP3 OH2 5002 9.626 6.814 3.181 0.1587 -0.7328 -0.0389 14498TIP3 H1 5003 9.582 6.731 3.159 0.6128 -0.6307 -1.4474 14498TIP3 H2 5004 9.661 6.801 3.269 -1.1562 -1.4506 0.4047 14499TIP3 OH2 5005 3.848 9.263 1.979 -0.5030 0.6557 0.6745 14499TIP3 H1 5006 3.942 9.246 1.974 -0.5722 0.6896 -2.4719 14499TIP3 H2 5007 3.812 9.185 2.022 0.8541 0.3098 1.2408 14500TIP3 OH2 5008 8.839 8.725 9.514 0.2667 -0.3700 -0.7577 14500TIP3 H1 5009 8.892 8.645 9.512 -0.4331 -0.9250 0.8118 14500TIP3 H2 5010 8.894 8.791 9.472 2.0933 -0.9982 0.4932 14501TIP3 OH2 5011 10.642 1.837 1.960 -0.5400 -0.1426 -0.0104 14501TIP3 H1 5012 10.602 1.910 1.912 -1.3113 0.6533 1.7701 14501TIP3 H2 5013 10.622 1.854 2.052 0.9550 -1.5801 0.6344 14502TIP3 OH2 5014 9.409 4.538 3.081 -0.3927 -0.0971 -0.3401 14502TIP3 H1 5015 9.491 4.508 3.042 0.0694 2.2390 -1.3305 14502TIP3 H2 5016 9.342 4.521 3.015 -0.4644 -0.5591 -0.1574 14503TIP3 OH2 5017 5.231 7.995 8.774 0.0318 -0.3637 0.2862 14503TIP3 H1 5018 5.199 7.918 8.821 0.3146 -1.1064 -0.6999 14503TIP3 H2 5019 5.153 8.029 8.730 0.0894 -0.6679 -0.0575 14504TIP3 OH2 5020 4.532 1.126 9.203 0.1087 0.5227 -0.4273 14504TIP3 H1 5021 4.531 1.165 9.115 -1.7268 -1.6351 -1.4614 14504TIP3 H2 5022 4.612 1.075 9.206 0.2634 0.7387 -0.7749 14505TIP3 OH2 5023 7.087 11.625 3.013 -0.1699 -0.2333 0.3761 14505TIP3 H1 5024 7.029 11.549 3.012 0.0171 -0.3869 1.0437 14505TIP3 H2 5025 7.104 11.642 3.105 0.0437 0.4290 0.2248 14506TIP3 OH2 5026 10.233 4.651 3.404 -0.1815 0.5183 0.3832 14506TIP3 H1 5027 10.140 4.671 3.388 0.7507 3.4778 -2.5952 14506TIP3 H2 5028 10.256 4.589 3.336 0.1181 0.0137 0.9386 14507TIP3 OH2 5029 8.228 11.643 7.670 0.1859 0.6071 0.7064 14507TIP3 H1 5030 8.235 11.673 7.760 -0.1711 1.8138 0.3503 14507TIP3 H2 5031 8.318 11.619 7.645 -0.1242 -3.1038 2.4279 14508TIP3 OH2 5032 0.902 6.605 11.043 0.7245 0.4012 0.0850 14508TIP3 H1 5033 0.853 6.674 0.021 -0.7381 -1.3678 1.3697 14508TIP3 H2 5034 0.858 6.595 10.959 -0.3219 -0.2621 0.6924 14509TIP3 OH2 5035 10.315 7.193 2.716 0.3355 0.7204 -0.5295 14509TIP3 H1 5036 10.293 7.286 2.717 3.9309 1.8065 2.6903 14509TIP3 H2 5037 10.256 7.154 2.779 -0.3692 1.0531 -0.9736 14510TIP3 OH2 5038 2.784 8.810 9.831 -0.0299 -0.1231 -0.2325 14510TIP3 H1 5039 2.819 8.873 9.894 -0.0499 -0.8257 0.4992 14510TIP3 H2 5040 2.702 8.849 9.801 -0.0707 0.1739 0.2535 14511TIP3 OH2 5041 6.607 6.005 3.148 0.3767 0.0622 0.3116 14511TIP3 H1 5042 6.698 6.032 3.136 0.4534 0.5505 1.8379 14511TIP3 H2 5043 6.576 6.057 3.222 -1.2816 0.1976 -0.4409 14512TIP3 OH2 5044 10.336 11.212 2.897 -0.4208 -0.2731 -0.4008 14512TIP3 H1 5045 10.302 11.244 2.814 0.2731 0.5466 -0.3822 14512TIP3 H2 5046 10.405 11.150 2.873 -1.1131 -1.0620 -0.4275 14513TIP3 OH2 5047 2.539 10.768 8.953 -0.3213 0.0795 -0.2475 14513TIP3 H1 5048 2.515 10.782 9.045 -1.3100 -0.8307 -0.3478 14513TIP3 H2 5049 2.500 10.683 8.931 -0.3486 0.4230 -1.5958 14514TIP3 OH2 5050 10.313 1.015 1.822 -1.0214 -0.1666 -0.2959 14514TIP3 H1 5051 10.274 1.094 1.859 -1.8135 0.1348 -1.7021 14514TIP3 H2 5052 10.252 0.945 1.844 -0.6569 -0.2745 0.3778 14515TIP3 OH2 5053 5.173 8.212 2.365 0.3051 -0.3630 0.1196 14515TIP3 H1 5054 5.115 8.230 2.439 0.7200 0.5194 0.2449 14515TIP3 H2 5055 5.185 8.117 2.366 0.8494 -0.3016 1.5997 14516TIP3 OH2 5056 10.133 0.688 2.942 -0.6784 0.7397 0.0301 14516TIP3 H1 5057 10.065 0.663 2.880 -0.5305 0.2360 0.0601 14516TIP3 H2 5058 10.148 0.608 2.994 1.0873 0.3056 -1.0581 14517TIP3 OH2 5059 3.583 1.009 9.221 0.3403 0.5875 0.0158 14517TIP3 H1 5060 3.540 0.940 9.172 1.5317 -0.0760 -0.1340 14517TIP3 H2 5061 3.616 1.069 9.154 1.1086 0.1994 0.0374 14518TIP3 OH2 5062 0.122 6.833 8.439 0.0490 -0.4225 -0.0852 14518TIP3 H1 5063 0.134 6.922 8.405 -0.9525 -0.4501 -0.5854 14518TIP3 H2 5064 0.166 6.777 8.375 0.7956 -0.2850 0.3013 14519TIP3 OH2 5065 1.878 9.306 0.629 0.1672 -0.0588 0.2789 14519TIP3 H1 5066 1.852 9.389 0.669 -0.5545 0.2961 -0.8488 14519TIP3 H2 5067 1.816 9.294 0.557 1.6618 -0.4281 -1.0098 14520TIP3 OH2 5068 2.470 5.320 2.085 -0.3747 -0.0027 -0.2948 14520TIP3 H1 5069 2.428 5.277 2.159 -0.0071 -1.0082 -0.6627 14520TIP3 H2 5070 2.556 5.280 2.078 -1.0402 -1.2383 -2.3569 14521TIP3 OH2 5071 0.068 6.593 8.622 0.0614 -0.5370 -0.3999 14521TIP3 H1 5072 0.047 6.508 8.584 0.4629 -0.6221 -0.4367 14521TIP3 H2 5073 0.059 6.655 8.550 1.5765 -0.7977 -0.8575 14522TIP3 OH2 5074 2.721 11.617 0.145 -0.3654 -0.4928 0.6037 14522TIP3 H1 5075 2.701 11.616 0.052 -0.6938 0.8285 0.6446 14522TIP3 H2 5076 2.642 11.581 0.187 -1.1977 1.1587 0.5119 14523TIP3 OH2 5077 10.094 0.379 11.032 0.4817 0.0107 0.4686 14523TIP3 H1 5078 10.098 0.459 10.980 -0.9933 -0.2261 -0.0455 14523TIP3 H2 5079 10.079 0.410 0.054 0.7437 0.3437 0.3955 14524TIP3 OH2 5080 3.540 9.853 8.011 -0.3548 0.2834 -0.1988 14524TIP3 H1 5081 3.540 9.914 7.938 -1.6275 -0.6486 -1.0264 14524TIP3 H2 5082 3.620 9.872 8.059 1.7273 -0.5444 -3.0888 14525TIP3 OH2 5083 5.437 8.438 8.107 -0.0127 -0.5030 0.2570 14525TIP3 H1 5084 5.507 8.382 8.142 -0.5015 -0.9840 0.4776 14525TIP3 H2 5085 5.484 8.510 8.065 0.6240 -0.8897 0.2790 14526TIP3 OH2 5086 0.820 2.830 3.430 -0.2708 0.7661 -0.4466 14526TIP3 H1 5087 0.760 2.843 3.356 0.2092 -1.0881 -1.2100 14526TIP3 H2 5088 0.788 2.890 3.498 -3.3081 -0.4899 -0.6200 14527TIP3 OH2 5089 6.088 9.083 10.201 -0.0941 -0.0907 0.3269 14527TIP3 H1 5090 6.171 9.127 10.217 -0.5058 1.8571 -2.2240 14527TIP3 H2 5091 6.110 9.013 10.140 -0.2175 0.0360 0.1350 14528TIP3 OH2 5092 5.811 11.494 2.255 -0.0784 0.2286 -0.0090 14528TIP3 H1 5093 5.828 11.493 2.161 0.4967 0.2172 0.0918 14528TIP3 H2 5094 5.718 11.514 2.263 -0.6479 -1.9445 -0.6514 14529TIP3 OH2 5095 3.794 6.066 1.133 0.0721 -0.1966 0.1427 14529TIP3 H1 5096 3.774 6.102 1.046 -2.3735 -0.5944 0.4717 14529TIP3 H2 5097 3.890 6.057 1.133 0.3770 2.0212 -1.6073 14530TIP3 OH2 5098 4.610 1.407 0.811 -0.2536 -0.3873 -0.1942 14530TIP3 H1 5099 4.690 1.396 0.760 -0.3588 -1.3844 -0.1571 14530TIP3 H2 5100 4.632 1.374 0.898 -0.3649 0.4142 0.1543 14531TIP3 OH2 5101 8.062 10.338 3.009 0.1437 -0.2428 0.2039 14531TIP3 H1 5102 8.013 10.308 3.086 0.5854 -0.7426 0.2963 14531TIP3 H2 5103 8.149 10.297 3.018 0.4047 0.1984 -0.2338 14532TIP3 OH2 5104 3.398 7.933 10.395 0.0893 -0.3905 0.9670 14532TIP3 H1 5105 3.371 7.866 10.457 1.0338 0.0618 1.8946 14532TIP3 H2 5106 3.399 7.889 10.310 -2.3404 -0.7263 1.0481 14533TIP3 OH2 5107 5.191 2.065 2.652 -0.4420 -0.2883 -0.9626 14533TIP3 H1 5108 5.141 2.034 2.576 1.3906 -0.8958 -1.9998 14533TIP3 H2 5109 5.170 2.158 2.658 -1.6801 -0.5300 -1.3571 14534TIP3 OH2 5110 6.172 11.576 7.760 0.2242 -0.2679 -0.3054 14534TIP3 H1 5111 6.152 11.505 7.700 2.2036 -0.7634 -0.4422 14534TIP3 H2 5112 6.265 11.566 7.780 0.4385 1.9307 0.1365 14535TIP3 OH2 5113 7.774 10.099 10.799 -0.5489 0.2854 0.3690 14535TIP3 H1 5114 7.807 10.170 10.743 0.4601 0.1650 0.7867 14535TIP3 H2 5115 7.684 10.086 10.771 -0.5177 1.2408 -0.2125 14536TIP3 OH2 5116 3.138 2.224 3.831 -0.1444 0.3631 0.0128 14536TIP3 H1 5117 3.135 2.271 3.748 -1.8579 2.6787 1.2657 14536TIP3 H2 5118 3.112 2.134 3.809 -0.8635 0.9890 -1.8882 14537TIP3 OH2 5119 8.298 9.814 9.618 0.3637 -0.0200 -0.1751 14537TIP3 H1 5120 8.230 9.878 9.601 -0.6171 -0.5490 1.5143 14537TIP3 H2 5121 8.324 9.829 9.709 0.0227 -2.0615 0.3107 14538TIP3 OH2 5122 0.829 7.945 0.256 -0.1136 -0.5377 0.5224 14538TIP3 H1 5123 0.907 7.947 0.311 0.2936 0.1496 -0.0678 14538TIP3 H2 5124 0.759 7.920 0.316 0.2825 0.4002 1.4126 14539TIP3 OH2 5125 9.614 5.148 1.659 -0.0559 0.1764 0.3282 14539TIP3 H1 5126 9.672 5.184 1.726 -0.3750 0.5309 0.4213 14539TIP3 H2 5127 9.673 5.111 1.593 0.2810 0.5942 0.3892 14540TIP3 OH2 5128 7.312 1.020 2.110 0.2482 0.8469 -0.1394 14540TIP3 H1 5129 7.248 0.949 2.100 1.5806 -0.2160 -1.6784 14540TIP3 H2 5130 7.263 1.100 2.093 -1.0970 0.2466 0.7392 14541TIP3 OH2 5131 9.743 7.112 1.561 -0.9523 -0.3205 0.2356 14541TIP3 H1 5132 9.799 7.178 1.522 0.4558 -1.6809 -0.1633 14541TIP3 H2 5133 9.692 7.076 1.488 -0.1195 -1.1592 0.0503 14542TIP3 OH2 5134 9.785 0.735 3.069 0.2347 0.1300 -0.2750 14542TIP3 H1 5135 9.715 0.796 3.087 -0.2125 -0.0997 -1.1543 14542TIP3 H2 5136 9.802 0.691 3.152 0.6153 1.4851 0.3845 14543TIP3 OH2 5137 2.571 9.233 7.728 0.1323 0.1389 0.1969 14543TIP3 H1 5138 2.563 9.145 7.764 -0.2098 0.7091 1.5760 14543TIP3 H2 5139 2.521 9.230 7.646 0.2288 -0.9660 0.1637 14544TIP3 OH2 5140 4.080 6.823 3.780 0.2413 0.3632 -0.4068 14544TIP3 H1 5141 4.052 6.772 3.704 -0.1554 0.9560 -0.6730 14544TIP3 H2 5142 3.998 6.853 3.820 0.4568 1.4832 -0.7478 14545TIP3 OH2 5143 9.194 11.716 7.163 -0.0045 0.1536 -0.0925 14545TIP3 H1 5144 9.262 11.650 7.146 1.4000 1.9487 -2.0122 14545TIP3 H2 5145 9.221 11.758 7.245 0.7771 0.2980 -0.4127 14546TIP3 OH2 5146 2.611 8.984 7.044 0.5556 0.2587 0.3565 14546TIP3 H1 5147 2.558 8.940 7.110 -1.9328 -1.7206 -2.6140 14546TIP3 H2 5148 2.582 9.075 7.046 0.5932 0.2524 1.9719 14547TIP3 OH2 5149 2.301 4.270 8.643 0.0917 0.7275 0.0062 14547TIP3 H1 5150 2.305 4.233 8.731 -0.2324 0.3291 -0.1404 14547TIP3 H2 5151 2.306 4.193 8.585 -0.1964 0.9449 -0.3112 14548TIP3 OH2 5152 8.637 11.744 8.437 0.1036 0.2067 -0.1586 14548TIP3 H1 5153 8.722 11.738 8.481 -0.1653 -3.9112 0.2251 14548TIP3 H2 5154 8.657 11.783 8.352 1.7641 2.2037 1.0546 14549TIP3 OH2 5155 11.435 7.450 2.675 0.8092 -0.0035 -0.0918 14549TIP3 H1 5156 11.394 7.511 2.613 -1.6002 -0.5056 0.9016 14549TIP3 H2 5157 11.529 7.466 2.665 0.3404 3.4553 -0.3187 14550TIP3 OH2 5158 3.892 9.989 2.611 0.2075 -0.3817 -0.4245 14550TIP3 H1 5159 3.937 9.954 2.534 -0.7446 -0.7576 -0.8308 14550TIP3 H2 5160 3.913 9.928 2.681 -1.4401 -1.8399 -1.1271 14551TIP3 OH2 5161 0.372 6.755 7.946 -0.4809 -0.1095 -0.1805 14551TIP3 H1 5162 0.432 6.688 7.914 -0.0255 -0.4684 1.3732 14551TIP3 H2 5163 0.299 6.706 7.985 -2.0363 0.3058 -2.3302 14552TIP3 OH2 5164 1.049 9.213 8.577 -0.7282 0.5332 0.0186 14552TIP3 H1 5165 1.022 9.299 8.544 -1.3954 1.0049 1.6991 14552TIP3 H2 5166 1.048 9.222 8.672 0.6511 -0.9108 0.2164 14553TIP3 OH2 5167 0.871 7.567 8.750 0.5721 -0.4824 -0.1029 14553TIP3 H1 5168 0.821 7.645 8.773 0.2805 0.5483 -3.6576 14553TIP3 H2 5169 0.953 7.599 8.714 0.2000 -1.6933 -2.2113 14554TIP3 OH2 5170 8.280 0.433 10.222 -0.0529 0.6165 -0.0580 14554TIP3 H1 5171 8.265 0.342 10.248 -0.8873 0.7497 -0.0460 14554TIP3 H2 5172 8.250 0.485 10.296 -1.1324 0.9538 -0.7170 14555TIP3 OH2 5173 0.433 5.983 0.986 -0.0153 -0.2804 -0.1119 14555TIP3 H1 5174 0.496 6.054 0.976 0.2519 -0.6375 -1.0868 14555TIP3 H2 5175 0.406 5.962 0.896 -1.5367 -0.1338 0.2776 14556TIP3 OH2 5176 2.065 0.046 6.755 0.0121 -0.0701 -0.0090 14556TIP3 H1 5177 2.126 0.119 6.762 0.5658 -0.4478 -0.6987 14556TIP3 H2 5178 2.000 0.075 6.691 -0.9780 0.6202 1.2718 14557TIP3 OH2 5179 9.590 9.377 8.982 0.5148 -0.5452 -0.2784 14557TIP3 H1 5180 9.638 9.295 8.966 -1.0471 -1.3831 -0.9452 14557TIP3 H2 5181 9.622 9.437 8.916 1.5983 -0.6419 0.1428 14558TIP3 OH2 5182 1.585 3.886 1.745 0.2075 0.5749 -0.5036 14558TIP3 H1 5183 1.582 3.895 1.650 -1.4866 -0.8825 -0.6369 14558TIP3 H2 5184 1.502 3.923 1.775 -0.4745 -1.3182 0.1196 14559TIP3 OH2 5185 11.101 1.380 0.623 0.2957 -0.8192 0.5205 14559TIP3 H1 5186 11.016 1.414 0.598 1.3112 1.5237 -0.0570 14559TIP3 H2 5187 11.104 1.391 0.718 -0.6312 -2.5053 0.7870 14560TIP3 OH2 5188 7.791 5.441 3.712 -0.1767 0.1477 0.3152 14560TIP3 H1 5189 7.823 5.530 3.718 -1.1674 0.5372 0.1158 14560TIP3 H2 5190 7.742 5.438 3.629 -0.6897 -0.3826 0.6225 14561TIP3 OH2 5191 1.114 9.657 7.930 -0.2178 0.8871 -0.1416 14561TIP3 H1 5192 1.145 9.696 7.849 1.0679 0.4598 0.1174 14561TIP3 H2 5193 1.191 9.654 7.987 -0.6621 -0.4282 0.4561 14562TIP3 OH2 5194 1.235 10.507 7.444 -0.0996 0.1562 0.1067 14562TIP3 H1 5195 1.310 10.565 7.432 -1.5021 1.7584 -1.3692 14562TIP3 H2 5196 1.168 10.541 7.385 -1.3606 -2.3750 -0.0707 14563TIP3 OH2 5197 3.998 9.031 8.875 -0.4942 -0.1779 0.1219 14563TIP3 H1 5198 3.942 9.077 8.812 -0.4571 0.8904 0.8518 14563TIP3 H2 5199 3.948 9.030 8.956 -0.8115 -2.1073 -0.0304 14564TIP3 OH2 5200 0.089 11.622 10.618 0.1116 0.0320 -0.2272 14564TIP3 H1 5201 12.164 11.645 10.614 -0.0168 -0.2771 0.6061 14564TIP3 H2 5202 0.101 11.559 10.547 0.0514 1.2242 -1.3265 14565TIP3 OH2 5203 11.254 8.151 7.619 -0.2249 0.5142 -0.3343 14565TIP3 H1 5204 11.186 8.131 7.683 -0.7631 1.1728 -0.6843 14565TIP3 H2 5205 11.234 8.095 7.544 -2.0280 2.5683 -1.5125 14566TIP3 OH2 5206 11.814 10.718 8.345 -0.5638 -0.4647 0.3339 14566TIP3 H1 5207 11.739 10.777 8.350 0.2432 0.5112 1.8815 14566TIP3 H2 5208 11.887 10.775 8.320 0.4376 -0.5363 2.8493 14567TIP3 OH2 5209 6.300 7.225 2.672 0.4274 0.4841 0.5623 14567TIP3 H1 5210 6.366 7.158 2.654 0.7403 0.7795 0.5809 14567TIP3 H2 5211 6.220 7.177 2.690 0.0062 0.1506 -1.9030 14568TIP3 OH2 5212 0.671 12.020 8.917 0.0636 0.3017 0.5630 14568TIP3 H1 5213 0.698 12.102 8.959 1.7840 -0.6712 1.4524 14568TIP3 H2 5214 0.635 11.967 8.988 -0.3247 -0.0148 0.1374 14569TIP3 OH2 5215 10.821 3.888 3.535 0.5377 -0.0896 -0.6319 14569TIP3 H1 5216 10.843 3.825 3.604 -2.3888 -1.1449 -0.5318 14569TIP3 H2 5217 10.813 3.972 3.580 1.3785 -0.2222 -0.2152 14570TIP3 OH2 5218 7.424 4.119 1.762 -1.0083 -0.3289 -0.9587 14570TIP3 H1 5219 7.510 4.141 1.727 -0.4100 -2.2032 -0.7902 14570TIP3 H2 5220 7.386 4.059 1.698 -1.1317 -1.4635 0.1439 14571TIP3 OH2 5221 11.732 8.101 2.281 -0.2282 0.1869 -0.1534 14571TIP3 H1 5222 11.721 8.032 2.215 1.2867 0.3155 -0.5762 14571TIP3 H2 5223 11.797 8.065 2.342 -1.3037 0.2419 1.0566 14572TIP3 OH2 5224 7.608 8.305 9.632 -0.1521 -0.3178 -0.5416 14572TIP3 H1 5225 7.636 8.383 9.584 0.0826 -0.3962 -0.5325 14572TIP3 H2 5226 7.577 8.245 9.564 -1.7522 0.3466 -0.4497 14573TIP3 OH2 5227 6.521 5.171 8.416 0.0574 -0.1937 -0.4386 14573TIP3 H1 5228 6.469 5.136 8.488 -0.4218 3.6231 1.3528 14573TIP3 H2 5229 6.530 5.098 8.355 -2.8451 -2.5469 1.6339 14574TIP3 OH2 5230 5.555 4.599 10.758 -0.1909 -0.9045 -0.2048 14574TIP3 H1 5231 5.599 4.532 10.705 0.3318 1.5797 -3.1649 14574TIP3 H2 5232 5.465 4.600 10.726 -0.1498 -0.0660 -0.3064 14575TIP3 OH2 5233 11.650 9.380 9.660 -0.3440 -0.5557 -0.5436 14575TIP3 H1 5234 11.559 9.355 9.642 -0.2436 -1.3547 0.0392 14575TIP3 H2 5235 11.656 9.381 9.756 -0.0813 0.7591 -0.5556 14576TIP3 OH2 5236 11.313 4.563 2.873 0.1377 0.4822 -0.1011 14576TIP3 H1 5237 11.335 4.656 2.872 -3.9169 1.6610 1.3502 14576TIP3 H2 5238 11.352 4.530 2.953 -1.2484 1.8664 1.2073 14577TIP3 OH2 5239 0.061 5.105 2.070 0.1665 -0.2537 -0.2967 14577TIP3 H1 5240 0.000 5.033 2.054 -0.8682 1.0186 -2.5274 14577TIP3 H2 5241 0.005 5.181 2.083 1.2474 0.2413 1.8761 14578TIP3 OH2 5242 11.890 1.569 3.805 0.9894 -0.1112 0.0662 14578TIP3 H1 5243 11.907 1.564 3.899 0.8911 1.8662 0.2421 14578TIP3 H2 5244 11.802 1.533 3.794 -0.3269 2.4560 1.2610 14579TIP3 OH2 5245 7.662 8.188 1.051 -0.2074 -0.8468 0.4386 14579TIP3 H1 5246 7.719 8.192 0.975 0.7487 0.0627 1.1740 14579TIP3 H2 5247 7.685 8.105 1.094 -0.6073 -1.2638 -0.1395 14580TIP3 OH2 5248 5.111 0.144 2.507 -0.4080 -0.4041 0.3766 14580TIP3 H1 5249 5.069 0.060 2.524 0.3313 -0.5353 1.7133 14580TIP3 H2 5250 5.192 0.141 2.558 -0.0182 0.8407 -0.1221 14581TIP3 OH2 5251 0.501 7.221 10.698 0.2812 0.0005 -0.3785 14581TIP3 H1 5252 0.476 7.166 10.623 1.7244 -1.0979 -0.0924 14581TIP3 H2 5253 0.590 7.250 10.678 -0.0491 1.3375 0.0077 14582TIP3 OH2 5254 6.588 2.834 1.653 0.4888 0.7610 -0.0174 14582TIP3 H1 5255 6.564 2.741 1.653 1.3836 0.5049 -1.7044 14582TIP3 H2 5256 6.664 2.839 1.710 1.3294 0.1827 -1.0549 14583TIP3 OH2 5257 1.369 10.569 0.283 -0.0578 0.3907 -0.4703 14583TIP3 H1 5258 1.423 10.597 0.358 1.0574 -3.1882 0.2612 14583TIP3 H2 5259 1.288 10.536 0.322 -0.0655 -0.1948 -0.9619 14584TIP3 OH2 5260 7.848 2.037 1.473 -0.0811 -0.8457 0.0369 14584TIP3 H1 5261 7.927 1.998 1.510 0.0926 -2.1209 -1.5578 14584TIP3 H2 5262 7.840 1.998 1.386 -0.9929 1.2899 -0.9168 14585TIP3 OH2 5263 7.347 6.220 10.513 0.4041 0.4253 -0.0979 14585TIP3 H1 5264 7.257 6.200 10.536 0.4052 -0.6986 -0.9618 14585TIP3 H2 5265 7.362 6.309 10.546 -1.6379 1.4402 -1.6837 14586TIP3 OH2 5266 4.240 10.270 2.713 -0.4324 0.4075 0.2462 14586TIP3 H1 5267 4.264 10.287 2.804 0.9480 -0.8645 0.1638 14586TIP3 H2 5268 4.243 10.356 2.670 0.4830 0.7869 1.0537 14587TIP3 OH2 5269 6.815 4.750 0.462 -0.6162 -0.2140 0.1465 14587TIP3 H1 5270 6.854 4.821 0.513 -3.3741 0.6672 1.1644 14587TIP3 H2 5271 6.779 4.690 0.527 -1.3275 -0.7997 -0.7570 14588TIP3 OH2 5272 0.764 9.121 10.123 -0.7469 0.3532 -0.4058 14588TIP3 H1 5273 0.830 9.113 10.192 -1.7022 0.0496 0.5036 14588TIP3 H2 5274 0.811 9.158 10.048 0.1601 1.3370 0.6215 14589TIP3 OH2 5275 8.603 6.296 0.801 -0.5105 -0.3333 0.5314 14589TIP3 H1 5276 8.595 6.212 0.847 -1.7564 -0.6908 -0.2989 14589TIP3 H2 5277 8.649 6.275 0.720 -2.3865 -0.5950 -0.5258 14590TIP3 OH2 5278 10.528 3.385 8.554 0.2857 -0.1873 -0.2711 14590TIP3 H1 5279 10.555 3.473 8.528 -1.2402 0.6072 0.7121 14590TIP3 H2 5280 10.539 3.332 8.475 1.3404 0.8408 -0.8420 14591TIP3 OH2 5281 11.193 10.331 9.063 0.4102 0.5983 0.2421 14591TIP3 H1 5282 11.193 10.292 8.976 -1.3241 1.0035 0.0274 14591TIP3 H2 5283 11.236 10.416 9.052 0.2874 0.6029 -0.2082 14592TIP3 OH2 5284 10.216 3.616 2.240 0.7128 0.2723 -0.4319 14592TIP3 H1 5285 10.191 3.672 2.312 -0.1439 0.6218 -0.9938 14592TIP3 H2 5286 10.223 3.528 2.279 -0.1673 0.3801 -0.0081 14593TIP3 OH2 5287 9.909 8.195 10.238 -0.1636 -0.8903 -0.4674 14593TIP3 H1 5288 9.884 8.286 10.251 -1.0360 -1.4518 2.4854 14593TIP3 H2 5289 10.005 8.196 10.234 -0.1199 0.0542 0.6452 14594TIP3 OH2 5290 6.800 10.433 3.516 -0.3855 -0.2858 -0.2735 14594TIP3 H1 5291 6.781 10.459 3.606 1.7995 0.1175 0.1211 14594TIP3 H2 5292 6.888 10.395 3.519 0.4767 1.3100 -2.4920 14595TIP3 OH2 5293 3.656 11.299 3.298 0.0999 -0.0546 0.6473 14595TIP3 H1 5294 3.635 11.333 3.385 2.5077 -1.3007 1.8176 14595TIP3 H2 5295 3.731 11.352 3.270 -1.5628 1.3701 -1.4315 14596TIP3 OH2 5296 0.464 1.355 1.673 -0.2952 -0.1767 0.2147 14596TIP3 H1 5297 0.425 1.271 1.697 1.0059 -1.4299 -1.8283 14596TIP3 H2 5298 0.390 1.408 1.641 -1.3612 0.0629 2.8485 14597TIP3 OH2 5299 4.881 10.477 0.323 0.4822 0.2787 -0.3080 14597TIP3 H1 5300 4.872 10.441 0.235 -1.7981 -1.9565 0.7308 14597TIP3 H2 5301 4.800 10.526 0.338 0.6979 0.3642 0.6564 14598TIP3 OH2 5302 7.300 9.545 8.346 -0.2608 -0.0205 -0.4065 14598TIP3 H1 5303 7.285 9.609 8.416 -0.0444 -0.0388 -0.3441 14598TIP3 H2 5304 7.233 9.566 8.281 -1.3069 -0.8248 0.3673 14599TIP3 OH2 5305 11.401 6.494 10.301 0.4645 -0.4956 0.0270 14599TIP3 H1 5306 11.399 6.461 10.211 -0.5457 1.8140 -0.8910 14599TIP3 H2 5307 11.310 6.492 10.330 0.1989 2.1213 -0.4046 14600TIP3 OH2 5308 1.479 11.459 9.679 -0.7099 -0.4642 -0.0660 14600TIP3 H1 5309 1.412 11.517 9.717 -1.6140 -1.4674 -0.0868 14600TIP3 H2 5310 1.545 11.519 9.645 -2.2674 0.6323 -1.3080 14601TIP3 OH2 5311 8.454 7.008 0.620 -0.6059 -0.6573 -0.3679 14601TIP3 H1 5312 8.511 7.083 0.637 0.1300 -1.3134 0.1095 14601TIP3 H2 5313 8.507 6.932 0.642 -1.9796 -1.2564 1.0601 14602TIP3 OH2 5314 6.424 0.032 0.908 0.0175 0.3176 -0.2237 14602TIP3 H1 5315 6.414 0.083 0.827 2.0897 1.5139 0.1960 14602TIP3 H2 5316 6.335 0.014 0.936 -0.7751 -0.2518 -2.8142 14603TIP3 OH2 5317 9.770 1.428 9.432 -0.3497 -0.0998 -0.2430 14603TIP3 H1 5318 9.800 1.425 9.341 -1.9557 0.2439 -0.8001 14603TIP3 H2 5319 9.675 1.421 9.427 -0.3931 -1.5716 1.5088 14604TIP3 OH2 5320 8.125 11.750 10.458 -0.1456 0.0624 -0.2474 14604TIP3 H1 5321 8.060 11.684 10.434 -0.9787 0.4412 0.8782 14604TIP3 H2 5322 8.083 11.800 10.528 1.1766 0.6330 0.1601 14605TIP3 OH2 5323 3.050 8.388 9.644 0.2608 -0.1556 0.0167 14605TIP3 H1 5324 3.020 8.373 9.555 4.3687 1.5189 -1.9145 14605TIP3 H2 5325 2.990 8.454 9.679 -1.0823 -0.4160 -1.6687 14606TIP3 OH2 5326 8.286 10.727 9.412 0.0165 -0.5807 -0.3680 14606TIP3 H1 5327 8.313 10.694 9.326 3.1304 0.7418 -0.0352 14606TIP3 H2 5328 8.330 10.669 9.474 1.2804 0.9455 0.2325 14607TIP3 OH2 5329 10.759 5.652 9.958 0.2351 -0.7755 0.3118 14607TIP3 H1 5330 10.785 5.682 10.045 1.4709 0.0523 -0.3231 14607TIP3 H2 5331 10.687 5.591 9.975 -1.9842 1.9820 1.7237 14608TIP3 OH2 5332 4.204 3.567 0.154 -0.3251 0.4329 -0.6672 14608TIP3 H1 5333 4.144 3.641 0.156 -0.5051 0.3060 -1.2917 14608TIP3 H2 5334 4.148 3.491 0.170 -0.0504 0.4680 0.6411 14609TIP3 OH2 5335 0.162 9.215 6.927 0.1578 -0.2825 -0.3467 14609TIP3 H1 5336 0.203 9.134 6.956 0.2925 -0.2649 -0.4870 14609TIP3 H2 5337 0.068 9.196 6.930 0.1889 -0.4496 -0.3963 14610TIP3 OH2 5338 11.840 4.789 9.555 -0.3941 0.9100 0.1437 14610TIP3 H1 5339 11.753 4.771 9.518 0.7435 -2.4339 -1.2370 14610TIP3 H2 5340 11.828 4.780 9.650 -1.4618 -0.2270 -0.0680 14611TIP3 OH2 5341 1.847 2.851 3.414 -0.6452 -0.0665 -0.1192 14611TIP3 H1 5342 1.829 2.926 3.471 -2.8207 -0.6886 0.0939 14611TIP3 H2 5343 1.872 2.781 3.475 2.4585 0.6436 -0.3754 14612TIP3 OH2 5344 3.650 11.984 9.730 -0.1747 -0.1363 -0.3089 14612TIP3 H1 5345 3.713 12.026 9.788 0.2174 -0.2847 -0.6211 14612TIP3 H2 5346 3.602 11.923 9.787 1.8326 -2.0651 -0.5632 14613TIP3 OH2 5347 4.639 11.022 3.009 0.1528 -0.2481 0.2613 14613TIP3 H1 5348 4.575 11.028 3.079 -0.8998 -1.4500 -0.5677 14613TIP3 H2 5349 4.597 11.065 2.934 0.8757 0.1619 0.0760 14614TIP3 OH2 5350 7.421 0.506 0.187 0.6545 0.4292 0.4446 14614TIP3 H1 5351 7.350 0.561 0.152 0.5182 0.0759 0.1621 14614TIP3 H2 5352 7.377 0.425 0.214 1.2254 -0.7189 -1.7857 14615TIP3 OH2 5353 1.537 8.095 10.483 -0.5867 -1.0807 -0.4874 14615TIP3 H1 5354 1.601 8.066 10.418 -0.2935 0.0760 -0.7539 14615TIP3 H2 5355 1.488 8.164 10.439 -0.6433 -0.5514 0.3798 14616TIP3 OH2 5356 1.094 7.560 7.770 0.0471 -0.1904 -0.6019 14616TIP3 H1 5357 1.003 7.588 7.783 0.6796 1.3557 0.9800 14616TIP3 H2 5358 1.108 7.495 7.839 0.2737 -0.0946 -0.5588 14617TIP3 OH2 5359 9.351 2.657 3.990 -0.7275 -0.1405 0.2766 14617TIP3 H1 5360 9.413 2.657 4.063 -1.2595 1.3641 0.7617 14617TIP3 H2 5361 9.390 2.716 3.926 -1.2356 0.1221 0.2070 14618TIP3 OH2 5362 0.245 6.914 1.034 -0.0917 -0.7237 0.3971 14618TIP3 H1 5363 0.150 6.923 1.026 0.2226 2.9213 -1.1755 14618TIP3 H2 5364 0.261 6.915 1.128 -1.5505 0.3624 0.6672 14619TIP3 OH2 5365 8.196 5.350 2.719 0.3946 -0.1554 -0.1568 14619TIP3 H1 5366 8.249 5.429 2.730 -0.7467 0.6798 -0.4101 14619TIP3 H2 5367 8.111 5.383 2.689 -0.1202 -1.4853 -0.2110 14620TIP3 OH2 5368 11.186 1.727 3.096 -0.6272 0.0913 -0.0900 14620TIP3 H1 5369 11.179 1.664 3.168 -1.1607 0.2598 0.0124 14620TIP3 H2 5370 11.280 1.741 3.085 -0.4235 -1.5136 -0.7961 14621TIP3 OH2 5371 8.403 0.366 3.986 -0.3990 0.1664 0.7812 14621TIP3 H1 5372 8.432 0.283 4.023 0.7055 -0.5281 -1.4151 14621TIP3 H2 5373 8.337 0.342 3.921 -0.2175 1.0210 0.2607 14622TIP3 OH2 5374 10.184 11.142 8.681 0.3585 -0.5788 -0.3822 14622TIP3 H1 5375 10.225 11.216 8.636 0.1079 -1.2552 -1.7973 14622TIP3 H2 5376 10.178 11.073 8.614 -0.2047 -1.5831 0.6493 14623TIP3 OH2 5377 1.356 6.490 3.476 -0.0842 -0.2879 0.2360 14623TIP3 H1 5378 1.270 6.522 3.504 -1.0200 -0.6046 -1.9918 14623TIP3 H2 5379 1.357 6.505 3.381 2.4762 0.0032 0.2414 14624TIP3 OH2 5380 9.446 1.200 8.512 0.3257 0.3003 -0.3105 14624TIP3 H1 5381 9.531 1.242 8.501 0.1951 0.5053 -0.5475 14624TIP3 H2 5382 9.417 1.227 8.600 -0.1463 1.4315 -0.7887 14625TIP3 OH2 5383 0.397 7.093 1.960 0.2996 0.5245 0.6791 14625TIP3 H1 5384 0.454 7.016 1.962 2.6262 2.1501 0.6201 14625TIP3 H2 5385 0.309 7.057 1.949 0.8507 -2.2968 3.9677 14626TIP3 OH2 5386 0.539 3.915 0.674 -0.3678 0.0647 -0.0630 14626TIP3 H1 5387 0.566 3.970 0.600 0.7760 0.8755 0.9333 14626TIP3 H2 5388 0.556 3.826 0.644 0.1240 0.3836 -0.7683 14627TIP3 OH2 5389 6.437 7.846 10.841 0.0395 -0.0640 -0.3605 14627TIP3 H1 5390 6.438 7.776 10.776 -1.0114 -0.2836 -0.1571 14627TIP3 H2 5391 6.387 7.916 10.799 -0.6265 -0.2020 0.2082 14628TIP3 OH2 5392 4.770 8.549 10.911 0.3435 -0.2806 -0.3294 14628TIP3 H1 5393 4.771 8.460 10.876 1.5608 -1.1093 1.6484 14628TIP3 H2 5394 4.849 8.589 10.875 -1.1863 0.7736 -2.8256 14629TIP3 OH2 5395 6.030 3.296 2.377 -0.0052 -0.0145 -0.4026 14629TIP3 H1 5396 5.957 3.343 2.336 0.2736 -0.2528 -1.1855 14629TIP3 H2 5397 6.075 3.362 2.429 0.8659 0.8196 -2.1275 14630TIP3 OH2 5398 0.182 1.040 7.546 0.2337 0.2896 -0.2032 14630TIP3 H1 5399 0.205 0.974 7.480 -2.0446 0.3270 -1.1193 14630TIP3 H2 5400 0.086 1.043 7.544 0.2301 2.4176 1.0441 14631TIP3 OH2 5401 4.466 8.580 1.532 0.2539 0.0687 0.1538 14631TIP3 H1 5402 4.513 8.586 1.448 -0.4173 -1.9521 -0.4257 14631TIP3 H2 5403 4.509 8.507 1.578 -0.8674 -0.3634 0.5541 14632TIP3 OH2 5404 1.127 11.668 0.396 0.0583 -0.0544 -0.4225 14632TIP3 H1 5405 1.174 11.591 0.366 -3.4338 -2.9327 0.7553 14632TIP3 H2 5406 1.062 11.684 0.327 0.9728 2.2379 -0.8571 14633TIP3 OH2 5407 1.212 9.437 9.325 0.3870 -0.2676 0.1653 14633TIP3 H1 5408 1.185 9.509 9.267 -0.8158 0.7967 1.9402 14633TIP3 H2 5409 1.302 9.419 9.300 0.1409 0.6175 -1.5446 14634TIP3 OH2 5410 1.819 11.641 9.545 0.2716 0.4593 0.5765 14634TIP3 H1 5411 1.854 11.711 9.600 1.2733 1.0186 -0.7033 14634TIP3 H2 5412 1.768 11.687 9.478 -0.3317 -0.1579 0.5967 14635TIP3 OH2 5413 0.841 0.806 3.207 0.3432 0.6218 -0.1437 14635TIP3 H1 5414 0.824 0.865 3.281 -2.3417 1.3220 -1.1801 14635TIP3 H2 5415 0.778 0.735 3.219 2.9482 -1.7486 0.6071 14636TIP3 OH2 5416 11.761 2.520 8.731 -0.0293 0.2159 -0.1064 14636TIP3 H1 5417 11.759 2.424 8.736 -0.4227 0.1700 -0.9876 14636TIP3 H2 5418 11.807 2.547 8.810 1.9633 -0.7942 -0.8729 14637TIP3 OH2 5419 2.307 3.102 0.591 -0.6313 -0.5220 -0.2526 14637TIP3 H1 5420 2.337 3.071 0.505 0.7524 0.5614 -0.1873 14637TIP3 H2 5421 2.256 3.029 0.626 1.3775 -2.2460 -0.6953 14638TIP3 OH2 5422 10.753 6.898 7.344 0.3232 -0.7477 -0.2017 14638TIP3 H1 5423 10.661 6.881 7.324 0.1082 0.7221 -0.5552 14638TIP3 H2 5424 10.776 6.830 7.408 -1.0287 -1.0774 -0.0296 14639TIP3 OH2 5425 5.671 3.548 1.983 0.4833 0.1418 -0.1473 14639TIP3 H1 5426 5.763 3.573 1.992 0.9201 -1.1151 -0.9048 14639TIP3 H2 5427 5.628 3.589 2.058 1.5264 1.3172 -0.1595 14640TIP3 OH2 5428 6.300 1.288 1.790 0.0721 -0.1371 -0.4708 14640TIP3 H1 5429 6.224 1.317 1.740 -0.5583 0.1384 0.6159 14640TIP3 H2 5430 6.268 1.213 1.841 0.6395 -0.2621 -0.2915 14641TIP3 OH2 5431 12.093 4.032 8.768 0.0003 -0.1945 0.2903 14641TIP3 H1 5432 12.003 4.000 8.753 0.2927 -1.4198 0.9947 14641TIP3 H2 5433 12.089 4.074 8.853 0.1241 -0.3704 0.3820 14642TIP3 OH2 5434 1.390 2.274 1.743 0.1322 0.1461 -0.5162 14642TIP3 H1 5435 1.444 2.210 1.790 1.4410 0.0890 -2.0119 14642TIP3 H2 5436 1.448 2.350 1.733 -1.5204 1.8378 1.6074 14643TIP3 OH2 5437 1.448 7.965 1.096 -0.5934 -0.6468 0.2424 14643TIP3 H1 5438 1.538 7.973 1.128 -0.3346 -1.3381 -0.2760 14643TIP3 H2 5439 1.428 7.872 1.105 -0.8582 -0.6855 -0.6727 14644TIP3 OH2 5440 2.753 6.559 9.972 -0.0588 0.2974 -0.2085 14644TIP3 H1 5441 2.832 6.571 10.025 0.8592 2.4732 -1.9182 14644TIP3 H2 5442 2.774 6.486 9.914 0.9729 1.2485 -1.0615 14645TIP3 OH2 5443 1.516 4.949 2.621 -0.5398 -0.5488 0.0406 14645TIP3 H1 5444 1.528 4.998 2.702 -1.4623 -0.1876 -0.0388 14645TIP3 H2 5445 1.564 4.868 2.635 1.1800 0.4183 0.1089 14646TIP3 OH2 5446 2.727 5.496 10.788 0.3585 0.1759 -1.0803 14646TIP3 H1 5447 2.693 5.467 10.703 -0.4976 0.5970 -0.8972 14646TIP3 H2 5448 2.725 5.417 10.843 -1.1919 0.3660 -0.8175 14647TIP3 OH2 5449 4.070 10.340 2.270 -0.2815 0.2885 -0.5761 14647TIP3 H1 5450 4.091 10.280 2.341 -1.6537 -0.1805 -0.5470 14647TIP3 H2 5451 4.138 10.408 2.275 0.9997 -0.9628 -0.2954 14648TIP3 OH2 5452 6.077 9.429 1.258 -0.1621 0.0681 0.0084 14648TIP3 H1 5453 6.136 9.356 1.238 -1.0408 -0.4879 -0.6708 14648TIP3 H2 5454 6.106 9.500 1.201 0.9783 0.4313 0.9881 14649TIP3 OH2 5455 8.452 3.763 3.454 -0.5196 0.0657 0.0858 14649TIP3 H1 5456 8.507 3.702 3.503 -0.9124 0.3489 0.9014 14649TIP3 H2 5457 8.500 3.780 3.373 0.6003 0.3204 0.7890 14650TIP3 OH2 5458 1.793 7.060 0.461 -0.0591 -0.0646 -0.5826 14650TIP3 H1 5459 1.738 7.062 0.539 1.0696 -0.6294 0.2468 14650TIP3 H2 5460 1.834 7.146 0.457 1.8529 -0.8616 0.9178 14651TIP3 OH2 5461 1.372 5.293 9.681 -0.4533 0.0137 0.2563 14651TIP3 H1 5462 1.448 5.239 9.657 0.0152 0.6790 0.2140 14651TIP3 H2 5463 1.403 5.383 9.673 -0.8919 0.2842 1.3992 14652TIP3 OH2 5464 1.841 0.028 7.517 -0.2776 -0.3707 0.0503 14652TIP3 H1 5465 1.749 0.032 7.545 -0.2785 -1.0381 0.1391 14652TIP3 H2 5466 1.885 12.147 7.586 0.7213 2.3264 1.4914 14653TIP3 OH2 5467 10.941 7.427 0.622 0.1929 0.2452 0.2014 14653TIP3 H1 5468 10.947 7.443 0.528 -0.3328 -0.8769 -0.0337 14653TIP3 H2 5469 10.857 7.383 0.634 0.9081 -0.9780 0.9949 14654TIP3 OH2 5470 1.106 12.096 1.778 -0.1303 0.3877 0.4709 14654TIP3 H1 5471 1.040 12.138 1.723 0.4447 -0.4621 -0.9380 14654TIP3 H2 5472 1.167 12.166 1.801 -0.8287 0.9207 0.7293 14655TIP3 OH2 5473 0.907 0.602 2.868 -0.3331 0.2573 0.7554 14655TIP3 H1 5474 0.938 0.611 2.958 -0.7053 0.2978 0.8791 14655TIP3 H2 5475 0.971 0.652 2.816 1.3794 -1.8563 0.6847 14656TIP3 OH2 5476 1.746 11.092 8.766 -0.2884 -0.2477 0.0197 14656TIP3 H1 5477 1.697 11.126 8.691 -1.4160 -0.6962 0.5179 14656TIP3 H2 5478 1.775 11.005 8.739 0.5908 0.1718 -0.4173 14657TIP3 OH2 5479 5.038 5.261 8.806 0.0170 0.7616 -0.4244 14657TIP3 H1 5480 4.971 5.283 8.742 -0.9628 0.8198 0.5830 14657TIP3 H2 5481 5.055 5.343 8.852 0.6924 0.7167 -0.5829 14658TIP3 OH2 5482 1.996 4.667 8.649 -0.0639 0.1912 -0.5086 14658TIP3 H1 5483 1.976 4.577 8.625 -2.5520 0.5175 0.1072 14658TIP3 H2 5484 1.949 4.681 8.732 1.5828 1.5837 0.2599 14659TIP3 OH2 5485 1.964 9.883 2.658 -0.1636 0.5751 -0.3493 14659TIP3 H1 5486 1.887 9.838 2.625 0.6164 0.0323 -1.5214 14659TIP3 H2 5487 2.029 9.813 2.668 -0.1255 0.8503 1.6370 14660TIP3 OH2 5488 11.380 8.724 7.044 0.3144 -0.0182 -0.0829 14660TIP3 H1 5489 11.338 8.658 7.099 1.2572 -0.4885 0.0967 14660TIP3 H2 5490 11.391 8.681 6.959 1.1431 -0.1872 0.1020 14661TIP3 OH2 5491 2.133 9.849 9.722 -0.2360 0.3960 -0.0034 14661TIP3 H1 5492 2.227 9.840 9.738 -0.3813 -1.7856 -0.0119 14661TIP3 H2 5493 2.126 9.889 9.636 0.7281 -0.5377 -0.5356 14662TIP3 OH2 5494 0.822 4.369 9.012 -0.3661 0.2148 -0.2846 14662TIP3 H1 5495 0.914 4.347 9.024 -0.2986 0.9023 0.6464 14662TIP3 H2 5496 0.791 4.390 9.101 -1.4037 0.0311 -0.5876 14663TIP3 OH2 5497 9.439 4.715 1.258 0.0825 0.4257 -0.4913 14663TIP3 H1 5498 9.406 4.805 1.257 -1.8248 -0.2009 1.0197 14663TIP3 H2 5499 9.464 4.699 1.349 1.2036 -0.3236 -0.9112 14664TIP3 OH2 5500 4.024 1.397 10.046 -0.2834 -0.4387 0.2480 14664TIP3 H1 5501 3.973 1.346 10.110 1.0727 -0.5422 1.2904 14664TIP3 H2 5502 4.106 1.416 10.091 -0.3474 1.8204 -0.5089 14665TIP3 OH2 5503 3.148 3.868 1.575 -0.1255 0.1127 0.3855 14665TIP3 H1 5504 3.104 3.925 1.639 1.1764 -0.2647 1.6624 14665TIP3 H2 5505 3.179 3.794 1.626 2.3485 0.5526 -0.3659 14666TIP3 OH2 5506 5.414 11.566 9.151 0.8835 0.7648 0.5133 14666TIP3 H1 5507 5.490 11.591 9.098 -1.0173 1.7785 -1.9096 14666TIP3 H2 5508 5.433 11.600 9.238 3.0305 1.2883 -0.1042 14667TIP3 OH2 5509 5.407 7.555 9.461 0.0980 -0.4906 -0.1315 14667TIP3 H1 5510 5.470 7.625 9.478 -1.3054 1.1739 -1.4068 14667TIP3 H2 5511 5.357 7.547 9.542 -1.5777 2.0475 -0.8101 14668TIP3 OH2 5512 2.465 5.931 1.941 -0.1627 0.2157 -0.6767 14668TIP3 H1 5513 2.531 5.996 1.965 1.4804 -0.5438 -2.7701 14668TIP3 H2 5514 2.515 5.850 1.931 -1.8993 -1.0193 0.2630 14669TIP3 OH2 5515 9.641 0.379 9.148 -0.1395 -0.2730 -0.3565 14669TIP3 H1 5516 9.667 0.470 9.136 -1.8079 0.4531 1.1160 14669TIP3 H2 5517 9.550 0.376 9.117 -0.8126 -0.9022 1.5460 14670TIP3 OH2 5518 2.805 6.932 8.476 0.0543 0.2381 -0.2011 14670TIP3 H1 5519 2.716 6.943 8.507 0.5263 -0.7117 1.6116 14670TIP3 H2 5520 2.859 6.936 8.555 1.7181 1.6082 -1.3338 14671TIP3 OH2 5521 8.905 1.850 9.467 -0.0188 -0.5902 -0.1392 14671TIP3 H1 5522 8.926 1.942 9.480 -1.2969 -0.2274 -0.5140 14671TIP3 H2 5523 8.982 1.803 9.500 1.3248 0.6364 -1.3834 14672TIP3 OH2 5524 2.425 9.165 10.076 0.1674 -0.0988 -0.2352 14672TIP3 H1 5525 2.491 9.097 10.065 3.3128 2.5249 0.4689 14672TIP3 H2 5526 2.420 9.178 10.171 0.1210 1.0068 -0.3752 14673TIP3 OH2 5527 3.605 0.858 8.227 -0.3961 -0.2077 -0.1320 14673TIP3 H1 5528 3.617 0.836 8.135 -1.0354 2.4431 -0.9465 14673TIP3 H2 5529 3.576 0.776 8.268 3.7573 -2.5862 -1.3319 14674TIP3 OH2 5530 8.723 0.133 0.610 -0.5146 -0.0540 0.2211 14674TIP3 H1 5531 8.731 0.136 0.515 -1.7878 1.5397 0.1136 14674TIP3 H2 5532 8.632 0.160 0.627 -0.1647 0.1732 1.9027 14675TIP3 OH2 5533 10.978 5.322 9.612 0.4323 0.0913 -0.0900 14675TIP3 H1 5534 10.948 5.331 9.702 0.1828 0.1126 -0.1732 14675TIP3 H2 5535 11.015 5.407 9.590 1.1724 -0.1387 0.2333 14676TIP3 OH2 5536 9.834 9.172 8.673 -0.2586 0.5491 0.2251 14676TIP3 H1 5537 9.858 9.082 8.651 0.1323 0.4910 0.8543 14676TIP3 H2 5538 9.910 9.224 8.647 -1.2009 0.9585 -1.8518 14677TIP3 OH2 5539 0.198 9.238 0.903 0.0972 -0.3792 0.2173 14677TIP3 H1 5540 0.244 9.321 0.919 0.6863 -0.1540 -2.1706 14677TIP3 H2 5541 0.107 9.257 0.925 0.4065 0.5766 0.7404 14678TIP3 OH2 5542 0.404 8.852 9.942 0.4411 0.2047 0.2235 14678TIP3 H1 5543 0.361 8.790 9.884 0.4997 0.8687 -0.5415 14678TIP3 H2 5544 0.492 8.817 9.954 0.2652 -0.2031 0.3357 14679TIP3 OH2 5545 11.271 1.660 7.671 -0.0369 -0.1398 0.0965 14679TIP3 H1 5546 11.261 1.725 7.602 0.1225 -1.8725 -1.6232 14679TIP3 H2 5547 11.220 1.585 7.642 0.4885 -1.1389 1.5998 14680TIP3 OH2 5548 10.889 3.071 7.150 0.1473 0.2524 0.3169 14680TIP3 H1 5549 10.795 3.070 7.165 -0.1091 0.7242 -1.0801 14680TIP3 H2 5550 10.913 3.164 7.152 0.2419 0.2866 -1.0564 14681TIP3 OH2 5551 3.091 5.614 0.380 -0.0710 0.6806 0.3449 14681TIP3 H1 5552 3.080 5.611 0.285 -0.4236 0.0323 0.4009 14681TIP3 H2 5553 3.182 5.588 0.395 -0.0718 0.5999 0.2009 14682TIP3 OH2 5554 2.281 5.365 1.417 -0.7522 -0.4011 -0.0810 14682TIP3 H1 5555 2.215 5.370 1.348 -1.4898 -0.8800 0.5764 14682TIP3 H2 5556 2.356 5.321 1.376 -1.8591 -2.3972 -0.0888 14683TIP3 OH2 5557 11.252 9.548 2.842 -0.2695 -0.1869 -0.1603 14683TIP3 H1 5558 11.199 9.482 2.887 0.2835 -0.2495 0.4124 14683TIP3 H2 5559 11.334 9.551 2.892 -0.9079 2.1439 0.8839 14684TIP3 OH2 5560 7.803 3.362 3.526 -0.5844 -0.2719 0.5232 14684TIP3 H1 5561 7.845 3.324 3.602 0.4321 0.0908 0.1592 14684TIP3 H2 5562 7.782 3.287 3.470 -0.3303 -0.4543 0.6708 14685TIP3 OH2 5563 12.135 0.214 7.970 0.2938 0.4019 0.4312 14685TIP3 H1 5564 12.144 0.191 7.878 1.8146 -0.0516 0.6654 14685TIP3 H2 5565 12.041 0.233 7.982 0.4028 2.7948 -1.7256 14686TIP3 OH2 5566 2.853 10.414 1.808 0.3110 0.0227 0.2251 14686TIP3 H1 5567 2.904 10.338 1.835 0.9485 0.1366 -0.6123 14686TIP3 H2 5568 2.917 10.471 1.765 -0.6168 -0.1169 -1.4152 14687TIP3 OH2 5569 11.807 9.718 2.416 -0.1605 0.2442 0.3168 14687TIP3 H1 5570 11.810 9.638 2.468 -2.0955 0.0343 0.1854 14687TIP3 H2 5571 11.843 9.785 2.473 -0.9348 -0.2535 1.4256 14688TIP3 OH2 5572 4.758 3.775 1.548 -0.5605 0.3189 -0.4534 14688TIP3 H1 5573 4.671 3.770 1.509 -1.2101 -2.2833 1.1027 14688TIP3 H2 5574 4.815 3.730 1.485 -0.6833 0.3947 -0.6202 14689TIP3 OH2 5575 3.562 3.450 7.751 0.3075 0.0516 0.7894 14689TIP3 H1 5576 3.598 3.411 7.830 -1.6489 -0.3541 1.5486 14689TIP3 H2 5577 3.615 3.415 7.680 -0.2248 -2.6092 1.6060 14690TIP3 OH2 5578 3.241 2.235 8.723 -0.0605 -0.2021 0.0680 14690TIP3 H1 5579 3.148 2.242 8.702 -0.3618 0.3050 1.4848 14690TIP3 H2 5580 3.272 2.325 8.728 0.5866 -0.3743 -0.6891 14691TIP3 OH2 5581 8.982 8.007 0.774 0.2340 0.2048 0.1842 14691TIP3 H1 5582 8.918 7.991 0.705 -0.0439 1.4851 0.1165 14691TIP3 H2 5583 8.934 7.997 0.856 0.4972 -1.0308 0.2098 14692TIP3 OH2 5584 8.104 5.707 0.653 -0.2132 -0.0176 0.1537 14692TIP3 H1 5585 8.044 5.638 0.682 1.2157 -1.5795 -0.4529 14692TIP3 H2 5586 8.137 5.677 0.569 1.2179 0.9144 0.3415 14693TIP3 OH2 5587 1.553 10.802 3.068 -0.2010 0.3111 -0.0806 14693TIP3 H1 5588 1.603 10.739 3.120 -0.0228 -0.0638 -0.6932 14693TIP3 H2 5589 1.464 10.798 3.104 -0.1527 -0.1690 -0.0128 14694TIP3 OH2 5590 8.446 4.311 3.606 0.5838 -0.6152 -0.0557 14694TIP3 H1 5591 8.380 4.344 3.667 -0.4108 0.5392 -1.6811 14694TIP3 H2 5592 8.514 4.275 3.663 0.4520 1.7795 1.8160 14695TIP3 OH2 5593 4.910 2.272 0.981 0.4984 0.2849 -0.0441 14695TIP3 H1 5594 4.888 2.310 0.896 -0.4568 0.8556 0.4443 14695TIP3 H2 5595 4.826 2.252 1.022 0.9544 -0.7066 0.4626 14696TIP3 OH2 5596 6.889 11.027 0.654 0.2073 0.2199 0.4603 14696TIP3 H1 5597 6.904 11.089 0.582 -1.4793 0.3477 0.1796 14696TIP3 H2 5598 6.902 11.079 0.733 -0.4274 0.7562 0.2256 14697TIP3 OH2 5599 10.078 8.806 2.206 0.4257 0.2317 0.3137 14697TIP3 H1 5600 10.105 8.804 2.114 0.1788 -0.5456 0.2509 14697TIP3 H2 5601 10.024 8.886 2.213 0.1768 0.1252 -0.2972 14698TIP3 OH2 5602 3.740 10.184 0.400 -0.4322 0.0660 0.2270 14698TIP3 H1 5603 3.683 10.182 0.477 -0.5647 -0.7356 0.1170 14698TIP3 H2 5604 3.679 10.189 0.326 -0.5157 -2.8647 -0.0109 14699TIP3 OH2 5605 4.209 10.529 3.815 -0.0158 0.3044 0.1718 14699TIP3 H1 5606 4.215 10.466 3.743 1.2016 0.2559 0.2950 14699TIP3 H2 5607 4.259 10.489 3.886 0.5904 1.3065 0.3277 14700TIP3 OH2 5608 5.747 1.181 1.336 -0.4386 -0.2889 -0.3751 14700TIP3 H1 5609 5.778 1.097 1.369 -1.4114 0.1951 2.0299 14700TIP3 H2 5610 5.655 1.166 1.315 -0.5666 0.0971 -0.1186 14701TIP3 OH2 5611 5.833 6.430 9.574 -0.4750 0.3291 0.0960 14701TIP3 H1 5612 5.754 6.432 9.628 -0.9387 -1.1204 -0.4955 14701TIP3 H2 5613 5.860 6.522 9.569 -2.1540 0.8666 0.2581 14702TIP3 OH2 5614 0.641 6.715 1.715 -0.0627 -0.0862 -0.3810 14702TIP3 H1 5615 0.630 6.801 1.674 0.1595 0.2460 0.2473 14702TIP3 H2 5616 0.614 6.727 1.805 -0.8450 -0.8969 -0.4933 14703TIP3 OH2 5617 5.581 1.611 10.522 -0.5482 -0.1583 -0.1885 14703TIP3 H1 5618 5.675 1.619 10.507 -0.1687 -4.0812 -1.1273 14703TIP3 H2 5619 5.573 1.551 10.596 -2.0908 -2.9730 -2.3965 14704TIP3 OH2 5620 8.337 5.255 1.645 0.3213 0.1523 0.2331 14704TIP3 H1 5621 8.284 5.317 1.595 -1.0321 -0.5076 0.7973 14704TIP3 H2 5622 8.309 5.268 1.736 -0.4744 -1.7147 0.2964 14705TIP3 OH2 5623 4.740 1.883 3.096 0.4177 -0.4307 0.2157 14705TIP3 H1 5624 4.686 1.863 3.020 0.7226 -0.8860 0.1092 14705TIP3 H2 5625 4.814 1.932 3.061 -0.0360 0.3943 0.3946 14706TIP3 OH2 5626 1.707 9.883 8.930 -0.3023 0.0668 -0.3794 14706TIP3 H1 5627 1.770 9.814 8.907 0.6171 0.6766 0.1947 14706TIP3 H2 5628 1.762 9.955 8.961 -1.3276 0.0074 1.8112 14707TIP3 OH2 5629 9.116 5.608 1.579 0.0561 -0.0319 0.4102 14707TIP3 H1 5630 9.054 5.656 1.523 0.0554 -0.3211 0.1563 14707TIP3 H2 5631 9.091 5.516 1.568 3.0039 -0.6388 -2.9140 14708TIP3 OH2 5632 1.778 11.856 8.385 0.2970 0.3778 0.0308 14708TIP3 H1 5633 1.719 11.861 8.310 1.8807 1.4992 -1.2364 14708TIP3 H2 5634 1.837 11.783 8.364 1.3263 1.2781 -0.3158 14709TIP3 OH2 5635 11.049 6.377 1.947 0.2107 -0.0611 0.2515 14709TIP3 H1 5636 11.133 6.372 1.902 0.4137 -0.1710 0.6479 14709TIP3 H2 5637 11.050 6.305 2.009 -0.0155 0.1805 0.5377 14710TIP3 OH2 5638 2.085 8.508 9.609 -0.3121 -0.0202 0.0039 14710TIP3 H1 5639 1.995 8.522 9.640 0.2425 0.8759 1.2921 14710TIP3 H2 5640 2.115 8.596 9.585 0.1199 -0.3638 -0.7378 14711TIP3 OH2 5641 8.322 0.702 9.327 -0.2716 -0.1029 0.3369 14711TIP3 H1 5642 8.367 0.665 9.251 2.0237 1.3095 0.9066 14711TIP3 H2 5643 8.303 0.627 9.383 2.0326 -0.7322 0.3562 14712TIP3 OH2 5644 1.568 2.576 7.611 0.3697 -0.3388 -0.3103 14712TIP3 H1 5645 1.598 2.619 7.691 0.3276 -1.0171 0.0708 14712TIP3 H2 5646 1.570 2.646 7.545 1.5124 -0.0410 0.0093 14713TIP3 OH2 5647 11.995 5.918 9.693 0.1663 0.5148 0.2132 14713TIP3 H1 5648 12.067 5.855 9.690 1.9651 2.3325 1.7860 14713TIP3 H2 5649 11.987 5.942 9.785 -1.7453 1.1987 -0.0701 14714TIP3 OH2 5650 7.018 2.509 10.087 -0.6147 -0.1862 0.0979 14714TIP3 H1 5651 7.014 2.445 10.017 0.3794 -0.6418 0.4405 14714TIP3 H2 5652 6.939 2.492 10.139 -2.2557 1.2337 -1.7649 14715TIP3 OH2 5653 10.530 9.171 1.118 0.0521 0.1669 0.4335 14715TIP3 H1 5654 10.537 9.078 1.098 1.3478 0.2591 0.3745 14715TIP3 H2 5655 10.519 9.174 1.213 -2.5111 -0.1186 0.2099 14716TIP3 OH2 5656 11.225 7.253 1.982 0.5295 0.2156 -0.6133 14716TIP3 H1 5657 11.133 7.227 1.985 0.7725 -0.7730 -1.2098 14716TIP3 H2 5658 11.245 7.283 2.070 -0.3518 0.4171 -0.4747 14717TIP3 OH2 5659 2.937 10.993 9.530 -0.5897 0.2425 0.0205 14717TIP3 H1 5660 2.876 10.919 9.519 0.5952 -0.6720 -0.7003 14717TIP3 H2 5661 2.994 10.966 9.602 0.3813 0.0452 -0.7918 14718TIP3 OH2 5662 2.421 5.744 9.533 0.2840 0.2355 -0.5981 14718TIP3 H1 5663 2.511 5.773 9.545 0.2352 0.2363 -0.2179 14718TIP3 H2 5664 2.399 5.767 9.443 0.6041 0.3982 -0.6327 14719TIP3 OH2 5665 11.201 4.921 8.644 -0.3423 -0.0790 -0.3416 14719TIP3 H1 5666 11.270 4.863 8.679 0.0206 0.7494 0.3379 14719TIP3 H2 5667 11.184 4.886 8.556 1.3525 0.0139 -0.7569 14720TIP3 OH2 5668 7.055 4.971 0.204 0.1517 0.2367 -0.1732 14720TIP3 H1 5669 7.042 4.883 0.170 2.0675 -0.1882 0.0985 14720TIP3 H2 5670 7.027 4.966 0.295 0.2219 -0.0722 -0.1686 14721TIP3 OH2 5671 0.832 1.306 8.565 0.3815 0.2650 0.0394 14721TIP3 H1 5672 0.835 1.332 8.657 -0.2758 -0.7084 0.3531 14721TIP3 H2 5673 0.738 1.301 8.545 0.4428 -1.9186 0.0434 14722TIP3 OH2 5674 8.955 3.499 10.484 0.1322 -0.0681 0.3530 14722TIP3 H1 5675 8.899 3.566 10.444 0.3430 0.8150 1.4747 14722TIP3 H2 5676 9.042 3.518 10.449 -0.1087 -0.9168 -0.7420 14723TIP3 OH2 5677 11.167 4.074 2.129 0.5395 -0.2149 0.1377 14723TIP3 H1 5678 11.206 4.076 2.216 -0.9361 0.4880 0.8314 14723TIP3 H2 5679 11.128 3.986 2.122 0.5652 -0.2340 0.2383 14724TIP3 OH2 5680 10.704 11.189 2.356 -0.1132 -0.1921 0.7479 14724TIP3 H1 5681 10.694 11.095 2.371 -0.2071 -0.6732 -1.9009 14724TIP3 H2 5682 10.627 11.214 2.305 1.8467 0.4034 -2.1380 14725TIP3 OH2 5683 10.789 4.892 0.527 -0.1650 -0.5353 0.0838 14725TIP3 H1 5684 10.733 4.852 0.460 -0.5266 -0.1730 0.1661 14725TIP3 H2 5685 10.829 4.967 0.483 -0.8546 0.0491 0.4316 14726TIP3 OH2 5686 2.038 7.394 10.424 0.3013 -0.6125 0.0864 14726TIP3 H1 5687 2.086 7.385 10.507 0.6107 -1.7049 -0.1946 14726TIP3 H2 5688 2.072 7.324 10.369 -0.1503 -0.1089 -0.8534 14727TIP3 OH2 5689 8.536 2.487 2.306 0.5141 0.1667 0.2615 14727TIP3 H1 5690 8.599 2.511 2.238 0.6975 1.5585 0.8696 14727TIP3 H2 5691 8.515 2.396 2.289 1.5902 0.0971 -0.8369 14728TIP3 OH2 5692 10.010 11.652 2.312 -0.2191 -0.4449 0.1977 14728TIP3 H1 5693 9.943 11.695 2.259 -0.5855 -0.8258 0.3451 14728TIP3 H2 5694 10.090 11.700 2.293 -0.7361 0.7230 0.8569 14729TIP3 OH2 5695 2.727 6.977 10.871 0.2281 0.5531 -0.8668 14729TIP3 H1 5696 2.816 6.947 10.850 0.2742 1.0544 -1.4242 14729TIP3 H2 5697 2.685 6.987 10.785 -0.5213 -0.1228 -0.5885 14730TIP3 OH2 5698 3.856 3.655 10.432 0.6714 -0.0982 0.3451 14730TIP3 H1 5699 3.786 3.671 10.496 -0.4145 -0.0008 -0.8227 14730TIP3 H2 5700 3.823 3.583 10.379 0.7028 1.0054 -1.2462 14731TIP3 OH2 5701 9.851 2.966 3.616 0.7948 -0.3962 0.2326 14731TIP3 H1 5702 9.864 2.875 3.587 0.1106 -0.5177 0.2680 14731TIP3 H2 5703 9.756 2.974 3.623 0.8731 -0.8380 3.7957 14732TIP3 OH2 5704 2.800 7.042 10.289 0.3716 -0.0378 -0.1583 14732TIP3 H1 5705 2.889 7.077 10.276 -0.1853 1.3868 -0.3356 14732TIP3 H2 5706 2.810 6.948 10.280 2.0671 -0.0174 0.9264 14733TIP3 OH2 5707 9.017 5.457 8.564 -0.0864 -0.3616 -0.0011 14733TIP3 H1 5708 8.937 5.410 8.540 0.7769 -2.2835 0.6594 14733TIP3 H2 5709 9.055 5.485 8.481 -1.9573 1.6101 -0.2886 14734TIP3 OH2 5710 3.208 6.893 2.570 0.0040 0.3087 -0.1823 14734TIP3 H1 5711 3.173 6.982 2.582 -1.4139 -0.1492 -0.7716 14734TIP3 H2 5712 3.186 6.847 2.650 0.1533 0.2925 -0.1493 14735TIP3 OH2 5713 10.862 7.977 2.040 -0.1619 -0.0034 -0.3806 14735TIP3 H1 5714 10.885 7.994 2.131 -3.0751 0.9534 0.2662 14735TIP3 H2 5715 10.832 8.061 2.006 0.4648 -0.4395 -2.1454 14736TIP3 OH2 5716 3.068 3.158 8.458 -0.0792 0.2084 -0.0359 14736TIP3 H1 5717 3.158 3.136 8.434 -0.2954 1.0218 -1.7582 14736TIP3 H2 5718 3.021 3.075 8.454 0.4046 -0.0716 -0.0412 14737TIP3 OH2 5719 6.572 9.803 8.158 -0.2376 -0.4759 -0.0857 14737TIP3 H1 5720 6.495 9.842 8.198 -0.5959 -2.5762 1.4592 14737TIP3 H2 5721 6.639 9.872 8.161 -2.5379 2.2802 -3.6727 14738TIP3 OH2 5722 2.884 6.993 0.504 0.1425 0.3954 0.7352 14738TIP3 H1 5723 2.916 7.059 0.566 1.4031 0.3847 0.1068 14738TIP3 H2 5724 2.811 6.951 0.550 -1.3520 2.8679 0.7898 14739TIP3 OH2 5725 3.892 8.477 10.065 -0.3858 -0.2086 0.6456 14739TIP3 H1 5726 3.954 8.546 10.088 0.2239 -0.4340 -0.2534 14739TIP3 H2 5727 3.818 8.490 10.125 -0.2499 1.1720 0.5514 14740TIP3 OH2 5728 5.800 10.349 9.860 -0.2308 -0.2480 0.4294 14740TIP3 H1 5729 5.775 10.350 9.767 -0.3965 0.5239 0.4718 14740TIP3 H2 5730 5.735 10.406 9.902 -0.1001 -0.5213 1.0026 14741TIP3 OH2 5731 9.946 6.291 10.104 -0.2800 0.5277 -0.2013 14741TIP3 H1 5732 10.034 6.327 10.090 0.0359 -0.7170 -1.6442 14741TIP3 H2 5733 9.909 6.284 10.017 -0.8489 -1.3235 0.1545 14742TIP3 OH2 5734 7.544 2.947 3.981 0.0706 0.3265 -0.1154 14742TIP3 H1 5735 7.541 3.041 3.964 2.1140 0.8158 1.7917 14742TIP3 H2 5736 7.551 2.940 4.076 0.2940 -1.7404 -0.2390 14743TIP3 OH2 5737 6.335 0.929 3.732 0.0148 0.0571 -0.1960 14743TIP3 H1 5738 6.417 0.952 3.689 0.3000 -0.5440 0.0222 14743TIP3 H2 5739 6.273 0.915 3.660 0.3902 -0.5719 -0.3983 14744TIP3 OH2 5740 4.689 9.884 1.209 -0.4696 -0.0565 -0.0826 14744TIP3 H1 5741 4.629 9.949 1.246 2.1276 1.4727 1.7369 14744TIP3 H2 5742 4.698 9.909 1.117 -1.7172 0.3608 -0.1098 14745TIP3 OH2 5743 1.765 6.412 2.528 -0.2176 0.0387 0.0420 14745TIP3 H1 5744 1.840 6.353 2.529 0.6989 1.1007 -1.5753 14745TIP3 H2 5745 1.768 6.453 2.441 -1.5080 1.5800 0.6821 14746TIP3 OH2 5746 7.890 5.511 9.539 -0.3521 0.2782 -0.2452 14746TIP3 H1 5747 7.962 5.512 9.602 -1.6697 1.4144 1.3466 14746TIP3 H2 5748 7.893 5.598 9.499 -0.1371 -0.0909 -1.0580 14747TIP3 OH2 5749 6.159 2.383 2.708 0.0547 0.2213 -0.1121 14747TIP3 H1 5750 6.182 2.342 2.625 -2.4801 0.3965 -1.0103 14747TIP3 H2 5751 6.112 2.463 2.684 2.5165 2.3603 1.5859 14748TIP3 OH2 5752 11.462 1.030 10.818 0.3898 0.2113 -0.7203 14748TIP3 H1 5753 11.511 1.012 10.899 0.4185 -0.5094 -0.8954 14748TIP3 H2 5754 11.513 1.097 10.773 1.2587 -0.5859 -0.9374 14749TIP3 OH2 5755 0.056 9.576 1.610 0.5156 0.2945 -0.1359 14749TIP3 H1 5756 12.151 9.631 1.637 -1.9611 -1.8381 -1.9127 14749TIP3 H2 5757 0.090 9.618 1.531 0.2783 0.5965 -0.0789 14750TIP3 OH2 5758 1.160 10.069 8.574 -0.1684 0.1673 -0.5846 14750TIP3 H1 5759 1.249 10.044 8.548 -0.2275 -0.7956 0.0801 14750TIP3 H2 5760 1.103 10.024 8.512 -0.2558 -0.9398 0.2762 14751TIP3 OH2 5761 5.930 1.658 7.804 0.1345 -0.0927 0.4641 14751TIP3 H1 5762 5.959 1.604 7.878 1.4367 -1.1825 -0.7912 14751TIP3 H2 5763 5.834 1.660 7.813 0.3083 0.9345 2.9143 14752TIP3 OH2 5764 3.965 5.767 2.064 0.5914 0.1500 -0.3526 14752TIP3 H1 5765 3.967 5.860 2.041 -0.3392 0.1122 -0.6587 14752TIP3 H2 5766 3.881 5.737 2.030 0.5985 -0.6560 0.3226 14753TIP3 OH2 5767 4.545 12.039 8.502 0.3309 -0.3585 -0.1864 14753TIP3 H1 5768 4.637 12.055 8.525 -0.1952 1.0341 1.0869 14753TIP3 H2 5769 4.529 11.949 8.530 1.1333 -0.4038 0.1592 14754TIP3 OH2 5770 6.851 8.305 7.696 -0.2607 0.0295 -0.0404 14754TIP3 H1 5771 6.885 8.256 7.771 -1.1567 1.1007 1.1223 14754TIP3 H2 5772 6.923 8.363 7.671 0.2590 -0.7685 -0.4173 14755TIP3 OH2 5773 7.129 1.970 3.362 -0.3191 -0.1244 0.6071 14755TIP3 H1 5774 7.137 1.899 3.298 0.4906 1.2047 -0.8221 14755TIP3 H2 5775 7.187 1.943 3.434 1.1113 -0.2800 -0.5499 14756TIP3 OH2 5776 9.137 2.436 2.671 0.5090 -0.0701 0.1220 14756TIP3 H1 5777 9.090 2.449 2.588 -1.1712 -0.6259 0.9484 14756TIP3 H2 5778 9.199 2.509 2.675 0.5073 0.0645 -1.5350 14757TIP3 OH2 5779 8.297 0.079 2.890 -0.2302 0.3128 -0.5345 14757TIP3 H1 5780 8.320 0.112 2.977 1.7406 0.7094 -1.1568 14757TIP3 H2 5781 8.232 0.011 2.907 0.2044 0.2825 1.2622 14758TIP3 OH2 5782 1.235 8.135 9.461 0.1548 0.0676 0.0521 14758TIP3 H1 5783 1.318 8.147 9.508 -0.0212 -0.6886 0.5659 14758TIP3 H2 5784 1.213 8.043 9.474 -0.3496 0.0627 -0.7841 14759TIP3 OH2 5785 9.364 3.421 1.257 -0.1956 -0.0462 -0.0717 14759TIP3 H1 5786 9.318 3.484 1.202 -1.4677 -0.6017 0.3110 14759TIP3 H2 5787 9.323 3.337 1.236 1.3779 -0.7561 -0.4851 14760TIP3 OH2 5788 6.184 10.661 8.021 -0.3490 -0.4254 0.1585 14760TIP3 H1 5789 6.194 10.729 7.955 1.2463 0.4653 1.2767 14760TIP3 H2 5790 6.259 10.603 8.008 1.2207 0.9346 2.4687 14761TIP3 OH2 5791 9.609 9.686 0.779 0.1517 -0.0901 -0.3354 14761TIP3 H1 5792 9.646 9.766 0.743 -0.7550 0.8496 0.7534 14761TIP3 H2 5793 9.571 9.641 0.703 -1.6493 1.8047 -0.6504 14762TIP3 OH2 5794 0.852 6.024 8.808 -0.1485 -0.8892 0.5774 14762TIP3 H1 5795 0.760 6.048 8.818 -0.5576 -0.8814 -2.2479 14762TIP3 H2 5796 0.894 6.055 8.888 -1.8170 3.3019 0.1116 14763TIP3 OH2 5797 1.627 1.380 2.132 0.2339 0.0093 -0.4153 14763TIP3 H1 5798 1.594 1.363 2.220 -0.9880 -0.2909 -0.9054 14763TIP3 H2 5799 1.647 1.293 2.097 -0.5671 0.0059 -0.8958 14764TIP3 OH2 5800 5.601 1.044 3.722 -0.2570 0.5453 -0.6969 14764TIP3 H1 5801 5.610 0.990 3.644 -0.2129 -0.6743 0.1204 14764TIP3 H2 5802 5.548 0.992 3.781 0.5122 1.0229 0.4553 14765TIP3 OH2 5803 9.024 3.414 4.289 -0.5782 -0.4111 -0.3442 14765TIP3 H1 5804 8.943 3.405 4.239 -1.9868 -0.3912 1.7828 14765TIP3 H2 5805 8.999 3.390 4.378 1.7805 -0.3931 0.3731 14766TIP3 OH2 5806 11.192 5.503 0.458 -0.5446 0.1300 0.0580 14766TIP3 H1 5807 11.168 5.412 0.474 0.1444 -0.0836 -0.0748 14766TIP3 H2 5808 11.171 5.519 0.366 0.1515 -0.1758 -0.1666 14767TIP3 OH2 5809 7.649 12.061 0.808 -0.2486 0.1255 -0.4593 14767TIP3 H1 5810 7.637 11.975 0.849 0.9690 -0.1923 -0.7352 14767TIP3 H2 5811 7.564 12.104 0.818 -1.2309 -1.5075 -1.2767 14768TIP3 OH2 5812 4.377 8.551 0.250 0.0208 -0.1814 0.6630 14768TIP3 H1 5813 4.388 8.596 0.334 2.4072 1.1306 -0.2392 14768TIP3 H2 5814 4.380 8.458 0.272 -3.8685 -0.0950 2.4526 14769TIP3 OH2 5815 10.661 5.584 1.535 0.4238 -0.1236 0.0831 14769TIP3 H1 5816 10.718 5.507 1.540 0.0170 -0.5165 -1.0579 14769TIP3 H2 5817 10.578 5.551 1.500 -1.5551 -0.0841 4.1306 14770TIP3 OH2 5818 6.135 2.519 8.503 -0.3296 0.3718 -0.1220 14770TIP3 H1 5819 6.153 2.425 8.508 0.4163 0.4308 -1.4436 14770TIP3 H2 5820 6.215 2.558 8.469 -1.2571 1.2489 -1.3968 14771TIP3 OH2 5821 3.618 3.850 2.805 -0.2511 0.0944 -0.3161 14771TIP3 H1 5822 3.652 3.925 2.852 -0.8610 -0.6617 1.4133 14771TIP3 H2 5823 3.528 3.840 2.836 0.4298 -2.5539 1.1290 14772TIP3 OH2 5824 10.362 5.871 2.577 -0.0057 -0.2350 0.0068 14772TIP3 H1 5825 10.267 5.859 2.566 0.0567 -1.2308 0.4341 14772TIP3 H2 5826 10.369 5.951 2.630 -0.5912 -0.0061 -0.2435 14773TIP3 OH2 5827 3.949 4.477 0.960 -0.1344 0.5029 0.5345 14773TIP3 H1 5828 4.012 4.415 0.922 1.2143 0.5660 2.5617 14773TIP3 H2 5829 3.949 4.458 1.053 -0.7104 2.6636 1.0333 14774TIP3 OH2 5830 4.120 7.252 2.280 -0.1854 0.6527 -0.0531 14774TIP3 H1 5831 4.169 7.221 2.356 -0.6779 0.5030 0.2082 14774TIP3 H2 5832 4.067 7.324 2.312 -1.5524 -0.3879 0.1218 14775TIP3 OH2 5833 11.498 11.653 6.799 0.5253 0.4025 -0.2260 14775TIP3 H1 5834 11.416 11.660 6.752 -0.0954 0.5535 0.8371 14775TIP3 H2 5835 11.488 11.576 6.855 0.2979 1.5252 1.3599 14776TIP3 OH2 5836 2.778 1.292 9.860 -0.3782 0.2674 -0.3825 14776TIP3 H1 5837 2.739 1.294 9.772 -0.4881 0.2655 -0.3338 14776TIP3 H2 5838 2.826 1.209 9.863 2.7064 1.8032 -1.7807 14777TIP3 OH2 5839 10.517 10.753 1.211 -0.2984 -0.2113 0.0679 14777TIP3 H1 5840 10.475 10.756 1.298 -0.7974 0.1526 -0.1808 14777TIP3 H2 5841 10.477 10.826 1.163 0.5951 0.1130 -0.1930 14778TIP3 OH2 5842 8.434 6.863 8.480 0.0294 0.3767 0.0994 14778TIP3 H1 5843 8.434 6.767 8.485 1.7825 0.1443 -2.2993 14778TIP3 H2 5844 8.487 6.892 8.554 0.3261 -0.5772 0.2726 14779TIP3 OH2 5845 4.898 7.862 8.781 -0.8871 -0.5108 -0.0981 14779TIP3 H1 5846 4.826 7.826 8.832 -1.1592 0.8761 0.5443 14779TIP3 H2 5847 4.955 7.905 8.845 0.3377 -1.2598 -0.6345 14780TIP3 OH2 5848 1.072 9.998 3.734 -0.5557 0.0084 -0.3518 14780TIP3 H1 5849 1.143 9.982 3.796 -0.1016 1.0313 -0.5947 14780TIP3 H2 5850 1.051 10.091 3.745 -1.0861 -0.0139 -1.0933 14781TIP3 OH2 5851 1.883 3.266 8.226 -0.0530 -0.0326 -0.5066 14781TIP3 H1 5852 1.788 3.281 8.219 0.2413 2.5400 0.0288 14781TIP3 H2 5853 1.892 3.206 8.300 -1.2633 -0.3805 -0.6175 14782TIP3 OH2 5854 4.114 9.057 9.457 -0.0744 -0.4005 -0.3469 14782TIP3 H1 5855 4.066 9.087 9.380 4.3620 0.5657 -3.1382 14782TIP3 H2 5856 4.173 8.990 9.422 0.0348 -2.2108 2.9570 14783TIP3 OH2 5857 9.652 10.669 0.179 0.4209 -0.1046 -0.4945 14783TIP3 H1 5858 9.683 10.759 0.192 1.5884 -0.6915 1.0475 14783TIP3 H2 5859 9.639 10.662 0.084 -0.0186 1.7794 -0.6134 14784TIP3 OH2 5860 5.604 0.806 3.519 -0.7736 -0.3890 0.2234 14784TIP3 H1 5861 5.563 0.886 3.486 -1.5315 -0.2721 1.3812 14784TIP3 H2 5862 5.662 0.778 3.448 -2.0096 0.0641 -1.0225 14785TIP3 OH2 5863 11.842 7.967 10.315 -0.0741 0.1969 -0.3896 14785TIP3 H1 5864 11.797 7.954 10.231 -0.5863 0.4391 -0.1606 14785TIP3 H2 5865 11.781 8.021 10.366 -1.5972 -3.0790 1.6010 14786TIP3 OH2 5866 6.432 6.614 2.915 0.1995 0.3300 -0.4015 14786TIP3 H1 5867 6.474 6.669 2.981 -0.0672 -0.3332 0.3364 14786TIP3 H2 5868 6.497 6.607 2.845 0.1617 1.7318 -0.6026 14787TIP3 OH2 5869 7.963 9.773 8.373 0.1237 -0.2344 -0.3236 14787TIP3 H1 5870 7.989 9.740 8.287 0.8551 -0.5110 -0.0009 14787TIP3 H2 5871 7.896 9.710 8.404 -1.1219 0.5941 -1.2394 14788TIP3 OH2 5872 5.394 2.498 0.106 -0.5048 0.1223 0.3045 14788TIP3 H1 5873 5.331 2.508 0.034 0.0351 -0.3191 -0.2486 14788TIP3 H2 5874 5.425 2.408 0.098 -0.1166 0.2032 0.8287 14789TIP3 OH2 5875 6.763 10.516 9.359 0.2736 -0.2536 0.0432 14789TIP3 H1 5876 6.680 10.480 9.328 1.0194 -1.6634 -0.4370 14789TIP3 H2 5877 6.741 10.561 9.440 -0.9989 -0.3896 -0.2087 14790TIP3 OH2 5878 1.528 2.766 7.883 -0.1216 -1.1777 0.1399 14790TIP3 H1 5879 1.476 2.754 7.962 -0.4468 -0.5901 0.0202 14790TIP3 H2 5880 1.464 2.776 7.813 0.1655 -1.7520 -0.2107 14791TIP3 OH2 5881 11.928 5.310 10.126 -0.1571 -0.0548 -0.1234 14791TIP3 H1 5882 11.924 5.214 10.127 2.6174 -0.3180 -2.2020 14791TIP3 H2 5883 12.004 5.331 10.180 0.5166 0.7832 -1.3427 14792TIP3 OH2 5884 11.755 3.573 10.640 -0.5550 -0.1148 0.0904 14792TIP3 H1 5885 11.781 3.657 10.603 -0.7495 -0.7364 -1.5752 14792TIP3 H2 5886 11.838 3.527 10.655 -0.4806 0.0470 0.1713 14793TIP3 OH2 5887 9.744 5.809 7.506 -0.4669 0.5543 -0.0894 14793TIP3 H1 5888 9.718 5.728 7.462 -0.2330 0.3215 0.1979 14793TIP3 H2 5889 9.769 5.868 7.435 -1.6602 0.7508 -0.3741 14794TIP3 OH2 5890 7.820 3.680 2.831 0.7054 0.8727 0.0587 14794TIP3 H1 5891 7.915 3.668 2.832 0.8124 1.6708 0.0974 14794TIP3 H2 5892 7.797 3.696 2.922 0.1925 -1.6621 0.4567 14795TIP3 OH2 5893 11.793 8.639 8.358 0.1536 -0.8353 0.4030 14795TIP3 H1 5894 11.765 8.664 8.446 0.5350 -1.9972 0.8723 14795TIP3 H2 5895 11.712 8.617 8.311 0.0069 -0.8918 0.6833 14796TIP3 OH2 5896 0.524 8.376 0.524 0.6132 0.0729 -0.2431 14796TIP3 H1 5897 0.601 8.338 0.482 1.4273 0.6137 0.7151 14796TIP3 H2 5898 0.463 8.392 0.452 1.5750 0.0682 -1.0816 14797TIP3 OH2 5899 6.154 0.604 9.789 -0.3635 -0.3365 0.2630 14797TIP3 H1 5900 6.101 0.667 9.739 1.2622 0.7135 -0.2127 14797TIP3 H2 5901 6.108 0.521 9.778 -0.9283 0.1676 -1.6514 14798TIP3 OH2 5902 3.603 3.122 3.077 0.1718 0.0240 -0.1292 14798TIP3 H1 5903 3.650 3.129 3.160 1.9044 0.6825 -1.1177 14798TIP3 H2 5904 3.633 3.196 3.025 -1.0256 -0.2592 -1.3024 14799TIP3 OH2 5905 10.763 8.290 7.771 -0.4669 0.0440 -0.3686 14799TIP3 H1 5906 10.827 8.263 7.705 -0.2827 1.0251 -0.6139 14799TIP3 H2 5907 10.728 8.208 7.806 1.8126 -0.5797 0.6458 14800TIP3 OH2 5908 3.476 5.066 9.992 0.6055 -0.1423 0.0467 14800TIP3 H1 5909 3.550 5.086 10.050 0.1063 -0.5769 0.8624 14800TIP3 H2 5910 3.460 5.147 9.945 1.2470 0.1244 0.2754 14801TIP3 OH2 5911 1.777 6.448 9.287 0.4410 0.1051 0.6109 14801TIP3 H1 5912 1.734 6.409 9.363 2.1310 -0.6445 1.2196 14801TIP3 H2 5913 1.832 6.378 9.252 1.4270 1.1125 0.0788 14802TIP3 OH2 5914 2.605 6.089 9.816 -0.0349 0.4383 -0.5125 14802TIP3 H1 5915 2.667 6.032 9.771 -0.7762 -0.2468 -0.6977 14802TIP3 H2 5916 2.629 6.084 9.909 -0.3230 -0.4868 -0.4802 14803TIP3 OH2 5917 9.434 0.287 9.994 -0.3871 0.0993 0.4422 14803TIP3 H1 5918 9.373 0.345 10.039 0.7207 1.5199 0.1777 14803TIP3 H2 5919 9.408 0.293 9.902 1.2530 2.2434 0.0304 14804TIP3 OH2 5920 11.804 11.373 10.184 0.3412 -0.0335 -0.1335 14804TIP3 H1 5921 11.722 11.404 10.224 0.5433 1.9019 -1.1001 14804TIP3 H2 5922 11.872 11.427 10.223 1.1156 -1.2572 0.2514 14805TIP3 OH2 5923 6.994 9.525 9.195 -0.2109 0.1181 -0.2794 14805TIP3 H1 5924 7.084 9.513 9.165 0.7604 -1.8802 2.9158 14805TIP3 H2 5925 6.960 9.436 9.202 -2.1579 0.8062 -0.5588 14806TIP3 OH2 5926 2.763 7.774 8.199 -0.0990 0.1452 -0.2038 14806TIP3 H1 5927 2.722 7.850 8.240 -0.1180 0.5398 -0.9434 14806TIP3 H2 5928 2.848 7.805 8.168 -0.1124 -0.1212 -0.5225 14807TIP3 OH2 5929 2.345 4.327 0.362 0.0630 0.0168 0.0452 14807TIP3 H1 5930 2.437 4.329 0.336 0.3620 0.6584 1.0716 14807TIP3 H2 5931 2.343 4.372 0.447 -1.0042 -1.0633 0.6292 14808TIP3 OH2 5932 6.436 4.106 10.771 0.4711 -0.4991 -0.6503 14808TIP3 H1 5933 6.511 4.160 10.796 -0.0839 -0.3893 0.8696 14808TIP3 H2 5934 6.399 4.150 10.694 1.3508 0.0244 -0.7797 14809TIP3 OH2 5935 6.431 8.899 9.033 -0.0095 -0.1842 0.3222 14809TIP3 H1 5936 6.424 8.804 9.039 -0.6915 -0.1878 -0.4103 14809TIP3 H2 5937 6.433 8.929 9.125 2.4347 -1.0253 0.6001 14810TIP3 OH2 5938 3.733 1.070 10.971 0.8718 -0.1330 0.0528 14810TIP3 H1 5939 3.743 1.144 10.912 1.0480 1.8553 2.4269 14810TIP3 H2 5940 3.800 1.008 10.944 1.3068 0.9375 -1.4400 14811TIP3 OH2 5941 4.679 1.179 9.498 -0.4894 -0.0245 0.0050 14811TIP3 H1 5942 4.698 1.126 9.421 0.3778 -0.0703 0.2337 14811TIP3 H2 5943 4.585 1.195 9.494 -0.3911 0.4202 -1.3530 14812TIP3 OH2 5944 2.781 0.958 3.170 -0.3044 0.7024 0.0370 14812TIP3 H1 5945 2.757 0.987 3.258 -2.2848 -0.8333 0.0646 14812TIP3 H2 5946 2.736 0.874 3.158 1.3964 -0.0559 -1.7721 14813TIP3 OH2 5947 6.017 2.107 0.690 -0.2916 -0.0144 -0.2021 14813TIP3 H1 5948 5.935 2.059 0.699 0.5856 -1.2366 3.0008 14813TIP3 H2 5949 5.992 2.199 0.689 -1.7618 -0.4045 -0.6229 14814TIP3 OH2 5950 11.538 11.290 2.764 -0.0569 -0.4586 0.7040 14814TIP3 H1 5951 11.456 11.253 2.730 0.6070 0.0434 -1.6179 14814TIP3 H2 5952 11.543 11.377 2.724 1.0277 0.0201 1.8174 14815TIP3 OH2 5953 8.052 4.582 8.406 -0.4971 0.0261 -0.4380 14815TIP3 H1 5954 8.089 4.647 8.345 -1.2398 2.0242 1.1279 14815TIP3 H2 5955 7.990 4.532 8.353 0.2782 0.4104 -1.7564 14816TIP3 OH2 5956 4.612 7.301 9.960 0.2914 -0.6545 0.6005 14816TIP3 H1 5957 4.683 7.279 10.021 0.7398 -1.3762 -0.1544 14816TIP3 H2 5958 4.557 7.222 9.958 -1.3374 0.3488 2.2023 14817TIP3 OH2 5959 2.010 0.939 0.460 0.8882 -0.0904 -0.2066 14817TIP3 H1 5960 1.926 0.932 0.507 0.8240 -0.3365 -0.3602 14817TIP3 H2 5961 2.027 0.851 0.428 0.3121 0.3188 -1.7228 14818TIP3 OH2 5962 5.839 5.694 8.843 0.0351 -0.7747 0.2070 14818TIP3 H1 5963 5.792 5.770 8.810 1.3004 -0.0152 0.1308 14818TIP3 H2 5964 5.826 5.627 8.776 -0.1737 -0.2816 -0.2550 14819TIP3 OH2 5965 7.204 6.791 0.036 0.3073 -0.3920 -0.0415 14819TIP3 H1 5966 7.204 6.887 0.031 0.2161 -0.3929 -0.0580 14819TIP3 H2 5967 7.117 6.769 0.068 0.5574 -0.4377 0.6167 14820TIP3 OH2 5968 1.282 7.142 9.679 0.2197 0.3625 0.1846 14820TIP3 H1 5969 1.320 7.171 9.596 -0.3947 -0.0819 -0.2605 14820TIP3 H2 5970 1.267 7.223 9.728 2.1435 0.5286 0.5720 14821TIP3 OH2 5971 7.231 2.559 9.866 0.9892 -0.3435 0.4481 14821TIP3 H1 5972 7.158 2.537 9.924 0.3852 -1.0761 -0.5764 14821TIP3 H2 5973 7.190 2.589 9.785 1.7863 -1.6817 -0.4976 14822TIP3 OH2 5974 11.421 7.589 9.169 0.5468 0.2326 0.2662 14822TIP3 H1 5975 11.489 7.629 9.223 -0.3518 0.1504 1.4961 14822TIP3 H2 5976 11.373 7.662 9.132 0.5442 0.2933 0.3885 14823TIP3 OH2 5977 11.387 6.301 3.053 -0.6754 -0.4892 -0.3527 14823TIP3 H1 5978 11.451 6.370 3.037 0.0833 -1.1815 -0.3587 14823TIP3 H2 5979 11.306 6.348 3.074 0.3626 0.4418 1.9169 14824TIP3 OH2 5980 2.277 1.248 4.006 0.0831 0.1646 -0.3200 14824TIP3 H1 5981 2.302 1.339 4.019 0.2691 0.0841 -0.1122 14824TIP3 H2 5982 2.211 1.231 4.073 -1.2087 0.6379 -1.4291 14825TIP3 OH2 5983 2.937 6.666 0.563 0.9236 0.7183 -0.0726 14825TIP3 H1 5984 2.873 6.705 0.504 0.4041 0.5729 0.3965 14825TIP3 H2 5985 3.004 6.629 0.504 -1.2419 -2.4392 -0.7999 14826TIP3 OH2 5986 4.958 10.533 3.413 -0.0355 -0.1172 0.0834 14826TIP3 H1 5987 4.873 10.511 3.451 0.5676 -1.2283 0.8610 14826TIP3 H2 5988 4.961 10.485 3.330 0.9505 -2.4958 1.4043 14827TIP3 OH2 5989 8.861 2.902 7.623 -0.2907 -0.3457 0.8775 14827TIP3 H1 5990 8.941 2.948 7.648 -1.2208 1.0387 1.4560 14827TIP3 H2 5991 8.824 2.956 7.552 1.8404 -3.6850 -3.2361 14828TIP3 OH2 5992 11.595 11.397 9.407 0.2964 0.2392 0.1527 14828TIP3 H1 5993 11.594 11.326 9.471 1.2612 0.5778 0.5594 14828TIP3 H2 5994 11.505 11.432 9.410 -0.3821 -1.3501 -0.5294 14829TIP3 OH2 5995 7.250 8.932 1.077 -0.4550 0.5300 0.0580 14829TIP3 H1 5996 7.230 8.968 1.163 -0.0006 -0.5938 0.6685 14829TIP3 H2 5997 7.294 9.003 1.030 -0.3014 1.0191 0.9210 14830TIP3 OH2 5998 4.594 4.263 10.609 -0.7030 0.0775 0.6423 14830TIP3 H1 5999 4.522 4.227 10.662 0.5690 -1.3728 1.4486 14830TIP3 H2 6000 4.672 4.251 10.662 0.3557 0.3287 -0.7878 14831TIP3 OH2 6001 1.240 4.687 1.670 -0.1290 -0.5266 0.3021 14831TIP3 H1 6002 1.326 4.729 1.664 -0.2275 -0.1404 1.4314 14831TIP3 H2 6003 1.242 4.620 1.602 0.1573 1.0574 -1.3311 14832TIP3 OH2 6004 5.027 11.319 2.620 0.1130 0.2449 -0.0458 14832TIP3 H1 6005 5.100 11.361 2.665 -0.1409 -1.5254 2.1812 14832TIP3 H2 6006 4.952 11.377 2.638 0.0534 -0.3255 1.8087 14833TIP3 OH2 6007 9.418 1.973 10.675 0.3323 -0.0679 0.1097 14833TIP3 H1 6008 9.366 1.908 10.628 -0.4978 -1.8030 3.1705 14833TIP3 H2 6009 9.373 2.056 10.659 -2.0853 -1.1706 0.7897 14834TIP3 OH2 6010 6.409 3.028 10.305 0.1329 0.4303 -0.4282 14834TIP3 H1 6011 6.351 2.956 10.331 1.8406 -1.0416 -0.4895 14834TIP3 H2 6012 6.361 3.073 10.235 -0.8053 -0.9452 -0.7158 14835TIP3 OH2 6013 3.515 9.469 2.276 0.3334 -0.4446 -0.1067 14835TIP3 H1 6014 3.516 9.436 2.186 -1.7293 2.6227 -1.4300 14835TIP3 H2 6015 3.422 9.482 2.296 0.8098 0.0254 2.0505 14836TIP3 OH2 6016 5.584 11.869 2.921 -0.1477 -0.0853 -0.0646 14836TIP3 H1 6017 5.580 11.931 2.848 -0.3488 0.1160 0.1156 14836TIP3 H2 6018 5.530 11.909 2.990 -0.8569 -0.7959 -0.1940 14837TIP3 OH2 6019 0.095 1.366 8.587 -0.3107 -0.4701 0.6642 14837TIP3 H1 6020 0.029 1.415 8.637 1.1321 0.2075 2.0018 14837TIP3 H2 6021 0.071 1.274 8.600 -1.2618 -0.2333 0.7101 14838TIP3 OH2 6022 5.795 11.043 10.045 -0.2103 -0.0823 0.1164 14838TIP3 H1 6023 5.848 10.975 10.087 -1.9448 -0.1139 2.4459 14838TIP3 H2 6024 5.786 11.111 10.112 -3.6401 -0.3943 0.1321 14839TIP3 OH2 6025 6.380 6.744 8.514 1.0904 0.6578 -0.0478 14839TIP3 H1 6026 6.303 6.687 8.516 2.1390 -0.7950 1.6933 14839TIP3 H2 6027 6.452 6.687 8.487 2.0374 1.3486 0.9406 14840TIP3 OH2 6028 8.544 2.411 1.451 0.3132 -0.1247 -0.4717 14840TIP3 H1 6029 8.503 2.417 1.365 0.4637 0.6173 -0.5060 14840TIP3 H2 6030 8.637 2.425 1.434 0.4085 -0.4770 -0.2432 14841TIP3 OH2 6031 6.497 6.501 8.710 -0.6952 0.1867 -0.0355 14841TIP3 H1 6032 6.574 6.495 8.767 -1.4027 0.9966 1.0455 14841TIP3 H2 6033 6.532 6.491 8.622 0.4703 -0.8447 0.5023 14842TIP3 OH2 6034 6.257 0.349 2.797 -0.5025 -0.0685 0.2437 14842TIP3 H1 6035 6.269 0.268 2.846 1.6728 -0.2434 -0.4630 14842TIP3 H2 6036 6.318 0.341 2.723 -1.7014 1.3575 -0.9672 14843TIP3 OH2 6037 1.360 1.951 8.233 1.0126 0.0221 0.1512 14843TIP3 H1 6038 1.357 1.982 8.143 0.7501 -1.5445 -0.4008 14843TIP3 H2 6039 1.359 2.031 8.286 -0.6919 0.9312 -1.1834 14844TIP3 OH2 6040 8.150 5.948 9.719 -0.3134 0.0572 0.1028 14844TIP3 H1 6041 8.233 5.953 9.767 0.8996 -2.9146 -1.4359 14844TIP3 H2 6042 8.101 5.880 9.764 -1.7539 1.3791 0.6267 14845TIP3 OH2 6043 1.051 1.243 7.449 0.4125 0.1882 -0.1659 14845TIP3 H1 6044 1.097 1.159 7.451 -0.4262 -0.3286 -1.2359 14845TIP3 H2 6045 1.119 1.309 7.460 1.0935 -0.6302 0.6196 14846TIP3 OH2 6046 10.886 11.015 1.930 -0.1717 0.3884 -0.4629 14846TIP3 H1 6047 10.907 10.933 1.887 0.8145 -1.4260 3.1130 14846TIP3 H2 6048 10.814 10.993 1.990 2.1578 1.1289 2.9061 14847TIP3 OH2 6049 1.401 8.002 8.538 0.1839 0.2869 0.6262 14847TIP3 H1 6050 1.432 7.938 8.474 -0.2112 0.5110 0.2018 14847TIP3 H2 6051 1.473 8.011 8.600 -0.3763 -1.8766 1.7111 14848TIP3 OH2 6052 11.551 7.048 8.994 0.4259 0.2197 1.1839 14848TIP3 H1 6053 11.496 7.125 8.984 0.6160 0.2006 -0.1412 14848TIP3 H2 6054 11.641 7.080 8.985 0.4924 -0.1919 0.2023 14849TIP3 OH2 6055 8.335 5.540 0.895 -0.3314 -0.6666 0.1872 14849TIP3 H1 6056 8.386 5.470 0.935 3.0293 1.0469 -0.7609 14849TIP3 H2 6057 8.371 5.621 0.932 0.1767 0.7995 -3.0947 14850TIP3 OH2 6058 5.808 6.772 9.858 0.2354 -0.5550 -0.8219 14850TIP3 H1 6059 5.880 6.785 9.797 1.2299 2.6747 0.7690 14850TIP3 H2 6060 5.827 6.689 9.901 1.5278 -1.0653 -2.2862 14851TIP3 OH2 6061 6.975 8.647 9.478 0.3436 0.2166 0.0920 14851TIP3 H1 6062 6.943 8.602 9.556 1.2766 1.0488 0.9864 14851TIP3 H2 6063 6.943 8.594 9.405 1.1011 -1.6940 1.0794 14852TIP3 OH2 6064 7.479 5.075 9.364 0.1717 0.3071 0.3004 14852TIP3 H1 6065 7.477 5.170 9.355 -0.4517 0.2902 0.2378 14852TIP3 H2 6066 7.465 5.058 9.457 -0.3468 0.2570 0.2134 14853TIP3 OH2 6067 1.962 9.125 2.289 0.1331 -0.0794 0.1158 14853TIP3 H1 6068 1.939 9.079 2.208 -0.7602 1.8962 -0.8188 14853TIP3 H2 6069 2.002 9.206 2.260 1.0818 0.0544 1.6998 14854TIP3 OH2 6070 8.946 10.367 1.606 0.1545 -0.1000 -0.2148 14854TIP3 H1 6071 8.853 10.386 1.615 -0.0982 -1.7651 0.9841 14854TIP3 H2 6072 8.953 10.318 1.524 -0.0474 -0.2064 -0.1671 14855TIP3 OH2 6073 0.848 9.542 2.403 -0.3975 -0.6030 -0.2729 14855TIP3 H1 6074 0.772 9.498 2.367 0.7930 -2.8079 -0.2653 14855TIP3 H2 6075 0.874 9.605 2.336 -1.0924 -1.1903 -1.1079 14856TIP3 OH2 6076 7.305 6.344 2.093 -0.3896 0.1836 -0.4287 14856TIP3 H1 6077 7.258 6.265 2.066 -1.1299 1.0863 -1.8863 14856TIP3 H2 6078 7.396 6.327 2.068 -0.4570 -0.3823 -0.3035 14857TIP3 OH2 6079 6.726 3.859 9.622 -0.4370 -0.1845 0.2506 14857TIP3 H1 6080 6.777 3.934 9.592 0.4054 -0.9965 -0.3857 14857TIP3 H2 6081 6.685 3.889 9.703 -1.7015 1.6176 -0.9662 14858TIP3 OH2 6082 7.395 2.024 8.436 -0.1977 -0.4182 0.4471 14858TIP3 H1 6083 7.382 1.930 8.446 0.9438 -0.6180 0.0864 14858TIP3 H2 6084 7.483 2.034 8.401 -0.5944 0.7526 -0.2906 14859TIP3 OH2 6085 8.168 7.100 2.982 -0.2273 -0.1039 0.3679 14859TIP3 H1 6086 8.249 7.049 2.981 -1.0698 -1.4786 -0.0087 14859TIP3 H2 6087 8.114 7.061 2.913 -0.1739 2.5516 -1.3390 14860TIP3 OH2 6088 7.464 10.343 2.413 0.0541 -0.0487 -0.0657 14860TIP3 H1 6089 7.500 10.258 2.389 2.6227 -0.2616 3.6298 14860TIP3 H2 6090 7.409 10.325 2.489 1.2923 1.6045 1.2991 14861TIP3 OH2 6091 6.506 7.680 2.533 0.2749 0.2697 -0.5099 14861TIP3 H1 6092 6.434 7.738 2.559 1.1051 0.9271 0.3959 14861TIP3 H2 6093 6.492 7.600 2.584 -0.6493 -0.2019 -1.4682 14862TIP3 OH2 6094 8.264 3.047 7.967 0.0313 0.7051 0.2822 14862TIP3 H1 6095 8.313 2.996 7.902 1.3612 0.3513 1.5204 14862TIP3 H2 6096 8.217 3.113 7.915 -0.3010 -0.6258 -1.1839 14863TIP3 OH2 6097 10.098 3.910 1.977 0.2613 -0.1753 0.3924 14863TIP3 H1 6098 10.024 3.853 1.997 -0.4655 0.4936 -0.2833 14863TIP3 H2 6099 10.080 3.991 2.025 1.9067 -0.8792 2.3503 14864TIP3 OH2 6100 11.109 2.266 10.285 -0.0689 0.2063 0.2806 14864TIP3 H1 6101 11.098 2.354 10.319 1.0315 -0.2641 1.9927 14864TIP3 H2 6102 11.201 2.246 10.299 -0.1486 -0.9883 -0.6862 14865TIP3 OH2 6103 2.077 4.111 2.210 -0.4704 0.5521 -0.5186 14865TIP3 H1 6104 2.084 4.168 2.134 1.6306 0.2913 -0.5821 14865TIP3 H2 6105 2.168 4.087 2.230 -0.8676 1.1026 2.4175 14866TIP3 OH2 6106 8.921 1.837 2.944 -0.9875 -0.8202 0.0904 14866TIP3 H1 6107 8.919 1.816 3.038 0.2044 1.1080 0.5945 14866TIP3 H2 6108 9.014 1.836 2.922 -1.1076 0.8043 -0.5643 14867TIP3 OH2 6109 7.529 7.234 2.107 0.2928 -0.6136 0.3120 14867TIP3 H1 6110 7.461 7.278 2.057 -0.9539 -1.1287 1.4876 14867TIP3 H2 6111 7.548 7.155 2.058 -0.1079 -0.5689 0.0820 14868TIP3 OH2 6112 1.944 0.527 8.515 -0.3835 0.1657 0.3319 14868TIP3 H1 6113 2.028 0.544 8.471 0.0526 0.0418 1.1023 14868TIP3 H2 6114 1.879 0.541 8.447 0.2042 1.1358 -0.0560 14869TIP3 OH2 6115 6.167 9.518 2.925 0.1947 0.2948 -0.0254 14869TIP3 H1 6116 6.131 9.474 3.002 -0.3636 -0.2439 -0.5838 14869TIP3 H2 6117 6.184 9.607 2.955 1.3199 -0.2769 1.1140 14870TIP3 OH2 6118 3.494 3.141 0.888 -0.4888 -0.1106 -0.1693 14870TIP3 H1 6119 3.548 3.070 0.921 0.0881 -0.6643 -2.2229 14870TIP3 H2 6120 3.463 3.111 0.803 -1.9694 1.2451 -0.1636 14871TIP3 OH2 6121 9.596 9.404 1.333 -0.0925 -0.4472 -0.1905 14871TIP3 H1 6122 9.638 9.351 1.265 1.5690 -2.2796 2.0814 14871TIP3 H2 6123 9.543 9.341 1.383 -0.1851 0.5486 0.9978 14872TIP3 OH2 6124 2.652 7.722 3.035 -0.3083 0.0999 0.3423 14872TIP3 H1 6125 2.572 7.738 3.085 -1.3837 1.9765 -1.7868 14872TIP3 H2 6126 2.691 7.809 3.023 2.2001 -0.7632 1.4056 14873TIP3 OH2 6127 5.139 6.032 10.694 -0.1668 0.3540 0.2682 14873TIP3 H1 6128 5.076 6.095 10.731 -0.7657 -0.1271 0.0811 14873TIP3 H2 6129 5.110 5.947 10.727 -0.4655 -0.0403 -0.9387 14874TIP3 OH2 6130 2.258 8.710 1.103 -0.7465 -0.4565 0.0916 14874TIP3 H1 6131 2.170 8.731 1.133 -0.4654 0.4715 0.2954 14874TIP3 H2 6132 2.271 8.767 1.027 -0.9112 -1.7372 -0.9278 14875TIP3 OH2 6133 0.348 0.609 8.694 -0.0024 0.1886 -0.3732 14875TIP3 H1 6134 0.255 0.615 8.715 0.1808 -0.0618 0.5569 14875TIP3 H2 6135 0.391 0.599 8.779 0.8741 0.3087 -0.7948 14876TIP3 OH2 6136 2.576 4.552 2.988 0.3400 0.5335 -0.3011 14876TIP3 H1 6137 2.497 4.498 2.993 0.7283 -0.2090 -1.6873 14876TIP3 H2 6138 2.545 4.637 2.958 0.2094 -0.2316 -2.5277 14877TIP3 OH2 6139 5.143 3.011 10.244 -0.0011 -0.4991 0.1187 14877TIP3 H1 6140 5.075 2.959 10.203 -0.7295 0.5312 -0.0141 14877TIP3 H2 6141 5.193 2.948 10.296 -0.6856 -1.3655 -0.2467 14878TIP3 OH2 6142 10.542 9.777 2.386 0.7419 0.0543 -0.0404 14878TIP3 H1 6143 10.568 9.751 2.474 1.7479 -1.8510 -0.8311 14878TIP3 H2 6144 10.560 9.700 2.332 -2.1609 0.2656 -1.5184 14879TIP3 OH2 6145 0.657 11.760 10.290 -0.0538 -0.8295 -0.4395 14879TIP3 H1 6146 0.669 11.848 10.327 -0.6719 -0.8587 -0.1554 14879TIP3 H2 6147 0.594 11.773 10.219 -0.2418 -1.0577 -0.3170 14880TIP3 OH2 6148 6.082 11.359 10.223 0.1009 0.2871 0.5437 14880TIP3 H1 6149 6.003 11.414 10.223 0.2825 0.5475 0.3419 14880TIP3 H2 6150 6.133 11.390 10.149 0.2073 -0.1588 0.4273 14881TIP3 OH2 6151 1.320 4.084 2.092 0.3579 0.0341 0.3686 14881TIP3 H1 6152 1.283 4.171 2.079 -0.9440 -0.1546 2.4887 14881TIP3 H2 6153 1.246 4.029 2.119 1.1954 -1.6902 -0.6457 14882TIP3 OH2 6154 1.841 8.979 9.958 0.7739 0.1915 -0.2349 14882TIP3 H1 6155 1.796 8.985 9.874 0.8415 -0.9297 -0.3734 14882TIP3 H2 6156 1.894 8.899 9.951 0.0938 -0.4221 1.1858 14883TIP3 OH2 6157 12.010 3.970 11.031 -0.2843 -0.2225 0.4814 14883TIP3 H1 6158 11.975 3.891 10.990 -0.3011 -0.0527 0.1615 14883TIP3 H2 6159 11.933 4.025 11.047 -0.0264 1.1072 -2.2441 14884TIP3 OH2 6160 1.657 10.050 1.638 -0.3769 -0.1747 0.0459 14884TIP3 H1 6161 1.641 10.129 1.690 -0.1700 -0.3879 0.4365 14884TIP3 H2 6162 1.601 9.984 1.678 -1.1319 -0.0342 -0.7629 14885TIP3 OH2 6163 2.730 5.420 2.585 0.1247 0.1670 -0.3351 14885TIP3 H1 6164 2.744 5.500 2.636 4.5329 -1.0211 0.8001 14885TIP3 H2 6165 2.755 5.349 2.645 -0.7580 -1.8244 -2.1987 14886TIP3 OH2 6166 7.650 6.381 3.674 0.2504 -0.1992 -0.1497 14886TIP3 H1 6167 7.630 6.429 3.754 1.4578 0.9408 -0.5011 14886TIP3 H2 6168 7.573 6.326 3.660 0.1936 -0.7767 2.0247 14887TIP3 OH2 6169 3.457 10.811 7.854 -0.3296 0.0450 0.2367 14887TIP3 H1 6170 3.522 10.746 7.828 0.4975 0.7730 0.4447 14887TIP3 H2 6171 3.416 10.774 7.932 -0.5078 -0.6351 -0.1725 14888TIP3 OH2 6172 4.084 5.387 10.062 -0.5757 -0.1680 0.4822 14888TIP3 H1 6173 3.993 5.411 10.045 0.2416 3.0161 0.0174 14888TIP3 H2 6174 4.120 5.368 9.975 -0.0325 1.9069 0.1926 14889TIP3 OH2 6175 2.238 7.136 9.536 -0.1606 0.0655 0.1748 14889TIP3 H1 6176 2.222 7.230 9.536 0.6484 0.2041 0.6298 14889TIP3 H2 6177 2.229 7.111 9.444 0.7176 0.7765 -0.1174 14890TIP3 OH2 6178 7.165 7.003 10.780 0.3290 0.2528 -0.5829 14890TIP3 H1 6179 7.164 7.074 10.717 0.3490 0.7658 -0.0169 14890TIP3 H2 6180 7.164 7.046 10.865 1.6807 -0.3713 -0.2101 14891TIP3 OH2 6181 0.941 1.752 10.152 0.2010 -0.7885 0.2813 14891TIP3 H1 6182 1.019 1.788 10.195 0.5761 0.4161 -1.2881 14891TIP3 H2 6183 0.868 1.780 10.208 0.7237 0.0530 0.5614 14892TIP3 OH2 6184 9.974 3.533 1.467 -0.0145 -0.0469 -0.5254 14892TIP3 H1 6185 9.948 3.543 1.558 -0.5644 0.5531 -0.7405 14892TIP3 H2 6186 10.069 3.545 1.467 0.0713 -0.6477 0.0421 14893TIP3 OH2 6187 3.616 10.395 0.567 -0.5680 0.6157 0.0746 14893TIP3 H1 6188 3.575 10.389 0.480 0.6666 -1.2517 -0.4338 14893TIP3 H2 6189 3.693 10.450 0.553 -0.6288 0.7102 0.1083 14894TIP3 OH2 6190 11.891 9.424 10.566 -0.4196 -0.9772 0.2071 14894TIP3 H1 6191 11.893 9.352 10.503 1.2874 -1.5251 0.8285 14894TIP3 H2 6192 11.877 9.382 10.650 1.6165 -0.7219 0.7077 14895TIP3 OH2 6193 10.687 8.530 1.630 0.4509 0.3093 -0.0230 14895TIP3 H1 6194 10.688 8.574 1.715 0.2377 0.3376 -0.0345 14895TIP3 H2 6195 10.779 8.511 1.612 0.4272 -0.4383 0.5975 14896TIP3 OH2 6196 4.576 3.599 10.941 -0.2981 0.1161 -0.0076 14896TIP3 H1 6197 4.636 3.526 10.928 1.2155 1.3636 -0.2492 14896TIP3 H2 6198 4.602 3.637 11.025 0.0800 1.4022 -0.6782 14897TIP3 OH2 6199 1.048 7.930 0.422 0.1866 -0.6412 0.2858 14897TIP3 H1 6200 1.070 8.023 0.422 0.8669 -0.7775 1.4636 14897TIP3 H2 6201 1.122 7.888 0.466 0.1639 -1.8215 -0.7272 14898TIP3 OH2 6202 10.055 6.812 9.838 0.3111 0.6645 0.3160 14898TIP3 H1 6203 9.967 6.780 9.820 0.8885 -1.4319 0.9330 14898TIP3 H2 6204 10.072 6.875 9.768 -0.8414 -0.5430 -1.1347 14899TIP3 OH2 6205 1.725 7.736 2.471 -0.1225 -0.4931 -0.0141 14899TIP3 H1 6206 1.720 7.776 2.384 -1.0993 -0.5460 0.0043 14899TIP3 H2 6207 1.816 7.749 2.498 -0.4298 2.0318 0.1262 14900TIP3 OH2 6208 10.091 3.639 7.705 -0.0670 -0.3957 0.1253 14900TIP3 H1 6209 10.079 3.717 7.650 -2.2836 -0.8898 -0.1980 14900TIP3 H2 6210 10.155 3.586 7.657 -0.1395 0.2653 -0.7344 14901TIP3 OH2 6211 5.581 8.607 9.785 0.2794 0.0450 -0.3453 14901TIP3 H1 6212 5.657 8.653 9.750 1.1338 -0.3720 0.8941 14901TIP3 H2 6213 5.511 8.673 9.784 1.0427 0.8879 -0.1350 14902TIP3 OH2 6214 8.568 10.067 0.077 0.3004 -0.1503 0.2102 14902TIP3 H1 6215 8.628 10.130 0.115 -0.5606 1.0555 -0.3799 14902TIP3 H2 6216 8.570 9.993 0.138 -0.6979 1.5146 2.4030 14903TIP3 OH2 6217 1.377 6.001 8.222 -0.4790 -0.0893 0.3475 14903TIP3 H1 6218 1.302 5.947 8.248 -0.6774 0.4446 0.9052 14903TIP3 H2 6219 1.383 5.989 8.127 -1.6414 0.2997 0.2049 14904TIP3 OH2 6220 8.342 0.574 10.773 0.2468 0.1003 -0.5052 14904TIP3 H1 6221 8.420 0.564 10.719 0.8467 1.0075 0.1762 14904TIP3 H2 6222 8.316 0.666 10.761 -1.6519 -0.5375 -1.9499 14905TIP3 OH2 6223 3.511 0.574 1.796 -0.0885 0.2414 -0.0314 14905TIP3 H1 6224 3.598 0.535 1.793 -1.0613 -2.1442 0.3698 14905TIP3 H2 6225 3.517 0.652 1.741 2.5103 0.6496 0.7086 14906TIP3 OH2 6226 2.132 1.235 3.067 0.6921 -0.0286 0.5618 14906TIP3 H1 6227 2.146 1.149 3.028 -2.2969 -0.0556 -0.7034 14906TIP3 H2 6228 2.100 1.217 3.155 -0.9289 -0.3059 -0.0557 14907TIP3 OH2 6229 9.879 9.193 8.386 0.4173 0.5310 -0.4961 14907TIP3 H1 6230 9.790 9.195 8.420 1.2042 0.3405 1.7203 14907TIP3 H2 6231 9.933 9.229 8.456 2.3265 -1.1504 -0.9892 14908TIP3 OH2 6232 1.594 8.080 1.389 -0.4622 -0.1826 -0.2227 14908TIP3 H1 6233 1.621 8.008 1.332 0.6132 -1.0096 1.2685 14908TIP3 H2 6234 1.498 8.079 1.384 -0.4545 -1.4151 -0.6075 14909TIP3 OH2 6235 11.602 9.732 7.025 -0.4252 0.4183 0.0335 14909TIP3 H1 6236 11.575 9.666 7.089 -0.5734 1.1959 0.7962 14909TIP3 H2 6237 11.576 9.696 6.940 -0.6208 -0.4375 0.4504 14910TIP3 OH2 6238 0.164 7.797 1.490 0.4407 -0.0121 -0.6597 14910TIP3 H1 6239 0.138 7.886 1.514 2.1366 0.5863 -0.8926 14910TIP3 H2 6240 0.127 7.784 1.402 -3.2687 -1.1188 0.8616 14911TIP3 OH2 6241 5.058 11.418 8.544 0.4280 -0.4203 -0.0694 14911TIP3 H1 6242 4.996 11.435 8.616 0.9400 0.3596 0.2065 14911TIP3 H2 6243 5.144 11.419 8.587 0.7243 -0.1233 -0.6621 14912TIP3 OH2 6244 9.105 10.585 3.237 -0.2470 -0.0347 -0.0911 14912TIP3 H1 6245 9.147 10.671 3.246 -0.8420 0.3985 -1.2665 14912TIP3 H2 6246 9.032 10.588 3.299 0.5321 -0.2249 0.8605 14913TIP3 OH2 6247 11.430 0.467 9.770 0.4219 0.5077 -0.0813 14913TIP3 H1 6248 11.368 0.524 9.726 3.4548 3.7193 -0.6136 14913TIP3 H2 6249 11.391 0.449 9.856 -1.5060 1.7582 -0.6591 14914TIP3 OH2 6250 6.910 4.087 8.887 -0.3237 0.2659 0.4840 14914TIP3 H1 6251 6.914 3.998 8.920 -1.2094 -0.7701 -1.9813 14914TIP3 H2 6252 6.817 4.111 8.892 -0.3167 0.4658 -0.2918 14915TIP3 OH2 6253 12.061 12.009 9.599 -0.0142 -0.5352 -0.2514 14915TIP3 H1 6254 12.130 12.066 9.632 1.3648 -1.4145 -1.5307 14915TIP3 H2 6255 12.101 11.923 9.592 -1.1371 -1.0086 -1.3350 14916TIP3 OH2 6256 10.393 9.762 1.324 -0.9364 0.0423 0.0357 14916TIP3 H1 6257 10.326 9.795 1.263 -0.6486 -0.8015 -0.7548 14916TIP3 H2 6258 10.464 9.733 1.268 -0.4629 -0.3107 0.8067 14917TIP3 OH2 6259 7.400 2.009 9.119 0.5213 -0.2587 -0.2100 14917TIP3 H1 6260 7.477 1.959 9.093 1.2789 0.5721 0.3759 14917TIP3 H2 6261 7.400 2.085 9.060 0.3056 -0.1172 -0.0286 14918TIP3 OH2 6262 10.543 5.215 8.006 0.2176 -0.2537 0.5377 14918TIP3 H1 6263 10.541 5.257 7.920 0.0581 -0.2822 0.5280 14918TIP3 H2 6264 10.629 5.238 8.042 -0.0205 0.4033 0.6946 14919TIP3 OH2 6265 11.983 11.071 7.494 -0.1654 0.0840 0.5609 14919TIP3 H1 6266 11.929 11.056 7.572 0.9921 2.3887 1.9274 14919TIP3 H2 6267 12.001 11.165 7.495 1.3356 -0.1048 -1.5483 14920TIP3 OH2 6268 3.535 10.488 7.799 -0.7854 -0.2893 0.0355 14920TIP3 H1 6269 3.614 10.538 7.781 -1.0765 -0.0582 -0.6169 14920TIP3 H2 6270 3.517 10.440 7.718 -1.1793 -0.5287 0.2587 14921TIP3 OH2 6271 1.687 5.502 1.910 -0.2481 0.3759 0.1819 14921TIP3 H1 6272 1.630 5.480 1.984 0.3415 -0.1406 0.4844 14921TIP3 H2 6273 1.651 5.453 1.836 0.0725 -0.2975 0.4745 14922TIP3 OH2 6274 7.101 7.959 7.754 0.5710 -0.3146 0.0787 14922TIP3 H1 6275 7.038 8.021 7.790 1.3783 -0.1453 1.2850 14922TIP3 H2 6276 7.170 7.954 7.821 2.4346 0.4071 -1.6581 14923TIP3 OH2 6277 11.216 10.674 9.498 0.2316 0.1821 0.4103 14923TIP3 H1 6278 11.218 10.589 9.453 0.5668 1.1801 -1.5601 14923TIP3 H2 6279 11.129 10.708 9.481 1.2906 1.8973 -2.2366 14924TIP3 OH2 6280 8.836 0.761 1.324 0.7997 -0.6160 0.6065 14924TIP3 H1 6281 8.854 0.667 1.323 -0.0852 -0.8007 -0.5564 14924TIP3 H2 6282 8.918 0.802 1.295 0.6824 -1.1500 -0.5200 14925TIP3 OH2 6283 11.748 1.992 3.083 0.2448 -0.6022 -0.3056 14925TIP3 H1 6284 11.831 1.990 3.035 -0.6136 -0.8260 -1.8631 14925TIP3 H2 6285 11.698 2.063 3.042 0.6510 1.3799 2.4188 14926TIP3 OH2 6286 10.407 8.229 8.781 -0.1655 -0.2835 0.1816 14926TIP3 H1 6287 10.402 8.155 8.721 0.2640 -1.6500 1.7590 14926TIP3 H2 6288 10.329 8.281 8.762 0.4651 -0.0701 -2.2266 14927TIP3 OH2 6289 11.130 4.510 3.659 -0.3839 -0.1883 -0.5746 14927TIP3 H1 6290 11.194 4.464 3.606 0.0552 -2.9809 2.1299 14927TIP3 H2 6291 11.049 4.460 3.648 -0.6696 0.0944 0.1773 14928TIP3 OH2 6292 1.268 6.790 10.953 0.1067 0.1139 -0.3216 14928TIP3 H1 6293 1.236 6.863 11.005 -0.2563 -0.0687 -0.2866 14928TIP3 H2 6294 1.336 6.829 10.897 0.1798 0.3985 -0.0363 14929TIP3 OH2 6295 4.934 7.939 7.825 -0.8511 -0.3333 0.3318 14929TIP3 H1 6296 4.905 8.019 7.782 0.1211 0.2200 0.6860 14929TIP3 H2 6297 5.025 7.955 7.848 -1.3561 -0.5328 2.7549 14930TIP3 OH2 6298 11.352 4.538 10.035 -0.3512 0.0393 0.0600 14930TIP3 H1 6299 11.435 4.582 10.017 0.4155 -2.0089 -1.9946 14930TIP3 H2 6300 11.358 4.511 10.126 2.4965 -2.2570 -0.6545 14931TIP3 OH2 6301 2.529 3.155 1.462 -0.4161 0.0970 0.2469 14931TIP3 H1 6302 2.620 3.130 1.480 -0.3745 -1.3806 -1.6641 14931TIP3 H2 6303 2.524 3.247 1.489 1.3972 -0.0298 1.1954 14932TIP3 OH2 6304 11.259 2.111 7.853 0.1729 -0.1004 0.0056 14932TIP3 H1 6305 11.203 2.189 7.861 -0.7234 -0.7296 -0.0632 14932TIP3 H2 6306 11.199 2.041 7.826 1.3381 -0.3160 -2.2363 14933TIP3 OH2 6307 4.443 8.326 3.536 0.0896 -0.7096 -0.0133 14933TIP3 H1 6308 4.489 8.396 3.582 -1.6596 -0.3719 1.3482 14933TIP3 H2 6309 4.389 8.285 3.604 -1.6821 -0.9907 -1.5150 14934TIP3 OH2 6310 10.272 9.627 7.335 0.2932 0.0886 0.4648 14934TIP3 H1 6311 10.202 9.684 7.304 1.2714 1.8018 1.2735 14934TIP3 H2 6312 10.315 9.596 7.255 0.7895 1.8676 0.0079 14935TIP3 OH2 6313 8.156 3.411 0.048 -0.2235 0.4013 -0.2920 14935TIP3 H1 6314 8.068 3.449 0.057 -0.2155 0.1083 1.4572 14935TIP3 H2 6315 8.180 3.427 11.025 -2.6136 -0.6062 -1.1898 14936TIP3 OH2 6316 0.130 8.373 9.100 -0.4528 0.3407 0.0526 14936TIP3 H1 6317 0.076 8.444 9.066 1.5486 2.6759 1.4318 14936TIP3 H2 6318 0.220 8.399 9.081 0.3982 -1.3598 1.4172 14937TIP3 OH2 6319 2.813 9.115 9.550 -0.0694 -0.4288 -0.4253 14937TIP3 H1 6320 2.735 9.132 9.498 0.1222 -0.0367 -0.5847 14937TIP3 H2 6321 2.780 9.104 9.640 -0.0981 1.9526 -0.0830 14938TIP3 OH2 6322 0.210 8.739 0.090 -0.9113 -0.6623 -0.1533 14938TIP3 H1 6323 0.138 8.730 0.152 -1.2495 -1.0758 -0.6024 14938TIP3 H2 6324 0.285 8.700 0.135 -0.8090 0.3316 0.5664 14939TIP3 OH2 6325 3.926 11.006 10.692 0.7283 0.3812 0.6111 14939TIP3 H1 6326 3.856 10.994 10.628 0.4072 2.3851 0.5115 14939TIP3 H2 6327 3.885 10.986 10.776 0.6901 -0.6582 0.3567 14940TIP3 OH2 6328 2.738 2.792 1.389 -0.4840 0.5357 -0.1757 14940TIP3 H1 6329 2.820 2.776 1.342 -0.9094 -0.9047 -0.4884 14940TIP3 H2 6330 2.735 2.887 1.401 0.6163 0.7327 -1.2672 14941TIP3 OH2 6331 3.367 10.628 3.064 -0.0730 0.3105 -0.7474 14941TIP3 H1 6332 3.278 10.658 3.051 0.3129 2.5203 1.1372 14941TIP3 H2 6333 3.365 10.583 3.149 0.6385 0.6442 -0.5448 14942TIP3 OH2 6334 8.754 5.823 2.058 -0.0431 0.3170 -0.2423 14942TIP3 H1 6335 8.746 5.771 1.977 1.1136 2.2591 -1.6937 14942TIP3 H2 6336 8.737 5.913 2.030 2.4983 1.3463 1.1937 14943TIP3 OH2 6337 6.652 7.993 9.258 -0.6176 -0.1225 0.5728 14943TIP3 H1 6338 6.617 8.078 9.233 0.0677 -0.5106 -2.0506 14943TIP3 H2 6339 6.745 7.998 9.237 -0.0146 -0.7034 2.8451 14944TIP3 OH2 6340 10.414 7.670 1.732 0.3733 0.1010 0.0633 14944TIP3 H1 6341 10.483 7.735 1.719 0.5754 -0.5269 -2.4816 14944TIP3 H2 6342 10.362 7.673 1.652 -1.4158 -0.8134 1.1164 14945TIP3 OH2 6343 9.534 11.108 10.280 -0.2192 -0.5874 0.1920 14945TIP3 H1 6344 9.557 11.028 10.326 2.1457 0.3227 0.7651 14945TIP3 H2 6345 9.564 11.094 10.190 1.0430 -0.0562 0.5093 14946TIP3 OH2 6346 7.505 1.206 0.585 -0.3088 0.1695 -0.0566 14946TIP3 H1 6347 7.412 1.192 0.568 -0.0285 -0.7608 -0.9056 14946TIP3 H2 6348 7.513 1.202 0.681 -1.1402 0.3072 0.0254 14947TIP3 OH2 6349 9.151 5.169 7.979 0.2230 0.3380 0.3965 14947TIP3 H1 6350 9.238 5.153 8.016 0.5954 0.9794 -0.1930 14947TIP3 H2 6351 9.166 5.174 7.884 -0.6238 -0.6400 0.1858 14948TIP3 OH2 6352 8.661 0.257 1.724 -0.1025 0.0829 0.2193 14948TIP3 H1 6353 8.676 0.295 1.637 -0.2814 0.2134 0.2441 14948TIP3 H2 6354 8.578 0.296 1.753 -0.5841 -0.7655 0.0045 14949TIP3 OH2 6355 8.897 1.179 3.266 -0.2301 0.2976 0.4414 14949TIP3 H1 6356 8.809 1.145 3.249 0.2501 -0.5153 -0.4980 14949TIP3 H2 6357 8.928 1.128 3.341 -1.0166 1.4588 1.5966 14950TIP3 OH2 6358 9.507 8.985 2.229 0.0714 0.0826 -0.5512 14950TIP3 H1 6359 9.459 8.997 2.311 1.0935 -0.2389 0.1218 14950TIP3 H2 6360 9.536 9.073 2.206 -2.1637 0.5392 -1.8410 14951TIP3 OH2 6361 8.185 8.183 2.106 0.2012 0.0699 -0.3673 14951TIP3 H1 6362 8.198 8.092 2.082 0.0941 0.1379 -0.6823 14951TIP3 H2 6363 8.099 8.205 2.070 0.4509 0.4478 -0.7419 14952TIP3 OH2 6364 8.492 9.882 6.799 -0.0158 -0.0056 0.0932 14952TIP3 H1 6365 8.543 9.963 6.796 0.0330 -0.0472 -0.3894 14952TIP3 H2 6366 8.539 9.826 6.860 -0.2084 0.4299 0.6573 14953TIP3 OH2 6367 6.607 0.514 2.618 -0.0226 0.2048 -0.8020 14953TIP3 H1 6368 6.591 0.422 2.637 1.3579 0.2146 0.6020 14953TIP3 H2 6369 6.686 0.514 2.563 0.6817 0.5731 0.1739 14954TIP3 OH2 6370 2.637 0.151 8.993 0.0815 -0.3288 -0.3183 14954TIP3 H1 6371 2.695 0.075 8.999 1.1629 0.1695 -3.1520 14954TIP3 H2 6372 2.604 0.150 8.904 -1.8806 1.1723 0.3082 14955TIP3 OH2 6373 10.458 2.518 1.693 -0.2077 0.0565 0.1098 14955TIP3 H1 6374 10.537 2.512 1.639 -0.4097 0.1826 -0.2079 14955TIP3 H2 6375 10.486 2.491 1.780 0.1941 0.1331 0.0079 14956TIP3 OH2 6376 10.511 4.342 10.766 -0.2800 -0.0036 -0.3647 14956TIP3 H1 6377 10.433 4.397 10.775 -0.0893 0.6650 -2.3676 14956TIP3 H2 6378 10.540 4.356 10.676 0.6122 -2.3134 -0.5020 14957TIP3 OH2 6379 4.732 8.036 1.496 0.4578 -0.1663 0.0874 14957TIP3 H1 6380 4.645 8.013 1.528 0.9996 -1.2923 0.8403 14957TIP3 H2 6381 4.749 8.123 1.533 -1.1770 1.0488 -1.8458 14958TIP3 OH2 6382 4.875 3.671 0.545 -0.4712 -0.1933 0.3303 14958TIP3 H1 6383 4.811 3.706 0.607 -0.5159 0.2069 0.0580 14958TIP3 H2 6384 4.895 3.584 0.579 0.4363 0.4826 1.6104 14959TIP3 OH2 6385 9.108 9.971 6.878 0.0895 -0.2598 0.6348 14959TIP3 H1 6386 9.048 9.911 6.834 0.6593 -0.3218 -0.0746 14959TIP3 H2 6387 9.064 10.056 6.875 1.2926 0.3880 -2.6468 14960TIP3 OH2 6388 10.947 7.259 8.270 -0.1062 -0.4311 -0.4070 14960TIP3 H1 6389 11.038 7.261 8.301 0.2705 -0.1285 -1.4657 14960TIP3 H2 6390 10.898 7.221 8.342 1.0338 -1.6746 -0.2310 14961TIP3 OH2 6391 7.316 1.562 8.563 -0.2433 0.2403 -0.1733 14961TIP3 H1 6392 7.321 1.638 8.620 0.2196 -0.0508 0.1792 14961TIP3 H2 6393 7.224 1.558 8.536 -0.0929 1.4567 -0.9304 14962TIP3 OH2 6394 5.631 10.645 10.546 -0.3809 0.0681 -0.1460 14962TIP3 H1 6395 5.579 10.658 10.468 0.1353 -1.9000 -0.8857 14962TIP3 H2 6396 5.639 10.550 10.554 -1.2404 0.1342 2.8732 14963TIP3 OH2 6397 4.956 2.560 8.623 0.1085 0.1689 -0.1025 14963TIP3 H1 6398 4.940 2.519 8.708 -0.1684 2.2103 0.9019 14963TIP3 H2 6399 5.032 2.514 8.588 0.2694 -0.6732 1.2699 14964TIP3 OH2 6400 4.112 11.733 0.980 -0.1668 -0.1088 0.1056 14964TIP3 H1 6401 4.075 11.709 1.065 0.0960 -0.1470 0.2078 14964TIP3 H2 6402 4.047 11.793 0.942 -0.5629 -0.5420 0.0846 14965TIP3 OH2 6403 8.291 2.184 3.488 0.0087 0.3202 -0.4282 14965TIP3 H1 6404 8.255 2.273 3.489 -0.0581 0.3259 1.8829 14965TIP3 H2 6405 8.380 2.195 3.455 0.3609 1.4346 0.8158 14966TIP3 OH2 6406 0.223 4.603 7.706 0.2306 0.0076 0.1473 14966TIP3 H1 6407 0.233 4.598 7.801 -0.5457 -0.4668 0.2080 14966TIP3 H2 6408 0.290 4.544 7.672 -0.5520 -1.0941 0.4636 14967TIP3 OH2 6409 4.360 8.863 8.992 0.4966 0.3417 0.6335 14967TIP3 H1 6410 4.274 8.848 9.030 0.5713 -0.9842 0.3233 14967TIP3 H2 6411 4.356 8.824 8.905 1.5844 -0.2757 0.8400 14968TIP3 OH2 6412 1.731 4.354 1.936 -0.0710 0.0136 -0.3753 14968TIP3 H1 6413 1.705 4.385 1.849 0.9887 -0.3202 -0.8295 14968TIP3 H2 6414 1.698 4.264 1.941 0.1531 -0.0787 -0.5614 14969TIP3 OH2 6415 3.319 7.233 8.625 -0.7218 -0.3717 0.0351 14969TIP3 H1 6416 3.372 7.214 8.702 -0.9575 2.8484 1.1285 14969TIP3 H2 6417 3.377 7.217 8.551 -0.3628 -3.1164 0.8278 14970TIP3 OH2 6418 5.390 3.547 8.768 -0.0250 0.6455 -0.1333 14970TIP3 H1 6419 5.369 3.620 8.826 0.2760 -0.1486 1.0026 14970TIP3 H2 6420 5.467 3.507 8.807 0.9730 0.8537 -1.8015 14971TIP3 OH2 6421 4.227 9.899 8.940 0.6383 0.2363 0.6459 14971TIP3 H1 6422 4.184 9.974 8.899 2.2300 1.6943 1.5035 14971TIP3 H2 6423 4.321 9.919 8.935 1.0909 -1.5682 1.1701 14972TIP3 OH2 6424 8.171 8.916 2.251 -0.2297 -0.4635 -0.0362 14972TIP3 H1 6425 8.222 8.837 2.264 1.6890 0.7215 -0.0289 14972TIP3 H2 6426 8.196 8.947 2.163 -1.8143 -0.4462 -0.5175 14973TIP3 OH2 6427 7.390 10.384 8.548 0.7850 0.4846 -0.3235 14973TIP3 H1 6428 7.302 10.404 8.581 1.2856 0.2748 1.2708 14973TIP3 H2 6429 7.377 10.318 8.481 -0.1417 -1.8832 2.0006 14974TIP3 OH2 6430 8.960 12.036 7.889 -0.8979 0.0093 0.0089 14974TIP3 H1 6431 9.047 12.044 7.928 -1.3085 -1.8884 1.4065 14974TIP3 H2 6432 8.913 12.114 7.919 -0.1325 0.3028 0.4640 14975TIP3 OH2 6433 4.830 7.756 1.304 -0.1469 -0.2813 -0.5865 14975TIP3 H1 6434 4.813 7.803 1.385 2.2275 1.5725 -1.0715 14975TIP3 H2 6435 4.894 7.689 1.327 -0.5235 -0.6855 -0.6864 14976TIP3 OH2 6436 6.339 5.550 8.123 0.0194 -0.1654 0.3547 14976TIP3 H1 6437 6.252 5.511 8.128 0.2787 -0.9166 -0.6957 14976TIP3 H2 6438 6.378 5.533 8.208 -0.4380 -0.8657 0.4340 14977TIP3 OH2 6439 1.883 0.965 9.509 -0.0651 -0.2516 0.4342 14977TIP3 H1 6440 1.800 0.919 9.498 -0.6881 0.6748 1.0855 14977TIP3 H2 6441 1.881 0.995 9.600 0.7252 0.2631 0.2868 14978TIP3 OH2 6442 10.325 5.233 2.505 -0.8826 0.0975 -0.7147 14978TIP3 H1 6443 10.327 5.137 2.497 -2.4668 -0.2777 2.2266 14978TIP3 H2 6444 10.417 5.258 2.509 -0.4150 -1.6468 1.0902 14979TIP3 OH2 6445 0.252 0.189 9.517 -0.3354 -0.1470 -0.3418 14979TIP3 H1 6446 0.264 0.117 9.455 -1.2405 -0.8456 0.2583 14979TIP3 H2 6447 0.215 0.260 9.464 -2.1549 -1.0988 -0.4534 14980TIP3 OH2 6448 10.643 4.542 0.883 -0.5532 0.1863 -0.2458 14980TIP3 H1 6449 10.554 4.548 0.917 -0.7979 0.7849 -0.9637 14980TIP3 H2 6450 10.641 4.592 0.802 0.6567 0.9600 0.1678 14981TIP3 OH2 6451 0.441 0.193 1.221 0.9662 0.6137 0.2507 14981TIP3 H1 6452 0.426 0.158 1.309 -0.1884 -2.2065 -0.9494 14981TIP3 H2 6453 0.354 0.209 1.185 1.3350 0.1723 -0.9099 14982TIP3 OH2 6454 5.199 10.180 8.303 0.1736 -0.5573 0.1520 14982TIP3 H1 6455 5.189 10.195 8.209 -1.8767 -0.5273 0.3239 14982TIP3 H2 6456 5.193 10.085 8.312 -2.0724 -0.4593 0.4057 14983TIP3 OH2 6457 5.379 4.239 1.287 0.2545 0.1673 0.2884 14983TIP3 H1 6458 5.474 4.240 1.280 0.2946 -0.4909 0.7400 14983TIP3 H2 6459 5.359 4.310 1.348 0.5363 -0.4696 1.1322 14984TIP3 OH2 6460 0.710 2.534 2.757 -0.0463 0.1935 -0.3933 14984TIP3 H1 6461 0.677 2.507 2.842 0.3144 -1.8657 -0.8449 14984TIP3 H2 6462 0.701 2.457 2.702 1.6664 0.8055 -1.6467 14985TIP3 OH2 6463 1.009 5.123 2.049 0.3230 0.4560 -0.3311 14985TIP3 H1 6464 0.932 5.086 2.006 0.1345 -0.0925 0.4588 14985TIP3 H2 6465 1.062 5.047 2.075 1.3323 0.8346 -1.2013 14986TIP3 OH2 6466 4.919 5.210 2.222 -0.3652 0.0884 -0.0667 14986TIP3 H1 6467 4.975 5.145 2.265 -0.4744 0.1817 0.2169 14986TIP3 H2 6468 4.871 5.251 2.293 -1.6272 -0.7573 -0.4006 14987TIP3 OH2 6469 0.754 5.305 10.654 -0.2607 0.6384 -0.0132 14987TIP3 H1 6470 0.708 5.297 10.571 -0.3181 0.7185 0.0108 14987TIP3 H2 6471 0.785 5.396 10.655 1.2283 0.1702 -0.7335 14988TIP3 OH2 6472 10.951 9.863 0.832 0.0882 -0.3568 0.1487 14988TIP3 H1 6473 11.036 9.824 0.814 0.0085 -0.1020 -0.8228 14988TIP3 H2 6474 10.898 9.791 0.865 1.0341 -0.2625 2.0073 14989TIP3 OH2 6475 6.979 4.424 2.090 0.1958 0.2021 0.1607 14989TIP3 H1 6476 7.000 4.491 2.026 -0.3836 1.8632 1.6261 14989TIP3 H2 6477 6.956 4.347 2.038 0.4956 1.2407 -1.5796 14990TIP3 OH2 6478 8.359 7.260 9.511 -0.1669 -1.0223 -0.0768 14990TIP3 H1 6479 8.404 7.259 9.596 0.5460 -1.3559 -0.4522 14990TIP3 H2 6480 8.273 7.223 9.529 -0.2166 -0.5908 0.6081 14991TIP3 OH2 6481 7.848 8.525 2.385 0.2019 0.2806 -0.3372 14991TIP3 H1 6482 7.812 8.608 2.353 0.5476 0.7489 0.4486 14991TIP3 H2 6483 7.825 8.524 2.478 1.7031 0.3305 0.0575 14992TIP3 OH2 6484 3.919 1.187 10.300 -0.2503 0.3120 1.0787 14992TIP3 H1 6485 3.863 1.139 10.238 -0.8267 1.5079 0.6500 14992TIP3 H2 6486 3.859 1.230 10.359 0.3048 -1.0911 2.7511 14993TIP3 OH2 6487 6.109 5.756 10.277 -0.3813 -0.1573 -0.5346 14993TIP3 H1 6488 6.159 5.678 10.253 -0.4941 0.1252 -1.7763 14993TIP3 H2 6489 6.115 5.761 10.372 2.5615 0.2658 -0.6734 14994TIP3 OH2 6490 10.314 0.311 7.168 0.3573 0.2982 0.2505 14994TIP3 H1 6491 10.367 0.384 7.198 1.8758 -1.6569 2.7206 14994TIP3 H2 6492 10.375 0.237 7.161 -1.6045 -1.5116 1.0219 14995TIP3 OH2 6493 11.885 7.530 8.059 0.5183 -0.3821 -0.4631 14995TIP3 H1 6494 11.975 7.548 8.085 0.8486 -1.1983 -0.9845 14995TIP3 H2 6495 11.880 7.434 8.056 -0.0554 -0.3380 -1.4385 14996TIP3 OH2 6496 9.650 6.049 0.899 -0.3187 0.0550 0.6133 14996TIP3 H1 6497 9.745 6.038 0.905 -0.2484 0.4568 0.2981 14996TIP3 H2 6498 9.622 5.980 0.839 -0.0587 0.7092 -0.2835 14997TIP3 OH2 6499 3.552 5.962 0.471 0.0932 -0.5689 -0.5299 14997TIP3 H1 6500 3.617 6.032 0.474 -1.1615 0.5710 0.9635 14997TIP3 H2 6501 3.591 5.891 0.523 0.6569 -0.3882 -0.6911 14998TIP3 OH2 6502 0.990 1.931 8.757 0.5634 0.3523 0.0214 14998TIP3 H1 6503 0.924 1.955 8.823 -2.5559 0.9223 -3.0325 14998TIP3 H2 6504 0.972 1.839 8.737 1.0112 0.3931 -0.5887 14999TIP3 OH2 6505 7.025 10.428 10.281 0.8044 0.6501 0.2562 14999TIP3 H1 6506 6.987 10.515 10.288 1.8157 1.0629 0.6820 14999TIP3 H2 6507 7.113 10.436 10.317 1.4434 -0.2136 -1.0215 15000TIP3 OH2 6508 9.561 6.420 8.837 0.3381 0.4038 0.0790 15000TIP3 H1 6509 9.544 6.327 8.822 -0.8431 0.2751 1.8462 15000TIP3 H2 6510 9.647 6.422 8.881 -0.0611 0.0501 0.8864 15001TIP3 OH2 6511 10.270 4.963 1.532 0.1035 0.1067 -0.1314 15001TIP3 H1 6512 10.201 4.900 1.512 0.1002 0.1335 -0.2032 15001TIP3 H2 6513 10.286 4.952 1.626 -0.0232 0.1250 -0.1072 15002TIP3 OH2 6514 5.380 3.672 11.005 -0.6130 0.4293 -0.0706 15002TIP3 H1 6515 5.342 3.618 10.936 -1.3738 1.5034 -0.5296 15002TIP3 H2 6516 5.304 3.713 11.047 -0.0311 2.1705 -0.6215 15003TIP3 OH2 6517 8.436 4.686 10.491 -0.2677 0.4204 -0.1140 15003TIP3 H1 6518 8.489 4.701 10.569 0.7113 -0.1620 -0.6531 15003TIP3 H2 6519 8.362 4.633 10.523 -0.6922 1.4744 0.6892 15004TIP3 OH2 6520 7.789 5.672 8.626 -0.2894 0.6060 -0.1306 15004TIP3 H1 6521 7.757 5.590 8.663 2.3850 -0.5729 -0.1871 15004TIP3 H2 6522 7.809 5.726 8.703 1.9050 -0.4874 0.1599 15005TIP3 OH2 6523 3.658 3.501 3.129 -0.1790 -0.3402 -0.2224 15005TIP3 H1 6524 3.715 3.428 3.108 -0.6892 -0.7721 -0.1306 15005TIP3 H2 6525 3.712 3.579 3.115 1.5775 -0.7817 3.0757 15006TIP3 OH2 6526 9.017 0.906 7.892 -0.1261 -0.0542 -0.3073 15006TIP3 H1 6527 9.033 0.817 7.859 -1.3820 -0.4052 -0.0222 15006TIP3 H2 6528 9.095 0.956 7.865 -0.2364 -0.7740 -2.1169 15007TIP3 OH2 6529 5.514 1.345 0.169 -1.1872 0.0719 -0.0026 15007TIP3 H1 6530 5.522 1.310 0.080 -0.1236 -1.0711 0.5223 15007TIP3 H2 6531 5.424 1.322 0.195 -1.1192 -0.6247 -0.3574 15008TIP3 OH2 6532 0.122 3.855 8.788 0.0671 -0.5868 -0.6074 15008TIP3 H1 6533 0.062 3.930 8.782 -0.0364 -0.6293 -0.1406 15008TIP3 H2 6534 0.106 3.805 8.708 0.3628 0.0541 -1.0737 15009TIP3 OH2 6535 9.496 8.019 9.949 -0.5709 -0.4570 1.1441 15009TIP3 H1 6536 9.494 7.931 9.986 1.9964 -1.6659 -1.2034 15009TIP3 H2 6537 9.588 8.044 9.954 -1.3537 2.5317 2.5152 15010TIP3 OH2 6538 8.667 6.283 0.192 -0.1269 -0.0109 -0.1850 15010TIP3 H1 6539 8.628 6.366 0.220 0.9996 0.9656 -1.4078 15010TIP3 H2 6540 8.593 6.233 0.156 -0.7448 0.6281 0.1607 15011TIP3 OH2 6541 8.657 1.112 10.923 0.4941 0.6738 -0.3307 15011TIP3 H1 6542 8.652 1.021 10.952 -0.8420 -0.3189 -3.2795 15011TIP3 H2 6543 8.750 1.126 10.903 0.7630 0.0772 0.4675 15012TIP3 OH2 6544 10.353 10.149 10.112 -0.5949 0.0429 0.2711 15012TIP3 H1 6545 10.364 10.121 10.021 -1.1011 0.3205 0.1209 15012TIP3 H2 6546 10.397 10.234 10.117 0.0338 -0.2873 0.4636 15013TIP3 OH2 6547 10.817 3.883 7.224 0.1335 0.2613 0.3703 15013TIP3 H1 6548 10.762 3.958 7.243 0.9308 0.3332 2.7568 15013TIP3 H2 6549 10.763 3.807 7.244 0.1008 0.2501 0.2454 15014TIP3 OH2 6550 10.083 9.522 9.386 0.1192 -0.4834 -0.4900 15014TIP3 H1 6551 10.062 9.589 9.451 -0.8356 -0.8918 -0.3661 15014TIP3 H2 6552 10.030 9.544 9.310 0.8009 -0.3415 -0.9359 15015TIP3 OH2 6553 3.935 9.005 2.346 -0.0893 -0.3488 -0.5941 15015TIP3 H1 6554 3.953 9.087 2.392 -0.2559 -0.1493 -0.8890 15015TIP3 H2 6555 3.903 8.946 2.415 -1.9055 0.4330 -0.7156 15016TIP3 OH2 6556 0.333 5.147 10.448 0.0584 0.1684 0.2299 15016TIP3 H1 6557 0.300 5.196 10.373 2.2409 -0.5807 -1.3318 15016TIP3 H2 6558 0.359 5.062 10.411 0.1745 -0.6403 2.0569 15017TIP3 OH2 6559 8.035 1.835 2.972 -0.4767 0.2012 0.0799 15017TIP3 H1 6560 8.113 1.890 2.981 1.2883 -2.2410 0.6930 15017TIP3 H2 6561 8.047 1.790 2.888 -1.1690 -0.2913 0.2326 15018TIP3 OH2 6562 4.715 8.411 2.322 0.1000 0.0102 0.5024 15018TIP3 H1 6563 4.764 8.354 2.262 1.7237 -0.1545 1.9004 15018TIP3 H2 6564 4.635 8.362 2.341 0.9538 -1.3260 0.7975 15019TIP3 OH2 6565 2.665 9.517 9.029 0.5599 -0.3224 0.1051 15019TIP3 H1 6566 2.692 9.428 9.049 -0.0027 -0.4443 0.3373 15019TIP3 H2 6567 2.569 9.515 9.033 0.3692 -0.3640 -2.6417 15020TIP3 OH2 6568 2.112 6.894 9.338 -0.1318 0.4272 -0.0443 15020TIP3 H1 6569 2.035 6.837 9.337 0.3833 -0.2579 -0.6448 15020TIP3 H2 6570 2.174 6.850 9.395 -0.8908 1.9640 2.1205 15021TIP3 OH2 6571 8.379 10.328 9.025 -0.1639 0.3031 0.3286 15021TIP3 H1 6572 8.340 10.337 8.938 -0.9273 0.5150 0.6910 15021TIP3 H2 6573 8.391 10.234 9.035 1.1027 0.3433 -0.5078 15022TIP3 OH2 6574 8.500 7.919 9.403 0.5286 0.1534 0.3896 15022TIP3 H1 6575 8.517 7.984 9.335 1.0480 -2.1951 -1.9235 15022TIP3 H2 6576 8.404 7.909 9.403 0.4184 1.1536 1.0237 15023TIP3 OH2 6577 4.420 6.783 9.601 -0.6782 0.0742 0.3224 15023TIP3 H1 6578 4.381 6.728 9.670 -0.5903 0.1256 0.4134 15023TIP3 H2 6579 4.375 6.868 9.611 -1.1828 -0.1307 -0.1486 15024TIP3 OH2 6580 3.241 9.999 9.692 -0.7955 0.6123 -0.3015 15024TIP3 H1 6581 3.245 10.078 9.636 -1.4720 1.2419 0.5052 15024TIP3 H2 6582 3.193 9.935 9.639 -1.0357 1.0549 -0.6280 15025TIP3 OH2 6583 9.107 1.364 7.859 0.5347 0.1283 0.1094 15025TIP3 H1 6584 9.172 1.427 7.891 0.0216 -0.9145 3.6699 15025TIP3 H2 6585 9.041 1.361 7.929 -0.4458 -2.9061 -0.7980 15026TIP3 OH2 6586 5.778 10.146 2.375 0.4124 -0.8541 0.0676 15026TIP3 H1 6587 5.704 10.090 2.350 0.0799 -0.3155 -0.1851 15026TIP3 H2 6588 5.768 10.159 2.469 0.1894 -0.7930 0.0356 15027TIP3 OH2 6589 0.689 9.174 10.597 -0.7968 0.5086 0.2278 15027TIP3 H1 6590 0.762 9.128 10.554 -0.7718 -0.2764 1.0898 15027TIP3 H2 6591 0.654 9.111 10.659 -3.7505 0.0008 -1.7554 15028TIP3 OH2 6592 11.544 0.091 3.308 -0.8503 0.1945 0.3101 15028TIP3 H1 6593 11.567 0.135 3.391 0.1831 0.1059 0.0862 15028TIP3 H2 6594 11.483 0.022 3.334 -0.4374 0.0811 1.0275 15029TIP3 OH2 6595 9.607 9.242 1.113 0.3408 0.2824 0.7329 15029TIP3 H1 6596 9.554 9.166 1.090 -0.6503 0.6078 1.8798 15029TIP3 H2 6597 9.624 9.286 1.029 -0.4185 -0.3275 0.2511 15030TIP3 OH2 6598 5.136 9.110 8.143 0.0873 -0.0390 0.2465 15030TIP3 H1 6599 5.093 9.032 8.108 0.5313 -0.2869 0.2500 15030TIP3 H2 6600 5.200 9.076 8.205 1.9464 0.1431 -1.4519 15031TIP3 OH2 6601 1.498 11.214 10.271 0.0426 -0.1807 -0.1163 15031TIP3 H1 6602 1.527 11.200 10.181 0.5135 -0.6337 0.0976 15031TIP3 H2 6603 1.574 11.190 10.324 -0.2215 0.1104 0.4005 15032TIP3 OH2 6604 5.442 5.048 8.683 0.2734 0.1984 -0.1614 15032TIP3 H1 6605 5.362 5.078 8.727 0.6658 0.4821 0.3735 15032TIP3 H2 6606 5.442 4.953 8.697 0.9527 0.4074 1.4361 15033TIP3 OH2 6607 6.399 5.639 10.490 -0.7548 -0.5457 -0.3393 15033TIP3 H1 6608 6.394 5.685 10.406 0.3718 -1.1745 -0.7786 15033TIP3 H2 6609 6.490 5.609 10.495 -0.2373 1.1381 2.0108 15034TIP3 OH2 6610 2.144 11.504 8.318 0.3417 0.2862 0.3563 15034TIP3 H1 6611 2.156 11.443 8.245 -0.0270 -1.4210 1.6566 15034TIP3 H2 6612 2.233 11.516 8.353 0.4992 0.9986 -0.2587 15035TIP3 OH2 6613 0.938 3.882 9.348 -0.3262 -0.4740 1.0926 15035TIP3 H1 6614 0.990 3.813 9.389 -0.3168 0.7349 3.2933 15035TIP3 H2 6615 0.878 3.910 9.417 -0.9176 1.1225 -0.0222 15036TIP3 OH2 6616 3.473 2.161 3.437 -0.3801 0.0452 -0.1435 15036TIP3 H1 6617 3.510 2.077 3.408 0.7294 0.3471 0.3426 15036TIP3 H2 6618 3.389 2.138 3.476 0.2997 -0.9791 0.8001 15037TIP3 OH2 6619 7.593 3.908 1.240 -0.9135 0.7325 -0.1138 15037TIP3 H1 6620 7.634 3.940 1.321 1.0266 -1.0490 -0.2857 15037TIP3 H2 6621 7.615 3.974 1.175 2.4203 -0.3992 -0.3296 15038TIP3 OH2 6622 7.808 3.533 8.744 -0.0413 0.1087 -0.2158 15038TIP3 H1 6623 7.723 3.533 8.699 -1.5638 1.0852 2.4458 15038TIP3 H2 6624 7.860 3.598 8.697 -1.4946 0.9903 -0.6761 15039TIP3 OH2 6625 11.141 7.015 9.400 0.2787 -0.1537 0.2282 15039TIP3 H1 6626 11.197 7.085 9.434 0.7886 -0.0521 -0.7979 15039TIP3 H2 6627 11.200 6.941 9.387 0.0797 -0.2113 -0.3692 15040TIP3 OH2 6628 7.499 6.722 9.006 -0.4891 -0.1221 0.3666 15040TIP3 H1 6629 7.557 6.744 9.079 0.1980 -0.1866 -0.1508 15040TIP3 H2 6630 7.557 6.717 8.930 -0.8453 -2.1051 0.1662 15041TIP3 OH2 6631 10.323 11.773 9.088 -0.5894 0.0484 0.2426 15041TIP3 H1 6632 10.293 11.863 9.101 1.0224 0.7855 -0.7851 15041TIP3 H2 6633 10.379 11.778 9.011 0.6022 -1.5806 0.9514 15042TIP3 OH2 6634 3.036 10.686 2.679 -0.0094 0.0311 0.0276 15042TIP3 H1 6635 3.103 10.738 2.635 0.7228 -1.0358 -0.1589 15042TIP3 H2 6636 3.080 10.651 2.756 0.2447 -2.1819 -1.0614 15043TIP3 OH2 6637 5.911 8.562 8.356 -0.5669 -0.2534 -0.1052 15043TIP3 H1 6638 6.002 8.567 8.328 0.1939 0.3263 2.2045 15043TIP3 H2 6639 5.866 8.629 8.304 0.2915 -0.6111 -1.3378 15044TIP3 OH2 6640 3.129 2.037 9.357 -0.3260 0.6180 0.2451 15044TIP3 H1 6641 3.139 2.091 9.436 -0.2535 -1.4400 1.7399 15044TIP3 H2 6642 3.035 2.020 9.351 -0.1046 -1.7881 1.8446 15045TIP3 OH2 6643 6.903 3.673 10.810 0.1283 -0.0448 -0.2349 15045TIP3 H1 6644 6.942 3.699 10.893 3.1276 -1.4842 -1.0726 15045TIP3 H2 6645 6.860 3.752 10.778 0.4401 1.0223 1.8080 15046TIP3 OH2 6646 1.237 3.361 6.858 0.1766 -0.5432 -0.1543 15046TIP3 H1 6647 1.297 3.413 6.912 0.7304 -0.6861 -0.6280 15046TIP3 H2 6648 1.172 3.425 6.827 -2.4504 -1.0059 3.6727 15047TIP3 OH2 6649 2.675 0.301 9.206 -0.4385 0.1675 0.3298 15047TIP3 H1 6650 2.758 0.266 9.236 -0.4129 1.7961 2.3385 15047TIP3 H2 6651 2.663 0.262 9.119 1.8720 -0.9216 0.4242 15048TIP3 OH2 6652 10.373 1.317 7.548 -0.6291 0.2718 0.3872 15048TIP3 H1 6653 10.343 1.405 7.570 -3.6383 -0.3380 -0.7842 15048TIP3 H2 6654 10.318 1.259 7.600 -0.5444 -0.9495 -0.8281 15049TIP3 OH2 6655 11.661 12.129 0.838 -0.1929 -0.3028 -0.2522 15049TIP3 H1 6656 11.655 12.152 0.931 2.5193 -0.2535 -0.0042 15049TIP3 H2 6657 11.614 12.046 0.830 0.6686 -1.0038 1.4689 15050TIP3 OH2 6658 9.176 12.107 0.802 -0.3273 0.1884 0.1472 15050TIP3 H1 6659 9.230 0.017 0.789 0.2225 0.0601 1.4545 15050TIP3 H2 6660 9.093 12.128 0.760 0.6265 0.4956 -1.6913 15051TIP3 OH2 6661 9.487 10.802 9.209 0.1851 0.3332 0.0762 15051TIP3 H1 6662 9.562 10.744 9.221 -0.6959 -1.0433 -0.8598 15051TIP3 H2 6663 9.505 10.848 9.127 1.4492 2.3537 1.3952 15052TIP3 OH2 6664 10.425 6.872 9.868 0.1887 0.4182 0.4329 15052TIP3 H1 6665 10.369 6.943 9.836 -0.3323 -0.0863 0.2028 15052TIP3 H2 6666 10.468 6.839 9.790 -0.5077 -0.3166 0.3455 15053TIP3 OH2 6667 1.426 10.819 10.955 -0.3217 0.0778 -0.2374 15053TIP3 H1 6668 1.367 10.865 11.014 -0.6404 -0.3535 -0.2141 15053TIP3 H2 6669 1.438 10.879 10.881 -0.0481 0.5497 0.1907 15054TIP3 OH2 6670 11.360 5.832 8.813 0.2353 0.1908 0.3112 15054TIP3 H1 6671 11.310 5.751 8.822 -0.2299 0.0662 -2.4859 15054TIP3 H2 6672 11.303 5.890 8.761 0.6502 2.2764 2.0290 15055TIP3 OH2 6673 3.544 6.445 8.376 -0.3499 0.5242 0.1687 15055TIP3 H1 6674 3.550 6.496 8.296 0.1513 1.8120 1.0009 15055TIP3 H2 6675 3.463 6.395 8.367 0.3449 -0.3611 -1.6961 15056TIP3 OH2 6676 1.323 1.935 10.091 0.1662 -0.3988 -0.7015 15056TIP3 H1 6677 1.315 1.841 10.101 -0.9938 -0.2048 0.5241 15056TIP3 H2 6678 1.294 1.971 10.175 1.7297 1.0169 -0.7047 15057TIP3 OH2 6679 2.746 3.495 10.644 -0.1179 -0.3207 -0.3163 15057TIP3 H1 6680 2.653 3.471 10.642 0.3239 -2.1752 -0.1996 15057TIP3 H2 6681 2.746 3.591 10.644 -2.0183 -0.2857 -0.5543 15058TIP3 OH2 6682 0.250 1.371 3.705 0.5928 0.7896 0.0197 15058TIP3 H1 6683 0.281 1.446 3.654 0.7252 1.2840 0.8165 15058TIP3 H2 6684 0.165 1.349 3.667 0.4363 1.5097 -0.0561 15059TIP3 OH2 6685 11.648 8.282 2.902 -0.2155 -0.7272 -0.5641 15059TIP3 H1 6686 11.555 8.258 2.904 -0.5689 0.6635 1.1427 15059TIP3 H2 6687 11.688 8.227 2.969 -0.8831 2.5302 2.7626 15060TIP3 OH2 6688 7.763 7.360 8.148 0.1372 0.6300 0.4800 15060TIP3 H1 6689 7.768 7.270 8.118 1.2790 0.8856 -0.1449 15060TIP3 H2 6690 7.853 7.383 8.169 -0.2120 1.4725 1.1127 15061TIP3 OH2 6691 0.596 9.672 8.091 0.0524 -0.1807 -0.0284 15061TIP3 H1 6692 0.575 9.709 8.006 -3.2917 -0.5416 0.5039 15061TIP3 H2 6693 0.691 9.658 8.089 0.1274 0.1028 -3.5279 15062TIP3 OH2 6694 3.330 4.638 2.022 -0.3361 -0.5135 0.1781 15062TIP3 H1 6695 3.381 4.608 1.947 0.5733 -0.3407 0.7120 15062TIP3 H2 6696 3.382 4.612 2.098 0.5757 2.4175 0.6935 15063TIP3 OH2 6697 6.217 2.517 8.058 -0.0313 -0.4367 -0.4925 15063TIP3 H1 6698 6.223 2.421 8.055 1.9802 -0.4529 1.6234 15063TIP3 H2 6699 6.299 2.547 8.020 0.1856 0.3687 0.5722 15064TIP3 OH2 6700 4.920 9.003 8.004 -0.3067 0.4503 0.2073 15064TIP3 H1 6701 4.869 8.966 8.077 -1.9869 0.2063 -1.0312 15064TIP3 H2 6702 4.935 9.094 8.030 1.8099 -0.3842 2.2097 15065TIP3 OH2 6703 11.939 4.738 10.980 -0.3756 0.3954 0.1995 15065TIP3 H1 6704 11.979 4.658 11.015 -0.7656 0.1365 0.0520 15065TIP3 H2 6705 11.873 4.707 10.918 -1.1165 0.8229 0.7776 15066TIP3 OH2 6706 3.423 9.949 7.464 0.1055 0.3267 0.2027 15066TIP3 H1 6707 3.387 10.011 7.400 1.4131 0.2287 -0.6514 15066TIP3 H2 6708 3.353 9.885 7.476 -0.1374 0.2975 -1.2082 15067TIP3 OH2 6709 1.339 6.543 3.203 -0.1874 -0.0061 -0.2478 15067TIP3 H1 6710 1.416 6.546 3.146 0.6530 -1.1107 0.7682 15067TIP3 H2 6711 1.318 6.635 3.219 1.5174 0.3441 0.1877 15068TIP3 OH2 6712 11.671 2.156 0.287 -0.0129 0.2671 -0.2480 15068TIP3 H1 6713 11.619 2.090 0.333 -0.0038 -0.5308 -1.3368 15068TIP3 H2 6714 11.700 2.112 0.207 -1.0408 1.9472 -1.6375 15069TIP3 OH2 6715 11.125 7.909 8.704 -0.0749 1.0110 0.4434 15069TIP3 H1 6716 11.127 7.816 8.727 -0.2458 1.1792 1.1377 15069TIP3 H2 6717 11.217 7.935 8.704 -0.1448 1.3540 2.3641 15070TIP3 OH2 6718 5.699 7.616 10.954 0.2134 0.0654 -0.4275 15070TIP3 H1 6719 5.681 7.595 10.862 -0.0590 -2.0299 0.0608 15070TIP3 H2 6720 5.793 7.630 10.957 0.4023 -1.0520 -0.8236 15071TIP3 OH2 6721 0.200 2.437 10.887 -0.0941 -0.8235 -0.1037 15071TIP3 H1 6722 0.207 2.405 10.977 0.8811 -0.4734 -0.0451 15071TIP3 H2 6723 0.119 2.398 10.854 -1.0523 -0.0500 1.2842 15072TIP3 OH2 6724 11.635 5.777 1.748 0.7321 -0.3583 -0.8887 15072TIP3 H1 6725 11.688 5.776 1.827 -0.9540 1.6255 0.3766 15072TIP3 H2 6726 11.674 5.844 1.693 -0.2027 0.8999 -0.0787 15073TIP3 OH2 6727 6.413 9.251 3.474 -0.0840 -0.4576 -0.0826 15073TIP3 H1 6728 6.434 9.300 3.554 0.6199 -2.4098 1.0103 15073TIP3 H2 6729 6.358 9.310 3.423 -0.3733 0.9419 1.7498 15074TIP3 OH2 6730 10.861 11.407 2.417 0.1074 -0.3011 0.0519 15074TIP3 H1 6731 10.936 11.362 2.456 0.0591 -1.3294 -0.9910 15074TIP3 H2 6732 10.791 11.342 2.418 -0.6151 0.4558 0.4680 15075TIP3 OH2 6733 9.288 8.793 11.044 -0.2866 -0.2585 0.1154 15075TIP3 H1 6734 9.369 8.809 10.995 -0.7139 1.5445 -0.0712 15075TIP3 H2 6735 9.220 8.788 10.977 -0.7800 1.5714 0.4377 15076TIP3 OH2 6736 9.087 8.273 0.813 -0.0336 0.2941 0.3583 15076TIP3 H1 6737 9.009 8.323 0.839 -0.2601 -0.5525 1.3765 15076TIP3 H2 6738 9.054 8.187 0.790 0.4960 0.2431 -0.2298 15077TIP3 OH2 6739 5.790 6.695 9.392 -0.4494 -0.4543 -0.3009 15077TIP3 H1 6740 5.761 6.605 9.408 -2.4070 0.0384 -0.8016 15077TIP3 H2 6741 5.712 6.749 9.406 -0.2414 0.8219 -3.1656 15078TIP3 OH2 6742 7.971 4.408 7.726 0.5339 0.0967 -0.2337 15078TIP3 H1 6743 7.994 4.441 7.639 -0.0827 0.5405 -0.2320 15078TIP3 H2 6744 8.023 4.461 7.786 -0.2658 0.9105 -0.2458 15079TIP3 OH2 6745 11.237 9.035 1.532 0.4990 -0.1455 0.1298 15079TIP3 H1 6746 11.229 9.125 1.500 0.6146 0.1858 1.0085 15079TIP3 H2 6747 11.331 9.017 1.528 0.4117 -0.4906 -0.7074 15080TIP3 OH2 6748 3.957 3.949 9.576 -1.1090 0.1791 0.4348 15080TIP3 H1 6749 3.880 3.995 9.544 -0.7670 0.1901 -0.3859 15080TIP3 H2 6750 3.934 3.856 9.569 0.7290 -0.2285 -4.9180 15081TIP3 OH2 6751 4.741 6.058 0.622 -0.2890 0.0332 0.4196 15081TIP3 H1 6752 4.752 6.152 0.636 0.0851 0.3527 -1.7734 15081TIP3 H2 6753 4.725 6.049 0.528 4.1447 -2.4011 -0.3977 15082TIP3 OH2 6754 4.380 8.121 8.818 0.3228 -0.3770 0.5876 15082TIP3 H1 6755 4.312 8.187 8.801 -0.7114 -1.2046 1.3609 15082TIP3 H2 6756 4.407 8.092 8.732 0.8979 1.1467 0.2242 15083TIP3 OH2 6757 8.625 11.260 10.532 -0.3884 -0.2029 0.8128 15083TIP3 H1 6758 8.626 11.210 10.613 -0.8555 0.2936 1.1273 15083TIP3 H2 6759 8.627 11.352 10.560 1.2463 -0.0280 0.2367 15084TIP3 OH2 6760 0.813 5.057 9.059 -0.0909 0.6433 0.4792 15084TIP3 H1 6761 0.787 5.117 8.990 -1.3249 0.7668 1.0175 15084TIP3 H2 6762 0.829 5.113 9.135 1.5961 0.5456 0.2353 15085TIP3 OH2 6763 4.606 2.901 1.081 -0.3896 0.1409 0.1511 15085TIP3 H1 6764 4.634 2.875 0.993 -0.6940 0.0175 0.0881 15085TIP3 H2 6765 4.606 2.819 1.131 1.1080 0.4210 0.6404 15086TIP3 OH2 6766 7.413 6.177 9.136 -0.1751 -0.3062 0.1815 15086TIP3 H1 6767 7.353 6.134 9.198 0.8520 0.3451 1.6700 15086TIP3 H2 6768 7.419 6.115 9.063 0.7201 -2.4314 1.9419 15087TIP3 OH2 6769 0.213 0.005 10.385 0.1718 -0.0505 0.3543 15087TIP3 H1 6770 0.222 12.107 10.453 2.3418 -0.8075 -0.5630 15087TIP3 H2 6771 0.207 12.122 10.303 1.9195 0.8159 -0.3720 15088TIP3 OH2 6772 9.659 8.709 1.605 0.3340 -0.6040 -0.2028 15088TIP3 H1 6773 9.677 8.771 1.534 0.4409 -0.8461 -0.3917 15088TIP3 H2 6774 9.571 8.676 1.586 0.1621 -0.3019 0.0566 15089TIP3 OH2 6775 3.115 5.121 0.014 -0.5677 0.5519 -0.2220 15089TIP3 H1 6776 3.082 5.045 11.035 -0.2391 0.9245 -1.0908 15089TIP3 H2 6777 3.210 5.110 0.014 -0.6197 -0.1742 1.6645 15090TIP3 OH2 6778 8.389 8.532 1.310 0.3429 -0.4342 -0.4370 15090TIP3 H1 6779 8.464 8.481 1.281 0.7063 -1.1336 1.5601 15090TIP3 H2 6780 8.319 8.467 1.320 0.2341 -0.2232 0.1936 15091TIP3 OH2 6781 10.998 7.490 0.050 -0.0250 0.0532 -0.1041 15091TIP3 H1 6782 10.963 7.577 0.032 -0.7691 0.3016 2.1630 15091TIP3 H2 6783 10.963 7.435 11.049 0.3741 1.5002 -1.5254 15092TIP3 OH2 6784 4.882 10.632 2.099 -0.4704 0.7691 0.0829 15092TIP3 H1 6785 4.810 10.568 2.091 -1.8489 1.9302 2.2494 15092TIP3 H2 6786 4.959 10.578 2.118 -0.8273 -0.4719 -1.7535 15093TIP3 OH2 6787 7.006 11.148 8.331 0.0953 0.1169 -0.4825 15093TIP3 H1 6788 7.099 11.138 8.352 0.0158 1.8985 0.9467 15093TIP3 H2 6789 6.978 11.224 8.381 -1.9407 0.1746 -1.5936 15094TIP3 OH2 6790 5.602 4.449 8.451 -0.2061 0.0540 0.2803 15094TIP3 H1 6791 5.691 4.414 8.455 1.0633 3.0504 4.0305 15094TIP3 H2 6792 5.612 4.536 8.410 -1.6525 -0.0495 -0.3624 15095TIP3 OH2 6793 9.880 0.959 8.268 -0.8281 0.0188 -0.0439 15095TIP3 H1 6794 9.789 0.989 8.268 -1.2668 -0.9816 3.0602 15095TIP3 H2 6795 9.876 0.870 8.304 1.4323 0.2379 0.9478 15096TIP3 OH2 6796 9.487 10.149 1.704 -0.7736 0.2214 0.3495 15096TIP3 H1 6797 9.539 10.220 1.741 -0.5636 0.0149 0.4511 15096TIP3 H2 6798 9.463 10.180 1.617 0.3152 -0.0638 -0.0679 15097TIP3 OH2 6799 4.616 2.197 3.642 0.1046 0.3065 -0.5092 15097TIP3 H1 6800 4.651 2.161 3.724 -1.4559 -1.9847 -0.7657 15097TIP3 H2 6801 4.634 2.291 3.648 -0.1260 0.2612 2.5453 15098TIP3 OH2 6802 7.344 11.659 10.647 0.6042 -0.1379 1.2296 15098TIP3 H1 6803 7.274 11.593 10.647 -0.8288 1.2981 0.1734 15098TIP3 H2 6804 7.334 11.705 10.730 0.2026 0.1540 1.0204 15099TIP3 OH2 6805 7.055 2.193 8.055 -0.1227 0.0693 -0.1040 15099TIP3 H1 6806 7.129 2.174 8.112 0.2573 0.1261 -0.5717 15099TIP3 H2 6807 7.094 2.205 7.968 -0.5946 0.8049 -0.2229 15100TIP3 OH2 6808 1.571 2.538 9.360 -0.1072 0.0096 0.4241 15100TIP3 H1 6809 1.655 2.576 9.332 0.6175 -1.6996 0.1839 15100TIP3 H2 6810 1.554 2.579 9.445 1.9655 -1.0159 1.3931 15101TIP3 OH2 6811 3.640 11.640 1.373 0.4936 1.1249 -0.2859 15101TIP3 H1 6812 3.698 11.568 1.352 -1.4401 -0.9516 1.0507 15101TIP3 H2 6813 3.687 11.690 1.440 0.9716 -0.2036 0.4086 15102TIP3 OH2 6814 9.721 10.323 0.182 -0.4336 -1.1663 0.2357 15102TIP3 H1 6815 9.814 10.331 0.163 -0.6124 -1.5794 -0.8616 15102TIP3 H2 6816 9.717 10.262 0.256 0.1941 -0.6649 0.6883 15103TIP3 OH2 6817 9.345 5.282 0.610 -0.0361 -0.4317 0.6278 15103TIP3 H1 6818 9.270 5.253 0.662 -1.3342 -0.1811 -0.9999 15103TIP3 H2 6819 9.324 5.373 0.587 2.1212 0.6324 2.4250 15104TIP3 OH2 6820 6.593 3.696 9.276 -0.3361 1.0526 0.2525 15104TIP3 H1 6821 6.611 3.603 9.279 -0.7700 0.8826 -1.3877 15104TIP3 H2 6822 6.554 3.716 9.361 1.9837 0.2749 1.5949 15105TIP3 OH2 6823 4.408 3.230 2.387 -0.2402 -0.2769 0.1374 15105TIP3 H1 6824 4.318 3.205 2.364 -0.2580 0.1412 -0.2757 15105TIP3 H2 6825 4.407 3.236 2.482 -0.9639 0.8096 0.0873 15106TIP3 OH2 6826 1.075 0.341 4.098 0.7033 -0.4104 0.5748 15106TIP3 H1 6827 1.104 0.250 4.092 1.2684 -0.4195 2.6353 15106TIP3 H2 6828 1.144 0.391 4.054 -0.1460 -1.0141 -1.5462 15107TIP3 OH2 6829 6.913 9.290 8.544 0.1002 0.0885 -0.4294 15107TIP3 H1 6830 6.937 9.270 8.634 3.0265 1.0332 -0.9041 15107TIP3 H2 6831 6.897 9.385 8.544 2.5118 0.5536 -1.2942 15108TIP3 OH2 6832 5.903 3.069 3.545 0.7199 -0.2369 0.2310 15108TIP3 H1 6833 5.836 3.013 3.584 1.0730 0.6884 2.2957 15108TIP3 H2 6834 5.979 3.059 3.601 1.7240 0.1410 -1.0165 15109TIP3 OH2 6835 1.317 5.209 2.143 0.0308 -0.2676 -0.8669 15109TIP3 H1 6836 1.362 5.132 2.179 -0.7516 1.0071 3.2803 15109TIP3 H2 6837 1.276 5.176 2.062 1.1593 -3.7152 -0.2168 15110TIP3 OH2 6838 4.372 1.418 11.022 0.0290 0.0615 -0.7365 15110TIP3 H1 6839 4.331 1.472 0.021 1.0735 -1.3701 1.1575 15110TIP3 H2 6840 4.411 1.345 0.002 0.3267 -1.3699 -2.9760 15111TIP3 OH2 6841 10.737 10.460 10.794 -0.0018 0.4703 0.4389 15111TIP3 H1 6842 10.774 10.453 10.706 -0.6397 1.9970 0.0206 15111TIP3 H2 6843 10.807 10.431 10.852 0.0136 -1.8197 -0.6157 15112TIP3 OH2 6844 2.549 1.696 10.053 -0.1773 0.7415 -0.2842 15112TIP3 H1 6845 2.528 1.762 10.119 -0.6535 1.6072 -1.2730 15112TIP3 H2 6846 2.560 1.746 9.972 0.7192 -0.2631 -0.8009 15113TIP3 OH2 6847 8.138 3.643 7.977 0.4161 0.0384 0.1734 15113TIP3 H1 6848 8.083 3.658 7.900 -0.6488 0.7023 1.0301 15113TIP3 H2 6849 8.162 3.731 8.007 1.0499 -0.2178 0.4358 15114TIP3 OH2 6850 5.133 5.364 7.750 0.3655 0.2909 -0.6545 15114TIP3 H1 6851 5.217 5.400 7.721 1.0052 0.6335 1.4653 15114TIP3 H2 6852 5.068 5.425 7.717 1.1662 1.4720 -0.1105 15115TIP3 OH2 6853 5.862 12.144 0.633 -0.2628 0.8286 -0.1806 15115TIP3 H1 6854 5.862 0.056 0.580 0.8708 0.8759 -0.1357 15115TIP3 H2 6855 5.816 12.168 0.713 1.8778 2.0957 0.7548 15116TIP3 OH2 6856 1.249 1.522 9.973 0.3790 -0.7467 -0.2409 15116TIP3 H1 6857 1.226 1.558 10.059 -0.9619 1.8556 -1.5501 15116TIP3 H2 6858 1.344 1.523 9.971 0.4284 -0.7620 1.1667 15117TIP3 OH2 6859 9.433 1.198 11.030 -0.1183 -0.2456 0.4949 15117TIP3 H1 6860 9.358 1.152 11.068 -0.1701 -0.3360 0.2847 15117TIP3 H2 6861 9.397 1.244 10.953 0.2221 -1.0441 -0.1538 15118TIP3 OH2 6862 12.016 3.650 7.112 0.2145 0.0239 -0.2628 15118TIP3 H1 6863 11.927 3.632 7.144 -0.3856 -0.1901 -1.9330 15118TIP3 H2 6864 12.008 3.733 7.065 0.9666 0.1167 -0.2402 15119TIP3 OH2 6865 4.990 0.644 10.914 -0.3857 -0.6377 -0.0182 15119TIP3 H1 6866 4.978 0.714 10.850 0.2645 -0.6132 -0.1168 15119TIP3 H2 6867 5.085 0.642 10.930 -0.3074 -1.9661 -0.5467 15120TIP3 OH2 6868 11.952 6.224 2.182 0.3041 0.0814 -0.5471 15120TIP3 H1 6869 12.039 6.201 2.149 1.5791 2.9578 0.4686 15120TIP3 H2 6870 11.969 6.278 2.259 -2.4401 0.2267 0.0777 15121TIP3 OH2 6871 4.440 11.839 1.598 0.5223 0.2898 -0.3427 15121TIP3 H1 6872 4.529 11.839 1.562 0.7847 0.3291 0.2998 15121TIP3 H2 6873 4.451 11.816 1.690 0.1280 2.5747 0.3365 15122TIP3 OH2 6874 5.499 9.269 9.375 0.2738 0.3094 0.4116 15122TIP3 H1 6875 5.416 9.305 9.344 0.2871 0.6850 0.7999 15122TIP3 H2 6876 5.564 9.304 9.314 0.1111 -0.2543 -0.0932 15123TIP3 OH2 6877 6.840 9.775 1.267 -0.0995 -0.1827 0.0554 15123TIP3 H1 6878 6.768 9.815 1.218 -0.1363 -1.8244 -1.3373 15123TIP3 H2 6879 6.919 9.816 1.232 -0.1010 -1.5817 -1.7234 15124TIP3 OH2 6880 1.440 11.338 0.425 0.0119 0.2084 0.4101 15124TIP3 H1 6881 1.409 11.305 0.509 -0.4755 1.1692 0.6144 15124TIP3 H2 6882 1.361 11.365 0.379 0.4476 2.4149 0.8247 15125TIP3 OH2 6883 3.789 0.343 7.094 -0.3553 -0.4869 0.3185 15125TIP3 H1 6884 3.799 0.270 7.155 0.3856 -0.6640 0.0021 15125TIP3 H2 6885 3.862 0.333 7.033 -0.3265 0.4318 0.1824 15126TIP3 OH2 6886 1.017 8.790 0.334 0.7077 -0.3653 0.2053 15126TIP3 H1 6887 0.958 8.828 0.269 0.9467 -1.1538 -0.4914 15126TIP3 H2 6888 0.961 8.732 0.386 -0.3535 2.9163 3.1958 15127TIP3 OH2 6889 6.695 8.690 0.779 0.2107 -0.2543 0.3141 15127TIP3 H1 6890 6.788 8.677 0.760 -0.4628 -2.4186 -2.0012 15127TIP3 H2 6891 6.688 8.783 0.802 2.9111 -0.0390 0.5270 15128TIP3 OH2 6892 4.210 10.496 7.099 -0.5768 0.0023 -0.3982 15128TIP3 H1 6893 4.152 10.457 7.165 -1.0410 -1.1099 -1.4188 15128TIP3 H2 6894 4.205 10.436 7.025 2.5036 -0.5512 -0.2580 15129TIP3 OH2 6895 0.842 0.960 3.664 0.1538 -0.1371 0.4332 15129TIP3 H1 6896 0.912 1.018 3.695 -1.1137 1.4879 0.3951 15129TIP3 H2 6897 0.774 0.968 3.731 -1.0948 0.4753 -0.8632 15130TIP3 OH2 6898 6.057 4.263 8.327 0.4367 -0.0323 0.6074 15130TIP3 H1 6899 6.146 4.280 8.359 1.1358 0.3213 -1.4018 15130TIP3 H2 6900 6.035 4.340 8.275 -1.8468 0.7568 2.5598 15131TIP3 OH2 6901 9.561 9.725 9.748 -0.1678 0.6283 -0.2907 15131TIP3 H1 6902 9.635 9.771 9.786 -0.9347 0.5616 1.3886 15131TIP3 H2 6903 9.484 9.776 9.775 -0.9005 -0.6201 0.1128 15132TIP3 OH2 6904 3.089 5.943 0.154 -0.4083 -0.2766 -0.0298 15132TIP3 H1 6905 3.160 5.955 0.216 0.2169 -1.7786 -0.3968 15132TIP3 H2 6906 3.097 5.851 0.127 -1.1642 0.1202 -1.7048 15133TIP3 OH2 6907 8.234 11.240 9.539 0.3135 0.2703 -0.4502 15133TIP3 H1 6908 8.194 11.284 9.465 1.3335 -2.1312 -2.5943 15133TIP3 H2 6909 8.234 11.147 9.515 0.1575 -0.7261 2.8533 15134TIP3 OH2 6910 4.380 9.795 8.666 -0.2067 -0.2045 0.0453 15134TIP3 H1 6911 4.383 9.850 8.745 0.3587 0.3330 -0.3431 15134TIP3 H2 6912 4.466 9.805 8.626 -0.1788 -1.2022 -0.1665 15135TIP3 OH2 6913 9.238 11.216 2.266 0.1934 -0.2286 -0.4679 15135TIP3 H1 6914 9.239 11.162 2.187 -1.6361 -0.9148 -0.0890 15135TIP3 H2 6915 9.146 11.239 2.278 0.3193 -0.6717 1.7976 15136TIP3 OH2 6916 4.450 9.973 8.360 -0.1622 0.1749 -0.7819 15136TIP3 H1 6917 4.435 9.985 8.454 -0.3548 -0.4483 -0.7268 15136TIP3 H2 6918 4.533 9.926 8.356 0.0997 0.6423 -0.9498 15137TIP3 OH2 6919 11.435 10.521 8.422 0.0939 0.1459 0.4805 15137TIP3 H1 6920 11.415 10.451 8.361 -0.4327 -0.4238 1.2794 15137TIP3 H2 6921 11.354 10.533 8.472 -0.4902 2.6750 -0.9241 15138TIP3 OH2 6922 3.522 4.370 9.642 0.6618 0.1637 0.4779 15138TIP3 H1 6923 3.523 4.281 9.677 -2.4274 -0.2089 -0.1002 15138TIP3 H2 6924 3.430 4.397 9.646 1.6474 3.9105 1.9213 15139TIP3 OH2 6925 11.685 7.727 8.962 0.0779 -0.1767 -0.2856 15139TIP3 H1 6926 11.728 7.699 9.043 -1.9042 -0.3240 0.7569 15139TIP3 H2 6927 11.712 7.661 8.898 0.1977 -1.1170 0.7009 15140TIP3 OH2 6928 8.096 2.654 7.663 0.2454 0.0501 0.9592 15140TIP3 H1 6929 8.052 2.569 7.668 -1.3519 0.8544 1.3095 15140TIP3 H2 6930 8.032 2.712 7.620 2.2188 0.5350 -1.5872 15141TIP3 OH2 6931 7.032 9.670 0.474 -0.3686 -0.1355 0.3074 15141TIP3 H1 6932 7.074 9.589 0.445 0.2735 0.2936 0.0080 15141TIP3 H2 6933 7.010 9.655 0.566 -2.0943 -1.3857 -0.2625 15142TIP3 OH2 6934 2.928 6.910 3.445 0.6464 -0.1190 0.2371 15142TIP3 H1 6935 2.985 6.842 3.480 -1.4380 -2.3016 -0.3296 15142TIP3 H2 6936 2.974 6.943 3.367 1.5606 -1.1046 0.3441 15143TIP3 OH2 6937 12.011 6.049 7.074 -0.2763 -0.2724 -0.3287 15143TIP3 H1 6938 11.978 6.115 7.134 -0.1005 -0.4957 0.0216 15143TIP3 H2 6939 12.009 6.090 6.988 2.2480 1.1354 0.1843 15144TIP3 OH2 6940 6.630 11.629 10.341 -0.3308 0.0092 -1.0636 15144TIP3 H1 6941 6.718 11.595 10.361 -0.9079 -0.7955 0.2156 15144TIP3 H2 6942 6.633 11.720 10.368 -0.2039 -0.3056 0.0152 15145TIP3 OH2 6943 8.161 7.414 8.523 0.2430 -0.5833 0.0390 15145TIP3 H1 6944 8.254 7.434 8.530 0.1557 0.9350 -2.1754 15145TIP3 H2 6945 8.157 7.328 8.482 0.6564 -0.7671 0.3834 15146TIP3 OH2 6946 11.688 11.162 10.636 -0.0171 -0.0590 0.0518 15146TIP3 H1 6947 11.608 11.128 10.597 0.0086 -0.0731 0.0107 15146TIP3 H2 6948 11.756 11.101 10.609 -0.1584 -0.6145 0.9371 15147TIP3 OH2 6949 7.697 5.902 0.642 -0.4325 -0.0768 -0.1301 15147TIP3 H1 6950 7.722 5.897 0.734 -0.4311 1.8716 0.0109 15147TIP3 H2 6951 7.776 5.928 0.597 -0.1979 -1.8828 -0.8660 15148TIP3 OH2 6952 1.909 2.208 10.179 -0.4269 -0.1076 0.0858 15148TIP3 H1 6953 1.929 2.231 10.088 -1.0906 -0.1758 -0.0852 15148TIP3 H2 6954 1.931 2.115 10.185 -1.1919 -0.3199 -0.2555 15149TIP3 OH2 6955 2.712 10.450 3.443 -0.4816 0.5797 -0.6900 15149TIP3 H1 6956 2.761 10.532 3.439 -0.2399 0.4148 -1.0978 15149TIP3 H2 6957 2.625 10.476 3.473 0.2424 0.6947 1.4740 15150TIP3 OH2 6958 3.248 11.205 1.479 -0.8195 0.3408 0.1639 15150TIP3 H1 6959 3.202 11.254 1.547 -0.1953 -0.7405 1.4111 15150TIP3 H2 6960 3.240 11.113 1.506 0.9482 0.0253 -0.2520 15151TIP3 OH2 6961 9.923 3.719 8.023 0.1470 0.1210 0.5070 15151TIP3 H1 6962 9.950 3.701 8.114 1.3220 0.3907 0.2332 15151TIP3 H2 6963 10.003 3.751 7.981 -0.4746 0.3241 -0.5407 15152TIP3 OH2 6964 6.375 6.148 11.056 0.0778 0.2333 0.6604 15152TIP3 H1 6965 6.355 6.241 11.060 -3.4685 -0.4098 2.2168 15152TIP3 H2 6966 6.330 6.111 0.064 -1.2090 -3.0592 -1.4723 15153TIP3 OH2 6967 2.136 7.946 9.421 0.1684 0.0502 -0.3937 15153TIP3 H1 6968 2.051 7.910 9.446 -0.8892 2.3014 -0.4811 15153TIP3 H2 6969 2.167 7.991 9.500 1.2008 -0.5601 -0.4329 15154TIP3 OH2 6970 10.091 4.761 10.717 0.4447 -0.4319 0.1635 15154TIP3 H1 6971 10.036 4.789 10.644 1.4792 0.1642 -0.3984 15154TIP3 H2 6972 10.161 4.826 10.721 2.0395 -2.0536 -0.1959 15155TIP3 OH2 6973 3.833 9.936 0.563 0.4653 -0.0474 -0.3221 15155TIP3 H1 6974 3.773 10.002 0.529 -0.0891 -0.9938 -1.2520 15155TIP3 H2 6975 3.793 9.905 0.644 -1.0275 -1.5949 -1.5889 15156TIP3 OH2 6976 2.157 0.213 7.086 0.3050 -0.1200 0.0937 15156TIP3 H1 6977 2.193 0.212 7.175 -0.3158 -0.1699 0.3498 15156TIP3 H2 6978 2.083 0.152 7.090 -0.4355 0.7472 -0.1546 15157TIP3 OH2 6979 4.936 11.424 1.941 -0.1556 0.2295 0.0974 15157TIP3 H1 6980 4.935 11.511 1.980 -2.4144 0.3565 -0.1341 15157TIP3 H2 6981 4.892 11.369 2.005 -0.4872 -0.3405 -0.6124 15158TIP3 OH2 6982 6.656 3.390 0.125 0.0303 0.4114 0.0346 15158TIP3 H1 6983 6.565 3.360 0.127 -0.1975 1.0425 -0.6543 15158TIP3 H2 6984 6.653 3.474 0.079 1.1140 -0.1011 -1.0237 15159TIP3 OH2 6985 9.816 8.372 0.774 -0.6922 -0.0376 0.0440 15159TIP3 H1 6986 9.739 8.412 0.814 -0.5992 0.5548 -0.3629 15159TIP3 H2 6987 9.802 8.381 0.680 0.2706 0.8672 -0.0362 15160TIP3 OH2 6988 8.706 10.810 2.040 0.2075 -0.2396 -0.1944 15160TIP3 H1 6989 8.785 10.857 2.065 -1.0001 1.0231 1.4378 15160TIP3 H2 6990 8.677 10.854 1.959 0.0378 0.7041 0.3648 15161TIP3 OH2 6991 1.415 4.993 2.354 0.1625 0.4332 -0.3676 15161TIP3 H1 6992 1.429 4.910 2.309 -2.7002 -0.8293 0.8318 15161TIP3 H2 6993 1.432 4.974 2.446 -1.6493 0.7962 0.0789 15162TIP3 OH2 6994 1.389 10.520 1.078 -0.4956 0.1033 0.4279 15162TIP3 H1 6995 1.327 10.578 1.121 -0.5185 -0.6111 1.3993 15162TIP3 H2 6996 1.441 10.484 1.150 -0.5311 -1.1157 -0.1392 15163TIP3 OH2 6997 1.238 8.987 8.808 0.0708 -0.0106 0.1543 15163TIP3 H1 6998 1.168 8.995 8.872 -1.3963 1.1306 -1.4982 15163TIP3 H2 6999 1.316 9.019 8.853 -0.8523 0.4989 1.4401 15164TIP3 OH2 7000 0.278 10.949 9.566 0.3583 0.2699 0.3808 15164TIP3 H1 7001 0.290 10.861 9.602 -0.1793 -0.4543 -1.1234 15164TIP3 H2 7002 0.300 10.940 9.474 0.3266 1.7394 0.2147 15165TIP3 OH2 7003 1.400 4.300 1.260 -0.2056 -0.8844 0.0756 15165TIP3 H1 7004 1.331 4.255 1.308 -1.3950 0.4682 -0.3021 15165TIP3 H2 7005 1.361 4.319 1.174 0.2577 0.7796 0.1969 15166TIP3 OH2 7006 11.975 11.743 8.147 0.1424 -0.5319 0.0232 15166TIP3 H1 7007 11.960 11.680 8.076 -2.0096 0.6467 -0.6471 15166TIP3 H2 7008 12.010 11.820 8.103 1.0055 -0.5774 0.5965 15167TIP3 OH2 7009 10.752 6.697 7.879 0.7175 0.0967 0.1621 15167TIP3 H1 7010 10.803 6.688 7.959 2.5157 3.6468 -0.3850 15167TIP3 H2 7011 10.813 6.673 7.808 0.0810 -0.1606 -0.3128 15168TIP3 OH2 7012 4.304 6.810 10.922 -0.4620 0.3414 0.2510 15168TIP3 H1 7013 4.341 6.752 10.856 -0.8870 -0.1221 0.4166 15168TIP3 H2 7014 4.252 6.874 10.873 0.9374 1.3203 -0.0335 15169TIP3 OH2 7015 2.446 12.136 1.588 0.3340 0.0275 0.0819 15169TIP3 H1 7016 2.492 12.144 1.671 -2.3500 2.7358 1.5373 15169TIP3 H2 7017 2.479 0.041 1.535 -0.7356 0.7313 0.3540 15170TIP3 OH2 7018 7.404 7.175 4.218 0.4496 0.0904 -0.3405 15170TIP3 H1 7019 7.435 7.147 4.305 1.1911 3.2778 0.5591 15170TIP3 H2 7020 7.484 7.196 4.170 -0.0430 0.7001 -0.9129 15171TIP3 OH2 7021 5.872 10.884 10.582 -0.4346 0.1205 0.3579 15171TIP3 H1 7022 5.957 10.842 10.594 -0.3545 1.1132 4.7870 15171TIP3 H2 7023 5.809 10.823 10.621 -1.0396 1.4495 1.5762 15172TIP3 OH2 7024 0.929 5.882 0.515 -0.1524 -0.3262 1.0813 15172TIP3 H1 7025 0.961 5.965 0.550 0.7576 0.1823 -0.8661 15172TIP3 H2 7026 1.007 5.835 0.489 -0.7984 -0.2126 -1.2363 15173TIP3 OH2 7027 7.744 7.524 8.706 0.4170 -0.5533 -0.3384 15173TIP3 H1 7028 7.779 7.533 8.618 -1.8390 1.0285 -1.1566 15173TIP3 H2 7029 7.683 7.597 8.716 2.4571 0.9720 3.5323 15174TIP3 OH2 7030 9.191 12.147 8.043 0.3931 0.2038 -0.6062 15174TIP3 H1 7031 9.243 0.044 7.995 0.7702 0.4886 0.1760 15174TIP3 H2 7032 9.120 0.030 8.082 1.4037 0.3956 1.0732 15175TIP3 OH2 7033 6.343 3.843 0.930 -0.2849 0.5052 -0.1851 15175TIP3 H1 7034 6.277 3.812 0.992 1.6205 -0.1706 1.6704 15175TIP3 H2 7035 6.406 3.771 0.926 0.0853 0.8890 -2.3182 15176TIP3 OH2 7036 1.301 0.423 8.569 -0.3254 -0.1403 0.1108 15176TIP3 H1 7037 1.263 0.361 8.507 3.2241 -0.8903 -1.6179 15176TIP3 H2 7038 1.326 0.370 8.645 0.0311 -0.2868 -0.1037 15177TIP3 OH2 7039 3.016 10.308 9.051 0.1707 0.4093 -0.0106 15177TIP3 H1 7040 2.958 10.246 9.007 -0.0915 0.7395 -0.1432 15177TIP3 H2 7041 3.103 10.269 9.046 0.3774 0.9892 -1.9436 15178TIP3 OH2 7042 8.609 3.409 9.821 0.0382 -0.2602 0.3730 15178TIP3 H1 7043 8.647 3.329 9.784 0.3729 -0.0807 0.3273 15178TIP3 H2 7044 8.651 3.480 9.773 -0.7030 -0.0674 -0.0044 15179TIP3 OH2 7045 4.195 2.341 10.566 -0.3427 0.2699 -0.5120 15179TIP3 H1 7046 4.237 2.425 10.547 0.5510 -0.4136 -1.6380 15179TIP3 H2 7047 4.111 2.365 10.606 0.1063 1.6808 -0.3594 15180TIP3 OH2 7048 8.004 4.197 10.420 0.0788 -0.0418 0.6597 15180TIP3 H1 7049 8.043 4.279 10.389 -0.4414 0.7787 2.0859 15180TIP3 H2 7050 8.080 4.142 10.442 0.4731 1.0252 2.1015 15181TIP3 OH2 7051 2.326 2.744 2.235 0.3103 0.8032 0.3319 15181TIP3 H1 7052 2.393 2.702 2.289 1.1034 -1.8493 -2.4043 15181TIP3 H2 7053 2.371 2.765 2.153 -1.3888 2.3620 -0.2759 15182TIP3 OH2 7054 7.072 2.350 8.860 0.0302 0.0800 0.1434 15182TIP3 H1 7055 6.982 2.328 8.888 -0.6421 0.0502 -1.8997 15182TIP3 H2 7056 7.089 2.291 8.787 2.0254 -0.4073 0.9515 15183TIP3 OH2 7057 1.706 3.209 1.206 0.2585 0.1883 -0.5132 15183TIP3 H1 7058 1.773 3.271 1.176 1.1304 -0.3260 0.3345 15183TIP3 H2 7059 1.627 3.236 1.159 0.9111 1.1668 -1.1012 15184TIP3 OH2 7060 0.561 6.169 2.866 0.5041 0.4788 -0.5150 15184TIP3 H1 7061 0.627 6.203 2.806 0.4723 0.2176 -0.6959 15184TIP3 H2 7062 0.478 6.204 2.832 0.3762 -0.4441 -1.1810 15185TIP3 OH2 7063 7.543 5.218 3.695 0.0236 0.0263 0.6635 15185TIP3 H1 7064 7.499 5.292 3.737 -0.9780 -0.5550 0.6808 15185TIP3 H2 7065 7.543 5.239 3.602 -0.4114 -0.0204 0.6508 15186TIP3 OH2 7066 2.482 5.276 10.399 -0.1081 0.5101 0.2618 15186TIP3 H1 7067 2.498 5.288 10.306 -1.0290 -0.0858 0.0111 15186TIP3 H2 7068 2.421 5.346 10.422 0.3949 0.8739 0.5020 15187TIP3 OH2 7069 7.325 6.866 0.486 -0.1220 0.1617 0.3290 15187TIP3 H1 7070 7.274 6.923 0.543 -0.0551 1.8340 -1.2158 15187TIP3 H2 7071 7.260 6.810 0.444 -0.2685 -0.3669 1.2313 15188TIP3 OH2 7072 2.217 7.331 0.694 -0.6475 0.5793 0.2137 15188TIP3 H1 7073 2.208 7.250 0.645 0.2638 -0.0367 1.0014 15188TIP3 H2 7074 2.136 7.339 0.744 0.0446 -0.9561 1.6791 15189TIP3 OH2 7075 11.079 11.961 0.934 -0.1210 0.1417 0.0528 15189TIP3 H1 7076 11.142 11.947 0.863 -0.1841 -1.5232 0.2791 15189TIP3 H2 7077 11.010 12.013 0.894 0.0947 -0.3246 -0.9698 15190TIP3 OH2 7078 0.555 11.113 1.416 -0.5084 0.4636 0.5308 15190TIP3 H1 7079 0.621 11.179 1.391 0.2937 -0.6958 -0.5720 15190TIP3 H2 7080 0.480 11.133 1.360 -0.2249 0.3763 0.1149 15191TIP3 OH2 7081 11.597 1.568 10.491 0.2476 -0.0411 -0.4304 15191TIP3 H1 7082 11.571 1.653 10.457 0.0168 -0.3658 -1.0911 15191TIP3 H2 7083 11.540 1.505 10.445 0.5945 -0.5708 -0.1514 15192TIP3 OH2 7084 10.928 8.776 9.510 0.1386 0.4913 -0.5171 15192TIP3 H1 7085 11.015 8.737 9.514 -0.1275 -0.0370 0.2695 15192TIP3 H2 7086 10.944 8.869 9.494 0.9293 0.7765 1.6924 15193TIP3 OH2 7087 2.480 6.411 8.945 0.3254 0.1175 0.5084 15193TIP3 H1 7088 2.480 6.317 8.962 -0.5367 -0.0215 -0.1928 15193TIP3 H2 7089 2.565 6.428 8.904 -0.1604 -0.6805 -0.9160 15194TIP3 OH2 7090 5.710 4.494 0.689 -0.3662 0.2552 -0.2478 15194TIP3 H1 7091 5.681 4.418 0.738 -2.9889 0.7955 -0.7920 15194TIP3 H2 7092 5.684 4.569 0.742 1.3345 0.8417 -0.1589 15195TIP3 OH2 7093 8.199 5.942 1.626 -0.2539 0.1712 -0.0057 15195TIP3 H1 7094 8.148 5.898 1.694 0.6288 -0.1318 0.4787 15195TIP3 H2 7095 8.239 6.016 1.671 -4.4086 3.7159 -1.4901 15196TIP3 OH2 7096 4.138 0.008 1.552 0.0001 -0.0570 -0.0695 15196TIP3 H1 7097 4.196 0.084 1.558 0.3674 -0.2384 -1.1873 15196TIP3 H2 7098 4.057 0.038 1.592 -0.6157 1.7047 -2.3842 15197TIP3 OH2 7099 11.423 0.426 2.486 -0.2350 -0.4788 -0.1819 15197TIP3 H1 7100 11.409 0.379 2.567 0.3633 0.1758 0.3134 15197TIP3 H2 7101 11.356 0.392 2.426 0.8351 -2.7066 -0.1956 15198TIP3 OH2 7102 9.491 9.521 3.400 0.2062 -0.3030 0.3798 15198TIP3 H1 7103 9.529 9.475 3.325 1.1454 0.7070 0.2119 15198TIP3 H2 7104 9.518 9.469 3.476 0.3668 -0.6096 0.1162 15199TIP3 OH2 7105 2.343 5.629 0.082 -0.4438 -0.2827 0.3483 15199TIP3 H1 7106 2.333 5.716 0.122 -0.5578 -0.2326 0.2127 15199TIP3 H2 7107 2.253 5.601 0.063 -0.3713 -0.1501 -0.2083 15200TIP3 OH2 7108 5.975 10.140 0.569 0.3222 -0.2480 -0.2264 15200TIP3 H1 7109 6.042 10.173 0.628 -0.5365 1.1955 0.0179 15200TIP3 H2 7110 5.945 10.218 0.522 -2.5201 -0.4410 1.0710 15201TIP3 OH2 7111 4.331 10.759 3.767 0.5061 0.2112 0.3514 15201TIP3 H1 7112 4.277 10.778 3.690 1.0465 0.6386 0.0695 15201TIP3 H2 7113 4.297 10.677 3.800 -1.2748 1.1729 1.0368 15202TIP3 OH2 7114 0.845 4.236 3.565 -0.1587 -0.4708 -0.6414 15202TIP3 H1 7115 0.884 4.176 3.629 -0.7114 -0.2577 -0.1025 15202TIP3 H2 7116 0.781 4.182 3.518 -0.3060 -0.4283 -0.4893 15203TIP3 OH2 7117 0.130 7.698 8.002 -0.6110 0.7122 0.0745 15203TIP3 H1 7118 0.193 7.770 7.999 0.9221 -0.5291 1.0756 15203TIP3 H2 7119 0.085 7.709 8.086 -1.7703 1.5974 -0.6398 15204TIP3 OH2 7120 7.754 5.449 8.961 -0.3857 -0.2766 -0.5367 15204TIP3 H1 7121 7.740 5.395 9.039 -1.2304 -2.0108 -1.8229 15204TIP3 H2 7122 7.848 5.462 8.958 0.0017 -2.6764 -0.7615 15205TIP3 OH2 7123 6.572 1.774 2.158 0.1578 0.5247 -0.5039 15205TIP3 H1 7124 6.508 1.744 2.223 0.5748 1.6499 0.4723 15205TIP3 H2 7125 6.650 1.796 2.210 0.6999 0.9188 -1.4606 15206TIP3 OH2 7126 6.655 4.396 9.782 -0.0786 0.3063 0.1127 15206TIP3 H1 7127 6.735 4.347 9.763 0.1126 0.8627 -0.5298 15206TIP3 H2 7128 6.641 4.383 9.876 -0.2319 -1.2810 -0.1025 15207TIP3 OH2 7129 6.145 6.258 8.672 -0.0530 -0.9231 -0.0802 15207TIP3 H1 7130 6.137 6.284 8.764 0.2763 1.8384 -0.7342 15207TIP3 H2 7131 6.065 6.209 8.654 0.1454 -2.0703 1.7871 15208TIP3 OH2 7132 4.710 0.809 7.334 -0.0867 -0.0865 1.0800 15208TIP3 H1 7133 4.682 0.886 7.382 -0.1284 -0.6486 1.9694 15208TIP3 H2 7134 4.640 0.745 7.347 0.5914 -0.7506 1.5123 15209TIP3 OH2 7135 6.483 5.098 2.357 -0.1735 0.0549 0.5776 15209TIP3 H1 7136 6.504 5.154 2.431 0.7695 2.8454 -1.6323 15209TIP3 H2 7137 6.397 5.061 2.378 -0.1054 1.0393 2.8342 15210TIP3 OH2 7138 4.411 7.630 1.872 -0.4593 0.4516 0.0694 15210TIP3 H1 7139 4.470 7.645 1.946 -2.0937 1.2006 1.2663 15210TIP3 H2 7140 4.343 7.573 1.906 -1.4452 1.1016 -0.7459 15211TIP3 OH2 7141 5.206 3.659 1.627 0.5723 -0.0438 0.5122 15211TIP3 H1 7142 5.246 3.670 1.541 0.1122 1.0786 0.4361 15211TIP3 H2 7143 5.210 3.746 1.667 -1.0510 -0.0872 0.8250 15212TIP3 OH2 7144 0.349 4.027 7.771 -0.4341 -0.2313 0.1694 15212TIP3 H1 7145 0.272 4.084 7.781 -0.2880 0.1424 -0.7844 15212TIP3 H2 7146 0.360 4.017 7.677 2.4630 2.2210 0.1124 15213TIP3 OH2 7147 10.060 2.774 1.332 -0.3086 -0.4306 -0.1372 15213TIP3 H1 7148 10.001 2.812 1.397 0.1555 1.3792 -0.6891 15213TIP3 H2 7149 10.008 2.773 1.251 0.0253 0.0577 -0.3629 15214TIP3 OH2 7150 3.576 2.176 11.027 0.2453 -0.4687 0.0454 15214TIP3 H1 7151 3.550 2.215 0.042 -0.2123 1.7230 -1.0537 15214TIP3 H2 7152 3.494 2.155 10.983 0.4761 -1.1195 -0.0935 15215TIP3 OH2 7153 7.742 6.691 0.931 0.8256 0.1768 -0.2867 15215TIP3 H1 7154 7.776 6.732 0.852 0.8110 1.4409 0.3359 15215TIP3 H2 7155 7.649 6.712 0.931 0.6108 -0.7168 -0.4540 15216TIP3 OH2 7156 6.452 2.292 1.681 0.5648 -0.2550 0.3550 15216TIP3 H1 7157 6.530 2.244 1.654 -0.2622 -0.6296 -1.5152 15216TIP3 H2 7158 6.415 2.239 1.752 -0.0441 -2.1898 -1.3069 15217TIP3 OH2 7159 1.145 6.285 1.799 -0.4582 -0.2718 -0.2282 15217TIP3 H1 7160 1.116 6.324 1.881 -1.7234 -2.5150 0.4857 15217TIP3 H2 7161 1.085 6.318 1.733 0.8668 1.9349 -0.4124 15218TIP3 OH2 7162 7.727 8.545 10.832 0.0338 -0.2670 -0.7418 15218TIP3 H1 7163 7.779 8.478 10.876 -1.0598 -0.7609 -0.1578 15218TIP3 H2 7164 7.786 8.620 10.823 0.2312 -0.0187 1.8655 15219TIP3 OH2 7165 2.569 11.621 6.661 0.0887 -0.0497 0.3699 15219TIP3 H1 7166 2.476 11.607 6.677 -0.3543 -0.0343 -1.8034 15219TIP3 H2 7167 2.573 11.705 6.616 1.4164 0.9641 2.2700 15220TIP3 OH2 7168 7.322 9.516 8.019 -0.1715 0.0651 -0.1454 15220TIP3 H1 7169 7.252 9.455 8.043 0.3203 -0.0286 1.1235 15220TIP3 H2 7170 7.290 9.560 7.940 -0.2188 -2.3342 -1.5503 15221TIP3 OH2 7171 7.340 6.757 7.305 -0.0387 0.2737 0.1150 15221TIP3 H1 7172 7.343 6.852 7.315 1.6115 0.5825 -2.4419 15221TIP3 H2 7173 7.420 6.735 7.257 1.0401 -2.7749 2.8631 15222TIP3 OH2 7174 2.599 3.523 0.952 0.7917 -0.4401 -0.3887 15222TIP3 H1 7175 2.554 3.461 0.894 -0.7689 -0.1553 0.4570 15222TIP3 H2 7176 2.547 3.523 1.032 -0.9300 3.8740 -1.2119 15223TIP3 OH2 7177 5.741 11.216 10.247 0.3035 0.2245 0.3618 15223TIP3 H1 7178 5.739 11.311 10.260 1.8999 0.0777 1.9182 15223TIP3 H2 7179 5.749 11.179 10.335 -2.0747 -1.4865 -0.0318 15224TIP3 OH2 7180 7.384 1.730 1.469 0.2596 0.1376 0.3380 15224TIP3 H1 7181 7.294 1.756 1.488 0.8200 1.4665 1.2790 15224TIP3 H2 7182 7.406 1.780 1.390 0.0804 -0.4143 -0.0642 15225TIP3 OH2 7183 8.085 2.760 10.267 0.4692 0.0174 0.5356 15225TIP3 H1 7184 8.140 2.828 10.306 -1.1481 0.7067 1.7465 15225TIP3 H2 7185 8.017 2.808 10.220 -0.2603 -0.7668 0.7650 15226TIP3 OH2 7186 6.748 1.321 2.823 0.3858 -0.2410 -0.2070 15226TIP3 H1 7187 6.678 1.257 2.833 2.1583 -2.3010 -0.2108 15226TIP3 H2 7188 6.733 1.359 2.737 -1.7643 0.7677 0.5536 15227TIP3 OH2 7189 8.320 2.923 10.351 0.2411 -0.4823 -0.7606 15227TIP3 H1 7190 8.357 2.840 10.381 -1.1105 -1.4454 -1.6728 15227TIP3 H2 7191 8.372 2.946 10.274 -0.4332 -1.3395 -1.4796 15228TIP3 OH2 7192 1.455 6.479 2.451 -0.0735 -0.5273 -0.7143 15228TIP3 H1 7193 1.453 6.551 2.388 -0.6428 -1.1818 -1.4593 15228TIP3 H2 7194 1.521 6.419 2.416 1.2145 0.1037 0.4769 15229TIP3 OH2 7195 10.451 1.054 1.211 0.1796 0.6462 -0.2179 15229TIP3 H1 7196 10.477 1.015 1.128 0.8637 0.1847 0.2010 15229TIP3 H2 7197 10.460 1.148 1.197 -0.2583 0.6008 -0.8357 15230TIP3 OH2 7198 0.962 6.324 1.614 0.2876 -0.1553 -0.2451 15230TIP3 H1 7199 0.886 6.381 1.606 0.6454 0.7596 1.9232 15230TIP3 H2 7200 0.997 6.317 1.525 0.4220 3.3639 -0.6234 15231TIP3 OH2 7201 0.883 2.056 8.993 -0.1747 -0.7373 -0.0461 15231TIP3 H1 7202 0.828 2.128 9.024 0.1457 -0.6530 0.3335 15231TIP3 H2 7203 0.844 1.977 9.030 1.5635 -0.4559 2.6256 15232TIP3 OH2 7204 1.980 2.894 9.144 -0.1754 0.4069 0.5606 15232TIP3 H1 7205 1.916 2.899 9.072 -0.1863 -0.7628 0.4804 15232TIP3 H2 7206 2.062 2.924 9.105 -0.2831 0.2212 0.1880 15233TIP3 OH2 7207 9.639 11.824 0.622 -0.3118 -0.5438 -0.1212 15233TIP3 H1 7208 9.574 11.877 0.576 1.2534 1.9030 0.2553 15233TIP3 H2 7209 9.686 11.777 0.553 0.2511 0.9813 -0.8233 15234TIP3 OH2 7210 1.728 8.962 0.615 -0.5241 0.1456 -0.0923 15234TIP3 H1 7211 1.696 8.906 0.686 -2.0772 1.4253 0.2930 15234TIP3 H2 7212 1.664 9.033 0.611 0.4453 0.9769 -1.6953 15235TIP3 OH2 7213 8.720 3.579 2.518 -0.3451 -0.2559 0.1647 15235TIP3 H1 7214 8.773 3.610 2.445 1.7573 -0.9798 1.2890 15235TIP3 H2 7215 8.737 3.641 2.588 -0.2651 -0.9974 0.8157 15236TIP3 OH2 7216 4.671 5.396 1.263 0.0766 0.0102 0.1403 15236TIP3 H1 7217 4.676 5.343 1.342 0.0838 0.2446 0.2976 15236TIP3 H2 7218 4.605 5.351 1.208 -1.4809 0.9821 1.1440 15237TIP3 OH2 7219 7.399 9.568 7.550 -0.5390 0.2115 -0.3562 15237TIP3 H1 7220 7.432 9.647 7.506 1.9106 -0.1516 0.6747 15237TIP3 H2 7221 7.326 9.539 7.495 0.4469 1.4813 -2.4817 15238TIP3 OH2 7222 4.072 7.455 7.920 -0.2030 0.1745 1.1939 15238TIP3 H1 7223 3.980 7.430 7.911 0.0044 -0.2781 0.2103 15238TIP3 H2 7224 4.110 7.440 7.833 0.7633 0.5086 1.5434 15239TIP3 OH2 7225 3.251 11.947 6.241 0.1457 -0.3162 -0.0475 15239TIP3 H1 7226 3.169 11.994 6.230 -0.2841 -1.3420 -1.5616 15239TIP3 H2 7227 3.316 12.015 6.257 -0.7680 0.6287 -0.2635 15240TIP3 OH2 7228 11.712 6.141 0.373 0.2846 -0.0530 0.3600 15240TIP3 H1 7229 11.776 6.071 0.382 -1.1646 -1.3866 0.9539 15240TIP3 H2 7230 11.630 6.096 0.352 -0.5643 1.5318 0.0651 15241TIP3 OH2 7231 9.976 3.393 8.478 -0.0859 -0.5928 0.0272 15241TIP3 H1 7232 9.990 3.377 8.571 -0.4198 0.5405 0.2805 15241TIP3 H2 7233 10.056 3.362 8.436 0.2016 -0.8015 0.7164 15242TIP3 OH2 7234 5.028 1.196 10.296 0.0981 0.2188 0.8411 15242TIP3 H1 7235 5.020 1.103 10.273 -0.4390 0.5280 -0.2837 15242TIP3 H2 7236 4.952 1.238 10.256 1.2625 1.4248 -0.2390 15243TIP3 OH2 7237 4.279 9.795 7.512 -0.1400 -0.3385 0.4191 15243TIP3 H1 7238 4.259 9.763 7.424 -0.9181 -0.0794 0.4931 15243TIP3 H2 7239 4.317 9.881 7.499 -2.5503 0.8173 0.4004 15244TIP3 OH2 7240 0.350 7.342 7.725 0.2042 0.0558 0.3736 15244TIP3 H1 7241 0.278 7.315 7.668 0.3939 0.6027 -0.1347 15244TIP3 H2 7242 0.311 7.406 7.784 -0.0013 -0.5385 0.8990 15245TIP3 OH2 7243 9.906 9.145 1.264 -0.0574 0.6644 -0.1243 15245TIP3 H1 7244 9.822 9.137 1.218 0.0199 0.7688 -0.2867 15245TIP3 H2 7245 9.965 9.085 1.218 -0.2890 -0.1149 0.5736 15246TIP3 OH2 7246 5.642 9.715 10.939 -0.2057 0.3016 0.0894 15246TIP3 H1 7247 5.585 9.690 11.011 1.3321 1.0210 1.6216 15246TIP3 H2 7248 5.626 9.648 10.872 -2.4215 0.1990 0.6302 15247TIP3 OH2 7249 5.028 0.463 0.063 0.1894 0.2591 0.1536 15247TIP3 H1 7250 5.016 0.377 0.023 -1.5603 -0.2820 1.7034 15247TIP3 H2 7251 5.023 0.525 11.058 -0.7664 -0.8295 -0.7408 15248TIP3 OH2 7252 9.881 0.577 1.741 -0.6887 -0.2448 -0.2301 15248TIP3 H1 7253 9.822 0.650 1.759 -0.3487 -0.2725 1.1391 15248TIP3 H2 7254 9.851 0.542 1.657 -1.2065 1.1104 -0.6325 15249TIP3 OH2 7255 11.224 1.472 9.123 -0.4884 -0.0154 0.0001 15249TIP3 H1 7256 11.209 1.382 9.094 0.0995 -0.7911 1.9618 15249TIP3 H2 7257 11.257 1.464 9.213 -1.8240 2.2145 0.7773 15250TIP3 OH2 7258 11.452 11.759 10.417 0.1623 -0.3326 0.1288 15250TIP3 H1 7259 11.444 11.800 10.331 -0.0123 -0.3395 0.1404 15250TIP3 H2 7260 11.377 11.793 10.466 -0.1785 -0.9198 0.0280 15251TIP3 OH2 7261 8.653 4.385 1.109 0.2767 0.2829 -0.6398 15251TIP3 H1 7262 8.722 4.332 1.149 -2.2311 -1.5502 1.6224 15251TIP3 H2 7263 8.613 4.328 1.043 -1.3385 -0.0894 0.6054 15252TIP3 OH2 7264 2.452 6.358 0.792 0.4402 0.2487 -0.3570 15252TIP3 H1 7265 2.409 6.443 0.788 -0.7661 -0.3802 -2.3602 15252TIP3 H2 7266 2.439 6.321 0.704 0.6591 -2.1218 0.5411 15253TIP3 OH2 7267 3.670 5.158 0.204 0.1903 -0.8016 0.0456 15253TIP3 H1 7268 3.617 5.236 0.192 0.3901 -0.8206 -1.1099 15253TIP3 H2 7269 3.757 5.182 0.171 0.6185 -1.1001 0.9145 15254TIP3 OH2 7270 6.544 7.186 8.976 0.4119 0.3509 0.7055 15254TIP3 H1 7271 6.566 7.190 8.883 -0.7537 0.0104 0.3934 15254TIP3 H2 7272 6.539 7.092 8.995 1.5161 0.4027 1.3455 15255TIP3 OH2 7273 9.135 7.327 1.310 0.1392 0.0707 0.0468 15255TIP3 H1 7274 9.159 7.313 1.218 0.1480 -2.2470 0.3280 15255TIP3 H2 7275 9.140 7.422 1.323 -3.7703 1.0474 -3.4060 15256TIP3 OH2 7276 0.205 11.327 10.345 0.5477 0.3717 0.2462 15256TIP3 H1 7277 0.274 11.388 10.321 0.2693 1.2799 1.6289 15256TIP3 H2 7278 0.124 11.375 10.326 0.3125 -0.0850 0.0958 15257TIP3 OH2 7279 7.112 3.612 0.584 -0.2224 -0.1626 -0.2664 15257TIP3 H1 7280 7.155 3.690 0.618 1.2156 -0.9302 -0.2551 15257TIP3 H2 7281 7.178 3.571 0.529 -1.6358 -0.3300 -1.8928 15258TIP3 OH2 7282 11.998 10.069 0.237 -0.7079 0.3427 0.0048 15258TIP3 H1 7283 12.055 10.006 0.193 -1.8460 -0.2838 -0.6215 15258TIP3 H2 7284 11.920 10.019 0.260 -1.7176 1.5340 -0.6636 15259TIP3 OH2 7285 7.542 7.639 1.719 0.3514 0.0481 0.3672 15259TIP3 H1 7286 7.523 7.639 1.813 -0.4006 -0.2297 0.2278 15259TIP3 H2 7287 7.637 7.637 1.713 0.4000 -1.4438 1.1374 15260TIP3 OH2 7288 6.996 2.926 2.494 0.0730 -0.0529 -0.1506 15260TIP3 H1 7289 7.045 2.880 2.425 -0.9740 -0.0677 -0.9171 15260TIP3 H2 7290 6.904 2.910 2.471 -0.3192 2.0400 -0.1707 15261TIP3 OH2 7291 10.371 2.157 11.028 -0.4169 -0.4759 -0.2566 15261TIP3 H1 7292 10.452 2.144 0.009 0.9164 -0.4443 -2.3303 15261TIP3 H2 7293 10.301 2.140 0.024 1.2016 -1.2562 1.3962 15262TIP3 OH2 7294 7.290 10.621 10.864 -0.5571 -0.0878 0.3751 15262TIP3 H1 7295 7.331 10.540 10.835 0.7338 0.8309 -0.4634 15262TIP3 H2 7296 7.357 10.664 10.917 -0.2519 1.6260 -1.3277 15263TIP3 OH2 7297 9.007 9.377 7.120 -0.1299 -0.0920 0.0788 15263TIP3 H1 7298 9.040 9.404 7.034 -3.5255 1.4631 -0.8964 15263TIP3 H2 7299 8.986 9.458 7.165 -1.0561 -0.9421 1.2562 15264TIP3 OH2 7300 8.911 5.018 4.200 0.0800 0.2760 -0.1927 15264TIP3 H1 7301 8.869 5.046 4.118 -0.3764 2.2644 0.6836 15264TIP3 H2 7302 9.005 5.031 4.184 -0.0582 1.3928 -0.1508 15265TIP3 OH2 7303 8.286 0.292 0.618 0.0661 -0.4284 0.6944 15265TIP3 H1 7304 8.329 0.207 0.608 1.5508 0.2673 0.8944 15265TIP3 H2 7305 8.193 0.273 0.608 0.3805 -2.0472 0.5719 15266TIP3 OH2 7306 3.312 0.328 7.461 0.0326 0.0794 -0.4182 15266TIP3 H1 7307 3.329 0.234 7.455 -0.2521 0.1028 -1.7241 15266TIP3 H2 7308 3.311 0.358 7.371 2.3894 1.7594 0.0299 15267TIP3 OH2 7309 11.444 4.410 8.550 -0.0432 0.0532 -0.2157 15267TIP3 H1 7310 11.436 4.430 8.644 -0.2012 -0.0045 -0.2160 15267TIP3 H2 7311 11.530 4.443 8.526 -0.3827 0.9356 -0.2629 15268TIP3 OH2 7312 11.046 11.775 7.846 0.1904 0.2302 0.1663 15268TIP3 H1 7313 10.996 11.722 7.908 -0.5749 -0.0355 -0.6557 15268TIP3 H2 7314 11.024 11.866 7.869 -0.3663 0.1229 0.0583 15269TIP3 OH2 7315 6.331 3.179 2.812 -0.1039 -0.8191 -0.2717 15269TIP3 H1 7316 6.398 3.150 2.750 0.3668 -1.8612 0.6880 15269TIP3 H2 7317 6.276 3.102 2.826 -2.1711 0.2993 -1.8197 15270TIP3 OH2 7318 4.994 0.695 9.683 -0.2062 -0.2516 -0.0934 15270TIP3 H1 7319 5.038 0.656 9.607 0.3215 -2.0527 1.0590 15270TIP3 H2 7320 5.065 0.730 9.737 -0.5914 1.1872 -0.4823 15271TIP3 OH2 7321 0.603 4.892 2.054 -0.2338 0.5373 0.3708 15271TIP3 H1 7322 0.550 4.908 2.132 -0.2700 0.2404 0.4104 15271TIP3 H2 7323 0.616 4.797 2.053 0.5708 0.6322 0.5477 15272TIP3 OH2 7324 1.641 10.528 9.146 0.6885 -0.4890 0.4720 15272TIP3 H1 7325 1.644 10.441 9.106 1.6186 0.3458 -1.3538 15272TIP3 H2 7326 1.556 10.564 9.120 1.4101 0.1665 -1.0930 15273TIP3 OH2 7327 5.085 11.928 2.541 0.4476 0.0170 0.0321 15273TIP3 H1 7328 5.127 11.951 2.625 1.6988 2.4680 -1.1562 15273TIP3 H2 7329 4.997 11.964 2.548 0.7344 0.7223 0.0959 15274TIP3 OH2 7330 3.507 8.281 8.506 0.9626 0.0803 0.0083 15274TIP3 H1 7331 3.600 8.304 8.507 1.2578 -1.0163 -0.1237 15274TIP3 H2 7332 3.464 8.352 8.552 1.8236 0.7872 -0.2364 15275TIP3 OH2 7333 8.415 1.070 9.089 0.0523 -0.9450 -0.0325 15275TIP3 H1 7334 8.493 1.116 9.119 -0.8611 1.1318 -0.7128 15275TIP3 H2 7335 8.378 1.033 9.170 -0.1303 1.0326 0.8426 15276TIP3 OH2 7336 10.601 3.079 7.189 -0.1413 -0.1320 -0.1073 15276TIP3 H1 7337 10.514 3.045 7.167 -0.9073 0.9992 1.0444 15276TIP3 H2 7338 10.603 3.082 7.284 0.4093 1.6848 -0.1390 15277TIP3 OH2 7339 7.599 5.176 10.045 0.1892 0.0334 0.6435 15277TIP3 H1 7340 7.660 5.189 9.973 0.3276 -1.4901 0.4537 15277TIP3 H2 7341 7.635 5.228 10.117 -0.2810 2.0792 -0.5098 15278TIP3 OH2 7342 10.840 0.006 2.819 -0.1455 0.2371 0.2479 15278TIP3 H1 7343 10.912 12.112 2.828 -0.4762 -0.0701 0.8443 15278TIP3 H2 7344 10.763 12.119 2.803 -0.6135 0.4176 1.7781 15279TIP3 OH2 7345 11.697 11.411 9.696 -0.1504 -0.2024 -0.1154 15279TIP3 H1 7346 11.750 11.437 9.771 0.2146 0.1274 -0.4755 15279TIP3 H2 7347 11.632 11.480 9.687 0.8265 0.6282 -1.0798 15280TIP3 OH2 7348 7.616 7.051 0.207 0.8354 -0.2665 0.6345 15280TIP3 H1 7349 7.557 7.080 0.276 -1.4622 -0.5201 -1.0774 15280TIP3 H2 7350 7.702 7.081 0.234 0.0358 -0.3257 3.5354 15281TIP3 OH2 7351 6.724 7.893 1.618 0.1189 0.7004 -0.1526 15281TIP3 H1 7352 6.644 7.926 1.659 0.9364 2.0156 0.4585 15281TIP3 H2 7353 6.724 7.799 1.638 -0.7586 0.8669 0.7359 15282TIP3 OH2 7354 9.960 5.667 0.369 -0.3951 -0.1457 0.0005 15282TIP3 H1 7355 9.938 5.686 0.278 -1.8550 2.3444 0.7830 15282TIP3 H2 7356 9.916 5.584 0.388 -0.4807 -0.4436 -1.3840 15283TIP3 OH2 7357 10.493 0.741 10.077 -0.1631 -0.0731 0.9282 15283TIP3 H1 7358 10.444 0.689 10.013 -1.7075 0.6621 1.4715 15283TIP3 H2 7359 10.529 0.677 10.138 -2.2178 -0.5259 1.7225 15284TIP3 OH2 7360 7.403 1.493 0.763 0.1344 -0.1681 -0.7667 15284TIP3 H1 7361 7.359 1.434 0.824 -0.5445 -0.4333 -1.4952 15284TIP3 H2 7362 7.421 1.571 0.814 -3.0205 0.7921 -0.8897 15285TIP3 OH2 7363 4.909 0.900 9.497 -0.4483 -0.3940 0.0098 15285TIP3 H1 7364 4.947 0.873 9.580 -0.4626 0.9983 0.4968 15285TIP3 H2 7365 4.982 0.901 9.435 -0.3208 -0.8516 0.1568 15286TIP3 OH2 7366 8.617 7.448 8.936 -0.5600 -0.1376 0.0161 15286TIP3 H1 7367 8.529 7.424 8.966 0.2107 0.9956 3.7914 15286TIP3 H2 7368 8.676 7.406 8.999 1.5238 0.6281 -1.3205 15287TIP3 OH2 7369 7.826 11.701 0.678 -0.2401 -0.4307 -0.0946 15287TIP3 H1 7370 7.799 11.620 0.635 -1.4561 0.2317 -0.6231 15287TIP3 H2 7371 7.883 11.745 0.615 -2.6255 0.9051 -1.4756 15288TIP3 OH2 7372 0.399 3.661 3.378 0.0585 0.0365 0.2527 15288TIP3 H1 7373 0.453 3.590 3.413 2.0855 1.4506 0.2281 15288TIP3 H2 7374 0.368 3.708 3.456 0.8659 0.5797 0.2665 15289TIP3 OH2 7375 1.157 8.197 10.520 0.4039 -0.1161 -0.3395 15289TIP3 H1 7376 1.183 8.232 10.605 0.0604 -1.0709 0.1725 15289TIP3 H2 7377 1.061 8.207 10.518 0.5907 2.1630 -1.6591 15290TIP3 OH2 7378 10.716 3.169 0.552 0.4895 -0.1350 -0.6638 15290TIP3 H1 7379 10.706 3.091 0.497 -2.5613 -1.0517 0.9507 15290TIP3 H2 7380 10.794 3.151 0.604 1.5631 -0.6983 -2.3985 15291TIP3 OH2 7381 4.643 12.054 1.313 -0.4180 0.0541 0.0795 15291TIP3 H1 7382 4.733 12.025 1.328 -0.8880 -1.1421 0.7251 15291TIP3 H2 7383 4.592 11.973 1.309 -1.7131 0.7487 1.4868 15292TIP3 OH2 7384 12.090 0.748 2.570 0.4703 -0.5429 -0.2883 15292TIP3 H1 7385 12.126 0.836 2.560 -1.0641 0.2473 0.7111 15292TIP3 H2 7386 12.087 0.734 2.665 -1.6175 -0.6129 -0.3098 15293TIP3 OH2 7387 2.736 5.430 1.796 -0.1965 -0.0583 -0.2375 15293TIP3 H1 7388 2.730 5.354 1.738 -0.2863 -0.0874 -0.1897 15293TIP3 H2 7389 2.680 5.496 1.755 1.4658 0.7085 -1.3915 15294TIP3 OH2 7390 8.355 6.168 10.485 0.1050 -0.0364 -0.7502 15294TIP3 H1 7391 8.267 6.170 10.447 -0.0549 0.3654 -0.3770 15294TIP3 H2 7392 8.414 6.186 10.412 -0.0330 -1.4674 -1.2405 15295TIP3 OH2 7393 6.595 2.360 2.089 -0.5364 -0.3296 -0.2268 15295TIP3 H1 7394 6.526 2.416 2.055 -0.5460 -0.5285 -0.5378 15295TIP3 H2 7395 6.674 2.386 2.041 -0.2402 0.3712 0.6111 15296TIP3 OH2 7396 0.917 7.980 2.570 0.0931 0.4057 -0.8617 15296TIP3 H1 7397 0.982 7.948 2.506 0.9601 -0.2713 0.3144 15296TIP3 H2 7398 0.968 7.995 2.649 -1.1901 -0.0436 0.0713 15297TIP3 OH2 7399 4.894 4.874 9.418 0.0713 0.4967 -0.0870 15297TIP3 H1 7400 4.844 4.949 9.447 -0.3012 0.1642 0.1417 15297TIP3 H2 7401 4.924 4.832 9.499 0.5262 0.5648 -0.2164 15298TIP3 OH2 7402 2.861 5.738 10.473 -0.0212 -0.0275 0.1595 15298TIP3 H1 7403 2.904 5.655 10.450 1.6494 0.8867 -0.2172 15298TIP3 H2 7404 2.919 5.778 10.538 0.7339 2.0648 -1.6616 15299TIP3 OH2 7405 0.440 0.317 10.419 0.5180 0.4339 0.2607 15299TIP3 H1 7406 0.467 0.329 10.328 1.1371 0.9864 0.5057 15299TIP3 H2 7407 0.424 0.406 10.451 -4.1919 0.1631 -0.5751 15300TIP3 OH2 7408 11.683 6.032 1.592 0.7194 0.4301 -0.2329 15300TIP3 H1 7409 11.623 5.986 1.533 1.2468 -0.3273 -0.1839 15300TIP3 H2 7410 11.769 5.993 1.575 1.5530 2.6430 -1.5131 15301TIP3 OH2 7411 0.938 10.220 7.416 -0.0352 -0.7280 -0.1843 15301TIP3 H1 7412 0.944 10.302 7.366 -4.6186 -0.2154 -0.3033 15301TIP3 H2 7413 0.934 10.152 7.349 0.3285 -0.7125 -0.2242 15302TIP3 OH2 7414 5.328 1.571 0.004 0.1897 0.0225 0.2175 15302TIP3 H1 7415 5.381 1.578 0.083 -1.1259 1.0636 1.0752 15302TIP3 H2 7416 5.364 1.637 11.012 -0.9141 1.7282 1.3295 15303TIP3 OH2 7417 11.634 4.943 7.295 0.3033 -0.1090 0.2928 15303TIP3 H1 7418 11.581 4.957 7.217 0.6386 0.3406 0.1360 15303TIP3 H2 7419 11.572 4.916 7.362 0.1991 -1.9881 -0.4951 15304TIP3 OH2 7420 3.990 9.003 2.698 0.0784 0.0740 0.0134 15304TIP3 H1 7421 4.048 9.049 2.638 0.9779 -1.0458 -0.0041 15304TIP3 H2 7422 3.938 9.072 2.739 0.3082 0.9557 -1.1391 15305TIP3 OH2 7423 9.194 11.685 10.750 -0.6034 0.0918 0.3138 15305TIP3 H1 7424 9.205 11.625 10.676 -0.8650 0.4694 -0.0388 15305TIP3 H2 7425 9.138 11.755 10.715 0.2381 0.8875 0.5197 15306TIP3 OH2 7426 7.224 3.403 1.820 0.4211 -0.1884 0.2451 15306TIP3 H1 7427 7.286 3.425 1.890 0.4813 1.6636 -0.3373 15306TIP3 H2 7428 7.262 3.442 1.741 0.4478 -2.4008 -0.8989 15307TIP3 OH2 7429 1.596 1.647 8.789 0.2793 0.3679 -0.6095 15307TIP3 H1 7430 1.514 1.609 8.822 0.3812 0.1787 -0.5740 15307TIP3 H2 7431 1.588 1.740 8.808 0.9725 0.0818 1.3592 15308TIP3 OH2 7432 7.967 0.734 1.091 0.3951 0.2535 0.3145 15308TIP3 H1 7433 7.962 0.826 1.114 3.2782 0.4709 0.4189 15308TIP3 H2 7434 7.973 0.689 1.176 1.9582 0.2567 0.2209 15309TIP3 OH2 7435 2.529 11.525 10.452 -0.0817 0.0970 0.1699 15309TIP3 H1 7436 2.515 11.575 10.371 -0.1120 -2.0273 -1.2113 15309TIP3 H2 7437 2.473 11.448 10.443 0.2813 -0.4379 2.0229 15310TIP3 OH2 7438 5.615 1.060 4.214 0.3492 0.0979 -0.1069 15310TIP3 H1 7439 5.645 1.140 4.171 -1.0277 1.3104 1.0445 15310TIP3 H2 7440 5.685 1.038 4.276 0.4965 0.7604 -0.0300 15311TIP3 OH2 7441 4.947 0.156 0.854 0.3352 0.0005 -0.6285 15311TIP3 H1 7442 4.956 0.061 0.857 0.8636 0.0619 0.1424 15311TIP3 H2 7443 5.013 0.188 0.916 -0.7065 0.8193 0.0922 15312TIP3 OH2 7444 9.601 2.985 8.380 -0.4949 -0.1499 0.5170 15312TIP3 H1 7445 9.644 3.039 8.313 0.5856 -0.6440 0.7818 15312TIP3 H2 7446 9.517 3.027 8.395 -1.2060 -0.5761 -1.8732 15313TIP3 OH2 7447 12.033 2.398 10.807 0.7491 0.0381 -0.9786 15313TIP3 H1 7448 11.974 2.324 10.815 0.6275 0.2041 -0.1957 15313TIP3 H2 7449 11.985 2.462 10.754 -1.2506 1.5480 2.3454 15314TIP3 OH2 7450 5.006 1.555 9.062 0.2684 0.0776 -0.4037 15314TIP3 H1 7451 5.065 1.579 9.133 0.4857 0.2126 -0.6252 15314TIP3 H2 7452 5.008 1.630 9.003 0.1983 -0.0896 -0.6211 15315TIP3 OH2 7453 11.258 7.450 0.080 0.9523 0.0358 -0.0332 15315TIP3 H1 7454 11.169 7.484 0.072 0.0100 -2.5215 -2.1183 15315TIP3 H2 7455 11.263 7.417 0.170 0.2628 1.3395 0.5059 15316TIP3 OH2 7456 11.290 5.510 10.488 -0.9654 0.3201 0.2512 15316TIP3 H1 7457 11.220 5.570 10.514 -1.0811 0.2847 0.0328 15316TIP3 H2 7458 11.353 5.514 10.559 -0.1309 1.9992 -0.5182 15317TIP3 OH2 7459 3.440 6.328 2.007 0.2132 -0.6649 0.0540 15317TIP3 H1 7460 3.464 6.290 2.091 -1.8823 -3.2175 -0.3794 15317TIP3 H2 7461 3.424 6.253 1.950 2.0656 0.9590 -2.8681 15318TIP3 OH2 7462 4.755 12.004 8.268 -0.0104 -0.0330 -0.0487 15318TIP3 H1 7463 4.774 11.995 8.361 1.4818 -0.4440 -0.3583 15318TIP3 H2 7464 4.676 11.952 8.254 0.6204 -1.2431 0.7171 15319TIP3 OH2 7465 6.596 1.428 1.559 0.6575 -0.3700 -0.6251 15319TIP3 H1 7466 6.615 1.349 1.609 -0.1914 -1.5559 -2.1047 15319TIP3 H2 7467 6.635 1.413 1.473 -1.1082 -0.0252 -1.5452 15320TIP3 OH2 7468 8.908 3.521 8.755 0.4016 -0.0260 -0.3604 15320TIP3 H1 7469 8.830 3.476 8.723 -0.2410 0.7493 0.0684 15320TIP3 H2 7470 8.877 3.608 8.781 1.3015 0.1070 0.3417 15321TIP3 OH2 7471 8.580 2.031 1.613 -0.3789 -0.4370 0.0969 15321TIP3 H1 7472 8.490 2.046 1.643 0.0185 2.8362 0.0102 15321TIP3 H2 7473 8.627 2.004 1.692 -1.0913 -0.5048 0.5099 15322TIP3 OH2 7474 4.376 3.264 9.738 -0.4160 0.0680 0.2781 15322TIP3 H1 7475 4.436 3.232 9.804 -0.7823 -0.0544 0.5555 15322TIP3 H2 7476 4.359 3.188 9.682 1.3255 0.6054 -1.0783 15323TIP3 OH2 7477 0.791 0.921 7.287 -0.2413 -0.1464 -0.2728 15323TIP3 H1 7478 0.786 0.827 7.270 0.0222 -0.1704 -0.2045 15323TIP3 H2 7479 0.806 0.959 7.200 1.3873 -0.2891 -0.0796 15324TIP3 OH2 7480 4.922 10.204 0.938 -0.2286 -0.9143 -0.5498 15324TIP3 H1 7481 4.844 10.184 0.888 -0.5489 -0.0231 -0.4174 15324TIP3 H2 7482 4.920 10.299 0.951 1.6721 -0.6145 -1.8854 15325TIP3 OH2 7483 8.556 5.271 2.489 0.2119 0.0731 -0.2915 15325TIP3 H1 7484 8.466 5.253 2.517 0.5727 1.3829 2.0146 15325TIP3 H2 7485 8.549 5.351 2.436 0.0109 0.2035 -0.0699 15326TIP3 OH2 7486 2.606 8.840 8.314 0.2966 0.2951 0.3312 15326TIP3 H1 7487 2.655 8.920 8.290 -1.1507 1.2904 0.5781 15326TIP3 H2 7488 2.536 8.835 8.250 1.1391 -1.5784 -0.5121 15327TIP3 OH2 7489 5.158 6.752 2.311 0.3867 0.1890 0.2695 15327TIP3 H1 7490 5.113 6.684 2.261 -0.1486 -0.4132 1.5163 15327TIP3 H2 7491 5.205 6.803 2.246 -0.2450 -0.5935 -0.8294 15328TIP3 OH2 7492 6.759 2.060 3.516 -0.3875 0.3047 -0.3098 15328TIP3 H1 7493 6.740 2.038 3.607 -3.6884 3.2761 -0.0697 15328TIP3 H2 7494 6.831 2.123 3.520 0.0648 -0.2277 0.1187 15329TIP3 OH2 7495 5.288 6.341 9.390 -0.1716 -0.3681 -0.3473 15329TIP3 H1 7496 5.196 6.367 9.389 0.3739 1.8594 0.9016 15329TIP3 H2 7497 5.336 6.422 9.405 1.8214 -1.8189 1.9980 15330TIP3 OH2 7498 12.026 7.209 5.927 0.1692 -0.5772 0.0433 15330TIP3 H1 7499 11.982 7.126 5.945 0.6688 -0.6168 1.1584 15330TIP3 H2 7500 12.096 7.185 5.865 0.3113 -0.9951 0.3576 15331TIP3 OH2 7501 11.362 0.385 0.022 -0.2370 -0.1007 0.5316 15331TIP3 H1 7502 11.349 0.409 10.998 -0.7504 0.1057 0.6545 15331TIP3 H2 7503 11.283 0.335 0.044 0.5413 -1.4358 0.4461 15332TIP3 OH2 7504 2.158 6.340 9.254 -0.1472 -0.5865 0.2776 15332TIP3 H1 7505 2.202 6.388 9.184 1.1628 -2.1564 -0.0346 15332TIP3 H2 7506 2.065 6.343 9.231 0.2758 -1.2657 -1.6951 15333TIP3 OH2 7507 4.008 7.982 1.211 0.0821 -0.2072 -0.0537 15333TIP3 H1 7508 3.985 8.055 1.269 0.9993 0.4550 -0.4979 15333TIP3 H2 7509 4.080 7.938 1.256 1.0072 0.4928 -0.7923 15334TIP3 OH2 7510 4.022 2.804 0.837 0.1182 -0.1799 -0.1185 15334TIP3 H1 7511 4.092 2.850 0.791 1.0726 -0.3382 1.1410 15334TIP3 H2 7512 4.046 2.809 0.929 -0.2209 -2.3960 0.1445 15335TIP3 OH2 7513 6.635 2.022 3.196 0.2071 -0.0963 0.5857 15335TIP3 H1 7514 6.684 1.946 3.164 0.9825 -0.4493 2.4557 15335TIP3 H2 7515 6.698 2.071 3.249 -0.7109 1.0047 0.6974 15336TIP3 OH2 7516 10.340 6.492 2.017 0.2194 -0.6019 -0.1375 15336TIP3 H1 7517 10.364 6.399 2.014 -0.3446 -0.8325 1.3896 15336TIP3 H2 7518 10.244 6.491 2.021 0.2228 0.0405 0.1902 15337TIP3 OH2 7519 5.290 8.884 10.297 0.3501 0.5420 -0.0466 15337TIP3 H1 7520 5.197 8.866 10.301 0.3687 0.6638 1.4054 15337TIP3 H2 7521 5.329 8.802 10.266 -0.2715 0.7047 -1.3320 15338TIP3 OH2 7522 0.718 8.204 10.189 -0.8077 -0.1371 0.1588 15338TIP3 H1 7523 0.695 8.289 10.151 1.3364 0.7508 0.6763 15338TIP3 H2 7524 0.635 8.159 10.201 -1.8338 0.8294 -2.5497 15339TIP3 OH2 7525 11.354 10.044 8.862 -0.0850 0.3090 0.0316 15339TIP3 H1 7526 11.433 10.035 8.809 -0.3977 4.1819 -1.4256 15339TIP3 H2 7527 11.328 10.136 8.851 -5.1881 -0.8389 -0.1845 15340TIP3 OH2 7528 5.236 5.165 1.277 0.3515 0.0874 -0.4793 15340TIP3 H1 7529 5.295 5.128 1.211 1.2181 -0.5684 0.6209 15340TIP3 H2 7530 5.256 5.116 1.356 -0.2390 1.2705 0.4265 15341TIP3 OH2 7531 10.107 8.605 8.994 -0.3392 -0.1896 -0.4678 15341TIP3 H1 7532 10.089 8.514 9.016 -1.2237 0.3060 1.0440 15341TIP3 H2 7533 10.072 8.655 9.068 -0.0605 1.3925 -1.3480 15342TIP3 OH2 7534 0.630 3.346 7.979 -0.3456 -0.2471 0.4307 15342TIP3 H1 7535 0.590 3.332 7.893 0.7602 2.4172 -0.6396 15342TIP3 H2 7536 0.561 3.386 8.031 -0.9967 -1.8021 0.8231 15343TIP3 OH2 7537 0.134 6.452 2.937 0.3553 0.1442 0.1503 15343TIP3 H1 7538 0.182 6.519 2.889 -1.8794 2.4580 0.9439 15343TIP3 H2 7539 0.147 6.474 3.029 -1.7699 0.5576 0.3951 15344TIP3 OH2 7540 0.844 10.135 8.536 0.0535 -1.1665 0.0122 15344TIP3 H1 7541 0.923 10.185 8.556 -0.0477 -0.9928 -0.0191 15344TIP3 H2 7542 0.775 10.181 8.584 -0.0077 -1.3933 0.1449 15345TIP3 OH2 7543 0.346 8.615 10.475 0.1732 0.2752 0.4406 15345TIP3 H1 7544 0.277 8.548 10.474 -0.9882 1.3982 1.6073 15345TIP3 H2 7545 0.406 8.588 10.405 -0.3669 -1.8395 0.7020 15346TIP3 OH2 7546 8.839 11.109 0.797 -0.1324 0.6925 0.8003 15346TIP3 H1 7547 8.867 11.139 0.884 -0.2840 0.7433 0.8326 15346TIP3 H2 7548 8.768 11.047 0.815 1.2171 -0.9161 0.8152 15347TIP3 OH2 7549 11.155 8.122 2.151 0.5950 -0.2807 -0.3411 15347TIP3 H1 7550 11.242 8.109 2.188 0.4763 2.4478 1.1703 15347TIP3 H2 7551 11.098 8.129 2.228 -0.4134 1.1105 -1.1700 15348TIP3 OH2 7552 9.939 7.275 1.336 -0.4735 0.1143 0.1494 15348TIP3 H1 7553 9.917 7.182 1.325 -0.4995 0.2397 -1.0858 15348TIP3 H2 7554 9.983 7.298 1.254 -3.1524 1.9404 -0.8969 15349TIP3 OH2 7555 7.347 9.315 9.566 -0.1278 0.1413 -0.3402 15349TIP3 H1 7556 7.363 9.319 9.472 1.1810 0.7661 -0.1033 15349TIP3 H2 7557 7.395 9.390 9.602 0.2998 -0.7212 0.9438 15350TIP3 OH2 7558 11.344 11.520 10.568 0.0080 -0.0022 0.2044 15350TIP3 H1 7559 11.438 11.509 10.554 0.1051 0.1693 0.7247 15350TIP3 H2 7560 11.327 11.481 10.653 -0.9584 -2.9614 -1.1982 15351TIP3 OH2 7561 5.986 4.919 0.527 -0.5140 -0.8904 0.1670 15351TIP3 H1 7562 6.001 4.827 0.507 -3.7373 -1.6943 0.7890 15351TIP3 H2 7563 5.916 4.917 0.593 0.5219 1.9809 1.4910 15352TIP3 OH2 7564 8.577 2.899 9.494 -0.3675 -0.3449 -0.0527 15352TIP3 H1 7565 8.664 2.938 9.507 -0.7853 0.7223 -0.3339 15352TIP3 H2 7566 8.564 2.903 9.399 -0.5332 -0.9305 -0.0563 15353TIP3 OH2 7567 6.112 3.826 10.584 -0.1668 0.1209 -0.7023 15353TIP3 H1 7568 6.194 3.838 10.536 0.3891 -1.7785 -0.2944 15353TIP3 H2 7569 6.103 3.732 10.595 -1.8607 0.3380 0.2335 15354TIP3 OH2 7570 10.641 4.758 0.333 -0.0529 -0.5831 -0.1461 15354TIP3 H1 7571 10.583 4.753 0.256 -0.8270 1.4710 0.2388 15354TIP3 H2 7572 10.697 4.681 0.326 0.3737 -0.1126 -3.1465 15355TIP3 OH2 7573 1.286 9.069 8.549 0.3446 0.1657 0.2948 15355TIP3 H1 7574 1.297 9.013 8.625 1.6079 0.5092 0.3826 15355TIP3 H2 7575 1.196 9.101 8.555 0.2581 -0.2554 1.3284 15356TIP3 OH2 7576 6.332 6.912 10.210 0.1904 -0.4861 -0.7052 15356TIP3 H1 7577 6.335 6.864 10.292 -1.2259 1.4807 0.5891 15356TIP3 H2 7578 6.303 7.000 10.234 -0.1127 0.2282 -3.2967 15357TIP3 OH2 7579 2.716 9.779 0.572 -0.2004 -0.2794 -0.3750 15357TIP3 H1 7580 2.802 9.765 0.611 -0.8521 -3.0468 0.2785 15357TIP3 H2 7581 2.664 9.817 0.643 0.4003 1.3269 -0.7482 15358TIP3 OH2 7582 9.133 6.614 9.653 0.2691 0.4227 0.1853 15358TIP3 H1 7583 9.145 6.575 9.566 2.3163 -1.3326 1.1581 15358TIP3 H2 7584 9.069 6.558 9.696 -0.4194 1.0401 -0.0128 15359TIP3 OH2 7585 10.693 7.701 0.201 -0.0218 -0.2559 0.1001 15359TIP3 H1 7586 10.626 7.634 0.213 -1.8136 1.3070 -0.7078 15359TIP3 H2 7587 10.745 7.697 0.281 0.7580 -3.4092 -0.4403 15360TIP3 OH2 7588 4.287 9.198 0.601 0.6415 -0.7997 0.0469 15360TIP3 H1 7589 4.290 9.147 0.520 0.5880 0.4023 -0.7366 15360TIP3 H2 7590 4.237 9.143 0.662 1.1834 -1.9736 -0.5316 15361TIP3 OH2 7591 6.685 0.240 0.067 -0.0621 0.1275 0.3289 15361TIP3 H1 7592 6.777 0.248 0.092 -0.1133 -1.7478 1.2499 15361TIP3 H2 7593 6.684 0.257 11.041 1.4174 -1.0195 0.0720 15362TIP3 OH2 7594 3.313 9.262 3.006 -0.6321 -0.0270 -0.2842 15362TIP3 H1 7595 3.408 9.265 3.000 -0.6304 -1.4825 -1.7818 15362TIP3 H2 7596 3.294 9.283 3.097 1.2219 -1.1178 0.4113 15363TIP3 OH2 7597 1.058 0.314 7.341 0.5794 0.0392 -0.0164 15363TIP3 H1 7598 1.035 0.221 7.349 -1.1885 0.3448 -0.9691 15363TIP3 H2 7599 0.991 0.350 7.283 0.2614 2.2839 1.6288 15364TIP3 OH2 7600 5.405 8.277 2.167 0.1735 -0.1889 -0.3742 15364TIP3 H1 7601 5.357 8.249 2.245 -0.8649 -0.1063 -0.9647 15364TIP3 H2 7602 5.487 8.228 2.171 -1.3599 -3.0375 -1.1321 15365TIP3 OH2 7603 6.018 10.068 8.407 -0.1120 -0.3304 0.4649 15365TIP3 H1 7604 5.952 9.998 8.414 -1.5325 0.9323 0.2680 15365TIP3 H2 7605 5.968 10.148 8.421 1.6734 0.6113 1.8000 15366TIP3 OH2 7606 9.408 7.296 9.793 0.4300 -0.1699 0.2444 15366TIP3 H1 7607 9.447 7.296 9.881 0.1857 -0.0774 0.3545 15366TIP3 H2 7608 9.320 7.332 9.806 0.5951 0.3762 -0.1307 15367TIP3 OH2 7609 10.534 5.663 0.482 -0.3085 0.1874 0.0212 15367TIP3 H1 7610 10.489 5.653 0.397 2.4559 0.1947 -1.5602 15367TIP3 H2 7611 10.576 5.749 0.477 1.7297 -0.7300 0.4215 15368TIP3 OH2 7612 6.092 8.474 0.858 0.1899 -0.4275 -0.2978 15368TIP3 H1 7613 6.008 8.429 0.846 0.0623 -0.5084 0.8176 15368TIP3 H2 7614 6.157 8.403 0.855 -0.0438 -0.7874 1.8758 15369TIP3 OH2 7615 9.082 3.146 9.993 0.2318 0.5422 0.2391 15369TIP3 H1 7616 8.987 3.141 9.989 0.2180 1.4378 -1.1758 15369TIP3 H2 7617 9.112 3.121 9.905 1.3376 -0.2724 0.8148 15370TIP3 OH2 7618 3.613 12.147 2.724 -0.5518 0.1745 -0.6277 15370TIP3 H1 7619 3.611 12.065 2.676 0.7133 -0.5227 0.4496 15370TIP3 H2 7620 3.580 12.126 2.812 0.5449 0.6062 -0.0857 15371TIP3 OH2 7621 7.133 11.146 10.818 -0.1275 -0.1826 -0.3328 15371TIP3 H1 7622 7.092 11.190 10.744 1.2691 -0.3452 -1.2478 15371TIP3 H2 7623 7.138 11.054 10.792 0.2538 -0.2606 0.0000 15372TIP3 OH2 7624 0.014 8.952 9.217 0.0864 -0.3101 -0.4488 15372TIP3 H1 7625 12.144 8.870 9.249 -1.0816 0.2316 -0.4045 15372TIP3 H2 7626 0.058 8.927 9.135 -0.1512 -1.0011 -0.3757 15373TIP3 OH2 7627 0.845 0.497 7.953 -0.0258 -0.0411 -0.0123 15373TIP3 H1 7628 0.881 0.486 8.040 2.0116 0.2230 -0.7691 15373TIP3 H2 7629 0.899 0.442 7.897 -1.9974 -1.1027 -0.9846 15374TIP3 OH2 7630 0.254 7.026 3.401 0.0415 0.5175 0.3590 15374TIP3 H1 7631 0.304 6.986 3.471 0.5362 -1.0489 -0.8189 15374TIP3 H2 7632 0.206 7.097 3.443 2.2996 1.3290 1.7645 15375TIP3 OH2 7633 10.515 1.042 3.035 0.2940 0.3187 -0.8627 15375TIP3 H1 7634 10.609 1.056 3.052 0.2276 -1.0636 0.9284 15375TIP3 H2 7635 10.513 0.966 2.977 0.2653 -0.6126 0.3285 15376TIP3 OH2 7636 5.640 3.200 9.144 0.5714 -0.2782 0.0345 15376TIP3 H1 7637 5.558 3.153 9.130 -0.5682 1.6206 0.0564 15376TIP3 H2 7638 5.707 3.131 9.144 -0.8974 -1.7841 -0.8822 15377TIP3 OH2 7639 9.804 3.146 9.923 -0.2913 -0.6757 0.0146 15377TIP3 H1 7640 9.720 3.128 9.880 -0.0963 1.2344 -1.3162 15377TIP3 H2 7641 9.848 3.062 9.924 -1.9967 -1.6223 0.2632 15378TIP3 OH2 7642 6.674 4.131 2.943 -0.6301 0.3451 0.4269 15378TIP3 H1 7643 6.664 4.147 3.037 -0.1705 1.1799 0.3418 15378TIP3 H2 7644 6.628 4.204 2.901 0.5942 0.8938 0.0167 15379TIP3 OH2 7645 3.599 8.144 10.927 -0.1610 -0.7784 -0.4551 15379TIP3 H1 7646 3.625 8.091 10.852 0.5904 -1.3074 0.1558 15379TIP3 H2 7647 3.544 8.213 10.890 -0.6745 -1.6453 -1.3400 15380TIP3 OH2 7648 5.149 3.502 3.329 0.0535 -0.3487 0.0318 15380TIP3 H1 7649 5.110 3.523 3.244 -2.1339 -1.9937 0.5530 15380TIP3 H2 7650 5.173 3.588 3.365 -3.2350 0.9064 -0.3333 15381TIP3 OH2 7651 1.301 1.524 0.946 -0.5349 0.4612 0.0028 15381TIP3 H1 7652 1.358 1.502 0.872 1.0181 0.6667 1.0990 15381TIP3 H2 7653 1.305 1.619 0.952 -0.7286 0.4523 0.2987 15382TIP3 OH2 7654 1.727 7.411 2.496 0.1228 -0.9068 0.4280 15382TIP3 H1 7655 1.772 7.492 2.520 -0.3965 0.0082 -1.4422 15382TIP3 H2 7656 1.635 7.427 2.518 0.0956 -1.1734 0.5096 15383TIP3 OH2 7657 2.235 2.972 8.878 -0.2060 -0.1327 -0.0343 15383TIP3 H1 7658 2.315 3.018 8.852 -0.6044 0.9601 0.6233 15383TIP3 H2 7659 2.164 3.032 8.857 -0.7166 -0.2815 1.1790 15384TIP3 OH2 7660 0.977 0.394 0.002 0.2202 -0.3493 0.1708 15384TIP3 H1 7661 0.925 0.371 0.079 -2.0955 -0.0117 -1.2230 15384TIP3 H2 7662 0.944 0.339 11.000 0.7785 0.8489 -1.0934 15385TIP3 OH2 7663 2.723 11.586 8.321 0.1192 -0.1920 -0.0155 15385TIP3 H1 7664 2.665 11.519 8.356 -0.2404 -0.6153 -1.3695 15385TIP3 H2 7665 2.722 11.656 8.387 1.4108 -1.9468 2.0127 15386TIP3 OH2 7666 11.437 6.390 0.491 -0.3842 0.0532 -0.1223 15386TIP3 H1 7667 11.462 6.324 0.426 -2.2128 -0.8352 0.0145 15386TIP3 H2 7668 11.382 6.452 0.442 1.0826 1.3475 -0.1844 15387TIP3 OH2 7669 12.002 7.763 1.884 0.0460 -0.4909 -0.0161 15387TIP3 H1 7670 12.012 7.854 1.855 0.3393 -0.6673 -0.4716 15387TIP3 H2 7671 11.946 7.723 1.818 0.5807 -0.8508 -0.2561 15388TIP3 OH2 7672 11.603 7.255 9.560 -0.0297 0.2751 0.9451 15388TIP3 H1 7673 11.651 7.243 9.642 0.9444 -0.9703 0.2348 15388TIP3 H2 7674 11.666 7.294 9.500 -0.2366 -0.2971 0.3351 15389TIP3 OH2 7675 3.973 3.349 10.998 -0.2297 0.3674 0.2660 15389TIP3 H1 7676 3.901 3.412 10.997 -0.7775 -0.2406 0.7130 15389TIP3 H2 7677 3.997 3.341 0.022 -0.4938 -0.4415 0.2701 15390TIP3 OH2 7678 3.815 1.014 7.981 -0.4347 0.1214 0.5320 15390TIP3 H1 7679 3.870 0.981 7.910 -0.3506 0.0337 0.6376 15390TIP3 H2 7680 3.816 1.109 7.970 1.2863 0.2853 1.6455 15391TIP3 OH2 7681 11.449 1.788 3.003 0.7223 -0.5920 -0.1634 15391TIP3 H1 7682 11.416 1.779 2.913 0.6645 -1.2362 -0.0773 15391TIP3 H2 7683 11.502 1.710 3.017 0.5071 -0.6240 0.4693 15392TIP3 OH2 7684 8.434 10.067 9.107 0.4465 0.0749 0.4015 15392TIP3 H1 7685 8.402 10.102 9.190 0.9959 -0.3549 0.8033 15392TIP3 H2 7686 8.450 9.974 9.124 -0.9641 -0.4045 -0.6334 15393TIP3 OH2 7687 3.432 0.881 0.058 0.2472 -0.2995 0.0588 15393TIP3 H1 7688 3.507 0.829 0.028 2.4391 1.7310 1.6133 15393TIP3 H2 7689 3.442 0.885 0.153 0.4008 3.0546 0.0245 15394TIP3 OH2 7690 0.204 10.925 2.066 0.0400 -0.0717 -0.1959 15394TIP3 H1 7691 0.208 10.955 1.976 1.2180 -0.8155 -0.4196 15394TIP3 H2 7692 0.112 10.930 2.089 0.0346 3.1286 -0.3765 15395TIP3 OH2 7693 7.979 5.168 9.512 -0.2111 0.2413 -0.1507 15395TIP3 H1 7694 8.032 5.233 9.466 0.9993 -0.3957 0.2966 15395TIP3 H2 7695 7.967 5.205 9.600 -0.7537 0.5090 -0.3334 15396TIP3 OH2 7696 0.586 6.816 8.611 -0.3516 -0.1630 -0.0192 15396TIP3 H1 7697 0.515 6.798 8.673 -0.4706 -1.0565 -0.4013 15396TIP3 H2 7698 0.663 6.831 8.667 -0.6301 -0.1488 0.3672 15397TIP3 OH2 7699 8.071 10.367 2.303 -0.6715 0.5479 -0.0851 15397TIP3 H1 7700 8.030 10.296 2.353 -0.2554 -0.1126 -0.6594 15397TIP3 H2 7701 8.153 10.383 2.349 -1.2849 1.4795 0.7301 15398TIP3 OH2 7702 3.834 5.114 1.198 -0.4509 -0.6343 -0.3602 15398TIP3 H1 7703 3.851 5.207 1.183 0.3910 -0.2482 2.4287 15398TIP3 H2 7704 3.774 5.089 1.128 2.2830 0.9775 -3.5610 15399TIP3 OH2 7705 0.302 2.637 9.011 0.4262 0.4598 -0.3047 15399TIP3 H1 7706 0.235 2.691 8.969 -1.5519 -2.6790 -1.5780 15399TIP3 H2 7707 0.383 2.659 8.964 -0.1213 2.6770 -0.3243 15400TIP3 OH2 7708 6.000 11.398 10.703 0.0588 -0.6400 -0.3895 15400TIP3 H1 7709 5.946 11.440 10.635 -0.3508 -1.7531 -0.7794 15400TIP3 H2 7710 6.074 11.360 10.655 -0.8986 -2.5708 -0.4614 15401TIP3 OH2 7711 3.242 9.096 9.827 0.1045 -0.2344 -0.4275 15401TIP3 H1 7712 3.162 9.061 9.866 0.2407 1.1092 1.1869 15401TIP3 H2 7713 3.225 9.189 9.818 0.9442 -0.1722 -1.4950 15402TIP3 OH2 7714 3.005 9.204 8.993 -0.3575 0.2101 0.2123 15402TIP3 H1 7715 3.037 9.128 9.043 1.6332 0.7464 -0.1531 15402TIP3 H2 7716 3.015 9.278 9.053 -1.3107 0.3598 0.2059 15403TIP3 OH2 7717 8.182 3.892 8.423 0.2558 0.2480 -0.6212 15403TIP3 H1 7718 8.109 3.942 8.461 -0.0933 -0.9730 0.4178 15403TIP3 H2 7719 8.182 3.810 8.473 2.5546 0.3451 -0.3689 15404TIP3 OH2 7720 11.820 11.164 9.170 -0.0908 0.2427 0.9567 15404TIP3 H1 7721 11.826 11.248 9.214 -0.0217 0.7890 -0.0629 15404TIP3 H2 7722 11.857 11.101 9.231 0.8917 1.1222 1.2821 15405TIP3 OH2 7723 2.728 9.585 9.737 -0.2309 0.3832 -0.5442 15405TIP3 H1 7724 2.671 9.541 9.801 -3.0482 2.4804 -1.4096 15405TIP3 H2 7725 2.798 9.622 9.790 1.2825 -3.3919 0.4258 15406TIP3 OH2 7726 1.247 0.971 7.507 0.8344 0.1376 0.1303 15406TIP3 H1 7727 1.197 0.890 7.494 1.3329 -0.1369 -0.0943 15406TIP3 H2 7728 1.330 0.956 7.462 0.3003 1.4049 -1.3795 15407TIP3 OH2 7729 8.667 9.745 1.762 0.1474 0.2372 0.5479 15407TIP3 H1 7730 8.672 9.820 1.821 0.7720 0.6034 0.0340 15407TIP3 H2 7731 8.756 9.711 1.758 0.1278 0.2443 -0.2087 15408TIP3 OH2 7732 8.217 5.170 2.907 -0.7239 0.6093 0.0214 15408TIP3 H1 7733 8.200 5.211 2.992 0.0072 1.8820 -0.4245 15408TIP3 H2 7734 8.210 5.242 2.844 0.1498 -0.0314 -0.8336 15409TIP3 OH2 7735 0.940 0.707 8.748 -0.3654 -0.5473 -0.0445 15409TIP3 H1 7736 0.922 0.792 8.709 -0.6085 -0.5225 0.1250 15409TIP3 H2 7737 1.006 0.725 8.816 0.6296 -0.7029 -0.9512 15410TIP3 OH2 7738 0.199 3.333 7.232 -0.3977 -0.4290 0.6871 15410TIP3 H1 7739 0.199 3.419 7.189 -0.3290 -1.6534 -1.9582 15410TIP3 H2 7740 0.106 3.316 7.250 -0.2993 0.8229 2.7781 15411TIP3 OH2 7741 3.161 2.533 1.118 0.3328 0.1295 -0.3884 15411TIP3 H1 7742 3.110 2.610 1.092 -0.4909 -0.6314 -1.1342 15411TIP3 H2 7743 3.097 2.477 1.163 0.1874 -1.2866 -2.2096 15412TIP3 OH2 7744 6.049 2.611 8.241 0.3681 -0.1919 -0.2145 15412TIP3 H1 7745 6.050 2.561 8.323 -0.6582 0.0352 -0.0527 15412TIP3 H2 7746 6.135 2.595 8.203 2.3175 2.4352 2.5659 15413TIP3 OH2 7747 11.221 9.771 10.244 -0.6765 -0.0155 0.3567 15413TIP3 H1 7748 11.220 9.795 10.337 -1.6539 -0.6826 0.5371 15413TIP3 H2 7749 11.151 9.824 10.205 -0.3036 0.2231 0.0108 15414TIP3 OH2 7750 4.207 2.702 10.066 0.5759 -0.3059 -0.1793 15414TIP3 H1 7751 4.276 2.725 10.129 1.2428 3.4742 -2.0044 15414TIP3 H2 7752 4.127 2.737 10.104 -0.4362 -4.0217 1.5684 15415TIP3 OH2 7753 1.993 0.302 2.197 0.3825 -0.3010 0.2422 15415TIP3 H1 7754 1.970 0.213 2.225 -1.9732 0.4812 1.0696 15415TIP3 H2 7755 2.017 0.292 2.105 0.8055 -1.8677 0.4806 15416TIP3 OH2 7756 9.625 10.236 2.820 0.1250 -0.1364 -0.0136 15416TIP3 H1 7757 9.583 10.155 2.848 -0.1101 0.0306 0.1196 15416TIP3 H2 7758 9.718 10.221 2.833 0.0526 -0.2494 0.3603 15417TIP3 OH2 7759 1.661 9.021 8.591 0.0311 -0.3423 0.1172 15417TIP3 H1 7760 1.615 8.946 8.629 -2.5710 0.1515 -1.7988 15417TIP3 H2 7761 1.649 9.011 8.497 0.4735 1.9828 -0.2330 15418TIP3 OH2 7762 5.219 10.068 8.865 -0.7346 -0.4953 -0.2885 15418TIP3 H1 7763 5.181 10.018 8.937 0.1331 0.2878 0.7513 15418TIP3 H2 7764 5.263 10.141 8.908 0.5765 -0.4985 -1.5583 15419TIP3 OH2 7765 10.701 11.160 10.854 0.2234 0.2042 -0.3987 15419TIP3 H1 7766 10.735 11.195 10.936 -0.6828 0.4722 -0.1154 15419TIP3 H2 7767 10.628 11.103 10.881 0.6241 -0.5940 -0.9543 15420TIP3 OH2 7768 5.000 4.846 0.365 -0.1465 0.6218 0.4678 15420TIP3 H1 7769 4.950 4.928 0.369 1.5348 1.6520 1.1534 15420TIP3 H2 7770 5.028 4.831 0.455 -1.5006 -1.4511 0.6103 15421TIP3 OH2 7771 0.154 9.395 10.739 0.0390 0.0807 0.2203 15421TIP3 H1 7772 0.206 9.459 10.787 0.3712 -0.9354 1.2492 15421TIP3 H2 7773 0.102 9.448 10.677 0.6989 1.2810 0.6620 15422TIP3 OH2 7774 5.481 4.004 1.714 -0.0192 -0.6263 -0.2244 15422TIP3 H1 7775 5.452 4.093 1.694 0.7147 -0.3368 -0.0247 15422TIP3 H2 7776 5.573 4.013 1.736 0.0517 -1.4344 -0.1576 15423TIP3 OH2 7777 7.761 2.604 9.719 0.4524 0.2571 -0.1946 15423TIP3 H1 7778 7.823 2.676 9.731 2.0258 -1.0395 -0.2596 15423TIP3 H2 7779 7.706 2.607 9.797 0.5645 1.4469 -0.1378 15424TIP3 OH2 7780 0.391 4.788 9.444 0.1127 0.3971 0.5995 15424TIP3 H1 7781 0.385 4.693 9.432 0.4693 0.4824 -0.3806 15424TIP3 H2 7782 0.402 4.800 9.539 -0.1921 -0.5203 0.7589 15425TIP3 OH2 7783 0.740 2.791 2.224 -0.1321 0.1660 -0.4788 15425TIP3 H1 7784 0.818 2.738 2.237 -0.5221 -0.6068 -1.1781 15425TIP3 H2 7785 0.772 2.875 2.192 0.5007 0.4033 0.7229 15426TIP3 OH2 7786 8.435 6.003 8.056 0.5642 -0.1167 -0.0667 15426TIP3 H1 7787 8.352 5.991 8.102 1.8708 -1.0043 2.2494 15426TIP3 H2 7788 8.432 5.941 7.983 -0.8583 -0.0036 -0.1197 15427TIP3 OH2 7789 2.479 3.155 1.015 0.3668 0.3923 -0.3725 15427TIP3 H1 7790 2.543 3.099 0.971 0.0629 -0.6454 0.4523 15427TIP3 H2 7791 2.394 3.125 0.982 0.1216 -0.5240 0.9880 15428TIP3 OH2 7792 12.157 10.091 1.150 -0.9793 -0.3848 -0.2278 15428TIP3 H1 7793 12.084 10.126 1.098 -0.4919 -1.6930 -1.8714 15428TIP3 H2 7794 0.068 10.120 1.102 -0.5211 -1.7596 -0.3370 15429TIP3 OH2 7795 5.033 10.105 2.103 0.6188 0.3541 -0.0724 15429TIP3 H1 7796 5.020 10.125 2.011 -0.7459 -0.2759 -0.0454 15429TIP3 H2 7797 5.127 10.113 2.117 0.9464 -0.3737 -1.7135 15430TIP3 OH2 7798 10.040 11.339 3.232 0.1779 0.7837 0.3860 15430TIP3 H1 7799 10.052 11.264 3.291 0.1343 0.8245 0.4475 15430TIP3 H2 7800 10.129 11.364 3.208 0.1672 -0.5604 -1.2537 15431TIP3 OH2 7801 6.322 0.381 10.384 0.6179 -0.2412 -0.1746 15431TIP3 H1 7802 6.417 0.379 10.373 0.7344 -0.0629 0.7123 15431TIP3 H2 7803 6.295 0.463 10.344 0.7557 -0.5850 -0.9870 15432TIP3 OH2 7804 0.684 2.927 8.068 -0.2958 0.0587 -0.1738 15432TIP3 H1 7805 0.728 3.005 8.033 -1.1967 1.0486 0.8537 15432TIP3 H2 7806 0.620 2.904 8.000 0.5433 -0.3222 -0.8647 15433TIP3 OH2 7807 6.392 7.652 8.040 -0.5732 0.5493 -0.6543 15433TIP3 H1 7808 6.402 7.641 7.945 1.3703 -0.0834 -0.4045 15433TIP3 H2 7809 6.297 7.651 8.053 -0.8991 0.9309 -2.6178 15434TIP3 OH2 7810 0.384 5.462 0.496 0.0104 -0.1730 -0.3861 15434TIP3 H1 7811 0.354 5.493 0.581 -0.1218 1.2939 -0.9225 15434TIP3 H2 7812 0.316 5.402 0.466 0.4707 -1.3687 0.8842 15435TIP3 OH2 7813 10.825 7.042 7.717 0.0689 -0.5692 0.2183 15435TIP3 H1 7814 10.897 6.980 7.711 0.9117 0.4315 -0.3002 15435TIP3 H2 7815 10.867 7.127 7.733 -0.9840 0.0406 -0.1195 15436TIP3 OH2 7816 10.558 3.744 7.806 0.8641 0.0808 0.6174 15436TIP3 H1 7817 10.626 3.720 7.742 0.5474 -0.0133 0.3127 15436TIP3 H2 7818 10.513 3.662 7.825 -0.3406 0.4290 -0.5657 15437TIP3 OH2 7819 7.689 4.826 0.763 -0.5858 0.2411 0.6767 15437TIP3 H1 7820 7.724 4.914 0.781 -2.4583 1.0236 0.7204 15437TIP3 H2 7821 7.645 4.801 0.844 -1.0126 -0.2526 0.2966 15438TIP3 OH2 7822 11.350 11.799 9.796 0.4380 -0.1507 -0.5045 15438TIP3 H1 7823 11.363 11.893 9.809 2.6314 -0.1102 -2.2978 15438TIP3 H2 7824 11.285 11.793 9.727 0.5281 0.0687 -0.6105 15439TIP3 OH2 7825 10.959 11.811 9.051 0.7622 0.1148 0.2319 15439TIP3 H1 7826 10.919 11.889 9.090 -2.4081 -0.5652 -1.2890 15439TIP3 H2 7827 10.983 11.756 9.125 0.3456 1.3150 1.2830 15440TIP3 OH2 7828 9.094 8.587 0.069 -0.2500 -0.0775 0.0201 15440TIP3 H1 7829 9.161 8.652 0.045 -0.0596 0.3653 1.6248 15440TIP3 H2 7830 9.031 8.591 11.065 -0.5147 2.2872 0.2911 15441TIP3 OH2 7831 10.004 10.063 1.406 -0.2842 -0.2567 0.2217 15441TIP3 H1 7832 9.987 9.988 1.350 -1.7826 -0.0212 0.3023 15441TIP3 H2 7833 9.993 10.029 1.495 -4.5563 0.6650 0.2710 15442TIP3 OH2 7834 11.418 8.212 2.360 0.3144 0.0449 0.3257 15442TIP3 H1 7835 11.429 8.124 2.325 0.4741 0.4028 -0.5459 15442TIP3 H2 7836 11.453 8.207 2.449 0.9257 -0.6133 0.0585 15443TIP3 OH2 7837 3.399 4.611 8.906 0.0367 -0.0938 0.2262 15443TIP3 H1 7838 3.386 4.678 8.974 -0.5439 1.0474 -0.9716 15443TIP3 H2 7839 3.477 4.640 8.859 0.6364 -1.0688 0.5938 15444TIP3 OH2 7840 6.398 8.216 2.152 0.1039 0.1634 -0.6401 15444TIP3 H1 7841 6.357 8.140 2.193 0.7022 -0.2177 -0.7416 15444TIP3 H2 7842 6.350 8.228 2.070 0.6309 -0.7077 -1.0922 15445TIP3 OH2 7843 9.422 1.278 8.043 0.8532 -0.1450 0.0594 15445TIP3 H1 7844 9.368 1.353 8.017 1.2690 0.2902 0.4325 15445TIP3 H2 7845 9.497 1.317 8.087 -0.5846 -0.8538 3.5014 15446TIP3 OH2 7846 2.515 11.623 7.281 0.6804 0.1970 -0.3740 15446TIP3 H1 7847 2.509 11.696 7.219 -1.6100 0.2032 -0.2180 15446TIP3 H2 7848 2.431 11.579 7.274 2.1464 -2.7523 -0.7661 15447TIP3 OH2 7849 1.046 5.439 7.100 -0.3787 -0.3088 0.6023 15447TIP3 H1 7850 1.003 5.523 7.115 -1.4610 -0.8227 0.4493 15447TIP3 H2 7851 1.027 5.418 7.009 -0.4663 -0.9145 0.7554 15448TIP3 OH2 7852 10.661 5.149 2.969 -0.4940 0.5750 0.1094 15448TIP3 H1 7853 10.753 5.172 2.981 -0.6759 0.7867 1.1640 15448TIP3 H2 7854 10.653 5.062 3.009 -1.1921 1.4549 1.9895 15449TIP3 OH2 7855 4.404 7.823 10.981 0.0068 -0.5133 -0.0998 15449TIP3 H1 7856 4.389 7.768 11.058 -1.7314 -0.1786 -0.1760 15449TIP3 H2 7857 4.489 7.793 10.947 -0.5136 -2.6009 0.3069 15450TIP3 OH2 7858 3.627 1.158 8.242 0.0170 0.2765 0.1636 15450TIP3 H1 7859 3.713 1.116 8.241 -0.5054 -0.8309 0.3248 15450TIP3 H2 7860 3.611 1.182 8.151 0.7555 1.0775 0.2256 15451TIP3 OH2 7861 10.744 10.380 1.744 0.5589 -0.3697 -0.3045 15451TIP3 H1 7862 10.727 10.416 1.831 -0.0793 0.2724 -0.6868 15451TIP3 H2 7863 10.834 10.348 1.748 0.6340 -0.0672 0.4958 15452TIP3 OH2 7864 5.683 8.565 1.026 -0.5918 -0.0362 -0.2839 15452TIP3 H1 7865 5.623 8.567 1.101 -0.0543 1.5763 0.1370 15452TIP3 H2 7866 5.639 8.617 0.959 -0.0849 0.3755 -0.3001 15453TIP3 OH2 7867 10.337 11.976 2.844 -0.2074 -0.6726 0.6522 15453TIP3 H1 7868 10.259 12.013 2.802 1.3507 0.4413 -1.3825 15453TIP3 H2 7869 10.367 11.908 2.783 0.3883 -1.1442 1.4534 15454TIP3 OH2 7870 6.836 2.224 9.785 0.7181 0.0912 0.1530 15454TIP3 H1 7871 6.787 2.257 9.861 1.4806 0.9853 0.2866 15454TIP3 H2 7872 6.840 2.298 9.725 -0.1672 -0.7164 -0.9318 15455TIP3 OH2 7873 8.186 2.610 3.278 -0.2701 0.0424 -0.1265 15455TIP3 H1 7874 8.260 2.659 3.244 0.3912 -1.1039 -0.3950 15455TIP3 H2 7875 8.206 2.597 3.371 0.1153 -0.6675 -0.2982 15456TIP3 OH2 7876 1.061 0.925 1.489 0.0053 0.5161 0.0211 15456TIP3 H1 7877 0.974 0.932 1.450 0.0806 0.6880 -0.1179 15456TIP3 H2 7878 1.048 0.947 1.582 0.3175 3.1939 -0.4972 15457TIP3 OH2 7879 0.380 4.951 2.219 -0.2779 -0.2919 0.5787 15457TIP3 H1 7880 0.332 4.929 2.299 0.6876 -2.1256 0.7110 15457TIP3 H2 7881 0.336 4.902 2.150 0.7432 -1.1754 0.5307 15458TIP3 OH2 7882 3.679 10.457 10.657 0.4105 -0.7037 0.0456 15458TIP3 H1 7883 3.617 10.421 10.721 0.1712 1.9425 1.4851 15458TIP3 H2 7884 3.624 10.501 10.593 0.6163 1.7689 1.3965 15459TIP3 OH2 7885 11.851 2.230 10.427 -0.2944 -0.2164 -0.8874 15459TIP3 H1 7886 11.882 2.319 10.443 -0.1986 -0.2841 -0.6935 15459TIP3 H2 7887 11.861 2.217 10.333 -2.7558 0.9145 -1.3850 15460TIP3 OH2 7888 2.656 2.350 3.725 -0.3667 0.0271 0.6620 15460TIP3 H1 7889 2.733 2.383 3.680 0.2014 0.4744 1.9251 15460TIP3 H2 7890 2.582 2.392 3.681 0.1576 0.3004 0.0367 15461TIP3 OH2 7891 1.023 2.467 10.510 -0.1901 0.1006 -0.9450 15461TIP3 H1 7892 0.973 2.417 10.446 -0.9538 -4.1274 2.5187 15461TIP3 H2 7893 0.959 2.527 10.549 -1.9261 -2.8241 1.0453 15462TIP3 OH2 7894 11.995 3.696 1.301 -0.0782 -0.1502 0.6726 15462TIP3 H1 7895 12.048 3.763 1.345 1.6783 0.5213 -2.2224 15462TIP3 H2 7896 12.036 3.613 1.326 1.3845 0.2676 -0.1917 15463TIP3 OH2 7897 9.189 3.749 1.652 -0.1091 -0.0556 0.3069 15463TIP3 H1 7898 9.207 3.840 1.676 -2.5771 1.2376 -2.1867 15463TIP3 H2 7899 9.272 3.717 1.618 0.9005 1.1145 1.5465 15464TIP3 OH2 7900 9.948 11.792 10.424 0.0175 -0.3374 0.3227 15464TIP3 H1 7901 9.979 11.713 10.467 -1.8080 -0.8892 0.7347 15464TIP3 H2 7902 9.945 11.770 10.331 1.0651 -0.1786 0.2433 15465TIP3 OH2 7903 11.545 1.198 9.340 0.4742 -0.3988 0.3487 15465TIP3 H1 7904 11.591 1.162 9.265 1.1953 -1.8123 1.4246 15465TIP3 H2 7905 11.600 1.269 9.371 1.2930 -1.2018 0.8019 15466TIP3 OH2 7906 2.876 1.321 3.641 -0.0889 -0.2980 0.4071 15466TIP3 H1 7907 2.813 1.279 3.699 -0.1695 -0.7111 0.0249 15466TIP3 H2 7908 2.852 1.414 3.644 1.0556 -0.0052 2.4706 15467TIP3 OH2 7909 6.847 10.495 3.254 -0.1436 -0.0531 0.0316 15467TIP3 H1 7910 6.820 10.458 3.338 0.5412 -0.4983 0.0600 15467TIP3 H2 7911 6.777 10.470 3.193 0.5873 -1.9505 -0.0902 15468TIP3 OH2 7912 7.090 11.490 8.021 -0.1548 -0.3223 0.0230 15468TIP3 H1 7913 7.108 11.403 7.986 0.1018 0.0470 -0.7732 15468TIP3 H2 7914 7.023 11.526 7.963 0.6361 0.4866 -0.4101 15469TIP3 OH2 7915 8.737 2.154 9.408 -0.0423 0.4571 -0.3892 15469TIP3 H1 7916 8.715 2.175 9.499 -0.4917 0.7475 -0.5626 15469TIP3 H2 7917 8.831 2.137 9.410 0.1660 1.5450 -0.0647 15470TIP3 OH2 7918 1.688 9.841 2.966 -0.5728 -0.4934 0.6166 15470TIP3 H1 7919 1.763 9.900 2.978 -1.3041 0.4044 0.8900 15470TIP3 H2 7920 1.654 9.827 3.055 -1.0895 -0.4121 0.4351 15471TIP3 OH2 7921 11.895 12.072 0.259 -0.0191 -0.7848 -0.3592 15471TIP3 H1 7922 11.981 12.058 0.299 -0.4412 -1.5287 0.2931 15471TIP3 H2 7923 11.892 12.167 0.243 1.3852 -0.8750 -1.4612 15472TIP3 OH2 7924 4.983 7.218 8.061 -0.0589 0.4815 0.1050 15472TIP3 H1 7925 4.899 7.199 8.019 -0.7722 -0.2343 1.7631 15472TIP3 H2 7926 4.958 7.255 8.146 1.2697 -0.8422 1.1154 15473TIP3 OH2 7927 12.099 5.035 9.249 0.4991 0.1917 0.3662 15473TIP3 H1 7928 12.108 5.112 9.305 1.1819 0.3355 0.0753 15473TIP3 H2 7929 0.021 5.002 9.240 0.1478 -1.0434 1.0514 15474TIP3 OH2 7930 11.025 5.914 2.476 0.3902 -0.3029 0.4623 15474TIP3 H1 7931 11.065 5.975 2.415 0.5019 0.9421 1.7296 15474TIP3 H2 7932 10.995 5.841 2.421 0.4404 0.7791 -1.0623 15475TIP3 OH2 7933 3.373 6.079 1.882 0.2203 0.0982 0.5561 15475TIP3 H1 7934 3.392 6.073 1.789 -0.7220 -1.5215 0.4281 15475TIP3 H2 7935 3.413 6.000 1.919 -2.3780 -1.1208 0.9388 15476TIP3 OH2 7936 8.089 9.739 0.325 -0.4867 -0.3158 -0.4005 15476TIP3 H1 7937 8.062 9.653 0.356 -0.3129 -0.7427 -1.3779 15476TIP3 H2 7938 8.008 9.780 0.293 -0.3128 -0.8471 -1.5875 15477TIP3 OH2 7939 5.764 9.668 2.903 0.0611 -0.1472 -0.0491 15477TIP3 H1 7940 5.821 9.684 2.979 -0.7313 -0.0870 0.5484 15477TIP3 H2 7941 5.683 9.634 2.941 -1.9632 3.7074 -0.3998 15478TIP3 OH2 7942 2.258 8.512 8.737 0.8794 0.6626 -0.2146 15478TIP3 H1 7943 2.313 8.434 8.731 1.3099 0.8720 0.7335 15478TIP3 H2 7944 2.201 8.508 8.661 -0.9253 -2.0050 1.1258 15479TIP3 OH2 7945 11.816 5.613 1.181 0.4968 0.3679 -0.4277 15479TIP3 H1 7946 11.776 5.626 1.095 1.0636 -0.0346 -0.7597 15479TIP3 H2 7947 11.865 5.694 1.198 0.8175 0.2371 -0.7243 15480TIP3 OH2 7948 0.571 8.373 1.007 -0.0901 -0.1140 0.0003 15480TIP3 H1 7949 0.528 8.432 0.945 0.3271 0.3166 0.1077 15480TIP3 H2 7950 0.538 8.286 0.985 -0.0244 0.0471 -0.7604 15481TIP3 OH2 7951 5.478 6.607 2.328 -0.0265 -0.4014 0.3612 15481TIP3 H1 7952 5.451 6.571 2.243 -0.3882 0.5707 0.0570 15481TIP3 H2 7953 5.544 6.545 2.360 -0.1521 -0.9744 -0.4602 15482TIP3 OH2 7954 6.787 8.045 2.359 0.9684 -0.1895 -0.1059 15482TIP3 H1 7955 6.751 7.974 2.307 -2.5578 1.2074 0.1956 15482TIP3 H2 7956 6.763 8.025 2.449 1.1573 0.6936 0.1575 15483TIP3 OH2 7957 11.132 10.657 9.786 0.7386 0.3517 -0.0545 15483TIP3 H1 7958 11.209 10.658 9.729 1.9417 -0.0306 1.4988 15483TIP3 H2 7959 11.111 10.750 9.798 2.4599 0.6310 1.3660 15484TIP3 OH2 7960 6.434 8.121 2.477 0.0410 -0.1593 0.8957 15484TIP3 H1 7961 6.492 8.096 2.549 3.6493 0.6748 -1.4621 15484TIP3 H2 7962 6.473 8.081 2.399 -2.4175 0.7821 -0.9660 15485TIP3 OH2 7963 5.346 0.672 7.844 0.2548 0.0652 -0.5419 15485TIP3 H1 7964 5.357 0.679 7.750 0.7399 -0.6153 -0.5381 15485TIP3 H2 7965 5.360 0.579 7.864 2.7490 0.6009 0.5208 15486TIP3 OH2 7966 3.769 1.298 10.845 -1.0289 -0.2100 0.3753 15486TIP3 H1 7967 3.827 1.368 10.875 1.5982 -1.8879 -0.3607 15486TIP3 H2 7968 3.727 1.333 10.767 -0.9343 1.0456 0.8624 15487TIP3 OH2 7969 11.671 0.610 7.611 0.1994 0.9055 -0.7207 15487TIP3 H1 7970 11.670 0.650 7.698 0.7964 -3.2641 1.4453 15487TIP3 H2 7971 11.754 0.637 7.573 1.2657 0.5943 1.2458 15488TIP3 OH2 7972 12.045 8.676 7.026 0.0922 -0.5708 -0.4030 15488TIP3 H1 7973 12.068 8.583 7.033 0.1120 -0.4626 1.8483 15488TIP3 H2 7974 12.114 8.721 7.073 -1.1417 0.3459 0.6086 15489TIP3 OH2 7975 5.042 9.016 8.704 0.8787 -0.1727 0.5108 15489TIP3 H1 7976 4.982 8.989 8.774 0.2240 0.4779 0.2013 15489TIP3 H2 7977 4.986 9.052 8.636 1.5098 -0.7912 -0.3630 15490TIP3 OH2 7978 5.957 1.153 9.601 -0.2500 0.6026 -0.4388 15490TIP3 H1 7979 6.017 1.089 9.638 0.6557 1.7687 0.1595 15490TIP3 H2 7980 5.872 1.130 9.638 0.2027 0.2192 0.3791 15491TIP3 OH2 7981 6.619 1.431 1.271 -0.0602 -0.4982 -0.3047 15491TIP3 H1 7982 6.687 1.496 1.253 1.0386 -2.0119 -2.0691 15491TIP3 H2 7983 6.658 1.347 1.244 -2.1023 -1.6326 0.0187 15492TIP3 OH2 7984 2.526 1.421 10.112 0.4566 -0.1329 -1.0080 15492TIP3 H1 7985 2.534 1.516 10.119 0.5869 -0.2538 1.2351 15492TIP3 H2 7986 2.443 1.401 10.156 2.5746 -1.3532 2.9388 15493TIP3 OH2 7987 4.676 0.805 8.240 -0.6702 -0.6130 -0.0750 15493TIP3 H1 7988 4.615 0.828 8.310 -0.1602 -1.8954 0.8202 15493TIP3 H2 7989 4.763 0.824 8.277 -0.4616 2.7587 -1.8954 15494TIP3 OH2 7990 9.393 7.939 9.688 0.1016 0.1917 0.4036 15494TIP3 H1 7991 9.299 7.945 9.705 -0.0619 0.4630 -0.5228 15494TIP3 H2 7992 9.434 7.983 9.763 -0.5340 0.6078 0.5202 15495TIP3 OH2 7993 4.055 4.913 1.261 0.5097 0.2903 -0.2875 15495TIP3 H1 7994 4.091 4.936 1.347 0.5535 -1.9224 0.3614 15495TIP3 H2 7995 3.990 4.981 1.243 0.3821 0.7193 1.5810 15496TIP3 OH2 7996 9.853 6.807 2.165 -0.3373 0.0917 -0.5023 15496TIP3 H1 7997 9.792 6.866 2.121 -1.6180 0.0801 1.1758 15496TIP3 H2 7998 9.799 6.737 2.200 0.9934 -1.3547 -1.1926 15497TIP3 OH2 7999 11.516 1.766 0.891 0.1653 0.0758 0.2611 15497TIP3 H1 8000 11.461 1.842 0.908 -0.2274 0.1561 -1.2288 15497TIP3 H2 8001 11.465 1.712 0.831 -0.2067 -2.1481 2.4302 15498TIP3 OH2 8002 8.175 11.679 1.601 0.1733 0.0219 -0.1237 15498TIP3 H1 8003 8.258 11.634 1.619 0.5407 0.2657 -1.1280 15498TIP3 H2 8004 8.198 11.746 1.536 -0.7512 0.3278 -0.1484 15499TIP3 OH2 8005 11.721 11.490 8.596 -0.7992 0.1249 -0.2042 15499TIP3 H1 8006 11.737 11.550 8.523 -0.7320 -0.6280 -0.8259 15499TIP3 H2 8007 11.667 11.540 8.657 -1.3885 0.5596 -1.0629 15500TIP3 OH2 8008 5.013 5.005 10.725 -0.6911 -0.2376 0.8407 15500TIP3 H1 8009 4.949 4.979 10.659 -0.4277 0.1846 0.4078 15500TIP3 H2 8010 5.013 5.101 10.721 0.2009 -0.2406 0.6024 15501TIP3 OH2 8011 4.027 0.945 6.926 -0.3684 0.1253 -0.3056 15501TIP3 H1 8012 4.101 0.963 6.985 1.8155 -1.0981 -2.4750 15501TIP3 H2 8013 4.037 0.853 6.903 -1.4755 0.4057 -2.1199 15502TIP3 OH2 8014 9.990 9.870 2.066 -0.1060 0.1315 -0.2531 15502TIP3 H1 8015 10.078 9.842 2.040 -0.4218 0.7820 -2.1323 15502TIP3 H2 8016 10.005 9.947 2.122 0.5313 -0.2200 0.0747 15503TIP3 OH2 8017 7.221 11.369 9.868 -0.1272 0.5867 0.1904 15503TIP3 H1 8018 7.171 11.406 9.795 -0.0923 2.4867 1.0578 15503TIP3 H2 8019 7.227 11.440 9.932 3.0909 0.2560 0.4457 15504TIP3 OH2 8020 0.335 0.213 3.504 -0.1753 0.2589 -0.0112 15504TIP3 H1 8021 0.250 0.256 3.497 -0.3715 0.3204 1.9993 15504TIP3 H2 8022 0.317 0.131 3.552 0.7270 -0.3096 -0.6017 15505TIP3 OH2 8023 10.084 2.024 7.532 -0.4785 0.1565 0.3703 15505TIP3 H1 8024 10.036 2.080 7.471 -1.3309 0.8725 1.6438 15505TIP3 H2 8025 10.170 2.013 7.492 -0.7969 1.1146 -0.6418 15506TIP3 OH2 8026 1.883 11.216 7.176 -0.0340 0.3878 0.6428 15506TIP3 H1 8027 1.870 11.287 7.112 0.9498 1.7864 1.9273 15506TIP3 H2 8028 1.797 11.204 7.216 -0.4779 0.0341 -0.3893 15507TIP3 OH2 8029 0.777 3.847 9.130 0.1296 0.2372 -0.1977 15507TIP3 H1 8030 0.839 3.855 9.201 2.3672 -1.1631 -1.8516 15507TIP3 H2 8031 0.699 3.807 9.169 1.7798 -1.7376 1.2560 15508TIP3 OH2 8032 11.107 3.234 2.663 0.1320 -0.4032 -0.2492 15508TIP3 H1 8033 11.140 3.167 2.723 -0.4125 -0.4896 -0.0392 15508TIP3 H2 8034 11.129 3.317 2.705 0.7340 -0.4519 -0.4694 15509TIP3 OH2 8035 2.514 1.764 7.963 -0.0561 -0.0178 -0.0556 15509TIP3 H1 8036 2.511 1.860 7.961 1.2329 0.1016 1.2042 15509TIP3 H2 8037 2.444 1.739 8.023 1.1616 0.3517 1.6187 15510TIP3 OH2 8038 0.211 8.392 2.206 -0.2184 0.0081 0.9749 15510TIP3 H1 8039 0.212 8.397 2.301 -0.7410 0.5799 0.9577 15510TIP3 H2 8040 0.245 8.477 2.177 2.1128 -0.9448 0.6311 15511TIP3 OH2 8041 8.335 4.927 10.057 0.6821 -0.0663 0.0777 15511TIP3 H1 8042 8.355 4.955 10.147 1.1047 -0.1386 0.0085 15511TIP3 H2 8043 8.300 4.838 10.068 0.2500 0.1214 0.2155 15512TIP3 OH2 8044 4.016 5.407 8.852 0.0723 0.4423 -0.6911 15512TIP3 H1 8045 3.948 5.350 8.817 1.4836 -1.2606 -0.7877 15512TIP3 H2 8046 3.994 5.417 8.945 0.0385 -0.6261 -0.5755 15513TIP3 OH2 8047 7.137 6.116 9.228 -0.5562 0.3490 -0.2864 15513TIP3 H1 8048 7.102 6.083 9.311 -0.2122 1.8604 0.5008 15513TIP3 H2 8049 7.067 6.103 9.165 -0.5167 -1.6058 0.0354 15514TIP3 OH2 8050 1.089 1.524 2.409 0.1901 -0.2051 -0.1687 15514TIP3 H1 8051 1.135 1.556 2.331 1.8400 -1.5576 0.1832 15514TIP3 H2 8052 1.026 1.593 2.429 0.5575 0.7416 -1.9774 15515TIP3 OH2 8053 8.219 4.515 8.621 -0.2594 -0.4449 0.3349 15515TIP3 H1 8054 8.171 4.487 8.699 0.2038 2.3499 1.7476 15515TIP3 H2 8055 8.153 4.558 8.567 -0.1100 -0.0325 0.4705 15516TIP3 OH2 8056 11.215 8.162 1.891 -0.0794 0.7055 -0.2773 15516TIP3 H1 8057 11.169 8.138 1.971 0.5153 0.7014 0.0731 15516TIP3 H2 8058 11.302 8.122 1.901 -0.5888 -0.8738 -1.7545 15517TIP3 OH2 8059 3.714 7.987 9.295 0.8038 0.1836 0.0488 15517TIP3 H1 8060 3.688 7.980 9.203 -0.0429 0.5539 0.2481 15517TIP3 H2 8061 3.672 8.067 9.326 2.6940 1.1573 0.2568 15518TIP3 OH2 8062 0.489 5.112 0.040 0.1316 -0.0603 -0.8750 15518TIP3 H1 8063 0.574 5.069 0.044 -0.8958 -2.3810 -1.6398 15518TIP3 H2 8064 0.441 5.063 11.040 -3.3580 -1.9672 2.5286 15519TIP3 OH2 8065 9.215 11.179 0.172 -0.5967 -0.8316 -0.5447 15519TIP3 H1 8066 9.229 11.187 0.267 -0.6722 -0.7748 -0.5376 15519TIP3 H2 8067 9.200 11.269 0.143 0.4739 -0.7174 -0.7858 15520TIP3 OH2 8068 10.141 8.005 0.518 -0.0832 0.1768 0.0598 15520TIP3 H1 8069 10.144 7.932 0.456 2.1355 -0.4822 0.8394 15520TIP3 H2 8070 10.079 7.976 0.585 -0.8178 -0.0602 -0.7078 15521TIP3 OH2 8071 2.854 6.626 8.926 -0.1573 -0.7384 0.2278 15521TIP3 H1 8072 2.891 6.558 8.982 -1.9102 -0.0088 2.4258 15521TIP3 H2 8073 2.793 6.580 8.868 0.2276 -1.2705 0.2432 15522TIP3 OH2 8074 4.429 1.466 9.951 0.4359 0.2547 0.1972 15522TIP3 H1 8075 4.421 1.561 9.963 0.8592 0.1500 1.4213 15522TIP3 H2 8076 4.419 1.453 9.857 -0.4775 1.4274 0.1157 15523TIP3 OH2 8077 11.030 4.632 11.024 0.2440 -0.6224 0.2232 15523TIP3 H1 8078 11.078 4.633 10.941 -0.3812 -0.1328 -0.1422 15523TIP3 H2 8079 11.079 4.571 0.012 0.8054 -0.7688 -0.4222 15524TIP3 OH2 8080 5.405 12.102 3.382 0.1226 0.2184 0.3914 15524TIP3 H1 8081 5.459 12.145 3.448 0.0670 1.3664 -0.2795 15524TIP3 H2 8082 5.351 12.039 3.431 0.0980 1.0242 1.4271 15525TIP3 OH2 8083 3.469 3.920 2.272 0.0688 -0.1924 -0.1991 15525TIP3 H1 8084 3.471 3.974 2.193 -0.0260 0.2092 0.0683 15525TIP3 H2 8085 3.556 3.880 2.277 -0.0189 -0.4419 -0.6586 15526TIP3 OH2 8086 2.705 10.069 2.715 0.1355 0.3572 0.7183 15526TIP3 H1 8087 2.632 10.008 2.708 -0.5352 1.1743 0.3047 15526TIP3 H2 8088 2.676 10.134 2.778 0.0208 1.3218 -0.2957 15527TIP3 OH2 8089 1.128 5.818 8.558 -0.6039 -0.5701 0.2236 15527TIP3 H1 8090 1.161 5.731 8.582 -1.1372 -0.5218 1.1887 15527TIP3 H2 8091 1.041 5.821 8.596 -0.1558 0.8186 1.1930 15528TIP3 OH2 8092 9.979 10.894 2.231 0.5579 -0.3185 0.7076 15528TIP3 H1 8093 10.009 10.976 2.191 0.1841 0.5283 2.0582 15528TIP3 H2 8094 9.943 10.843 2.159 1.1406 0.5438 -0.2274 15529TIP3 OH2 8095 5.414 0.745 3.216 -0.1382 0.1904 0.1557 15529TIP3 H1 8096 5.385 0.700 3.137 -3.9123 0.7794 0.9981 15529TIP3 H2 8097 5.493 0.792 3.190 -0.6164 -0.5047 -2.9191 15530TIP3 OH2 8098 7.127 4.405 1.378 0.3059 -0.2452 -0.4088 15530TIP3 H1 8099 7.135 4.385 1.471 -2.0694 -2.8404 -0.6149 15530TIP3 H2 8100 7.045 4.454 1.370 2.0668 2.8790 -0.9087 15531TIP3 OH2 8101 11.804 7.644 0.921 -0.1358 0.0125 0.7796 15531TIP3 H1 8102 11.752 7.634 0.842 -0.8486 -0.9141 1.3428 15531TIP3 H2 8103 11.872 7.577 0.914 0.3293 0.5001 0.5577 15532TIP3 OH2 8104 1.509 11.898 9.080 0.4726 -0.3866 0.0197 15532TIP3 H1 8105 1.551 11.907 8.995 1.9267 1.4884 0.8657 15532TIP3 H2 8106 1.426 11.854 9.062 1.6088 -1.8591 -2.0711 15533TIP3 OH2 8107 4.774 2.949 8.357 0.6439 0.7356 0.4635 15533TIP3 H1 8108 4.857 2.976 8.317 0.2899 1.4986 0.2296 15533TIP3 H2 8109 4.718 2.928 8.283 -0.0041 2.1195 0.5374 15534TIP3 OH2 8110 11.718 0.583 3.143 -0.8449 0.0463 0.2404 15534TIP3 H1 8111 11.714 0.517 3.213 -1.0075 0.9291 1.0955 15534TIP3 H2 8112 11.646 0.642 3.163 -0.6522 0.5268 -0.4674 15535TIP3 OH2 8113 6.778 5.674 2.783 -0.3342 -0.1756 0.3651 15535TIP3 H1 8114 6.710 5.736 2.758 -0.3928 -0.4213 -0.1061 15535TIP3 H2 8115 6.817 5.711 2.862 -1.2067 -0.1775 0.8085 15536TIP3 OH2 8116 5.758 6.953 2.777 0.1928 0.5458 0.4619 15536TIP3 H1 8117 5.665 6.972 2.795 0.2013 0.8070 0.2368 15536TIP3 H2 8118 5.786 7.024 2.720 -0.0086 -0.6207 -1.1515 15537TIP3 OH2 8119 6.568 0.813 0.696 0.1308 -0.0302 -0.0184 15537TIP3 H1 8120 6.635 0.876 0.669 -1.0638 1.9348 1.3579 15537TIP3 H2 8121 6.496 0.867 0.729 -0.5208 -2.1062 2.2514 15538TIP3 OH2 8122 8.730 9.123 0.571 -0.2363 -0.1627 0.1956 15538TIP3 H1 8123 8.819 9.150 0.550 -0.3821 1.6694 1.7034 15538TIP3 H2 8124 8.739 9.065 0.647 -0.3079 -0.1988 0.1775 15539TIP3 OH2 8125 8.891 5.064 3.927 -0.3459 -0.2194 0.4303 15539TIP3 H1 8126 8.946 5.058 3.848 -2.4636 -0.0820 -1.1437 15539TIP3 H2 8127 8.802 5.074 3.893 -1.4999 -1.5068 2.8565 15540TIP3 OH2 8128 3.362 7.441 2.910 -0.7011 0.3244 -0.3291 15540TIP3 H1 8129 3.388 7.519 2.960 -1.3729 0.9190 -0.8943 15540TIP3 H2 8130 3.389 7.461 2.820 0.4313 -0.7093 -0.2401 15541TIP3 OH2 8131 11.150 8.520 3.231 -0.3187 0.3783 0.1615 15541TIP3 H1 8132 11.104 8.574 3.296 2.2309 0.3780 2.1196 15541TIP3 H2 8133 11.130 8.429 3.257 1.8536 0.3442 1.9884 15542TIP3 OH2 8134 4.446 6.003 10.249 -0.4158 -0.3192 -0.1674 15542TIP3 H1 8135 4.532 5.987 10.288 -0.2264 0.9495 -0.0037 15542TIP3 H2 8136 4.384 5.972 10.315 -0.0922 1.3917 1.0135 15543TIP3 OH2 8137 6.175 1.976 1.909 -1.0635 0.0492 -0.2477 15543TIP3 H1 8138 6.106 1.927 1.954 0.3781 -1.5114 0.3548 15543TIP3 H2 8139 6.178 1.939 1.821 -0.3107 -0.6355 0.0539 15544TIP3 OH2 8140 2.001 8.486 8.827 0.0197 -0.3371 0.7158 15544TIP3 H1 8141 2.086 8.495 8.786 -1.0646 -0.0213 -1.5887 15544TIP3 H2 8142 2.017 8.431 8.904 2.0018 -1.6855 -0.5816 15545TIP3 OH2 8143 5.083 10.751 8.541 0.0834 0.5867 0.0200 15545TIP3 H1 8144 5.013 10.762 8.605 0.1067 -0.7145 0.2915 15545TIP3 H2 8145 5.108 10.659 8.548 -0.1626 0.3110 -2.1220 15546TIP3 OH2 8146 7.411 3.082 1.738 0.1461 0.2224 -0.0286 15546TIP3 H1 8147 7.439 2.993 1.717 -1.6279 -0.6210 1.0004 15546TIP3 H2 8148 7.318 3.085 1.714 0.4067 2.1591 -1.0496 15547TIP3 OH2 8149 3.099 3.562 10.715 0.3374 -0.2946 0.3354 15547TIP3 H1 8150 3.110 3.583 10.807 1.5339 1.0724 -0.0849 15547TIP3 H2 8151 3.161 3.619 10.670 -0.6150 -0.5426 -1.3650 15548TIP3 OH2 8152 2.030 9.071 0.681 0.4846 -0.0514 0.0445 15548TIP3 H1 8153 1.968 9.143 0.676 -1.3301 -1.5601 -0.2465 15548TIP3 H2 8154 2.095 9.100 0.746 0.7128 2.4307 -1.1868 15549TIP3 OH2 8155 6.202 7.547 9.572 0.3376 0.8551 -0.3549 15549TIP3 H1 8156 6.195 7.607 9.497 1.2477 0.9205 -0.3990 15549TIP3 H2 8157 6.212 7.460 9.532 -3.3193 0.2365 -0.3395 15550TIP3 OH2 8158 1.157 5.476 7.572 -0.0769 -0.2651 0.8277 15550TIP3 H1 8159 1.151 5.402 7.512 1.0554 -0.4470 0.9241 15550TIP3 H2 8160 1.144 5.553 7.516 -2.3480 -0.5270 0.8895 15551TIP3 OH2 8161 12.044 9.809 3.034 -0.2018 -0.2026 0.7942 15551TIP3 H1 8162 12.136 9.820 3.009 -0.5619 -0.1353 -0.5875 15551TIP3 H2 8163 12.047 9.753 3.112 0.9644 -0.8979 0.2877 15552TIP3 OH2 8164 10.172 2.588 1.786 -0.5095 0.2077 0.1078 15552TIP3 H1 8165 10.135 2.672 1.761 -0.1859 0.3209 0.0067 15552TIP3 H2 8166 10.239 2.570 1.720 -0.1813 0.1430 0.4536 15553TIP3 OH2 8167 3.125 5.380 9.567 -0.3987 -0.5039 0.3124 15553TIP3 H1 8168 3.057 5.368 9.634 -0.0293 -1.2244 0.5660 15553TIP3 H2 8169 3.165 5.464 9.589 -0.7298 -0.4163 0.5978 15554TIP3 OH2 8170 7.381 12.146 1.048 -0.6463 -0.2825 0.2697 15554TIP3 H1 8171 7.450 0.044 1.047 -1.7429 0.9390 -1.4290 15554TIP3 H2 8172 7.343 12.152 1.136 -1.1861 1.9291 -0.0510 15555TIP3 OH2 8173 2.202 1.015 2.946 0.0193 0.2175 -0.1906 15555TIP3 H1 8174 2.278 0.970 2.982 -0.0596 -0.8972 -1.3390 15555TIP3 H2 8175 2.132 0.949 2.949 -1.4577 1.7148 2.4699 15556TIP3 OH2 8176 1.957 7.504 1.511 0.0701 0.0390 0.0701 15556TIP3 H1 8177 1.993 7.421 1.542 0.3382 -0.1675 -0.7614 15556TIP3 H2 8178 2.014 7.571 1.551 0.9383 -0.2563 -0.6398 15557TIP3 OH2 8179 3.328 10.724 8.436 0.0313 0.0339 0.8059 15557TIP3 H1 8180 3.311 10.817 8.454 -2.0133 0.3967 -2.3010 15557TIP3 H2 8181 3.251 10.694 8.388 0.5660 -3.3882 1.8100 15558TIP3 OH2 8182 8.072 10.098 10.906 0.5759 -0.6147 0.4706 15558TIP3 H1 8183 8.138 10.123 10.841 1.2357 -1.2052 0.9075 15558TIP3 H2 8184 8.004 10.055 10.855 1.0482 -0.9927 0.1470 15559TIP3 OH2 8185 4.727 8.134 8.442 -0.1093 0.7143 -0.0525 15559TIP3 H1 8186 4.657 8.106 8.383 1.5695 0.9290 -2.2714 15559TIP3 H2 8187 4.687 8.204 8.494 -2.0453 -0.4081 0.0790 15560TIP3 OH2 8188 2.202 12.001 0.340 -0.0144 -0.0632 0.0315 15560TIP3 H1 8189 2.228 12.088 0.372 1.1374 0.0050 -1.0376 15560TIP3 H2 8190 2.114 11.988 0.376 0.3145 0.9801 1.2986 15561TIP3 OH2 8191 1.560 11.029 10.822 0.2087 -0.4309 -0.0975 15561TIP3 H1 8192 1.622 11.074 10.879 0.4038 -1.6748 0.7150 15561TIP3 H2 8193 1.611 10.962 10.777 -0.2332 -0.4333 -0.6093 15562TIP3 OH2 8194 4.906 8.308 2.055 -0.1149 0.2701 0.0672 15562TIP3 H1 8195 4.864 8.326 1.972 1.0861 -1.1257 -0.8927 15562TIP3 H2 8196 4.995 8.344 2.046 0.8140 -1.9447 -0.2102 15563TIP3 OH2 8197 11.674 5.636 10.380 0.0564 0.0811 0.3484 15563TIP3 H1 8198 11.693 5.547 10.349 -1.7699 -0.1870 -0.0973 15563TIP3 H2 8199 11.678 5.629 10.476 0.0425 -0.4578 0.3145 15564TIP3 OH2 8200 5.204 4.751 0.930 0.0431 -0.2840 -1.1104 15564TIP3 H1 8201 5.132 4.796 0.973 -0.1225 -0.7523 -0.8898 15564TIP3 H2 8202 5.219 4.673 0.984 -1.1931 -1.7245 -2.7231 15565TIP3 OH2 8203 1.482 10.775 2.120 -0.3494 -0.3444 0.0309 15565TIP3 H1 8204 1.432 10.827 2.183 -1.1811 0.4426 -1.2383 15565TIP3 H2 8205 1.421 10.759 2.048 1.4117 1.3209 -1.9409 15566TIP3 OH2 8206 11.392 6.609 6.644 0.3300 -0.3823 -0.2656 15566TIP3 H1 8207 11.399 6.616 6.549 0.3452 -1.1548 -0.3285 15566TIP3 H2 8208 11.304 6.641 6.664 1.2838 2.5313 -0.2136 15567TIP3 OH2 8209 0.460 1.654 10.928 -0.2698 -0.5044 -0.3121 15567TIP3 H1 8210 0.525 1.722 10.908 -1.4874 0.8352 0.1114 15567TIP3 H2 8211 0.417 1.684 11.008 -1.5413 -1.2495 -0.6860 15568TIP3 OH2 8212 3.781 5.213 9.815 0.1514 -0.1519 0.1128 15568TIP3 H1 8213 3.752 5.130 9.777 1.7568 -1.0591 0.7479 15568TIP3 H2 8214 3.777 5.199 9.910 -0.3189 0.7864 0.2415 15569TIP3 OH2 8215 1.421 11.145 8.424 0.4023 -0.1160 0.0365 15569TIP3 H1 8216 1.338 11.153 8.471 1.2054 1.4752 1.2819 15569TIP3 H2 8217 1.401 11.170 8.334 -0.3229 1.0868 0.5074 15570TIP3 OH2 8218 4.244 6.839 2.744 -0.5978 -0.0444 -0.5601 15570TIP3 H1 8219 4.326 6.885 2.727 -1.6076 1.2618 -2.2345 15570TIP3 H2 8220 4.215 6.872 2.829 -0.0075 0.4192 -0.5302 15571TIP3 OH2 8221 10.139 7.332 2.032 0.4423 -0.2839 0.2806 15571TIP3 H1 8222 10.189 7.283 2.097 3.7612 1.7279 -0.5291 15571TIP3 H2 8223 10.156 7.424 2.054 -1.0272 0.4638 -1.5146 15572TIP3 OH2 8224 11.210 1.794 7.449 -0.1509 0.3855 0.5232 15572TIP3 H1 8225 11.118 1.819 7.438 0.1579 1.8687 1.1241 15572TIP3 H2 8226 11.234 1.755 7.366 -1.0231 1.0123 -0.0427 15573TIP3 OH2 8227 12.019 9.993 7.962 0.2555 -0.2958 0.7638 15573TIP3 H1 8228 12.103 9.977 7.918 -0.2207 -2.8083 0.6642 15573TIP3 H2 8229 11.978 10.062 7.909 0.3390 -2.1783 -1.9433 15574TIP3 OH2 8230 8.503 0.695 9.098 -0.0452 -0.2460 0.2633 15574TIP3 H1 8231 8.507 0.755 9.023 0.5200 -0.8623 -0.2129 15574TIP3 H2 8232 8.563 0.733 9.163 -0.5263 0.2830 0.4007 15575TIP3 OH2 8233 11.025 7.155 1.728 0.1389 0.1615 -0.1038 15575TIP3 H1 8234 11.061 7.240 1.750 0.9037 -0.3768 0.7842 15575TIP3 H2 8235 11.099 7.094 1.737 -0.2975 -0.5488 -1.0775 15576TIP3 OH2 8236 2.960 9.650 9.603 -0.2039 0.0881 1.0906 15576TIP3 H1 8237 2.959 9.555 9.592 -1.2839 0.1301 0.6626 15576TIP3 H2 8238 2.868 9.676 9.597 0.1388 1.2482 0.4464 15577TIP3 OH2 8239 5.006 5.141 9.811 0.0652 -0.1693 -0.0397 15577TIP3 H1 8240 5.094 5.105 9.800 -0.3174 -0.6130 -2.0678 15577TIP3 H2 8241 5.014 5.200 9.886 1.9096 -0.7214 0.2622 15578TIP3 OH2 8242 4.916 10.112 2.702 0.3208 -0.4608 0.2445 15578TIP3 H1 8243 4.986 10.128 2.638 -0.2556 0.5354 -0.1680 15578TIP3 H2 8244 4.962 10.085 2.781 1.0790 -1.2978 -0.4595 15579TIP3 OH2 8245 3.822 7.668 1.854 0.1165 -0.1496 -0.3331 15579TIP3 H1 8246 3.778 7.749 1.881 0.9404 -0.4546 2.1822 15579TIP3 H2 8247 3.750 7.608 1.835 -0.6053 -0.0548 1.8280 15580TIP3 OH2 8248 7.882 5.802 8.871 -0.8121 -0.2217 -0.3467 15580TIP3 H1 8249 7.898 5.892 8.899 -0.2798 0.2452 -2.0422 15580TIP3 H2 8250 7.954 5.752 8.909 0.0231 0.4347 -1.0139 15581TIP3 OH2 8251 0.396 3.091 7.887 -0.3557 0.3464 -0.4495 15581TIP3 H1 8252 0.453 3.156 7.846 -1.8464 1.4368 -0.8747 15581TIP3 H2 8253 0.389 3.021 7.823 0.2270 0.3653 -0.5334 15582TIP3 OH2 8254 9.170 4.188 8.729 -0.3996 0.3566 -0.2763 15582TIP3 H1 8255 9.081 4.204 8.697 -0.0430 -0.0686 -1.5409 15582TIP3 H2 8256 9.162 4.186 8.824 -1.0563 4.7655 -0.0155 15583TIP3 OH2 8257 3.794 8.058 8.024 0.4062 0.0594 0.3884 15583TIP3 H1 8258 3.736 7.991 8.062 -0.0790 -0.8527 -1.7873 15583TIP3 H2 8259 3.737 8.134 8.012 -0.0460 -0.4036 -0.5401 15584TIP3 OH2 8260 11.887 1.898 1.067 0.1329 0.4846 -0.0988 15584TIP3 H1 8261 11.951 1.846 1.018 -0.5239 -0.2994 -0.1380 15584TIP3 H2 8262 11.933 1.924 1.147 0.2971 -0.6096 0.1756 15585TIP3 OH2 8263 10.676 10.615 1.602 1.1698 0.1094 0.1326 15585TIP3 H1 8264 10.589 10.575 1.594 1.0762 0.3017 0.1618 15585TIP3 H2 8265 10.726 10.554 1.655 0.9407 0.1690 0.4204 15586TIP3 OH2 8266 10.056 7.042 8.912 -0.2175 0.2299 -0.0841 15586TIP3 H1 8267 10.111 7.101 8.861 -0.3972 0.3726 -0.1152 15586TIP3 H2 8268 10.022 7.095 8.984 -4.3035 1.6614 -2.6968 15587TIP3 OH2 8269 2.131 6.267 0.411 0.6192 0.3454 -0.4158 15587TIP3 H1 8270 2.111 6.236 0.322 -0.3732 -0.8272 0.1918 15587TIP3 H2 8271 2.047 6.301 0.444 0.8830 0.3819 0.2274 15588TIP3 OH2 8272 3.308 10.306 8.768 -0.2808 0.1790 -0.4126 15588TIP3 H1 8273 3.277 10.366 8.700 -0.5502 2.0492 1.2631 15588TIP3 H2 8274 3.229 10.258 8.795 -0.2574 -0.2470 -1.0610 15589TIP3 OH2 8275 1.065 12.086 3.351 -0.4573 0.0879 -0.5761 15589TIP3 H1 8276 1.071 12.134 3.434 -2.5843 -0.8064 0.1544 15589TIP3 H2 8277 1.094 11.997 3.372 0.6762 0.2768 -1.2434 15590TIP3 OH2 8278 12.147 5.301 8.495 -0.6462 -0.2694 -0.2821 15590TIP3 H1 8279 12.132 5.213 8.460 1.6261 -0.8129 -0.0662 15590TIP3 H2 8280 0.007 5.286 8.585 -2.6513 0.8857 0.6078 15591TIP3 OH2 8281 8.748 9.339 0.986 0.7708 0.2546 -0.7711 15591TIP3 H1 8282 8.804 9.324 0.910 0.5294 -1.4320 -0.6432 15591TIP3 H2 8283 8.800 9.396 1.043 1.4282 0.5553 -1.6467 15592TIP3 OH2 8284 3.926 10.276 2.828 0.0496 0.1823 -0.2319 15592TIP3 H1 8285 4.021 10.273 2.815 -0.1322 -0.8057 -1.5851 15592TIP3 H2 8286 3.901 10.185 2.844 -0.3985 0.7343 2.7314 15593TIP3 OH2 8287 9.944 6.232 8.287 -0.3385 0.1938 0.0745 15593TIP3 H1 8288 10.005 6.271 8.349 0.9853 0.7311 -1.5073 15593TIP3 H2 8289 9.957 6.137 8.296 0.0564 0.2791 0.4038 15594TIP3 OH2 8290 7.734 3.899 9.583 -0.0738 -0.3169 0.2834 15594TIP3 H1 8291 7.645 3.884 9.550 0.1653 -1.0861 -0.0417 15594TIP3 H2 8292 7.752 3.991 9.563 -0.3330 -0.4888 -0.8098 15595TIP3 OH2 8293 0.863 6.257 8.122 0.2188 0.6293 -0.3316 15595TIP3 H1 8294 0.780 6.237 8.077 -0.7685 2.2309 0.6961 15595TIP3 H2 8295 0.840 6.255 8.215 1.8909 -1.1456 0.0965 15596TIP3 OH2 8296 8.426 8.401 9.514 0.4636 0.0563 -0.5436 15596TIP3 H1 8297 8.521 8.391 9.510 0.3176 -3.3556 0.8614 15596TIP3 H2 8298 8.405 8.401 9.608 -1.0199 -2.0572 -0.7955 15597TIP3 OH2 8299 5.528 7.273 10.772 -0.2593 0.2082 0.1640 15597TIP3 H1 8300 5.478 7.320 10.840 0.0860 1.2961 -0.3213 15597TIP3 H2 8301 5.493 7.306 10.690 0.7609 0.4418 -0.1846 15598TIP3 OH2 8302 7.888 3.409 10.343 0.7217 -0.0032 0.1792 15598TIP3 H1 8303 7.851 3.416 10.431 1.1625 -1.0029 0.4510 15598TIP3 H2 8304 7.966 3.355 10.353 1.2620 0.5863 -0.6925 15599TIP3 OH2 8305 0.709 8.901 8.338 -0.2118 -1.0584 0.6774 15599TIP3 H1 8306 0.621 8.939 8.339 0.7992 1.5853 -0.4857 15599TIP3 H2 8307 0.718 8.858 8.423 -2.2001 -0.3432 1.3057 15600TIP3 OH2 8308 10.393 4.281 8.544 0.3391 -0.2049 -0.2687 15600TIP3 H1 8309 10.427 4.197 8.576 -1.1444 -0.6051 0.3785 15600TIP3 H2 8310 10.333 4.256 8.473 0.8457 0.4248 -0.9359 15601TIP3 OH2 8311 9.117 0.678 3.133 0.2855 -0.4468 -0.8429 15601TIP3 H1 8312 9.187 0.612 3.127 0.2467 -0.6236 0.3848 15601TIP3 H2 8313 9.163 0.762 3.134 0.3826 -0.4839 -1.5926 15602TIP3 OH2 8314 4.665 1.353 8.126 0.4273 0.0125 -0.0769 15602TIP3 H1 8315 4.631 1.330 8.212 -0.8580 -0.1074 -0.5922 15602TIP3 H2 8316 4.756 1.322 8.127 0.0221 -1.2447 0.7483 15603TIP3 OH2 8317 7.204 12.167 10.816 -0.3275 0.0928 -0.5082 15603TIP3 H1 8318 7.250 12.140 10.895 -0.2736 1.5286 -0.0109 15603TIP3 H2 8319 7.248 0.079 10.789 -1.1618 0.3198 -1.2578 15604TIP3 OH2 8320 8.090 3.903 3.869 0.0757 0.0295 -0.7182 15604TIP3 H1 8321 8.088 3.994 3.838 0.9126 -0.1968 -1.4748 15604TIP3 H2 8322 8.001 3.887 3.901 -0.2152 0.9577 -1.0178 15605TIP3 OH2 8323 5.228 8.899 1.565 -0.3838 -0.2387 0.1692 15605TIP3 H1 8324 5.265 8.986 1.550 0.1178 -0.4057 0.4173 15605TIP3 H2 8325 5.227 8.889 1.660 -0.3692 -0.5386 0.1384 15606TIP3 OH2 8326 1.608 2.695 9.580 -0.3155 -0.0995 0.2236 15606TIP3 H1 8327 1.639 2.694 9.670 0.7147 -1.4431 -0.1092 15606TIP3 H2 8328 1.637 2.780 9.545 -0.4707 0.3033 1.0571 15607TIP3 OH2 8329 9.056 11.957 8.904 -0.4125 0.1067 0.0006 15607TIP3 H1 8330 8.972 11.938 8.946 0.3451 -0.4918 1.3255 15607TIP3 H2 8331 9.039 11.947 8.811 -1.2329 -2.5212 0.3483 15608TIP3 OH2 8332 2.120 8.895 10.083 0.4503 0.1282 0.5813 15608TIP3 H1 8333 2.109 8.830 10.014 -1.2563 1.2695 -0.2779 15608TIP3 H2 8334 2.149 8.974 10.037 0.5675 0.5466 1.3525 15609TIP3 OH2 8335 5.161 11.287 3.268 -0.2803 0.4644 -0.6014 15609TIP3 H1 8336 5.150 11.228 3.194 -0.6507 -0.3488 0.0900 15609TIP3 H2 8337 5.255 11.303 3.272 -0.4160 2.2151 -2.5195 15610TIP3 OH2 8338 0.419 4.930 10.655 0.3968 0.1026 0.5027 15610TIP3 H1 8339 0.338 4.926 10.604 0.6509 0.2105 0.0882 15610TIP3 H2 8340 0.489 4.917 10.591 0.7007 -0.1715 0.8862 15611TIP3 OH2 8341 9.695 8.839 2.349 0.2807 0.3879 0.2745 15611TIP3 H1 8342 9.623 8.880 2.300 0.4764 -1.6246 -1.8565 15611TIP3 H2 8343 9.771 8.893 2.329 -0.2970 1.7043 1.4067 15612TIP3 OH2 8344 8.370 8.801 1.974 -0.7515 0.1259 -0.0359 15612TIP3 H1 8345 8.428 8.770 1.905 1.7078 0.8870 1.5860 15612TIP3 H2 8346 8.342 8.888 1.945 1.9911 1.3723 0.7894 15613TIP3 OH2 8347 4.179 3.441 9.741 0.4042 -1.0421 -0.0739 15613TIP3 H1 8348 4.259 3.390 9.728 0.4832 -0.8671 -0.2832 15613TIP3 H2 8349 4.108 3.380 9.719 0.5419 -0.5855 -2.0308 15614TIP3 OH2 8350 5.256 5.519 1.027 -0.4133 0.6640 0.1588 15614TIP3 H1 8351 5.351 5.508 1.040 -0.3239 0.8718 -0.3070 15614TIP3 H2 8352 5.231 5.448 0.969 -0.2112 1.6412 -1.1697 15615TIP3 OH2 8353 12.115 11.432 8.260 0.0157 -0.3743 0.0539 15615TIP3 H1 8354 0.018 11.451 8.200 -1.3442 0.0087 -1.5062 15615TIP3 H2 8355 12.104 11.512 8.311 2.3006 -1.2510 2.1495 15616TIP3 OH2 8356 4.217 2.256 0.924 0.2159 0.8671 0.8969 15616TIP3 H1 8357 4.161 2.321 0.966 0.0243 0.9318 0.5482 15616TIP3 H2 8358 4.270 2.220 0.995 1.2053 2.2856 0.9332 15617TIP3 OH2 8359 1.864 7.579 1.106 0.4560 -0.4488 0.0140 15617TIP3 H1 8360 1.855 7.651 1.044 0.9564 -0.2711 0.1454 15617TIP3 H2 8361 1.958 7.568 1.117 0.3847 0.0933 1.4065 15618TIP3 OH2 8362 9.894 11.535 1.314 0.0499 -0.5177 0.4628 15618TIP3 H1 8363 9.928 11.537 1.403 1.8163 1.1427 -0.1978 15618TIP3 H2 8364 9.877 11.442 1.297 2.0981 -1.1707 1.6629 15619TIP3 OH2 8365 11.786 5.796 1.958 0.1495 0.3248 -0.1239 15619TIP3 H1 8366 11.760 5.877 2.002 0.9326 0.6113 -0.1690 15619TIP3 H2 8367 11.866 5.769 2.004 -1.0921 -1.4295 1.1153 15620TIP3 OH2 8368 8.571 8.696 10.670 -0.1216 -0.0745 -0.1850 15620TIP3 H1 8369 8.479 8.720 10.676 -0.0460 0.4986 -1.0646 15620TIP3 H2 8370 8.610 8.765 10.617 1.0459 0.2857 1.0862 15621TIP3 OH2 8371 9.505 6.649 1.250 0.5017 -0.5899 -0.1523 15621TIP3 H1 8372 9.593 6.634 1.216 1.3369 0.1629 1.5301 15621TIP3 H2 8373 9.508 6.617 1.340 -1.7697 -3.0464 -0.7948 15622TIP3 OH2 8374 11.783 6.331 3.140 -0.1509 -0.2020 -0.1717 15622TIP3 H1 8375 11.723 6.406 3.141 -1.2668 -1.0565 1.0228 15622TIP3 H2 8376 11.850 6.354 3.204 0.9269 0.8024 -1.5858 15623TIP3 OH2 8377 1.055 6.295 10.214 -0.1222 0.3110 -0.0681 15623TIP3 H1 8378 1.050 6.204 10.185 -2.1736 -0.4836 2.4538 15623TIP3 H2 8379 0.978 6.337 10.175 -1.0734 0.0566 1.4810 15624TIP3 OH2 8380 9.889 9.548 9.167 0.5334 0.2040 0.6883 15624TIP3 H1 8381 9.906 9.474 9.109 1.8680 0.1517 1.1031 15624TIP3 H2 8382 9.794 9.555 9.171 0.3933 0.1503 -1.4144 15625TIP3 OH2 8383 1.250 1.176 3.590 -0.0310 0.3703 0.1952 15625TIP3 H1 8384 1.262 1.197 3.498 0.1853 -0.6652 -0.0277 15625TIP3 H2 8385 1.338 1.180 3.628 -0.0283 0.1551 0.2124 15626TIP3 OH2 8386 2.246 5.734 1.815 -0.2552 -0.0417 -0.3965 15626TIP3 H1 8387 2.288 5.805 1.862 -1.3778 -0.0549 0.6675 15626TIP3 H2 8388 2.304 5.659 1.828 0.8317 0.5862 -1.3579 15627TIP3 OH2 8389 1.473 1.192 1.485 0.0564 0.5562 -0.3116 15627TIP3 H1 8390 1.466 1.138 1.564 -2.8064 2.2675 0.7801 15627TIP3 H2 8391 1.555 1.164 1.444 -0.4358 -3.3888 0.9768 15628TIP3 OH2 8392 0.319 5.442 9.149 -0.3692 0.0984 0.0232 15628TIP3 H1 8393 0.264 5.428 9.226 -1.1464 3.1464 0.1626 15628TIP3 H2 8394 0.403 5.470 9.184 -0.6430 1.2439 -0.2132 15629TIP3 OH2 8395 3.042 3.376 9.262 0.6390 -0.1571 0.5447 15629TIP3 H1 8396 2.949 3.375 9.239 0.9750 -2.2532 -1.1231 15629TIP3 H2 8397 3.069 3.467 9.249 -0.6295 -0.0052 -1.6238 15630TIP3 OH2 8398 5.443 2.272 10.678 -0.2726 0.0687 0.0536 15630TIP3 H1 8399 5.491 2.354 10.673 0.5586 -0.4256 -0.2827 15630TIP3 H2 8400 5.401 2.274 10.764 0.3396 0.5210 0.3490 15631TIP3 OH2 8401 9.999 6.865 0.406 -0.1281 0.3556 0.0601 15631TIP3 H1 8402 10.007 6.865 0.311 -1.5143 -0.9795 -0.0953 15631TIP3 H2 8403 10.009 6.957 0.432 -0.3522 0.8114 -1.4193 15632TIP3 OH2 8404 6.027 9.934 1.649 -0.8626 0.5833 0.1367 15632TIP3 H1 8405 6.061 9.996 1.713 -1.0165 0.8112 0.0042 15632TIP3 H2 8406 5.945 9.974 1.619 -1.6061 -0.2883 0.9568 15633TIP3 OH2 8407 6.829 2.465 1.992 -0.5367 0.3691 -0.4457 15633TIP3 H1 8408 6.915 2.450 2.032 -1.0776 1.8044 1.3466 15633TIP3 H2 8409 6.849 2.517 1.913 0.3715 -0.9570 -1.1396 15634TIP3 OH2 8410 11.541 5.348 7.495 -0.0372 0.1379 0.1135 15634TIP3 H1 8411 11.561 5.433 7.456 -1.1628 0.8837 1.0651 15634TIP3 H2 8412 11.451 5.330 7.466 0.1204 -0.6212 0.0983 15635TIP3 OH2 8413 8.043 10.042 7.939 0.2342 -0.4278 0.0517 15635TIP3 H1 8414 8.090 10.075 7.863 0.3134 -0.4680 0.0825 15635TIP3 H2 8415 8.111 10.002 7.994 0.1089 -0.8737 -0.1109 15636TIP3 OH2 8416 7.822 3.921 3.707 0.4609 0.6517 0.1840 15636TIP3 H1 8417 7.804 4.008 3.743 -0.9624 0.4142 0.0891 15636TIP3 H2 8418 7.840 3.867 3.784 0.6000 0.8579 0.2979 15637TIP3 OH2 8419 2.258 7.189 1.329 -0.1069 0.1325 -0.0983 15637TIP3 H1 8420 2.348 7.221 1.322 0.4142 -1.4753 -1.9555 15637TIP3 H2 8421 2.206 7.253 1.281 0.3127 0.2408 -0.4163 15638TIP3 OH2 8422 7.872 11.026 9.770 0.0284 -0.5204 -0.0965 15638TIP3 H1 8423 7.840 10.965 9.837 -0.6604 -0.2925 -0.2158 15638TIP3 H2 8424 7.967 11.026 9.783 0.0027 -1.2779 0.1955 15639TIP3 OH2 8425 9.272 7.328 2.014 0.3487 0.0947 -0.1720 15639TIP3 H1 8426 9.276 7.298 2.105 1.4213 -0.6427 -0.4360 15639TIP3 H2 8427 9.364 7.348 1.992 -0.0854 1.8012 -0.6080 15640TIP3 OH2 8428 11.913 5.623 8.193 -0.9521 0.6567 -0.5220 15640TIP3 H1 8429 11.935 5.713 8.217 4.5552 -0.4356 -0.1662 15640TIP3 H2 8430 11.922 5.573 8.275 -0.8346 -0.6331 -1.2883 15641TIP3 OH2 8431 9.718 4.990 0.316 -0.1631 0.0837 -0.0888 15641TIP3 H1 8432 9.801 4.975 0.360 -0.0671 -1.8527 -0.8594 15641TIP3 H2 8433 9.656 5.008 0.387 0.7818 1.1430 0.5176 15642TIP3 OH2 8434 11.029 0.208 10.880 -0.8082 -0.2369 0.0226 15642TIP3 H1 8435 11.042 0.260 10.959 1.0104 2.0523 -1.6556 15642TIP3 H2 8436 11.041 0.270 10.808 -1.8210 -2.3431 -2.0899 15643TIP3 OH2 8437 10.844 4.423 7.052 -0.1857 -0.6841 0.7599 15643TIP3 H1 8438 10.869 4.408 6.961 2.2926 -1.4157 1.4773 15643TIP3 H2 8439 10.810 4.513 7.053 -1.2124 -1.0112 -1.0234 15644TIP3 OH2 8440 3.886 7.094 1.824 0.0714 0.4784 0.2492 15644TIP3 H1 8441 3.871 7.009 1.864 0.9716 -0.2918 -0.9709 15644TIP3 H2 8442 3.917 7.150 1.896 1.5196 -0.8152 0.6793 15645TIP3 OH2 8443 3.156 0.106 2.044 0.0940 -0.1869 -0.2937 15645TIP3 H1 8444 3.119 0.184 2.004 0.6710 -0.6786 -1.8555 15645TIP3 H2 8445 3.227 0.139 2.099 0.7160 0.3816 -1.3877 15646TIP3 OH2 8446 4.848 2.920 9.777 0.0898 0.2771 -0.4238 15646TIP3 H1 8447 4.787 2.924 9.704 0.5261 1.4786 -0.7398 15646TIP3 H2 8448 4.859 2.827 9.794 0.4886 -0.0531 -2.3120 15647TIP3 OH2 8449 7.426 8.348 9.388 -0.2591 0.5964 0.7476 15647TIP3 H1 8450 7.389 8.428 9.351 0.5335 0.9595 0.7239 15647TIP3 H2 8451 7.518 8.351 9.363 -0.5617 -1.2393 -0.8612 15648TIP3 OH2 8452 8.948 7.623 9.446 -0.1829 -0.2913 0.3962 15648TIP3 H1 8453 8.945 7.545 9.501 -1.0044 -1.7651 -1.6064 15648TIP3 H2 8454 9.007 7.600 9.375 -0.5808 0.8441 -0.3335 15649TIP3 OH2 8455 3.217 11.717 10.618 -0.1175 -0.6249 -0.0937 15649TIP3 H1 8456 3.231 11.676 10.532 0.4921 0.2183 -0.4184 15649TIP3 H2 8457 3.132 11.683 10.647 -0.9515 0.0462 -1.6114 15650TIP3 OH2 8458 11.595 0.213 2.319 0.3541 0.4380 -0.1454 15650TIP3 H1 8459 11.582 0.308 2.319 -0.0550 0.3851 0.1090 15650TIP3 H2 8460 11.545 0.182 2.395 1.1707 0.1114 0.2781 15651TIP3 OH2 8461 9.172 2.576 3.224 0.1694 -0.5464 0.1736 15651TIP3 H1 8462 9.209 2.659 3.253 0.4662 -0.6354 0.0492 15651TIP3 H2 8463 9.126 2.597 3.142 -0.1235 -0.4226 0.3659 15652TIP3 OH2 8464 11.484 3.455 9.543 -0.1187 -0.6524 -0.2713 15652TIP3 H1 8465 11.500 3.522 9.609 -0.0268 0.0218 -0.9572 15652TIP3 H2 8466 11.465 3.375 9.593 -0.1866 -0.1284 0.5579 15653TIP3 OH2 8467 1.170 5.295 10.437 -0.8505 -0.5246 -0.1328 15653TIP3 H1 8468 1.108 5.360 10.471 0.4212 0.7041 -0.0706 15653TIP3 H2 8469 1.157 5.297 10.342 0.2298 1.0036 -0.2891 15654TIP3 OH2 8470 7.109 2.681 9.641 -0.0928 0.1049 -0.7824 15654TIP3 H1 8471 7.110 2.754 9.579 1.2152 -0.5360 -1.5684 15654TIP3 H2 8472 7.139 2.606 9.589 2.3424 -0.1995 0.9271 15655TIP3 OH2 8473 3.864 3.309 1.481 0.6406 -0.3265 -0.3376 15655TIP3 H1 8474 3.883 3.302 1.388 -0.8588 0.4617 -0.7391 15655TIP3 H2 8475 3.841 3.401 1.495 -0.2893 -0.6643 0.5572 15656TIP3 OH2 8476 9.670 2.214 9.538 0.1316 0.1813 0.3232 15656TIP3 H1 8477 9.758 2.232 9.505 0.8229 0.2670 2.0937 15656TIP3 H2 8478 9.684 2.167 9.620 -1.4955 -0.1695 0.4362 15657TIP3 OH2 8479 10.815 9.903 10.297 0.3717 -0.7585 -1.2119 15657TIP3 H1 8480 10.866 9.826 10.325 1.9791 0.4670 -0.5971 15657TIP3 H2 8481 10.724 9.880 10.318 0.8068 -2.4639 -0.9934 15658TIP3 OH2 8482 9.442 8.671 8.752 -0.0547 -0.2051 -0.0725 15658TIP3 H1 8483 9.369 8.609 8.751 -0.4027 0.0675 2.4815 15658TIP3 H2 8484 9.409 8.748 8.706 -0.3213 -1.1056 -1.4665 15659TIP3 OH2 8485 10.018 8.980 9.106 -0.7920 0.6154 -0.7698 15659TIP3 H1 8486 10.064 9.051 9.151 -2.6713 2.5221 -1.6877 15659TIP3 H2 8487 10.041 8.991 9.014 -0.7079 -0.3026 -0.8662 15660TIP3 OH2 8488 6.470 9.002 8.242 -0.4985 -0.0266 0.2862 15660TIP3 H1 8489 6.536 8.957 8.189 -0.5346 -1.4388 1.3748 15660TIP3 H2 8490 6.492 9.094 8.233 0.9358 -0.3866 -0.2950 15661TIP3 OH2 8491 9.541 8.645 2.220 -0.4487 -0.1486 0.3193 15661TIP3 H1 8492 9.574 8.671 2.134 2.0754 -1.0339 0.9397 15661TIP3 H2 8493 9.562 8.719 2.277 -0.6239 -0.2331 0.4954 15662TIP3 OH2 8494 9.523 1.943 1.351 -0.4470 0.0995 -0.3301 15662TIP3 H1 8495 9.562 1.985 1.274 -0.3204 -0.2748 -0.4711 15662TIP3 H2 8496 9.568 1.859 1.359 -0.1608 0.3091 0.4005 15663TIP3 OH2 8497 7.338 0.236 10.714 0.1584 -0.0435 -0.0535 15663TIP3 H1 8498 7.424 0.238 10.758 0.6988 3.2435 -0.9605 15663TIP3 H2 8499 7.359 0.231 10.621 -0.6953 -0.3924 -0.2347 15664TIP3 OH2 8500 3.545 9.826 3.669 -0.1074 0.5517 -0.2277 15664TIP3 H1 8501 3.546 9.741 3.625 -1.0597 0.4392 -0.0539 15664TIP3 H2 8502 3.547 9.890 3.598 1.1124 0.4079 -0.3507 15665TIP3 OH2 8503 5.653 1.020 2.735 0.2222 -0.4068 0.5121 15665TIP3 H1 8504 5.744 1.028 2.706 -0.2313 1.4854 -0.5284 15665TIP3 H2 8505 5.640 1.095 2.793 -0.9359 -0.1333 -0.0929 15666TIP3 OH2 8506 5.419 6.584 9.409 0.0097 -0.9678 0.4081 15666TIP3 H1 8507 5.459 6.607 9.325 0.2198 -1.9341 0.2289 15666TIP3 H2 8508 5.455 6.647 9.471 1.3174 -1.4011 0.1186 15667TIP3 OH2 8509 0.182 1.943 10.541 0.1848 -0.2899 0.1347 15667TIP3 H1 8510 0.174 1.866 10.597 -0.9700 1.6023 2.8189 15667TIP3 H2 8511 0.196 2.016 10.603 1.1438 1.7010 -2.2313 15668TIP3 OH2 8512 6.106 3.415 8.265 -0.0568 0.8979 -0.2265 15668TIP3 H1 8513 6.171 3.485 8.265 0.3643 0.5170 -0.3437 15668TIP3 H2 8514 6.104 3.383 8.355 1.6617 -0.6455 -0.6625 15669TIP3 OH2 8515 11.839 3.447 0.998 -0.4510 0.3132 0.1366 15669TIP3 H1 8516 11.814 3.458 1.090 -0.9966 1.6516 -0.1477 15669TIP3 H2 8517 11.910 3.510 0.985 0.3576 -0.6202 -0.1080 15670TIP3 OH2 8518 4.096 3.932 1.764 0.4078 -0.1077 -0.4877 15670TIP3 H1 8519 4.035 3.865 1.731 0.1288 0.3642 -0.9520 15670TIP3 H2 8520 4.129 3.974 1.685 0.1342 0.6943 -0.1834 15671TIP3 OH2 8521 7.356 6.656 7.738 0.5832 -0.2414 -0.5664 15671TIP3 H1 8522 7.305 6.664 7.819 0.3773 -0.8682 -0.6285 15671TIP3 H2 8523 7.423 6.591 7.758 2.4154 1.7277 0.0253 15672TIP3 OH2 8524 4.630 9.282 10.707 -0.0318 -0.3186 0.5602 15672TIP3 H1 8525 4.600 9.340 10.637 0.2781 -0.4910 0.2813 15672TIP3 H2 8526 4.718 9.314 10.728 -0.7147 0.7609 1.9973 15673TIP3 OH2 8527 0.057 0.991 9.822 0.5274 0.1089 0.2757 15673TIP3 H1 8528 0.102 0.908 9.837 -0.1153 -0.0964 1.1806 15673TIP3 H2 8529 0.126 1.052 9.797 1.1855 -0.4093 0.7864 15674TIP3 OH2 8530 2.680 7.682 1.773 0.0179 -0.5487 -0.2617 15674TIP3 H1 8531 2.711 7.770 1.794 -1.7163 0.4895 -1.7986 15674TIP3 H2 8532 2.592 7.678 1.810 -0.1816 -1.3820 -0.8007 15675TIP3 OH2 8533 10.792 2.078 2.207 -0.0693 0.1573 -0.0925 15675TIP3 H1 8534 10.825 2.082 2.117 1.2025 2.4749 0.3962 15675TIP3 H2 8535 10.871 2.076 2.261 -0.7347 -3.7168 1.0537 15676TIP3 OH2 8536 11.479 7.556 1.189 0.2913 0.3857 0.4959 15676TIP3 H1 8537 11.469 7.461 1.185 0.4532 0.3966 -1.2170 15676TIP3 H2 8538 11.391 7.588 1.207 -0.2481 -0.0450 -1.1256 15677TIP3 OH2 8539 1.035 0.308 0.598 0.3997 0.2406 -0.0535 15677TIP3 H1 8540 1.021 0.247 0.525 0.5372 0.6017 -0.3809 15677TIP3 H2 8541 1.078 0.255 0.665 -2.4270 -0.9413 0.9825 15678TIP3 OH2 8542 10.708 7.325 2.214 0.2307 -0.2097 -0.5658 15678TIP3 H1 8543 10.748 7.379 2.145 1.1275 -1.7331 -1.2910 15678TIP3 H2 8544 10.640 7.276 2.169 0.1470 -0.4791 -0.1432 15679TIP3 OH2 8545 0.971 7.625 1.710 -0.4433 -0.0584 0.3025 15679TIP3 H1 8546 0.982 7.560 1.780 -0.2975 0.1270 0.4538 15679TIP3 H2 8547 0.884 7.608 1.675 -0.3652 -0.4006 0.2733 15680TIP3 OH2 8548 0.925 11.904 10.381 0.1503 0.6833 0.6313 15680TIP3 H1 8549 0.839 11.943 10.398 -0.1361 0.5296 -0.4542 15680TIP3 H2 8550 0.912 11.810 10.394 -0.3167 0.4504 -1.3451 15681TIP3 OH2 8551 8.520 12.060 3.131 0.3255 -0.0703 -0.1295 15681TIP3 H1 8552 8.534 12.079 3.038 0.6054 1.4092 0.1907 15681TIP3 H2 8553 8.520 12.146 3.174 -2.4391 -0.4701 0.9120 15682TIP3 OH2 8554 9.967 9.257 0.095 0.2314 0.2828 -0.2842 15682TIP3 H1 8555 9.909 9.329 0.120 -0.3612 -0.6417 1.2052 15682TIP3 H2 8556 9.910 9.193 0.053 -0.0628 -0.9344 1.7943 15683TIP3 OH2 8557 11.161 10.521 10.822 0.4450 0.5569 0.5478 15683TIP3 H1 8558 11.164 10.615 10.840 0.2927 0.8510 -0.8574 15683TIP3 H2 8559 11.084 10.490 10.870 -0.1660 1.3643 0.1104 15684TIP3 OH2 8560 3.523 4.226 9.047 0.9716 0.2061 0.0274 15684TIP3 H1 8561 3.608 4.181 9.044 0.9196 0.0842 0.3017 15684TIP3 H2 8562 3.459 4.155 9.056 0.9873 0.3717 1.9757 15685TIP3 OH2 8563 6.890 2.759 10.034 -0.0894 -0.1606 0.5502 15685TIP3 H1 8564 6.940 2.839 10.048 1.4839 -0.9301 -0.4396 15685TIP3 H2 8565 6.954 2.688 10.041 -0.4977 -1.0825 -2.8910 15686TIP3 OH2 8566 5.027 7.275 8.346 -0.1291 -0.7330 -0.3507 15686TIP3 H1 8567 5.067 7.362 8.348 -3.2547 0.8674 3.3493 15686TIP3 H2 8568 5.069 7.227 8.417 0.4217 -1.7201 -1.3169 15687TIP3 OH2 8569 8.874 11.562 2.092 -0.0976 0.1374 0.3564 15687TIP3 H1 8570 8.932 11.563 2.168 0.8336 1.8381 -0.3134 15687TIP3 H2 8571 8.821 11.483 2.103 2.2744 -1.4691 1.0556 15688TIP3 OH2 8572 7.470 9.575 10.918 0.0403 -0.2975 -0.1461 15688TIP3 H1 8573 7.470 9.666 10.948 -0.4348 -0.5535 0.6589 15688TIP3 H2 8574 7.485 9.524 10.998 0.1175 -0.9385 -0.5631 15689TIP3 OH2 8575 11.361 6.467 2.643 0.1539 0.3106 -0.1326 15689TIP3 H1 8576 11.440 6.465 2.589 0.1821 -0.3110 -0.0741 15689TIP3 H2 8577 11.360 6.383 2.688 0.6532 1.1842 1.6097 15690TIP3 OH2 8578 2.669 8.494 9.862 0.1394 -0.6126 0.2236 15690TIP3 H1 8579 2.683 8.523 9.952 -0.9665 1.2806 -0.1479 15690TIP3 H2 8580 2.619 8.413 9.871 -1.5556 0.4767 1.3636 15691TIP3 OH2 8581 0.729 5.139 8.421 0.4965 0.7310 -0.0359 15691TIP3 H1 8582 0.700 5.180 8.503 2.8210 -1.7647 2.2119 15691TIP3 H2 8583 0.815 5.104 8.440 0.7681 -0.8011 -3.3348 15692TIP3 OH2 8584 3.882 8.406 9.387 0.7159 1.0316 -0.0654 15692TIP3 H1 8585 3.953 8.346 9.409 1.7949 1.7042 -1.4657 15692TIP3 H2 8586 3.832 8.416 9.468 1.4662 -0.4497 0.6203 15693TIP3 OH2 8587 6.267 3.749 8.646 0.1210 -0.5240 -0.0110 15693TIP3 H1 8588 6.329 3.679 8.626 1.5356 0.3155 1.2169 15693TIP3 H2 8589 6.231 3.726 8.732 0.4346 0.1151 0.3040 15694TIP3 OH2 8590 4.476 8.303 2.180 0.3758 -0.4130 -0.0764 15694TIP3 H1 8591 4.523 8.336 2.104 -0.4576 0.4247 -0.2384 15694TIP3 H2 8592 4.482 8.207 2.173 0.9154 -0.3322 -0.7880 15695TIP3 OH2 8593 9.927 0.695 8.356 0.8218 -0.0308 -0.0481 15695TIP3 H1 8594 9.917 0.725 8.446 -0.8249 -2.8932 0.8712 15695TIP3 H2 8595 10.000 0.633 8.359 0.4373 -0.5243 -0.5305 15696TIP3 OH2 8596 1.193 4.493 1.495 -0.5668 0.1658 -0.1072 15696TIP3 H1 8597 1.185 4.401 1.469 1.3703 0.1188 -0.7002 15696TIP3 H2 8598 1.186 4.542 1.413 0.8340 0.3547 -0.1308 15697TIP3 OH2 8599 6.093 10.128 7.941 0.4328 0.4532 0.0931 15697TIP3 H1 8600 6.037 10.106 8.016 0.5705 -1.6600 -0.3546 15697TIP3 H2 8601 6.182 10.110 7.972 0.5072 -0.2147 -0.4758 15698TIP3 OH2 8602 5.318 0.860 9.087 -0.3990 -0.0259 -0.1124 15698TIP3 H1 8603 5.413 0.860 9.099 -0.6800 0.5181 2.6067 15698TIP3 H2 8604 5.296 0.950 9.062 -0.3651 0.2885 0.9727 15699TIP3 OH2 8605 10.909 7.563 9.797 0.0260 0.1477 0.3921 15699TIP3 H1 8606 10.830 7.605 9.763 0.5768 -0.9897 -2.6964 15699TIP3 H2 8607 10.886 7.470 9.803 1.3557 -0.4081 -1.7986 15700TIP3 OH2 8608 4.025 2.317 0.615 -0.4534 0.2664 -0.5137 15700TIP3 H1 8609 4.103 2.345 0.567 0.4149 -1.2891 -0.0764 15700TIP3 H2 8610 4.030 2.366 0.697 -1.0634 1.7000 -1.2998 15701TIP3 OH2 8611 6.303 2.469 10.480 0.2227 -0.1928 -0.0320 15701TIP3 H1 8612 6.368 2.532 10.512 -1.0081 0.4134 1.4516 15701TIP3 H2 8613 6.249 2.451 10.557 -2.2948 0.5316 -1.5233 15702TIP3 OH2 8614 11.760 2.998 2.783 0.2693 -0.1700 -0.6057 15702TIP3 H1 8615 11.722 3.057 2.718 0.0524 1.2615 0.7591 15702TIP3 H2 8616 11.698 2.999 2.856 1.5397 -0.0132 0.5146 15703TIP3 OH2 8617 1.250 10.226 7.514 0.5002 0.0768 0.0910 15703TIP3 H1 8618 1.229 10.318 7.502 2.6959 0.7554 0.9236 15703TIP3 H2 8619 1.167 10.180 7.504 -0.9330 2.2922 1.2296 15704TIP3 OH2 8620 5.368 4.578 9.224 -0.8394 0.4518 0.2307 15704TIP3 H1 8621 5.314 4.647 9.263 -0.4190 0.4680 0.7949 15704TIP3 H2 8622 5.458 4.610 9.234 -0.7340 0.5696 -0.9818 15705TIP3 OH2 8623 6.370 11.730 2.775 0.6967 0.2907 0.0480 15705TIP3 H1 8624 6.389 11.672 2.849 0.1036 0.7008 0.5284 15705TIP3 H2 8625 6.275 11.728 2.767 0.5790 1.9715 0.7171 15706TIP3 OH2 8626 7.128 2.179 2.516 -0.3944 -0.6526 -0.3346 15706TIP3 H1 8627 7.160 2.267 2.537 0.8853 -0.9601 -0.9175 15706TIP3 H2 8628 7.064 2.161 2.585 -1.8470 1.3269 -1.0854 15707TIP3 OH2 8629 10.881 0.913 1.772 -0.3713 -0.4217 0.1714 15707TIP3 H1 8630 10.908 0.871 1.691 0.1364 -0.3192 0.2857 15707TIP3 H2 8631 10.898 1.006 1.758 -0.5952 -0.3658 0.2712 15708TIP3 OH2 8632 6.779 5.616 3.093 0.0667 -0.1558 0.3283 15708TIP3 H1 8633 6.704 5.673 3.073 0.6363 1.0715 1.5168 15708TIP3 H2 8634 6.852 5.677 3.105 1.0115 -1.2543 0.2929 15709TIP3 OH2 8635 1.155 7.681 8.731 -0.4935 -0.0660 -0.6149 15709TIP3 H1 8636 1.169 7.627 8.653 0.1122 0.0814 -0.6135 15709TIP3 H2 8637 1.229 7.741 8.733 -1.2480 0.9131 -0.7284 15710TIP3 OH2 8638 3.767 6.537 7.772 -0.6575 0.2121 0.0786 15710TIP3 H1 8639 3.766 6.503 7.862 -1.7317 0.6278 0.2429 15710TIP3 H2 8640 3.823 6.476 7.724 0.7469 0.5290 1.2259 15711TIP3 OH2 8641 8.258 4.148 8.037 -0.1746 -1.0439 0.2613 15711TIP3 H1 8642 8.213 4.229 8.060 -2.6562 -1.7941 -1.5395 15711TIP3 H2 8643 8.298 4.167 7.952 0.2866 -1.3413 0.4103 15712TIP3 OH2 8644 5.562 10.976 8.543 0.0024 -0.2596 0.0297 15712TIP3 H1 8645 5.605 10.958 8.626 -1.5883 1.7773 1.3868 15712TIP3 H2 8646 5.617 11.042 8.501 0.9463 -1.4770 -0.7221 15713TIP3 OH2 8647 9.575 4.203 7.928 -0.2032 0.1895 0.3092 15713TIP3 H1 8648 9.639 4.133 7.940 0.5458 0.5452 -1.2923 15713TIP3 H2 8649 9.499 4.161 7.888 0.6569 0.4001 -1.6726 15714TIP3 OH2 8650 10.262 0.818 2.557 -0.0990 0.1422 0.0142 15714TIP3 H1 8651 10.254 0.907 2.591 0.4894 1.0911 -2.1484 15714TIP3 H2 8652 10.343 0.785 2.595 -0.5550 0.3245 1.1927 15715TIP3 OH2 8653 4.832 5.699 0.652 0.3711 0.0053 -0.0664 15715TIP3 H1 8654 4.804 5.785 0.683 0.4867 0.6329 -1.6406 15715TIP3 H2 8655 4.912 5.680 0.703 0.1147 0.6227 0.5837 15716TIP3 OH2 8656 7.809 6.650 10.102 -0.2959 0.0956 -0.2609 15716TIP3 H1 8657 7.771 6.650 10.190 0.0485 1.3768 -0.0981 15716TIP3 H2 8658 7.755 6.588 10.053 -1.1643 0.1679 0.5755 15717TIP3 OH2 8659 10.219 10.782 0.408 -0.1218 -0.2291 -0.2729 15717TIP3 H1 8660 10.312 10.790 0.391 -0.2080 0.4257 -0.4743 15717TIP3 H2 8661 10.195 10.696 0.375 0.2960 -0.1569 -0.7715 15718TIP3 OH2 8662 8.648 8.881 10.483 0.0036 0.6226 -0.4020 15718TIP3 H1 8663 8.554 8.888 10.467 -0.3071 -0.1680 0.8724 15718TIP3 H2 8664 8.687 8.877 10.396 -1.1056 1.2886 -0.9564 15719TIP3 OH2 8665 11.758 7.632 9.217 -0.0660 0.0556 -0.1274 15719TIP3 H1 8666 11.753 7.561 9.280 -2.0623 0.1857 -0.0603 15719TIP3 H2 8667 11.700 7.699 9.252 -1.7197 -0.1110 -2.3317 15720TIP3 OH2 8668 0.537 0.406 9.061 -0.0922 -0.1578 -0.0425 15720TIP3 H1 8669 0.603 0.414 9.130 1.4610 -0.6616 -1.4110 15720TIP3 H2 8670 0.505 0.496 9.048 0.4428 0.1178 0.5266 15721TIP3 OH2 8671 11.556 5.948 9.490 -0.4258 0.1739 -0.2447 15721TIP3 H1 8672 11.486 5.909 9.542 -1.2429 -0.1945 -1.5640 15721TIP3 H2 8673 11.635 5.901 9.517 -1.0062 -0.7067 -0.0498 15722TIP3 OH2 8674 10.070 11.862 0.998 -0.3088 -0.2051 -0.6238 15722TIP3 H1 8675 10.046 11.771 1.018 -0.9902 0.4085 1.7025 15722TIP3 H2 8676 10.048 11.873 0.905 -1.2010 -2.1202 -0.6891 15723TIP3 OH2 8677 5.336 8.989 10.579 -0.3424 -0.0513 -0.0961 15723TIP3 H1 8678 5.362 8.921 10.516 -2.2141 0.2601 -1.2997 15723TIP3 H2 8679 5.313 9.064 10.524 -1.6931 0.3578 0.9904 15724TIP3 OH2 8680 5.490 7.518 0.069 0.1580 0.1181 -0.4395 15724TIP3 H1 8681 5.499 7.541 0.161 0.2671 0.7157 -0.5934 15724TIP3 H2 8682 5.565 7.561 0.026 0.1340 -0.1904 -0.8009 15725TIP3 OH2 8683 12.005 6.886 9.466 0.2290 -0.4178 0.5585 15725TIP3 H1 8684 11.939 6.850 9.527 -1.6640 -0.2575 -1.2787 15725TIP3 H2 8685 11.973 6.861 9.380 2.2336 0.3578 -0.4590 15726TIP3 OH2 8686 9.679 1.565 10.893 0.0809 -0.3545 0.3854 15726TIP3 H1 8687 9.623 1.534 10.964 0.6002 -0.1344 0.8944 15726TIP3 H2 8688 9.762 1.520 10.906 -0.4920 -2.0735 -1.4183 15727TIP3 OH2 8689 2.536 8.993 0.303 -0.2211 0.2077 -0.0540 15727TIP3 H1 8690 2.479 8.929 0.259 -0.9909 0.6023 0.3450 15727TIP3 H2 8691 2.524 9.074 0.253 -0.6170 0.4916 0.4788 15728TIP3 OH2 8692 8.574 5.575 9.038 0.8550 0.3931 0.4722 15728TIP3 H1 8693 8.631 5.649 9.018 0.8779 0.4106 0.6052 15728TIP3 H2 8694 8.507 5.578 8.970 1.2492 0.1230 0.0602 15729TIP3 OH2 8695 3.706 9.903 10.781 0.4248 0.5842 0.2561 15729TIP3 H1 8696 3.792 9.873 10.811 0.0136 -0.0741 0.8030 15729TIP3 H2 8697 3.697 9.868 10.693 -0.9196 -2.8419 1.6007 15730TIP3 OH2 8698 3.262 10.773 8.050 -0.1512 0.6385 0.2698 15730TIP3 H1 8699 3.171 10.796 8.032 0.2300 2.0089 -0.0484 15730TIP3 H2 8700 3.306 10.857 8.060 1.3838 0.0696 -1.1427 15731TIP3 OH2 8701 3.703 5.677 1.117 -0.4637 0.5701 -0.2158 15731TIP3 H1 8702 3.620 5.724 1.113 -1.6368 -1.4362 -0.7907 15731TIP3 H2 8703 3.680 5.585 1.100 2.0135 0.0995 -1.5406 15732TIP3 OH2 8704 11.408 7.603 3.064 -0.0068 -0.2383 -0.5500 15732TIP3 H1 8705 11.386 7.514 3.038 -1.0941 0.2268 -1.2821 15732TIP3 H2 8706 11.349 7.659 3.013 -0.9723 0.8174 1.5816 15733TIP3 OH2 8707 8.901 5.601 1.384 -0.4392 -0.2222 0.3075 15733TIP3 H1 8708 8.894 5.533 1.317 -0.5648 -1.8871 1.9225 15733TIP3 H2 8709 8.819 5.596 1.432 -0.7334 1.5778 0.0575 15734TIP3 OH2 8710 6.089 2.732 0.806 0.1665 -0.1900 -0.2275 15734TIP3 H1 8711 6.176 2.742 0.844 0.3668 0.3504 -0.8017 15734TIP3 H2 8712 6.104 2.684 0.725 -0.1740 -0.7819 0.0562 15735TIP3 OH2 8713 0.139 9.031 8.429 0.1374 0.1301 -0.2872 15735TIP3 H1 8714 0.045 9.043 8.443 0.2557 0.2938 0.3806 15735TIP3 H2 8715 0.149 9.029 8.333 -0.5217 0.2816 -0.3612 15736TIP3 OH2 8716 0.601 3.107 7.247 0.3860 0.3093 0.0074 15736TIP3 H1 8717 0.667 3.165 7.207 1.6955 -0.2186 1.2740 15736TIP3 H2 8718 0.653 3.036 7.286 -1.1213 -1.2259 -0.7025 15737TIP3 OH2 8719 9.940 0.521 1.306 0.1141 0.5858 0.6618 15737TIP3 H1 8720 9.912 0.464 1.377 0.9161 2.4054 2.5495 15737TIP3 H2 8721 10.034 0.505 1.298 -0.1946 -0.5811 -0.9633 15738TIP3 OH2 8722 1.499 6.462 9.257 -0.1123 0.5974 0.5681 15738TIP3 H1 8723 1.592 6.445 9.240 -0.0796 1.0155 0.3194 15738TIP3 H2 8724 1.475 6.397 9.323 0.1348 -0.0963 -0.0092 15739TIP3 OH2 8725 3.461 6.794 7.546 -0.5171 -0.3665 0.3128 15739TIP3 H1 8726 3.458 6.889 7.557 -0.7534 -0.1487 -1.4334 15739TIP3 H2 8727 3.539 6.778 7.493 -0.7595 -1.1014 0.1650 15740TIP3 OH2 8728 7.429 8.992 9.564 -0.1250 -0.4447 -0.2618 15740TIP3 H1 8729 7.418 8.966 9.472 -0.6985 -1.9748 0.2135 15740TIP3 H2 8730 7.348 9.039 9.585 -1.3142 -2.6365 0.2632 15741TIP3 OH2 8731 6.292 2.085 10.061 -0.2701 0.1213 0.2096 15741TIP3 H1 8732 6.246 2.145 10.119 1.6633 0.6404 1.2708 15741TIP3 H2 8733 6.355 2.139 10.014 0.9133 -0.9215 0.5509 15742TIP3 OH2 8734 6.485 6.787 9.932 -0.3131 -0.0547 0.2813 15742TIP3 H1 8735 6.449 6.764 10.018 1.4271 -0.5015 0.9334 15742TIP3 H2 8736 6.511 6.704 9.893 -2.5139 -0.0217 -1.4081 15743TIP3 OH2 8737 10.378 11.041 1.163 0.2539 0.1691 0.0936 15743TIP3 H1 8738 10.290 11.005 1.163 0.3842 -0.2043 1.4844 15743TIP3 H2 8739 10.392 11.072 1.252 1.2035 1.0666 -0.3368 15744TIP3 OH2 8740 1.867 7.451 8.613 0.2659 -0.3340 0.1617 15744TIP3 H1 8741 1.823 7.460 8.698 0.6006 -0.3906 0.3451 15744TIP3 H2 8742 1.961 7.453 8.635 0.3844 0.9464 -0.3319 15745TIP3 OH2 8743 8.200 4.429 10.443 0.1279 0.5578 -0.1376 15745TIP3 H1 8744 8.290 4.428 10.411 0.8333 1.2551 1.6956 15745TIP3 H2 8745 8.165 4.514 10.415 1.1211 1.6668 1.8533 15746TIP3 OH2 8746 7.635 3.213 0.092 -0.3659 0.3096 -0.0676 15746TIP3 H1 8747 7.567 3.199 0.158 0.0662 3.8176 1.3151 15746TIP3 H2 8748 7.696 3.140 0.106 -0.2900 0.8509 3.5009 15747TIP3 OH2 8749 10.537 9.980 10.250 0.2422 0.4562 -0.0631 15747TIP3 H1 8750 10.595 10.048 10.214 0.4808 -0.3378 -1.2452 15747TIP3 H2 8751 10.450 10.019 10.247 0.4903 1.0490 0.1627 15748TIP3 OH2 8752 1.139 3.031 8.634 -0.3035 0.4590 -0.7678 15748TIP3 H1 8753 1.131 3.032 8.729 2.5660 0.8178 -0.4338 15748TIP3 H2 8754 1.142 3.123 8.609 -0.2755 0.3654 -1.1155 15749TIP3 OH2 8755 4.154 0.222 2.399 0.0707 -0.3882 -0.6980 15749TIP3 H1 8756 4.171 0.171 2.479 0.3432 -0.2843 -0.6870 15749TIP3 H2 8757 4.084 0.175 2.355 -0.6539 -0.0020 0.0060 15750TIP3 OH2 8758 1.172 1.392 2.972 -0.2005 1.0355 -0.0839 15750TIP3 H1 8759 1.163 1.339 2.893 -0.7175 -0.1706 0.7588 15750TIP3 H2 8760 1.130 1.475 2.950 1.7091 1.6250 -1.8477 15751TIP3 OH2 8761 10.852 4.138 0.762 0.2909 0.5864 0.0693 15751TIP3 H1 8762 10.874 4.053 0.725 0.7820 1.0015 -0.5952 15751TIP3 H2 8763 10.924 4.157 0.823 -0.3382 0.0667 1.0127 15752TIP3 OH2 8764 2.562 4.736 2.649 0.2366 0.2687 -0.2085 15752TIP3 H1 8765 2.519 4.697 2.573 -0.8833 -0.1337 0.6053 15752TIP3 H2 8766 2.603 4.662 2.695 1.6197 0.6125 -0.8294 15753TIP3 OH2 8767 5.028 5.310 0.175 0.0235 0.4253 0.3217 15753TIP3 H1 8768 5.049 5.353 0.258 -0.6089 1.2639 0.0612 15753TIP3 H2 8769 5.112 5.305 0.129 0.3170 0.2587 0.8676 15754TIP3 OH2 8770 6.451 2.985 9.889 -0.1572 0.8815 -0.0021 15754TIP3 H1 8771 6.445 2.899 9.930 3.8931 0.1040 -0.5967 15754TIP3 H2 8772 6.494 3.040 9.954 1.2584 1.1651 -1.1119 15755TIP3 OH2 8773 3.123 7.129 8.851 -0.4127 0.3562 -0.8217 15755TIP3 H1 8774 3.112 7.220 8.881 -0.7630 -0.1017 0.5116 15755TIP3 H2 8775 3.195 7.133 8.788 0.0018 1.4687 -0.3060 15756TIP3 OH2 8776 11.990 8.871 8.079 -0.4616 0.0114 0.2314 15756TIP3 H1 8777 11.980 8.919 8.162 -0.8194 0.4207 -0.0479 15756TIP3 H2 8778 11.905 8.831 8.064 -0.4333 0.0366 0.0017 15757TIP3 OH2 8779 11.798 0.838 8.942 -0.1681 -0.9363 -0.3999 15757TIP3 H1 8780 11.707 0.811 8.947 -0.9423 1.2215 -1.6106 15757TIP3 H2 8781 11.837 0.781 8.875 -0.8002 -1.3972 -0.3839 15758TIP3 OH2 8782 6.243 11.958 3.008 -0.4769 -0.1855 -0.7842 15758TIP3 H1 8783 6.336 11.937 3.017 0.0993 2.1721 -0.5617 15758TIP3 H2 8784 6.200 11.902 3.072 1.1377 0.5716 1.0967 15759TIP3 OH2 8785 3.038 4.197 10.989 0.0758 0.4229 -0.1552 15759TIP3 H1 8786 3.086 4.267 10.946 -0.7910 1.1263 -0.0189 15759TIP3 H2 8787 3.105 4.141 11.027 0.9075 -0.6381 -2.9927 15760TIP3 OH2 8788 9.082 9.274 9.323 -0.3922 0.0246 -0.3408 15760TIP3 H1 8789 8.987 9.266 9.316 -0.5060 -0.1512 1.0596 15760TIP3 H2 8790 9.114 9.257 9.235 -1.7494 1.9417 -1.2718 15761TIP3 OH2 8791 2.543 8.917 9.675 0.6422 0.0896 0.2215 15761TIP3 H1 8792 2.528 8.822 9.681 2.2429 -0.1137 2.0381 15761TIP3 H2 8793 2.598 8.928 9.598 -1.0581 -0.2013 -1.0896 15762TIP3 OH2 8794 3.854 0.948 9.868 -0.5443 -0.3617 0.3233 15762TIP3 H1 8795 3.887 1.020 9.814 -1.1589 -0.3731 -0.0891 15762TIP3 H2 8796 3.812 0.888 9.806 -1.8003 -0.0796 0.8499 15763TIP3 OH2 8797 0.008 5.003 7.806 -0.0554 0.0663 -0.2100 15763TIP3 H1 8798 12.149 5.013 7.897 0.8688 0.6780 0.0046 15763TIP3 H2 8799 12.153 5.086 7.765 -1.4279 -0.5724 -0.8107 15764TIP3 OH2 8800 3.478 1.377 0.545 0.3062 0.2052 0.1458 15764TIP3 H1 8801 3.392 1.343 0.520 -0.4144 1.0127 1.3891 15764TIP3 H2 8802 3.476 1.377 0.641 1.9709 -0.4032 0.2057 15765TIP3 OH2 8803 10.180 3.224 1.678 -0.1982 -0.1061 -0.0580 15765TIP3 H1 8804 10.161 3.205 1.586 1.4958 -1.1597 -0.2401 15765TIP3 H2 8805 10.212 3.314 1.678 1.6100 -0.6959 -0.8540 15766TIP3 OH2 8806 3.489 5.447 1.596 0.2166 0.0920 -0.4322 15766TIP3 H1 8807 3.401 5.413 1.612 0.3801 0.8447 2.6982 15766TIP3 H2 8808 3.547 5.379 1.630 0.8484 0.0561 -1.5352 15767TIP3 OH2 8809 0.982 0.131 10.604 -0.3545 0.6529 -0.0164 15767TIP3 H1 8810 0.928 0.126 10.524 -1.9823 1.6227 0.9742 15767TIP3 H2 8811 1.070 0.108 10.574 -1.4671 -2.2697 -1.4875 15768TIP3 OH2 8812 3.980 10.066 8.799 1.1202 0.0629 0.0187 15768TIP3 H1 8813 4.020 10.103 8.720 -0.6268 0.4048 -0.7384 15768TIP3 H2 8814 3.965 9.974 8.777 0.6539 0.1528 -0.0504 15769TIP3 OH2 8815 9.861 11.935 7.531 -0.2280 -0.1179 -0.1864 15769TIP3 H1 8816 9.807 11.918 7.454 0.7046 0.6995 -1.0584 15769TIP3 H2 8817 9.951 11.933 7.498 0.1877 0.3264 0.8638 15770TIP3 OH2 8818 0.334 7.716 1.120 -0.1485 0.5467 -1.0748 15770TIP3 H1 8819 0.356 7.804 1.148 0.3115 0.9189 -2.4945 15770TIP3 H2 8820 0.315 7.668 1.201 0.4798 1.7000 -0.2222 15771TIP3 OH2 8821 0.572 11.311 0.133 -0.2445 -0.1198 -0.0125 15771TIP3 H1 8822 0.552 11.308 0.040 -0.4188 -0.1130 0.0244 15771TIP3 H2 8823 0.523 11.237 0.171 -0.4797 0.1081 0.1301 15772TIP3 OH2 8824 2.666 11.609 7.500 -0.0994 0.4528 -0.0833 15772TIP3 H1 8825 2.721 11.686 7.481 1.6885 -0.5579 0.7267 15772TIP3 H2 8826 2.602 11.607 7.429 0.2202 2.3126 -0.4746 15773TIP3 OH2 8827 12.003 1.448 10.293 0.4194 -0.5545 -0.2621 15773TIP3 H1 8828 12.068 1.481 10.231 3.2094 -3.1695 1.0146 15773TIP3 H2 8829 11.954 1.383 10.242 -0.0356 0.1747 -0.7716 15774TIP3 OH2 8830 6.919 9.449 1.012 0.0024 -0.2732 0.8552 15774TIP3 H1 8831 6.848 9.490 0.961 1.2261 0.3439 -0.4062 15774TIP3 H2 8832 6.889 9.455 1.103 -1.2449 0.6294 0.4144 15775TIP3 OH2 8833 8.324 2.374 9.074 0.2870 1.0143 0.0718 15775TIP3 H1 8834 8.344 2.431 9.148 -0.4052 1.7100 -0.2642 15775TIP3 H2 8835 8.233 2.396 9.051 -0.0323 -0.2828 -0.0046 15776TIP3 OH2 8836 0.063 4.540 8.995 -0.0112 0.2021 0.0004 15776TIP3 H1 8837 0.067 4.459 8.944 -0.6820 0.1064 0.0916 15776TIP3 H2 8838 0.099 4.517 9.081 -2.1027 -0.5771 0.7391 15777TIP3 OH2 8839 6.496 4.200 3.430 -0.0454 0.1314 -0.3265 15777TIP3 H1 8840 6.465 4.126 3.483 1.0910 -0.5408 -0.5718 15777TIP3 H2 8841 6.507 4.272 3.493 2.9511 -1.1263 0.7764 15778TIP3 OH2 8842 9.894 2.158 2.624 -0.5392 0.0463 0.7499 15778TIP3 H1 8843 9.890 2.087 2.687 -1.5755 0.4726 1.1876 15778TIP3 H2 8844 9.842 2.127 2.550 0.9827 -0.6080 -0.0933 15779TIP3 OH2 8845 4.044 9.829 2.450 -0.0272 -0.5950 0.3389 15779TIP3 H1 8846 4.085 9.792 2.528 0.5708 -1.3884 -0.3332 15779TIP3 H2 8847 4.115 9.870 2.402 0.0019 -1.8543 -0.7630 15780TIP3 OH2 8848 3.021 2.864 3.077 0.2557 -0.2249 -0.2038 15780TIP3 H1 8849 2.993 2.820 2.997 0.0162 -0.9563 0.2777 15780TIP3 H2 8850 3.000 2.803 3.147 1.0782 0.1291 0.3649 15781TIP3 OH2 8851 3.306 10.424 8.267 -0.0598 -0.2736 -0.5314 15781TIP3 H1 8852 3.258 10.507 8.260 2.8215 1.5429 -0.6972 15781TIP3 H2 8853 3.313 10.393 8.177 -0.6724 -0.4439 -0.5292 15782TIP3 OH2 8854 4.327 7.027 10.667 -0.0714 -0.3334 0.0233 15782TIP3 H1 8855 4.303 7.112 10.632 0.9973 0.2562 0.6558 15782TIP3 H2 8856 4.393 6.994 10.606 1.4571 0.4936 1.1537 15783TIP3 OH2 8857 5.343 7.221 9.469 0.5770 0.2194 0.1972 15783TIP3 H1 8858 5.428 7.211 9.512 1.2501 0.6493 -0.9927 15783TIP3 H2 8859 5.342 7.311 9.438 0.6342 -0.3896 -1.7102 15784TIP3 OH2 8860 5.474 5.234 0.611 -0.0576 -0.1260 0.4091 15784TIP3 H1 8861 5.418 5.159 0.628 -1.2386 -0.4004 -3.5937 15784TIP3 H2 8862 5.555 5.197 0.575 -0.1593 0.4275 -0.4323 15785TIP3 OH2 8863 2.093 5.349 0.883 -0.4396 -0.0107 -0.1513 15785TIP3 H1 8864 2.177 5.374 0.921 -1.7240 2.2300 1.4512 15785TIP3 H2 8865 2.092 5.391 0.797 -0.1244 0.3545 0.0223 15786TIP3 OH2 8866 9.898 0.045 0.976 1.0027 0.5524 -1.0459 15786TIP3 H1 8867 9.944 0.056 0.893 2.2292 0.6490 -0.3878 15786TIP3 H2 8868 9.964 0.066 1.043 0.2031 -0.0349 -0.0353 15787TIP3 OH2 8869 11.739 3.472 7.534 -0.1635 -0.5180 -0.0399 15787TIP3 H1 8870 11.717 3.495 7.624 -0.2295 -0.1922 -0.1371 15787TIP3 H2 8871 11.761 3.379 7.537 1.1982 -0.1918 0.5581 15788TIP3 OH2 8872 9.236 1.096 8.173 0.1423 0.1802 0.4319 15788TIP3 H1 8873 9.296 1.144 8.116 -0.0038 -1.2953 -1.0772 15788TIP3 H2 8874 9.274 1.008 8.179 -1.0002 -0.3131 0.8118 15789TIP3 OH2 8875 2.014 11.577 1.111 -0.2388 0.5911 1.0663 15789TIP3 H1 8876 1.930 11.532 1.106 -0.3755 0.9542 -0.0364 15789TIP3 H2 8877 1.992 11.668 1.133 -0.1615 0.7486 0.5120 15790TIP3 OH2 8878 11.013 2.556 1.735 0.1272 0.0232 -0.1161 15790TIP3 H1 8879 10.949 2.562 1.664 0.1863 0.3495 -0.1429 15790TIP3 H2 8880 11.096 2.537 1.691 0.0856 -0.1930 -0.0994 15791TIP3 OH2 8881 4.843 6.829 10.770 0.4571 0.1448 -0.2406 15791TIP3 H1 8882 4.933 6.813 10.742 0.7943 -0.0425 0.9301 15791TIP3 H2 8883 4.851 6.884 10.848 -0.4964 1.1299 -0.8066 15792TIP3 OH2 8884 7.258 10.275 10.982 -0.3034 0.0184 -0.1060 15792TIP3 H1 8885 7.230 10.314 10.900 -1.4324 -0.9260 -0.1992 15792TIP3 H2 8886 7.256 10.181 10.966 -1.8794 -0.2559 1.3872 15793TIP3 OH2 8887 11.028 3.680 2.941 -0.2684 -0.1922 0.5400 15793TIP3 H1 8888 11.093 3.623 2.983 -0.4831 0.0639 1.2379 15793TIP3 H2 8889 10.947 3.631 2.944 -0.3701 -0.0140 0.7967 15794TIP3 OH2 8890 7.377 10.106 0.209 -0.1297 -0.4297 0.6225 15794TIP3 H1 8891 7.309 10.040 0.224 0.6784 -0.9617 2.2414 15794TIP3 H2 8892 7.410 10.088 0.121 -2.2484 0.0316 -0.3110 15795TIP3 OH2 8893 11.067 10.649 0.472 -0.3152 -0.2519 -0.3939 15795TIP3 H1 8894 11.147 10.597 0.462 -0.3695 -0.2988 -0.6175 15795TIP3 H2 8895 11.092 10.738 0.447 -0.7538 -0.6172 -2.3060 15796TIP3 OH2 8896 1.128 6.202 0.085 -0.7324 -0.1563 0.2118 15796TIP3 H1 8897 1.105 6.289 0.053 -0.4602 0.5000 1.7263 15796TIP3 H2 8898 1.123 6.146 0.007 -1.1781 1.1456 -0.7350 15797TIP3 OH2 8899 2.823 8.069 10.232 -0.1736 0.4107 -0.5160 15797TIP3 H1 8900 2.913 8.050 10.258 -0.8822 0.8630 2.8026 15797TIP3 H2 8901 2.796 7.993 10.180 1.4755 -0.7920 0.3022 15798TIP3 OH2 8902 6.648 2.114 1.602 -0.3673 0.0285 0.0171 15798TIP3 H1 8903 6.660 2.026 1.638 1.5234 -0.4010 -1.5163 15798TIP3 H2 8904 6.651 2.102 1.507 3.3409 2.0420 -0.2879 15799TIP3 OH2 8905 0.312 9.842 0.617 -0.2236 -0.0240 0.0920 15799TIP3 H1 8906 0.217 9.827 0.620 -0.3670 0.8263 0.0989 15799TIP3 H2 8907 0.323 9.929 0.656 0.7182 -0.7617 1.5625 15800TIP3 OH2 8908 3.244 11.454 9.761 0.4237 0.4672 -0.5488 15800TIP3 H1 8909 3.266 11.361 9.759 1.8049 0.6856 1.7099 15800TIP3 H2 8910 3.149 11.456 9.768 0.4873 -0.8500 1.2006 15801TIP3 OH2 8911 8.051 0.151 1.782 0.5544 0.1660 0.0342 15801TIP3 H1 8912 7.979 0.088 1.786 0.9915 -0.2824 1.9380 15801TIP3 H2 8913 8.123 0.104 1.742 0.0747 0.3312 -1.0448 15802TIP3 OH2 8914 9.523 4.880 10.767 -0.7091 -0.5839 0.0724 15802TIP3 H1 8915 9.571 4.828 10.832 -0.8614 -2.4589 -1.2355 15802TIP3 H2 8916 9.590 4.920 10.713 -0.5738 1.1696 1.4361 15803TIP3 OH2 8917 9.114 11.625 8.782 0.1747 0.3238 0.0955 15803TIP3 H1 8918 9.133 11.703 8.728 -1.6367 0.1689 -0.8324 15803TIP3 H2 8919 9.196 11.575 8.780 0.7761 1.2871 -0.8838 15804TIP3 OH2 8920 7.351 7.488 1.613 0.5177 -0.3848 0.2959 15804TIP3 H1 8921 7.399 7.550 1.667 0.6107 -1.0559 0.9979 15804TIP3 H2 8922 7.325 7.419 1.673 -1.7561 0.1695 0.0377 15805TIP3 OH2 8923 2.037 9.296 2.734 -0.6796 0.4997 0.0433 15805TIP3 H1 8924 1.988 9.244 2.798 -0.4031 -0.9882 -0.8950 15805TIP3 H2 8925 2.122 9.312 2.776 -0.2076 -1.1439 -0.2115 15806TIP3 OH2 8926 4.974 3.666 1.822 -0.1750 0.0002 0.4878 15806TIP3 H1 8927 5.007 3.649 1.910 0.1642 1.7464 0.7201 15806TIP3 H2 8928 5.052 3.665 1.766 -0.2038 0.3652 0.4407 15807TIP3 OH2 8929 3.375 1.508 3.930 -0.4599 -0.2146 0.5276 15807TIP3 H1 8930 3.469 1.502 3.947 0.4082 2.9281 -2.1470 15807TIP3 H2 8931 3.340 1.558 4.004 0.6579 1.4008 0.0297 15808TIP3 OH2 8932 7.366 7.730 3.240 0.6233 -0.4388 0.8067 15808TIP3 H1 8933 7.404 7.745 3.326 0.6167 0.9158 0.6011 15808TIP3 H2 8934 7.434 7.758 3.179 -0.5332 1.8258 0.4322 15809TIP3 OH2 8935 10.651 4.954 1.263 0.1322 0.4889 0.1095 15809TIP3 H1 8936 10.709 5.029 1.266 0.8617 -0.0969 1.2870 15809TIP3 H2 8937 10.691 4.895 1.199 0.1402 0.6359 -0.0213 15810TIP3 OH2 8938 7.808 10.845 2.787 0.0167 -0.5079 -0.1745 15810TIP3 H1 8939 7.754 10.794 2.727 -0.7306 -0.5963 0.5585 15810TIP3 H2 8940 7.857 10.779 2.837 -1.9412 -0.6584 1.7198 15811TIP3 OH2 8941 1.465 6.870 8.361 0.1508 0.6792 -0.2255 15811TIP3 H1 8942 1.557 6.857 8.337 -0.0445 -1.0002 -0.1811 15811TIP3 H2 8943 1.425 6.784 8.349 -1.3481 1.3059 0.0946 15812TIP3 OH2 8944 3.696 5.748 0.596 0.1940 -0.1918 0.0038 15812TIP3 H1 8945 3.681 5.704 0.680 3.7852 0.9686 1.4637 15812TIP3 H2 8946 3.788 5.728 0.575 0.7877 3.2763 -1.2558 15813TIP3 OH2 8947 4.098 6.042 3.030 0.6377 -0.2261 -0.2160 15813TIP3 H1 8948 4.036 6.011 3.095 1.1589 -2.0770 -0.5368 15813TIP3 H2 8949 4.061 6.015 2.946 0.6104 0.9811 -0.6122 15814TIP3 OH2 8950 7.898 6.258 8.366 -0.3695 0.2607 -0.0517 15814TIP3 H1 8951 7.857 6.317 8.429 0.4790 0.3441 0.4403 15814TIP3 H2 8952 7.987 6.245 8.400 0.1362 0.3764 -1.2720 15815TIP3 OH2 8953 2.865 8.438 1.745 -0.7748 0.3621 0.8600 15815TIP3 H1 8954 2.932 8.461 1.681 -0.6942 1.7759 1.4085 15815TIP3 H2 8955 2.915 8.418 1.825 -0.9251 -0.2587 0.7985 15816TIP3 OH2 8956 2.464 10.280 2.281 0.0338 0.3004 0.0613 15816TIP3 H1 8957 2.383 10.297 2.329 -0.1957 0.5238 -0.3947 15816TIP3 H2 8958 2.531 10.331 2.326 -0.1820 0.5266 0.1239 15817TIP3 OH2 8959 7.392 11.387 9.562 0.0121 -0.3284 -0.6868 15817TIP3 H1 8960 7.385 11.423 9.473 3.0759 0.0909 -0.8852 15817TIP3 H2 8961 7.304 11.394 9.598 -1.5798 -1.3556 -3.9769 15818TIP3 OH2 8962 2.734 4.312 2.722 -0.8059 -0.2225 0.5805 15818TIP3 H1 8963 2.757 4.400 2.751 -1.2397 0.6597 -1.5307 15818TIP3 H2 8964 2.653 4.291 2.768 -2.0630 1.5669 -0.6912 15819TIP3 OH2 8965 3.701 1.204 9.560 -0.0088 0.3103 -0.0415 15819TIP3 H1 8966 3.723 1.166 9.645 -0.8686 -0.0756 0.0235 15819TIP3 H2 8967 3.609 1.180 9.546 0.2149 0.0716 -1.2388 15820TIP3 OH2 8968 2.058 5.988 0.236 -0.4567 0.3070 0.1978 15820TIP3 H1 8969 2.005 5.917 0.199 -2.4596 0.3202 2.7688 15820TIP3 H2 8970 2.054 5.975 0.331 2.7995 1.3609 0.6260 15821TIP3 OH2 8971 9.111 5.410 0.323 0.4466 0.3738 0.6740 15821TIP3 H1 8972 9.102 5.347 0.251 -0.0495 -1.1885 2.0206 15821TIP3 H2 8973 9.036 5.469 0.312 -0.1368 -0.3948 0.4076 15822TIP3 OH2 8974 5.369 5.917 10.238 0.0976 -0.2743 0.1791 15822TIP3 H1 8975 5.408 5.832 10.259 0.8699 -0.4052 -1.5795 15822TIP3 H2 8976 5.439 5.980 10.254 -0.1196 -0.0946 0.4194 15823TIP3 OH2 8977 11.744 1.731 3.225 0.3868 0.4832 0.0878 15823TIP3 H1 8978 11.732 1.808 3.169 0.2150 1.3035 1.2116 15823TIP3 H2 8979 11.829 1.745 3.266 0.5887 -0.1975 -0.0824 15824TIP3 OH2 8980 9.263 4.088 9.646 0.0250 0.0871 -0.1916 15824TIP3 H1 8981 9.329 4.114 9.710 0.4985 -1.6353 0.0682 15824TIP3 H2 8982 9.218 4.014 9.687 -2.1744 1.2922 -0.3148 15825TIP3 OH2 8983 11.651 3.373 2.224 -0.1172 0.2844 -0.0075 15825TIP3 H1 8984 11.667 3.421 2.306 0.7323 0.8229 -0.4790 15825TIP3 H2 8985 11.563 3.400 2.198 -0.5611 -0.2032 0.9352 15826TIP3 OH2 8986 5.927 6.328 7.561 0.0428 -0.2504 0.8375 15826TIP3 H1 8987 5.969 6.404 7.522 -0.5705 -0.5182 -0.3987 15826TIP3 H2 8988 5.834 6.338 7.539 -0.6332 0.3568 3.5309 15827TIP3 OH2 8989 3.189 1.940 10.304 0.3477 0.5395 -0.5414 15827TIP3 H1 8990 3.149 1.890 10.375 0.1787 0.2290 -0.8522 15827TIP3 H2 8991 3.279 1.908 10.300 0.9085 1.8479 0.7252 15828TIP3 OH2 8992 9.466 8.843 9.618 -0.5055 -0.9171 0.1156 15828TIP3 H1 8993 9.548 8.860 9.665 -1.1753 1.0025 0.6636 15828TIP3 H2 8994 9.397 8.859 9.682 -1.3610 -2.4965 -0.3406 15829TIP3 OH2 8995 2.284 3.298 9.857 0.1676 0.2647 -0.6622 15829TIP3 H1 8996 2.271 3.241 9.933 0.6109 1.0020 -0.0230 15829TIP3 H2 8997 2.199 3.340 9.843 0.1891 0.4067 -0.3519 15830TIP3 OH2 8998 3.720 8.963 9.531 0.0554 0.2390 0.8365 15830TIP3 H1 8999 3.785 8.897 9.555 -0.2991 -0.5636 -0.2725 15830TIP3 H2 9000 3.693 9.003 9.613 -0.1606 -1.4537 1.6245 15831TIP3 OH2 9001 0.844 9.804 9.544 -0.0220 -0.3543 -0.4209 15831TIP3 H1 9002 0.866 9.752 9.467 -1.4027 -1.2859 -0.2188 15831TIP3 H2 9003 0.757 9.839 9.525 0.1486 0.4473 0.1974 15832TIP3 OH2 9004 6.966 2.784 11.021 -0.0845 -0.3603 -0.3607 15832TIP3 H1 9005 6.967 2.768 10.927 -1.3240 -2.0345 -0.1514 15832TIP3 H2 9006 6.963 2.879 11.030 -1.1729 -0.1946 -2.0647 15833TIP3 OH2 9007 7.888 1.615 2.862 -0.1804 0.4972 0.0557 15833TIP3 H1 9008 7.819 1.597 2.926 -0.9044 3.1612 0.1324 15833TIP3 H2 9009 7.967 1.576 2.900 -0.9534 0.4426 1.6831 15834TIP3 OH2 9010 1.619 5.205 0.252 0.2030 0.3707 -0.2214 15834TIP3 H1 9011 1.674 5.133 0.223 -0.8301 -0.0056 -1.3215 15834TIP3 H2 9012 1.529 5.172 0.244 -0.2180 0.9582 1.5499 15835TIP3 OH2 9013 9.259 2.522 3.638 0.0677 -0.3888 0.3945 15835TIP3 H1 9014 9.293 2.449 3.587 -1.8673 -1.9164 1.1297 15835TIP3 H2 9015 9.260 2.491 3.728 -1.8970 -0.0077 0.5915 15836TIP3 OH2 9016 7.886 4.362 9.006 0.1348 -0.4083 0.5219 15836TIP3 H1 9017 7.811 4.385 9.060 -0.0038 -2.2081 1.1617 15836TIP3 H2 9018 7.948 4.322 9.068 0.8510 -0.5891 -0.2993 15837TIP3 OH2 9019 8.132 1.731 9.934 0.5016 -0.2066 0.3802 15837TIP3 H1 9020 8.079 1.800 9.895 0.1719 0.7929 2.4283 15837TIP3 H2 9021 8.103 1.651 9.891 0.2057 0.7825 -1.3633 15838TIP3 OH2 9022 2.944 5.680 2.855 -0.0860 0.7248 -0.3605 15838TIP3 H1 9023 2.981 5.636 2.778 -0.4407 2.0672 -1.3213 15838TIP3 H2 9024 3.010 5.668 2.923 0.0717 -0.7980 -0.7353 15839TIP3 OH2 9025 10.190 1.593 7.349 -0.3867 0.6601 0.4013 15839TIP3 H1 9026 10.237 1.531 7.293 0.0409 1.1332 0.2286 15839TIP3 H2 9027 10.135 1.643 7.288 -1.0903 0.1381 0.5978 15840TIP3 OH2 9028 12.137 5.018 0.432 -0.1274 0.0535 -0.0712 15840TIP3 H1 9029 12.070 5.077 0.399 1.2160 1.6281 -0.0996 15840TIP3 H2 9030 12.125 4.937 0.381 -0.1200 1.3227 -2.1857 15841TIP3 OH2 9031 4.705 1.040 4.088 0.0330 0.1574 -0.1048 15841TIP3 H1 9032 4.790 1.042 4.044 0.4745 0.8524 0.7489 15841TIP3 H2 9033 4.723 0.996 4.172 -0.6759 -0.6378 -0.3605 15842TIP3 OH2 9034 5.632 5.714 0.168 0.3680 0.5581 -0.0514 15842TIP3 H1 9035 5.662 5.728 0.258 1.4036 -1.4099 -0.0410 15842TIP3 H2 9036 5.712 5.698 0.119 -0.2426 1.0044 -1.2261 15843TIP3 OH2 9037 9.484 2.426 8.750 0.0933 0.3721 0.1921 15843TIP3 H1 9038 9.411 2.480 8.781 -2.1278 -1.5534 -1.3206 15843TIP3 H2 9039 9.508 2.373 8.825 -1.4475 -0.3372 0.2333 15844TIP3 OH2 9040 5.943 11.245 2.133 0.1910 0.2106 -0.4011 15844TIP3 H1 9041 5.887 11.168 2.129 0.4156 0.0952 -1.8603 15844TIP3 H2 9042 5.982 11.242 2.220 -0.8124 -0.5883 0.0472 15845TIP3 OH2 9043 2.807 3.748 2.485 0.1768 0.0188 0.2174 15845TIP3 H1 9044 2.879 3.805 2.459 1.0342 -0.2143 1.9410 15845TIP3 H2 9045 2.783 3.779 2.572 -2.2371 0.4696 -0.5389 15846TIP3 OH2 9046 1.268 5.538 7.868 -0.0868 0.1153 0.0576 15846TIP3 H1 9047 1.334 5.591 7.822 -0.1814 -0.9573 -1.3668 15846TIP3 H2 9048 1.188 5.590 7.864 -1.1750 -1.4435 -4.5396 15847TIP3 OH2 9049 0.521 7.594 10.808 0.3294 -0.4046 -0.3029 15847TIP3 H1 9050 0.603 7.568 10.850 -0.1922 -0.6929 0.5695 15847TIP3 H2 9051 0.453 7.551 10.860 -0.5158 1.7099 0.4224 15848TIP3 OH2 9052 9.257 5.710 1.109 -0.0989 -0.1032 0.0998 15848TIP3 H1 9053 9.304 5.788 1.079 -0.3246 0.1366 0.3663 15848TIP3 H2 9054 9.244 5.659 1.030 -0.2781 0.3054 -0.1369 15849TIP3 OH2 9055 7.657 10.807 10.780 -0.0356 -0.1656 0.6149 15849TIP3 H1 9056 7.614 10.805 10.694 1.4876 -1.1002 -0.1882 15849TIP3 H2 9057 7.691 10.718 10.791 1.7912 0.5427 1.1130 15850TIP3 OH2 9058 9.028 6.968 0.352 -0.4668 -0.3034 -0.5698 15850TIP3 H1 9059 9.078 7.049 0.343 -0.1956 -0.5127 -0.9503 15850TIP3 H2 9060 9.020 6.955 0.447 -2.6323 1.4789 -0.4253 15851TIP3 OH2 9061 4.874 7.938 8.096 -0.6369 0.2140 0.7531 15851TIP3 H1 9062 4.920 7.976 8.021 1.4294 0.7466 2.2171 15851TIP3 H2 9063 4.782 7.941 8.071 -0.1742 2.0904 -1.0116 15852TIP3 OH2 9064 1.663 9.689 0.469 0.3540 0.1233 0.5484 15852TIP3 H1 9065 1.705 9.689 0.383 -2.0120 -2.1938 -0.7494 15852TIP3 H2 9066 1.632 9.779 0.481 -1.8268 -0.0839 -2.4889 15853TIP3 OH2 9067 4.053 3.223 0.789 0.5081 0.0612 0.6089 15853TIP3 H1 9068 4.029 3.296 0.846 0.6591 -0.4165 1.2941 15853TIP3 H2 9069 4.148 3.226 0.784 0.5185 -0.1252 0.6885 15854TIP3 OH2 9070 1.371 0.084 4.202 -0.6533 -0.0222 0.1942 15854TIP3 H1 9071 1.286 0.082 4.157 -0.5583 -0.1336 0.0217 15854TIP3 H2 9072 1.425 0.141 4.149 -0.5605 -0.1032 0.2014 15855TIP3 OH2 9073 9.946 4.502 0.574 -0.1526 -0.0044 0.5504 15855TIP3 H1 9074 10.006 4.518 0.647 0.4779 -0.5337 0.1552 15855TIP3 H2 9075 9.883 4.574 0.578 -0.7487 -0.5692 2.2485 15856TIP3 OH2 9076 2.532 8.342 2.441 -0.1128 -0.1461 0.5234 15856TIP3 H1 9077 2.479 8.372 2.515 -0.9395 -0.4452 0.0667 15856TIP3 H2 9078 2.578 8.265 2.474 -2.4521 -1.8721 0.0333 15857TIP3 OH2 9079 5.815 8.451 8.570 0.2556 -0.8039 0.2993 15857TIP3 H1 9080 5.881 8.498 8.519 -0.8554 -1.4198 -1.8386 15857TIP3 H2 9081 5.752 8.518 8.597 -1.1139 -0.8560 -2.4034 15858TIP3 OH2 9082 0.362 6.399 8.312 -0.0503 0.5623 -0.1005 15858TIP3 H1 9083 0.349 6.311 8.348 -1.3249 1.4107 1.6534 15858TIP3 H2 9084 0.448 6.426 8.345 -0.4574 0.6573 0.9209 15859TIP3 OH2 9085 8.485 10.365 0.946 -0.3817 0.2953 -0.8036 15859TIP3 H1 9086 8.574 10.367 0.910 -0.1535 -1.6825 -0.4320 15859TIP3 H2 9087 8.491 10.417 1.026 0.6661 -0.4746 -0.3492 15860TIP3 OH2 9088 5.780 2.579 1.371 -0.2178 0.3735 -0.2674 15860TIP3 H1 9089 5.846 2.603 1.436 -0.5295 1.2788 -0.2777 15860TIP3 H2 9090 5.830 2.563 1.291 0.0419 0.5261 -0.1358 15861TIP3 OH2 9091 7.789 0.016 2.064 -0.3640 -0.4231 0.5129 15861TIP3 H1 9092 7.811 12.093 2.046 0.4531 -0.3627 1.1244 15861TIP3 H2 9093 7.874 0.061 2.067 -0.4891 -0.1834 3.0002 15862TIP3 OH2 9094 4.799 7.496 8.853 0.1345 -0.2330 0.2914 15862TIP3 H1 9095 4.796 7.465 8.763 -2.8121 0.0791 0.1919 15862TIP3 H2 9096 4.892 7.496 8.875 0.9748 -0.0213 -2.8148 15863TIP3 OH2 9097 2.501 3.257 0.285 -0.0522 0.0439 0.1851 15863TIP3 H1 9098 2.543 3.247 0.199 1.5682 -0.5425 1.0111 15863TIP3 H2 9099 2.409 3.236 0.269 0.1676 0.1762 -1.4499 15864TIP3 OH2 9100 1.566 9.628 10.953 -0.1824 -0.2950 -0.1464 15864TIP3 H1 9101 1.579 9.593 11.041 -0.3224 2.0697 0.9013 15864TIP3 H2 9102 1.475 9.608 10.932 -0.2010 -0.7159 0.3167 15865TIP3 OH2 9103 7.307 6.886 4.012 -0.2729 0.2896 -0.2059 15865TIP3 H1 9104 7.232 6.826 4.014 0.9837 -1.3286 1.7302 15865TIP3 H2 9105 7.338 6.889 4.102 2.3847 0.3612 -1.0215 15866TIP3 OH2 9106 2.706 3.136 10.137 -0.0807 -0.1173 0.4780 15866TIP3 H1 9107 2.709 3.041 10.147 -0.4955 -0.0415 1.4341 15866TIP3 H2 9108 2.680 3.150 10.046 -3.4469 -0.9659 1.1591 15867TIP3 OH2 9109 1.609 10.930 8.229 -0.2273 -0.5356 0.4791 15867TIP3 H1 9110 1.614 10.931 8.133 0.5137 -0.7477 0.5073 15867TIP3 H2 9111 1.567 11.013 8.252 -2.0822 -1.2632 -0.0980 15868TIP3 OH2 9112 10.110 10.477 10.368 0.1561 0.0505 -0.0075 15868TIP3 H1 9113 10.074 10.389 10.358 0.1706 0.0947 -0.4794 15868TIP3 H2 9114 10.034 10.535 10.372 0.1303 -0.0410 0.9324 15869TIP3 OH2 9115 4.287 6.543 11.059 -0.0860 -0.0237 0.1850 15869TIP3 H1 9116 4.237 6.461 0.000 -0.6515 0.4228 1.3197 15869TIP3 H2 9117 4.256 6.581 10.977 0.2153 -0.9624 -0.3779 15870TIP3 OH2 9118 10.020 8.938 7.308 0.1002 -0.2587 -0.9166 15870TIP3 H1 9119 10.032 8.886 7.229 -1.4533 -0.0193 -1.3446 15870TIP3 H2 9120 9.944 8.993 7.289 -0.7785 -0.7199 1.0066 15871TIP3 OH2 9121 2.693 2.371 9.262 0.5120 -0.0097 0.1109 15871TIP3 H1 9122 2.612 2.421 9.259 0.3148 -0.3716 -1.0962 15871TIP3 H2 9123 2.725 2.383 9.351 -1.0055 -0.0842 0.6933 15872TIP3 OH2 9124 6.409 3.721 10.971 -0.2478 0.0800 -0.3395 15872TIP3 H1 9125 6.331 3.688 10.925 0.1206 1.1030 -1.7617 15872TIP3 H2 9126 6.374 3.757 11.053 -1.1345 -0.3698 -0.5002 15873TIP3 OH2 9127 10.417 8.139 7.868 -0.0874 -0.7511 -0.3064 15873TIP3 H1 9128 10.472 8.075 7.823 -0.4518 -2.1305 1.1280 15873TIP3 H2 9129 10.431 8.121 7.961 -0.2312 1.2583 0.1310 15874TIP3 OH2 9130 1.294 6.057 9.765 -0.1534 -0.2128 -0.7884 15874TIP3 H1 9131 1.296 6.064 9.861 0.2994 -0.3655 -0.7820 15874TIP3 H2 9132 1.201 6.050 9.743 -0.3647 1.2331 -0.4692 15875TIP3 OH2 9133 2.159 6.337 10.934 0.2388 0.0079 -0.3247 15875TIP3 H1 9134 2.157 6.420 10.980 -0.3828 0.0026 -0.3405 15875TIP3 H2 9135 2.084 6.340 10.875 -0.5853 -1.1054 0.6267 15876TIP3 OH2 9136 5.013 0.845 10.730 -0.0929 -0.4789 0.5258 15876TIP3 H1 9137 5.094 0.822 10.686 -0.7172 -0.4611 -0.6776 15876TIP3 H2 9138 4.986 0.928 10.690 -0.4225 -0.1829 1.3166 15877TIP3 OH2 9139 11.345 3.976 1.070 -0.0275 0.4608 -0.1414 15877TIP3 H1 9140 11.434 3.986 1.103 0.6024 -0.0967 -1.5787 15877TIP3 H2 9141 11.331 4.053 1.015 -0.3319 0.4207 -0.1215 15878TIP3 OH2 9142 2.967 10.414 9.383 0.1624 -0.3616 -0.2415 15878TIP3 H1 9143 2.888 10.400 9.435 0.7003 0.8471 0.9420 15878TIP3 H2 9144 3.036 10.366 9.430 0.5584 0.3580 -0.0778 15879TIP3 OH2 9145 1.995 5.083 3.425 -0.2336 0.2035 -0.1773 15879TIP3 H1 9146 1.908 5.123 3.436 -1.3601 -1.8516 -0.9680 15879TIP3 H2 9147 2.038 5.136 3.359 -1.1767 0.8548 -0.2905 15880TIP3 OH2 9148 11.511 11.445 1.906 0.1140 0.0584 0.0641 15880TIP3 H1 9149 11.477 11.495 1.832 -0.9734 -1.4565 -0.5009 15880TIP3 H2 9150 11.552 11.368 1.868 -2.8800 -2.2055 1.0102 15881TIP3 OH2 9151 6.819 7.569 2.887 0.0299 -0.5253 0.1962 15881TIP3 H1 9152 6.911 7.547 2.903 -0.1501 -0.4896 1.3522 15881TIP3 H2 9153 6.772 7.486 2.898 -0.1424 -0.4358 0.1400 15882TIP3 OH2 9154 8.922 11.407 10.887 -0.2025 0.7027 0.4006 15882TIP3 H1 9155 9.016 11.392 10.891 -0.1394 1.1480 0.5717 15882TIP3 H2 9156 8.907 11.484 10.941 -0.7148 0.4173 0.6736 15883TIP3 OH2 9157 7.641 11.000 9.610 -0.5691 -0.2372 0.2291 15883TIP3 H1 9158 7.726 10.996 9.654 -1.2010 -1.4977 1.4025 15883TIP3 H2 9159 7.654 10.951 9.528 0.6685 2.2960 -1.2005 15884TIP3 OH2 9160 3.101 5.029 0.866 0.0750 -0.1882 -0.1459 15884TIP3 H1 9161 3.079 5.096 0.801 -0.6244 -1.0650 -0.8503 15884TIP3 H2 9162 3.158 4.968 0.819 0.3659 -0.3057 0.3593 15885TIP3 OH2 9163 7.862 11.525 3.155 -0.3797 -0.5142 -0.1821 15885TIP3 H1 9164 7.923 11.566 3.094 -0.1144 -0.0270 0.3976 15885TIP3 H2 9165 7.916 11.502 3.231 -0.7058 -1.0953 -0.1224 15886TIP3 OH2 9166 9.088 11.846 1.494 0.6465 0.6043 -0.3332 15886TIP3 H1 9167 9.097 11.919 1.556 -0.2102 -0.0949 0.6639 15886TIP3 H2 9168 9.084 11.768 1.550 -1.9962 0.0842 -1.1267 15887TIP3 OH2 9169 1.626 2.334 3.900 -0.7058 0.6321 -0.0578 15887TIP3 H1 9170 1.673 2.391 3.961 -0.3999 2.2055 -1.6833 15887TIP3 H2 9171 1.647 2.369 3.813 -0.2997 -2.1533 -1.1738 15888TIP3 OH2 9172 6.017 5.345 1.685 -0.2224 -0.2800 -0.0168 15888TIP3 H1 9173 6.081 5.290 1.730 -0.3726 0.1199 0.6878 15888TIP3 H2 9174 5.998 5.416 1.746 0.1722 0.7158 -1.0236 15889TIP3 OH2 9175 3.248 11.933 9.470 -0.0504 -0.4927 0.4230 15889TIP3 H1 9176 3.281 12.020 9.490 -0.2153 -0.1034 -0.9388 15889TIP3 H2 9177 3.195 11.944 9.391 -0.7492 -1.6820 0.6977 15890TIP3 OH2 9178 9.533 3.535 10.960 0.2057 -0.0279 -0.6824 15890TIP3 H1 9179 9.521 3.514 11.053 1.4715 0.5033 -0.3826 15890TIP3 H2 9180 9.459 3.592 10.938 0.0807 0.1134 0.0876 15891TIP3 OH2 9181 9.083 2.067 0.996 0.8721 -0.1227 -0.0505 15891TIP3 H1 9182 8.988 2.058 0.987 0.9157 0.0001 -0.7098 15891TIP3 H2 9183 9.105 2.015 1.073 0.0934 0.9519 0.9408 15892TIP3 OH2 9184 7.268 7.293 9.257 0.0509 0.7603 0.4382 15892TIP3 H1 9185 7.175 7.313 9.271 0.1639 1.7516 -0.1469 15892TIP3 H2 9186 7.295 7.351 9.186 1.0142 0.1601 0.2911 15893TIP3 OH2 9187 7.598 4.237 1.415 -0.4792 -0.6070 0.4990 15893TIP3 H1 9188 7.539 4.312 1.408 -0.5134 -0.6274 0.5662 15893TIP3 H2 9189 7.614 4.210 1.325 -0.9105 -0.8632 0.4937 15894TIP3 OH2 9190 9.800 6.610 1.183 0.4250 0.6335 -0.1280 15894TIP3 H1 9191 9.821 6.526 1.143 1.7197 0.5484 0.6653 15894TIP3 H2 9192 9.865 6.621 1.253 -0.3587 1.8149 0.4655 15895TIP3 OH2 9193 2.962 4.822 0.645 -0.2787 0.6811 0.3247 15895TIP3 H1 9194 2.981 4.859 0.559 -0.8367 -0.0368 -0.1174 15895TIP3 H2 9195 3.047 4.820 0.689 -0.0171 1.2157 -0.1427 15896TIP3 OH2 9196 4.924 1.288 9.055 0.3778 -0.4451 -0.1748 15896TIP3 H1 9197 4.929 1.382 9.068 -0.8421 -0.4835 0.6808 15896TIP3 H2 9198 4.943 1.251 9.141 -0.4445 -0.9359 -0.1978 15897TIP3 OH2 9199 11.434 0.804 1.684 0.3198 -0.2765 0.5787 15897TIP3 H1 9200 11.396 0.774 1.767 -0.7818 -0.9626 -0.1428 15897TIP3 H2 9201 11.367 0.783 1.619 1.1455 0.3039 -0.4788 15898TIP3 OH2 9202 10.280 4.549 10.728 -0.1698 -0.2145 0.0877 15898TIP3 H1 9203 10.210 4.615 10.730 -0.1324 -0.1890 0.4438 15898TIP3 H2 9204 10.257 4.494 10.653 -0.1764 0.2298 -0.2482 15899TIP3 OH2 9205 9.825 11.242 4.120 0.5605 -0.3466 -0.7302 15899TIP3 H1 9206 9.872 11.167 4.156 1.6393 0.5479 -0.1964 15899TIP3 H2 9207 9.758 11.204 4.064 -0.4387 -1.7771 1.3205 15900TIP3 OH2 9208 0.602 5.498 9.223 0.4309 0.2003 -0.3204 15900TIP3 H1 9209 0.685 5.484 9.179 -0.2170 -1.4489 -1.1115 15900TIP3 H2 9210 0.593 5.593 9.229 2.5353 0.4110 0.1694 15901TIP3 OH2 9211 0.968 4.418 8.257 -0.1756 0.1650 0.0321 15901TIP3 H1 9212 1.051 4.412 8.209 -1.6374 1.2652 -2.9258 15901TIP3 H2 9213 0.949 4.328 8.283 0.6887 -0.5675 -1.6514 15902TIP3 OH2 9214 5.922 6.399 3.126 0.1866 -1.0521 0.3130 15902TIP3 H1 9215 5.958 6.320 3.167 1.8329 0.5153 2.1123 15902TIP3 H2 9216 5.975 6.413 3.048 0.6152 -1.1552 0.5824 15903TIP3 OH2 9217 10.488 7.860 10.306 0.1881 0.5059 0.4101 15903TIP3 H1 9218 10.490 7.938 10.252 3.3007 -0.9703 -1.8840 15903TIP3 H2 9219 10.438 7.796 10.255 -0.8710 0.4290 1.4925 15904TIP3 OH2 9220 4.790 5.907 0.847 -0.2658 -0.1060 0.2789 15904TIP3 H1 9221 4.706 5.911 0.893 -0.8205 -0.4075 -0.6755 15904TIP3 H2 9222 4.792 5.987 0.795 0.9947 0.9415 1.8445 15905TIP3 OH2 9223 0.633 8.684 7.788 -0.1319 -0.6229 0.3846 15905TIP3 H1 9224 0.543 8.711 7.771 0.3013 1.7725 1.4260 15905TIP3 H2 9225 0.634 8.660 7.881 0.5172 0.6149 0.7257 15906TIP3 OH2 9226 10.154 4.052 0.266 -0.0791 -0.0602 -0.5340 15906TIP3 H1 9227 10.142 4.031 0.174 -0.8140 0.1310 -0.4851 15906TIP3 H2 9228 10.213 3.984 0.298 -2.5692 -2.2961 -0.3164 15907TIP3 OH2 9229 5.411 10.679 10.381 0.7076 -0.2578 0.0375 15907TIP3 H1 9230 5.335 10.620 10.387 1.2838 -0.9254 1.1767 15907TIP3 H2 9231 5.402 10.721 10.295 0.3388 -2.1151 -0.8993 15908TIP3 OH2 9232 5.027 3.260 2.404 -0.1317 0.3715 0.0856 15908TIP3 H1 9233 4.986 3.321 2.343 -0.2508 -0.3761 -0.5906 15908TIP3 H2 9234 5.073 3.316 2.466 -0.1187 1.1491 -0.6111 15909TIP3 OH2 9235 9.710 6.004 9.936 0.7041 0.4068 0.7881 15909TIP3 H1 9236 9.805 6.014 9.934 0.5214 3.0566 1.0477 15909TIP3 H2 9237 9.678 6.067 9.871 -0.9063 0.0385 1.1737 15910TIP3 OH2 9238 3.543 2.401 8.584 0.2486 0.2780 -0.7239 15910TIP3 H1 9239 3.466 2.425 8.635 -0.2492 0.6488 -1.6333 15910TIP3 H2 9240 3.594 2.345 8.643 -0.6257 0.1719 -0.0478 15911TIP3 OH2 9241 1.344 4.964 10.879 0.7824 -0.4194 -0.2733 15911TIP3 H1 9242 1.338 4.954 10.784 0.2333 1.2670 -0.4466 15911TIP3 H2 9243 1.421 5.019 10.892 0.2910 0.1752 0.1812 15912TIP3 OH2 9244 10.173 2.127 8.805 0.1782 0.2173 0.1746 15912TIP3 H1 9245 10.138 2.049 8.847 -0.2404 0.0618 -0.4567 15912TIP3 H2 9246 10.158 2.197 8.868 -0.7332 0.0453 0.1502 15913TIP3 OH2 9247 1.178 11.386 8.687 0.2925 -0.4513 0.4640 15913TIP3 H1 9248 1.215 11.474 8.691 -0.1527 -0.2563 0.3607 15913TIP3 H2 9249 1.228 11.335 8.751 0.2850 -0.0205 0.8156 15914TIP3 OH2 9250 2.899 2.088 3.287 0.5422 -0.7064 -0.1526 15914TIP3 H1 9251 2.974 2.093 3.227 0.8471 0.2068 0.2951 15914TIP3 H2 9252 2.823 2.108 3.232 0.7558 -0.4613 -0.3579 15915TIP3 OH2 9253 7.460 5.817 1.752 0.3160 -0.1052 0.0729 15915TIP3 H1 9254 7.488 5.778 1.669 1.5533 -0.4924 0.6443 15915TIP3 H2 9255 7.442 5.743 1.809 0.6008 0.1477 0.5024 15916TIP3 OH2 9256 6.696 8.334 0.482 0.0733 0.0544 -0.6922 15916TIP3 H1 9257 6.727 8.248 0.453 -0.6462 -0.5582 0.2807 15916TIP3 H2 9258 6.775 8.379 0.511 0.4365 -0.3444 -1.0513 15917TIP3 OH2 9259 10.783 6.082 0.132 -0.1953 -0.4611 0.2275 15917TIP3 H1 9260 10.702 6.129 0.152 0.3876 0.5521 0.2384 15917TIP3 H2 9261 10.810 6.045 0.216 -0.4566 -0.5036 0.2947 15918TIP3 OH2 9262 6.844 8.333 2.947 -0.3346 0.0205 0.0173 15918TIP3 H1 9263 6.858 8.424 2.922 -1.5329 -0.3912 -2.4742 15918TIP3 H2 9264 6.783 8.338 3.020 -1.8194 1.2467 -1.2078 15919TIP3 OH2 9265 4.278 4.490 4.046 -0.0990 -0.1794 -0.0998 15919TIP3 H1 9266 4.255 4.567 4.097 -0.3099 -0.2511 -0.0830 15919TIP3 H2 9267 4.198 4.436 4.046 0.0091 -0.3428 -0.2074 15920TIP3 OH2 9268 3.489 5.782 9.494 -0.3027 1.0724 0.1935 15920TIP3 H1 9269 3.519 5.867 9.527 1.1213 0.4921 0.4461 15920TIP3 H2 9270 3.551 5.719 9.529 0.3644 0.2249 -2.2830 15921TIP3 OH2 9271 6.693 3.864 1.607 0.2515 -0.1193 0.1893 15921TIP3 H1 9272 6.605 3.829 1.602 0.9877 -2.3260 1.4223 15921TIP3 H2 9273 6.748 3.798 1.564 1.4005 0.8309 0.1342 15922TIP3 OH2 9274 7.770 1.260 2.825 0.5449 -0.1671 -0.5121 15922TIP3 H1 9275 7.722 1.341 2.844 2.1287 0.6968 -0.0561 15922TIP3 H2 9276 7.721 1.220 2.753 -0.5683 0.9174 -0.3917 15923TIP3 OH2 9277 8.407 11.804 8.613 -0.1982 -0.0645 -0.0672 15923TIP3 H1 9278 8.480 11.789 8.553 -0.2850 -1.5671 0.1738 15923TIP3 H2 9279 8.330 11.776 8.564 -0.4152 -0.1037 0.2941 15924TIP3 OH2 9280 1.409 7.566 11.030 -0.3467 -0.1029 -0.3912 15924TIP3 H1 9281 1.316 7.559 11.050 -0.4057 2.1081 0.3454 15924TIP3 H2 9282 1.431 7.656 11.050 2.0207 -0.6217 -0.3827 15925TIP3 OH2 9283 1.330 3.234 9.044 -0.1902 -0.1582 -0.1632 15925TIP3 H1 9284 1.328 3.139 9.031 -0.6954 -0.0591 -0.8837 15925TIP3 H2 9285 1.357 3.245 9.135 0.1913 -0.9833 -0.1671 15926TIP3 OH2 9286 2.885 3.101 9.464 -0.1981 -0.1116 0.5468 15926TIP3 H1 9287 2.895 3.068 9.554 -1.7502 -1.3252 0.3132 15926TIP3 H2 9288 2.965 3.074 9.420 -0.4174 -1.5884 0.9800 15927TIP3 OH2 9289 11.774 5.230 9.120 -0.2324 -0.1953 0.0042 15927TIP3 H1 9290 11.733 5.240 9.206 -1.1254 0.0056 -0.4314 15927TIP3 H2 9291 11.717 5.278 9.061 0.4708 -0.1810 -0.6832 15928TIP3 OH2 9292 2.682 1.304 9.600 -0.0936 -0.3126 -0.1202 15928TIP3 H1 9293 2.657 1.353 9.521 -0.3671 0.8581 0.6731 15928TIP3 H2 9294 2.708 1.218 9.567 0.1727 0.2803 -1.5322 15929TIP3 OH2 9295 9.655 3.671 0.539 -0.1320 -0.2348 -0.4644 15929TIP3 H1 9296 9.580 3.622 0.506 -0.4696 -0.6783 0.8766 15929TIP3 H2 9297 9.666 3.639 0.629 1.2182 0.3430 -0.4111 15930TIP3 OH2 9298 9.043 6.465 0.797 0.2485 -0.0874 -0.5147 15930TIP3 H1 9299 9.129 6.503 0.779 0.0148 0.9355 0.3869 15930TIP3 H2 9300 8.982 6.536 0.780 -0.2267 -0.1149 0.9687 15931TIP3 OH2 9301 6.938 10.570 7.433 0.7408 0.2178 -0.5186 15931TIP3 H1 9302 6.946 10.660 7.401 0.8299 -0.4617 -2.5809 15931TIP3 H2 9303 6.928 10.518 7.354 -0.4624 -1.4900 0.6976 15932TIP3 OH2 9304 8.559 5.424 9.458 0.0924 0.7705 -0.6821 15932TIP3 H1 9305 8.518 5.420 9.371 -1.0133 0.0385 -0.1509 15932TIP3 H2 9306 8.502 5.372 9.514 0.5744 1.5540 0.5864 15933TIP3 OH2 9307 3.000 7.236 10.272 0.1911 -0.1063 -0.3744 15933TIP3 H1 9308 2.972 7.258 10.360 1.5151 -2.6444 0.7790 15933TIP3 H2 9309 3.091 7.264 10.267 -0.0122 0.4735 -1.1411 15934TIP3 OH2 9310 5.474 11.971 1.426 -0.3108 0.0501 -0.0291 15934TIP3 H1 9311 5.558 11.961 1.381 -0.6222 0.8418 -0.8385 15934TIP3 H2 9312 5.408 11.961 1.357 -0.8102 1.1543 0.2518 15935TIP3 OH2 9313 8.442 11.518 0.897 -0.0960 -0.0353 -0.1907 15935TIP3 H1 9314 8.519 11.461 0.897 0.3780 0.5844 -0.8271 15935TIP3 H2 9315 8.440 11.556 0.809 -1.6543 -0.7242 -0.4943 15936TIP3 OH2 9316 9.406 3.295 7.814 -0.1959 -0.0837 0.7798 15936TIP3 H1 9317 9.480 3.266 7.868 0.1254 2.1022 1.6191 15936TIP3 H2 9318 9.446 3.349 7.745 -0.9463 0.8443 1.0460 15937TIP3 OH2 9319 7.318 2.726 2.660 0.0939 -0.0630 -0.3145 15937TIP3 H1 9320 7.397 2.756 2.616 -0.3530 0.2865 -0.8970 15937TIP3 H2 9321 7.256 2.799 2.651 -0.4378 -0.5013 -0.2491 15938TIP3 OH2 9322 6.307 6.031 3.199 -0.3289 -0.2172 0.5521 15938TIP3 H1 9323 6.398 6.002 3.196 0.1712 1.0564 -3.8576 15938TIP3 H2 9324 6.260 5.969 3.143 -1.5062 0.8813 0.2701 15939TIP3 OH2 9325 9.095 3.127 1.830 0.4011 0.2387 0.4637 15939TIP3 H1 9326 9.153 3.101 1.759 -0.5948 1.6599 -0.9293 15939TIP3 H2 9327 9.010 3.089 1.807 0.0352 0.8225 0.8220 15940TIP3 OH2 9328 10.653 8.633 10.811 0.1989 0.0787 0.0953 15940TIP3 H1 9329 10.720 8.689 10.773 0.6541 0.1146 0.9399 15940TIP3 H2 9330 10.647 8.559 10.750 -0.4897 1.0662 -1.0910 15941TIP3 OH2 9331 5.580 10.349 1.425 -0.0771 0.7330 0.3125 15941TIP3 H1 9332 5.628 10.329 1.345 -0.2001 -0.5826 0.5519 15941TIP3 H2 9333 5.511 10.283 1.429 -0.1768 0.8809 1.4206 15942TIP3 OH2 9334 7.565 9.120 1.460 0.3903 0.0162 -0.1449 15942TIP3 H1 9335 7.494 9.111 1.397 -0.4381 -0.5535 0.8400 15942TIP3 H2 9336 7.624 9.047 1.442 0.1812 -0.1138 -0.2949 15943TIP3 OH2 9337 0.518 0.841 0.794 -0.2281 -0.1780 -0.3166 15943TIP3 H1 9338 0.604 0.856 0.753 0.7628 -2.0383 0.9237 15943TIP3 H2 9339 0.466 0.799 0.726 -0.3039 1.2685 -1.1881 15944TIP3 OH2 9340 11.237 8.474 9.582 0.0689 0.3358 0.0159 15944TIP3 H1 9341 11.213 8.556 9.538 -0.6578 -0.1216 -0.4652 15944TIP3 H2 9342 11.218 8.490 9.674 0.4122 0.8726 0.0046 15945TIP3 OH2 9343 4.420 6.262 1.925 -0.6967 0.1043 -0.1200 15945TIP3 H1 9344 4.503 6.299 1.895 -0.3563 0.7309 1.4496 15945TIP3 H2 9345 4.399 6.194 1.861 0.2069 0.9977 -1.4230 15946TIP3 OH2 9346 9.808 1.973 2.820 0.1145 -0.2957 0.2846 15946TIP3 H1 9347 9.822 1.988 2.913 0.2563 -0.7517 0.3388 15946TIP3 H2 9348 9.724 1.926 2.816 0.6055 -1.2008 0.2669 15947TIP3 OH2 9349 2.780 1.463 0.177 -0.0967 0.2434 -0.1981 15947TIP3 H1 9350 2.771 1.465 0.082 2.0096 0.4029 -0.4421 15947TIP3 H2 9351 2.832 1.541 0.198 1.2937 -0.9126 0.8395 15948TIP3 OH2 9352 8.623 4.860 3.001 0.0813 0.5525 0.2451 15948TIP3 H1 9353 8.680 4.879 2.926 0.4916 -1.4059 0.0208 15948TIP3 H2 9354 8.534 4.878 2.968 0.3312 0.6111 -0.4065 15949TIP3 OH2 9355 7.251 8.566 10.036 0.1144 -0.6566 0.5985 15949TIP3 H1 9356 7.288 8.558 9.948 -1.8140 1.1293 -0.4638 15949TIP3 H2 9357 7.321 8.537 10.094 2.3992 0.5576 -1.3743 15950TIP3 OH2 9358 7.929 1.307 10.614 -0.3813 -0.4709 -1.2452 15950TIP3 H1 9359 7.908 1.231 10.668 -1.2180 0.9024 0.4532 15950TIP3 H2 9360 7.977 1.365 10.672 0.5886 0.1763 -2.6275 15951TIP3 OH2 9361 8.530 0.365 4.528 -0.2214 -0.4966 0.3006 15951TIP3 H1 9362 8.621 0.360 4.499 -0.0633 -0.7544 0.8184 15951TIP3 H2 9363 8.514 0.281 4.570 -0.6978 -0.4463 0.2196 15952TIP3 OH2 9364 7.719 4.561 10.414 0.5022 -0.4246 0.2833 15952TIP3 H1 9365 7.624 4.550 10.403 0.3620 -0.9330 1.7086 15952TIP3 H2 9366 7.757 4.484 10.373 0.3010 -0.2291 -0.2768 15953TIP3 OH2 9367 1.703 5.390 9.324 0.2408 0.0845 -0.1547 15953TIP3 H1 9368 1.651 5.314 9.295 1.9861 -0.3344 -2.5357 15953TIP3 H2 9369 1.760 5.356 9.393 -0.1272 -0.3505 -0.0631 15954TIP3 OH2 9370 12.048 4.850 2.983 0.6612 -0.3395 -0.1068 15954TIP3 H1 9371 12.140 4.871 2.966 -0.0065 0.8590 -2.7896 15954TIP3 H2 9372 12.047 4.755 2.992 2.1067 -0.4138 -0.4392 15955TIP3 OH2 9373 7.949 5.185 0.616 0.7119 0.0478 0.4824 15955TIP3 H1 9374 7.950 5.135 0.534 -1.9822 0.1529 0.2706 15955TIP3 H2 9375 7.905 5.267 0.593 -0.1985 0.0305 2.0101 15956TIP3 OH2 9376 9.406 1.475 1.885 0.0598 -0.1201 -0.5607 15956TIP3 H1 9377 9.431 1.450 1.796 -1.3200 0.8138 -1.2604 15956TIP3 H2 9378 9.425 1.398 1.938 -0.9631 -1.4717 -2.0420 15957TIP3 OH2 9379 9.749 10.547 1.660 -0.2801 0.1252 -0.3566 15957TIP3 H1 9380 9.831 10.530 1.707 1.0363 3.0820 -1.3244 15957TIP3 H2 9381 9.680 10.523 1.722 1.2671 -2.0340 0.6538 15958TIP3 OH2 9382 10.875 11.623 8.000 -0.5154 0.1952 0.2367 15958TIP3 H1 9383 10.872 11.656 8.090 1.7943 -2.3476 1.3997 15958TIP3 H2 9384 10.829 11.539 8.004 0.2767 -0.3065 -0.7587 15959TIP3 OH2 9385 1.265 8.904 8.324 -0.2039 -0.2586 0.4492 15959TIP3 H1 9386 1.236 8.962 8.253 -0.2705 -1.2464 -0.3573 15959TIP3 H2 9387 1.266 8.960 8.401 -1.3546 0.5404 -0.0776 15960TIP3 OH2 9388 12.142 1.444 0.559 0.1763 -0.1785 0.3593 15960TIP3 H1 9389 12.106 1.365 0.520 1.0914 -0.5287 0.2055 15960TIP3 H2 9390 0.027 1.413 0.632 0.0501 0.3399 0.6775 15961TIP3 OH2 9391 12.090 11.086 9.922 0.2155 0.3263 0.8503 15961TIP3 H1 9392 12.081 11.173 9.960 -1.2199 0.0125 1.2758 15961TIP3 H2 9393 12.148 11.098 9.847 0.2570 1.5847 1.0737 15962TIP3 OH2 9394 9.122 2.769 3.518 -0.0289 0.3660 0.0212 15962TIP3 H1 9395 9.172 2.715 3.579 0.2378 0.4724 -0.0974 15962TIP3 H2 9396 9.144 2.859 3.543 0.5620 0.4055 -0.6162 15963TIP3 OH2 9397 1.686 9.241 10.517 0.3090 0.1762 -0.2154 15963TIP3 H1 9398 1.706 9.265 10.426 -0.1640 0.1345 -0.3342 15963TIP3 H2 9399 1.762 9.270 10.567 0.3100 0.7462 -0.5417 15964TIP3 OH2 9400 0.527 9.822 1.395 0.4746 -0.5298 -0.3241 15964TIP3 H1 9401 0.444 9.794 1.434 0.3846 0.7451 0.4415 15964TIP3 H2 9402 0.593 9.801 1.460 0.6397 -0.6634 -0.5333 15965TIP3 OH2 9403 9.871 0.816 8.843 -0.1486 0.6910 0.3322 15965TIP3 H1 9404 9.849 0.888 8.902 1.2209 0.6081 1.0008 15965TIP3 H2 9405 9.794 0.760 8.842 -0.5524 1.2152 1.2738 15966TIP3 OH2 9406 1.905 9.162 2.977 -0.4219 0.1682 -0.0221 15966TIP3 H1 9407 1.868 9.113 3.050 -0.5056 -2.0004 -1.4346 15966TIP3 H2 9408 1.984 9.203 3.014 -0.4007 -0.9472 1.2507 15967TIP3 OH2 9409 10.547 7.651 8.278 -0.3136 0.2483 0.2843 15967TIP3 H1 9410 10.571 7.715 8.211 -0.2170 2.0428 1.9368 15967TIP3 H2 9411 10.626 7.598 8.291 -0.9004 -1.4336 -2.2960 15968TIP3 OH2 9412 4.037 3.639 2.422 -0.2180 -0.0978 0.3578 15968TIP3 H1 9413 3.975 3.575 2.456 -0.9800 0.9545 1.0248 15968TIP3 H2 9414 4.070 3.684 2.500 -0.4160 0.9492 -0.1408 15969TIP3 OH2 9415 8.530 11.094 9.648 0.0075 0.1363 -0.6000 15969TIP3 H1 9416 8.539 11.041 9.569 0.2015 -0.9538 0.1304 15969TIP3 H2 9417 8.612 11.080 9.695 -0.9323 -0.9202 0.7855 15970TIP3 OH2 9418 10.885 2.928 1.688 0.1226 0.7667 0.4845 15970TIP3 H1 9419 10.847 2.875 1.759 1.5041 0.4273 1.0140 15970TIP3 H2 9420 10.827 3.003 1.680 -1.6662 -0.6006 0.0039 15971TIP3 OH2 9421 4.763 2.064 10.954 -0.1888 0.2580 0.0205 15971TIP3 H1 9422 4.761 2.000 10.883 0.4514 -2.1461 2.0232 15971TIP3 H2 9423 4.672 2.072 10.981 -0.0684 -1.6169 1.1792 15972TIP3 OH2 9424 11.384 4.025 8.702 0.2702 0.0751 -0.5442 15972TIP3 H1 9425 11.459 4.080 8.678 2.7730 -2.5112 0.5796 15972TIP3 H2 9426 11.310 4.061 8.654 2.2293 2.8012 -1.7776 15973TIP3 OH2 9427 6.780 5.015 1.697 -0.1007 -0.1029 0.4266 15973TIP3 H1 9428 6.868 5.047 1.679 -0.8415 1.6749 -0.1895 15973TIP3 H2 9429 6.793 4.940 1.756 1.8720 -0.7093 -0.7058 15974TIP3 OH2 9430 4.932 7.219 1.029 -0.0870 0.4393 0.0761 15974TIP3 H1 9431 4.966 7.242 1.115 1.3507 -1.0232 -0.0384 15974TIP3 H2 9432 4.909 7.302 0.988 0.4612 1.2512 1.3807 15975TIP3 OH2 9433 1.222 2.460 10.219 0.0903 0.2270 -0.1761 15975TIP3 H1 9434 1.245 2.540 10.266 -0.6031 -0.3014 1.1254 15975TIP3 H2 9435 1.171 2.409 10.282 -1.6597 -0.1455 -1.8003 15976TIP3 OH2 9436 10.625 1.630 7.919 0.1302 0.2568 -0.0875 15976TIP3 H1 9437 10.719 1.617 7.933 -0.1081 -1.8316 0.0137 15976TIP3 H2 9438 10.617 1.649 7.826 0.7688 2.3165 0.2365 15977TIP3 OH2 9439 10.337 6.518 0.602 -0.6413 -0.6691 -0.1669 15977TIP3 H1 9440 10.327 6.546 0.511 0.0288 1.3109 0.3171 15977TIP3 H2 9441 10.254 6.475 0.623 -1.1656 -0.3112 -1.4200 15978TIP3 OH2 9442 2.405 7.804 1.867 0.2968 -0.1033 -0.4243 15978TIP3 H1 9443 2.359 7.720 1.875 -0.3749 0.3541 0.7505 15978TIP3 H2 9444 2.401 7.842 1.955 1.4233 0.7400 -0.7210 15979TIP3 OH2 9445 0.064 10.846 10.268 0.0239 -0.3768 0.0658 15979TIP3 H1 9446 0.062 10.918 10.330 0.3316 -1.3394 1.2311 15979TIP3 H2 9447 0.133 10.869 10.206 0.1103 0.3304 0.4209 15980TIP3 OH2 9448 9.860 7.171 2.017 0.6588 0.5394 -0.0330 15980TIP3 H1 9449 9.952 7.195 2.021 0.8170 -0.0735 0.1101 15980TIP3 H2 9450 9.825 7.196 2.102 0.4444 1.7382 -0.4638 15981TIP3 OH2 9451 4.173 1.293 2.840 -0.6221 0.0687 0.4730 15981TIP3 H1 9452 4.239 1.228 2.864 -0.4930 0.4262 1.1108 15981TIP3 H2 9453 4.209 1.336 2.762 -2.1745 -2.7950 -2.0376 15982TIP3 OH2 9454 7.728 1.274 0.439 -0.3963 -0.5945 -0.2473 15982TIP3 H1 9455 7.653 1.228 0.476 -0.5057 0.2494 0.6276 15982TIP3 H2 9456 7.709 1.367 0.454 -0.5860 -0.1739 -2.7250 15983TIP3 OH2 9457 0.282 5.532 0.741 -0.4602 0.0571 -0.2388 15983TIP3 H1 9458 0.256 5.465 0.804 -2.2170 2.0554 1.3029 15983TIP3 H2 9459 0.340 5.590 0.791 0.1662 0.3022 -1.2281 15984TIP3 OH2 9460 11.357 8.459 1.996 0.2567 -0.8400 0.4033 15984TIP3 H1 9461 11.408 8.413 1.929 0.7235 0.4605 -0.1592 15984TIP3 H2 9462 11.270 8.420 1.991 0.3316 -0.8870 -0.8435 15985TIP3 OH2 9463 5.885 1.267 1.785 0.2361 -0.4557 -0.2203 15985TIP3 H1 9464 5.903 1.177 1.810 -0.2642 -0.0566 1.7264 15985TIP3 H2 9465 5.791 1.269 1.766 0.1711 -0.2836 0.1016 15986TIP3 OH2 9466 5.576 6.657 7.995 0.3399 0.2712 -0.2628 15986TIP3 H1 9467 5.668 6.645 7.973 0.3215 0.9263 -0.7464 15986TIP3 H2 9468 5.557 6.588 8.059 1.0960 -0.0214 -0.3411 15987TIP3 OH2 9469 0.933 8.736 9.009 -0.7147 -0.3903 -0.1941 15987TIP3 H1 9470 1.021 8.708 8.985 0.4343 2.4487 0.3251 15987TIP3 H2 9471 0.899 8.666 9.064 1.0963 -1.6805 -0.6396 15988TIP3 OH2 9472 5.147 6.456 7.682 0.3738 -0.2836 0.3400 15988TIP3 H1 9473 5.115 6.544 7.663 0.1522 0.0381 2.0825 15988TIP3 H2 9474 5.123 6.404 7.605 0.2551 1.0994 -0.5856 15989TIP3 OH2 9475 2.342 9.816 3.412 0.1258 0.0362 -1.2468 15989TIP3 H1 9476 2.274 9.784 3.471 1.0403 0.0585 -0.1547 15989TIP3 H2 9477 2.309 9.900 3.380 0.4201 0.9139 0.6765 15990TIP3 OH2 9478 5.103 8.074 1.668 -0.0325 0.1236 0.1938 15990TIP3 H1 9479 5.182 8.042 1.624 0.0023 -0.6660 0.7832 15990TIP3 H2 9480 5.101 8.168 1.651 0.7003 0.0465 -0.3474 15991TIP3 OH2 9481 6.999 4.975 1.397 -0.1524 -0.1399 -0.3702 15991TIP3 H1 9482 6.965 5.041 1.337 -0.0384 -0.3810 -0.7032 15991TIP3 H2 9483 6.921 4.939 1.440 -0.1640 0.7336 0.3712 15992TIP3 OH2 9484 10.116 1.617 10.578 0.2513 -0.8642 0.0722 15992TIP3 H1 9485 10.088 1.705 10.554 1.6137 -0.1079 1.1437 15992TIP3 H2 9486 10.046 1.560 10.544 -0.3293 0.5411 -1.2167 15993TIP3 OH2 9487 2.189 6.510 0.261 0.0822 0.3539 0.5304 15993TIP3 H1 9488 2.172 6.436 0.320 -0.2001 1.0415 1.3350 15993TIP3 H2 9489 2.240 6.572 0.315 0.7874 0.5125 -0.3010 15994TIP3 OH2 9490 4.613 5.266 9.353 -0.4007 -1.1599 0.0129 15994TIP3 H1 9491 4.614 5.174 9.325 -0.3649 -0.4190 -2.5766 15994TIP3 H2 9492 4.566 5.312 9.284 1.4271 1.0971 0.1728 15995TIP3 OH2 9493 11.744 6.185 7.711 -0.0337 -0.5100 -0.3500 15995TIP3 H1 9494 11.810 6.255 7.712 1.4329 -1.8353 1.0875 15995TIP3 H2 9495 11.703 6.193 7.625 0.9831 1.3002 -0.7248 15996TIP3 OH2 9496 8.810 2.618 9.454 0.5854 0.3016 -0.4138 15996TIP3 H1 9497 8.868 2.691 9.434 0.3745 0.1106 -1.8360 15996TIP3 H2 9498 8.764 2.600 9.372 -1.4937 0.4457 0.6529 15997TIP3 OH2 9499 3.152 6.293 2.012 0.2282 -0.3446 0.6138 15997TIP3 H1 9500 3.128 6.369 1.959 -1.0980 -0.2037 1.3757 15997TIP3 H2 9501 3.235 6.319 2.053 0.3546 0.2498 0.0066 15998TIP3 OH2 9502 0.784 3.438 3.012 0.0718 -0.0228 -0.4035 15998TIP3 H1 9503 0.812 3.462 3.100 1.1914 -1.0510 -0.4609 15998TIP3 H2 9504 0.801 3.344 3.005 -0.9767 -0.1650 -1.3658 15999TIP3 OH2 9505 6.504 2.348 10.688 0.2164 -0.2101 -0.1916 15999TIP3 H1 9506 6.422 2.309 10.718 0.5136 -1.0364 -0.4366 15999TIP3 H2 9507 6.492 2.442 10.703 -1.2395 -0.1806 -1.3368 16000TIP3 OH2 9508 8.136 5.005 0.712 0.0858 0.0431 0.0609 16000TIP3 H1 9509 8.194 5.050 0.774 0.1005 2.1090 -1.3567 16000TIP3 H2 9510 8.067 5.069 0.694 -1.2922 -1.4501 -0.1831 16001TIP3 OH2 9511 4.441 3.943 1.428 -0.6067 -0.3840 -0.5316 16001TIP3 H1 9512 4.528 3.974 1.401 -0.5029 -0.2757 -0.0928 16001TIP3 H2 9513 4.444 3.848 1.414 -0.0247 -0.5361 0.5146 16002TIP3 OH2 9514 5.667 2.889 3.411 0.4960 0.8779 -0.4151 16002TIP3 H1 9515 5.625 2.963 3.366 -1.3781 -0.6183 -1.2341 16002TIP3 H2 9516 5.657 2.910 3.504 0.4317 1.8791 -0.6307 16003TIP3 OH2 9517 1.228 0.747 8.145 -0.6694 0.3444 0.8091 16003TIP3 H1 9518 1.180 0.716 8.222 -0.4612 0.3698 0.9492 16003TIP3 H2 9519 1.320 0.737 8.168 -0.5900 -0.9422 0.0540 16004TIP3 OH2 9520 5.181 3.552 10.289 -0.0885 -0.1530 -0.2027 16004TIP3 H1 9521 5.196 3.618 10.357 0.8722 -1.1651 0.5914 16004TIP3 H2 9522 5.258 3.557 10.233 -1.2422 1.2456 -1.7488 16005TIP3 OH2 9523 7.964 6.085 0.298 -0.3123 0.6398 0.4816 16005TIP3 H1 9524 8.000 6.170 0.322 -0.2169 0.5209 0.7594 16005TIP3 H2 9525 7.881 6.105 0.255 -0.3070 0.8703 0.5793 16006TIP3 OH2 9526 2.091 3.622 0.981 -0.3469 0.7977 0.4145 16006TIP3 H1 9527 2.168 3.571 0.954 1.0682 2.4933 1.0348 16006TIP3 H2 9528 2.121 3.671 1.058 -2.2220 1.1543 0.9638 16007TIP3 OH2 9529 4.488 0.948 2.926 -0.2364 -0.0270 -0.5240 16007TIP3 H1 9530 4.477 1.016 2.859 0.7116 -0.0762 -0.7359 16007TIP3 H2 9531 4.573 0.910 2.908 0.0664 -0.0017 0.7587 16008TIP3 OH2 9532 8.685 10.213 9.115 -0.2228 0.3576 -0.0011 16008TIP3 H1 9533 8.609 10.164 9.081 -1.6155 1.8375 0.8729 16008TIP3 H2 9534 8.737 10.146 9.160 -2.1885 -0.3607 1.3677 16009TIP3 OH2 9535 6.261 1.339 2.354 0.0330 -0.0974 -0.2899 16009TIP3 H1 9536 6.199 1.332 2.426 0.4827 -0.3708 0.0771 16009TIP3 H2 9537 6.208 1.327 2.275 -0.2499 -1.2471 0.0557 16010TIP3 OH2 9538 5.805 3.050 10.070 -0.6384 -0.4063 0.2033 16010TIP3 H1 9539 5.878 3.027 10.128 -1.1220 -1.5157 0.3990 16010TIP3 H2 9540 5.824 3.004 9.988 -0.6857 -0.0116 -0.0298 16011TIP3 OH2 9541 3.591 9.152 8.120 0.4266 0.1476 0.8730 16011TIP3 H1 9542 3.596 9.070 8.170 -0.3840 0.9660 2.3763 16011TIP3 H2 9543 3.576 9.219 8.187 2.9203 1.8141 -0.1202 16012TIP3 OH2 9544 4.069 8.698 10.931 0.6125 -0.2806 -0.5865 16012TIP3 H1 9545 4.154 8.703 10.976 -0.0256 1.6016 0.5420 16012TIP3 H2 9546 4.084 8.741 10.847 0.8072 0.0238 -0.4003 16013TIP3 OH2 9547 7.939 3.501 1.051 -0.2419 0.4741 0.9065 16013TIP3 H1 9548 7.877 3.486 1.122 -2.5693 -0.5495 -1.2175 16013TIP3 H2 9549 7.920 3.590 1.022 -1.5519 -0.2025 -0.4310 16014TIP3 OH2 9550 0.530 0.208 8.612 0.2434 -0.5836 -0.3729 16014TIP3 H1 9551 0.536 0.182 8.704 -1.1543 -1.5635 -0.5275 16014TIP3 H2 9552 0.441 0.239 8.601 1.0077 1.5712 -0.9343 16015TIP3 OH2 9553 2.804 0.238 8.083 0.1508 -0.1526 -0.1882 16015TIP3 H1 9554 2.834 0.191 8.005 -0.4300 0.4386 -0.7786 16015TIP3 H2 9555 2.735 0.182 8.119 -0.7759 0.3673 -1.0808 16016TIP3 OH2 9556 0.703 4.751 8.346 0.0856 0.0376 -0.2702 16016TIP3 H1 9557 0.630 4.794 8.390 1.0602 -0.7187 2.2429 16016TIP3 H2 9558 0.681 4.755 8.253 -3.0732 -0.0883 0.3779 16017TIP3 OH2 9559 9.089 4.378 0.293 -0.4191 -0.4550 0.1963 16017TIP3 H1 9560 9.127 4.364 0.206 -1.5970 1.4030 -0.6924 16017TIP3 H2 9561 9.106 4.470 0.312 -1.7097 -0.3773 1.1497 16018TIP3 OH2 9562 7.658 7.818 0.301 1.0784 -0.3868 -0.7743 16018TIP3 H1 9563 7.619 7.760 0.235 -3.2554 2.0262 -0.7694 16018TIP3 H2 9564 7.660 7.904 0.258 -2.4081 1.3952 2.0470 16019TIP3 OH2 9565 2.655 2.346 10.252 0.5713 -0.3068 0.0713 16019TIP3 H1 9566 2.605 2.284 10.306 -0.1832 1.5621 1.6360 16019TIP3 H2 9567 2.745 2.314 10.257 0.3136 -0.9007 1.4571 16020TIP3 OH2 9568 9.605 6.174 9.732 -0.1101 -0.0741 -0.1340 16020TIP3 H1 9569 9.526 6.132 9.697 -0.0402 0.5972 -1.1420 16020TIP3 H2 9570 9.573 6.232 9.801 -0.2813 -1.2226 0.7662 16021TIP3 OH2 9571 0.135 10.208 2.819 0.2354 0.1617 0.1354 16021TIP3 H1 9572 0.195 10.143 2.857 -0.0293 -0.0608 0.1673 16021TIP3 H2 9573 0.139 10.193 2.725 2.4150 1.9813 -0.1547 16022TIP3 OH2 9574 10.864 1.521 0.567 0.2426 0.2782 -0.0296 16022TIP3 H1 9575 10.775 1.545 0.542 -0.2782 -2.4693 -1.1881 16022TIP3 H2 9576 10.898 1.598 0.612 -2.1507 1.9887 -0.9483 16023TIP3 OH2 9577 7.692 4.879 8.736 0.1225 0.3556 -0.2059 16023TIP3 H1 9578 7.682 4.963 8.692 0.7568 1.1557 1.1026 16023TIP3 H2 9579 7.781 4.850 8.715 0.0183 0.1654 -0.3924 16024TIP3 OH2 9580 2.900 10.220 2.544 -0.0646 0.3966 0.1583 16024TIP3 H1 9581 2.832 10.187 2.602 -0.8346 -1.3273 -1.6157 16024TIP3 H2 9582 2.854 10.241 2.463 1.0311 2.4459 -0.0092 16025TIP3 OH2 9583 0.504 7.390 9.394 -0.3203 -0.5842 0.7317 16025TIP3 H1 9584 0.423 7.414 9.347 -0.3668 -1.4706 0.3451 16025TIP3 H2 9585 0.526 7.304 9.360 2.4205 0.7922 -1.4224 16026TIP3 OH2 9586 5.500 6.786 8.525 -0.1763 0.0108 0.0063 16026TIP3 H1 9587 5.515 6.729 8.601 1.9435 -0.1887 -0.5015 16026TIP3 H2 9588 5.485 6.873 8.563 0.9952 -0.0578 0.6905 16027TIP3 OH2 9589 8.935 4.986 2.906 0.2919 0.0836 -0.6364 16027TIP3 H1 9590 8.884 5.063 2.880 0.4343 -0.0984 -1.4777 16027TIP3 H2 9591 8.883 4.912 2.875 -0.7887 -0.2677 1.8057 16028TIP3 OH2 9592 5.407 11.931 2.688 0.3413 -0.3604 0.2111 16028TIP3 H1 9593 5.412 12.010 2.743 0.2621 -0.5347 0.4733 16028TIP3 H2 9594 5.323 11.891 2.713 0.2024 -0.3221 -0.2003 16029TIP3 OH2 9595 10.724 6.588 7.423 0.1080 -0.0215 0.3278 16029TIP3 H1 9596 10.742 6.510 7.475 3.7849 -0.4124 -1.2312 16029TIP3 H2 9597 10.699 6.554 7.337 0.1134 0.5587 0.0963 16030TIP3 OH2 9598 5.603 8.662 3.173 -0.8016 0.6969 0.2200 16030TIP3 H1 9599 5.655 8.670 3.093 -1.1054 0.2379 -0.0295 16030TIP3 H2 9600 5.630 8.737 3.226 -0.5702 0.9909 -0.2952 16031TIP3 OH2 9601 0.544 1.679 10.481 -0.1395 0.1475 0.3596 16031TIP3 H1 9602 0.465 1.712 10.524 0.1628 0.2208 0.8687 16031TIP3 H2 9603 0.590 1.630 10.549 -0.1956 -0.6743 -0.1798 16032TIP3 OH2 9604 6.404 10.455 2.081 0.6254 -0.4091 -0.1632 16032TIP3 H1 9605 6.347 10.513 2.030 1.4608 2.5220 1.9669 16032TIP3 H2 9606 6.477 10.435 2.022 -0.4212 -0.5553 -1.4457 16033TIP3 OH2 9607 10.527 10.200 1.688 0.3668 -0.0863 -0.1474 16033TIP3 H1 9608 10.511 10.213 1.595 1.0045 3.0749 0.0748 16033TIP3 H2 9609 10.602 10.255 1.708 2.2710 -3.0452 1.7244 16034TIP3 OH2 9610 1.751 7.164 8.897 0.4864 0.7106 -0.4258 16034TIP3 H1 9611 1.832 7.120 8.871 1.0411 1.5984 -0.2064 16034TIP3 H2 9612 1.773 7.257 8.899 -0.6897 1.0280 -0.9469 16035TIP3 OH2 9613 0.929 8.095 9.460 0.6445 -0.2863 0.4321 16035TIP3 H1 9614 1.003 8.141 9.498 -0.7664 2.5206 0.0744 16035TIP3 H2 9615 0.857 8.159 9.463 -2.5652 -3.5887 3.1209 16036TIP3 OH2 9616 10.430 0.490 7.737 -0.0498 0.1235 0.1851 16036TIP3 H1 9617 10.396 0.539 7.662 0.6340 0.0737 -0.1672 16036TIP3 H2 9618 10.362 0.425 7.756 -0.9645 1.1786 0.6528 16037TIP3 OH2 9619 9.279 6.677 10.557 0.1202 0.3000 0.1022 16037TIP3 H1 9620 9.300 6.632 10.475 0.8792 -0.3788 0.6584 16037TIP3 H2 9621 9.241 6.760 10.529 2.2116 0.9534 -0.9530 16038TIP3 OH2 9622 7.775 3.417 9.651 -0.6225 0.8201 -0.5089 16038TIP3 H1 9623 7.702 3.477 9.636 -0.9026 1.0017 1.3217 16038TIP3 H2 9624 7.746 3.361 9.723 0.1636 -0.6446 -1.2812 16039TIP3 OH2 9625 10.496 12.165 10.598 -0.4936 0.2460 -0.0576 16039TIP3 H1 9626 10.435 0.010 10.526 0.0605 0.5762 -0.4743 16039TIP3 H2 9627 10.475 0.066 10.661 1.4252 2.3157 -1.5656 16040TIP3 OH2 9628 2.354 8.948 2.096 0.5817 -0.2206 -0.2013 16040TIP3 H1 9629 2.373 8.931 2.188 2.0426 1.0716 -0.2216 16040TIP3 H2 9630 2.346 9.043 2.090 -1.5217 -0.3789 -1.0857 16041TIP3 OH2 9631 10.009 2.029 10.585 -0.0302 0.2753 -0.3989 16041TIP3 H1 9632 10.003 1.971 10.509 2.0428 -0.4693 -0.0626 16041TIP3 H2 9633 10.100 2.021 10.614 -0.4666 1.4387 1.4653 16042TIP3 OH2 9634 6.559 3.121 1.957 -0.2286 0.1633 0.3627 16042TIP3 H1 9635 6.486 3.059 1.959 1.2462 -1.7836 -1.5306 16042TIP3 H2 9636 6.637 3.066 1.948 1.3161 2.2515 0.2048 16043TIP3 OH2 9637 2.376 7.120 1.843 0.5293 -0.3162 0.0903 16043TIP3 H1 9638 2.423 7.200 1.816 0.4776 0.6428 2.6285 16043TIP3 H2 9639 2.354 7.135 1.935 -2.0889 -2.0513 -0.1626 16044TIP3 OH2 9640 1.806 2.648 9.225 -0.5607 0.0048 -0.1858 16044TIP3 H1 9641 1.887 2.600 9.243 0.3109 1.7701 0.8800 16044TIP3 H2 9642 1.813 2.728 9.277 -2.9468 0.2838 -0.1846 16045TIP3 OH2 9643 9.475 3.421 0.454 -0.1432 -0.1350 -0.3827 16045TIP3 H1 9644 9.545 3.367 0.417 0.1025 0.5005 -0.8607 16045TIP3 H2 9645 9.455 3.379 0.538 1.6074 0.2853 0.3149 16046TIP3 OH2 9646 9.747 11.403 0.353 -0.3178 -0.0798 -0.3126 16046TIP3 H1 9647 9.821 11.353 0.319 -0.5178 0.5267 -1.7139 16046TIP3 H2 9648 9.669 11.357 0.321 -0.5042 0.8285 -1.2628 16047TIP3 OH2 9649 11.781 2.933 1.597 0.0836 -0.3404 0.1135 16047TIP3 H1 9650 11.726 2.972 1.665 -2.5446 -1.3423 -1.2970 16047TIP3 H2 9651 11.821 3.008 1.553 -1.8707 0.5946 -0.1660 16048TIP3 OH2 9652 8.197 9.892 9.011 -0.2329 -0.2154 0.1720 16048TIP3 H1 9653 8.190 9.809 8.963 -0.3404 -0.6864 0.9835 16048TIP3 H2 9654 8.290 9.916 9.005 -0.2498 -0.2573 -0.2842 16049TIP3 OH2 9655 1.844 9.901 1.369 0.6185 0.4954 0.1806 16049TIP3 H1 9656 1.928 9.870 1.336 -0.1464 -2.6418 0.7855 16049TIP3 H2 9657 1.859 9.918 1.462 0.9012 1.3011 -0.0125 16050TIP3 OH2 9658 1.167 4.632 2.381 -0.4384 0.4846 0.2460 16050TIP3 H1 9659 1.079 4.641 2.418 0.2855 1.0000 1.9283 16050TIP3 H2 9660 1.221 4.693 2.432 0.5847 1.5051 -1.9212 16051TIP3 OH2 9661 8.968 6.554 8.785 -0.2719 0.0132 -0.2869 16051TIP3 H1 9662 8.910 6.626 8.761 -3.6625 -2.3012 0.2131 16051TIP3 H2 9663 8.977 6.560 8.880 -1.0610 -0.5488 -0.1733 16052TIP3 OH2 9664 6.290 5.227 0.285 0.4201 0.3089 0.5499 16052TIP3 H1 9665 6.304 5.187 0.199 0.3153 -0.3017 0.8094 16052TIP3 H2 9666 6.244 5.308 0.267 0.4544 0.2118 0.0206 16053TIP3 OH2 9667 11.016 9.326 9.993 0.0743 -0.0714 -0.0576 16053TIP3 H1 9668 11.112 9.324 9.986 0.0374 -2.9661 -0.7978 16053TIP3 H2 9669 10.986 9.354 9.907 0.2017 0.5755 0.0956 16054TIP3 OH2 9670 9.105 6.560 10.001 0.0842 0.2953 0.1298 16054TIP3 H1 9671 9.099 6.551 10.096 -0.5287 -1.6154 -0.0541 16054TIP3 H2 9672 9.177 6.503 9.976 -1.0793 -0.8504 -0.7227 16055TIP3 OH2 9673 2.240 2.328 8.778 -0.3399 -0.1703 0.4950 16055TIP3 H1 9674 2.187 2.404 8.755 -0.9113 -0.3518 1.1761 16055TIP3 H2 9675 2.195 2.254 8.736 -0.9717 -0.4008 1.5218 16056TIP3 OH2 9676 0.597 7.144 0.813 -0.2566 -0.3295 0.2283 16056TIP3 H1 9677 0.568 7.201 0.742 -0.2385 1.9111 1.8903 16056TIP3 H2 9678 0.692 7.145 0.808 -0.2069 0.7861 0.9084 16057TIP3 OH2 9679 4.688 7.481 1.028 0.1761 -0.3240 -0.2860 16057TIP3 H1 9680 4.675 7.405 1.085 -0.6774 -0.0452 -0.0831 16057TIP3 H2 9681 4.661 7.451 0.941 0.5303 -0.4631 -0.3471 16058TIP3 OH2 9682 0.619 2.362 9.759 -0.3399 0.3888 -0.2725 16058TIP3 H1 9683 0.702 2.379 9.803 0.0382 0.4113 -0.9799 16058TIP3 H2 9684 0.595 2.446 9.720 -0.9134 0.4877 0.2778 16059TIP3 OH2 9685 6.752 0.987 2.937 -0.5449 0.7165 0.0427 16059TIP3 H1 9686 6.687 1.015 3.002 -0.2479 0.5426 0.4217 16059TIP3 H2 9687 6.836 1.008 2.977 -0.2878 -1.2239 0.5919 16060TIP3 OH2 9688 5.166 3.050 1.735 0.1532 -0.4852 -0.5490 16060TIP3 H1 9689 5.190 2.998 1.812 0.1873 0.0640 -0.1842 16060TIP3 H2 9690 5.108 2.992 1.685 1.4448 -1.4724 -0.9623 16061TIP3 OH2 9691 2.124 4.367 8.100 0.0718 0.1555 -0.2131 16061TIP3 H1 9692 2.090 4.317 8.026 1.2622 0.4848 -1.0081 16061TIP3 H2 9693 2.218 4.347 8.102 0.9020 3.3424 -1.4024 16062TIP3 OH2 9694 5.525 10.961 1.409 0.0356 0.2807 -0.2304 16062TIP3 H1 9695 5.583 10.900 1.456 1.2663 -0.1508 -2.2047 16062TIP3 H2 9696 5.585 11.022 1.367 -0.9861 0.3576 -1.6222 16063TIP3 OH2 9697 5.178 0.521 2.383 -0.1495 0.0837 0.5170 16063TIP3 H1 9698 5.239 0.452 2.356 -0.0421 -0.1122 1.2307 16063TIP3 H2 9699 5.207 0.598 2.335 0.9645 0.1118 1.1824 16064TIP3 OH2 9700 7.060 9.119 0.472 -0.3998 0.5433 -0.0182 16064TIP3 H1 9701 7.010 9.042 0.447 -0.5433 1.3069 -2.2622 16064TIP3 H2 9702 6.996 9.190 0.477 0.1007 1.0502 -0.6044 16065TIP3 OH2 9703 4.789 5.790 0.364 -0.0918 -0.6085 -0.1180 16065TIP3 H1 9704 4.771 5.764 0.454 2.1284 0.1169 0.6005 16065TIP3 H2 9705 4.859 5.732 0.336 -0.1669 -0.2499 -1.0915 16066TIP3 OH2 9706 0.793 4.611 8.909 -0.2939 -0.2076 0.4884 16066TIP3 H1 9707 0.743 4.615 8.827 0.8606 0.2854 -0.2186 16066TIP3 H2 9708 0.804 4.518 8.926 0.2470 -0.3311 -0.4430 16067TIP3 OH2 9709 10.152 2.269 1.864 0.0869 -0.1068 -0.1203 16067TIP3 H1 9710 10.177 2.215 1.789 0.1936 0.4388 -0.4810 16067TIP3 H2 9711 10.221 2.335 1.871 0.6127 -0.7435 1.0822 16068TIP3 OH2 9712 5.719 6.190 3.317 -0.1762 0.5486 0.3139 16068TIP3 H1 9713 5.683 6.276 3.297 0.5203 0.8007 0.1489 16068TIP3 H2 9714 5.704 6.179 3.411 -0.5619 0.7071 0.2726 16069TIP3 OH2 9715 10.483 1.083 3.639 0.1956 -0.4774 0.0519 16069TIP3 H1 9716 10.427 1.154 3.672 -0.0054 -0.3876 -0.4811 16069TIP3 H2 9717 10.493 1.024 3.714 1.1028 0.5557 0.7876 16070TIP3 OH2 9718 1.377 2.270 2.906 -0.0013 0.4428 -0.3977 16070TIP3 H1 9719 1.359 2.273 3.000 1.4250 -1.0425 -0.0159 16070TIP3 H2 9720 1.342 2.186 2.878 3.6117 -1.3507 -0.1316 16071TIP3 OH2 9721 10.153 10.185 2.833 -0.0121 0.1249 -0.5213 16071TIP3 H1 9722 10.234 10.229 2.809 -0.2904 0.0519 -1.7036 16071TIP3 H2 9723 10.161 10.097 2.795 -0.4370 -0.0494 -0.2191 16072TIP3 OH2 9724 6.753 0.509 0.445 0.0959 0.3673 -0.2474 16072TIP3 H1 9725 6.800 0.453 0.506 0.1339 0.8532 0.1783 16072TIP3 H2 9726 6.789 0.597 0.461 -0.8613 0.7241 -0.0161 16073TIP3 OH2 9727 10.711 3.696 9.212 -0.4357 0.1194 -0.2106 16073TIP3 H1 9728 10.617 3.683 9.225 0.1332 -2.8220 1.8109 16073TIP3 H2 9729 10.730 3.651 9.130 -0.8016 1.2290 -0.9426 16074TIP3 OH2 9730 10.741 6.608 1.225 -0.1231 0.0642 -0.0979 16074TIP3 H1 9731 10.823 6.644 1.193 -1.0805 2.7591 0.2153 16074TIP3 H2 9732 10.740 6.630 1.318 -1.5229 0.8249 -0.2665 16075TIP3 OH2 9733 7.567 7.426 0.790 0.1800 0.1648 0.3773 16075TIP3 H1 9734 7.599 7.351 0.741 1.6858 -2.2623 4.5306 16075TIP3 H2 9735 7.473 7.412 0.797 0.2667 -0.6142 0.0380 16076TIP3 OH2 9736 4.606 9.649 2.962 0.3846 -0.3045 0.0680 16076TIP3 H1 9737 4.672 9.715 2.941 1.1157 -0.8127 0.6862 16076TIP3 H2 9738 4.619 9.581 2.896 -2.0623 1.2283 -2.1925 16077TIP3 OH2 9739 1.598 4.112 1.153 0.0531 -0.0636 -0.0418 16077TIP3 H1 9740 1.542 4.176 1.198 -0.0768 0.2367 -0.6176 16077TIP3 H2 9741 1.559 4.027 1.174 0.0066 0.0699 0.4225 16078TIP3 OH2 9742 4.223 2.233 3.117 0.1267 0.2230 -0.2202 16078TIP3 H1 9743 4.138 2.270 3.138 -0.7170 -0.1173 -2.6808 16078TIP3 H2 9744 4.219 2.143 3.150 -0.5349 0.1794 -0.3948 16079TIP3 OH2 9745 1.272 10.804 10.481 0.0271 -0.3340 0.7076 16079TIP3 H1 9746 1.328 10.859 10.427 1.7719 -2.2807 0.4134 16079TIP3 H2 9747 1.238 10.863 10.548 -0.1465 1.5829 -0.9852 16080TIP3 OH2 9748 1.562 5.022 0.728 -0.3821 -0.1259 -0.2260 16080TIP3 H1 9749 1.512 4.997 0.806 0.0063 2.1843 0.8594 16080TIP3 H2 9750 1.585 4.939 0.687 -0.4561 -1.4654 2.2189 16081TIP3 OH2 9751 1.771 4.680 2.507 0.4249 -0.3111 0.7843 16081TIP3 H1 9752 1.762 4.725 2.591 0.7841 -0.6685 1.0208 16081TIP3 H2 9753 1.742 4.590 2.525 -0.8990 -0.0257 0.1634 16082TIP3 OH2 9754 5.483 2.776 9.789 0.2563 -0.7157 -0.0060 16082TIP3 H1 9755 5.439 2.694 9.764 -2.4723 0.7299 -0.3260 16082TIP3 H2 9756 5.522 2.808 9.709 -2.8864 0.6366 -1.1567 16083TIP3 OH2 9757 3.501 4.908 0.399 0.0875 -0.1489 -0.6154 16083TIP3 H1 9758 3.492 4.909 0.304 -0.5853 -1.0304 -0.5735 16083TIP3 H2 9759 3.552 4.829 0.417 -1.0421 -0.7886 -0.1579 16084TIP3 OH2 9760 4.940 9.382 1.456 0.0414 0.1184 -0.2757 16084TIP3 H1 9761 4.987 9.423 1.527 0.9872 1.0902 -1.4187 16084TIP3 H2 9762 4.985 9.298 1.442 -0.9582 -0.6935 1.0699 16085TIP3 OH2 9763 7.554 9.754 7.412 -0.3773 -0.3276 -0.4061 16085TIP3 H1 9764 7.569 9.792 7.326 -2.8397 0.2836 -0.6359 16085TIP3 H2 9765 7.633 9.702 7.430 0.9780 1.0183 -2.1811 16086TIP3 OH2 9766 1.669 2.325 7.691 -0.2279 -0.4175 -0.3646 16086TIP3 H1 9767 1.612 2.247 7.688 -0.0804 -0.5142 -0.6538 16086TIP3 H2 9768 1.621 2.391 7.642 -0.5264 -0.2078 0.1978 16087TIP3 OH2 9769 10.707 11.287 2.728 0.4914 -0.1847 -0.5437 16087TIP3 H1 9770 10.654 11.212 2.753 1.9468 -0.7556 1.1122 16087TIP3 H2 9771 10.648 11.344 2.678 -1.2053 -1.4631 -0.0715 16088TIP3 OH2 9772 6.125 8.472 9.583 -0.3476 -0.0923 0.0637 16088TIP3 H1 9773 6.042 8.485 9.537 -0.9089 2.8898 1.6245 16088TIP3 H2 9774 6.177 8.550 9.561 1.4045 -1.0876 0.4559 16089TIP3 OH2 9775 10.235 10.914 3.521 0.2554 0.0653 -0.0492 16089TIP3 H1 9776 10.327 10.934 3.502 0.9481 -2.0833 0.7524 16089TIP3 H2 9777 10.224 10.822 3.496 -1.0400 -0.3842 1.9205 16090TIP3 OH2 9778 6.127 8.663 0.534 -0.4642 0.2350 -0.1315 16090TIP3 H1 9779 6.140 8.569 0.518 -1.4945 0.0897 -0.2273 16090TIP3 H2 9780 6.152 8.675 0.626 -1.0513 -0.3081 0.1143 16091TIP3 OH2 9781 10.492 4.152 9.865 -0.6080 0.4294 0.2691 16091TIP3 H1 9782 10.477 4.198 9.783 1.2790 -1.2664 -1.1391 16091TIP3 H2 9783 10.569 4.195 9.902 -0.1069 -0.2202 -0.0005 16092TIP3 OH2 9784 3.983 7.948 1.953 0.5116 -0.7840 0.1605 16092TIP3 H1 9785 3.960 7.954 2.046 -0.8273 -1.6133 -0.0789 16092TIP3 H2 9786 4.059 7.889 1.951 0.6381 -0.6473 0.7364 16093TIP3 OH2 9787 11.040 1.038 2.241 0.2112 -0.3677 0.4056 16093TIP3 H1 9788 11.020 0.986 2.163 1.9988 -0.5988 0.0552 16093TIP3 H2 9789 11.016 0.981 2.314 -1.4158 -0.1768 0.0716 16094TIP3 OH2 9790 4.096 7.553 10.370 -0.4136 -0.3671 0.3012 16094TIP3 H1 9791 4.155 7.625 10.345 -0.1982 -1.0751 -1.3871 16094TIP3 H2 9792 4.115 7.537 10.462 0.3625 0.9725 0.4003 16095TIP3 OH2 9793 8.330 8.823 10.648 0.4819 -0.2587 0.2980 16095TIP3 H1 9794 8.330 8.828 10.552 2.3457 -0.1807 0.2618 16095TIP3 H2 9795 8.240 8.801 10.671 0.2828 -1.6176 -1.5544 16096TIP3 OH2 9796 5.114 0.408 7.969 0.5809 0.0838 -0.1273 16096TIP3 H1 9797 5.208 0.417 7.955 0.4076 0.2327 -1.3838 16096TIP3 H2 9798 5.097 0.315 7.953 0.6354 -0.1222 0.9748 16097TIP3 OH2 9799 8.720 10.625 8.786 0.1439 0.6574 -0.8924 16097TIP3 H1 9800 8.794 10.585 8.740 -0.2548 -0.4124 -0.6458 16097TIP3 H2 9801 8.738 10.719 8.783 1.3076 0.4488 -1.1829 16098TIP3 OH2 9802 12.069 7.791 8.939 -0.7634 0.3840 0.5580 16098TIP3 H1 9803 11.999 7.838 8.893 0.4193 2.1133 0.4222 16098TIP3 H2 9804 12.053 7.809 9.032 -0.6838 0.5206 0.5457 16099TIP3 OH2 9805 6.889 10.049 8.870 0.2892 -0.4298 -0.0061 16099TIP3 H1 9806 6.917 10.028 8.781 -1.2597 -0.5305 -0.5124 16099TIP3 H2 9807 6.956 10.109 8.903 0.2536 0.6529 -1.7243 16100TIP3 OH2 9808 2.210 1.577 2.995 -0.2413 -0.7987 0.5229 16100TIP3 H1 9809 2.152 1.567 2.920 -0.0553 -0.0096 0.2663 16100TIP3 H2 9810 2.182 1.659 3.037 1.2928 0.1416 -0.1782 16101TIP3 OH2 9811 11.454 5.905 9.052 -0.1923 0.2497 0.1104 16101TIP3 H1 9812 11.467 5.821 9.096 -0.1599 0.3092 0.2152 16101TIP3 H2 9813 11.406 5.883 8.972 0.3797 0.0467 -0.1876 16102TIP3 OH2 9814 0.380 2.940 0.293 -0.0280 0.4548 0.1663 16102TIP3 H1 9815 0.425 2.991 0.225 1.0703 0.4770 0.8814 16102TIP3 H2 9816 0.312 2.999 0.324 0.2153 0.8958 -0.1069 16103TIP3 OH2 9817 9.188 8.802 10.100 -0.4686 0.5241 -0.6104 16103TIP3 H1 9818 9.133 8.814 10.177 -0.6806 -0.6540 -0.5610 16103TIP3 H2 9819 9.241 8.881 10.095 0.1609 0.2535 1.2342 16104TIP3 OH2 9820 0.013 11.083 0.826 -0.2236 -0.4471 -0.2543 16104TIP3 H1 9821 0.039 11.003 0.871 1.6606 1.2586 1.9589 16104TIP3 H2 9822 12.119 11.125 0.885 0.3409 0.6426 -0.4067 16105TIP3 OH2 9823 10.460 10.129 0.561 -0.4313 -0.8430 0.1793 16105TIP3 H1 9824 10.392 10.081 0.514 0.6940 -3.3054 0.9097 16105TIP3 H2 9825 10.436 10.123 0.653 -1.0842 1.4565 0.2362 16106TIP3 OH2 9826 0.348 4.181 9.290 0.3514 -0.4582 0.0155 16106TIP3 H1 9827 0.390 4.237 9.355 -0.2712 0.4893 -0.3838 16106TIP3 H2 9828 0.303 4.114 9.341 -2.3462 1.7462 0.8071 16107TIP3 OH2 9829 9.691 4.933 9.757 0.8848 -0.2342 -0.1904 16107TIP3 H1 9830 9.681 5.026 9.779 2.3179 -0.0627 -0.1864 16107TIP3 H2 9831 9.628 4.888 9.813 -0.1601 0.7583 -0.5150 16108TIP3 OH2 9832 9.305 9.876 10.724 -0.2697 0.2898 0.2989 16108TIP3 H1 9833 9.282 9.782 10.723 -1.8672 0.6381 0.7122 16108TIP3 H2 9834 9.369 9.886 10.654 -0.7946 -0.9545 -0.3949 16109TIP3 OH2 9835 6.194 5.998 1.814 -0.2551 0.7931 -0.1262 16109TIP3 H1 9836 6.117 6.018 1.761 0.4980 3.2497 -0.4095 16109TIP3 H2 9837 6.265 5.987 1.751 -0.0775 -0.0630 0.2042 16110TIP3 OH2 9838 7.716 8.078 0.212 -0.3079 0.4382 -0.5372 16110TIP3 H1 9839 7.673 8.074 0.127 -0.3961 1.4468 -0.5522 16110TIP3 H2 9840 7.797 8.128 0.195 -0.1987 0.4158 -0.0852 16111TIP3 OH2 9841 8.039 12.104 0.493 0.0216 -0.0089 0.0101 16111TIP3 H1 9842 8.106 12.115 0.560 1.6996 -0.2389 -1.5667 16111TIP3 H2 9843 8.081 12.130 0.411 -1.8472 -0.0675 -1.0335 16112TIP3 OH2 9844 9.892 1.138 2.095 -0.2087 0.1840 0.5021 16112TIP3 H1 9845 9.935 1.075 2.152 -0.1452 1.0614 1.4499 16112TIP3 H2 9846 9.955 1.210 2.085 -0.5120 0.3819 -0.0668 16113TIP3 OH2 9847 8.756 5.145 0.366 0.3600 -0.5752 0.8676 16113TIP3 H1 9848 8.812 5.107 0.435 -1.3475 -1.8325 1.6309 16113TIP3 H2 9849 8.667 5.133 0.398 -0.3946 1.4673 -0.2718 16114TIP3 OH2 9850 10.926 0.866 2.040 0.0032 -0.0154 -0.0953 16114TIP3 H1 9851 10.854 0.921 2.071 0.6263 0.8013 -0.0674 16114TIP3 H2 9852 10.926 0.876 1.945 0.4506 0.4564 -0.0474 16115TIP3 OH2 9853 7.435 3.251 10.970 -0.2990 -0.5411 -0.0175 16115TIP3 H1 9854 7.457 3.335 10.928 0.1055 -0.9372 -0.6231 16115TIP3 H2 9855 7.499 3.242 11.040 -0.5981 -0.1563 0.3115 16116TIP3 OH2 9856 11.039 6.462 10.881 -0.2572 0.3234 0.2430 16116TIP3 H1 9857 10.994 6.545 10.898 0.0853 0.6828 -0.5509 16116TIP3 H2 9858 10.987 6.397 10.927 -0.8812 0.9012 0.3773 16117TIP3 OH2 9859 7.214 7.543 2.126 -0.2705 -0.4080 0.1198 16117TIP3 H1 9860 7.140 7.543 2.188 0.3306 -0.7196 0.8538 16117TIP3 H2 9861 7.235 7.450 2.113 -1.3549 -0.4464 -1.7660 16118TIP3 OH2 9862 4.072 4.599 0.245 0.1657 -0.2825 -0.2123 16118TIP3 H1 9863 4.077 4.582 0.151 1.7261 -1.0019 -0.0355 16118TIP3 H2 9864 3.983 4.632 0.259 -0.0622 -0.0734 -1.9418 16119TIP3 OH2 9865 0.869 11.126 2.855 -0.3099 -0.0983 0.2567 16119TIP3 H1 9866 0.893 11.046 2.808 -0.7939 0.1868 -0.4924 16119TIP3 H2 9867 0.777 11.140 2.832 0.0780 1.2840 -0.5474 16120TIP3 OH2 9868 4.188 2.265 7.735 0.0666 -0.1240 -0.2517 16120TIP3 H1 9869 4.115 2.265 7.674 0.9634 0.4340 -1.3687 16120TIP3 H2 9870 4.232 2.181 7.721 1.3286 0.7376 -1.7342 16121TIP3 OH2 9871 4.470 7.398 2.827 0.2191 0.1367 0.0618 16121TIP3 H1 9872 4.548 7.384 2.773 1.5604 -1.6401 2.2310 16121TIP3 H2 9873 4.495 7.467 2.888 0.7148 -1.4120 1.6940 16122TIP3 OH2 9874 6.385 10.642 6.984 0.2785 0.7688 -0.3033 16122TIP3 H1 9875 6.437 10.571 6.947 0.1838 0.3110 0.4294 16122TIP3 H2 9876 6.427 10.663 7.067 -0.3592 0.7984 0.0214 16123TIP3 OH2 9877 1.943 4.091 10.353 0.0335 0.0421 -0.1714 16123TIP3 H1 9878 1.946 4.108 10.259 2.1269 -0.6608 -0.3033 16123TIP3 H2 9879 1.905 4.003 10.360 -1.0907 0.5122 -0.2706 16124TIP3 OH2 9880 7.477 3.140 7.493 -0.4749 0.0863 0.7058 16124TIP3 H1 9881 7.393 3.170 7.457 0.7354 1.0236 -1.6036 16124TIP3 H2 9882 7.519 3.220 7.525 0.5757 0.0900 -0.5861 16125TIP3 OH2 9883 11.996 6.574 8.435 0.3148 -0.3102 -0.8211 16125TIP3 H1 9884 11.980 6.649 8.492 1.2726 0.5705 -1.6658 16125TIP3 H2 9885 12.013 6.501 8.494 2.6183 0.8501 0.0563 16126TIP3 OH2 9886 10.880 10.127 1.684 -0.5978 -0.3532 0.3992 16126TIP3 H1 9887 10.812 10.093 1.626 0.3318 -1.1423 -0.2467 16126TIP3 H2 9888 10.962 10.098 1.646 0.0619 -0.6927 1.9767 16127TIP3 OH2 9889 8.303 10.057 10.384 -0.0797 -0.1468 -0.0449 16127TIP3 H1 9890 8.282 10.128 10.445 0.9358 -0.8753 1.1924 16127TIP3 H2 9891 8.217 10.029 10.350 -0.5759 0.9288 0.2707 16128TIP3 OH2 9892 5.799 10.602 9.052 -0.4992 -0.0972 -0.4375 16128TIP3 H1 9893 5.783 10.632 8.963 0.6846 -0.7755 -0.9043 16128TIP3 H2 9894 5.762 10.514 9.055 1.8881 -1.2345 -1.1931 16129TIP3 OH2 9895 7.081 2.933 1.969 -0.5066 0.3840 -0.1134 16129TIP3 H1 9896 7.069 3.028 1.969 0.9388 0.5990 0.9717 16129TIP3 H2 9897 7.174 2.921 1.950 -0.2338 -0.7157 1.7553 16130TIP3 OH2 9898 3.450 2.336 2.215 -0.0872 -0.1845 0.6305 16130TIP3 H1 9899 3.451 2.429 2.236 -1.7613 -0.0741 0.3568 16130TIP3 H2 9900 3.532 2.302 2.252 0.7821 1.4628 0.3086 16131TIP3 OH2 9901 9.544 11.388 2.608 -0.1106 -0.2351 0.0279 16131TIP3 H1 9902 9.450 11.370 2.617 -0.1387 0.2173 0.7213 16131TIP3 H2 9903 9.569 11.425 2.693 0.4909 0.5658 -0.4925 16132TIP3 OH2 9904 10.268 0.129 7.960 -0.5700 -0.2324 0.2258 16132TIP3 H1 9905 10.219 0.053 7.992 -0.4283 -1.6093 -2.5220 16132TIP3 H2 9906 10.356 0.095 7.941 0.1569 1.1585 0.9449 16133TIP3 OH2 9907 0.287 11.967 2.839 -0.2546 0.9582 0.6853 16133TIP3 H1 9908 0.271 12.014 2.757 0.7751 2.0292 1.0833 16133TIP3 H2 9909 0.201 11.932 2.863 -0.2212 -1.2288 -1.9277 16134TIP3 OH2 9910 1.706 4.972 0.059 -0.2119 -0.2688 -0.4928 16134TIP3 H1 9911 1.650 5.015 11.062 -2.6205 0.1179 1.6540 16134TIP3 H2 9912 1.646 4.912 0.105 1.3299 -0.4452 1.4123 16135TIP3 OH2 9913 10.053 2.516 2.874 -0.1032 0.1589 -0.3379 16135TIP3 H1 9914 9.987 2.496 2.807 0.7427 0.4447 -1.2787 16135TIP3 H2 9915 10.015 2.483 2.955 -2.5571 2.5172 -0.3591 16136TIP3 OH2 9916 11.582 2.163 10.572 -0.5336 0.1677 -0.4086 16136TIP3 H1 9917 11.516 2.225 10.541 -1.3013 -0.3708 0.1151 16136TIP3 H2 9918 11.663 2.189 10.527 -1.0516 0.9631 -0.8970 16137TIP3 OH2 9919 7.585 7.851 3.891 0.0905 0.5280 -0.2040 16137TIP3 H1 9920 7.581 7.814 3.803 -2.0630 0.3373 -0.0708 16137TIP3 H2 9921 7.617 7.940 3.878 -0.4403 0.5874 -1.2116 16138TIP3 OH2 9922 0.535 8.305 9.869 -0.4746 -0.4083 0.2200 16138TIP3 H1 9923 0.477 8.330 9.797 0.2293 -0.9926 -0.5710 16138TIP3 H2 9924 0.495 8.225 9.905 -1.3471 0.4108 1.1154 16139TIP3 OH2 9925 1.946 10.554 1.678 0.1540 -0.2271 -0.2139 16139TIP3 H1 9926 1.973 10.646 1.680 0.7242 -0.3908 -0.1871 16139TIP3 H2 9927 1.872 10.550 1.738 -0.8028 0.4941 -1.3018 16140TIP3 OH2 9928 1.887 4.647 0.963 0.4335 -0.1248 0.1304 16140TIP3 H1 9929 1.956 4.671 1.025 1.6615 -0.2188 -1.1589 16140TIP3 H2 9930 1.904 4.555 0.943 -0.1900 -0.2070 -0.0426 16141TIP3 OH2 9931 0.509 9.198 10.206 0.2895 -0.4338 -0.3498 16141TIP3 H1 9932 0.570 9.166 10.140 0.8372 -1.3147 0.5531 16141TIP3 H2 9933 0.563 9.242 10.271 0.1498 -2.0579 0.9556 16142TIP3 OH2 9934 8.005 2.508 1.084 0.2844 -0.4982 0.9829 16142TIP3 H1 9935 8.033 2.417 1.099 -0.0919 -1.2127 -1.9636 16142TIP3 H2 9936 8.081 2.550 1.043 0.1768 0.3142 1.5879 16143TIP3 OH2 9937 10.252 10.142 1.533 -0.3391 -0.3076 -0.5357 16143TIP3 H1 9938 10.279 10.056 1.502 -0.1080 -0.3504 -0.2115 16143TIP3 H2 9939 10.187 10.171 1.468 0.2455 -0.3343 -1.1500 16144TIP3 OH2 9940 5.123 12.009 9.370 -0.4314 0.1169 0.4811 16144TIP3 H1 9941 5.041 12.004 9.319 -0.8454 -2.6334 1.2290 16144TIP3 H2 9942 5.102 12.065 9.445 -2.0542 -1.4364 1.2592 16145TIP3 OH2 9943 0.686 7.304 10.030 -0.5861 -0.7108 0.9157 16145TIP3 H1 9944 0.775 7.327 10.055 -0.7374 1.3558 -0.2389 16145TIP3 H2 9945 0.633 7.377 10.061 -1.6495 -1.1410 0.1624 16146TIP3 OH2 9946 8.369 9.382 10.408 0.2161 0.2341 0.4657 16146TIP3 H1 9947 8.414 9.331 10.340 -1.3857 -1.1692 0.3926 16146TIP3 H2 9948 8.276 9.375 10.386 -0.2734 0.5774 2.2402 16147TIP3 OH2 9949 7.783 10.989 1.447 0.4031 0.2671 0.0119 16147TIP3 H1 9950 7.846 10.971 1.516 0.5768 1.6194 0.2391 16147TIP3 H2 9951 7.698 10.986 1.490 0.1700 -2.4891 -0.4794 16148TIP3 OH2 9952 3.724 7.978 1.915 -0.1530 0.1823 -0.3736 16148TIP3 H1 9953 3.816 7.959 1.932 -0.7745 -1.7531 1.2048 16148TIP3 H2 9954 3.726 8.049 1.850 2.4163 0.3404 -0.2339 16149TIP3 OH2 9955 7.355 11.701 3.740 -0.3608 0.0704 0.0160 16149TIP3 H1 9956 7.306 11.681 3.820 0.6357 -2.8884 0.0112 16149TIP3 H2 9957 7.446 11.710 3.770 0.3762 -3.1162 -0.8732 16150TIP3 OH2 9958 1.702 9.692 8.565 -0.4409 0.4149 0.2299 16150TIP3 H1 9959 1.712 9.772 8.616 -2.4438 0.8771 -0.0167 16150TIP3 H2 9960 1.614 9.698 8.528 -0.4142 -1.6254 -0.2923 16151TIP3 OH2 9961 8.559 11.867 10.782 0.5060 0.0536 0.0089 16151TIP3 H1 9962 8.505 11.896 10.856 -1.7561 -1.3454 -1.0033 16151TIP3 H2 9963 8.532 11.924 10.710 1.7412 0.5271 -0.1034 16152TIP3 OH2 9964 12.130 3.929 10.114 0.7657 0.5520 0.3133 16152TIP3 H1 9965 12.161 3.915 10.025 0.3762 0.4832 0.1905 16152TIP3 H2 9966 0.019 3.874 10.168 -0.4712 -1.2455 -0.1108 16153TIP3 OH2 9967 1.395 2.921 9.528 -0.2882 0.2975 -0.2510 16153TIP3 H1 9968 1.351 2.858 9.471 -0.7209 2.2242 -2.1837 16153TIP3 H2 9969 1.464 2.958 9.473 0.8717 0.5354 1.2953 16154TIP3 OH2 9970 10.953 8.941 9.833 -0.6252 0.2653 0.0671 16154TIP3 H1 9971 10.961 8.999 9.909 3.0367 1.1179 -0.7283 16154TIP3 H2 9972 10.912 8.995 9.766 -1.4837 0.3681 0.6626 16155TIP3 OH2 9973 11.778 0.343 10.993 0.1657 -0.5099 -0.0758 16155TIP3 H1 9974 11.726 0.269 10.964 0.4806 -2.0882 2.9782 16155TIP3 H2 9975 11.867 0.324 10.963 -0.1599 -0.0518 -1.4215 16156TIP3 OH2 9976 5.115 11.581 8.308 -0.1788 0.1218 -0.6382 16156TIP3 H1 9977 5.079 11.559 8.393 -0.0886 0.9371 -0.3791 16156TIP3 H2 9978 5.053 11.544 8.245 -0.8276 0.4568 -0.2045 16157TIP3 OH2 9979 11.108 4.150 8.176 0.0912 0.5574 -0.0437 16157TIP3 H1 9980 11.164 4.118 8.246 0.7617 1.3709 -0.1838 16157TIP3 H2 9981 11.169 4.191 8.114 -0.6041 0.8995 -0.5116 16158TIP3 OH2 9982 11.067 6.708 0.530 -0.1999 -0.1191 0.3501 16158TIP3 H1 9983 11.023 6.746 0.606 1.7995 -1.2924 2.2117 16158TIP3 H2 9984 11.022 6.745 0.455 -2.1642 1.2373 2.0968 16159TIP3 OH2 9985 7.972 3.151 9.977 -0.6357 0.8403 -0.0472 16159TIP3 H1 9986 8.023 3.231 9.991 -0.2348 0.9104 -1.6978 16159TIP3 H2 9987 7.883 3.175 10.000 -0.1987 1.1770 1.3742 16160TIP3 OH2 9988 0.320 0.201 1.789 0.0934 -0.2129 0.1164 16160TIP3 H1 9989 0.300 0.293 1.807 -0.7849 -0.2227 -0.7327 16160TIP3 H2 9990 0.406 0.187 1.829 -0.3152 0.6274 1.3602 16161TIP3 OH2 9991 5.663 1.252 4.013 0.2924 -0.1043 -0.1730 16161TIP3 H1 9992 5.639 1.262 3.921 -1.0249 1.5696 0.2956 16161TIP3 H2 9993 5.720 1.327 4.032 2.0363 -1.3969 -0.0220 16162TIP3 OH2 9994 11.332 10.641 10.180 0.2056 0.6855 -0.2469 16162TIP3 H1 9995 11.323 10.598 10.265 -0.0186 0.2277 -0.5002 16162TIP3 H2 9996 11.338 10.569 10.117 -3.9035 0.8580 -1.1425 16163TIP3 OH2 9997 11.870 0.676 0.948 -0.4716 0.6892 0.1211 16163TIP3 H1 9998 11.811 0.722 1.008 -1.5565 -0.7152 0.1840 16163TIP3 H2 9999 11.868 0.729 0.868 -1.8202 0.7058 0.1304 16164TIP3 OH210000 5.125 4.255 2.630 0.3907 0.1976 0.2834 16164TIP3 H110001 5.215 4.239 2.658 0.9453 2.6409 0.1615 16164TIP3 H210002 5.094 4.324 2.689 -2.0678 -1.7618 1.4696 16165TIP3 OH210003 8.683 0.064 10.754 0.1707 0.2424 -0.1215 16165TIP3 H110004 8.689 12.140 10.729 2.7640 0.9883 -2.8770 16165TIP3 H210005 8.594 0.090 10.728 -0.3097 -1.2716 -0.0659 16166TIP3 OH210006 0.877 5.153 0.140 0.1334 0.4911 -0.6277 16166TIP3 H110007 0.829 5.120 0.064 0.0868 -0.5224 -0.1749 16166TIP3 H210008 0.879 5.248 0.128 0.2575 0.3360 -1.9649 16167TIP3 OH210009 8.155 4.858 3.287 0.1601 -0.0647 -0.1917 16167TIP3 H110010 8.246 4.854 3.257 0.5661 0.4689 0.9128 16167TIP3 H210011 8.141 4.773 3.331 0.0418 -0.2530 -0.5946 16168TIP3 OH210012 1.140 11.657 8.184 -0.2894 -0.0598 -0.5261 16168TIP3 H110013 1.165 11.659 8.277 -0.0814 -1.5611 -0.5302 16168TIP3 H210014 1.182 11.735 8.147 3.1509 -1.5396 -0.1810 16169TIP3 OH210015 7.120 5.203 10.686 -0.4224 -0.1732 0.1188 16169TIP3 H110016 7.170 5.139 10.636 0.1655 0.1390 0.2947 16169TIP3 H210017 7.115 5.166 10.774 2.1217 1.1437 0.9069 16170TIP3 OH210018 5.794 8.746 1.927 -0.2059 0.2584 -0.3967 16170TIP3 H110019 5.708 8.721 1.961 0.0137 -0.2490 -0.1964 16170TIP3 H210020 5.781 8.759 1.833 -0.1792 -1.4122 -0.6642 16171TIP3 OH210021 6.954 4.400 2.890 0.4370 0.0295 0.2248 16171TIP3 H110022 6.859 4.386 2.893 0.4027 -0.3086 -1.5383 16171TIP3 H210023 6.964 4.487 2.851 0.8631 0.1567 0.6023 16172TIP3 OH210024 6.430 2.293 9.900 -0.0014 -0.0415 -0.2716 16172TIP3 H110025 6.460 2.346 9.827 1.4542 0.6683 0.7976 16172TIP3 H210026 6.496 2.306 9.968 -1.8351 0.1797 1.5669 16173TIP3 OH210027 10.913 8.722 2.045 0.3475 -0.1508 -0.4016 16173TIP3 H110028 10.973 8.692 2.113 -0.4530 -1.3662 -0.1927 16173TIP3 H210029 10.880 8.806 2.077 1.1191 0.0121 -0.0206 16174TIP3 OH210030 1.843 11.892 9.668 0.3525 -0.4231 -0.0968 16174TIP3 H110031 1.877 11.978 9.694 2.2722 -0.8558 -0.9876 16174TIP3 H210032 1.820 11.849 9.750 0.3565 0.5492 0.4307 16175TIP3 OH210033 4.743 1.221 10.217 0.0302 0.8053 0.2449 16175TIP3 H110034 4.753 1.204 10.123 -1.3153 -0.3157 0.2799 16175TIP3 H210035 4.654 1.255 10.226 -0.4294 -0.5963 1.2896 16176TIP3 OH210036 1.237 7.923 7.045 0.3429 -0.0891 -0.3242 16176TIP3 H110037 1.253 7.929 7.139 0.5871 -0.2656 -0.3504 16176TIP3 H210038 1.180 7.996 7.025 -0.2019 -0.4005 0.0663 16177TIP3 OH210039 2.839 0.180 1.875 -0.6996 -0.5430 -0.2496 16177TIP3 H110040 2.890 0.253 1.842 -0.6858 0.1469 1.2047 16177TIP3 H210041 2.893 0.103 1.858 -0.0917 -0.0544 -0.5584 16178TIP3 OH210042 7.061 4.184 9.991 0.0611 -0.4959 0.5651 16178TIP3 H110043 7.134 4.180 10.054 -0.0309 -0.1291 0.6972 16178TIP3 H210044 7.058 4.276 9.964 -0.4343 -0.4845 0.6545 16179TIP3 OH210045 6.184 5.246 2.389 -0.7601 -0.3577 -0.4774 16179TIP3 H110046 6.172 5.326 2.440 0.2536 -0.0126 -0.7537 16179TIP3 H210047 6.122 5.255 2.316 -1.2434 -0.2193 -0.0552 16180TIP3 OH210048 12.024 1.480 0.175 0.7717 -1.0117 -0.4928 16180TIP3 H110049 11.949 1.473 0.116 0.0860 2.6233 -0.3019 16180TIP3 H210050 11.986 1.496 0.262 1.6136 1.5407 -0.4901 16181TIP3 OH210051 7.395 12.158 1.868 -0.1871 -0.8845 0.5021 16181TIP3 H110052 7.400 12.099 1.792 1.1788 -1.6781 1.1798 16181TIP3 H210053 7.406 12.101 1.944 -1.0467 -0.0337 1.3007 16182TIP3 OH210054 9.921 2.871 1.552 -0.2270 -0.0730 0.3444 16182TIP3 H110055 9.870 2.917 1.619 -0.8489 -0.3626 0.0760 16182TIP3 H210056 9.859 2.858 1.480 0.4486 0.2895 -0.3140 16183TIP3 OH210057 9.918 0.496 8.971 -0.0192 -0.0705 -0.4638 16183TIP3 H110058 9.840 0.542 8.940 -1.9919 -2.3485 0.7405 16183TIP3 H210059 9.929 0.423 8.911 -0.1241 -0.9752 0.5827 16184TIP3 OH210060 7.180 3.171 2.782 -0.5501 -0.6311 0.0688 16184TIP3 H110061 7.125 3.166 2.860 -1.2569 1.6270 -0.2165 16184TIP3 H210062 7.266 3.198 2.816 -0.7378 -0.0894 0.1192 16185TIP3 OH210063 3.676 4.374 1.817 -0.0505 0.2268 0.1099 16185TIP3 H110064 3.600 4.340 1.770 -0.8436 -2.7700 3.1615 16185TIP3 H210065 3.736 4.299 1.822 1.5943 1.5182 0.7449 16186TIP3 OH210066 8.343 3.384 3.125 -0.3439 0.3006 0.0793 16186TIP3 H110067 8.250 3.386 3.103 -0.3811 -2.9555 -0.5275 16186TIP3 H210068 8.367 3.292 3.122 2.5563 0.8538 1.9015 16187TIP3 OH210069 2.069 1.428 8.937 -0.9249 0.2896 0.5981 16187TIP3 H110070 1.997 1.466 8.887 0.0410 0.8899 -0.3866 16187TIP3 H210071 2.102 1.357 8.883 -1.3439 -0.5884 1.4626 16188TIP3 OH210072 9.373 8.405 2.296 0.2498 -0.7672 -0.4259 16188TIP3 H110073 9.281 8.419 2.276 -0.1354 -2.2837 0.1513 16188TIP3 H210074 9.420 8.466 2.239 -1.1487 1.1619 0.3689 16189TIP3 OH210075 4.694 8.701 3.354 0.5319 -0.4408 -0.3578 16189TIP3 H110076 4.611 8.749 3.359 1.6054 1.4218 0.4047 16189TIP3 H210077 4.668 8.609 3.344 -1.6138 0.0852 -0.0439 16190TIP3 OH210078 5.519 0.023 3.638 -0.2542 -0.3817 0.6016 16190TIP3 H110079 5.501 12.097 3.643 1.5442 -0.7450 1.1914 16190TIP3 H210080 5.504 0.055 3.727 1.1737 -0.5739 0.9490 16191TIP3 OH210081 0.366 6.607 0.339 -0.4654 -0.3944 -0.3172 16191TIP3 H110082 0.357 6.525 0.290 0.8796 -0.6051 -0.2420 16191TIP3 H210083 0.440 6.652 0.297 1.4176 -1.0382 2.1000 16192TIP3 OH210084 4.195 7.221 0.648 0.5781 0.2146 0.4605 16192TIP3 H110085 4.129 7.178 0.595 0.0820 0.7950 0.6014 16192TIP3 H210086 4.146 7.262 0.720 0.8484 2.1916 -0.4141 16193TIP3 OH210087 11.349 4.349 9.155 -0.1198 -0.1652 0.4022 16193TIP3 H110088 11.306 4.421 9.108 1.1610 0.3780 0.0088 16193TIP3 H210089 11.352 4.378 9.246 1.9154 1.1278 -0.0003 16194TIP3 OH210090 9.440 9.178 9.583 0.0130 0.0963 1.0242 16194TIP3 H110091 9.438 9.251 9.645 0.7141 -0.4609 1.7061 16194TIP3 H210092 9.497 9.113 9.623 0.1517 -0.4458 -0.0179 16195TIP3 OH210093 4.778 3.829 2.417 0.2968 0.1249 0.3914 16195TIP3 H110094 4.707 3.867 2.366 1.4967 -0.2855 -1.6673 16195TIP3 H210095 4.756 3.850 2.508 -2.6537 -0.3375 -0.1102 16196TIP3 OH210096 11.516 8.672 9.663 0.3501 -0.2046 0.3450 16196TIP3 H110097 11.535 8.581 9.686 0.5934 -0.5122 -0.9693 16196TIP3 H210098 11.420 8.676 9.661 0.3127 -0.9331 -1.2863 16197TIP3 OH210099 8.289 6.217 8.968 0.4428 0.4846 -0.4488 16197TIP3 H110100 8.328 6.286 8.915 0.0239 1.3463 0.3305 16197TIP3 H210101 8.195 6.236 8.969 0.6568 2.0179 2.5976 16198TIP3 OH210102 10.972 7.173 2.062 -0.4212 0.0994 -0.6870 16198TIP3 H110103 10.891 7.175 2.013 -1.1621 -0.9566 0.4384 16198TIP3 H210104 10.947 7.199 2.151 0.6975 0.9474 -0.5855 16199TIP3 OH210105 9.491 1.321 8.766 0.6817 0.4621 0.3027 16199TIP3 H110106 9.520 1.259 8.833 -1.1916 -0.2339 0.5390 16199TIP3 H210107 9.410 1.358 8.801 0.4656 1.2324 -0.9265 16200TIP3 OH210108 4.316 4.460 4.894 -0.9549 0.6037 -0.1450 16200TIP3 H110109 4.298 4.417 4.978 -1.8903 -1.7844 -1.4391 16200TIP3 H210110 4.234 4.503 4.871 -0.8874 0.7513 -0.1114 16201TIP3 OH210111 2.651 2.250 3.980 -0.2457 0.4103 0.6679 16201TIP3 H110112 2.743 2.230 3.998 -0.3562 -0.2466 0.5332 16201TIP3 H210113 2.653 2.294 3.894 -0.0625 0.3742 0.6524 16202TIP3 OH210114 6.345 7.059 0.925 0.0374 0.1302 -0.4636 16202TIP3 H110115 6.355 7.050 0.830 -0.7981 1.3560 -0.6975 16202TIP3 H210116 6.335 7.153 0.939 0.9899 0.0501 0.9427 16203TIP3 OH210117 4.491 3.535 9.423 -0.4723 -0.0235 -0.3281 16203TIP3 H110118 4.475 3.584 9.504 -0.0765 0.2074 -0.3836 16203TIP3 H210119 4.428 3.570 9.360 -0.7538 -0.1742 -0.1282 16204TIP3 OH210120 12.156 9.823 0.500 0.1113 0.1384 -0.2406 16204TIP3 H110121 12.166 9.740 0.547 2.3801 -0.5211 -1.6906 16204TIP3 H210122 12.160 9.798 0.407 1.2755 1.8868 -0.7107 16205TIP3 OH210123 5.561 8.076 10.793 0.6492 0.4402 -0.2941 16205TIP3 H110124 5.574 7.995 10.744 0.1679 0.8877 -1.1838 16205TIP3 H210125 5.635 8.080 10.853 1.3073 -0.0776 -1.0508 16206TIP3 OH210126 7.009 5.576 9.551 0.2256 0.1308 -0.3437 16206TIP3 H110127 7.083 5.636 9.540 -0.4995 1.1356 0.1073 16206TIP3 H210128 7.044 5.504 9.604 0.9706 0.4305 -0.4252 16207TIP3 OH210129 4.851 7.400 9.480 -0.4181 0.1338 -0.5875 16207TIP3 H110130 4.927 7.348 9.505 -0.1378 0.2650 -1.1694 16207TIP3 H210131 4.814 7.355 9.405 -0.7442 0.2371 -0.4904 16208TIP3 OH210132 1.006 4.135 9.762 -0.1568 0.4746 -0.2787 16208TIP3 H110133 0.993 4.042 9.780 3.9081 -0.3735 -0.8732 16208TIP3 H210134 0.994 4.143 9.667 -0.4745 0.5590 -0.2322 16209TIP3 OH210135 1.219 3.553 7.780 0.5987 -0.3541 -0.2811 16209TIP3 H110136 1.245 3.561 7.688 0.7577 -0.6428 -0.2621 16209TIP3 H210137 1.250 3.466 7.806 1.4935 0.1520 0.3525 16210TIP3 OH210138 5.453 0.383 1.343 -0.4871 -0.0741 -0.1337 16210TIP3 H110139 5.459 0.454 1.279 0.7360 -0.0937 -0.0773 16210TIP3 H210140 5.542 0.376 1.379 -0.9278 -0.7019 0.8738 16211TIP3 OH210141 7.165 4.088 4.066 -0.2693 1.0802 0.1325 16211TIP3 H110142 7.111 4.012 4.088 -2.0462 1.5066 -2.3883 16211TIP3 H210143 7.239 4.051 4.017 0.8776 0.6790 2.0700 16212TIP3 OH210144 4.004 4.750 9.218 0.2427 -0.0174 0.2752 16212TIP3 H110145 4.075 4.714 9.164 -0.9623 1.1411 -2.1944 16212TIP3 H210146 3.948 4.674 9.237 1.7153 -0.8145 1.6966 16213TIP3 OH210147 10.059 0.801 1.607 0.6338 -0.3563 -0.1479 16213TIP3 H110148 10.118 0.746 1.555 -0.3281 -0.9062 -0.6910 16213TIP3 H210149 10.087 0.787 1.697 2.2921 0.5657 -0.4790 16214TIP3 OH210150 3.276 1.170 9.510 0.0200 0.6119 -0.2711 16214TIP3 H110151 3.350 1.110 9.509 -0.3633 -0.0543 2.7619 16214TIP3 H210152 3.257 1.186 9.417 1.4247 -2.3313 -1.1782 16215TIP3 OH210153 6.351 0.589 3.029 -0.4175 0.1464 -0.3010 16215TIP3 H110154 6.319 0.546 3.108 2.3313 -2.6453 -0.5318 16215TIP3 H210155 6.440 0.616 3.051 -0.2660 1.0487 -1.8809 16216TIP3 OH210156 5.043 8.567 9.018 -0.1211 -0.0612 -0.5837 16216TIP3 H110157 5.123 8.602 8.978 -1.0562 1.9032 -0.8692 16216TIP3 H210158 5.008 8.507 8.952 1.8785 -2.2380 0.1893 16217TIP3 OH210159 9.197 7.294 10.795 0.1586 -0.5072 -0.2901 16217TIP3 H110160 9.160 7.235 10.861 0.5710 -1.0355 -0.5213 16217TIP3 H210161 9.167 7.259 10.712 2.4601 -1.9544 -0.6104 16218TIP3 OH210162 8.396 9.228 8.896 -0.0298 0.2969 0.1658 16218TIP3 H110163 8.455 9.177 8.951 -0.6562 -0.9076 -0.2363 16218TIP3 H210164 8.343 9.279 8.957 -1.4192 -1.7784 0.8059 16219TIP3 OH210165 5.962 11.285 0.887 -0.0247 0.6645 -0.3822 16219TIP3 H110166 5.871 11.294 0.859 0.2544 -0.1961 -1.6692 16219TIP3 H210167 5.959 11.292 0.982 -1.6680 -0.8954 -0.2651 16220TIP3 OH210168 4.419 6.464 8.181 0.0323 0.6966 -0.2605 16220TIP3 H110169 4.364 6.482 8.258 1.0641 -0.2322 0.7415 16220TIP3 H210170 4.507 6.490 8.208 0.6016 -0.6333 -0.7190 16221TIP3 OH210171 8.917 8.460 10.091 0.3091 0.6322 -0.0072 16221TIP3 H110172 8.995 8.404 10.095 -0.9101 -1.0729 1.2662 16221TIP3 H210173 8.939 8.536 10.146 -0.2157 -1.7111 3.8112 16222TIP3 OH210174 9.484 10.548 2.842 0.5223 -0.1664 -0.2274 16222TIP3 H110175 9.557 10.594 2.801 -0.2986 -0.1868 -1.7819 16222TIP3 H210176 9.494 10.457 2.813 0.6981 -0.4628 0.7453 16223TIP3 OH210177 4.310 10.108 9.827 0.0752 0.4319 -0.2469 16223TIP3 H110178 4.338 10.079 9.740 -0.7193 -1.3002 0.0325 16223TIP3 H210179 4.346 10.042 9.886 -0.7736 0.6867 0.5719 16224TIP3 OH210180 5.054 8.896 7.800 -0.1480 0.0708 0.1142 16224TIP3 H110181 5.001 8.927 7.873 -2.0163 -0.4437 -0.9334 16224TIP3 H210182 5.118 8.836 7.839 0.8288 2.0119 1.6380 16225TIP3 OH210183 6.975 4.038 0.558 0.3696 -0.6747 0.0458 16225TIP3 H110184 6.966 4.098 0.484 -1.9353 -1.6781 -0.5852 16225TIP3 H210185 6.937 3.956 0.528 1.1549 -1.7196 1.7145 16226TIP3 OH210186 8.299 3.070 3.890 -0.2113 -0.7597 0.1258 16226TIP3 H110187 8.391 3.078 3.913 -0.3094 -0.7527 0.5117 16226TIP3 H210188 8.298 3.008 3.817 0.3043 0.7779 -1.2477 16227TIP3 OH210189 2.142 4.555 9.021 0.8996 0.4431 -0.1390 16227TIP3 H110190 2.105 4.476 9.061 0.1334 1.1170 0.5296 16227TIP3 H210191 2.191 4.523 8.946 1.4631 -0.7691 0.7045 16228TIP3 OH210192 9.375 11.310 9.226 0.1775 -0.4763 0.0685 16228TIP3 H110193 9.381 11.276 9.136 -0.9896 1.1252 -0.6537 16228TIP3 H210194 9.466 11.320 9.253 0.5730 -2.2733 -0.3869 16229TIP3 OH210195 11.054 9.262 8.008 -0.2261 0.5815 -0.1365 16229TIP3 H110196 11.058 9.169 8.028 1.5323 0.2860 -1.5577 16229TIP3 H210197 11.123 9.301 8.061 -1.4394 1.2298 1.0199 16230TIP3 OH210198 3.957 2.370 0.951 -0.6460 0.1186 0.5554 16230TIP3 H110199 3.872 2.342 0.917 -0.8404 0.5543 0.6693 16230TIP3 H210200 3.942 2.381 1.045 -0.4843 0.2608 0.5647 16231TIP3 OH210201 8.986 6.039 2.410 0.2520 -0.1559 0.1951 16231TIP3 H110202 9.071 6.004 2.434 0.4433 -0.6903 -1.1602 16231TIP3 H210203 8.986 6.129 2.445 -0.1488 -1.2918 3.4659 16232TIP3 OH210204 4.856 8.636 0.941 -1.3089 0.1124 0.6061 16232TIP3 H110205 4.870 8.547 0.908 -1.7740 0.4710 -0.6316 16232TIP3 H210206 4.901 8.638 1.026 1.1316 -0.4824 -0.5820 16233TIP3 OH210207 9.195 4.448 10.228 -0.1685 0.0105 0.4861 16233TIP3 H110208 9.255 4.449 10.153 -0.7962 -1.7096 -0.0810 16233TIP3 H210209 9.108 4.459 10.189 -0.6181 -2.0655 0.7717 16234TIP3 OH210210 7.780 9.950 8.037 -0.1182 0.3788 0.0644 16234TIP3 H110211 7.858 9.895 8.036 -0.3169 -0.0263 2.5462 16234TIP3 H210212 7.803 10.026 8.090 -0.5077 1.7627 -1.6454 16235TIP3 OH210213 5.098 2.922 2.795 0.2054 -0.0162 0.0822 16235TIP3 H110214 5.154 2.976 2.850 1.2168 -1.1098 0.1606 16235TIP3 H210215 5.059 2.984 2.733 1.0879 0.8474 0.3626 16236TIP3 OH210216 0.878 2.037 11.003 0.2302 0.1266 0.3569 16236TIP3 H110217 0.909 2.121 11.037 -1.1810 0.5449 0.6812 16236TIP3 H210218 0.933 1.972 11.045 0.2499 0.8017 1.4070 16237TIP3 OH210219 3.762 3.282 10.129 -0.1475 -0.1202 -1.2213 16237TIP3 H110220 3.849 3.243 10.136 0.1747 0.7186 -0.1317 16237TIP3 H210221 3.708 3.214 10.090 0.9125 -0.7942 -1.5532 16238TIP3 OH210222 10.711 7.641 7.977 -0.2174 -0.2760 0.3469 16238TIP3 H110223 10.714 7.716 8.037 2.3984 0.2258 -0.2828 16238TIP3 H210224 10.794 7.595 7.991 -0.3648 -1.2359 -1.5166 16239TIP3 OH210225 8.791 1.027 4.354 -0.6230 -0.8031 0.1659 16239TIP3 H110226 8.727 1.000 4.421 0.5676 0.0453 1.7220 16239TIP3 H210227 8.743 1.089 4.300 -0.7671 1.0603 2.2690 16240TIP3 OH210228 8.230 1.533 7.721 -0.1494 -0.1856 0.5199 16240TIP3 H110229 8.146 1.509 7.762 -0.2090 0.1853 0.6111 16240TIP3 H210230 8.293 1.473 7.760 -0.1916 0.2129 1.2149 16241TIP3 OH210231 7.457 0.396 0.629 -0.2188 -0.3545 -0.5877 16241TIP3 H110232 7.460 0.387 0.724 -0.4998 0.9764 -0.4280 16241TIP3 H210233 7.482 0.310 0.595 -1.0857 -1.1234 0.6760 16242TIP3 OH210234 2.510 10.196 2.998 -0.3455 0.2685 0.6013 16242TIP3 H110235 2.586 10.231 3.045 -0.3086 1.5579 -0.3587 16242TIP3 H210236 2.491 10.113 3.041 1.7352 -0.1799 0.7528 16243TIP3 OH210237 8.584 5.329 1.255 -0.4728 -0.0602 0.4273 16243TIP3 H110238 8.583 5.240 1.289 -0.0907 -0.1752 0.1454 16243TIP3 H210239 8.526 5.378 1.314 0.6808 -0.1124 1.6602 16244TIP3 OH210240 7.387 5.216 1.974 0.1796 -0.0248 0.2040 16244TIP3 H110241 7.428 5.274 1.910 0.4503 -0.7206 -0.2658 16244TIP3 H210242 7.372 5.271 2.050 -0.9181 1.0432 -0.7411 16245TIP3 OH210243 10.668 4.897 10.808 0.5614 0.0887 -0.5379 16245TIP3 H110244 10.649 4.991 10.800 3.5966 0.7335 -1.6937 16245TIP3 H210245 10.658 4.863 10.719 -0.7887 -0.7868 -0.0750 16246TIP3 OH210246 5.432 0.355 9.238 -0.4492 -0.7531 0.6020 16246TIP3 H110247 5.486 0.314 9.306 -1.7513 -2.4990 0.6313 16246TIP3 H210248 5.354 0.301 9.233 -0.3104 -0.8593 -2.4788 16247TIP3 OH210249 5.821 0.317 0.596 -0.3465 0.9178 -0.7468 16247TIP3 H110250 5.880 0.389 0.620 1.3628 -0.4074 -0.7912 16247TIP3 H210251 5.781 0.346 0.514 -0.1020 2.0396 -0.4888 16248TIP3 OH210252 2.416 2.672 9.362 0.0177 -0.7760 0.0823 16248TIP3 H110253 2.487 2.641 9.419 0.8859 0.4707 -0.2826 16248TIP3 H210254 2.444 2.649 9.274 -0.2913 -0.7830 -0.0130 16249TIP3 OH210255 10.725 5.398 8.169 -1.0056 -0.5155 0.7083 16249TIP3 H110256 10.803 5.431 8.214 -1.0275 1.0090 -0.3203 16249TIP3 H210257 10.743 5.305 8.155 -0.4535 -0.7570 2.6683 16250TIP3 OH210258 6.509 3.066 3.113 -0.1747 -0.5059 -0.2408 16250TIP3 H110259 6.581 3.004 3.128 -0.3257 -0.4861 0.6015 16250TIP3 H210260 6.434 3.026 3.157 -0.3833 0.0564 -0.0796 16251TIP3 OH210261 1.466 5.897 10.463 -0.2399 -0.5356 -0.5043 16251TIP3 H110262 1.411 5.821 10.483 0.2670 -1.8812 -3.6426 16251TIP3 H210263 1.555 5.862 10.462 -0.1168 -0.3262 -3.4101 16252TIP3 OH210264 2.415 8.021 8.073 0.1722 0.0206 0.1181 16252TIP3 H110265 2.445 7.930 8.070 1.6636 0.4988 -1.0855 16252TIP3 H210266 2.419 8.044 8.166 2.2570 -0.4293 0.2029 16253TIP3 OH210267 7.471 8.054 8.003 0.0771 0.2583 0.7230 16253TIP3 H110268 7.500 8.129 8.055 0.7502 1.1521 -0.8853 16253TIP3 H210269 7.390 8.025 8.046 1.7708 -0.5599 3.6823 16254TIP3 OH210270 11.914 0.013 1.896 -0.0977 -0.2398 -0.1180 16254TIP3 H110271 11.934 0.105 1.914 -2.4688 0.3333 -0.0519 16254TIP3 H210272 11.964 12.160 1.818 -1.0248 1.7594 -1.3237 16255TIP3 OH210273 2.044 6.752 0.847 -0.4063 0.0238 0.1331 16255TIP3 H110274 2.127 6.768 0.892 -1.7651 1.5185 2.2917 16255TIP3 H210275 2.025 6.835 0.802 -0.2235 -0.6941 -1.3545 16256TIP3 OH210276 4.265 9.846 10.781 -0.2140 0.3943 0.1355 16256TIP3 H110277 4.257 9.832 10.686 0.7476 -1.7630 0.3135 16256TIP3 H210278 4.351 9.885 10.792 0.5859 -1.2920 0.2229 16257TIP3 OH210279 5.083 1.369 10.831 0.1051 0.4274 0.0671 16257TIP3 H110280 5.157 1.368 10.771 -0.1885 1.0896 -0.3185 16257TIP3 H210281 5.025 1.437 10.797 -0.4692 0.2291 0.6184 16258TIP3 OH210282 0.894 2.333 10.746 0.5720 0.2966 0.1845 16258TIP3 H110283 0.952 2.396 10.788 -0.6709 1.4431 0.2694 16258TIP3 H210284 0.842 2.385 10.685 -1.0473 -0.4871 0.8280 16259TIP3 OH210285 0.728 4.899 8.845 -0.4199 0.1213 0.3646 16259TIP3 H110286 0.700 4.811 8.871 -1.5294 0.1273 -0.7217 16259TIP3 H210287 0.754 4.941 8.927 1.0971 -1.5281 0.7975 16260TIP3 OH210288 2.739 11.321 7.212 0.8549 0.1915 0.3451 16260TIP3 H110289 2.652 11.321 7.173 1.6294 2.0567 -1.5791 16260TIP3 H210290 2.773 11.233 7.195 0.1487 0.1330 -0.8357 16261TIP3 OH210291 4.590 3.116 1.299 0.4132 -0.1677 0.1108 16261TIP3 H110292 4.545 3.043 1.256 0.6936 -0.4705 0.3236 16261TIP3 H210293 4.635 3.075 1.373 2.2716 -0.1283 -0.9625 16262TIP3 OH210294 6.165 6.534 9.291 0.1888 -0.0078 0.3432 16262TIP3 H110295 6.075 6.513 9.316 -0.1552 0.4205 -0.4761 16262TIP3 H210296 6.159 6.621 9.252 0.9109 -0.1015 0.0049 16263TIP3 OH210297 4.157 5.800 1.182 -0.5194 0.2033 -0.1849 16263TIP3 H110298 4.168 5.706 1.172 -1.2139 0.0747 0.2284 16263TIP3 H210299 4.068 5.811 1.214 -0.9059 1.0831 -1.4775 16264TIP3 OH210300 5.353 1.590 4.209 0.3342 0.0484 -0.0432 16264TIP3 H110301 5.269 1.601 4.255 1.3382 2.6629 1.3561 16264TIP3 H210302 5.419 1.613 4.274 1.8776 3.2692 -2.4996 16265TIP3 OH210303 10.932 4.538 9.765 -0.4833 0.2554 -0.0217 16265TIP3 H110304 10.940 4.504 9.676 0.0164 -1.8207 0.7593 16265TIP3 H210305 11.007 4.501 9.812 -1.0025 0.8989 1.3907 16266TIP3 OH210306 9.138 9.716 1.935 0.1132 0.4609 0.0697 16266TIP3 H110307 9.131 9.632 1.980 1.6679 -0.4114 -1.2351 16266TIP3 H210308 9.150 9.780 2.005 -1.1822 -0.3641 1.0898 16267TIP3 OH210309 9.874 11.503 9.611 0.4072 0.3006 0.1879 16267TIP3 H110310 9.830 11.582 9.580 1.9759 0.7292 -1.0987 16267TIP3 H210311 9.922 11.471 9.535 0.8387 -1.1586 1.0465 16268TIP3 OH210312 8.688 5.789 9.489 -0.1092 0.3081 0.1830 16268TIP3 H110313 8.644 5.848 9.428 1.5582 0.5095 -0.8933 16268TIP3 H210314 8.739 5.730 9.434 -1.0879 -1.6485 1.2769 16269TIP3 OH210315 5.895 11.563 4.046 0.1485 -0.0337 0.4169 16269TIP3 H110316 5.943 11.641 4.018 0.0135 -0.1222 -0.0721 16269TIP3 H210317 5.905 11.502 3.974 -0.7550 -0.0308 0.2753 16270TIP3 OH210318 3.501 9.702 0.907 -0.1120 0.2214 0.0426 16270TIP3 H110319 3.551 9.783 0.899 -1.0733 0.8097 -0.0966 16270TIP3 H210320 3.440 9.718 0.979 -0.5679 -0.2453 -0.2326 16271TIP3 OH210321 10.126 3.376 2.714 0.3674 0.2248 -0.0738 16271TIP3 H110322 10.122 3.465 2.748 1.6969 1.3623 -2.6277 16271TIP3 H210323 10.047 3.367 2.660 0.2246 -0.1538 0.1958 16272TIP3 OH210324 9.770 3.662 8.768 -0.1575 -0.0265 -0.2090 16272TIP3 H110325 9.834 3.729 8.794 -0.6449 0.3035 0.1553 16272TIP3 H210326 9.702 3.667 8.835 -0.0155 -1.1590 0.0484 16273TIP3 OH210327 1.419 11.339 9.033 0.3026 -0.5494 0.1593 16273TIP3 H110328 1.433 11.319 9.125 1.3922 1.1063 0.3954 16273TIP3 H210329 1.403 11.254 8.992 -1.4514 -1.2118 2.0545 16274TIP3 OH210330 1.796 7.550 7.598 -0.4972 0.6072 -0.7849 16274TIP3 H110331 1.786 7.458 7.577 -0.3710 -0.4517 3.0713 16274TIP3 H210332 1.890 7.562 7.610 -0.6465 0.7284 0.4309 16275TIP3 OH210333 6.572 9.731 10.058 -0.4325 0.1240 -0.5145 16275TIP3 H110334 6.576 9.736 9.963 0.1487 -1.4351 -0.6041 16275TIP3 H210335 6.520 9.807 10.084 -0.5826 0.5852 -2.0683 16276TIP3 OH210336 1.683 3.211 8.736 -0.0779 0.0200 -0.2303 16276TIP3 H110337 1.613 3.150 8.758 0.0495 0.3503 1.1965 16276TIP3 H210338 1.640 3.281 8.688 -1.0351 0.9299 1.8377 16277TIP3 OH210339 1.557 11.216 8.171 -0.5295 -0.3020 -0.1496 16277TIP3 H110340 1.594 11.281 8.230 0.9858 -1.1791 -0.0964 16277TIP3 H210341 1.605 11.227 8.090 -0.5882 -1.0412 -0.2896 16278TIP3 OH210342 1.143 10.671 0.144 0.2576 -0.2607 0.3245 16278TIP3 H110343 1.232 10.669 0.178 1.0766 -1.8282 -1.6715 16278TIP3 H210344 1.123 10.580 0.123 -0.7135 0.3854 -1.8725 16279TIP3 OH210345 9.902 2.459 2.647 -0.3922 -0.2447 -0.4287 16279TIP3 H110346 9.984 2.451 2.598 -0.3733 1.9759 -0.8620 16279TIP3 H210347 9.864 2.371 2.645 2.0533 -1.3848 -0.0193 16280TIP3 OH210348 9.276 7.810 10.819 -0.1295 0.1856 -0.1902 16280TIP3 H110349 9.185 7.802 10.789 -0.6514 0.1722 1.2986 16280TIP3 H210350 9.307 7.892 10.779 -0.3934 -0.4115 -1.6581 16281TIP3 OH210351 7.368 10.693 2.474 1.0056 -0.0964 0.2427 16281TIP3 H110352 7.399 10.781 2.498 -0.3313 0.3316 0.4864 16281TIP3 H210353 7.291 10.679 2.529 -2.6332 1.1329 -3.9529 16282TIP3 OH210354 4.684 6.229 2.376 0.7149 -0.0662 0.1215 16282TIP3 H110355 4.706 6.139 2.351 -0.3936 -0.3720 0.1777 16282TIP3 H210356 4.646 6.220 2.463 1.2548 0.5519 0.4214 16283TIP3 OH210357 8.470 11.749 2.585 0.7188 0.7174 -0.2161 16283TIP3 H110358 8.516 11.817 2.535 -0.4896 0.2563 -2.0871 16283TIP3 H210359 8.379 11.755 2.554 -0.1649 0.5600 2.1887 16284TIP3 OH210360 11.749 10.185 10.565 0.2359 0.3533 -0.7113 16284TIP3 H110361 11.695 10.166 10.641 -0.1018 2.1275 -0.4584 16284TIP3 H210362 11.811 10.112 10.560 0.6251 0.4481 1.5932 16285TIP3 OH210363 1.148 3.646 2.760 0.1867 -0.0975 -0.4485 16285TIP3 H110364 1.059 3.645 2.797 0.0289 -0.2382 -0.8266 16285TIP3 H210365 1.134 3.662 2.667 0.6623 1.9745 -0.2235 16286TIP3 OH210366 7.651 0.768 1.375 0.4855 -0.0805 -0.6061 16286TIP3 H110367 7.692 0.803 1.454 0.4287 -0.6322 -0.3260 16286TIP3 H210368 7.614 0.684 1.402 -0.2362 0.0912 -1.0250 16287TIP3 OH210369 8.920 8.283 2.654 0.0955 -0.8021 -0.1710 16287TIP3 H110370 8.940 8.338 2.730 -1.7690 -0.6783 0.2678 16287TIP3 H210371 8.996 8.294 2.596 -0.6289 3.1907 -0.6484 16288TIP3 OH210372 5.521 7.005 9.256 0.2044 0.1168 0.3522 16288TIP3 H110373 5.521 7.088 9.209 -1.1714 -0.1819 -0.2207 16288TIP3 H210374 5.526 6.938 9.187 0.2624 -0.2976 0.7509 16289TIP3 OH210375 5.487 6.684 9.164 0.4159 -0.0304 0.1757 16289TIP3 H110376 5.422 6.730 9.111 1.0594 -2.1955 -2.7036 16289TIP3 H210377 5.569 6.694 9.116 0.9773 -2.3594 0.5212 16290TIP3 OH210378 8.527 6.078 0.038 -0.1202 -0.3119 0.5212 16290TIP3 H110379 8.558 5.988 0.039 0.5664 -0.1031 -0.6708 16290TIP3 H210380 8.550 6.111 11.019 0.8259 1.4109 1.3716 16291TIP3 OH210381 2.652 1.348 1.533 -0.0512 -0.0807 -0.4576 16291TIP3 H110382 2.745 1.366 1.518 -0.1260 0.9290 0.1799 16291TIP3 H210383 2.610 1.434 1.528 -0.9231 -0.5051 -0.5262 16292TIP3 OH210384 5.826 1.975 2.359 0.0698 0.4248 -0.1449 16292TIP3 H110385 5.842 2.034 2.286 -3.3167 2.4545 0.5458 16292TIP3 H210386 5.768 1.907 2.323 1.9356 -1.1582 -0.3164 16293TIP3 OH210387 4.847 8.786 9.293 0.4937 0.8715 0.0094 16293TIP3 H110388 4.811 8.767 9.380 0.9746 0.3464 0.1065 16293TIP3 H210389 4.840 8.881 9.284 0.7530 0.9725 0.7651 16294TIP3 OH210390 7.536 10.331 9.727 0.0110 -0.2965 0.7051 16294TIP3 H110391 7.610 10.275 9.700 -0.9720 -0.5008 -1.9010 16294TIP3 H210392 7.561 10.418 9.698 -0.0661 -0.0661 1.3344 16295TIP3 OH210393 10.756 8.871 8.477 -0.1609 -0.1937 -0.1655 16295TIP3 H110394 10.751 8.870 8.381 4.0173 -1.3637 -0.5409 16295TIP3 H210395 10.842 8.909 8.497 -0.1889 -1.4996 3.0538 16296TIP3 OH210396 1.192 6.595 10.368 -0.0382 0.1375 -0.1681 16296TIP3 H110397 1.261 6.601 10.302 1.0608 0.1239 0.9401 16296TIP3 H210398 1.222 6.651 10.440 -2.7010 2.7445 -0.8768 16297TIP3 OH210399 2.308 12.163 2.559 0.4659 -0.0955 0.1816 16297TIP3 H110400 2.249 12.096 2.525 -0.2663 0.2994 0.6346 16297TIP3 H210401 2.294 0.070 2.502 2.1364 -0.6693 -1.0418 16298TIP3 OH210402 2.326 5.840 0.252 -0.2936 0.4027 0.3352 16298TIP3 H110403 2.398 5.903 0.261 -1.0755 1.1374 2.0955 16298TIP3 H210404 2.247 5.894 0.258 -0.9947 -0.4976 -0.5770 16299TIP3 OH210405 11.605 11.654 3.260 -0.1926 0.2398 0.3860 16299TIP3 H110406 11.594 11.708 3.181 -0.9183 1.7592 1.4777 16299TIP3 H210407 11.521 11.660 3.305 0.7948 1.0641 2.2590 16300TIP3 OH210408 6.076 2.674 9.367 -0.5566 0.1059 0.3859 16300TIP3 H110409 6.135 2.659 9.440 1.6145 0.4832 -1.1828 16300TIP3 H210410 6.126 2.729 9.306 -1.1404 -2.4384 -2.6521 16301TIP3 OH210411 2.299 3.473 2.538 0.6011 -0.3758 0.2408 16301TIP3 H110412 2.245 3.548 2.513 -0.6317 -0.7071 1.7565 16301TIP3 H210413 2.387 3.509 2.547 0.1813 0.7073 0.1279 16302TIP3 OH210414 7.033 10.137 1.961 -0.4940 0.0484 0.2679 16302TIP3 H110415 7.033 10.044 1.984 -0.4063 -0.0246 -0.0234 16302TIP3 H210416 7.072 10.181 2.037 2.0993 -0.4386 -0.6740 16303TIP3 OH210417 5.743 0.488 4.087 -0.4750 0.1142 0.2680 16303TIP3 H110418 5.831 0.453 4.074 -0.3718 -1.1380 3.6145 16303TIP3 H210419 5.687 0.411 4.096 -1.8288 0.9019 -0.9304 16304TIP3 OH210420 8.023 10.624 1.198 0.4980 0.1275 0.0227 16304TIP3 H110421 7.929 10.635 1.202 0.4802 0.1540 -0.4570 16304TIP3 H210422 8.038 10.532 1.219 0.2051 -0.4064 -1.9059 16305TIP3 OH210423 6.904 0.015 2.326 -0.0495 -0.0816 -0.2595 16305TIP3 H110424 6.970 0.083 2.341 -1.1621 0.7599 1.1534 16305TIP3 H210425 6.920 12.153 2.236 2.1432 0.1611 -0.0207 16306TIP3 OH210426 1.846 6.023 10.316 -0.2386 -0.4018 -0.4082 16306TIP3 H110427 1.935 6.012 10.350 -0.0615 1.4486 -0.1718 16306TIP3 H210428 1.797 5.950 10.353 0.8299 -0.5857 0.7061 16307TIP3 OH210429 5.620 6.167 2.824 -0.0259 0.2944 -0.1513 16307TIP3 H110430 5.536 6.147 2.866 -0.4060 0.0898 -1.0035 16307TIP3 H210431 5.686 6.138 2.888 -0.5576 2.3177 1.4326 16308TIP3 OH210432 0.335 7.477 9.688 -0.1184 -1.1205 0.4858 16308TIP3 H110433 0.398 7.424 9.736 0.3844 0.0003 1.1024 16308TIP3 H210434 0.363 7.470 9.597 0.6224 -1.0050 0.6991 16309TIP3 OH210435 9.718 3.847 0.786 -0.1184 0.0546 0.5635 16309TIP3 H110436 9.656 3.901 0.836 -1.8652 -1.4722 0.1819 16309TIP3 H210437 9.674 3.832 0.702 0.9943 -0.7102 0.0930 16310TIP3 OH210438 12.068 0.921 11.022 -0.2456 0.0118 0.2848 16310TIP3 H110439 12.028 0.851 10.971 0.5096 0.5183 -1.0747 16310TIP3 H210440 12.088 0.882 0.039 -0.5945 -1.1630 -0.1574 16311TIP3 OH210441 3.279 3.117 8.283 -0.3514 0.3394 0.1670 16311TIP3 H110442 3.297 3.035 8.236 1.0730 0.5615 0.2979 16311TIP3 H210443 3.284 3.185 8.216 0.5044 0.5317 0.4229 16312TIP3 OH210444 11.262 4.502 10.828 -0.7031 0.6763 0.1585 16312TIP3 H110445 11.237 4.560 10.755 -1.3336 -0.2643 -0.3914 16312TIP3 H210446 11.318 4.436 10.788 -1.2446 0.0140 0.4697 16313TIP3 OH210447 10.325 2.026 8.149 0.0170 -0.1148 0.7216 16313TIP3 H110448 10.305 1.997 8.060 0.0552 -1.0367 1.0052 16313TIP3 H210449 10.256 2.089 8.170 0.2960 0.4916 -0.1380 16314TIP3 OH210450 5.147 2.823 0.088 -0.2267 -0.5944 -0.0996 16314TIP3 H110451 5.234 2.784 0.079 -0.8001 -1.4951 -2.0293 16314TIP3 H210452 5.120 2.844 11.067 -0.6428 2.8277 0.6661 16315TIP3 OH210453 7.436 8.067 8.716 -0.1371 -0.1266 1.1265 16315TIP3 H110454 7.491 8.144 8.732 0.5040 -0.9632 3.3650 16315TIP3 H210455 7.499 7.998 8.695 -0.6236 -0.3286 0.3011 16316TIP3 OH210456 11.877 5.960 10.303 -0.9678 -0.6278 -0.3516 16316TIP3 H110457 11.845 5.923 10.386 -0.4896 0.1120 0.1782 16316TIP3 H210458 11.797 5.982 10.255 -1.2826 0.1171 0.4650 16317TIP3 OH210459 7.413 11.798 9.660 0.2970 -0.4000 0.6009 16317TIP3 H110460 7.473 11.726 9.678 2.6853 1.1181 -0.8401 16317TIP3 H210461 7.415 11.808 9.565 -0.6107 1.0828 0.7036 16318TIP3 OH210462 9.661 3.250 9.625 0.0917 0.2287 0.5735 16318TIP3 H110463 9.597 3.303 9.671 -0.1032 1.3349 -0.8850 16318TIP3 H210464 9.745 3.275 9.662 -0.0925 0.8261 0.5966 16319TIP3 OH210465 2.946 6.696 8.404 0.8076 -0.1347 -0.0561 16319TIP3 H110466 3.023 6.751 8.391 0.1696 1.0159 0.8180 16319TIP3 H210467 2.876 6.758 8.426 -0.5130 -1.0830 -1.3711 16320TIP3 OH210468 5.263 10.374 10.573 0.0023 -0.1979 -0.1115 16320TIP3 H110469 5.351 10.338 10.579 0.2161 0.3101 -0.1505 16320TIP3 H210470 5.251 10.422 10.655 0.0293 0.3150 -0.3992 16321TIP3 OH210471 6.702 6.490 2.303 0.2714 0.3408 -0.1460 16321TIP3 H110472 6.777 6.544 2.278 1.6459 -1.5773 -0.4442 16321TIP3 H210473 6.656 6.541 2.369 1.1879 2.0588 -0.7631 16322TIP3 OH210474 8.281 11.622 10.695 0.4812 -0.0034 0.8847 16322TIP3 H110475 8.339 11.582 10.761 1.2848 -2.6614 -1.2397 16322TIP3 H210476 8.340 11.657 10.629 -0.3235 1.0327 0.7021 16323TIP3 OH210477 7.618 1.581 3.588 0.2244 -0.0038 -0.2072 16323TIP3 H110478 7.676 1.550 3.658 -0.9554 0.7155 1.1477 16323TIP3 H210479 7.538 1.608 3.633 -0.6366 0.3601 -1.8676 16324TIP3 OH210480 8.522 10.614 10.963 -0.2402 -0.2925 -0.2540 16324TIP3 H110481 8.432 10.645 10.949 -0.7138 -1.2360 0.5754 16324TIP3 H210482 8.514 10.549 11.033 1.2671 0.4451 0.6507 16325TIP3 OH210483 10.655 7.705 2.930 0.4482 -0.3077 0.3495 16325TIP3 H110484 10.701 7.783 2.899 0.8640 -1.5554 -2.5544 16325TIP3 H210485 10.714 7.666 2.995 2.2167 -0.3335 -1.1790 16326TIP3 OH210486 0.892 2.953 10.072 -0.3586 0.6647 0.7276 16326TIP3 H110487 0.943 3.007 10.012 1.1959 -0.4198 1.0005 16326TIP3 H210488 0.819 2.920 10.020 -0.7847 2.2203 0.3103 16327TIP3 OH210489 3.250 8.553 7.889 1.0389 0.7691 0.7402 16327TIP3 H110490 3.174 8.548 7.946 -0.0533 2.4578 -0.4943 16327TIP3 H210491 3.249 8.470 7.840 0.2760 0.5784 1.0658 16328TIP3 OH210492 3.336 7.003 8.047 0.2145 -0.6473 -0.3287 16328TIP3 H110493 3.364 6.950 8.121 0.7884 0.6191 0.4014 16328TIP3 H210494 3.407 7.066 8.035 0.2392 -0.9678 -2.1166 16329TIP3 OH210495 11.251 7.743 9.034 0.0952 -0.1515 -0.4597 16329TIP3 H110496 11.168 7.697 9.033 -0.0349 -0.1098 -4.0504 16329TIP3 H210497 11.235 7.821 9.087 -2.0877 -0.3163 -0.7928 16330TIP3 OH210498 1.296 9.917 0.514 -0.6722 1.1933 -0.0790 16330TIP3 H110499 1.226 9.981 0.528 -0.4309 1.1632 1.3998 16330TIP3 H210500 1.328 9.936 0.425 -2.9357 0.8009 -1.0488 16331TIP3 OH210501 9.325 6.922 9.039 -0.5058 0.3143 -0.4363 16331TIP3 H110502 9.298 6.833 9.019 -1.0404 0.2535 0.4769 16331TIP3 H210503 9.420 6.922 9.024 -0.2027 -0.8990 1.1783 16332TIP3 OH210504 4.085 3.991 2.159 -0.0940 -0.2718 -0.1576 16332TIP3 H110505 4.109 3.910 2.202 0.3139 -0.3889 -0.5988 16332TIP3 H210506 4.097 4.059 2.226 -0.9552 -0.6289 0.3763 16333TIP3 OH210507 9.406 2.723 3.094 -0.5813 0.0428 0.2228 16333TIP3 H110508 9.420 2.788 3.026 -1.9116 -1.1240 -1.2550 16333TIP3 H210509 9.368 2.771 3.167 2.8254 1.7185 1.0849 16334TIP3 OH210510 10.252 9.864 10.550 -0.3544 0.3871 -0.3758 16334TIP3 H110511 10.165 9.838 10.579 -0.0582 0.9361 1.1103 16334TIP3 H210512 10.237 9.934 10.487 -0.9744 1.4374 0.8990 16335TIP3 OH210513 1.212 10.998 0.921 0.0450 0.2993 -0.0212 16335TIP3 H110514 1.159 10.948 0.860 1.3750 -0.3920 -0.6501 16335TIP3 H210515 1.302 10.970 0.904 0.7677 2.3034 0.1616 16336TIP3 OH210516 9.798 0.524 9.784 0.4309 0.1225 -0.5055 16336TIP3 H110517 9.805 0.432 9.809 -2.2743 0.3405 1.6410 16336TIP3 H210518 9.722 0.527 9.725 -0.5052 1.0989 0.6912 16337TIP3 OH210519 5.047 2.808 9.433 0.2035 0.1415 0.4302 16337TIP3 H110520 5.115 2.784 9.495 0.8718 0.3376 -0.2177 16337TIP3 H210521 4.998 2.727 9.417 -0.2546 0.1785 1.5293 16338TIP3 OH210522 3.310 8.240 2.403 -0.0368 0.3868 0.3503 16338TIP3 H110523 3.354 8.174 2.349 0.6282 2.1777 -1.4233 16338TIP3 H210524 3.221 8.245 2.368 -0.0917 0.4396 0.4950 16339TIP3 OH210525 10.924 7.319 9.404 -0.4280 -0.3178 -0.0278 16339TIP3 H110526 10.928 7.414 9.415 0.8117 -0.3269 -0.3422 16339TIP3 H210527 10.941 7.284 9.491 -0.5062 -0.2640 0.0101 16340TIP3 OH210528 4.626 0.946 1.697 0.1037 -0.0328 -0.0852 16340TIP3 H110529 4.562 0.963 1.767 -2.6267 -0.4945 -2.3031 16340TIP3 H210530 4.633 0.851 1.693 0.4899 0.0013 -0.2440 16341TIP3 OH210531 2.270 9.672 7.559 0.1267 -0.0003 -0.0811 16341TIP3 H110532 2.231 9.745 7.608 -0.6633 0.2714 -1.0761 16341TIP3 H210533 2.362 9.696 7.551 -0.0346 0.6829 -0.0098 16342TIP3 OH210534 4.044 1.980 2.362 0.3832 -0.3435 1.0387 16342TIP3 H110535 4.113 1.986 2.296 -0.7956 -1.4353 -0.3716 16342TIP3 H210536 4.081 1.923 2.430 1.4334 0.3802 1.0924 16343TIP3 OH210537 6.267 11.616 0.194 -0.2734 -0.0376 -0.4275 16343TIP3 H110538 6.336 11.583 0.137 0.1899 0.2239 -0.0238 16343TIP3 H210539 6.214 11.539 0.215 -0.3255 -0.1706 -1.0444 16344TIP3 OH210540 1.834 2.723 10.084 -0.4072 -0.2716 -0.4434 16344TIP3 H110541 1.780 2.752 10.157 -2.2918 -2.7720 -0.6958 16344TIP3 H210542 1.915 2.692 10.124 -0.7337 -0.0346 0.4029 16345TIP3 OH210543 4.060 10.183 1.283 -0.9958 0.1588 -0.5011 16345TIP3 H110544 4.146 10.182 1.325 -1.2777 0.0722 0.0859 16345TIP3 H210545 4.016 10.105 1.316 -1.6093 0.6429 -0.1479 16346TIP3 OH210546 3.437 3.932 1.706 0.1216 0.1036 -0.2637 16346TIP3 H110547 3.376 3.959 1.637 0.7884 0.1177 -0.8509 16346TIP3 H210548 3.387 3.868 1.758 -0.9410 1.2726 0.2158 16347TIP3 OH210549 2.777 7.913 9.992 -0.2220 -0.3392 0.1407 16347TIP3 H110550 2.820 7.948 9.914 -2.0891 -0.6263 -1.0806 16347TIP3 H210551 2.826 7.833 10.013 0.7402 0.1247 -0.2790 16348TIP3 OH210552 8.451 7.924 8.371 -0.0048 0.0541 0.0031 16348TIP3 H110553 8.503 7.999 8.400 -1.8210 1.3186 0.1681 16348TIP3 H210554 8.368 7.934 8.416 -1.9518 0.5395 -3.3860 16349TIP3 OH210555 4.257 4.061 9.178 0.1763 0.3263 -0.4413 16349TIP3 H110556 4.319 4.120 9.221 -1.6555 2.9496 -1.1659 16349TIP3 H210557 4.257 3.982 9.233 3.2382 0.6594 0.1889 16350TIP3 OH210558 6.298 6.605 1.208 -0.6141 0.0246 0.4116 16350TIP3 H110559 6.374 6.624 1.153 1.0307 0.3146 2.6447 16350TIP3 H210560 6.229 6.660 1.172 0.3917 0.2498 -1.3102 16351TIP3 OH210561 10.995 11.954 10.623 -0.2050 -0.9027 0.4784 16351TIP3 H110562 10.966 11.875 10.669 0.4594 -0.8658 0.9760 16351TIP3 H210563 10.915 12.003 10.606 -0.4777 -0.8920 1.6664 16352TIP3 OH210564 11.408 2.396 9.045 0.1309 0.2958 -0.3257 16352TIP3 H110565 11.433 2.345 8.968 -0.4572 0.3211 -0.5376 16352TIP3 H210566 11.313 2.399 9.042 0.0809 -0.0677 0.6499 16353TIP3 OH210567 4.396 10.638 7.981 0.4052 -0.4757 0.2146 16353TIP3 H110568 4.407 10.703 8.051 1.3140 0.0334 -0.3721 16353TIP3 H210569 4.343 10.683 7.915 -2.4753 -1.7425 1.5178 16354TIP3 OH210570 1.114 12.142 7.929 -0.2096 -0.4661 -0.0119 16354TIP3 H110571 1.033 12.129 7.880 -0.1629 1.3288 -0.6414 16354TIP3 H210572 1.114 12.071 7.994 -1.8867 -0.9647 -0.4952 16355TIP3 OH210573 6.649 10.038 10.501 0.0839 0.2577 0.0652 16355TIP3 H110574 6.652 10.023 10.407 -0.1110 1.2275 -0.1074 16355TIP3 H210575 6.729 10.088 10.520 0.2652 -0.1810 0.4580 16356TIP3 OH210576 4.785 9.310 2.930 -0.2012 -0.0132 -0.3361 16356TIP3 H110577 4.759 9.255 3.004 -0.0414 0.3941 0.0287 16356TIP3 H210578 4.840 9.254 2.876 -1.4570 -0.7493 -0.8795 16357TIP3 OH210579 9.902 7.952 1.601 0.4419 0.1869 0.0089 16357TIP3 H110580 9.911 7.941 1.695 0.3996 1.3341 0.1628 16357TIP3 H210581 9.980 7.911 1.564 0.3018 -0.5505 0.5135 16358TIP3 OH210582 1.152 11.351 10.693 0.1302 0.4094 0.0449 16358TIP3 H110583 1.233 11.391 10.723 0.5578 -0.9135 0.7303 16358TIP3 H210584 1.089 11.370 10.762 -0.0224 0.9991 -0.2483 16359TIP3 OH210585 9.527 3.253 2.102 0.3436 0.4078 0.3290 16359TIP3 H110586 9.534 3.163 2.133 -0.2289 0.3545 0.3187 16359TIP3 H210587 9.456 3.250 2.038 1.5333 0.5086 -1.0335 16360TIP3 OH210588 2.624 6.524 0.522 0.0047 -0.5003 -0.5056 16360TIP3 H110589 2.654 6.504 0.433 0.0965 0.1251 -0.6157 16360TIP3 H210590 2.543 6.475 0.532 1.0604 -2.2796 -0.1910 16361TIP3 OH210591 4.675 3.701 8.783 -0.1819 0.1416 0.1748 16361TIP3 H110592 4.593 3.737 8.751 0.1564 -0.8940 -2.0299 16361TIP3 H210593 4.730 3.692 8.705 1.6722 -0.1505 1.4245 16362TIP3 OH210594 0.488 7.526 10.522 0.2348 0.2743 0.5196 16362TIP3 H110595 0.509 7.550 10.612 -0.9585 -1.0310 1.2000 16362TIP3 H210596 0.530 7.441 10.509 1.4453 0.9994 -0.6231 16363TIP3 OH210597 8.420 5.934 2.372 -0.0347 0.9406 -0.1999 16363TIP3 H110598 8.356 5.871 2.338 0.3625 -0.4116 1.4519 16363TIP3 H210599 8.498 5.920 2.319 0.1404 -0.1752 0.3343 16364TIP3 OH210600 10.061 3.243 1.070 -0.3383 0.2975 -0.4670 16364TIP3 H110601 9.993 3.270 1.131 0.4738 1.7444 -0.1482 16364TIP3 H210602 10.142 3.246 1.121 0.0859 -0.5155 -1.0709 16365TIP3 OH210603 5.029 1.734 8.811 -0.3055 0.0821 -0.0321 16365TIP3 H110604 5.114 1.773 8.834 -0.8376 1.1078 0.2104 16365TIP3 H210605 5.050 1.673 8.740 0.8166 -0.5433 0.7799 16366TIP3 OH210606 4.750 7.838 10.384 -0.1339 -0.3016 -0.8015 16366TIP3 H110607 4.674 7.791 10.351 0.5581 0.5119 -3.8987 16366TIP3 H210608 4.817 7.772 10.395 -0.9767 -0.9114 1.2660 16367TIP3 OH210609 7.422 3.417 9.461 -0.3029 -0.1325 0.3879 16367TIP3 H110610 7.341 3.467 9.474 -0.7301 -0.9433 0.9703 16367TIP3 H210611 7.471 3.428 9.543 -0.5821 -0.9637 0.6816 16368TIP3 OH210612 10.746 1.430 9.722 0.0617 -1.3222 -0.3995 16368TIP3 H110613 10.722 1.393 9.636 -2.2917 -2.5264 0.6897 16368TIP3 H210614 10.733 1.524 9.712 0.1350 -1.4106 -1.4445 16369TIP3 OH210615 4.180 2.895 2.629 -0.5457 -0.0445 0.3315 16369TIP3 H110616 4.164 2.813 2.677 0.9707 -0.6377 -0.1126 16369TIP3 H210617 4.217 2.953 2.695 -0.1680 -0.2437 0.2971 16370TIP3 OH210618 8.287 9.825 1.309 -0.0764 -0.3253 -0.1420 16370TIP3 H110619 8.322 9.773 1.382 0.0785 1.2935 0.9767 16370TIP3 H210620 8.353 9.818 1.241 1.0415 0.2851 0.8560 16371TIP3 OH210621 6.788 9.499 10.598 -0.3123 0.1209 0.4789 16371TIP3 H110622 6.756 9.421 10.553 -0.4718 -0.0264 0.8436 16371TIP3 H210623 6.733 9.570 10.565 -0.4121 0.0172 0.4211 16372TIP3 OH210624 5.831 10.999 2.046 -0.4315 -0.4877 0.0680 16372TIP3 H110625 5.911 10.951 2.069 -1.6088 -2.6252 -0.0493 16372TIP3 H210626 5.763 10.961 2.103 -1.4099 1.2554 0.1478 16373TIP3 OH210627 3.638 7.847 2.756 -0.1158 -0.0396 0.3781 16373TIP3 H110628 3.573 7.903 2.799 0.8235 0.3033 1.3670 16373TIP3 H210629 3.586 7.793 2.696 -1.2198 0.7872 0.5540 16374TIP3 OH210630 10.087 6.349 9.329 0.4439 -0.0666 -0.7978 16374TIP3 H110631 10.100 6.434 9.370 2.1322 -0.0195 -1.3236 16374TIP3 H210632 10.149 6.349 9.256 -1.3270 -0.7619 -2.3900 16375TIP3 OH210633 2.993 8.802 3.235 -0.4327 -0.2417 0.0064 16375TIP3 H110634 2.987 8.897 3.241 -1.6203 -0.2850 -0.2411 16375TIP3 H210635 3.077 8.780 3.275 -0.2731 0.8872 0.3087 16376TIP3 OH210636 5.478 2.007 1.255 -0.0866 0.3779 0.3704 16376TIP3 H110637 5.500 2.016 1.163 0.5159 3.0024 0.6838 16376TIP3 H210638 5.517 2.084 1.297 -0.6682 -0.5288 2.7561 16377TIP3 OH210639 6.968 4.799 8.414 -0.1112 0.8887 0.3545 16377TIP3 H110640 6.936 4.825 8.328 -0.5213 0.7497 0.4636 16377TIP3 H210641 6.975 4.881 8.463 -0.0410 0.9473 0.2477 16378TIP3 OH210642 7.669 7.604 3.907 -0.0537 -0.2576 0.4396 16378TIP3 H110643 7.605 7.602 3.836 -0.3563 -0.2867 0.7087 16378TIP3 H210644 7.656 7.689 3.949 1.4810 0.6121 -0.7483 16379TIP3 OH210645 10.350 12.167 9.334 -0.8463 0.2837 0.0176 16379TIP3 H110646 10.286 0.070 9.330 -2.8774 -1.4660 -0.3950 16379TIP3 H210647 10.426 0.038 9.378 -0.7182 3.4801 -2.6681 16380TIP3 OH210648 10.822 8.135 0.219 0.0346 -0.1054 0.1709 16380TIP3 H110649 10.762 8.122 0.293 0.9817 -0.6545 0.8554 16380TIP3 H210650 10.777 8.198 0.163 -1.1077 -0.3719 0.7583 16381TIP3 OH210651 1.753 3.428 9.700 0.0006 0.7034 0.3625 16381TIP3 H110652 1.688 3.358 9.707 0.2052 0.3563 -0.9367 16381TIP3 H210653 1.721 3.496 9.759 -2.0001 0.8690 -0.8150 16382TIP3 OH210654 9.465 9.039 9.329 -0.3071 -0.3253 -0.0545 16382TIP3 H110655 9.532 8.976 9.355 -0.0301 0.6024 1.6168 16382TIP3 H210656 9.433 9.075 9.411 -1.4174 0.7302 -0.9194 16383TIP3 OH210657 2.193 11.469 0.597 -0.2747 0.4763 -0.1247 16383TIP3 H110658 2.208 11.439 0.687 2.1088 0.0833 -0.5869 16383TIP3 H210659 2.173 11.562 0.606 -1.6122 0.1219 0.8948 16384TIP3 OH210660 0.818 0.383 10.644 -0.1213 0.1153 0.0276 16384TIP3 H110661 0.766 0.413 10.718 -0.2362 -1.4880 0.6486 16384TIP3 H210662 0.857 0.301 10.674 1.1934 0.2863 -1.1155 16385TIP3 OH210663 6.309 11.850 1.965 -0.3229 0.2342 0.4320 16385TIP3 H110664 6.339 11.874 1.878 -0.0211 -0.0033 0.4692 16385TIP3 H210665 6.251 11.922 1.991 -1.0055 -0.0537 -0.2599 16386TIP3 OH210666 10.812 1.166 8.799 0.5469 -0.0880 -0.0094 16386TIP3 H110667 10.818 1.089 8.743 -1.4372 -0.6415 0.4526 16386TIP3 H210668 10.719 1.188 8.800 1.0131 2.0676 0.2334 16387TIP3 OH210669 4.472 11.688 7.501 -0.2158 -0.4339 0.7354 16387TIP3 H110670 4.472 11.634 7.581 0.2885 0.4890 1.3840 16387TIP3 H210671 4.554 11.737 7.506 -2.3943 3.5177 2.3868 16388TIP3 OH210672 1.751 0.219 8.435 0.6169 -0.1456 0.3365 16388TIP3 H110673 1.833 0.227 8.483 -0.6351 -0.6033 2.6751 16388TIP3 H210674 1.742 0.125 8.418 0.0312 -0.2523 1.1648 16389TIP3 OH210675 9.931 0.116 7.004 -0.4298 -0.2607 -0.0175 16389TIP3 H110676 9.939 0.057 7.079 1.2430 1.1295 0.9701 16389TIP3 H210677 10.019 0.151 6.991 -1.6216 3.6699 0.8989 16390TIP3 OH210678 1.963 2.706 9.620 -0.5192 -0.1948 -0.4032 16390TIP3 H110679 2.033 2.765 9.651 -0.5772 0.3481 -1.2643 16390TIP3 H210680 1.918 2.757 9.553 -2.6868 0.0285 1.1135 16391TIP3 OH210681 6.154 4.432 7.657 0.5122 -0.5477 0.2831 16391TIP3 H110682 6.196 4.518 7.666 -0.6736 0.0846 -0.0943 16391TIP3 H210683 6.061 4.450 7.662 0.2203 -1.7303 -0.6009 16392TIP3 OH210684 3.828 1.038 3.729 0.1160 0.2762 0.2836 16392TIP3 H110685 3.801 0.983 3.802 -0.2086 -0.6572 -0.5169 16392TIP3 H210686 3.771 1.114 3.734 -0.4803 -0.1731 0.5081 16393TIP3 OH210687 11.456 7.668 0.022 -0.3560 -0.0398 0.2897 16393TIP3 H110688 11.405 7.595 11.055 -0.7132 -2.2687 4.8047 16393TIP3 H210689 11.396 7.714 0.081 1.4667 0.1121 2.1585 16394TIP3 OH210690 10.125 5.972 2.098 0.2338 -0.1733 -0.4285 16394TIP3 H110691 10.140 5.878 2.107 -2.5539 -0.7624 -1.0733 16394TIP3 H210692 10.127 6.006 2.188 2.3178 -0.5778 -0.2613 16395TIP3 OH210693 3.388 0.981 10.368 0.1516 0.2483 -0.2787 16395TIP3 H110694 3.351 1.067 10.346 1.6446 0.6022 -1.6652 16395TIP3 H210695 3.360 0.965 10.458 0.5872 2.6373 0.3712 16396TIP3 OH210696 0.639 0.772 2.136 -0.7663 0.1208 0.1424 16396TIP3 H110697 0.658 0.708 2.205 0.1817 1.2811 1.0081 16396TIP3 H210698 0.625 0.719 2.057 0.0132 -1.1486 0.8150 16397TIP3 OH210699 5.224 0.984 4.639 -0.1615 0.5394 -0.3852 16397TIP3 H110700 5.155 1.018 4.583 -1.2175 -0.8201 0.0334 16397TIP3 H210701 5.265 0.914 4.588 -2.2169 -1.8488 1.0337 16398TIP3 OH210702 4.791 9.324 8.196 0.5690 -0.1613 0.0430 16398TIP3 H110703 4.846 9.303 8.120 1.3226 0.6452 0.3441 16398TIP3 H210704 4.703 9.334 8.161 0.7632 -0.6185 -0.5871 16399TIP3 OH210705 11.327 1.371 1.385 0.3334 0.0115 -0.3881 16399TIP3 H110706 11.255 1.395 1.326 -0.2543 1.1289 0.7220 16399TIP3 H210707 11.398 1.431 1.362 0.5364 -0.3619 -0.7511 16400TIP3 OH210708 11.593 4.424 10.209 -0.1314 -0.3351 -0.4049 16400TIP3 H110709 11.650 4.393 10.280 2.6464 -0.4229 -2.5336 16400TIP3 H210710 11.523 4.471 10.254 2.0798 0.5715 2.3886 16401TIP3 OH210711 6.549 9.731 1.177 -0.5485 -0.2732 -0.0582 16401TIP3 H110712 6.588 9.644 1.175 -1.4196 -0.6665 -0.7157 16401TIP3 H210713 6.539 9.751 1.270 0.5597 -0.4455 0.1142 16402TIP3 OH210714 2.645 1.013 9.822 0.0448 -0.0473 -0.3677 16402TIP3 H110715 2.726 0.967 9.803 0.7527 2.0671 -3.1403 16402TIP3 H210716 2.586 0.988 9.750 -0.3534 1.4494 -0.5999 16403TIP3 OH210717 8.818 11.795 7.793 0.3312 0.4275 0.5576 16403TIP3 H110718 8.838 11.888 7.803 0.1748 0.3874 1.3361 16403TIP3 H210719 8.725 11.793 7.770 0.5311 0.4958 -0.2618 16404TIP3 OH210720 8.881 4.489 3.948 -0.2586 -0.1858 -0.6887 16404TIP3 H110721 8.836 4.573 3.946 -0.5840 -0.3610 -0.9205 16404TIP3 H210722 8.858 4.452 4.033 2.4113 1.2909 0.8197 16405TIP3 OH210723 3.966 9.119 0.631 0.3725 0.5981 0.0123 16405TIP3 H110724 3.871 9.116 0.619 0.2174 0.9235 1.0007 16405TIP3 H210725 4.001 9.140 0.545 -0.3745 -0.5795 -0.6003 16406TIP3 OH210726 6.178 4.498 1.340 -0.6749 -0.6095 -0.6889 16406TIP3 H110727 6.258 4.452 1.366 0.8162 0.8688 -2.4625 16406TIP3 H210728 6.161 4.559 1.412 0.1836 -0.4586 -0.6098 16407TIP3 OH210729 4.391 2.007 2.216 0.1076 -0.2106 -0.3611 16407TIP3 H110730 4.481 2.020 2.187 0.0022 0.7822 -0.2932 16407TIP3 H210731 4.358 1.937 2.160 0.5335 0.2829 -1.2653 16408TIP3 OH210732 10.631 9.924 1.776 0.0001 -0.2351 0.0402 16408TIP3 H110733 10.670 9.874 1.704 1.3013 0.9160 -0.1004 16408TIP3 H210734 10.613 10.010 1.738 1.5037 0.6652 1.2935 16409TIP3 OH210735 3.172 4.905 1.539 -0.2633 -0.1009 0.1247 16409TIP3 H110736 3.135 4.931 1.454 0.6974 0.5247 -0.1227 16409TIP3 H210737 3.182 4.810 1.533 1.2273 0.1036 -1.0728 16410TIP3 OH210738 8.635 4.449 9.994 0.0517 -0.3339 0.2236 16410TIP3 H110739 8.639 4.353 9.997 -1.3207 -0.4994 -1.8808 16410TIP3 H210740 8.557 4.469 9.944 0.1371 1.9347 0.8741 16411TIP3 OH210741 7.707 2.321 1.884 0.3736 -0.1500 -0.3936 16411TIP3 H110742 7.688 2.255 1.950 -1.6038 0.1528 -0.6072 16411TIP3 H210743 7.726 2.400 1.935 -0.2133 -0.1486 -0.1689 16412TIP3 OH210744 10.068 1.620 7.895 0.4110 0.3027 -0.1113 16412TIP3 H110745 10.140 1.556 7.901 0.4388 0.2837 -0.6412 16412TIP3 H210746 10.013 1.600 7.970 1.4111 0.8776 0.8124 16413TIP3 OH210747 8.163 2.623 8.303 -0.2064 0.6348 -0.0907 16413TIP3 H110748 8.153 2.535 8.337 -0.4908 0.7069 0.0134 16413TIP3 H210749 8.203 2.611 8.217 1.5789 0.5181 0.7225 16414TIP3 OH210750 7.911 6.268 10.645 -0.3805 -0.6180 0.0873 16414TIP3 H110751 7.885 6.308 10.728 -1.3213 -1.8791 0.4404 16414TIP3 H210752 7.960 6.336 10.599 -2.4634 1.1598 0.3554 16415TIP3 OH210753 3.834 0.856 8.459 0.0513 -0.3467 0.3312 16415TIP3 H110754 3.815 0.947 8.483 -0.6220 -0.7344 1.3407 16415TIP3 H210755 3.798 0.847 8.371 0.7111 0.5403 -0.0431 16416TIP3 OH210756 10.917 6.715 0.299 0.4375 0.3674 0.0120 16416TIP3 H110757 10.982 6.737 0.233 0.4179 1.0870 0.2261 16416TIP3 H210758 10.848 6.670 0.251 1.0010 -0.2357 -0.2479 16417TIP3 OH210759 11.886 1.317 7.495 -0.4761 -0.9501 0.1611 16417TIP3 H110760 11.827 1.312 7.570 -2.7392 0.1625 -1.4413 16417TIP3 H210761 11.923 1.405 7.500 0.2008 -1.2419 0.5095 16418TIP3 OH210762 11.636 10.253 9.033 -0.1482 -0.0223 0.4784 16418TIP3 H110763 11.565 10.250 8.968 0.3860 -1.3958 -0.0834 16418TIP3 H210764 11.611 10.188 9.098 -0.4816 1.0744 1.4724 16419TIP3 OH210765 6.533 1.814 1.392 0.4039 0.0550 -0.9364 16419TIP3 H110766 6.499 1.727 1.368 -1.7731 0.2290 1.0672 16419TIP3 H210767 6.499 1.828 1.481 1.7859 2.4381 -0.7196 16420TIP3 OH210768 10.632 8.578 2.071 -0.1456 0.6206 -0.4765 16420TIP3 H110769 10.541 8.593 2.044 0.0381 0.3617 -1.2828 16420TIP3 H210770 10.684 8.598 1.993 0.2390 -2.4599 -1.1725 16421TIP3 OH210771 11.611 9.987 8.761 0.1805 0.3073 0.1106 16421TIP3 H110772 11.667 10.062 8.742 -1.0388 1.0321 -0.7573 16421TIP3 H210773 11.613 9.935 8.681 -1.1845 0.8893 -0.3337 16422TIP3 OH210774 2.174 1.174 1.600 -0.6143 -0.0437 0.1487 16422TIP3 H110775 2.124 1.121 1.539 0.3958 0.0138 -0.7628 16422TIP3 H210776 2.194 1.116 1.673 0.7171 -1.0418 -0.9603 16423TIP3 OH210777 5.337 8.426 8.460 -0.1351 0.2120 0.6769 16423TIP3 H110778 5.427 8.394 8.468 -0.0320 -0.2955 -1.7851 16423TIP3 H210779 5.284 8.347 8.447 -1.1126 0.4305 2.8363 16424TIP3 OH210780 2.340 10.730 9.290 -0.2025 0.2330 -0.1020 16424TIP3 H110781 2.361 10.668 9.221 -2.0354 0.1773 -0.6723 16424TIP3 H210782 2.254 10.765 9.265 0.2917 2.2081 0.7540 16425TIP3 OH210783 4.134 5.282 1.476 0.6738 -0.0599 -0.1229 16425TIP3 H110784 4.222 5.255 1.448 1.2349 -0.6919 2.0774 16425TIP3 H210785 4.145 5.308 1.567 -1.2534 0.8575 -0.1132 16426TIP3 OH210786 9.261 8.666 2.318 0.2777 0.1154 -0.5680 16426TIP3 H110787 9.348 8.630 2.301 0.2345 -1.7509 2.4611 16426TIP3 H210788 9.276 8.740 2.377 0.0130 2.6337 -3.4181 16427TIP3 OH210789 7.042 3.861 4.063 0.5436 -0.6860 0.7209 16427TIP3 H110790 7.014 3.781 4.108 -0.0376 -0.4074 0.8601 16427TIP3 H210791 7.062 3.833 3.974 1.2978 -1.1647 1.0343 16428TIP3 OH210792 9.655 5.010 10.280 -0.6858 -0.0088 -0.1470 16428TIP3 H110793 9.707 4.949 10.331 -2.0844 -0.9295 0.2385 16428TIP3 H210794 9.565 4.996 10.310 -1.2723 0.9179 -1.3776 16429TIP3 OH210795 1.539 0.909 3.684 -0.6717 0.1218 0.2614 16429TIP3 H110796 1.452 0.872 3.697 -0.3324 -0.5132 0.7443 16429TIP3 H210797 1.577 0.914 3.772 -0.5206 1.1552 0.1486 16430TIP3 OH210798 0.639 3.806 1.682 -0.4611 -0.2494 0.1839 16430TIP3 H110799 0.673 3.846 1.602 1.9045 0.5212 1.4613 16430TIP3 H210800 0.568 3.864 1.710 -0.7900 -0.0998 -0.9226 16431TIP3 OH210801 1.932 3.752 0.807 0.2190 0.2852 0.2398 16431TIP3 H110802 1.926 3.705 0.724 -0.3983 -0.3611 0.6409 16431TIP3 H210803 1.992 3.700 0.860 -0.0910 0.1982 0.5123 16432TIP3 OH210804 4.456 3.510 0.181 -0.6707 0.9399 -0.1454 16432TIP3 H110805 4.505 3.591 0.201 1.0705 -0.2763 0.8445 16432TIP3 H210806 4.365 3.538 0.175 -0.6994 2.5249 3.9033 16433TIP3 OH210807 7.053 7.427 8.726 -0.2916 0.2884 0.0253 16433TIP3 H110808 7.120 7.418 8.657 0.7120 0.3189 0.9685 16433TIP3 H210809 7.041 7.521 8.735 -1.3431 0.2737 -0.9380 16434TIP3 OH210810 1.600 9.707 10.244 -0.3907 0.1856 -0.1100 16434TIP3 H110811 1.631 9.758 10.319 0.8377 -0.7595 0.0620 16434TIP3 H210812 1.659 9.730 10.172 0.7451 -1.5783 0.1951 16435TIP3 OH210813 1.082 11.071 10.538 -0.4895 0.0420 0.1386 16435TIP3 H110814 1.124 11.052 10.454 -2.5326 0.3837 -1.0262 16435TIP3 H210815 1.153 11.098 10.596 0.9188 0.0956 -1.5664 16436TIP3 OH210816 3.220 9.363 8.592 0.8291 0.0759 -0.0702 16436TIP3 H110817 3.165 9.315 8.530 0.8503 0.0637 -0.0801 16436TIP3 H210818 3.203 9.321 8.676 0.2812 0.5303 0.0529 16437TIP3 OH210819 9.163 9.717 8.902 -0.1971 0.5823 0.3013 16437TIP3 H110820 9.133 9.741 8.815 1.2039 -1.2947 -0.7978 16437TIP3 H210821 9.116 9.775 8.961 -2.4314 0.8147 -1.5734 16438TIP3 OH210822 5.182 4.466 0.410 -0.6180 -0.2935 0.9043 16438TIP3 H110823 5.090 4.439 0.401 -0.7746 0.0461 1.3980 16438TIP3 H210824 5.196 4.530 0.340 -0.9823 0.2120 1.2822 16439TIP3 OH210825 8.795 5.398 3.206 0.0406 0.4666 -0.1184 16439TIP3 H110826 8.719 5.341 3.212 -1.0970 1.9108 -0.2425 16439TIP3 H210827 8.810 5.430 3.295 1.5280 -1.0157 0.2249 16440TIP3 OH210828 3.306 3.601 0.423 0.1338 -0.5314 -0.1458 16440TIP3 H110829 3.370 3.539 0.389 0.7569 0.7216 -1.3763 16440TIP3 H210830 3.235 3.547 0.457 1.4383 -1.9292 0.4353 16441TIP3 OH210831 9.222 3.451 2.016 -0.7292 -0.2262 1.0866 16441TIP3 H110832 9.247 3.538 2.046 -1.9153 0.2178 0.8588 16441TIP3 H210833 9.193 3.405 2.095 -2.5115 0.4669 0.8813 16442TIP3 OH210834 9.264 9.039 2.734 0.6165 -0.3322 -0.2549 16442TIP3 H110835 9.252 8.959 2.785 1.6379 -1.4088 -1.6176 16442TIP3 H210836 9.241 9.110 2.794 -0.5994 -1.6459 0.8999 16443TIP3 OH210837 11.495 10.095 1.926 0.0255 -0.1382 -0.2290 16443TIP3 H110838 11.554 10.098 2.001 0.9909 -1.6992 -0.8840 16443TIP3 H210839 11.545 10.136 1.855 0.3244 -1.3809 -0.7619 16444TIP3 OH210840 9.398 9.477 1.002 -0.1846 -0.2951 -0.7563 16444TIP3 H110841 9.332 9.410 1.017 -1.3030 0.8916 -0.1481 16444TIP3 H210842 9.363 9.529 0.930 -1.0502 1.6732 0.9857 16445TIP3 OH210843 10.263 2.790 2.397 -0.1711 -0.0278 0.4060 16445TIP3 H110844 10.279 2.723 2.463 0.8807 0.1432 0.3412 16445TIP3 H210845 10.201 2.850 2.438 -0.1563 -0.3650 0.9288 16446TIP3 OH210846 0.709 4.359 2.803 0.1983 0.2323 -0.1267 16446TIP3 H110847 0.796 4.372 2.765 0.6013 -0.4437 0.5271 16446TIP3 H210848 0.649 4.399 2.741 1.0070 1.0404 -0.4110 16447TIP3 OH210849 7.969 3.424 8.318 -0.6645 -0.4698 -0.0365 16447TIP3 H110850 7.953 3.335 8.286 -0.3103 -0.3255 -0.6141 16447TIP3 H210851 7.944 3.481 8.246 -1.9535 -0.0328 0.7256 16448TIP3 OH210852 1.175 3.800 9.875 0.3546 -0.2204 0.6750 16448TIP3 H110853 1.170 3.794 9.970 -0.6361 0.7615 0.7068 16448TIP3 H210854 1.248 3.859 9.859 3.2178 -3.4543 0.6471 16449TIP3 OH210855 8.230 10.646 0.717 0.3248 -0.1192 0.0282 16449TIP3 H110856 8.205 10.571 0.770 1.5373 0.2552 1.1990 16449TIP3 H210857 8.174 10.717 0.749 -0.0546 -0.2663 -0.3080 16450TIP3 OH210858 7.463 8.429 9.815 -0.7549 -0.5510 0.1514 16450TIP3 H110859 7.480 8.361 9.750 -2.4171 0.5318 -1.5200 16450TIP3 H210860 7.548 8.470 9.831 -0.4496 -0.1645 -2.1559 16451TIP3 OH210861 6.931 10.439 7.921 0.4293 -0.0440 -0.4348 16451TIP3 H110862 6.959 10.525 7.888 -0.6256 0.1273 -0.9133 16451TIP3 H210863 6.931 10.383 7.844 -2.1592 0.3829 -0.8350 16452TIP3 OH210864 8.050 5.772 10.685 0.0935 -0.1755 0.5934 16452TIP3 H110865 7.981 5.819 10.731 -0.8540 1.6543 -2.4200 16452TIP3 H210866 8.122 5.835 10.680 0.5663 -0.7208 0.4351 16453TIP3 OH210867 7.124 1.878 2.852 0.0406 -0.1354 -0.2750 16453TIP3 H110868 7.182 1.855 2.779 2.2140 -1.4846 1.7060 16453TIP3 H210869 7.079 1.796 2.873 -0.4918 0.2139 -0.0452 16454TIP3 OH210870 2.456 11.989 8.266 -0.0763 0.5047 0.5906 16454TIP3 H110871 2.373 12.027 8.295 -0.4599 1.2724 -1.3480 16454TIP3 H210872 2.432 11.903 8.232 0.5336 -0.8703 3.3448 16455TIP3 OH210873 3.543 0.486 3.025 -0.2846 -0.4147 -0.1139 16455TIP3 H110874 3.457 0.504 2.985 -0.7426 -0.8642 0.6339 16455TIP3 H210875 3.524 0.475 3.118 0.8334 1.1247 0.3263 16456TIP3 OH210876 2.705 0.064 7.384 0.1709 -0.2445 -0.5438 16456TIP3 H110877 2.790 0.102 7.404 0.3381 -2.1217 3.0398 16456TIP3 H210878 2.725 12.155 7.330 0.7856 -0.7403 0.3754 16457TIP3 OH210879 5.514 9.369 10.412 -1.0536 0.1926 -0.5780 16457TIP3 H110880 5.500 9.456 10.376 2.4429 -0.3935 -4.0632 16457TIP3 H210881 5.480 9.309 10.346 1.5087 -0.9716 -0.9795 16458TIP3 OH210882 10.564 1.904 2.211 0.3740 0.3268 0.5267 16458TIP3 H110883 10.638 1.963 2.224 0.6649 0.0591 0.1264 16458TIP3 H210884 10.487 1.957 2.232 0.7654 -0.0478 3.2163 16459TIP3 OH210885 3.420 9.807 3.262 -0.0244 -0.2773 0.2113 16459TIP3 H110886 3.412 9.720 3.223 0.2013 -0.6372 0.9643 16459TIP3 H210887 3.335 9.822 3.304 0.6995 -1.1492 2.1238 16460TIP3 OH210888 10.200 1.266 2.431 0.0560 0.1774 0.3234 16460TIP3 H110889 10.226 1.340 2.486 1.1602 0.4147 -0.4860 16460TIP3 H210890 10.176 1.306 2.347 -0.6102 -0.2749 0.2885 16461TIP3 OH210891 8.022 5.503 1.208 -0.4800 -0.2920 0.6585 16461TIP3 H110892 8.019 5.593 1.239 0.8298 0.6914 -1.7385 16461TIP3 H210893 7.931 5.475 1.206 -0.7366 0.0838 3.6549 16462TIP3 OH210894 10.134 2.881 0.495 -0.0613 0.1976 -0.2087 16462TIP3 H110895 10.051 2.928 0.493 -0.6086 -0.7725 -1.5543 16462TIP3 H210896 10.142 2.841 0.408 1.3010 -0.5979 0.2447 16463TIP3 OH210897 5.833 2.701 10.726 -0.2221 -0.2544 -0.0579 16463TIP3 H110898 5.797 2.785 10.752 0.6234 -0.1207 0.7478 16463TIP3 H210899 5.843 2.652 10.808 -1.1044 -1.3122 -0.5609 16464TIP3 OH210900 5.345 5.662 9.300 0.1923 -0.3359 0.4906 16464TIP3 H110901 5.395 5.621 9.230 -0.3890 -0.3143 0.0514 16464TIP3 H210902 5.410 5.687 9.365 0.7484 -0.3026 -0.0704 16465TIP3 OH210903 10.299 6.938 1.184 0.1381 -0.4633 -0.0541 16465TIP3 H110904 10.353 6.986 1.121 0.2096 -1.4831 -0.7916 16465TIP3 H210905 10.341 6.853 1.192 -1.0287 -1.0725 -0.1969 16466TIP3 OH210906 6.584 8.266 9.219 0.2057 0.1864 0.0497 16466TIP3 H110907 6.561 8.314 9.299 -0.5077 0.5048 -0.3456 16466TIP3 H210908 6.634 8.329 9.167 -2.3378 1.2016 -1.3210 16467TIP3 OH210909 10.427 8.176 1.295 -0.1869 -0.2088 -0.0506 16467TIP3 H110910 10.420 8.256 1.346 0.9537 1.1592 -1.9419 16467TIP3 H210911 10.492 8.124 1.342 -0.2749 0.3346 0.7000 16468TIP3 OH210912 11.798 2.688 2.294 0.2719 0.5821 -0.1090 16468TIP3 H110913 11.889 2.690 2.263 0.6594 -0.4127 0.8906 16468TIP3 H210914 11.747 2.666 2.216 0.8875 1.0297 -0.6581 16469TIP3 OH210915 4.343 11.774 0.725 0.2328 -0.0594 -0.2942 16469TIP3 H110916 4.332 11.869 0.738 -0.8525 0.2575 -2.9690 16469TIP3 H210917 4.433 11.757 0.754 0.0159 1.4807 1.5524 16470TIP3 OH210918 10.010 7.657 2.026 0.1650 -0.4725 0.3980 16470TIP3 H110919 9.923 7.623 2.043 -0.2046 0.5125 0.5713 16470TIP3 H210920 10.020 7.652 1.931 0.4187 -1.7359 0.4835 16471TIP3 OH210921 2.503 9.983 1.301 0.2239 -0.0929 0.3899 16471TIP3 H110922 2.541 10.062 1.262 -2.3727 1.2251 0.3276 16471TIP3 H210923 2.500 10.001 1.395 0.6162 -0.6013 0.5069 16472TIP3 OH210924 3.634 11.617 0.118 0.2328 -0.4475 -0.3893 16472TIP3 H110925 3.573 11.571 0.061 -0.1824 -0.4890 0.0831 16472TIP3 H210926 3.582 11.642 0.194 0.6313 0.1577 -0.3108 16473TIP3 OH210927 1.060 2.521 3.384 -0.0323 -0.5998 0.1288 16473TIP3 H110928 1.033 2.568 3.463 -0.1437 0.4085 -0.4924 16473TIP3 H210929 1.105 2.442 3.417 1.0179 0.4059 1.1966 16474TIP3 OH210930 11.117 11.963 0.181 0.2838 -0.0386 0.0515 16474TIP3 H110931 11.149 12.054 0.181 0.7455 -0.1981 -0.2640 16474TIP3 H210932 11.165 11.921 0.110 0.7954 -0.7842 0.8144 16475TIP3 OH210933 5.585 2.049 10.747 0.8246 0.4295 0.0988 16475TIP3 H110934 5.663 2.065 10.693 -0.0940 0.7987 -1.1524 16475TIP3 H210935 5.533 2.129 10.738 -0.4649 -0.4444 -0.4219 16476TIP3 OH210936 11.487 9.920 1.667 -1.1754 -0.3099 0.1775 16476TIP3 H110937 11.526 9.854 1.725 -0.4318 -2.1963 -2.3082 16476TIP3 H210938 11.504 10.003 1.712 1.8452 -1.4168 1.3439 16477TIP3 OH210939 9.786 11.487 10.623 -0.3417 -0.8072 0.0700 16477TIP3 H110940 9.828 11.521 10.702 -2.0841 1.2698 0.1889 16477TIP3 H210941 9.859 11.473 10.562 0.7093 0.8851 0.8671 16478TIP3 OH210942 10.177 3.892 2.374 -0.0806 0.0759 0.2310 16478TIP3 H110943 10.175 3.987 2.382 0.0119 0.0036 1.4091 16478TIP3 H210944 10.197 3.862 2.463 0.9027 -1.0137 -0.3378 16479TIP3 OH210945 7.577 5.736 9.951 -0.0621 0.1751 0.1340 16479TIP3 H110946 7.541 5.667 10.007 -0.7880 -0.0469 -0.5964 16479TIP3 H210947 7.639 5.782 10.008 -0.2134 -0.5277 0.8909 16480TIP3 OH210948 8.433 10.530 3.160 -0.0831 0.7295 0.4219 16480TIP3 H110949 8.475 10.587 3.225 2.5030 -1.1733 0.5802 16480TIP3 H210950 8.388 10.464 3.212 -0.6136 0.9637 0.2606 16481TIP3 OH210951 8.800 0.067 2.161 0.0737 -0.3693 -0.7359 16481TIP3 H110952 8.809 0.036 2.251 0.9921 -0.3990 -0.8304 16481TIP3 H210953 8.885 0.050 2.121 0.4076 1.6492 -0.9940 16482TIP3 OH210954 7.693 10.737 2.119 0.1838 0.1848 -0.1672 16482TIP3 H110955 7.719 10.802 2.184 -0.7970 0.3670 0.0625 16482TIP3 H210956 7.650 10.668 2.170 -0.1544 0.0925 -0.5694 16483TIP3 OH210957 5.943 6.043 10.798 0.6267 -0.5257 0.2162 16483TIP3 H110958 6.003 6.017 10.868 0.2253 0.6454 1.0265 16483TIP3 H210959 5.856 6.028 10.834 0.3490 2.1450 0.9010 16484TIP3 OH210960 5.138 5.814 0.565 -0.0112 -0.6241 -0.0988 16484TIP3 H110961 5.139 5.772 0.650 -0.6602 -0.0211 0.2104 16484TIP3 H210962 5.083 5.891 0.576 -1.0771 -1.1605 -1.3631 16485TIP3 OH210963 6.747 3.271 9.700 0.2593 -0.0600 -0.3281 16485TIP3 H110964 6.795 3.223 9.633 0.4532 -0.8685 0.3656 16485TIP3 H210965 6.779 3.361 9.693 3.9850 -0.9706 1.8190 16486TIP3 OH210966 5.420 6.896 0.897 1.0102 0.5838 -0.1792 16486TIP3 H110967 5.391 6.861 0.812 -0.2780 1.1053 0.0256 16486TIP3 H210968 5.372 6.844 0.962 0.1692 1.7641 0.1618 16487TIP3 OH210969 11.103 1.421 7.651 0.3569 0.2190 0.4524 16487TIP3 H110970 11.080 1.332 7.677 -0.0383 0.4210 0.7984 16487TIP3 H210971 11.023 1.471 7.663 0.6136 0.6511 0.3784 16488TIP3 OH210972 8.697 9.207 8.432 0.4611 0.0965 -0.3951 16488TIP3 H110973 8.717 9.135 8.373 -0.9725 0.7494 -1.7282 16488TIP3 H210974 8.610 9.187 8.467 0.8090 0.2959 0.6416 16489TIP3 OH210975 11.789 11.590 10.692 0.0890 -0.0149 0.0865 16489TIP3 H110976 11.753 11.675 10.713 0.5111 -0.1816 1.5729 16489TIP3 H210977 11.864 11.609 10.635 -1.9147 0.3560 -2.6310 16490TIP3 OH210978 11.876 4.960 9.100 0.1196 0.1871 -0.8428 16490TIP3 H110979 11.818 5.031 9.072 0.4949 -0.0781 -2.3488 16490TIP3 H210980 11.933 5.000 9.165 -0.9338 0.7569 -0.2319 16491TIP3 OH210981 5.011 4.164 0.815 -0.1875 0.3548 0.3886 16491TIP3 H110982 5.023 4.258 0.831 0.9008 0.6823 -1.8881 16491TIP3 H210983 5.081 4.122 0.864 -0.2762 0.7854 0.8905 16492TIP3 OH210984 7.206 4.809 3.195 -0.3474 0.5615 -0.0725 16492TIP3 H110985 7.238 4.807 3.285 0.4947 0.6588 -0.3541 16492TIP3 H210986 7.144 4.737 3.190 -0.3750 0.5336 0.5763 16493TIP3 OH210987 10.273 9.914 2.859 0.0239 0.1024 -0.2645 16493TIP3 H110988 10.364 9.931 2.881 0.1020 -0.7827 0.1580 16493TIP3 H210989 10.276 9.844 2.793 -0.3423 0.0352 -0.2162 16494TIP3 OH210990 10.644 8.017 1.367 -0.0409 0.0314 0.1679 16494TIP3 H110991 10.689 8.044 1.287 0.5671 -1.5747 -0.0798 16494TIP3 H210992 10.688 8.065 1.437 1.1030 -0.4141 -0.2201 16495TIP3 OH210993 8.896 5.779 0.045 -0.3492 0.1331 0.0318 16495TIP3 H110994 8.801 5.776 0.039 -0.3586 1.6537 -1.2931 16495TIP3 H210995 8.925 5.817 11.030 1.4605 -0.7870 0.1749 16496TIP3 OH210996 7.670 11.938 2.316 -0.2632 -0.5243 0.2493 16496TIP3 H110997 7.588 11.937 2.266 -0.1786 0.1792 0.0846 16496TIP3 H210998 7.671 11.854 2.361 -0.6568 -0.8999 -0.4245 16497TIP3 OH210999 10.108 0.948 1.374 0.1315 0.0091 0.2778 16497TIP3 H111000 10.076 0.903 1.452 1.1574 -2.8783 -0.8361 16497TIP3 H211001 10.057 0.912 1.302 0.9051 0.7380 -0.6735 16498TIP3 OH211002 4.298 3.242 10.523 -0.0038 0.5510 0.0297 16498TIP3 H111003 4.340 3.222 10.606 -1.4540 -0.1563 0.6271 16498TIP3 H211004 4.220 3.293 10.547 1.4733 3.6339 -1.1685 16499TIP3 OH211005 4.614 7.541 1.572 -0.4879 0.4392 -0.3074 16499TIP3 H111006 4.700 7.500 1.586 -0.4271 0.6850 0.0543 16499TIP3 H211007 4.576 7.548 1.660 -1.2274 -0.4121 -0.5452 16500TIP3 OH211008 3.591 10.246 9.580 -0.0277 -0.1260 -0.5940 16500TIP3 H111009 3.562 10.333 9.552 -0.7980 -0.3027 -0.3857 16500TIP3 H211010 3.660 10.263 9.643 -2.1368 0.4604 1.7081 16501TIP3 OH211011 7.682 10.357 10.025 0.4461 0.0708 0.6347 16501TIP3 H111012 7.593 10.332 9.999 -0.2522 0.6193 2.3113 16501TIP3 H211013 7.728 10.274 10.034 0.7370 -0.1596 -2.0951 16502TIP3 OH211014 2.437 3.466 9.716 0.4571 -0.1330 0.1290 16502TIP3 H111015 2.391 3.404 9.773 -0.4465 -0.4316 -0.8928 16502TIP3 H211016 2.509 3.415 9.679 -0.9626 -1.0028 -1.6255 16503TIP3 OH211017 8.892 2.485 0.963 0.2490 0.4058 -0.1784 16503TIP3 H111018 8.955 2.551 0.933 0.1206 -0.1469 -1.7779 16503TIP3 H211019 8.926 2.402 0.927 -1.3386 0.0931 -1.0338 16504TIP3 OH211020 2.255 10.689 0.401 -0.0721 0.1633 0.0851 16504TIP3 H111021 2.320 10.743 0.446 -0.1258 -0.2866 0.7105 16504TIP3 H211022 2.297 10.665 0.318 0.3188 0.3902 0.2179 16505TIP3 OH211023 11.932 10.090 7.524 0.2396 0.2294 0.3655 16505TIP3 H111024 11.994 10.020 7.502 -1.1379 -0.8033 -0.3912 16505TIP3 H211025 11.988 10.163 7.553 1.7834 -0.7295 -0.0536 16506TIP3 OH211026 10.269 4.407 8.740 0.3164 -0.4028 -0.5368 16506TIP3 H111027 10.306 4.359 8.665 -0.2344 -1.1408 -0.3481 16506TIP3 H211028 10.323 4.381 8.814 0.3171 -0.3623 -0.5236 16507TIP3 OH211029 4.406 0.513 3.007 0.4486 0.0071 -0.0535 16507TIP3 H111030 4.442 0.568 3.078 0.9362 0.6940 -0.8164 16507TIP3 H211031 4.470 0.442 2.998 -1.0790 -1.8411 2.1899 16508TIP3 OH211032 9.327 1.545 10.693 0.7437 0.3815 0.2642 16508TIP3 H111033 9.271 1.576 10.622 1.0120 0.3823 0.0521 16508TIP3 H211034 9.331 1.619 10.754 1.4402 0.8082 -0.2772 16509TIP3 OH211035 5.879 4.024 1.172 0.5002 0.1249 -0.3183 16509TIP3 H111036 5.934 4.094 1.207 -1.8377 2.1715 -0.4242 16509TIP3 H211037 5.838 4.063 1.094 -4.3788 0.5163 2.0287 16510TIP3 OH211038 5.948 4.970 7.977 0.2609 -0.1579 -0.2025 16510TIP3 H111039 6.011 5.041 7.969 -0.0182 0.0801 -0.2926 16510TIP3 H211040 5.932 4.940 7.888 -0.5311 0.4675 -0.2830 16511TIP3 OH211041 4.049 1.652 2.715 -0.2005 -0.2238 -0.0058 16511TIP3 H111042 4.126 1.625 2.765 -0.8284 -1.5041 0.3036 16511TIP3 H211043 3.976 1.608 2.758 -0.8180 -1.0847 -1.8423 16512TIP3 OH211044 5.048 6.574 8.506 -0.2080 -0.0472 -0.3561 16512TIP3 H111045 4.955 6.558 8.490 -0.0314 -1.2943 -0.2655 16512TIP3 H211046 5.062 6.545 8.596 -0.1410 2.1266 0.3943 16513TIP3 OH211047 10.421 11.276 9.598 0.1610 -0.2519 -0.9930 16513TIP3 H111048 10.337 11.239 9.571 -0.2638 0.8886 -1.3083 16513TIP3 H211049 10.421 11.365 9.562 0.8572 0.2978 0.2858 16514TIP3 OH211050 12.151 5.575 9.408 0.4358 -0.8950 0.2153 16514TIP3 H111051 0.072 5.584 9.373 0.7995 2.9095 1.6417 16514TIP3 H211052 12.097 5.627 9.349 -0.4420 -1.2124 0.7252 16515TIP3 OH211053 4.323 9.531 8.541 -0.5684 0.4610 -0.3008 16515TIP3 H111054 4.327 9.573 8.627 -0.8359 0.7283 -0.4156 16515TIP3 H211055 4.302 9.603 8.480 -1.5489 0.0859 -0.4318 16516TIP3 OH211056 9.821 10.453 3.042 0.6111 -0.0980 0.3062 16516TIP3 H111057 9.810 10.380 2.981 1.5554 -0.4636 0.5613 16516TIP3 H211058 9.830 10.411 3.128 -2.1662 0.4593 0.9592 16517TIP3 OH211059 6.946 4.407 9.244 -0.1819 0.5137 0.1235 16517TIP3 H111060 7.037 4.438 9.240 -0.2026 0.4769 -2.4053 16517TIP3 H211061 6.901 4.458 9.176 -1.5378 -1.0014 -0.1764 16518TIP3 OH211062 1.124 9.970 10.128 -0.4396 -0.1690 -0.2536 16518TIP3 H111063 1.209 9.942 10.163 -0.4075 -0.5537 -0.6387 16518TIP3 H211064 1.147 10.030 10.057 -0.3949 -2.4552 -2.2885 16519TIP3 OH211065 10.106 11.992 1.438 0.4189 0.0506 0.3797 16519TIP3 H111066 10.123 11.905 1.476 -1.3286 -0.1784 0.7301 16519TIP3 H211067 10.052 12.036 1.503 -0.2843 0.6931 -0.6116 16520TIP3 OH211068 6.989 9.998 1.164 0.3488 0.3097 0.5293 16520TIP3 H111069 6.985 9.925 1.103 1.5389 0.6027 0.0786 16520TIP3 H211070 7.077 10.035 1.152 0.6045 0.4112 2.3571 16521TIP3 OH211071 3.870 8.794 9.268 0.3282 -0.4754 -0.3518 16521TIP3 H111072 3.927 8.766 9.196 -0.9874 -1.4554 -1.0406 16521TIP3 H211073 3.880 8.889 9.270 -0.6816 -0.2519 -2.7913 16522TIP3 OH211074 3.714 9.562 10.291 -0.3184 -0.0268 0.2383 16522TIP3 H111075 3.693 9.590 10.201 -0.3860 -0.6092 0.0689 16522TIP3 H211076 3.806 9.538 10.288 -0.5343 -0.8816 0.1013 16523TIP3 OH211077 1.942 8.339 2.529 0.3831 -0.1203 0.2694 16523TIP3 H111078 1.886 8.415 2.516 0.5900 -0.1165 -0.6237 16523TIP3 H211079 2.005 8.342 2.457 0.0541 -1.4296 -0.1044 16524TIP3 OH211080 7.024 10.422 8.866 -0.1840 0.0688 0.5886 16524TIP3 H111081 7.042 10.380 8.950 3.5259 -0.3374 -0.2020 16524TIP3 H211082 7.057 10.511 8.876 -2.7918 1.1205 0.5033 16525TIP3 OH211083 8.186 5.827 1.377 0.0374 0.0394 0.7361 16525TIP3 H111084 8.212 5.860 1.463 -2.6083 1.7672 1.0004 16525TIP3 H211085 8.119 5.888 1.348 -1.1435 -2.0948 -1.3196 16526TIP3 OH211086 11.024 6.601 2.477 0.1996 0.4310 -0.2237 16526TIP3 H111087 11.087 6.542 2.436 0.2285 0.5696 -0.3813 16526TIP3 H211088 11.040 6.592 2.571 0.4922 0.5108 -0.2657 16527TIP3 OH211089 6.924 6.509 1.653 0.3160 -0.3538 0.4144 16527TIP3 H111090 7.010 6.519 1.612 0.7264 -1.0087 1.0940 16527TIP3 H211091 6.919 6.416 1.675 -0.3970 -0.2357 0.7568 16528TIP3 OH211092 0.130 6.798 10.558 0.4233 -0.0107 -0.2503 16528TIP3 H111093 0.196 6.747 10.511 0.5976 -0.2203 0.2133 16528TIP3 H211094 0.119 6.751 10.641 -0.0185 0.2478 -0.1643 16529TIP3 OH211095 11.361 2.810 10.049 0.8526 -0.6422 0.0591 16529TIP3 H111096 11.397 2.811 10.138 -1.2814 0.5444 0.9930 16529TIP3 H211097 11.426 2.856 9.996 1.6136 -0.2714 1.2663 16530TIP3 OH211098 7.263 0.576 2.714 0.3508 -0.2813 -0.1197 16530TIP3 H111099 7.264 0.581 2.619 -0.1083 -3.3827 -0.3915 16530TIP3 H211100 7.172 0.593 2.739 -0.3826 -3.0241 -0.6314 16531TIP3 OH211101 11.110 9.129 10.725 -0.2583 -0.9613 -0.4838 16531TIP3 H111102 11.028 9.095 10.760 0.2554 -1.3626 0.3717 16531TIP3 H211103 11.093 9.222 10.709 -0.6249 -0.8430 0.5172 16532TIP3 OH211104 9.722 9.885 10.511 -0.3384 0.1523 -0.0044 16532TIP3 H111105 9.720 9.794 10.482 2.6145 -0.2766 0.7553 16532TIP3 H211106 9.717 9.880 10.607 -1.5087 0.9094 -0.0095 16533TIP3 OH211107 11.734 8.308 9.673 0.1691 0.7950 0.1299 16533TIP3 H111108 11.657 8.322 9.618 -0.6015 -0.5251 0.8192 16533TIP3 H211109 11.718 8.362 9.751 -1.3585 -1.3738 1.4341 16534TIP3 OH211110 8.022 11.815 0.514 -0.5479 0.1058 0.2303 16534TIP3 H111111 8.117 11.808 0.520 -0.7168 -2.1387 1.7914 16534TIP3 H211112 8.005 11.906 0.492 1.9653 0.3959 -0.7887 16535TIP3 OH211113 4.908 7.069 1.969 -0.0860 0.0412 -0.0810 16535TIP3 H111114 4.866 7.145 2.007 -0.4169 -0.0866 -0.1899 16535TIP3 H211115 4.983 7.052 2.026 0.6522 1.1186 -0.6909 16536TIP3 OH211116 4.461 9.043 8.630 0.2620 0.2150 -0.3285 16536TIP3 H111117 4.457 9.129 8.587 -0.9516 0.4809 0.2547 16536TIP3 H211118 4.390 9.045 8.693 1.2380 -0.6268 0.8439 16537TIP3 OH211119 1.093 1.241 0.049 -0.4714 0.2242 -0.2859 16537TIP3 H111120 1.060 1.182 11.049 -1.6533 -1.2382 1.4622 16537TIP3 H211121 1.188 1.233 0.043 -0.5549 -0.0474 -1.5977 16538TIP3 OH211122 0.271 11.713 8.362 0.8462 -0.1916 -0.3272 16538TIP3 H111123 0.260 11.656 8.286 -2.8475 0.2105 -0.2538 16538TIP3 H211124 0.213 11.677 8.429 2.0100 0.9778 1.4116 16539TIP3 OH211125 2.282 8.839 1.762 0.0705 -0.4114 -0.1707 16539TIP3 H111126 2.200 8.808 1.723 -0.7343 0.3066 0.9055 16539TIP3 H211127 2.280 8.804 1.851 -0.3912 1.8553 0.7543 16540TIP3 OH211128 8.906 2.028 8.915 -0.1739 -0.0822 -0.0581 16540TIP3 H111129 8.965 1.962 8.878 1.1617 0.9955 0.0264 16540TIP3 H211130 8.833 1.979 8.950 -1.7863 -1.1968 -4.3793 16541TIP3 OH211131 4.983 11.781 8.120 0.5855 -0.1850 0.1470 16541TIP3 H111132 5.004 11.720 8.049 -0.9306 -1.9634 1.1438 16541TIP3 H211133 4.910 11.832 8.086 1.9720 1.3075 -0.7586 16542TIP3 OH211134 9.057 10.100 1.259 -0.1041 0.0217 -0.5477 16542TIP3 H111135 9.039 10.028 1.198 -0.7208 -1.3581 1.1540 16542TIP3 H211136 9.140 10.076 1.300 1.4857 2.0699 -2.3276 16543TIP3 OH211137 2.272 9.052 10.996 -0.3235 0.2718 0.1742 16543TIP3 H111138 2.275 9.104 10.915 -1.3530 -1.0529 -0.7535 16543TIP3 H211139 2.348 8.994 10.990 0.4227 1.1463 0.8746 16544TIP3 OH211140 11.794 6.300 10.617 -0.4910 -0.4433 0.1205 16544TIP3 H111141 11.723 6.275 10.676 0.3911 -0.4939 1.2193 16544TIP3 H211142 11.756 6.299 10.530 -1.8427 -0.3936 0.6927 16545TIP3 OH211143 5.723 0.244 9.687 0.8421 -0.5736 -0.5020 16545TIP3 H111144 5.685 0.238 9.775 -1.5916 -3.8809 -1.5465 16545TIP3 H211145 5.717 0.155 9.652 -0.7754 0.9569 -4.9195 16546TIP3 OH211146 12.151 11.474 3.004 -0.1195 0.2592 -0.7406 16546TIP3 H111147 12.094 11.549 2.990 0.2625 0.6239 -0.3813 16546TIP3 H211148 0.058 11.510 3.051 -0.0282 -0.3873 -0.3887 16547TIP3 OH211149 6.263 8.930 0.323 -0.0866 0.2584 0.1505 16547TIP3 H111150 6.286 8.837 0.320 -2.4032 -0.3656 0.0565 16547TIP3 H211151 6.254 8.950 0.416 0.1448 0.3341 0.1585 16548TIP3 OH211152 12.163 3.466 1.789 0.1337 0.2033 0.2112 16548TIP3 H111153 12.098 3.433 1.852 -1.4664 0.7390 -1.0951 16548TIP3 H211154 0.071 3.488 1.843 -0.8379 -0.2130 1.8340 16549TIP3 OH211155 8.238 10.241 1.160 0.2317 0.0356 -0.1284 16549TIP3 H111156 8.185 10.278 1.089 1.0614 0.8725 -0.3243 16549TIP3 H211157 8.279 10.163 1.122 1.7284 1.2074 -1.0192 16550TIP3 OH211158 8.100 1.627 1.021 -0.0963 -0.0031 0.0353 16550TIP3 H111159 8.156 1.599 1.093 -1.3634 -2.8852 0.0386 16550TIP3 H211160 8.123 1.570 0.948 -0.9348 0.8127 -0.9160 16551TIP3 OH211161 7.826 8.995 7.535 0.1741 0.0843 -0.2821 16551TIP3 H111162 7.852 8.910 7.570 -0.8404 -0.1608 -0.0775 16551TIP3 H211163 7.829 9.054 7.610 2.9298 0.7676 -0.8193 16552TIP3 OH211164 6.738 6.263 9.538 0.4898 0.0031 0.3361 16552TIP3 H111165 6.719 6.220 9.455 1.5925 0.0705 0.0371 16552TIP3 H211166 6.658 6.253 9.589 0.3323 -1.4068 -0.1440 16553TIP3 OH211167 11.419 6.511 0.947 0.2314 0.0311 0.1880 16553TIP3 H111168 11.404 6.435 0.890 -0.8288 0.1128 0.3311 16553TIP3 H211169 11.376 6.583 0.902 -1.7640 -0.1485 1.6434 16554TIP3 OH211170 2.763 0.348 1.059 0.2538 -0.0057 0.2228 16554TIP3 H111171 2.758 0.431 1.107 -0.0950 0.4591 -0.5928 16554TIP3 H211172 2.697 0.356 0.991 1.7737 -0.0057 -1.3191 16555TIP3 OH211173 3.868 3.123 8.771 0.6245 -0.1911 -0.0834 16555TIP3 H111174 3.931 3.068 8.725 1.4018 0.3929 0.2646 16555TIP3 H211175 3.788 3.070 8.775 0.5985 -0.3581 -1.8916 16556TIP3 OH211176 1.551 10.234 1.235 0.8162 0.3930 -0.4649 16556TIP3 H111177 1.644 10.253 1.225 1.5571 -1.1282 2.3681 16556TIP3 H211178 1.549 10.146 1.274 -1.5512 1.7365 2.9873 16557TIP3 OH211179 3.093 8.277 0.566 -0.3794 -0.2008 0.3761 16557TIP3 H111180 3.029 8.216 0.528 1.1688 -0.8349 -1.3411 16557TIP3 H211181 3.103 8.247 0.657 -1.2379 -1.1561 0.1734 16558TIP3 OH211182 9.341 5.968 1.968 -0.0044 0.0201 -0.2504 16558TIP3 H111183 9.260 5.966 2.018 0.6421 -0.7403 0.8047 16558TIP3 H211184 9.357 5.877 1.944 1.6982 -0.2175 1.5375 16559TIP3 OH211185 8.437 4.288 7.524 -0.7768 -0.0273 -0.0591 16559TIP3 H111186 8.531 4.276 7.534 -0.5940 -0.2052 -1.7404 16559TIP3 H211187 8.428 4.377 7.490 -1.1770 -0.1765 -0.3489 16560TIP3 OH211188 8.391 9.518 1.288 0.1920 0.1227 0.1293 16560TIP3 H111189 8.334 9.445 1.311 -0.7878 1.1246 0.9800 16560TIP3 H211190 8.412 9.505 1.196 -1.8789 0.0298 -0.3643 16561TIP3 OH211191 0.557 3.552 1.743 0.4201 -0.0427 -0.4059 16561TIP3 H111192 0.525 3.561 1.833 0.1206 0.2868 -0.5446 16561TIP3 H211193 0.595 3.638 1.722 -2.0627 0.8443 -1.5865 16562TIP3 OH211194 10.657 6.372 3.503 0.5375 -0.4343 0.6269 16562TIP3 H111195 10.652 6.285 3.464 0.6404 -0.0349 -0.3134 16562TIP3 H211196 10.609 6.428 3.442 0.3300 0.1424 1.3069 16563TIP3 OH211197 6.108 9.808 10.081 -0.4730 0.0197 0.0561 16563TIP3 H111198 6.179 9.787 10.142 -0.4930 0.5784 0.2761 16563TIP3 H211199 6.028 9.804 10.135 -0.4111 1.3330 0.2738 16564TIP3 OH211200 6.211 9.621 2.539 0.0233 -0.4650 -0.7716 16564TIP3 H111201 6.208 9.653 2.629 3.0768 2.5379 -1.5168 16564TIP3 H211202 6.201 9.526 2.547 -1.8217 -0.1522 2.4442 16565TIP3 OH211203 11.333 4.750 0.487 0.0350 -0.0801 -0.2867 16565TIP3 H111204 11.397 4.681 0.471 -1.4840 -1.4975 -0.5178 16565TIP3 H211205 11.349 4.778 0.577 -0.3250 -1.8495 0.3572 16566TIP3 OH211206 6.742 3.303 3.530 0.3964 0.0911 0.0631 16566TIP3 H111207 6.739 3.230 3.468 0.6781 1.2529 -1.3580 16566TIP3 H211208 6.819 3.285 3.584 -0.1480 -1.2026 0.4497 16567TIP3 OH211209 9.341 5.148 10.255 0.0151 -0.1430 -0.0966 16567TIP3 H111210 9.377 5.080 10.313 0.9436 -0.3474 -0.8848 16567TIP3 H211211 9.346 5.110 10.168 -1.0554 0.2938 -0.3532 16568TIP3 OH211212 0.104 4.204 9.885 0.2441 0.4425 0.3478 16568TIP3 H111213 0.160 4.278 9.909 0.9496 -0.5064 1.7393 16568TIP3 H211214 0.114 4.142 9.957 -0.4307 -0.9693 -0.7255 16569TIP3 OH211215 4.671 10.964 0.105 0.1231 -0.3431 0.2351 16569TIP3 H111216 4.723 10.895 0.146 -1.8639 -2.1110 0.0148 16569TIP3 H211217 4.642 10.925 0.022 0.2374 1.3842 -0.6494 16570TIP3 OH211218 11.549 12.058 2.259 0.1708 0.0507 0.0621 16570TIP3 H111219 11.556 12.037 2.352 -0.4484 1.6398 0.4937 16570TIP3 H211220 11.615 12.125 2.244 1.0177 -0.9471 -0.9265 16571TIP3 OH211221 3.968 6.040 0.749 0.0326 -0.2065 0.1841 16571TIP3 H111222 3.929 5.984 0.816 -1.5889 0.4805 -0.1201 16571TIP3 H211223 4.047 5.994 0.721 0.0626 -1.1046 1.6678 16572TIP3 OH211224 10.143 2.916 1.747 0.7367 -0.1387 0.0232 16572TIP3 H111225 10.149 2.915 1.652 -0.0097 -1.0621 -0.0344 16572TIP3 H211226 10.190 2.995 1.774 2.0176 -0.5076 -1.0317 16573TIP3 OH211227 2.931 12.164 9.142 0.3439 -0.3818 0.1121 16573TIP3 H111228 3.005 12.103 9.142 0.9526 0.3330 0.6811 16573TIP3 H211229 2.859 12.114 9.104 0.9320 -1.3208 0.1882 16574TIP3 OH211230 9.785 0.163 2.641 0.3128 -0.4907 -0.7646 16574TIP3 H111231 9.707 0.108 2.632 -0.2159 0.1234 -0.0188 16574TIP3 H211232 9.777 0.228 2.571 0.2000 -0.4819 -0.7439 16575TIP3 OH211233 11.059 11.579 8.299 0.5775 -0.4107 0.1734 16575TIP3 H111234 10.990 11.639 8.272 0.1509 -0.8911 0.1802 16575TIP3 H211235 11.017 11.521 8.363 0.7760 -1.1953 -0.3935 16576TIP3 OH211236 0.125 3.034 3.376 0.2901 -0.1166 0.4035 16576TIP3 H111237 0.127 2.982 3.456 0.8881 -0.3258 0.2560 16576TIP3 H211238 0.106 3.123 3.406 -0.2357 -0.3263 0.7035 16577TIP3 OH211239 10.143 4.901 0.610 -0.2246 -0.1283 0.4091 16577TIP3 H111240 10.205 4.830 0.624 0.4056 0.0371 -1.2988 16577TIP3 H211241 10.177 4.973 0.663 -0.6235 -0.9102 1.7980 16578TIP3 OH211242 11.420 2.835 7.988 -0.3364 -0.2556 -0.1362 16578TIP3 H111243 11.326 2.853 7.989 -0.0595 1.3286 0.6873 16578TIP3 H211244 11.458 2.908 7.940 0.5226 -0.6155 -0.0236 16579TIP3 OH211245 2.052 1.289 4.220 0.0085 0.4851 -0.0631 16579TIP3 H111246 2.042 1.383 4.234 -0.4677 0.6864 -1.5781 16579TIP3 H211247 1.966 1.260 4.189 0.9265 0.1545 -2.5627 16580TIP3 OH211248 8.903 6.261 10.740 -0.0922 0.1165 -0.5595 16580TIP3 H111249 8.808 6.257 10.728 0.0478 -0.5285 -1.4363 16580TIP3 H211250 8.940 6.231 10.658 0.8909 1.1344 -0.5170 16581TIP3 OH211251 9.730 11.423 10.090 0.2986 0.4678 0.0954 16581TIP3 H111252 9.684 11.404 10.008 -0.7632 1.4616 0.4416 16581TIP3 H211253 9.664 11.463 10.146 1.6205 2.1186 0.5391 16582TIP3 OH211254 8.208 3.269 8.969 -0.0511 -0.1391 0.1765 16582TIP3 H111255 8.241 3.182 8.947 -1.6952 -0.3153 -1.8887 16582TIP3 H211256 8.113 3.260 8.965 -0.2617 2.1270 -1.7130 16583TIP3 OH211257 10.319 3.783 8.746 -0.5311 0.8094 0.3105 16583TIP3 H111258 10.241 3.728 8.757 1.3174 -1.9223 0.8041 16583TIP3 H211259 10.385 3.741 8.800 2.3281 0.8124 -2.8649 16584TIP3 OH211260 5.778 4.912 10.110 0.1692 -0.2114 0.4731 16584TIP3 H111261 5.685 4.938 10.109 0.9699 3.2298 1.1735 16584TIP3 H211262 5.785 4.851 10.184 -1.4438 -0.0894 0.7620 16585TIP3 OH211263 10.030 4.310 3.345 -0.2857 -0.0110 0.1674 16585TIP3 H111264 10.120 4.280 3.337 0.3707 1.5213 1.2524 16585TIP3 H211265 9.979 4.251 3.290 1.4030 -0.7952 -0.5981 16586TIP3 OH211266 9.517 10.522 9.615 0.2199 0.1025 -0.1767 16586TIP3 H111267 9.467 10.567 9.547 -0.6448 -0.1596 0.2758 16586TIP3 H211268 9.595 10.576 9.628 -0.4798 1.1132 -0.1066 16587TIP3 OH211269 1.219 10.595 7.882 0.7590 -0.4541 0.6524 16587TIP3 H111270 1.150 10.604 7.947 -0.5437 -1.2138 -0.5738 16587TIP3 H211271 1.211 10.673 7.828 -0.5994 -1.5217 -0.7827 16588TIP3 OH211272 10.880 4.002 8.236 0.4556 -0.9080 0.5064 16588TIP3 H111273 10.951 4.054 8.198 -0.5897 0.3849 0.2233 16588TIP3 H211274 10.836 3.963 8.161 0.0099 -0.5438 0.5776 16589TIP3 OH211275 6.506 1.924 10.499 0.0978 -0.2447 -0.4363 16589TIP3 H111276 6.521 2.006 10.546 1.7114 -0.0434 -1.2587 16589TIP3 H211277 6.425 1.939 10.449 0.6711 1.0413 -1.0032 16590TIP3 OH211278 1.597 0.421 3.452 0.9946 -0.1221 0.3233 16590TIP3 H111279 1.540 0.443 3.526 0.7696 0.4729 -0.0182 16590TIP3 H211280 1.675 0.476 3.464 0.4114 0.9444 -0.5568 16591TIP3 OH211281 5.178 11.019 9.646 0.2879 -0.0860 -0.0808 16591TIP3 H111282 5.241 11.073 9.693 -0.4472 0.7143 0.0212 16591TIP3 H211283 5.096 11.031 9.693 -0.4049 0.5058 -1.3635 16592TIP3 OH211284 6.457 3.842 3.758 -0.6524 0.2814 0.5049 16592TIP3 H111285 6.453 3.813 3.667 -1.4195 1.0550 0.2745 16592TIP3 H211286 6.470 3.762 3.809 0.5984 -0.0809 -0.3305 16593TIP3 OH211287 5.891 8.956 9.188 0.0038 0.4338 1.1626 16593TIP3 H111288 5.972 8.958 9.136 0.0153 -0.6625 1.1146 16593TIP3 H211289 5.911 9.008 9.266 0.2041 1.5531 0.3893 16594TIP3 OH211290 11.770 3.090 8.693 0.4647 -0.0124 -0.1734 16594TIP3 H111291 11.864 3.096 8.674 0.0597 -0.0600 -2.5188 16594TIP3 H211292 11.730 3.072 8.608 -1.5179 -2.0456 1.0987 16595TIP3 OH211293 4.870 6.323 0.594 0.5035 0.4318 0.2355 16595TIP3 H111294 4.943 6.368 0.551 1.3175 1.5216 2.6157 16595TIP3 H211295 4.792 6.360 0.553 1.2328 1.3874 -0.3441 16596TIP3 OH211296 7.363 7.084 8.103 0.1361 0.3812 0.5201 16596TIP3 H111297 7.393 6.993 8.113 0.3648 0.3399 -0.3875 16596TIP3 H211298 7.274 7.076 8.069 0.3561 0.4856 -0.0960 16597TIP3 OH211299 11.778 7.223 7.432 -0.1325 -0.1987 -0.4113 16597TIP3 H111300 11.762 7.182 7.347 -0.7789 -0.5319 -0.1365 16597TIP3 H211301 11.753 7.156 7.496 -2.1119 0.9079 0.0652 16598TIP3 OH211302 4.708 5.970 8.245 -1.0715 -0.2486 0.0221 16598TIP3 H111303 4.637 6.010 8.194 -1.5067 -0.4163 0.4900 16598TIP3 H211304 4.692 5.999 8.335 0.2074 0.7720 -0.0621 16599TIP3 OH211305 9.018 10.327 9.919 0.2697 -0.2191 -0.4908 16599TIP3 H111306 9.111 10.325 9.897 0.1615 -0.6909 -0.9197 16599TIP3 H211307 9.007 10.406 9.972 1.4102 -1.4707 1.7705 16600TIP3 OH211308 2.084 3.519 1.945 -0.1102 0.3254 0.0720 16600TIP3 H111309 2.064 3.492 1.855 -0.8176 -0.9138 0.5669 16600TIP3 H211310 2.154 3.459 1.972 -0.4448 0.1641 0.5944 16601TIP3 OH211311 11.666 3.095 10.170 -0.0693 -0.2944 0.0328 16601TIP3 H111312 11.686 3.142 10.089 -0.0939 -0.2977 0.0247 16601TIP3 H211313 11.634 3.164 10.230 2.7851 0.2549 1.0657 16602TIP3 OH211314 9.456 10.210 10.133 0.1889 0.4698 0.4323 16602TIP3 H111315 9.519 10.154 10.087 -0.8387 -0.6017 0.2557 16602TIP3 H211316 9.379 10.209 10.076 -0.7215 0.0258 1.6314 16603TIP3 OH211317 1.677 2.329 2.630 -0.3862 0.1944 0.2524 16603TIP3 H111318 1.711 2.303 2.715 0.6901 -3.2641 -1.0857 16603TIP3 H211319 1.716 2.415 2.614 2.9584 -0.9752 1.3794 16604TIP3 OH211320 6.037 6.180 3.251 0.4920 -0.0477 -0.0998 16604TIP3 H111321 5.966 6.144 3.305 -0.2420 -0.0265 -1.0259 16604TIP3 H211322 6.117 6.157 3.298 -0.1288 -0.0507 0.9776 16605TIP3 OH211323 3.155 2.913 0.298 -0.2753 0.7188 0.4900 16605TIP3 H111324 3.148 2.836 0.354 -0.3060 -0.3508 -0.9295 16605TIP3 H211325 3.067 2.951 0.299 -1.3181 -1.4163 -1.7035 16606TIP3 OH211326 10.928 9.825 2.983 -0.5710 0.3011 0.2725 16606TIP3 H111327 10.939 9.732 2.960 0.7807 0.3014 0.8205 16606TIP3 H211328 10.889 9.864 2.905 1.4178 -0.2127 -1.0674 16607TIP3 OH211329 4.426 3.178 10.748 0.5130 -0.2287 -0.3765 16607TIP3 H111330 4.422 3.222 10.833 0.7108 1.7774 -1.3532 16607TIP3 H211331 4.457 3.090 10.768 -0.8654 -0.2951 1.7836 16608TIP3 OH211332 5.246 7.929 10.945 -0.0517 -0.2818 -0.0256 16608TIP3 H111333 5.166 7.876 10.936 0.2359 -0.9798 1.2220 16608TIP3 H211334 5.317 7.865 10.941 0.2224 -0.5732 4.5437 16609TIP3 OH211335 2.702 4.574 1.584 0.4060 -0.2687 -0.0695 16609TIP3 H111336 2.702 4.492 1.534 -1.4877 0.6261 -1.6858 16609TIP3 H211337 2.609 4.596 1.593 0.8807 1.7328 0.2492 16610TIP3 OH211338 1.893 9.915 10.220 -0.0367 -0.6867 -0.3510 16610TIP3 H111339 1.833 9.988 10.238 0.1227 -0.6980 0.2625 16610TIP3 H211340 1.840 9.853 10.169 -0.4115 -0.4933 -0.2076 16611TIP3 OH211341 1.385 4.725 2.137 0.3611 0.7112 0.4551 16611TIP3 H111342 1.438 4.724 2.057 0.5849 -0.6241 0.5956 16611TIP3 H211343 1.421 4.654 2.191 -0.0802 1.2930 1.5522 16612TIP3 OH211344 8.074 10.675 8.658 0.0644 0.4279 -0.0350 16612TIP3 H111345 8.161 10.657 8.694 0.4181 -0.0906 -1.1083 16612TIP3 H211346 8.086 10.756 8.609 0.1148 -0.0024 -0.7420 16613TIP3 OH211347 5.083 10.734 9.703 -0.2066 0.2953 -0.1916 16613TIP3 H111348 5.144 10.770 9.639 -1.2662 0.1773 -1.3184 16613TIP3 H211349 5.033 10.669 9.654 -1.4872 0.6489 0.5831 16614TIP3 OH211350 4.999 11.325 0.495 -0.3651 0.3230 -0.3543 16614TIP3 H111351 4.904 11.330 0.501 -0.2799 0.1537 1.6810 16614TIP3 H211352 5.029 11.317 0.586 1.5388 -0.5281 -1.0040 16615TIP3 OH211353 11.291 10.147 1.676 -0.5400 -0.3955 0.2381 16615TIP3 H111354 11.245 10.100 1.606 -1.4000 -0.4376 0.8065 16615TIP3 H211355 11.356 10.084 1.708 -0.4321 -0.5295 -0.2377 16616TIP3 OH211356 7.807 5.455 0.472 0.2172 0.3979 -0.1123 16616TIP3 H111357 7.871 5.518 0.437 2.1281 -0.9371 0.7709 16616TIP3 H211358 7.725 5.477 0.428 0.5113 4.1404 0.8873 16617TIP3 OH211359 8.018 7.294 10.212 0.3838 0.4171 -0.1606 16617TIP3 H111360 7.969 7.212 10.217 0.2101 0.5699 0.7433 16617TIP3 H211361 8.054 7.306 10.299 0.3489 1.3470 -0.2658 16618TIP3 OH211362 5.615 8.536 3.407 0.3017 0.0041 0.0180 16618TIP3 H111363 5.605 8.567 3.318 1.2403 -0.2478 -0.1845 16618TIP3 H211364 5.694 8.579 3.439 1.2146 -1.5976 -0.0267 16619TIP3 OH211365 6.154 1.346 0.568 0.4530 0.0097 -0.0178 16619TIP3 H111366 6.142 1.283 0.496 -0.5226 0.7156 -0.4943 16619TIP3 H211367 6.233 1.395 0.544 0.6097 -0.3222 -0.1822 16620TIP3 OH211368 1.490 6.750 9.088 0.1913 -0.2165 0.0960 16620TIP3 H111369 1.538 6.674 9.054 0.6756 -0.6012 1.5999 16620TIP3 H211370 1.558 6.812 9.114 -0.1650 -0.0140 0.5581 16621TIP3 OH211371 0.730 6.909 0.782 0.3524 -0.2733 0.1216 16621TIP3 H111372 0.658 6.971 0.770 0.2334 -0.3594 0.3762 16621TIP3 H211373 0.765 6.895 0.694 0.4590 0.2503 0.0806 16622TIP3 OH211374 7.896 9.113 1.620 0.0551 -0.2392 0.1934 16622TIP3 H111375 7.860 9.185 1.568 -1.2933 -1.3534 -0.5107 16622TIP3 H211376 7.979 9.092 1.578 0.7391 1.2146 0.7380 16623TIP3 OH211377 11.694 10.999 3.016 0.1667 -0.3703 -0.0769 16623TIP3 H111378 11.715 11.052 2.939 -2.7915 1.7490 0.3989 16623TIP3 H211379 11.703 11.059 3.089 0.8983 -1.7828 1.0327 16624TIP3 OH211380 11.363 11.078 7.206 -0.0027 0.1171 -0.2465 16624TIP3 H111381 11.326 10.991 7.217 0.8675 -0.0915 1.3708 16624TIP3 H211382 11.457 11.067 7.224 0.1539 1.3482 -0.1879 16625TIP3 OH211383 0.105 2.714 2.293 0.3802 0.4740 0.3369 16625TIP3 H111384 0.034 2.773 2.319 -1.6277 -1.0487 -1.2778 16625TIP3 H211385 0.069 2.666 2.218 2.3637 -1.8828 0.7686 16626TIP3 OH211386 7.361 7.025 9.218 0.6417 0.0203 -0.5847 16626TIP3 H111387 7.285 6.978 9.185 -0.4242 0.1629 1.4846 16626TIP3 H211388 7.325 7.109 9.248 1.2824 -0.4468 1.7023 16627TIP3 OH211389 11.622 0.030 7.656 -0.0928 -0.0433 -0.5307 16627TIP3 H111390 11.577 12.160 7.581 -0.8741 -1.3717 0.5548 16627TIP3 H211391 11.684 0.092 7.618 0.6544 -1.7893 -2.3956 16628TIP3 OH211392 5.325 11.085 0.567 0.1555 -0.0119 0.7858 16628TIP3 H111393 5.341 11.159 0.626 -0.5620 0.6123 0.2156 16628TIP3 H211394 5.359 11.115 0.482 0.7021 -0.6991 0.7548 16629TIP3 OH211395 2.927 6.078 2.724 0.0315 0.1691 0.0202 16629TIP3 H111396 2.861 6.032 2.673 0.8890 1.1499 -2.0624 16629TIP3 H211397 2.962 6.012 2.784 -1.8959 -0.6807 0.2685 16630TIP3 OH211398 2.620 7.845 0.533 0.6299 -0.3696 0.0902 16630TIP3 H111399 2.576 7.898 0.466 -0.2120 1.4504 1.9727 16630TIP3 H211400 2.713 7.851 0.510 0.3621 0.1435 -0.9517 16631TIP3 OH211401 1.148 7.957 3.048 0.2004 -0.2616 -0.0025 16631TIP3 H111402 1.159 7.865 3.071 1.1355 -0.3358 -0.6972 16631TIP3 H211403 1.071 7.985 3.097 -0.9595 -1.7924 -0.8670 16632TIP3 OH211404 7.447 0.124 1.455 0.8181 -0.2593 -0.0607 16632TIP3 H111405 7.459 0.210 1.495 -0.2508 -0.6637 1.2125 16632TIP3 H211406 7.364 0.130 1.408 -0.6929 -1.2921 2.2481 16633TIP3 OH211407 11.453 2.969 1.302 0.2005 0.4009 0.5228 16633TIP3 H111408 11.359 2.955 1.291 0.0177 1.9227 -0.2011 16633TIP3 H211409 11.485 2.888 1.341 -1.0137 -1.0758 -1.3600 16634TIP3 OH211410 1.570 1.416 9.476 0.4709 -0.2794 -0.2725 16634TIP3 H111411 1.635 1.367 9.524 0.9682 0.8693 0.2662 16634TIP3 H211412 1.544 1.487 9.535 -0.6124 -0.2020 -0.8144 16635TIP3 OH211413 6.482 8.649 10.606 0.1303 0.2374 1.3898 16635TIP3 H111414 6.558 8.699 10.636 0.8925 -1.0171 1.6313 16635TIP3 H211415 6.508 8.615 10.520 -0.9799 1.5191 0.5027 16636TIP3 OH211416 1.392 10.240 10.518 0.1172 0.2657 -0.0833 16636TIP3 H111417 1.310 10.271 10.555 0.4509 0.6466 0.3493 16636TIP3 H211418 1.452 10.314 10.525 -0.0902 0.7142 -2.3623 16637TIP3 OH211419 5.086 1.548 8.167 -0.4521 -0.0769 0.2864 16637TIP3 H111420 4.999 1.531 8.202 -0.5209 -0.5629 -0.1198 16637TIP3 H211421 5.090 1.499 8.085 0.6075 -0.9878 0.8624 16638TIP3 OH211422 1.129 3.701 2.470 -0.3444 -0.0217 -0.1383 16638TIP3 H111423 1.184 3.659 2.403 -0.4511 -2.8373 1.3863 16638TIP3 H211424 1.049 3.726 2.424 0.4267 0.0834 -1.4730 16639TIP3 OH211425 3.399 4.168 10.766 -0.0107 -0.4685 0.1442 16639TIP3 H111426 3.356 4.247 10.799 0.4255 0.1692 -0.7681 16639TIP3 H211427 3.427 4.122 10.845 0.1183 0.5121 0.6927 16640TIP3 OH211428 7.034 10.935 8.672 -0.7333 0.0627 -0.0609 16640TIP3 H111429 7.033 10.840 8.687 -0.6182 -0.1005 -1.0316 16640TIP3 H211430 7.117 10.964 8.709 -1.3302 0.0067 1.4153 16641TIP3 OH211431 1.837 8.248 0.581 0.2502 -0.0417 0.2057 16641TIP3 H111432 1.903 8.316 0.569 1.6575 -0.8359 2.7722 16641TIP3 H211433 1.844 8.193 0.502 1.0122 1.1752 -0.5976 16642TIP3 OH211434 8.334 11.402 8.226 -0.0072 -0.6735 0.1928 16642TIP3 H111435 8.322 11.439 8.139 -0.0955 -0.1429 0.4323 16642TIP3 H211436 8.377 11.471 8.276 -0.0088 -0.9565 0.5864 16643TIP3 OH211437 4.656 9.598 3.224 0.8350 0.1593 0.1471 16643TIP3 H111438 4.642 9.666 3.158 1.4304 0.4709 0.3315 16643TIP3 H211439 4.597 9.527 3.199 -0.2335 0.9816 0.2896 16644TIP3 OH211440 10.497 3.258 8.293 0.2432 0.2688 -0.0200 16644TIP3 H111441 10.409 3.237 8.262 1.4784 -1.0674 -3.1093 16644TIP3 H211442 10.527 3.177 8.335 0.1371 0.6227 0.7560 16645TIP3 OH211443 6.629 4.031 9.936 -0.5857 0.0413 0.1578 16645TIP3 H111444 6.693 4.027 10.008 -2.0000 1.4027 1.5732 16645TIP3 H211445 6.671 4.088 9.871 -0.9102 2.3043 1.7903 16646TIP3 OH211446 0.410 4.474 2.193 0.1248 -0.5333 -0.3087 16646TIP3 H111447 0.390 4.433 2.109 1.8650 -1.0896 -0.5060 16646TIP3 H211448 0.446 4.402 2.246 -0.7372 -0.1393 0.8304 16647TIP3 OH211449 3.131 6.626 1.487 -0.2721 0.5306 -0.1550 16647TIP3 H111450 3.128 6.713 1.527 0.8786 0.5896 -0.1770 16647TIP3 H211451 3.220 6.595 1.503 0.2543 0.5520 -2.6578 16648TIP3 OH211452 4.762 11.699 10.683 -0.3202 -0.2841 0.0611 16648TIP3 H111453 4.719 11.754 10.748 -0.5958 -1.2855 0.7498 16648TIP3 H211454 4.748 11.744 10.600 0.2737 1.1633 0.7134 16649TIP3 OH211455 1.907 12.109 9.819 -0.1035 0.2526 -0.5326 16649TIP3 H111456 1.972 0.009 9.802 1.4640 -1.2261 -0.7930 16649TIP3 H211457 1.826 12.156 9.834 1.2534 2.2873 1.0462 16650TIP3 OH211458 10.768 4.935 7.839 0.3980 -0.3796 0.3108 16650TIP3 H111459 10.696 4.913 7.780 0.2200 -0.9825 0.7466 16650TIP3 H211460 10.802 4.851 7.868 -0.5291 -0.1345 2.2907 16651TIP3 OH211461 9.137 2.825 3.797 0.1650 -0.1425 -0.5836 16651TIP3 H111462 9.138 2.738 3.835 0.3089 0.3180 0.4894 16651TIP3 H211463 9.230 2.848 3.788 0.1798 1.0705 1.9402 16652TIP3 OH211464 6.625 2.654 1.981 -0.3491 -0.2927 -0.0899 16652TIP3 H111465 6.676 2.596 2.039 -0.5803 0.5425 0.9862 16652TIP3 H211466 6.606 2.600 1.904 4.0319 -0.0281 -1.6147 16653TIP3 OH211467 0.625 9.338 3.293 0.0475 -0.1454 0.0516 16653TIP3 H111468 0.575 9.398 3.238 -0.8681 -0.3561 0.6321 16653TIP3 H211469 0.573 9.257 3.294 0.8765 -0.6918 -0.0921 16654TIP3 OH211470 11.808 2.285 7.126 -0.3017 0.4997 0.2258 16654TIP3 H111471 11.811 2.190 7.134 -0.7217 0.5013 0.4547 16654TIP3 H211472 11.770 2.315 7.209 0.5851 0.9262 0.4916 16655TIP3 OH211473 10.472 11.485 2.291 0.6271 -0.2250 -0.1823 16655TIP3 H111474 10.548 11.542 2.276 0.3267 0.5394 1.0948 16655TIP3 H211475 10.412 11.538 2.344 -0.6539 -0.9473 -0.8626 16656TIP3 OH211476 3.564 11.147 8.526 0.4578 -0.0600 0.8277 16656TIP3 H111477 3.580 11.213 8.594 -1.1626 2.3889 -0.9927 16656TIP3 H211478 3.610 11.181 8.449 -0.0618 -1.3135 -0.0602 16657TIP3 OH211479 6.529 2.227 9.324 -0.5102 0.4561 -0.4084 16657TIP3 H111480 6.439 2.200 9.306 -0.1131 -0.9144 -0.5170 16657TIP3 H211481 6.578 2.196 9.247 0.4966 -1.4388 0.9267 16658TIP3 OH211482 11.745 6.243 6.786 0.1267 0.2415 0.1227 16658TIP3 H111483 11.683 6.283 6.725 0.7437 0.7028 -0.2140 16658TIP3 H211484 11.741 6.149 6.767 -0.1705 0.3151 -0.1717 16659TIP3 OH211485 9.224 6.933 10.461 0.0631 0.6045 0.1739 16659TIP3 H111486 9.191 7.023 10.458 -1.2366 0.1540 0.5859 16659TIP3 H211487 9.217 6.901 10.371 -1.2376 0.3180 0.3556 16660TIP3 OH211488 10.518 1.782 2.855 0.6108 -0.3282 -0.3253 16660TIP3 H111489 10.456 1.835 2.806 0.1995 1.1947 1.6916 16660TIP3 H211490 10.544 1.713 2.795 -1.3794 0.2471 -1.9513 16661TIP3 OH211491 9.623 0.636 9.374 -0.3073 -0.3728 0.6774 16661TIP3 H111492 9.697 0.588 9.337 -0.9756 -0.7337 -0.1988 16661TIP3 H211493 9.663 0.693 9.440 0.5715 -1.6765 1.3158 16662TIP3 OH211494 5.039 3.456 10.818 0.6992 0.3048 0.0415 16662TIP3 H111495 5.020 3.522 10.885 1.9424 -0.7372 1.4860 16662TIP3 H211496 4.953 3.426 10.789 0.1257 1.4292 0.4871 16663TIP3 OH211497 6.986 3.267 7.393 0.1216 -0.5619 -0.0816 16663TIP3 H111498 6.936 3.345 7.369 0.3174 -0.5571 -0.4766 16663TIP3 H211499 6.939 3.231 7.469 -0.0884 -0.1786 -0.0273 16664TIP3 OH211500 11.151 7.757 0.712 1.0139 0.7091 -0.5253 16664TIP3 H111501 11.145 7.749 0.617 1.1779 0.4477 -0.5152 16664TIP3 H211502 11.062 7.737 0.743 1.5406 -1.9425 -0.4552 16665TIP3 OH211503 3.395 3.221 0.055 0.3009 -0.7504 0.3194 16665TIP3 H111504 3.383 3.140 0.104 -2.2108 -0.9163 -0.4300 16665TIP3 H211505 3.417 3.193 11.034 1.1217 -0.5423 0.4475 16666TIP3 OH211506 3.633 1.362 10.606 0.2036 -0.2067 0.5965 16666TIP3 H111507 3.542 1.345 10.631 -0.4232 1.4503 -0.4266 16666TIP3 H211508 3.629 1.380 10.512 1.4554 0.8366 0.7275 16667TIP3 OH211509 0.991 7.815 9.476 -0.4963 -0.2938 0.8434 16667TIP3 H111510 0.929 7.768 9.531 -3.5722 0.3418 -1.7742 16667TIP3 H211511 0.946 7.897 9.453 1.3017 0.2067 -1.2236 16668TIP3 OH211512 4.811 11.912 0.668 -0.1711 0.3508 -0.1819 16668TIP3 H111513 4.798 11.859 0.590 -1.8417 -0.7112 0.7477 16668TIP3 H211514 4.742 11.978 0.663 0.7988 1.3722 -0.4449 16669TIP3 OH211515 10.985 8.685 9.926 0.2911 0.1931 -0.1487 16669TIP3 H111516 10.990 8.779 9.912 0.8442 0.1205 -0.4782 16669TIP3 H211517 10.893 8.663 9.911 0.2754 0.5865 -0.6519 16670TIP3 OH211518 3.534 7.974 4.083 -0.2035 -0.5370 0.0416 16670TIP3 H111519 3.550 7.977 4.177 -1.0810 -0.4463 0.1896 16670TIP3 H211520 3.493 8.059 4.063 1.8757 0.3495 -0.7883 16671TIP3 OH211521 10.014 3.483 9.939 0.2519 0.2307 0.6099 16671TIP3 H111522 10.030 3.393 9.912 0.2953 -0.7473 3.4897 16671TIP3 H211523 10.062 3.536 9.876 -0.1865 -1.6820 -1.4777 16672TIP3 OH211524 11.567 6.771 7.314 0.0188 -0.1947 -0.3062 16672TIP3 H111525 11.513 6.844 7.344 0.0658 0.0812 -0.8870 16672TIP3 H211526 11.657 6.799 7.329 0.2021 1.1507 -3.2576 16673TIP3 OH211527 5.557 3.700 1.689 -0.2937 0.1909 -0.3045 16673TIP3 H111528 5.530 3.694 1.598 1.0435 0.3817 -0.7456 16673TIP3 H211529 5.502 3.768 1.726 -2.2241 -1.2287 -0.4080 16674TIP3 OH211530 10.826 8.473 7.286 0.5340 -0.0559 -0.3572 16674TIP3 H111531 10.764 8.546 7.288 -0.2973 -0.7554 0.1023 16674TIP3 H211532 10.774 8.399 7.255 1.2957 -0.5224 -0.5287 16675TIP3 OH211533 3.805 4.051 0.995 0.0738 0.7291 0.4127 16675TIP3 H111534 3.896 4.076 1.006 0.5960 -0.9305 0.1540 16675TIP3 H211535 3.789 4.055 0.901 0.3338 -0.4026 0.3096 16676TIP3 OH211536 3.915 0.747 4.224 0.0582 0.2632 0.0412 16676TIP3 H111537 3.981 0.760 4.156 3.2895 -3.5404 1.9933 16676TIP3 H211538 3.964 0.748 4.306 -2.0158 -3.5286 1.5959 16677TIP3 OH211539 12.153 5.399 10.349 -0.2241 0.1121 -0.7825 16677TIP3 H111540 12.155 5.494 10.342 -0.9985 0.2542 0.4992 16677TIP3 H211541 12.075 5.381 10.401 0.6714 -1.1249 0.1952 16678TIP3 OH211542 8.468 2.846 8.206 0.3141 0.1008 0.2044 16678TIP3 H111543 8.482 2.920 8.264 -1.3891 0.5475 0.0845 16678TIP3 H211544 8.461 2.770 8.264 1.0007 0.1811 0.3994 16679TIP3 OH211545 5.479 7.707 0.950 0.6138 0.3039 -0.0999 16679TIP3 H111546 5.543 7.778 0.954 0.5037 0.3579 1.6797 16679TIP3 H211547 5.454 7.692 1.041 -0.5200 -0.9864 -0.5798 16680TIP3 OH211548 2.915 5.330 10.999 0.7689 0.1095 -0.0101 16680TIP3 H111549 2.879 5.372 0.010 -3.7026 0.4972 -1.9733 16680TIP3 H211550 2.918 5.237 11.021 -2.5351 -0.0825 0.1305 16681TIP3 OH211551 8.145 3.777 1.353 -0.0034 -0.0391 -0.1078 16681TIP3 H111552 8.100 3.825 1.422 -0.4753 0.3414 -0.6716 16681TIP3 H211553 8.123 3.824 1.273 0.1947 -0.7216 -0.5704 16682TIP3 OH211554 0.726 9.961 1.681 0.2409 0.0634 -0.0751 16682TIP3 H111555 0.721 10.019 1.758 -2.9459 1.1470 -0.9578 16682TIP3 H211556 0.640 9.920 1.676 0.2978 0.0777 -3.0719 16683TIP3 OH211557 4.043 11.624 10.299 0.0454 0.1258 0.6050 16683TIP3 H111558 3.980 11.569 10.344 1.6995 -0.9152 1.7579 16683TIP3 H211559 4.049 11.587 10.211 1.1102 -1.6176 1.3540 16684TIP3 OH211560 4.085 6.890 2.224 0.1648 -0.3921 0.2525 16684TIP3 H111561 4.056 6.883 2.315 0.7345 0.5627 0.5289 16684TIP3 H211562 4.118 6.980 2.217 2.3239 -1.1630 -0.2234 16685TIP3 OH211563 1.481 4.312 10.178 -0.0945 -0.2993 -0.2035 16685TIP3 H111564 1.488 4.407 10.175 0.9230 -0.2805 1.3296 16685TIP3 H211565 1.552 4.281 10.122 -0.3841 -0.1655 -0.6506 16686TIP3 OH211566 10.979 9.702 8.317 0.3582 -0.5544 0.7361 16686TIP3 H111567 11.074 9.702 8.306 0.4626 0.8289 1.3291 16686TIP3 H211568 10.956 9.795 8.321 -1.2412 -0.8208 -0.9850 16687TIP3 OH211569 10.035 7.802 8.559 -0.0274 0.0976 -0.1747 16687TIP3 H111570 10.087 7.882 8.555 0.4714 -0.1695 0.6625 16687TIP3 H211571 9.997 7.802 8.647 1.2959 -1.3695 0.4503 16688TIP3 OH211572 8.546 4.877 1.928 -0.2374 0.0426 -0.1784 16688TIP3 H111573 8.484 4.884 2.001 -0.1431 0.2252 -0.1148 16688TIP3 H211574 8.515 4.940 1.864 0.4661 0.8769 0.2841 16689TIP3 OH211575 5.095 5.494 2.239 -0.5146 0.0046 -0.6589 16689TIP3 H111576 5.022 5.432 2.231 0.5722 -1.2784 -1.0886 16689TIP3 H211577 5.173 5.441 2.222 0.5936 1.1591 0.5818 16690TIP3 OH211578 4.702 0.161 3.021 -0.0508 -0.4260 0.1058 16690TIP3 H111579 4.734 0.236 3.072 1.5033 -1.6170 0.9515 16690TIP3 H211580 4.662 0.201 2.944 2.3656 1.2492 -0.4032 16691TIP3 OH211581 11.464 10.564 8.758 0.1213 -0.0228 0.3308 16691TIP3 H111582 11.545 10.592 8.715 0.5281 -1.1910 0.2826 16691TIP3 H211583 11.408 10.642 8.759 1.4503 0.9620 0.8718 16692TIP3 OH211584 0.073 3.474 0.351 -0.1881 -0.0765 -0.2326 16692TIP3 H111585 0.013 3.546 0.329 0.7293 1.2984 1.4690 16692TIP3 H211586 0.072 3.471 0.447 1.2039 -1.1028 -0.2257 16693TIP3 OH211587 3.882 11.000 7.918 0.5068 -0.4003 -0.0047 16693TIP3 H111588 3.852 11.062 7.851 -2.0306 -0.0791 1.2926 16693TIP3 H211589 3.962 11.039 7.952 0.7163 0.4912 -1.4262 16694TIP3 OH211590 0.552 1.496 8.644 0.0538 -0.1208 -0.4586 16694TIP3 H111591 0.601 1.541 8.712 -0.6119 0.2389 -0.2102 16694TIP3 H211592 0.460 1.503 8.671 -0.1807 -0.3559 -1.1588 16695TIP3 OH211593 7.539 11.853 9.362 -0.5282 0.1068 -0.8111 16695TIP3 H111594 7.632 11.856 9.385 -0.6480 1.0153 -0.3975 16695TIP3 H211595 7.538 11.819 9.273 0.0989 -1.2166 -0.3555 16696TIP3 OH211596 7.038 10.401 9.680 -0.0384 0.2413 0.1235 16696TIP3 H111597 7.022 10.411 9.586 0.0118 1.7369 0.2433 16696TIP3 H211598 7.134 10.399 9.687 -0.0388 0.3406 0.1581 16697TIP3 OH211599 6.676 6.666 10.697 -0.0954 0.4584 0.1300 16697TIP3 H111600 6.671 6.690 10.604 -1.4927 0.1723 0.1091 16697TIP3 H211601 6.761 6.700 10.726 0.3297 0.6159 -1.2269 16698TIP3 OH211602 0.639 4.038 2.416 -0.0272 0.1890 0.4860 16698TIP3 H111603 0.635 3.992 2.499 -1.4372 1.1673 0.9932 16698TIP3 H211604 0.601 3.978 2.352 0.5695 -0.3537 0.6377 16699TIP3 OH211605 3.274 10.079 0.697 0.0169 -0.3550 0.1748 16699TIP3 H111606 3.282 10.076 0.602 -1.0490 -0.6524 0.0784 16699TIP3 H211607 3.203 10.018 0.717 0.6923 -0.8235 1.2235 16700TIP3 OH211608 0.960 7.016 8.529 0.0367 0.4417 0.0309 16700TIP3 H111609 0.920 6.962 8.598 -0.1360 1.5495 0.8309 16700TIP3 H211610 1.050 6.984 8.522 0.3214 0.8537 1.4031 16701TIP3 OH211611 10.444 3.906 7.972 0.1007 -0.1743 0.1715 16701TIP3 H111612 10.489 3.856 7.905 -1.2159 -2.4013 0.8250 16701TIP3 H211613 10.512 3.959 8.013 1.2612 -0.2109 -1.6105 16702TIP3 OH211614 8.276 8.074 7.902 0.1107 0.1539 -0.2816 16702TIP3 H111615 8.341 8.017 7.943 -0.0043 -0.5648 -1.0690 16702TIP3 H211616 8.314 8.097 7.817 -1.0163 -1.0300 -1.1610 16703TIP3 OH211617 3.861 3.886 1.996 -1.0633 0.3109 0.2273 16703TIP3 H111618 3.949 3.922 1.998 0.1001 -2.3080 -0.4458 16703TIP3 H211619 3.839 3.873 2.089 0.1880 -1.0209 0.3751 16704TIP3 OH211620 11.234 7.580 10.746 -0.5403 0.6239 0.5859 16704TIP3 H111621 11.324 7.595 10.718 -0.3683 -1.9025 -0.5084 16704TIP3 H211622 11.241 7.508 10.809 -1.9465 -1.2116 -1.2459 16705TIP3 OH211623 1.817 0.377 7.892 -0.0421 -0.3489 0.3736 16705TIP3 H111624 1.903 0.419 7.890 -0.9694 1.6707 -0.5810 16705TIP3 H211625 1.772 0.413 7.815 -2.2067 -0.2669 1.6104 16706TIP3 OH211626 5.046 3.466 0.979 0.0997 0.4883 -0.7625 16706TIP3 H111627 5.092 3.526 0.920 1.0670 0.8952 0.3616 16706TIP3 H211628 5.079 3.380 0.955 0.5333 0.6546 -0.7737 16707TIP3 OH211629 7.341 5.445 10.650 0.1216 0.1226 -0.7695 16707TIP3 H111630 7.319 5.538 10.650 0.7725 0.3489 1.6041 16707TIP3 H211631 7.258 5.400 10.660 0.0330 0.6266 1.0471 16708TIP3 OH211632 9.691 3.294 8.396 -0.2705 -0.5163 0.9527 16708TIP3 H111633 9.702 3.389 8.388 -0.9505 -0.2359 2.8252 16708TIP3 H211634 9.758 3.258 8.338 -2.3771 1.0127 -2.7818 16709TIP3 OH211635 1.119 3.241 2.507 -0.4154 0.3558 0.1598 16709TIP3 H111636 1.198 3.239 2.560 -0.9514 -0.3539 0.9739 16709TIP3 H211637 1.125 3.163 2.451 -0.9670 -0.2436 0.9075 16710TIP3 OH211638 10.114 2.159 9.740 -0.1777 0.0760 0.1135 16710TIP3 H111639 10.168 2.235 9.762 -1.6625 1.7280 -1.6349 16710TIP3 H211640 10.042 2.161 9.803 0.3916 -0.6176 0.8104 16711TIP3 OH211641 7.822 12.065 11.006 -0.0956 0.0974 0.0186 16711TIP3 H111642 7.853 11.975 11.009 -0.8661 -0.2175 -1.1689 16711TIP3 H211643 7.892 12.115 11.049 1.3658 -0.7790 -1.2601 16712TIP3 OH211644 9.896 1.027 7.745 0.1883 0.5134 -0.3764 16712TIP3 H111645 9.821 0.968 7.732 1.5966 -0.8785 -3.2353 16712TIP3 H211646 9.953 0.979 7.805 0.4913 -0.2499 -1.2431 16713TIP3 OH211647 11.467 9.150 8.890 0.7097 0.2602 -0.1429 16713TIP3 H111648 11.444 9.064 8.926 0.4793 0.1583 -0.5230 16713TIP3 H211649 11.470 9.135 8.795 1.1056 0.5703 -0.1785 16714TIP3 OH211650 8.043 0.636 9.108 0.0015 -0.1220 -0.3910 16714TIP3 H111651 8.104 0.691 9.060 0.2527 -1.0157 -1.1015 16714TIP3 H211652 8.004 0.578 9.042 -0.9749 -0.1563 0.1864 16715TIP3 OH211653 0.746 8.518 2.448 0.2167 -0.1649 0.0127 16715TIP3 H111654 0.705 8.589 2.398 -0.4161 0.7054 1.6940 16715TIP3 H211655 0.828 8.555 2.480 1.6622 -1.3853 -1.9878 16716TIP3 OH211656 6.078 5.518 2.507 -0.3088 0.2245 -0.6606 16716TIP3 H111657 6.101 5.525 2.599 -2.0555 1.5499 -0.2801 16716TIP3 H211658 6.071 5.608 2.476 -1.4310 -0.1591 -1.6264 16717TIP3 OH211659 2.425 0.981 0.031 -0.0591 -0.3437 -0.4275 16717TIP3 H111660 2.481 1.000 0.107 -0.1665 0.7905 -0.6182 16717TIP3 H211661 2.485 0.983 11.024 0.5429 -3.8613 -0.2278 16718TIP3 OH211662 7.398 4.893 9.589 0.0108 0.0015 0.1143 16718TIP3 H111663 7.459 4.857 9.653 0.0681 0.0954 0.1135 16718TIP3 H211664 7.314 4.853 9.610 0.2071 -0.6604 -0.3165 16719TIP3 OH211665 0.845 8.488 3.062 0.4920 -0.4364 -0.5806 16719TIP3 H111666 0.830 8.399 3.092 0.7448 -0.4459 -0.4737 16719TIP3 H211667 0.926 8.514 3.106 -1.0534 0.8804 1.6719 16720TIP3 OH211668 10.740 11.987 1.051 0.1955 0.7088 0.2457 16720TIP3 H111669 10.712 11.947 0.969 0.0702 1.9381 -0.3463 16720TIP3 H211670 10.666 12.043 1.077 -0.0767 -0.2242 1.6117 16721TIP3 OH211671 5.164 4.480 8.659 -0.2824 0.3364 0.5980 16721TIP3 H111672 5.097 4.545 8.638 -0.9620 -0.0557 1.5138 16721TIP3 H211673 5.211 4.466 8.576 0.8292 3.0280 0.6637 16722TIP3 OH211674 0.217 10.977 8.451 -0.1030 -0.1990 0.4463 16722TIP3 H111675 0.284 11.045 8.444 -1.3795 1.0542 -0.1300 16722TIP3 H211676 0.198 10.954 8.360 -0.8340 -0.1393 0.5815 16723TIP3 OH211677 0.553 11.839 0.008 0.1984 -0.4222 -0.4387 16723TIP3 H111678 0.459 11.823 0.012 0.4487 -2.1872 3.0744 16723TIP3 H211679 0.561 11.932 11.054 -2.5631 0.5043 1.8162 16724TIP3 OH211680 1.996 8.749 9.807 -0.6712 0.3462 0.1824 16724TIP3 H111681 2.014 8.813 9.738 -1.7502 1.7660 1.1355 16724TIP3 H211682 2.082 8.719 9.835 -0.1337 1.3027 -0.3897 16725TIP3 OH211683 9.611 5.984 2.048 0.1400 0.5120 -0.3667 16725TIP3 H111684 9.651 6.043 2.112 1.0479 -0.3678 -0.0974 16725TIP3 H211685 9.519 6.012 2.044 0.1949 0.9504 0.9074 16726TIP3 OH211686 5.052 9.844 2.651 -0.0201 -0.0320 0.5983 16726TIP3 H111687 5.076 9.909 2.584 1.5143 -1.3485 -0.1958 16726TIP3 H211688 5.049 9.893 2.733 2.2012 0.8665 0.1954 16727TIP3 OH211689 5.367 3.344 3.439 0.3662 0.0706 -0.1524 16727TIP3 H111690 5.371 3.340 3.344 -1.1690 0.1181 -0.2509 16727TIP3 H211691 5.306 3.416 3.458 -0.1924 -0.6257 0.8205 16728TIP3 OH211692 11.516 11.197 8.360 0.0036 -0.1501 0.2596 16728TIP3 H111693 11.606 11.172 8.382 1.4928 2.5391 -2.1346 16728TIP3 H211694 11.520 11.221 8.267 -3.4800 -0.8824 -0.2097 16729TIP3 OH211695 3.812 5.803 10.862 0.2022 -0.3864 -0.0422 16729TIP3 H111696 3.816 5.783 10.769 -1.3616 -0.6026 -0.0955 16729TIP3 H211697 3.848 5.891 10.870 0.2057 -0.3082 -0.8658 16730TIP3 OH211698 2.897 7.208 9.719 -0.2954 -0.1590 -0.1426 16730TIP3 H111699 2.981 7.254 9.722 0.2387 -1.1144 0.1095 16730TIP3 H211700 2.908 7.134 9.779 -1.5430 0.0496 0.3901 16731TIP3 OH211701 7.895 0.353 1.128 -0.3080 -0.5674 0.1410 16731TIP3 H111702 7.821 0.390 1.081 -0.7987 0.0394 1.3321 16731TIP3 H211703 7.856 0.298 1.195 0.2479 0.4818 1.3851 16732TIP3 OH211704 3.834 10.558 0.596 -0.4565 0.4355 0.2184 16732TIP3 H111705 3.929 10.550 0.600 -0.4807 -0.1065 -0.3098 16732TIP3 H211706 3.818 10.630 0.535 -0.3799 1.0042 0.8467 16733TIP3 OH211707 0.645 5.672 0.150 -0.0245 -0.1049 -0.2080 16733TIP3 H111708 0.569 5.643 0.200 0.0054 0.9405 0.4688 16733TIP3 H211709 0.615 5.748 0.101 0.0542 -0.8917 -1.5194 16734TIP3 OH211710 9.476 0.919 8.830 0.4130 0.1212 0.6627 16734TIP3 H111711 9.392 0.957 8.803 0.6549 -0.1865 -0.5988 16734TIP3 H211712 9.469 0.910 8.925 -0.1709 2.0628 0.8484 16735TIP3 OH211713 3.851 6.625 10.653 -0.8064 0.3594 0.1350 16735TIP3 H111714 3.832 6.718 10.638 -2.3954 -0.1753 -1.5569 16735TIP3 H211715 3.896 6.623 10.737 0.6811 2.8235 -0.4806 16736TIP3 OH211716 6.485 4.085 0.358 -0.2857 0.2555 0.4272 16736TIP3 H111717 6.505 4.140 0.282 2.1174 -1.6677 -0.4724 16736TIP3 H211718 6.530 4.129 0.431 -0.5324 0.8166 0.2505 16737TIP3 OH211719 0.855 7.277 7.763 0.0835 -0.0974 0.2127 16737TIP3 H111720 0.803 7.198 7.775 -0.1652 -0.2534 -1.6852 16737TIP3 H211721 0.792 7.349 7.774 -0.3689 -0.2617 -1.1454 16738TIP3 OH211722 10.528 0.508 2.768 -0.0446 -0.3061 0.3563 16738TIP3 H111723 10.553 0.600 2.758 0.1493 0.0734 3.3885 16738TIP3 H211724 10.445 0.501 2.721 0.2562 1.2413 -0.4802 16739TIP3 OH211725 7.944 10.744 10.599 -0.4319 -0.0001 -0.2654 16739TIP3 H111726 8.013 10.794 10.642 -0.4083 0.3162 -0.6608 16739TIP3 H211727 7.952 10.655 10.635 -0.3554 0.2322 0.3015 16740TIP3 OH211728 6.153 5.469 9.940 0.3270 0.1027 0.4915 16740TIP3 H111729 6.154 5.559 9.972 0.0070 0.1429 0.3959 16740TIP3 H211730 6.084 5.468 9.873 -0.4495 -0.4791 1.2745 16741TIP3 OH211731 8.505 0.547 11.024 0.6843 0.1887 0.7330 16741TIP3 H111732 8.482 0.633 11.059 -1.5573 -1.2647 3.2354 16741TIP3 H211733 8.458 0.542 10.940 0.2678 1.1419 0.8975 16742TIP3 OH211734 6.171 5.121 8.062 0.2971 -0.5543 0.0925 16742TIP3 H111735 6.246 5.065 8.041 0.5836 -0.1963 0.1425 16742TIP3 H211736 6.176 5.133 8.157 1.1771 0.8390 -0.0880 16743TIP3 OH211737 10.649 7.433 2.642 -0.0864 0.3944 0.2013 16743TIP3 H111738 10.660 7.438 2.547 2.0696 -0.1765 0.3494 16743TIP3 H211739 10.642 7.339 2.660 0.1929 0.4522 0.6323 16744TIP3 OH211740 9.700 3.509 1.911 -0.4803 -0.4726 -0.0159 16744TIP3 H111741 9.657 3.591 1.935 -0.4597 -0.7544 1.0140 16744TIP3 H211742 9.711 3.462 1.993 1.8438 -0.3955 -0.2102 16745TIP3 OH211743 11.874 2.976 8.225 -0.1904 0.0840 0.0772 16745TIP3 H111744 11.920 2.907 8.273 -0.7301 -1.6983 -1.8575 16745TIP3 H211745 11.805 3.005 8.286 -0.4691 -1.6692 0.6453 16746TIP3 OH211746 4.675 8.824 0.785 0.2405 0.9727 -0.3580 16746TIP3 H111747 4.753 8.771 0.803 -1.2699 -1.4594 -0.5235 16746TIP3 H211748 4.671 8.886 0.858 2.5870 1.5600 -0.6518 16747TIP3 OH211749 0.073 2.025 2.850 0.0329 0.9641 0.2918 16747TIP3 H111750 12.154 2.015 2.891 0.2347 -0.6183 0.4074 16747TIP3 H211751 0.099 2.114 2.872 -1.1798 1.1739 1.0291 16748TIP3 OH211752 2.001 10.169 8.283 -0.3337 0.2791 -0.5394 16748TIP3 H111753 1.919 10.148 8.238 -0.1081 0.2317 -0.9315 16748TIP3 H211754 1.974 10.219 8.360 -0.7226 0.3672 -0.7303 16749TIP3 OH211755 1.050 2.652 6.955 -0.0597 0.0070 0.2739 16749TIP3 H111756 1.071 2.734 6.911 -2.7921 0.8114 0.3263 16749TIP3 H211757 0.974 2.671 7.010 -1.4182 -2.7181 -0.4346 16750TIP3 OH211758 3.046 2.129 2.128 -0.5206 0.2665 -0.0243 16750TIP3 H111759 3.118 2.135 2.191 0.0654 -1.1302 -0.5018 16750TIP3 H211760 3.032 2.219 2.099 0.4960 0.6753 0.6738 16751TIP3 OH211761 11.298 3.820 2.878 1.1768 -0.1453 0.5085 16751TIP3 H111762 11.363 3.756 2.907 0.6738 0.0087 2.0272 16751TIP3 H211763 11.219 3.798 2.927 -0.1100 -0.6601 -1.6778 16752TIP3 OH211764 7.541 6.512 9.688 0.2959 -0.5348 0.4047 16752TIP3 H111765 7.469 6.477 9.635 1.8034 0.2050 -2.3846 16752TIP3 H211766 7.597 6.436 9.705 1.0086 -0.4471 -1.2737 16753TIP3 OH211767 9.542 6.874 8.741 0.0547 -0.3744 0.0617 16753TIP3 H111768 9.603 6.907 8.676 0.9584 -1.3921 0.3765 16753TIP3 H211769 9.559 6.927 8.819 -0.5840 0.4117 -0.3207 16754TIP3 OH211770 1.230 6.357 0.654 -0.3836 0.1805 0.5491 16754TIP3 H111771 1.250 6.360 0.748 0.4963 -1.3975 0.4502 16754TIP3 H211772 1.238 6.448 0.625 0.3460 0.5516 1.8050 16755TIP3 OH211773 0.391 9.909 0.039 -0.2536 0.6358 0.0297 16755TIP3 H111774 0.423 9.998 0.055 -0.7255 0.6022 1.1967 16755TIP3 H211775 0.421 9.889 11.018 -0.7126 2.2062 -0.5085 16756TIP3 OH211776 3.048 3.394 3.780 0.5798 0.0080 -0.0917 16756TIP3 H111777 3.016 3.349 3.858 1.7810 -0.8599 -0.0697 16756TIP3 H211778 3.095 3.470 3.813 -1.6890 1.5570 -0.1374 16757TIP3 OH211779 6.832 10.075 0.621 -0.2304 0.2039 -0.1471 16757TIP3 H111780 6.791 10.152 0.661 0.0854 -0.3321 1.2904 16757TIP3 H211781 6.851 10.018 0.696 -0.0521 -1.0670 -1.1422 16758TIP3 OH211782 0.058 5.822 9.067 -0.6957 -0.2814 0.2365 16758TIP3 H111783 0.040 5.887 8.999 0.2194 0.2017 0.4295 16758TIP3 H211784 0.079 5.742 9.020 -3.3112 -0.8932 0.0058 16759TIP3 OH211785 3.683 1.569 1.391 -0.0209 -0.3266 0.3894 16759TIP3 H111786 3.643 1.655 1.381 -0.5103 -0.6370 -0.3959 16759TIP3 H211787 3.612 1.514 1.425 -0.0939 -0.7321 -0.4129 16760TIP3 OH211788 3.290 11.305 3.610 0.0629 0.5441 0.1631 16760TIP3 H111789 3.315 11.392 3.639 1.2888 0.0745 0.5575 16760TIP3 H211790 3.295 11.251 3.688 -0.0887 -0.0035 -0.1987 16761TIP3 OH211791 7.403 12.166 9.874 -0.1648 0.3572 0.4316 16761TIP3 H111792 7.464 12.128 9.938 -0.8917 -2.7657 -0.5377 16761TIP3 H211793 7.438 0.085 9.857 1.4264 0.4034 3.2349 16762TIP3 OH211794 3.012 10.254 3.744 0.6782 0.2499 0.2811 16762TIP3 H111795 3.065 10.296 3.811 0.3043 1.8178 -0.3500 16762TIP3 H211796 3.075 10.224 3.679 0.9474 -0.0600 0.6830 16763TIP3 OH211797 5.094 1.236 2.219 -0.1369 0.2053 -0.5359 16763TIP3 H111798 5.056 1.216 2.304 2.0115 0.1411 0.4920 16763TIP3 H211799 5.020 1.236 2.159 -2.0231 2.1156 1.5988 16764TIP3 OH211800 6.713 1.458 0.273 0.2457 -0.6007 -0.2597 16764TIP3 H111801 6.727 1.468 0.179 0.8269 -0.7136 -0.1929 16764TIP3 H211802 6.776 1.390 0.299 -0.0080 -0.6668 0.1834 16765TIP3 OH211803 3.619 0.517 10.443 -0.7829 0.3013 -0.6630 16765TIP3 H111804 3.603 0.429 10.408 2.1716 -1.0583 1.0454 16765TIP3 H211805 3.668 0.562 10.374 -1.4595 0.2962 -1.1590 16766TIP3 OH211806 5.181 10.973 3.275 0.2712 0.3212 0.0113 16766TIP3 H111807 5.145 10.976 3.187 0.9462 -0.3373 -0.2965 16766TIP3 H211808 5.124 11.032 3.326 -0.6587 0.0254 -0.6548 16767TIP3 OH211809 0.968 3.000 2.834 0.3644 -0.0439 0.0975 16767TIP3 H111810 1.040 2.950 2.795 0.0043 -0.6072 0.1504 16767TIP3 H211811 0.891 2.945 2.821 -0.1416 0.7424 -0.3389 16768TIP3 OH211812 11.299 3.052 0.213 -0.3799 0.1494 0.0078 16768TIP3 H111813 11.332 3.002 0.288 -0.9614 -2.4876 -1.3507 16768TIP3 H211814 11.378 3.077 0.164 -0.0772 0.3976 0.6172 16769TIP3 OH211815 8.005 3.962 9.171 -1.0463 -0.6066 -0.5474 16769TIP3 H111816 8.068 3.894 9.147 -0.9618 -0.7593 0.0910 16769TIP3 H211817 8.049 4.044 9.148 -2.2111 -0.8014 -3.8675 16770TIP3 OH211818 10.613 2.166 7.679 0.0769 -0.5091 0.2770 16770TIP3 H111819 10.585 2.115 7.755 0.5515 -2.5670 -0.8415 16770TIP3 H211820 10.681 2.112 7.638 -0.2588 0.4581 -1.6750 16771TIP3 OH211821 0.024 11.045 9.658 -0.3937 0.1372 0.0856 16771TIP3 H111822 0.117 11.028 9.645 -0.6154 -1.4085 0.4088 16771TIP3 H211823 0.006 11.123 9.605 1.0330 0.3319 -0.1355 16772TIP3 OH211824 8.879 0.627 10.805 -0.1126 0.0577 0.8893 16772TIP3 H111825 8.810 0.565 10.831 -1.8846 1.3380 -0.4678 16772TIP3 H211826 8.908 0.665 10.888 -1.7635 0.1751 1.4683 16773TIP3 OH211827 5.879 7.345 8.583 0.4640 0.5458 0.1800 16773TIP3 H111828 5.905 7.329 8.674 -1.3162 0.0863 0.6495 16773TIP3 H211829 5.816 7.417 8.588 -0.6655 -0.3609 -0.5133 16774TIP3 OH211830 3.293 8.268 10.446 -0.1362 0.1765 0.0820 16774TIP3 H111831 3.234 8.265 10.521 -2.6117 -0.2981 -1.7737 16774TIP3 H211832 3.302 8.361 10.426 -0.1443 0.2573 0.4435 16775TIP3 OH211833 9.007 10.499 1.854 0.1051 0.0753 0.5261 16775TIP3 H111834 8.974 10.579 1.812 2.3689 0.2037 -1.1580 16775TIP3 H211835 9.022 10.438 1.782 3.4520 0.0402 1.1232 16776TIP3 OH211836 3.870 5.531 7.863 0.4785 -0.7111 0.3604 16776TIP3 H111837 3.811 5.576 7.802 -0.3537 -0.3583 1.3815 16776TIP3 H211838 3.884 5.595 7.934 1.6402 -1.0086 0.4192 16777TIP3 OH211839 3.540 8.562 10.456 -0.0733 -0.0141 0.2296 16777TIP3 H111840 3.631 8.591 10.459 -0.3590 0.9033 0.1466 16777TIP3 H211841 3.494 8.619 10.518 -0.7850 0.2326 -0.5162 16778TIP3 OH211842 2.707 2.384 3.388 -0.1935 0.3181 -0.5330 16778TIP3 H111843 2.682 2.463 3.340 -2.3054 1.2406 1.8639 16778TIP3 H211844 2.773 2.413 3.450 1.5126 -0.5798 -1.8444 16779TIP3 OH211845 8.807 10.865 1.138 0.6657 -0.0085 0.2403 16779TIP3 H111846 8.844 10.842 1.053 -2.6267 0.9634 -1.5969 16779TIP3 H211847 8.785 10.781 1.178 1.2090 -0.4325 -0.3218 16780TIP3 OH211848 8.967 8.977 9.385 -0.7875 -0.5648 0.2953 16780TIP3 H111849 9.015 8.972 9.303 -3.1553 -0.8375 -1.1715 16780TIP3 H211850 9.031 9.006 9.449 1.8980 -3.1546 -0.9791 16781TIP3 OH211851 9.539 12.101 1.840 0.1929 0.3122 -0.7418 16781TIP3 H111852 9.504 12.110 1.929 -0.3458 -2.2236 -0.6214 16781TIP3 H211853 9.632 12.082 1.852 0.1183 -0.0391 -0.7056 16782TIP3 OH211854 1.071 0.210 8.148 -0.4555 0.5590 0.5356 16782TIP3 H111855 1.118 0.183 8.069 -0.1709 -0.4735 1.0353 16782TIP3 H211856 1.116 0.165 8.219 -1.7702 0.0646 1.0975 16783TIP3 OH211857 0.676 0.724 2.798 0.2970 -0.0759 0.1529 16783TIP3 H111858 0.750 0.664 2.802 -0.4616 -0.9971 0.7191 16783TIP3 H211859 0.716 0.811 2.787 1.5191 -0.4089 1.6239 16784TIP3 OH211860 11.298 0.285 9.539 -0.0570 -0.3924 -0.0070 16784TIP3 H111861 11.234 0.251 9.602 1.1121 -0.3692 1.2413 16784TIP3 H211862 11.285 0.380 9.541 -0.3712 -0.4298 -0.1944 16785TIP3 OH211863 8.033 11.473 0.529 0.3785 0.7218 0.2366 16785TIP3 H111864 7.941 11.449 0.539 0.4852 0.5598 0.8676 16785TIP3 H211865 8.032 11.552 0.474 -0.1362 0.7400 0.2719 16786TIP3 OH211866 8.449 3.554 8.649 0.2402 0.2002 0.1561 16786TIP3 H111867 8.406 3.628 8.605 -0.9989 -1.5870 -1.8649 16786TIP3 H211868 8.381 3.487 8.655 1.5287 -1.0746 1.1704 16787TIP3 OH211869 3.154 10.009 2.550 -0.1676 -0.4259 -0.0186 16787TIP3 H111870 3.108 10.092 2.543 0.7683 0.4574 2.9723 16787TIP3 H211871 3.155 9.990 2.643 3.9155 -1.2703 -0.0587 16788TIP3 OH211872 7.313 7.340 0.684 -0.1949 0.1957 0.0826 16788TIP3 H111873 7.238 7.284 0.702 -0.9855 1.0595 -0.3851 16788TIP3 H211874 7.278 7.429 0.692 0.7399 0.6142 -0.3430 16789TIP3 OH211875 7.860 7.490 0.239 0.2327 0.3053 0.0855 16789TIP3 H111876 7.775 7.477 0.198 0.7439 -1.6114 -0.4568 16789TIP3 H211877 7.844 7.481 0.332 -0.1777 0.1270 -0.0031 16790TIP3 OH211878 6.567 2.082 2.113 0.4480 -0.7787 0.1912 16790TIP3 H111879 6.596 2.173 2.124 1.8379 -0.9537 -1.6667 16790TIP3 H211880 6.576 2.044 2.201 1.6186 0.3881 0.6164 16791TIP3 OH211881 8.814 9.862 8.039 0.0052 0.0261 -0.4687 16791TIP3 H111882 8.791 9.925 8.108 -0.2071 0.1422 -0.6443 16791TIP3 H211883 8.855 9.915 7.971 0.6908 -0.1623 -0.2120 16792TIP3 OH211884 6.242 11.590 1.060 -0.1187 0.0341 -0.7332 16792TIP3 H111885 6.314 11.638 1.102 0.9303 -1.6108 -0.5383 16792TIP3 H211886 6.283 11.545 0.986 -0.7357 -1.6454 -0.0970 16793TIP3 OH211887 9.675 5.549 8.285 -0.0681 -0.0804 0.4287 16793TIP3 H111888 9.762 5.576 8.315 0.6431 -2.1541 0.4231 16793TIP3 H211889 9.664 5.591 8.200 0.8800 0.3215 0.4968 16794TIP3 OH211890 4.433 6.758 0.531 -0.8612 0.3669 0.1197 16794TIP3 H111891 4.391 6.705 0.599 -0.2280 0.7158 0.7925 16794TIP3 H211892 4.412 6.848 0.554 -1.8220 0.4355 -0.9484 16795TIP3 OH211893 6.189 8.763 2.713 -0.3841 -0.2384 0.1317 16795TIP3 H111894 6.126 8.692 2.722 -0.9219 0.4115 1.9985 16795TIP3 H211895 6.272 8.725 2.742 -0.3444 -0.5367 -0.3742 16796TIP3 OH211896 8.351 4.889 4.490 -0.1410 0.7519 -0.1321 16796TIP3 H111897 8.441 4.914 4.511 -0.2864 -0.4489 2.2485 16796TIP3 H211898 8.338 4.806 4.535 -2.4456 0.8823 -0.4485 16797TIP3 OH211899 0.819 11.258 7.601 0.1519 0.8704 -0.1330 16797TIP3 H111900 0.871 11.195 7.650 0.7787 1.3522 -0.1572 16797TIP3 H211901 0.787 11.210 7.525 1.0422 0.7037 -0.4149 16798TIP3 OH211902 4.293 1.575 9.346 0.3123 -0.0925 0.0645 16798TIP3 H111903 4.388 1.573 9.344 0.2970 -0.7016 -0.4516 16798TIP3 H211904 4.271 1.629 9.422 1.0665 -0.6573 0.6968 16799TIP3 OH211905 10.886 7.603 8.919 0.0853 -0.1753 -0.0849 16799TIP3 H111906 10.796 7.620 8.890 0.0843 -0.8038 -0.4899 16799TIP3 H211907 10.877 7.578 9.011 -0.1736 -0.3123 -0.1437 16800TIP3 OH211908 10.920 11.666 7.260 -0.2412 0.3719 0.0597 16800TIP3 H111909 11.015 11.653 7.260 0.0511 2.2635 0.0059 16800TIP3 H211910 10.886 11.597 7.202 1.4752 1.9374 -3.0258 16801TIP3 OH211911 0.934 1.515 9.945 0.2890 -0.0052 0.2304 16801TIP3 H111912 1.024 1.483 9.933 -0.2715 -1.8573 0.7036 16801TIP3 H211913 0.935 1.557 10.031 0.4418 -1.0897 0.7755 16802TIP3 OH211914 7.813 10.277 10.578 0.0788 -0.4617 -0.6184 16802TIP3 H111915 7.817 10.201 10.520 0.9769 -2.1936 1.5562 16802TIP3 H211916 7.866 10.344 10.534 -0.2745 -1.2710 -2.3332 16803TIP3 OH211917 9.819 11.256 9.757 0.4761 -0.2646 0.0848 16803TIP3 H111918 9.830 11.344 9.722 -0.3738 0.7670 2.2386 16803TIP3 H211919 9.724 11.246 9.768 0.4782 -1.8194 -0.9549 16804TIP3 OH211920 8.388 0.895 2.797 0.0314 0.4209 0.6911 16804TIP3 H111921 8.318 0.830 2.802 -0.3560 0.4333 -2.7248 16804TIP3 H211922 8.350 0.973 2.837 -0.4028 -0.6684 2.5180 16805TIP3 OH211923 11.221 5.745 8.229 -0.7998 0.3834 0.1794 16805TIP3 H111924 11.239 5.682 8.300 -2.4195 0.5730 0.8082 16805TIP3 H211925 11.131 5.727 8.204 -0.6453 1.1550 -1.0115 16806TIP3 OH211926 0.954 7.579 1.007 -0.1152 0.4119 -0.7341 16806TIP3 H111927 0.900 7.652 1.035 -0.1330 0.3094 -0.5005 16806TIP3 H211928 1.044 7.607 1.023 -0.1325 0.2864 -0.4108 16807TIP3 OH211929 11.687 11.459 8.112 -0.9108 0.7439 0.4826 16807TIP3 H111930 11.629 11.383 8.107 0.0472 0.0746 -1.1745 16807TIP3 H211931 11.648 11.522 8.050 0.9530 -0.3579 -1.9487 16808TIP3 OH211932 9.780 2.139 8.517 0.3260 -0.0780 -0.1101 16808TIP3 H111933 9.695 2.095 8.522 -0.1899 0.8499 -0.6189 16808TIP3 H211934 9.844 2.069 8.535 -0.5886 -0.4898 1.7829 16809TIP3 OH211935 9.533 3.885 9.417 -0.1599 0.1195 -0.1351 16809TIP3 H111936 9.439 3.874 9.431 -0.0778 -0.0684 0.3126 16809TIP3 H211937 9.540 3.926 9.331 -0.5733 -1.9449 -1.2364 16810TIP3 OH211938 3.782 0.792 1.272 -1.0515 -0.0137 -0.2267 16810TIP3 H111939 3.691 0.774 1.248 -0.7271 -2.4743 0.1380 16810TIP3 H211940 3.832 0.721 1.232 0.4787 0.2354 1.1280 16811TIP3 OH211941 5.969 7.871 2.666 0.4726 0.3677 -0.3787 16811TIP3 H111942 5.985 7.964 2.681 0.5654 0.5429 -1.5266 16811TIP3 H211943 6.006 7.828 2.744 0.7314 1.2541 0.0013 16812TIP3 OH211944 5.432 11.326 3.294 0.3259 -0.7813 -0.1904 16812TIP3 H111945 5.427 11.397 3.358 0.7837 0.0720 -1.0637 16812TIP3 H211946 5.508 11.275 3.320 1.5376 0.5496 -0.9950 16813TIP3 OH211947 10.247 0.438 2.663 -0.0487 0.3777 -0.6977 16813TIP3 H111948 10.278 0.455 2.574 -0.6996 1.4292 -0.7395 16813TIP3 H211949 10.214 0.349 2.660 3.7310 -1.1886 -0.4231 16814TIP3 OH211950 4.508 4.852 9.933 -0.2223 0.2559 0.2033 16814TIP3 H111951 4.418 4.825 9.947 -0.4896 0.9058 -0.1941 16814TIP3 H211952 4.526 4.916 10.002 -0.5807 1.2663 -0.6076 16815TIP3 OH211953 7.509 7.720 0.550 -0.1119 -0.0732 -0.6878 16815TIP3 H111954 7.460 7.799 0.576 -1.9406 -1.0826 -0.9059 16815TIP3 H211955 7.555 7.746 0.471 1.5785 1.5808 0.7432 16816TIP3 OH211956 7.248 0.546 1.677 -0.6625 -0.7350 -0.2246 16816TIP3 H111957 7.338 0.567 1.652 -0.7603 2.5117 1.5511 16816TIP3 H211958 7.257 0.482 1.748 0.3709 0.4525 0.7665 16817TIP3 OH211959 7.990 10.117 1.356 -0.1868 -0.3276 -0.0755 16817TIP3 H111960 8.069 10.171 1.369 -0.4395 0.4362 -1.5287 16817TIP3 H211961 7.986 10.103 1.262 -0.5727 -2.2688 0.1939 16818TIP3 OH211962 5.995 0.099 8.293 -0.5570 0.1559 0.5338 16818TIP3 H111963 6.028 0.042 8.224 0.9881 0.2917 1.1206 16818TIP3 H211964 5.945 0.166 8.246 1.5932 1.0498 -0.6434 16819TIP3 OH211965 0.485 9.556 1.266 0.2137 -0.2894 -0.4803 16819TIP3 H111966 0.499 9.618 1.195 1.2244 -0.8780 -0.8168 16819TIP3 H211967 0.535 9.592 1.339 -0.3469 0.0111 -0.2393 16820TIP3 OH211968 8.331 5.118 0.891 0.3472 -0.0291 -0.0466 16820TIP3 H111969 8.399 5.093 0.829 -0.5984 -1.3987 -0.5715 16820TIP3 H211970 8.298 5.202 0.858 -0.0701 -0.6878 -1.3553 16821TIP3 OH211971 11.463 6.742 2.881 0.8310 -0.2709 -0.0617 16821TIP3 H111972 11.533 6.717 2.820 0.5127 -0.0092 -0.5440 16821TIP3 H211973 11.385 6.748 2.826 0.4890 -0.2566 0.4180 16822TIP3 OH211974 1.520 8.621 7.842 -0.4527 -0.6349 -0.2097 16822TIP3 H111975 1.475 8.593 7.762 -0.5542 -1.3913 0.1085 16822TIP3 H211976 1.606 8.578 7.837 0.1359 0.5304 -0.6465 16823TIP3 OH211977 2.312 7.724 8.765 -0.3026 0.0816 0.0340 16823TIP3 H111978 2.302 7.732 8.860 0.3977 1.1606 0.0405 16823TIP3 H211979 2.396 7.767 8.747 -1.5225 2.0400 -1.3368 16824TIP3 OH211980 2.031 3.179 9.533 0.0007 0.4299 0.0801 16824TIP3 H111981 1.939 3.190 9.510 -0.0360 -0.2267 -0.1119 16824TIP3 H211982 2.050 3.250 9.594 -0.8077 0.1988 0.6136 16825TIP3 OH211983 8.278 6.143 2.265 0.1936 0.3448 0.4098 16825TIP3 H111984 8.250 6.194 2.341 0.3004 1.5785 -0.3582 16825TIP3 H211985 8.337 6.077 2.300 -1.9058 -0.9373 1.7898 16826TIP3 OH211986 5.270 10.870 1.024 -0.2737 0.1017 0.0346 16826TIP3 H111987 5.343 10.867 1.084 -0.8552 0.8431 0.7986 16826TIP3 H211988 5.307 10.901 0.941 0.6286 -1.4463 -0.1729 16827TIP3 OH211989 2.180 7.629 9.156 -0.5459 -0.7087 -0.8017 16827TIP3 H111990 2.213 7.717 9.138 0.5997 -1.1260 -0.8844 16827TIP3 H211991 2.101 7.642 9.208 0.8020 0.3446 1.1127 16828TIP3 OH211992 11.960 9.235 1.862 -0.4109 -0.3813 -0.3551 16828TIP3 H111993 11.906 9.311 1.881 -0.8105 -0.5750 -0.7090 16828TIP3 H211994 12.033 9.270 1.810 -0.4594 -0.2008 -0.3008 16829TIP3 OH211995 2.959 5.074 10.473 -0.2118 -0.1325 0.0364 16829TIP3 H111996 2.871 5.052 10.505 -0.2777 1.3103 0.9079 16829TIP3 H211997 2.969 5.167 10.493 1.3019 -0.1408 -0.5885 16830TIP3 OH211998 1.200 8.570 7.846 0.2218 0.2379 0.6311 16830TIP3 H111999 1.215 8.515 7.923 -0.1424 0.1024 0.6070 16830TIP3 H212000 1.263 8.538 7.781 -1.1973 -1.4057 -0.0306 16831TIP3 OH212001 6.841 10.233 1.040 0.3090 0.0605 -0.6309 16831TIP3 H112002 6.792 10.267 1.115 2.0993 0.3349 0.4728 16831TIP3 H212003 6.868 10.145 1.067 -1.4175 -1.0070 -2.1307 16832TIP3 OH212004 11.209 4.859 0.232 0.4933 0.1479 0.1508 16832TIP3 H112005 11.256 4.862 0.315 1.0891 -0.5487 -0.1540 16832TIP3 H212006 11.277 4.857 0.165 0.0610 -1.0765 -0.2906 16833TIP3 OH212007 4.153 11.533 9.548 0.2113 0.1415 0.1613 16833TIP3 H112008 4.174 11.611 9.599 1.3814 0.6146 -1.0124 16833TIP3 H212009 4.103 11.566 9.474 0.2430 -0.2988 -0.0553 16834TIP3 OH212010 3.999 8.529 10.721 0.2347 0.2404 0.1752 16834TIP3 H112011 3.966 8.512 10.809 0.7489 0.3845 0.4036 16834TIP3 H212012 4.092 8.549 10.734 0.8545 -1.8249 -0.5978 16835TIP3 OH212013 4.160 1.694 2.341 0.0907 -0.3359 -0.0583 16835TIP3 H112014 4.252 1.714 2.323 -0.0041 1.0164 0.8356 16835TIP3 H212015 4.158 1.672 2.434 -0.7445 1.6219 0.4475 16836TIP3 OH212016 0.501 2.180 8.395 0.2044 0.2686 -0.5505 16836TIP3 H112017 0.588 2.205 8.364 1.1098 -1.5608 0.3496 16836TIP3 H212018 0.491 2.228 8.477 0.9296 -0.4759 -0.0095 16837TIP3 OH212019 7.814 8.270 2.312 -0.0034 -0.6516 0.1014 16837TIP3 H112020 7.741 8.242 2.368 0.5155 -1.3492 0.4587 16837TIP3 H212021 7.845 8.352 2.351 -0.7780 -0.1980 -0.2282 16838TIP3 OH212022 3.593 9.341 2.031 0.3375 -0.4329 -0.0497 16838TIP3 H112023 3.681 9.310 2.006 0.1042 -0.8699 -0.3437 16838TIP3 H212024 3.537 9.264 2.019 -0.0765 -0.1692 0.1931 16839TIP3 OH212025 11.222 6.476 9.961 0.2888 -0.1810 -0.3816 16839TIP3 H112026 11.174 6.464 10.043 -1.1395 -3.3354 -1.5254 16839TIP3 H212027 11.302 6.425 9.973 0.3554 -0.1574 -0.7379 16840TIP3 OH212028 1.979 5.930 1.880 -0.1199 -0.0150 -0.3542 16840TIP3 H112029 1.894 5.972 1.893 -1.0341 -2.0162 0.3866 16840TIP3 H212030 2.032 5.960 1.954 0.3035 2.2254 -1.4664 16841TIP3 OH212031 0.608 6.522 0.751 0.3211 -0.2307 0.1403 16841TIP3 H112032 0.702 6.506 0.742 0.1790 -0.1395 -2.0313 16841TIP3 H212033 0.595 6.610 0.717 -0.6651 -0.5824 -0.4374 16842TIP3 OH212034 6.929 11.025 10.121 0.2117 0.4048 0.1096 16842TIP3 H112035 6.927 11.034 10.216 -0.7111 -0.2990 0.1728 16842TIP3 H212036 6.984 10.949 10.105 0.0401 0.2794 0.1077 16843TIP3 OH212037 6.211 8.139 8.321 0.1832 -0.2549 -0.0313 16843TIP3 H112038 6.265 8.170 8.393 0.1739 -0.1980 -0.0496 16843TIP3 H212039 6.158 8.069 8.360 1.0643 -1.0818 -0.2859 16844TIP3 OH212040 0.463 5.944 9.765 -0.6580 0.2266 -0.5186 16844TIP3 H112041 0.491 5.895 9.842 0.0068 1.1075 -0.1743 16844TIP3 H212042 0.369 5.928 9.758 -0.8690 0.6872 0.9015 16845TIP3 OH212043 4.331 11.061 8.306 -0.0252 0.2272 0.1227 16845TIP3 H112044 4.299 11.150 8.298 -2.6220 -0.6130 0.3241 16845TIP3 H212045 4.389 11.063 8.382 1.0086 1.9619 -0.6503 16846TIP3 OH212046 6.465 10.761 2.069 0.3580 0.2819 -0.0778 16846TIP3 H112047 6.506 10.676 2.086 -0.5143 -0.2958 -0.7523 16846TIP3 H212048 6.383 10.740 2.024 -0.1133 1.4643 0.1792 16847TIP3 OH212049 4.737 10.083 9.162 0.0113 0.2818 0.2712 16847TIP3 H112050 4.733 10.083 9.258 1.5099 -0.3618 0.3520 16847TIP3 H212051 4.660 10.134 9.136 -1.1498 -0.6029 1.7676 16848TIP3 OH212052 2.359 9.274 2.384 -0.3412 0.7004 0.0944 16848TIP3 H112053 2.455 9.275 2.386 -0.2365 -0.2609 -1.9116 16848TIP3 H212054 2.337 9.235 2.299 -2.5216 0.3866 0.7369 16849TIP3 OH212055 6.808 0.594 3.060 0.0111 -0.3667 0.3663 16849TIP3 H112056 6.726 0.608 3.107 1.1078 0.3990 2.1635 16849TIP3 H212057 6.802 0.650 2.982 -1.3830 -0.7856 0.1590 16850TIP3 OH212058 9.471 7.740 3.057 0.2318 -0.7091 -0.1588 16850TIP3 H112059 9.508 7.783 3.134 1.4849 0.4500 -1.3681 16850TIP3 H212060 9.534 7.671 3.035 -1.2520 -2.5938 1.1465 16851TIP3 OH212061 7.424 1.478 3.266 -0.4437 0.5149 0.2393 16851TIP3 H112062 7.370 1.540 3.217 -2.7717 -1.4048 0.1755 16851TIP3 H212063 7.489 1.533 3.310 -1.4674 2.8219 -0.9117 16852TIP3 OH212064 9.165 7.795 1.829 -0.5272 -0.3231 -0.7913 16852TIP3 H112065 9.232 7.859 1.853 -0.2149 -0.7996 -0.3992 16852TIP3 H212066 9.148 7.746 1.909 -0.0674 -1.3890 -1.3285 16853TIP3 OH212067 10.296 2.382 3.623 0.9454 -0.8288 0.1781 16853TIP3 H112068 10.212 2.425 3.607 0.3039 -2.3355 -0.7348 16853TIP3 H212069 10.306 2.382 3.718 0.5501 0.5347 0.2314 16854TIP3 OH212070 3.369 10.571 1.198 0.3894 -0.1991 -0.1585 16854TIP3 H112071 3.297 10.576 1.135 1.8037 -0.4708 -1.8555 16854TIP3 H212072 3.447 10.560 1.145 1.8784 1.4039 1.5424 16855TIP3 OH212073 0.163 6.514 7.798 0.4581 -0.0279 0.0811 16855TIP3 H112074 0.095 6.557 7.747 1.0852 -0.0726 -0.8250 16855TIP3 H212075 0.165 6.561 7.881 0.2672 0.8642 -0.4092 16856TIP3 OH212076 3.772 8.439 7.599 0.2731 -0.8770 -0.4695 16856TIP3 H112077 3.815 8.456 7.683 2.3801 -0.6620 -1.5309 16856TIP3 H212078 3.725 8.520 7.579 2.2438 0.2258 -0.8760 16857TIP3 OH212079 3.822 9.003 8.457 0.1871 -0.3200 -0.0555 16857TIP3 H112080 3.791 8.999 8.547 -1.6781 -1.2707 -0.6774 16857TIP3 H212081 3.915 9.022 8.464 -0.2966 1.6845 1.9820 16858TIP3 OH212082 5.841 9.755 7.520 0.0917 -0.3973 -0.5551 16858TIP3 H112083 5.827 9.777 7.428 -1.8945 -1.2953 -0.5275 16858TIP3 H212084 5.930 9.720 7.524 0.2587 -0.2019 -2.0941 16859TIP3 OH212085 3.212 10.474 8.588 -0.3484 -0.1359 0.5979 16859TIP3 H112086 3.145 10.428 8.538 0.0725 -0.2127 0.0983 16859TIP3 H212087 3.279 10.498 8.523 -0.2234 0.5466 0.9703 16860TIP3 OH212088 7.553 1.414 8.627 0.2679 -0.3498 -0.4819 16860TIP3 H112089 7.481 1.456 8.580 -0.2194 -2.5927 -1.8811 16860TIP3 H212090 7.631 1.462 8.598 -0.5764 2.1572 1.1038 16861TIP3 OH212091 5.126 11.066 2.178 0.3156 0.0806 -0.1857 16861TIP3 H112092 5.151 10.984 2.136 2.0947 0.5220 -0.0399 16861TIP3 H212093 5.060 11.103 2.119 0.2185 -0.9613 -0.7603 16862TIP3 OH212094 10.669 9.438 1.577 0.1270 0.2769 -0.1154 16862TIP3 H112095 10.708 9.442 1.664 -0.8974 0.5582 0.3577 16862TIP3 H212096 10.575 9.429 1.594 0.0184 -0.9475 -1.2005 16863TIP3 OH212097 10.661 1.696 9.547 -0.0537 0.3200 0.0824 16863TIP3 H112098 10.729 1.761 9.563 4.6354 -3.0442 -3.4099 16863TIP3 H212099 10.620 1.725 9.465 0.8276 -0.1461 -0.5417 16864TIP3 OH212100 9.043 2.818 8.263 -0.0681 -0.4209 -0.0244 16864TIP3 H112101 8.954 2.782 8.269 0.2382 -1.0641 0.7770 16864TIP3 H212102 9.077 2.781 8.181 -0.3103 -0.7072 -0.0005 16865TIP3 OH212103 2.941 1.741 0.048 0.3469 0.2864 -0.0313 16865TIP3 H112104 2.980 1.748 11.028 -0.8365 1.6795 -0.4894 16865TIP3 H212105 2.848 1.758 0.033 -0.2421 -1.6171 1.2087 16866TIP3 OH212106 11.840 4.123 0.714 0.1080 0.6317 0.0994 16866TIP3 H112107 11.901 4.049 0.716 -0.8821 -0.2659 3.1383 16866TIP3 H212108 11.879 4.189 0.771 -0.0569 1.5931 -0.8587 16867TIP3 OH212109 0.727 11.455 1.000 -0.3090 -0.5880 -0.2646 16867TIP3 H112110 0.707 11.364 0.980 -0.9163 -0.5059 -0.0557 16867TIP3 H212111 0.642 11.497 1.008 -0.0488 0.2725 -1.5711 16868TIP3 OH212112 4.015 0.743 9.658 0.1925 0.0132 -0.2628 16868TIP3 H112113 4.034 0.800 9.584 -1.0732 -1.0547 -1.4584 16868TIP3 H212114 3.920 0.741 9.664 0.2708 0.4957 1.7606 16869TIP3 OH212115 11.154 7.004 1.092 0.0198 -0.0596 -0.3006 16869TIP3 H112116 11.194 6.928 1.133 0.6810 0.0913 -0.6354 16869TIP3 H212117 11.210 7.021 1.015 -0.5510 0.3125 -0.6393 16870TIP3 OH212118 11.429 11.214 3.284 -0.3898 0.5135 0.0574 16870TIP3 H112119 11.464 11.242 3.369 -0.9264 2.8053 -0.4030 16870TIP3 H212120 11.363 11.148 3.306 1.3686 -0.9266 1.1922 16871TIP3 OH212121 1.109 7.518 8.537 -0.5109 0.6489 0.2785 16871TIP3 H112122 1.130 7.587 8.475 1.4476 -0.0916 0.0569 16871TIP3 H212123 1.090 7.441 8.483 -0.0302 0.3328 0.5420 16872TIP3 OH212124 1.277 10.000 0.898 0.2116 0.3059 0.5520 16872TIP3 H112125 1.355 10.047 0.870 0.1498 0.5213 0.7368 16872TIP3 H212126 1.294 9.977 0.989 0.3583 -0.2776 0.3821 16873TIP3 OH212127 1.794 0.131 2.279 0.1279 0.5119 -0.2720 16873TIP3 H112128 1.838 0.142 2.364 1.3743 1.5958 -1.0259 16873TIP3 H212129 1.704 0.105 2.302 0.3145 1.1984 1.3817 16874TIP3 OH212130 5.672 10.692 7.351 -0.1568 -0.6646 -0.0405 16874TIP3 H112131 5.730 10.723 7.282 1.5930 -2.2547 0.6128 16874TIP3 H212132 5.632 10.771 7.387 2.8123 0.7267 0.4902 16875TIP3 OH212133 1.107 9.778 3.176 0.1837 -0.0537 0.0643 16875TIP3 H112134 1.069 9.795 3.262 0.5178 -0.3467 0.2692 16875TIP3 H212135 1.200 9.796 3.186 0.1927 0.1182 -0.2920 16876TIP3 OH212136 2.945 10.991 3.109 0.0157 0.3443 0.4337 16876TIP3 H112137 2.998 11.068 3.131 1.0444 0.4379 -2.0481 16876TIP3 H212138 2.869 11.027 3.063 -0.6986 -0.0096 1.3038 16877TIP3 OH212139 9.007 2.011 0.173 0.3220 0.0557 0.2136 16877TIP3 H112140 9.083 2.031 0.228 -0.0546 1.1883 0.3450 16877TIP3 H212141 8.973 1.929 0.209 -0.6761 1.4017 2.5744 16878TIP3 OH212142 1.282 8.870 0.297 0.3361 -0.4767 0.1893 16878TIP3 H112143 1.336 8.819 0.357 0.3186 1.3173 1.8365 16878TIP3 H212144 1.192 8.842 0.315 0.0925 1.4956 2.6850 16879TIP3 OH212145 9.853 3.462 3.079 0.1383 0.4703 -0.2934 16879TIP3 H112146 9.921 3.521 3.111 0.5124 -0.7822 1.3404 16879TIP3 H212147 9.875 3.377 3.116 -1.2456 -0.3907 -1.3313 16880TIP3 OH212148 5.908 2.670 5.057 0.4364 0.8112 -0.0194 16880TIP3 H112149 5.982 2.681 4.997 -1.0088 -1.5638 -2.4305 16880TIP3 H212150 5.937 2.601 5.118 -0.3011 -1.4661 -2.0975 16881TIP3 OH212151 7.007 5.990 9.462 0.1458 -0.1557 -0.2594 16881TIP3 H112152 7.075 5.945 9.511 0.1318 0.0808 -0.0204 16881TIP3 H212153 6.925 5.957 9.498 0.1257 -0.8249 -0.8986 16882TIP3 OH212154 11.065 0.625 3.089 0.0748 -0.1713 -0.0269 16882TIP3 H112155 10.992 0.564 3.078 1.1859 -1.6412 0.3491 16882TIP3 H212156 11.143 0.568 3.090 1.1843 1.2999 0.0179 16883TIP3 OH212157 6.934 11.767 2.613 -0.7719 0.0415 -0.1069 16883TIP3 H112158 6.913 11.787 2.704 2.0697 -0.0923 0.6576 16883TIP3 H212159 6.907 11.845 2.564 0.9554 1.6410 1.3909 16884TIP3 OH212160 0.842 3.477 9.109 -0.3834 -0.4618 0.3161 16884TIP3 H112161 0.910 3.417 9.076 0.7230 0.2239 1.2542 16884TIP3 H212162 0.854 3.556 9.056 -0.4677 -0.3499 0.4650 16885TIP3 OH212163 0.574 4.540 0.566 -0.0186 0.0805 -0.0869 16885TIP3 H112164 0.599 4.605 0.501 0.1005 0.3041 0.1803 16885TIP3 H212165 0.479 4.547 0.570 0.0177 0.4762 0.1824 16886TIP3 OH212166 11.624 11.570 2.898 -0.4136 0.5542 -0.0687 16886TIP3 H112167 11.612 11.549 2.805 -0.1264 -1.1509 0.2383 16886TIP3 H212168 11.542 11.544 2.939 -0.5166 1.2472 0.1725 16887TIP3 OH212169 9.676 7.664 0.483 0.1797 0.6593 -0.6531 16887TIP3 H112170 9.658 7.753 0.513 1.6829 0.8970 -0.3402 16887TIP3 H212171 9.599 7.614 0.507 -0.7214 1.8895 -0.8942 16888TIP3 OH212172 11.847 3.751 1.652 -0.4606 0.2443 -0.3972 16888TIP3 H112173 11.798 3.795 1.721 0.8235 -0.5946 1.1238 16888TIP3 H212174 11.814 3.661 1.652 -1.4595 0.5739 -1.9043 16889TIP3 OH212175 2.092 2.140 1.626 0.2264 -0.1991 0.0066 16889TIP3 H112176 2.116 2.056 1.587 1.3562 -1.3695 2.9277 16889TIP3 H212177 2.176 2.182 1.648 -0.2793 -0.0780 1.9380 16890TIP3 OH212178 4.126 11.720 1.929 -0.3193 -0.6328 0.4361 16890TIP3 H112179 4.110 11.809 1.898 -0.0527 -0.7583 -0.0739 16890TIP3 H212180 4.210 11.725 1.973 -0.7366 -0.4369 1.2285 16891TIP3 OH212181 3.769 7.452 0.762 -0.2156 0.0518 -0.2786 16891TIP3 H112182 3.777 7.473 0.669 0.6554 0.3415 -0.1426 16891TIP3 H212183 3.688 7.401 0.767 -0.1009 -0.2526 -1.2368 16892TIP3 OH212184 9.864 0.090 7.974 -0.3134 0.0742 0.1616 16892TIP3 H112185 9.851 0.052 7.888 -0.0337 1.5392 -0.5569 16892TIP3 H212186 9.939 0.043 8.011 -1.3896 -1.6444 0.2954 16893TIP3 OH212187 8.573 5.707 1.257 -0.2123 -0.0521 0.3665 16893TIP3 H112188 8.623 5.667 1.187 -1.0260 1.5266 -1.2000 16893TIP3 H212189 8.632 5.774 1.294 -1.4518 2.8959 -2.4999 16894TIP3 OH212190 11.349 3.861 0.668 -0.0056 -0.0201 -0.5860 16894TIP3 H112191 11.374 3.804 0.595 0.4800 -0.4862 -0.0636 16894TIP3 H212192 11.412 3.932 0.665 -0.2893 0.2235 -0.9157 16895TIP3 OH212193 11.741 5.110 8.818 0.1419 -0.0335 0.5249 16895TIP3 H112194 11.662 5.057 8.810 -0.8413 1.1830 1.5956 16895TIP3 H212195 11.710 5.193 8.855 1.6104 1.2634 -0.9930 16896TIP3 OH212196 5.139 3.081 9.164 -0.0118 -0.2794 -0.2480 16896TIP3 H112197 5.184 2.998 9.151 4.7952 2.0389 -0.9627 16896TIP3 H212198 5.178 3.117 9.244 -1.5654 1.5276 -0.2203 16897TIP3 OH212199 11.536 3.087 1.521 -0.6461 0.8170 -0.4928 16897TIP3 H112200 11.579 3.172 1.535 0.8696 0.1302 -0.7127 16897TIP3 H212201 11.530 3.079 1.426 -1.3807 0.9452 -0.4619 16898TIP3 OH212202 9.629 7.636 1.767 0.7052 -0.1928 -0.1741 16898TIP3 H112203 9.611 7.727 1.790 -2.2369 -1.0861 1.6001 16898TIP3 H212204 9.672 7.599 1.844 0.4483 -0.6654 -0.2517 16899TIP3 OH212205 6.883 10.944 10.374 -0.1096 -0.2070 1.0707 16899TIP3 H112206 6.919 10.994 10.447 1.1746 -1.9200 1.6583 16899TIP3 H212207 6.803 10.905 10.409 -0.0864 -0.1397 1.2005 16900TIP3 OH212208 4.222 0.983 2.635 -0.0362 -0.3442 -0.1487 16900TIP3 H112209 4.292 1.048 2.643 0.9989 -1.2050 -1.8873 16900TIP3 H212210 4.155 1.013 2.698 1.8159 0.5329 1.5156 16901TIP3 OH212211 1.604 6.772 0.020 -0.2510 -0.2251 0.2001 16901TIP3 H112212 1.605 6.813 11.001 -0.6659 0.9408 0.7199 16901TIP3 H212213 1.632 6.841 0.080 -1.9724 -0.3541 1.2403 16902TIP3 OH212214 10.232 11.063 2.006 -0.0745 -0.4794 -0.1912 16902TIP3 H112215 10.279 11.097 2.083 -0.4774 -1.3444 0.4617 16902TIP3 H212216 10.141 11.089 2.021 0.1098 0.8963 -1.2833 16903TIP3 OH212217 9.684 11.232 9.275 -0.2592 0.0067 -0.0098 16903TIP3 H112218 9.632 11.229 9.194 -0.4933 -0.5510 0.1525 16903TIP3 H212219 9.755 11.170 9.260 -0.2733 -0.0589 0.1965 16904TIP3 OH212220 8.391 6.093 8.664 -0.2853 0.2551 0.9981 16904TIP3 H112221 8.397 6.186 8.642 -0.1956 -0.1767 -1.0592 16904TIP3 H212222 8.482 6.065 8.674 -0.1718 -0.0245 -0.5329 16905TIP3 OH212223 4.492 2.143 3.143 0.2136 0.8175 -0.1630 16905TIP3 H112224 4.457 2.232 3.145 1.1310 1.1889 1.8475 16905TIP3 H212225 4.508 2.121 3.235 0.3429 -1.3023 -0.6329 16906TIP3 OH212226 10.696 5.500 2.072 -0.0465 -0.1732 -0.2236 16906TIP3 H112227 10.743 5.427 2.112 2.1944 -0.1127 -2.5023 16906TIP3 H212228 10.657 5.463 1.993 -1.3000 0.5205 0.0380 16907TIP3 OH212229 0.636 9.587 10.569 -0.2797 0.6186 0.3130 16907TIP3 H112230 0.593 9.673 10.569 0.3615 0.9423 0.1314 16907TIP3 H212231 0.585 9.536 10.633 -0.8197 1.0492 0.2419 16908TIP3 OH212232 3.746 6.020 1.903 0.4461 0.0188 0.5979 16908TIP3 H112233 3.665 5.969 1.913 0.8269 -0.5154 1.0217 16908TIP3 H212234 3.776 6.034 1.993 2.0412 -1.7574 0.4114 16909TIP3 OH212235 2.359 1.076 3.770 -0.2881 -0.7629 -0.0117 16909TIP3 H112236 2.286 1.059 3.711 0.7796 -0.4447 -1.4810 16909TIP3 H212237 2.318 1.102 3.852 -1.8374 -0.0172 -0.9802 16910TIP3 OH212238 10.326 4.261 1.830 -0.7175 0.7671 -0.1497 16910TIP3 H112239 10.268 4.281 1.757 -1.2889 -1.3647 -0.3518 16910TIP3 H212240 10.408 4.234 1.788 -0.6872 0.5872 0.0223 16911TIP3 OH212241 3.706 3.316 2.900 0.3744 -0.8238 0.6271 16911TIP3 H112242 3.770 3.386 2.908 -1.6843 1.3948 -0.9480 16911TIP3 H212243 3.726 3.275 2.816 0.7330 -1.2673 0.9209 16912TIP3 OH212244 6.904 0.068 8.742 0.0091 -0.0393 -0.3193 16912TIP3 H112245 6.927 12.151 8.780 -0.9671 0.0954 0.6355 16912TIP3 H212246 6.965 0.130 8.782 0.8712 -0.2991 -1.1892 16913TIP3 OH212247 10.431 4.537 8.495 0.0227 0.1184 0.2149 16913TIP3 H112248 10.404 4.563 8.583 0.0921 1.5408 -0.1462 16913TIP3 H212249 10.449 4.444 8.501 1.5559 0.4849 2.0897 16914TIP3 OH212250 8.603 3.811 3.219 -0.0246 -0.0838 -0.2345 16914TIP3 H112251 8.577 3.865 3.144 -1.5090 -1.3048 -0.6616 16914TIP3 H212252 8.623 3.725 3.180 -0.8817 -0.7546 0.7686 16915TIP3 OH212253 0.544 11.127 9.223 0.9861 0.0287 0.0955 16915TIP3 H112254 0.606 11.057 9.202 0.2493 -1.5816 2.7933 16915TIP3 H212255 0.560 11.146 9.316 -1.9829 0.0784 0.6875 16916TIP3 OH212256 5.122 3.268 1.980 0.4040 0.2615 -0.2013 16916TIP3 H112257 5.037 3.312 1.991 0.4656 0.1942 0.5840 16916TIP3 H212258 5.101 3.175 1.978 0.4698 0.2402 0.0909 16917TIP3 OH212259 8.935 4.062 9.781 -0.8665 -0.3241 0.2512 16917TIP3 H112260 8.982 4.117 9.844 -1.2741 -0.8546 1.0392 16917TIP3 H212261 8.844 4.065 9.811 -1.0456 -0.6723 -0.2514 16918TIP3 OH212262 0.534 11.309 9.719 0.3660 -0.2516 0.0809 16918TIP3 H112263 0.597 11.320 9.791 0.3929 0.4115 -0.0366 16918TIP3 H212264 0.472 11.381 9.731 1.7112 1.3710 -1.9220 16919TIP3 OH212265 2.166 8.119 9.911 0.0223 -0.1203 -0.0630 16919TIP3 H112266 2.099 8.131 9.843 1.2618 -1.2433 -1.5453 16919TIP3 H212267 2.127 8.055 9.971 -0.2650 -0.7432 -0.8905 16920TIP3 OH212268 8.879 9.219 10.218 0.4942 0.3494 -0.4066 16920TIP3 H112269 8.812 9.269 10.264 -0.6152 -0.2947 -1.2722 16920TIP3 H212270 8.884 9.258 10.131 0.8333 0.0365 -0.5316 16921TIP3 OH212271 0.514 11.589 7.792 -0.5637 0.7143 0.7698 16921TIP3 H112272 0.607 11.606 7.809 0.5702 -1.5446 -2.1872 16921TIP3 H212273 0.473 11.676 7.790 2.2116 2.1228 -1.2636 16922TIP3 OH212274 0.654 1.865 10.903 -0.2568 -0.3713 -0.0054 16922TIP3 H112275 0.712 1.929 10.945 0.2782 -0.2154 -0.9520 16922TIP3 H212276 0.584 1.918 10.864 0.1842 -0.3556 -0.7862 16923TIP3 OH212277 9.972 5.069 10.498 -0.0392 -0.0719 -0.8442 16923TIP3 H112278 10.058 5.110 10.498 -0.0508 -0.0408 -0.3818 16923TIP3 H212279 9.950 5.059 10.406 1.0501 -1.3046 -1.0047 16924TIP3 OH212280 11.870 0.253 3.010 0.0799 0.1740 -0.2457 16924TIP3 H112281 11.875 0.166 2.970 -2.1494 -0.5387 0.8640 16924TIP3 H212282 11.871 0.237 3.104 1.3452 1.5196 0.0061 16925TIP3 OH212283 4.824 3.047 0.635 -0.1418 -0.2268 0.4277 16925TIP3 H112284 4.786 2.960 0.619 -2.1721 0.8810 -1.2198 16925TIP3 H212285 4.913 3.040 0.600 0.4378 -2.1629 2.0891 16926TIP3 OH212286 9.028 5.159 2.408 -0.3710 -0.2470 -0.3415 16926TIP3 H112287 9.003 5.113 2.488 -2.6296 -0.0997 -0.9195 16926TIP3 H212288 8.987 5.109 2.337 -1.7786 1.8484 -1.0809 16927TIP3 OH212289 1.647 9.516 2.528 -0.4691 -0.4149 0.0839 16927TIP3 H112290 1.705 9.441 2.518 0.3335 0.1488 0.3761 16927TIP3 H212291 1.697 9.577 2.583 -1.5658 -0.1510 0.8121 16928TIP3 OH212292 11.258 8.279 7.256 -0.5121 0.1233 -0.8899 16928TIP3 H112293 11.240 8.373 7.246 -2.3752 -0.1230 -0.2474 16928TIP3 H212294 11.301 8.255 7.174 -0.4688 1.4361 -1.2845 16929TIP3 OH212295 10.239 10.409 11.064 -0.5660 -0.1022 -0.1808 16929TIP3 H112296 10.278 10.432 0.081 -1.8440 -0.1259 0.4550 16929TIP3 H212297 10.222 10.493 11.022 -0.5755 -0.0618 -0.0966 16930TIP3 OH212298 5.510 6.645 8.791 -0.0757 0.3477 0.0972 16930TIP3 H112299 5.567 6.684 8.857 -0.6163 -0.1448 0.8726 16930TIP3 H212300 5.422 6.658 8.824 -0.5234 2.0344 -1.5906 16931TIP3 OH212301 1.111 6.298 8.029 -0.6636 0.0555 0.4203 16931TIP3 H112302 1.019 6.285 8.050 -0.9846 1.1387 -0.2865 16931TIP3 H212303 1.114 6.300 7.934 -0.2073 1.9801 0.4466 16932TIP3 OH212304 7.758 1.079 9.496 0.2995 0.0474 -0.2870 16932TIP3 H112305 7.794 1.167 9.508 0.1784 -0.0699 1.0516 16932TIP3 H212306 7.778 1.058 9.405 0.2991 1.4702 -0.6408 16933TIP3 OH212307 11.365 0.097 8.874 -0.1619 -0.2398 -0.4420 16933TIP3 H112308 11.356 0.058 8.961 0.1829 0.4989 -0.0659 16933TIP3 H212309 11.298 0.053 8.821 -1.2153 0.1816 0.5060 16934TIP3 OH212310 9.166 7.070 1.999 -0.3888 -0.5503 0.1633 16934TIP3 H112311 9.105 7.078 1.925 1.0668 -0.6435 -1.0822 16934TIP3 H212312 9.203 7.158 2.009 -0.1346 -0.6819 0.3866 16935TIP3 OH212313 4.048 7.731 8.119 0.5660 0.3001 0.3803 16935TIP3 H112314 4.016 7.782 8.045 -0.5782 0.7920 1.1800 16935TIP3 H212315 4.137 7.763 8.134 0.4887 0.8218 -0.2138 16936TIP3 OH212316 0.516 8.959 10.371 0.3246 -0.4427 0.0427 16936TIP3 H112317 0.583 8.902 10.335 1.0009 -0.7400 1.6591 16936TIP3 H212318 0.526 9.042 10.324 0.5362 -1.0723 -1.0496 16937TIP3 OH212319 11.809 5.252 2.947 0.0848 0.1202 -0.1704 16937TIP3 H112320 11.792 5.346 2.956 3.2597 0.9528 -1.5481 16937TIP3 H212321 11.823 5.240 2.853 -3.5301 -2.5138 -0.5990 16938TIP3 OH212322 5.656 4.071 0.712 -0.0693 -0.1688 -0.2043 16938TIP3 H112323 5.732 4.021 0.685 -1.2075 -1.5814 -0.9494 16938TIP3 H212324 5.598 4.070 0.636 -1.7869 -1.0933 1.0420 16939TIP3 OH212325 1.285 5.088 1.578 -0.0500 0.1165 0.5809 16939TIP3 H112326 1.275 5.170 1.529 -4.6780 -0.0145 0.8203 16939TIP3 H212327 1.288 5.020 1.511 0.9524 0.3152 0.4186 16940TIP3 OH212328 5.876 3.948 2.281 -0.0972 -0.2098 0.4647 16940TIP3 H112329 5.890 3.931 2.187 2.0284 -1.0735 0.8864 16940TIP3 H212330 5.787 3.984 2.285 0.4885 1.9642 -2.1398 16941TIP3 OH212331 8.684 4.531 1.718 -0.1201 -0.2397 -0.4694 16941TIP3 H112332 8.601 4.578 1.723 1.7218 3.2860 0.1252 16941TIP3 H212333 8.710 4.537 1.626 1.5028 2.8324 0.0673 16942TIP3 OH212334 7.049 5.668 0.093 0.1565 0.4644 0.2172 16942TIP3 H112335 7.017 5.583 0.063 0.3966 0.4808 -0.0912 16942TIP3 H212336 6.982 5.730 0.064 -0.1006 0.3651 0.5861 16943TIP3 OH212337 0.863 7.482 0.030 -0.3088 -0.4247 0.1527 16943TIP3 H112338 0.803 7.476 11.024 -1.1526 0.6022 0.7202 16943TIP3 H212339 0.814 7.529 0.097 1.0677 0.2581 0.7232 16944TIP3 OH212340 8.059 1.616 9.649 -0.3566 -0.0233 -0.1584 16944TIP3 H112341 7.980 1.661 9.619 -0.3196 -1.1700 -2.1150 16944TIP3 H212342 8.081 1.556 9.578 1.7055 -0.4643 0.7854 16945TIP3 OH212343 2.773 10.805 8.150 -0.4879 -0.0047 0.1100 16945TIP3 H112344 2.706 10.806 8.081 -0.0555 -0.2510 -0.3192 16945TIP3 H212345 2.729 10.844 8.226 -0.7780 0.8419 -0.4741 16946TIP3 OH212346 3.563 0.877 0.778 -0.3662 -0.3544 0.5052 16946TIP3 H112347 3.489 0.890 0.837 -0.3762 -1.8879 0.8513 16946TIP3 H212348 3.638 0.865 0.835 -0.4665 -2.4057 0.2628 16947TIP3 OH212349 10.834 10.781 0.236 -0.2439 0.4517 0.0453 16947TIP3 H112350 10.821 10.845 0.165 -1.6357 1.9618 1.5590 16947TIP3 H212351 10.746 10.767 0.271 0.2151 -1.4414 0.5149 16948TIP3 OH212352 2.604 0.043 1.810 -0.0664 -0.1261 0.2539 16948TIP3 H112353 2.614 12.131 1.863 0.2609 -0.7015 -0.6502 16948TIP3 H212354 2.686 0.091 1.824 0.2392 -0.5257 -0.1198 16949TIP3 OH212355 10.931 7.114 0.532 -0.4898 0.0595 -0.6628 16949TIP3 H112356 10.884 7.033 0.511 0.9311 -1.1327 0.5746 16949TIP3 H212357 10.927 7.166 0.451 -0.9541 -1.4844 -1.6598 16950TIP3 OH212358 7.333 9.752 3.344 0.4337 0.2918 -0.2242 16950TIP3 H112359 7.364 9.835 3.379 -0.1466 0.3951 0.0553 16950TIP3 H212360 7.246 9.772 3.309 -0.0519 -0.3777 0.5822 16951TIP3 OH212361 8.551 5.369 10.380 -0.2880 -0.1434 -0.1926 16951TIP3 H112362 8.502 5.354 10.461 -0.9806 -1.6167 -0.8448 16951TIP3 H212363 8.509 5.445 10.340 -2.2722 -1.5057 -0.8418 16952TIP3 OH212364 6.048 0.268 0.044 0.3259 -0.5295 -0.4828 16952TIP3 H112365 6.048 0.360 0.017 2.6582 -0.0691 0.8163 16952TIP3 H212366 6.012 0.221 11.036 -1.8604 1.4925 -0.8055 16953TIP3 OH212367 4.445 4.138 2.463 -0.2511 -0.1722 -0.1457 16953TIP3 H112368 4.380 4.166 2.398 1.8538 1.1996 -1.7830 16953TIP3 H212369 4.484 4.059 2.425 -0.1585 -0.3258 0.2696 16954TIP3 OH212370 11.150 9.136 10.458 -0.2091 0.0272 0.6462 16954TIP3 H112371 11.128 9.047 10.428 0.0895 0.0719 0.2970 16954TIP3 H212372 11.139 9.132 10.553 0.9731 -0.7144 0.7631 16955TIP3 OH212373 10.860 1.591 7.575 -0.2493 -0.3791 0.0372 16955TIP3 H112374 10.822 1.537 7.645 0.0841 -1.4911 -0.6203 16955TIP3 H212375 10.797 1.661 7.562 -1.1041 -1.0716 0.3470 16956TIP3 OH212376 3.969 5.102 1.814 0.1049 -0.1301 0.9082 16956TIP3 H112377 3.920 5.133 1.737 0.3886 -0.3556 0.6345 16956TIP3 H212378 3.905 5.104 1.885 0.4693 2.4922 1.2665 16957TIP3 OH212379 7.917 3.091 2.758 0.3900 -0.0856 0.1745 16957TIP3 H112380 7.948 3.037 2.831 1.4957 -0.1516 -0.3191 16957TIP3 H212381 7.869 3.030 2.702 -0.0434 -0.1384 0.6002 16958TIP3 OH212382 4.919 4.443 2.721 -0.1010 0.7928 1.2736 16958TIP3 H112383 4.944 4.474 2.808 -0.1109 0.3659 1.4271 16958TIP3 H212384 4.835 4.486 2.703 0.1334 1.2540 1.2727 16959TIP3 OH212385 6.120 2.588 2.347 0.1347 -0.3626 -0.4707 16959TIP3 H112386 6.142 2.502 2.385 -0.0433 -0.7973 -1.3174 16959TIP3 H212387 6.042 2.571 2.294 1.8195 -0.4026 -3.1452 16960TIP3 OH212388 4.137 5.468 9.331 -0.3982 -0.3306 0.2685 16960TIP3 H112389 4.222 5.432 9.354 0.1021 0.8493 0.3553 16960TIP3 H212390 4.122 5.537 9.396 -0.5970 0.6461 -0.7775 16961TIP3 OH212391 1.987 7.770 2.668 -0.2839 -0.0763 -0.3483 16961TIP3 H112392 1.961 7.708 2.737 -0.7301 1.9997 1.4695 16961TIP3 H212393 2.081 7.758 2.660 0.0370 0.6337 1.7412 16962TIP3 OH212394 6.948 8.467 0.974 0.4066 0.4785 0.2289 16962TIP3 H112395 7.020 8.434 1.027 0.8498 1.1937 0.0753 16962TIP3 H212396 6.890 8.511 1.036 -0.3321 -0.7852 0.4804 16963TIP3 OH212397 5.896 2.307 10.284 -0.2030 0.5192 0.1934 16963TIP3 H112398 5.822 2.329 10.340 0.1285 -1.0331 1.3360 16963TIP3 H212399 5.959 2.265 10.344 0.2582 -0.9907 -1.2766 16964TIP3 OH212400 1.480 8.251 0.636 0.3212 -0.3393 0.0387 16964TIP3 H112401 1.397 8.206 0.621 -1.2838 2.1107 0.8134 16964TIP3 H212402 1.528 8.242 0.554 -2.0515 0.7304 -1.5766 16965TIP3 OH212403 11.010 6.409 8.279 0.2355 -0.4736 0.7641 16965TIP3 H112404 11.092 6.379 8.241 0.6042 0.7010 0.5887 16965TIP3 H212405 10.946 6.342 8.254 1.5569 -2.7277 2.9920 16966TIP3 OH212406 8.514 3.513 8.927 0.2742 -0.1927 0.2408 16966TIP3 H112407 8.513 3.464 8.845 -1.6535 0.1807 -0.0122 16966TIP3 H212408 8.439 3.571 8.921 0.4097 0.2305 2.0495 16967TIP3 OH212409 1.946 5.850 0.841 -0.0504 0.0947 0.0218 16967TIP3 H112410 1.909 5.931 0.806 -1.7678 -0.2524 0.9737 16967TIP3 H212411 2.031 5.876 0.877 0.2308 1.1016 -1.2942 16968TIP3 OH212412 10.442 10.899 9.740 -0.4389 0.0862 -0.2722 16968TIP3 H112413 10.473 10.889 9.830 -0.8429 -1.3404 -0.2689 16968TIP3 H212414 10.430 10.993 9.729 1.2452 0.4551 0.6094 16969TIP3 OH212415 5.341 9.008 7.555 -0.3190 0.1199 0.5474 16969TIP3 H112416 5.274 9.071 7.581 -0.3048 0.4012 -0.0731 16969TIP3 H212417 5.417 9.031 7.608 -0.0880 1.0894 -0.1775 16970TIP3 OH212418 7.642 9.319 9.893 -0.5561 -0.1209 -0.5097 16970TIP3 H112419 7.670 9.277 9.811 1.9852 0.0325 0.2063 16970TIP3 H212420 7.723 9.338 9.939 -1.8841 0.8486 1.5631 16971TIP3 OH212421 10.298 11.451 2.062 -0.1182 0.5648 0.2565 16971TIP3 H112422 10.365 11.449 2.131 0.1535 0.5155 -0.0048 16971TIP3 H212423 10.345 11.423 1.983 -0.3632 0.8730 -0.0022 16972TIP3 OH212424 10.368 7.698 7.564 -0.4943 0.5849 -0.1751 16972TIP3 H112425 10.458 7.684 7.593 -0.4032 0.6019 -0.4531 16972TIP3 H212426 10.326 7.742 7.638 0.4749 3.2375 -1.1073 16973TIP3 OH212427 0.320 4.090 11.026 0.2979 -0.0251 0.0997 16973TIP3 H112428 0.384 4.113 0.026 1.1073 -0.4029 -0.5227 16973TIP3 H212429 0.372 4.084 10.945 -0.4548 -0.7513 -0.3380 16974TIP3 OH212430 11.171 0.654 0.723 -0.3359 -0.4089 0.7142 16974TIP3 H112431 11.218 0.646 0.805 -1.0200 0.7890 1.2564 16974TIP3 H212432 11.215 0.593 0.664 1.8369 0.5653 1.2089 16975TIP3 OH212433 3.572 7.991 10.588 -0.0142 -0.0329 -0.1229 16975TIP3 H112434 3.523 8.005 10.669 1.4007 -0.9675 0.9578 16975TIP3 H212435 3.505 7.978 10.521 -1.2271 1.4641 0.7493 16976TIP3 OH212436 3.411 8.691 10.940 0.0909 -0.4101 0.2142 16976TIP3 H112437 3.467 8.683 11.018 0.8316 0.9146 -0.1520 16976TIP3 H212438 3.448 8.629 10.878 0.5258 -0.2765 0.3382 16977TIP3 OH212439 3.390 7.921 0.687 0.4474 -0.0519 -0.4789 16977TIP3 H112440 3.368 7.908 0.594 1.2930 -0.5360 -0.6220 16977TIP3 H212441 3.395 8.016 0.697 -0.4684 0.0306 -0.7268 16978TIP3 OH212442 1.383 2.108 9.352 -0.4613 -0.4909 -0.1448 16978TIP3 H112443 1.445 2.081 9.419 0.3808 0.2815 -0.5951 16978TIP3 H212444 1.306 2.139 9.400 0.1114 -0.0033 0.4687 16979TIP3 OH212445 3.657 0.344 9.642 0.0169 -0.1233 0.1837 16979TIP3 H112446 3.622 0.265 9.602 -0.6691 -0.4950 1.4491 16979TIP3 H212447 3.739 0.360 9.597 -0.6659 -0.5580 -1.2842 16980TIP3 OH212448 12.033 11.363 9.999 0.6165 0.2636 0.0823 16980TIP3 H112449 11.954 11.414 10.018 1.7752 1.8128 1.0445 16980TIP3 H212450 12.103 11.411 10.043 2.2758 -0.4437 -1.6519 16981TIP3 OH212451 3.992 9.620 1.302 -0.3889 0.0410 0.5667 16981TIP3 H112452 4.075 9.641 1.345 -0.0489 -0.2075 0.0377 16981TIP3 H212453 4.017 9.588 1.215 -0.9952 -0.8838 0.7206 16982TIP3 OH212454 0.065 11.377 9.287 -0.3966 -0.1537 -0.4923 16982TIP3 H112455 0.157 11.390 9.310 -0.3035 -0.5825 -0.6132 16982TIP3 H212456 0.065 11.300 9.230 -1.0398 -1.3733 1.0743 16983TIP3 OH212457 1.325 9.906 9.413 0.0085 -0.0961 0.2162 16983TIP3 H112458 1.239 9.938 9.386 0.2539 -0.9027 -1.7344 16983TIP3 H212459 1.312 9.812 9.430 0.6495 -0.4585 -1.0960 16984TIP3 OH212460 8.648 1.146 0.395 0.1836 0.1497 0.4749 16984TIP3 H112461 8.738 1.148 0.428 0.2779 2.1046 0.1981 16984TIP3 H212462 8.652 1.193 0.311 -0.7098 -1.6628 -0.6604 16985TIP3 OH212463 7.359 8.283 2.592 -0.3044 0.1550 0.4088 16985TIP3 H112464 7.285 8.337 2.562 -2.1159 -2.4196 -0.0262 16985TIP3 H212465 7.318 8.211 2.640 2.1092 -0.1191 2.2589 16986TIP3 OH212466 5.047 11.088 7.544 -0.4945 0.0863 0.3664 16986TIP3 H112467 5.140 11.090 7.566 -0.7029 0.2936 1.2445 16986TIP3 H212468 5.020 10.997 7.557 -0.6939 0.2751 1.3093 16987TIP3 OH212469 11.777 3.510 0.486 -0.0840 0.0766 -0.3643 16987TIP3 H112470 11.735 3.430 0.517 -1.0853 0.9438 0.5955 16987TIP3 H212471 11.738 3.526 0.400 -0.2998 -0.1484 -0.3088 16988TIP3 OH212472 11.921 5.462 1.644 0.0978 0.7239 -0.5423 16988TIP3 H112473 11.875 5.479 1.727 0.1072 0.1248 -0.4098 16988TIP3 H212474 11.975 5.385 1.662 0.6410 1.0161 -0.8986 16989TIP3 OH212475 0.857 8.309 2.327 -0.6811 -0.8209 -0.1142 16989TIP3 H112476 0.920 8.377 2.301 1.5838 -1.9535 2.0348 16989TIP3 H212477 0.790 8.356 2.375 1.2255 -0.0779 1.9914 16990TIP3 OH212478 0.244 8.722 0.737 0.1492 -1.0113 -0.3016 16990TIP3 H112479 0.158 8.759 0.758 0.9482 0.2110 0.9087 16990TIP3 H212480 0.266 8.761 0.652 0.6000 0.6770 0.5594 16991TIP3 OH212481 5.648 1.303 3.592 0.4182 -0.1759 0.0200 16991TIP3 H112482 5.630 1.214 3.620 1.0418 0.0514 1.2077 16991TIP3 H212483 5.680 1.347 3.670 0.3271 1.0378 -0.5964 16992TIP3 OH212484 10.638 0.945 0.656 0.1344 0.2553 0.0929 16992TIP3 H112485 10.707 1.005 0.684 0.3219 0.5085 -0.8654 16992TIP3 H212486 10.586 0.997 0.594 -0.2844 -0.2707 -0.0017 16993TIP3 OH212487 10.973 1.671 10.036 -0.1309 0.1488 -0.3469 16993TIP3 H112488 11.017 1.633 10.111 -0.2393 0.3958 -0.1575 16993TIP3 H212489 11.044 1.696 9.976 -0.0212 0.3585 -0.1320 16994TIP3 OH212490 5.040 5.972 9.847 0.3941 0.0117 -0.7630 16994TIP3 H112491 5.078 5.979 9.934 -0.0818 0.5867 -0.5985 16994TIP3 H212492 5.092 6.031 9.793 -0.9657 1.7159 -0.2854 16995TIP3 OH212493 8.080 10.477 10.767 0.1708 0.3394 -0.1461 16995TIP3 H112494 8.124 10.432 10.839 1.2354 0.1293 -0.8866 16995TIP3 H212495 8.152 10.521 10.720 -0.5786 1.0027 -0.6969 16996TIP3 OH212496 0.450 11.968 1.165 0.2053 0.8794 0.0963 16996TIP3 H112497 0.494 11.996 1.085 1.5127 -1.6119 -0.1545 16996TIP3 H212498 0.457 11.873 1.164 -3.2840 0.4696 1.2141 16997TIP3 OH212499 9.753 8.895 1.337 0.2176 0.0361 -0.0908 16997TIP3 H112500 9.697 8.867 1.265 0.5890 -1.2980 0.1216 16997TIP3 H212501 9.834 8.846 1.326 0.2539 -0.2641 1.2754 16998TIP3 OH212502 5.032 3.983 0.134 -0.0793 -0.1833 0.1775 16998TIP3 H112503 4.944 3.975 0.096 0.3714 -0.4596 -0.8542 16998TIP3 H212504 5.027 4.061 0.189 -1.1710 -0.6172 0.7235 16999TIP3 OH212505 8.914 0.992 1.154 -0.2069 -0.1856 -0.1640 16999TIP3 H112506 8.966 0.911 1.148 0.3042 0.1212 -0.0146 16999TIP3 H212507 8.842 0.980 1.093 -0.6924 -1.1620 0.5735 17000TIP3 OH212508 9.024 0.371 7.548 0.0116 0.1651 0.5671 17000TIP3 H112509 8.963 0.363 7.474 0.3988 -0.2105 0.2819 17000TIP3 H212510 9.108 0.391 7.507 0.8214 -2.6467 0.6660 17001TIP3 OH212511 10.181 6.011 8.563 -0.0211 0.2523 -0.1487 17001TIP3 H112512 10.089 5.984 8.557 -0.2799 0.7881 1.0324 17001TIP3 H212513 10.231 5.931 8.549 -0.6358 0.1006 -1.6277 17002TIP3 OH212514 8.540 4.191 0.238 0.5475 0.2501 0.5474 17002TIP3 H112515 8.536 4.132 0.313 -0.2726 1.5790 1.6082 17002TIP3 H212516 8.577 4.272 0.273 -2.3983 1.8539 0.2611 17003TIP3 OH212517 7.923 1.394 4.038 0.0478 -0.2573 -0.1526 17003TIP3 H112518 7.911 1.443 4.120 -0.6335 -0.7455 0.0525 17003TIP3 H212519 7.835 1.364 4.016 0.4203 -1.2076 -0.3838 17004TIP3 OH212520 5.131 2.462 8.406 -0.2100 -0.4133 0.2074 17004TIP3 H112521 5.124 2.377 8.362 -0.2550 -0.8390 1.0232 17004TIP3 H212522 5.225 2.475 8.418 -0.1232 0.2811 -1.1032 17005TIP3 OH212523 5.690 2.925 10.359 0.6024 -0.1026 -0.6506 17005TIP3 H112524 5.757 2.957 10.419 -0.0233 -1.7344 1.0009 17005TIP3 H212525 5.618 2.988 10.367 0.1601 -0.7614 1.0752 17006TIP3 OH212526 0.171 8.731 7.970 0.5182 -0.0257 -0.1064 17006TIP3 H112527 0.090 8.770 7.938 1.1293 0.5563 -0.9977 17006TIP3 H212528 0.143 8.657 8.024 -0.5992 0.1883 -0.3737 17007TIP3 OH212529 6.216 10.127 10.097 0.5908 -0.2000 0.0505 17007TIP3 H112530 6.173 10.114 10.182 0.4482 2.1907 0.4045 17007TIP3 H212531 6.144 10.133 10.035 0.5357 0.7825 0.1943 17008TIP3 OH212532 10.640 11.744 9.104 -0.0155 -0.0714 -0.2387 17008TIP3 H112533 10.627 11.650 9.116 2.0790 -0.2159 1.5117 17008TIP3 H212534 10.676 11.752 9.016 0.0319 -0.9409 -0.3073 17009TIP3 OH212535 3.446 5.004 9.334 0.0793 -0.2403 -0.4661 17009TIP3 H112536 3.388 5.072 9.299 1.1221 1.7087 1.3648 17009TIP3 H212537 3.405 4.921 9.307 -2.9696 1.0492 -0.1782 17010TIP3 OH212538 8.243 1.123 10.811 -0.7159 0.1499 -0.8543 17010TIP3 H112539 8.317 1.180 10.829 0.6873 -1.4864 -1.1610 17010TIP3 H212540 8.206 1.156 10.729 -0.6621 1.3013 -0.4234 17011TIP3 OH212541 7.014 5.256 8.106 0.0558 -0.2361 -0.2570 17011TIP3 H112542 7.056 5.233 8.189 2.1182 -1.6599 -1.6002 17011TIP3 H212543 7.004 5.351 8.110 -1.2516 -0.3958 2.1826 17012TIP3 OH212544 2.957 7.503 3.325 0.2438 0.5769 -0.5945 17012TIP3 H112545 3.052 7.505 3.310 0.0767 1.0268 -1.7634 17012TIP3 H212546 2.947 7.499 3.420 1.4305 1.3739 -0.4127 17013TIP3 OH212547 6.939 3.101 0.566 -0.1270 -0.5005 -0.0938 17013TIP3 H112548 6.941 3.190 0.530 2.1293 -0.6399 -0.5083 17013TIP3 H212549 6.866 3.101 0.627 -0.4326 1.5136 -0.3890 17014TIP3 OH212550 11.988 2.436 7.923 0.7608 -0.1014 -0.1738 17014TIP3 H112551 12.036 2.358 7.950 -2.4418 -3.1714 -2.4246 17014TIP3 H212552 12.001 2.441 7.828 -1.4663 0.2423 -0.5238 17015TIP3 OH212553 10.192 5.673 2.093 -0.3162 -0.2984 0.2110 17015TIP3 H112554 10.223 5.609 2.158 -1.9480 -1.0791 0.2809 17015TIP3 H212555 10.255 5.667 2.021 1.3268 0.3154 1.5313 17016TIP3 OH212556 5.714 8.271 2.432 0.3326 0.1098 0.4331 17016TIP3 H112557 5.618 8.274 2.426 0.4198 -0.1683 -1.9550 17016TIP3 H212558 5.735 8.327 2.507 -1.6050 1.7552 -0.1685 17017TIP3 OH212559 7.170 5.000 7.652 0.2919 -0.3271 0.1078 17017TIP3 H112560 7.126 5.055 7.716 2.0281 1.9957 -0.5556 17017TIP3 H212561 7.223 4.941 7.704 -0.4534 -0.3901 0.8257 17018TIP3 OH212562 7.509 10.806 10.508 0.2857 -0.3516 -0.1650 17018TIP3 H112563 7.434 10.746 10.502 0.3255 -0.3350 -0.9552 17018TIP3 H212564 7.477 10.887 10.468 0.4154 -0.0304 0.3816 17019TIP3 OH212565 3.304 6.168 9.679 0.0887 -0.5550 -0.1301 17019TIP3 H112566 3.322 6.196 9.769 -1.3949 -1.3579 0.4467 17019TIP3 H212567 3.289 6.250 9.632 2.4119 -0.0075 -0.0698 17020TIP3 OH212568 9.286 2.221 8.487 0.2309 -0.1378 -0.4224 17020TIP3 H112569 9.352 2.177 8.540 0.6934 0.3812 -0.5553 17020TIP3 H212570 9.220 2.154 8.469 0.1781 -0.3748 0.6148 17021TIP3 OH212571 11.222 4.125 10.614 -0.3738 0.5593 0.3646 17021TIP3 H112572 11.226 4.166 10.700 -0.0944 -0.4102 0.8321 17021TIP3 H212573 11.128 4.113 10.597 -0.4300 0.7738 0.5281 17022TIP3 OH212574 9.843 5.224 4.194 0.3257 -0.0636 -1.0929 17022TIP3 H112575 9.846 5.134 4.226 -2.9993 -0.1205 -0.5732 17022TIP3 H212576 9.818 5.217 4.102 -1.7058 0.3022 -0.6040 17023TIP3 OH212577 8.321 3.505 2.809 -0.1244 -0.1287 -0.3856 17023TIP3 H112578 8.378 3.582 2.807 -1.0294 0.5543 -0.2169 17023TIP3 H212579 8.341 3.458 2.728 0.7303 0.0566 -0.2910 17024TIP3 OH212580 2.356 7.450 10.983 -0.1383 -0.1941 0.1578 17024TIP3 H112581 2.390 7.406 10.904 0.6019 0.7665 -0.0843 17024TIP3 H212582 2.295 7.515 10.949 0.6126 0.6119 0.3172 17025TIP3 OH212583 3.791 11.069 3.184 0.2889 -0.6831 0.1708 17025TIP3 H112584 3.800 11.074 3.279 -2.1166 -2.7440 0.5986 17025TIP3 H212585 3.711 11.119 3.165 -0.0895 -1.5288 -0.5390 17026TIP3 OH212586 3.339 6.898 10.789 0.3769 0.0870 -0.0625 17026TIP3 H112587 3.268 6.959 10.809 -0.1868 -0.3587 -0.6312 17026TIP3 H212588 3.419 6.947 10.807 -0.0558 0.0458 2.2225 17027TIP3 OH212589 10.746 10.621 7.183 -0.4428 -0.2295 -0.4329 17027TIP3 H112590 10.837 10.616 7.153 0.0177 0.5324 0.7518 17027TIP3 H212591 10.722 10.713 7.170 -1.4583 -0.6677 -1.8369 17028TIP3 OH212592 11.329 1.961 3.418 -0.4827 -0.3448 0.5307 17028TIP3 H112593 11.293 1.973 3.506 0.1728 0.2454 0.7344 17028TIP3 H212594 11.378 1.879 3.422 -1.8474 -1.2043 0.2235 17029TIP3 OH212595 6.289 7.380 10.282 0.1111 0.2241 0.4883 17029TIP3 H112596 6.360 7.318 10.263 0.6781 1.1251 -0.4847 17029TIP3 H212597 6.331 7.449 10.333 -0.2616 0.3645 0.6092 17030TIP3 OH212598 6.255 8.965 0.821 0.2567 -0.6969 -0.3511 17030TIP3 H112599 6.257 8.871 0.836 0.7673 -0.5671 0.4307 17030TIP3 H212600 6.223 8.974 0.731 1.5808 -1.6845 -0.9691 17031TIP3 OH212601 3.712 0.570 2.043 -0.9247 -0.0285 -0.0249 17031TIP3 H112602 3.762 0.534 2.116 0.3155 4.1823 1.5502 17031TIP3 H212603 3.766 0.553 1.966 -2.0749 -4.2259 -0.1415 17032TIP3 OH212604 3.572 0.884 10.200 -0.0986 -0.0908 -0.3188 17032TIP3 H112605 3.487 0.894 10.245 -0.3284 0.5039 -0.8595 17032TIP3 H212606 3.562 0.806 10.147 0.2679 -0.9577 0.8449 17033TIP3 OH212607 4.614 3.439 2.243 -0.2063 -0.1248 -0.0626 17033TIP3 H112608 4.589 3.352 2.275 -1.9107 0.3123 -0.0834 17033TIP3 H212609 4.616 3.430 2.148 -2.3153 0.2573 -0.2040 17034TIP3 OH212610 10.176 3.212 3.256 0.1276 0.4776 -0.0051 17034TIP3 H112611 10.119 3.171 3.321 -1.3548 -0.2785 -1.6977 17034TIP3 H212612 10.252 3.154 3.252 -0.6744 -0.6047 -0.3393 17035TIP3 OH212613 9.809 3.357 3.751 0.3149 0.3173 -0.3047 17035TIP3 H112614 9.753 3.296 3.702 0.8495 0.0807 -0.6342 17035TIP3 H212615 9.753 3.432 3.769 -1.6096 -1.7470 3.4376 17036TIP3 OH212616 2.434 5.568 1.942 0.6764 0.3523 0.2490 17036TIP3 H112617 2.493 5.539 1.873 -0.3165 0.2257 -0.5700 17036TIP3 H212618 2.434 5.496 2.005 0.3574 -0.2397 -0.4172 17037TIP3 OH212619 10.913 1.869 1.556 0.2690 0.3158 0.1581 17037TIP3 H112620 10.926 1.878 1.461 -2.5304 0.7420 -0.2662 17037TIP3 H212621 10.882 1.780 1.568 0.1564 0.4158 0.6295 17038TIP3 OH212622 8.456 0.215 7.885 0.4028 0.3614 0.4830 17038TIP3 H112623 8.547 0.246 7.885 -0.0812 1.8856 -0.9030 17038TIP3 H212624 8.414 0.265 7.956 0.0002 1.8157 -0.7321 17039TIP3 OH212625 7.932 1.082 9.905 -0.7035 -0.2934 -0.0670 17039TIP3 H112626 7.887 1.080 9.989 -0.8568 1.0737 -0.1066 17039TIP3 H212627 7.878 1.138 9.849 0.2785 0.2061 -0.5493 17040TIP3 OH212628 7.824 10.180 8.197 0.0997 -0.2565 -0.2053 17040TIP3 H112629 7.833 10.129 8.278 -1.3232 1.4743 1.1203 17040TIP3 H212630 7.911 10.217 8.183 -0.0329 0.9206 1.6462 17041TIP3 OH212631 4.097 5.756 8.430 -0.0212 -0.4721 0.4048 17041TIP3 H112632 4.156 5.702 8.378 0.1168 -0.3973 0.4828 17041TIP3 H212633 4.115 5.731 8.521 2.7780 2.3213 0.7964 17042TIP3 OH212634 0.266 1.988 0.415 0.3749 -0.1276 -0.4288 17042TIP3 H112635 0.337 1.969 0.352 0.7133 -0.5151 0.0566 17042TIP3 H212636 0.235 1.901 0.441 0.2605 0.0334 -0.0356 17043TIP3 OH212637 10.650 8.141 2.635 0.1436 0.3174 -0.5498 17043TIP3 H112638 10.708 8.074 2.670 -0.7579 -0.6483 -0.8790 17043TIP3 H212639 10.688 8.224 2.666 0.3645 -0.4056 1.2115 17044TIP3 OH212640 3.659 5.876 1.572 0.2746 -0.1629 0.0135 17044TIP3 H112641 3.628 5.921 1.493 -0.0732 1.6467 1.1242 17044TIP3 H212642 3.655 5.783 1.549 -1.0960 0.2399 -1.6529 17045TIP3 OH212643 12.096 3.056 10.655 -0.1331 -0.5093 -0.1335 17045TIP3 H112644 12.137 3.034 10.572 3.9684 2.2862 0.8487 17045TIP3 H212645 12.046 3.136 10.636 0.4741 -0.0972 -0.0112 17046TIP3 OH212646 7.237 4.395 0.419 -0.1182 0.1237 0.2627 17046TIP3 H112647 7.153 4.440 0.421 -0.1850 0.1275 -1.3709 17046TIP3 H212648 7.284 4.427 0.496 0.2996 3.9019 -1.3456 17047TIP3 OH212649 6.509 9.263 1.430 -0.2260 -0.4375 -0.6103 17047TIP3 H112650 6.416 9.279 1.440 -0.2296 -1.5592 1.8689 17047TIP3 H212651 6.536 9.224 1.513 2.3972 -0.4400 -1.3675 17048TIP3 OH212652 0.494 3.550 2.012 0.1903 -0.6654 -0.0441 17048TIP3 H112653 0.501 3.635 2.055 -0.5099 -0.3424 -0.5485 17048TIP3 H212654 0.549 3.492 2.064 -0.4784 -0.2433 1.1735 17049TIP3 OH212655 4.786 2.405 0.147 0.0295 0.1331 -0.0424 17049TIP3 H112656 4.870 2.366 0.172 -0.4306 -0.1924 1.1082 17049TIP3 H212657 4.738 2.333 0.106 -0.4634 -0.2900 1.2248 17050TIP3 OH212658 10.938 5.417 1.273 -0.1368 -0.4666 0.0134 17050TIP3 H112659 10.928 5.406 1.367 -0.7671 0.4301 0.0609 17050TIP3 H212660 10.858 5.461 1.245 0.4682 0.1724 -0.7841 17051TIP3 OH212661 0.335 8.785 10.930 -0.3384 -0.0404 0.2636 17051TIP3 H112662 0.292 8.777 11.015 -0.6043 0.6664 0.2060 17051TIP3 H212663 0.427 8.802 10.952 -0.1700 -1.0844 0.3924 17052TIP3 OH212664 7.325 1.751 9.130 0.8624 0.4926 0.4627 17052TIP3 H112665 7.335 1.671 9.079 -0.3177 0.9976 -0.6194 17052TIP3 H212666 7.360 1.820 9.073 -0.6612 1.0979 0.2190 17053TIP3 OH212667 7.709 7.965 1.227 0.8738 -0.0607 -0.1726 17053TIP3 H112668 7.729 7.872 1.233 0.8101 -0.0819 -0.2817 17053TIP3 H212669 7.616 7.972 1.251 0.1258 -0.3607 -2.6726 17054TIP3 OH212670 1.345 9.360 0.196 0.1298 -0.0127 -0.4214 17054TIP3 H112671 1.273 9.330 0.140 1.0531 -1.1837 -1.0283 17054TIP3 H212672 1.332 9.314 0.278 0.0037 0.0196 -0.4232 17055TIP3 OH212673 5.091 7.373 10.721 -0.1433 -0.3255 -0.0531 17055TIP3 H112674 5.026 7.412 10.779 -2.1649 -1.2675 -1.5898 17055TIP3 H212675 5.117 7.444 10.662 -1.6948 -0.5430 -1.0351 17056TIP3 OH212676 9.979 5.764 11.005 0.2082 0.2191 0.4177 17056TIP3 H112677 10.030 5.824 11.059 1.4606 -0.2492 -0.2047 17056TIP3 H212678 9.909 5.733 11.063 -0.8507 2.6867 0.5939 17057TIP3 OH212679 4.150 6.877 10.460 -0.6846 0.1513 0.2033 17057TIP3 H112680 4.197 6.874 10.544 0.4199 -0.5052 -0.4204 17057TIP3 H212681 4.101 6.795 10.457 -0.6846 0.1521 0.1806 17058TIP3 OH212682 3.548 11.225 10.258 -0.2736 0.0629 0.3696 17058TIP3 H112683 3.536 11.139 10.299 -0.4059 0.0831 0.3721 17058TIP3 H212684 3.642 11.242 10.267 -0.0633 -0.5424 -0.5513 17059TIP3 OH212685 5.671 1.641 2.901 0.1811 0.0104 -0.0566 17059TIP3 H112686 5.580 1.613 2.911 -0.2085 -0.3765 -3.5348 17059TIP3 H212687 5.699 1.602 2.818 3.5993 0.0031 0.9516 17060TIP3 OH212688 7.973 3.383 1.816 -0.5616 0.0520 -0.2735 17060TIP3 H112689 7.954 3.289 1.813 0.5453 -0.1893 -0.2744 17060TIP3 H212690 7.976 3.410 1.724 -0.9696 0.1133 -0.2709 17061TIP3 OH212691 7.352 5.822 1.316 -0.0994 0.0024 -0.5135 17061TIP3 H112692 7.382 5.913 1.308 -0.4410 0.4510 2.4161 17061TIP3 H212693 7.265 5.829 1.356 0.1712 -1.6399 0.4100 17062TIP3 OH212694 3.279 7.897 10.802 -0.0680 0.4881 -0.5612 17062TIP3 H112695 3.185 7.913 10.813 -0.0092 0.1884 0.5162 17062TIP3 H212696 3.287 7.802 10.804 0.4240 0.5289 1.1341 17063TIP3 OH212697 5.637 6.039 0.370 -0.5730 -0.1777 -0.4574 17063TIP3 H112698 5.578 6.109 0.341 0.7044 1.1849 0.1107 17063TIP3 H212699 5.591 5.999 0.444 0.2115 2.5941 1.7379 17064TIP3 OH212700 9.566 11.318 1.808 -0.6181 -0.2807 0.0616 17064TIP3 H112701 9.493 11.264 1.779 -1.1261 0.6263 -0.3971 17064TIP3 H212702 9.639 11.256 1.819 -0.8587 -0.9209 -1.5754 17065TIP3 OH212703 9.851 11.276 1.323 -0.7063 -0.0022 0.5907 17065TIP3 H112704 9.902 11.288 1.403 1.0029 -1.0482 -0.2817 17065TIP3 H212705 9.781 11.215 1.347 0.3615 -1.0629 1.0797 17066TIP3 OH212706 4.642 4.520 0.012 -0.2114 -0.5092 -0.0444 17066TIP3 H112707 4.710 4.453 0.015 0.5705 0.2720 0.6148 17066TIP3 H212708 4.691 4.602 11.064 -1.1419 -0.0995 -0.9010 17067TIP3 OH212709 11.131 9.978 0.546 0.2490 -0.2626 -0.2188 17067TIP3 H112710 11.139 9.882 0.546 0.2056 -0.2752 -1.2256 17067TIP3 H212711 11.038 9.994 0.559 0.1572 -0.3753 -0.7192 17068TIP3 OH212712 6.034 7.219 3.095 -0.1051 0.1745 0.1326 17068TIP3 H112713 6.072 7.133 3.112 -1.8927 -0.8507 -0.7506 17068TIP3 H212714 6.057 7.271 3.171 0.2742 -1.3537 1.1017 17069TIP3 OH212715 4.192 5.968 9.848 0.2038 -0.0780 -0.4617 17069TIP3 H112716 4.231 5.895 9.800 0.2324 -0.3689 -0.0062 17069TIP3 H212717 4.260 5.994 9.910 0.3272 0.5755 -0.8697 17070TIP3 OH212718 6.321 1.277 8.415 0.0618 -0.2792 0.3492 17070TIP3 H112719 6.242 1.263 8.362 0.6260 2.4996 -1.4270 17070TIP3 H212720 6.297 1.347 8.476 0.8814 0.0059 0.3619 17071TIP3 OH212721 3.835 4.398 0.072 -0.3689 -0.2783 -0.6406 17071TIP3 H112722 3.749 4.358 0.086 -0.7678 -0.2198 -2.7214 17071TIP3 H212723 3.880 4.339 0.012 1.2899 -0.5703 0.7830 17072TIP3 OH212724 3.026 12.062 7.293 1.0176 -0.3724 0.2727 17072TIP3 H112725 3.076 11.986 7.323 2.2826 0.3829 0.1166 17072TIP3 H212726 3.044 12.067 7.199 -0.7427 -1.0872 -0.1623 17073TIP3 OH212727 1.483 5.545 2.886 0.0507 0.3981 0.0737 17073TIP3 H112728 1.393 5.531 2.856 0.2567 -2.0035 0.3354 17073TIP3 H212729 1.483 5.633 2.923 -1.7092 1.1537 -1.5648 17074TIP3 OH212730 12.058 4.521 10.491 -0.6905 0.5714 -0.0962 17074TIP3 H112731 12.130 4.458 10.500 -0.9697 0.2089 -0.3748 17074TIP3 H212732 12.006 4.488 10.418 -1.2471 0.7218 0.2230 17075TIP3 OH212733 6.663 6.187 9.292 0.2483 -0.1056 -0.3085 17075TIP3 H112734 6.675 6.122 9.224 -1.4434 -0.7511 -0.0599 17075TIP3 H212735 6.588 6.238 9.263 1.0402 1.2172 -0.0983 17076TIP3 OH212736 9.470 10.331 2.047 -0.0070 0.5067 0.5147 17076TIP3 H112737 9.384 10.372 2.045 0.0309 0.7223 2.1821 17076TIP3 H212738 9.456 10.248 2.093 0.5072 0.0841 -0.0663 17077TIP3 OH212739 7.192 6.667 7.520 -0.2030 0.4475 -0.1086 17077TIP3 H112740 7.220 6.685 7.430 0.5351 2.2040 0.4327 17077TIP3 H212741 7.273 6.660 7.570 -0.6141 -0.2315 0.4868 17078TIP3 OH212742 7.406 3.064 10.260 0.2794 -0.2482 -0.4166 17078TIP3 H112743 7.402 2.971 10.281 -0.7652 -0.4143 -1.2889 17078TIP3 H212744 7.330 3.080 10.205 -1.6746 1.8408 2.5441 17079TIP3 OH212745 9.642 11.172 10.757 -0.0181 0.2509 0.2156 17079TIP3 H112746 9.709 11.194 10.821 -0.3718 0.5882 0.4760 17079TIP3 H212747 9.678 11.202 10.674 1.7751 -2.8614 -0.2891 17080TIP3 OH212748 3.746 0.207 8.655 0.2311 -0.0502 0.5265 17080TIP3 H112749 3.719 0.227 8.745 -0.7838 2.4888 -0.2585 17080TIP3 H212750 3.717 0.116 8.641 -1.5042 0.2129 2.0787 17081TIP3 OH212751 8.731 10.921 10.070 0.0490 -0.2570 -0.3272 17081TIP3 H112752 8.668 10.850 10.085 -1.4011 1.2136 0.9208 17081TIP3 H212753 8.718 10.945 9.978 -1.8204 0.5239 0.0942 17082TIP3 OH212754 11.748 1.402 9.832 -0.0920 -0.0552 -0.5515 17082TIP3 H112755 11.749 1.494 9.806 0.5575 -0.1138 -0.7512 17082TIP3 H212756 11.769 1.353 9.752 -2.4867 -0.5331 -0.9598 17083TIP3 OH212757 6.778 3.889 10.630 -0.4401 -0.5367 0.4580 17083TIP3 H112758 6.786 3.980 10.660 -1.6298 0.2229 -1.3281 17083TIP3 H212759 6.698 3.857 10.671 -2.8221 0.9334 -2.5833 17084TIP3 OH212760 7.056 4.920 9.814 0.2809 0.5246 -0.5769 17084TIP3 H112761 6.978 4.896 9.864 -0.2205 0.7763 -1.2083 17084TIP3 H212762 7.104 4.980 9.871 1.1445 -1.2856 0.6958 17085TIP3 OH212763 4.932 4.637 10.611 -0.0113 -0.1043 0.8295 17085TIP3 H112764 4.990 4.627 10.686 1.8387 -0.4196 -0.5927 17085TIP3 H212765 4.868 4.703 10.639 -0.5118 -1.4941 3.3071 17086TIP3 OH212766 8.096 9.031 10.661 0.3734 -0.1464 0.9499 17086TIP3 H112767 8.010 9.023 10.701 0.7402 -0.9887 1.6237 17086TIP3 H212768 8.097 8.964 10.592 0.1971 0.4257 0.3915 17087TIP3 OH212769 8.097 9.586 1.159 0.5906 -0.2683 0.3039 17087TIP3 H112770 8.022 9.636 1.192 1.5809 1.9061 -0.5726 17087TIP3 H212771 8.170 9.612 1.214 1.1883 -0.5465 -0.3412 17088TIP3 OH212772 8.529 8.798 1.366 -1.0466 0.6864 0.5149 17088TIP3 H112773 8.487 8.713 1.380 -0.6007 0.5094 0.7935 17088TIP3 H212774 8.588 8.808 1.441 -0.0244 0.5930 -0.2572 17089TIP3 OH212775 6.240 0.310 9.452 -0.6481 -0.4416 0.5329 17089TIP3 H112776 6.303 0.381 9.438 -1.6526 0.0809 -1.6757 17089TIP3 H212777 6.290 0.230 9.438 0.3922 -0.2461 2.6190 17090TIP3 OH212778 3.846 0.343 0.758 0.7340 0.0699 0.4478 17090TIP3 H112779 3.831 0.356 0.852 -0.0440 1.0471 0.2096 17090TIP3 H212780 3.873 0.252 0.751 1.7724 0.2367 1.7284 17091TIP3 OH212781 8.675 9.573 7.474 0.0843 -0.4944 0.3157 17091TIP3 H112782 8.651 9.559 7.383 0.4196 -2.6907 0.4990 17091TIP3 H212783 8.725 9.495 7.498 -1.8019 -1.0661 2.9526 17092TIP3 OH212784 10.785 9.924 9.637 0.2140 -0.0191 -0.1146 17092TIP3 H112785 10.852 9.977 9.681 0.9108 -1.1323 0.2269 17092TIP3 H212786 10.703 9.971 9.652 0.8189 1.0153 0.0592 17093TIP3 OH212787 12.058 1.222 11.066 -0.0400 0.7626 -0.5523 17093TIP3 H112788 12.038 1.129 11.058 1.3844 0.4643 -0.8470 17093TIP3 H212789 11.972 1.264 0.012 -1.1695 -0.1696 -3.9033 17094TIP3 OH212790 9.880 10.204 2.907 -0.1398 0.2848 0.0098 17094TIP3 H112791 9.970 10.191 2.878 -0.1203 0.1285 0.1426 17094TIP3 H212792 9.854 10.120 2.944 0.0522 0.6657 1.0543 17095TIP3 OH212793 2.046 1.608 2.665 0.4510 -0.7185 -0.2231 17095TIP3 H112794 2.063 1.693 2.624 -2.3548 0.8395 1.5081 17095TIP3 H212795 1.953 1.611 2.687 0.6850 -3.5227 1.5653 17096TIP3 OH212796 1.905 2.491 0.370 -0.0588 0.1034 0.2043 17096TIP3 H112797 2.000 2.480 0.366 -0.0067 -0.0276 1.3260 17096TIP3 H212798 1.891 2.546 0.446 -0.8596 0.5609 -0.2688 17097TIP3 OH212799 6.776 11.746 10.714 0.2644 -0.3845 -0.0078 17097TIP3 H112800 6.717 11.776 10.645 -0.7998 -0.7834 0.6976 17097TIP3 H212801 6.780 11.651 10.702 0.4619 -0.4008 0.1782 17098TIP3 OH212802 9.223 2.765 2.742 0.5578 0.2446 -0.0328 17098TIP3 H112803 9.164 2.808 2.680 0.8201 0.1475 -0.3504 17098TIP3 H212804 9.300 2.742 2.690 0.5628 -0.3003 0.2084 17099TIP3 OH212805 9.067 3.075 8.834 -0.5486 0.2158 0.0897 17099TIP3 H112806 9.137 3.051 8.895 0.1742 0.5978 -0.5860 17099TIP3 H212807 9.063 3.170 8.837 -0.4460 0.2424 -0.5328 17100TIP3 OH212808 10.487 6.707 1.972 0.0961 -0.1337 0.1483 17100TIP3 H112809 10.573 6.665 1.965 0.5447 0.8168 -0.1916 17100TIP3 H212810 10.427 6.636 1.995 0.7690 -1.0306 -0.8023 17101TIP3 OH212811 2.206 1.742 1.852 -0.6582 -0.0094 0.4672 17101TIP3 H112812 2.283 1.797 1.839 -0.9052 0.0784 -0.6822 17101TIP3 H212813 2.231 1.657 1.817 -1.3367 0.2282 -0.6253 17102TIP3 OH212814 6.767 11.053 1.819 -0.2833 -0.0365 -0.0794 17102TIP3 H112815 6.848 11.046 1.768 -2.2016 -0.5895 -3.3585 17102TIP3 H212816 6.788 11.011 1.902 2.8947 0.2880 -0.5648 17103TIP3 OH212817 3.993 1.434 2.314 -0.0222 0.0104 -0.0258 17103TIP3 H112818 4.073 1.472 2.350 -0.4142 0.1480 0.7337 17103TIP3 H212819 4.021 1.387 2.236 0.8113 -0.0054 0.2751 17104TIP3 OH212820 0.417 8.330 9.631 0.4006 0.3873 0.3033 17104TIP3 H112821 0.357 8.306 9.560 1.3685 -0.3594 -0.2784 17104TIP3 H212822 0.416 8.426 9.631 -2.0711 0.4560 1.4238 17105TIP3 OH212823 1.850 12.096 8.437 -1.0398 -0.1189 -0.2673 17105TIP3 H112824 1.852 12.000 8.435 1.3639 -0.1431 0.2024 17105TIP3 H212825 1.868 12.118 8.528 -0.2274 0.7788 -0.6331 17106TIP3 OH212826 7.331 6.935 1.535 -0.3172 0.2548 0.0922 17106TIP3 H112827 7.413 6.983 1.549 0.3633 -0.4222 -1.3393 17106TIP3 H212828 7.264 6.988 1.579 0.5287 2.0361 -0.6712 17107TIP3 OH212829 10.900 5.657 9.685 0.8593 1.0960 -0.5092 17107TIP3 H112830 10.921 5.566 9.706 -0.9877 0.2369 -2.0480 17107TIP3 H212831 10.881 5.697 9.770 -2.1185 -1.0508 0.0088 17108TIP3 OH212832 3.405 10.540 8.995 -0.0157 -0.0379 0.0547 17108TIP3 H112833 3.491 10.545 9.038 0.0165 1.6134 -0.1156 17108TIP3 H212834 3.425 10.515 8.905 0.0781 -1.7141 0.5113 17109TIP3 OH212835 2.909 9.411 1.023 0.4316 -0.2283 0.7664 17109TIP3 H112836 2.935 9.346 1.088 -0.9549 -0.4612 1.1299 17109TIP3 H212837 2.819 9.388 1.002 1.2279 -0.9706 -2.2459 17110TIP3 OH212838 11.947 4.884 8.833 0.5340 0.4283 -0.3202 17110TIP3 H112839 11.929 4.912 8.922 0.0495 -1.3316 0.1800 17110TIP3 H212840 11.922 4.958 8.778 -0.8705 0.8822 0.8900 17111TIP3 OH212841 6.113 1.257 3.869 -0.4215 -0.1229 -0.8879 17111TIP3 H112842 6.087 1.343 3.901 0.1663 0.2275 -1.3232 17111TIP3 H212843 6.031 1.214 3.846 -0.6550 0.8724 -2.0424 17112TIP3 OH212844 8.292 3.014 0.927 0.3293 0.1301 0.8656 17112TIP3 H112845 8.322 2.949 0.862 -1.7416 -1.2583 1.2103 17112TIP3 H212846 8.221 3.061 0.883 0.6013 0.9290 1.2659 17113TIP3 OH212847 4.321 5.158 9.251 0.2293 -0.4412 -0.2923 17113TIP3 H112848 4.348 5.101 9.179 2.0941 -0.3447 0.2833 17113TIP3 H212849 4.232 5.129 9.272 -1.2020 0.7918 -3.8665 17114TIP3 OH212850 11.809 0.842 10.666 0.3374 -0.4478 0.4667 17114TIP3 H112851 11.875 0.790 10.711 -1.0052 -0.4861 2.4871 17114TIP3 H212852 11.838 0.933 10.679 0.7239 -0.5211 0.1327 17115TIP3 OH212853 5.895 1.259 11.013 -0.4155 0.3006 -0.7589 17115TIP3 H112854 5.944 1.308 0.011 -0.0661 0.7033 -1.3122 17115TIP3 H212855 5.814 1.309 11.002 -1.6360 -1.0922 1.1598 17116TIP3 OH212856 0.496 12.079 10.772 0.1381 -0.2422 -0.2851 17116TIP3 H112857 0.495 12.087 10.867 2.7972 0.1433 -0.2116 17116TIP3 H212858 0.587 12.058 10.751 -0.5179 -0.9650 -2.7113 17117TIP3 OH212859 6.771 7.293 9.166 0.3393 0.3114 -0.4327 17117TIP3 H112860 6.720 7.369 9.191 -0.4884 -0.7029 1.1107 17117TIP3 H212861 6.779 7.299 9.071 -1.3728 1.2866 -0.5490 17118TIP3 OH212862 8.335 10.689 1.309 0.9220 -0.4254 -0.4893 17118TIP3 H112863 8.292 10.619 1.357 3.1395 -1.4370 0.1867 17118TIP3 H212864 8.332 10.662 1.218 0.0634 -0.4248 -0.4631 17119TIP3 OH212865 5.555 9.898 1.221 -0.7765 -0.0506 0.2002 17119TIP3 H112866 5.622 9.955 1.260 2.8956 -2.9598 -1.1439 17119TIP3 H212867 5.536 9.938 1.136 -0.1928 0.5066 0.3217 17120TIP3 OH212868 11.180 7.918 1.462 -0.2417 0.2659 0.1733 17120TIP3 H112869 11.161 7.828 1.489 -2.1549 0.4040 -0.5845 17120TIP3 H212870 11.139 7.972 1.529 -0.8571 0.5695 -0.4388 17121TIP3 OH212871 1.281 7.738 6.803 -0.0235 0.1101 -0.0262 17121TIP3 H112872 1.332 7.787 6.868 1.1922 -1.8054 0.5304 17121TIP3 H212873 1.312 7.648 6.811 -1.3988 -0.5708 -1.7854 17122TIP3 OH212874 10.310 5.851 9.293 -0.0031 0.2345 0.6834 17122TIP3 H112875 10.261 5.919 9.247 0.5621 -0.7294 -1.4751 17122TIP3 H212876 10.397 5.888 9.305 -0.3076 0.6995 1.5069 17123TIP3 OH212877 6.253 3.344 10.284 0.3994 0.3021 0.1773 17123TIP3 H112878 6.246 3.289 10.206 0.3069 0.1287 0.3056 17123TIP3 H212879 6.221 3.288 10.355 -0.3556 0.7645 0.2053 17124TIP3 OH212880 11.766 8.512 11.053 -0.0685 0.0304 0.5223 17124TIP3 H112881 11.676 8.483 0.001 0.1287 -1.1426 -0.3150 17124TIP3 H212882 11.820 8.456 0.041 0.2027 -0.0469 0.1907 17125TIP3 OH212883 8.372 4.928 10.352 -0.6408 0.0599 0.7377 17125TIP3 H112884 8.366 4.997 10.418 -0.2379 0.5286 0.2950 17125TIP3 H212885 8.375 4.847 10.402 0.3181 0.4438 1.3206 17126TIP3 OH212886 11.470 11.041 8.857 0.0440 0.6436 -0.0797 17126TIP3 H112887 11.450 11.134 8.859 3.3820 1.4880 1.4710 17126TIP3 H212888 11.522 11.029 8.777 -0.0430 0.1964 -0.0739 17127TIP3 OH212889 2.856 9.620 2.127 0.2170 -0.3259 -0.2054 17127TIP3 H112890 2.929 9.672 2.095 0.3353 -0.6382 -0.4464 17127TIP3 H212891 2.780 9.652 2.078 0.5936 -1.6233 -1.7211 17128TIP3 OH212892 5.386 2.081 9.567 0.5385 -0.0641 0.7548 17128TIP3 H112893 5.319 2.055 9.503 0.2648 0.1188 0.9649 17128TIP3 H212894 5.363 2.032 9.646 0.7284 -0.0949 0.7913 17129TIP3 OH212895 6.152 2.219 1.681 -0.6814 -0.1461 0.0635 17129TIP3 H112896 6.103 2.145 1.645 -1.5183 0.6449 -0.4516 17129TIP3 H212897 6.188 2.264 1.605 0.0758 -0.1806 0.3915 17130TIP3 OH212898 11.579 9.268 10.550 0.7827 0.4596 -0.0118 17130TIP3 H112899 11.594 9.221 10.632 -2.1852 -0.5596 0.0599 17130TIP3 H212900 11.592 9.360 10.572 0.8855 0.1371 1.3608 17131TIP3 OH212901 7.512 1.299 3.075 0.5562 -0.5492 0.0608 17131TIP3 H112902 7.501 1.374 3.134 1.1891 -0.7490 0.4379 17131TIP3 H212903 7.426 1.289 3.034 0.7278 1.0093 -0.7495 17132TIP3 OH212904 4.961 7.542 0.985 0.5881 0.4897 -0.4175 17132TIP3 H112905 4.936 7.595 0.909 -0.4785 -0.2672 -0.6128 17132TIP3 H212906 4.886 7.548 1.044 1.0935 0.4343 0.2399 17133TIP3 OH212907 6.649 10.341 8.541 0.5068 0.2400 0.6550 17133TIP3 H112908 6.722 10.345 8.479 -0.5387 -0.4364 -0.6763 17133TIP3 H212909 6.571 10.334 8.486 -0.4030 -1.2866 2.0445 17134TIP3 OH212910 7.650 8.072 1.737 -0.6420 -0.0138 0.5266 17134TIP3 H112911 7.704 7.998 1.766 0.1820 0.4856 0.2784 17134TIP3 H212912 7.674 8.085 1.646 -0.2043 1.0543 0.7799 17135TIP3 OH212913 11.992 4.974 9.853 -0.5244 0.2736 0.0305 17135TIP3 H112914 11.933 4.918 9.904 -0.6362 1.3745 1.1640 17135TIP3 H212915 12.052 4.913 9.811 0.7877 -0.6844 2.9892 17136TIP3 OH212916 9.077 3.663 2.527 -0.7075 -0.5711 -0.7262 17136TIP3 H112917 9.038 3.733 2.475 -2.8193 -1.1579 -0.0303 17136TIP3 H212918 9.165 3.653 2.491 -0.5445 1.9859 -1.2598 17137TIP3 OH212919 4.918 1.306 1.508 -0.0853 0.4713 -0.6501 17137TIP3 H112920 4.983 1.261 1.453 -1.2602 -0.0069 -1.6881 17137TIP3 H212921 4.899 1.243 1.578 0.1905 0.4053 -0.6318 17138TIP3 OH212922 1.664 11.954 3.102 0.3724 0.0180 -0.2260 17138TIP3 H112923 1.613 11.978 3.179 2.2154 -1.9110 1.7683 17138TIP3 H212924 1.675 11.859 3.110 2.7487 0.1050 -1.4482 17139TIP3 OH212925 3.168 0.283 0.733 -0.1285 -0.2265 0.4215 17139TIP3 H112926 3.224 0.237 0.795 -0.2704 -1.2796 -0.2095 17139TIP3 H212927 3.188 0.375 0.747 0.8147 -0.5145 1.0972 17140TIP3 OH212928 11.442 2.767 1.847 -0.3865 0.1255 -0.2869 17140TIP3 H112929 11.483 2.749 1.931 -1.0433 1.2213 0.2904 17140TIP3 H212930 11.352 2.737 1.857 -1.1334 2.3689 0.2511 17141TIP3 OH212931 6.038 9.740 9.686 0.3238 -0.3552 -0.4792 17141TIP3 H112932 6.122 9.755 9.730 0.2267 -1.0966 -0.0276 17141TIP3 H212933 6.013 9.651 9.711 -0.5879 -0.1522 -0.6184 17142TIP3 OH212934 7.403 6.473 1.795 0.4076 0.0206 0.3781 17142TIP3 H112935 7.412 6.462 1.889 0.2675 -2.2367 0.1720 17142TIP3 H212936 7.442 6.394 1.757 0.1500 0.7118 -1.4529 17143TIP3 OH212937 0.304 4.782 8.581 0.1993 0.4485 0.4630 17143TIP3 H112938 0.387 4.769 8.535 -0.1671 0.1618 -0.1348 17143TIP3 H212939 0.283 4.695 8.617 -1.4954 -0.4173 -2.2513 17144TIP3 OH212940 4.493 0.094 0.149 -0.3580 0.2943 -1.0604 17144TIP3 H112941 4.443 0.131 0.223 -1.4075 -0.2357 -1.4775 17144TIP3 H212942 4.429 0.089 0.078 -0.0904 -1.6641 -1.2183 17145TIP3 OH212943 10.536 1.930 3.562 -0.5331 -0.3276 0.3158 17145TIP3 H112944 10.465 1.975 3.607 -0.0344 1.2703 -0.4239 17145TIP3 H212945 10.611 1.989 3.570 0.6608 -1.8582 0.8479 17146TIP3 OH212946 0.625 1.359 2.201 0.5236 -0.2153 -0.1612 17146TIP3 H112947 0.628 1.440 2.150 -0.1760 -0.1992 -0.1937 17146TIP3 H212948 0.709 1.355 2.246 0.3960 0.7692 0.1950 17147TIP3 OH212949 1.324 9.729 10.481 -0.4395 -0.1927 -0.2727 17147TIP3 H112950 1.321 9.735 10.386 -2.1147 -1.5645 -0.3629 17147TIP3 H212951 1.375 9.650 10.498 -0.2971 -0.0516 -0.0428 17148TIP3 OH212952 1.830 6.301 9.809 -0.1607 -0.1482 0.2242 17148TIP3 H112953 1.753 6.244 9.808 -0.1241 -0.2036 -0.4051 17148TIP3 H212954 1.868 6.289 9.896 0.7557 -2.3326 -0.3973 17149TIP3 OH212955 1.689 0.434 0.972 -0.7123 0.2291 0.0085 17149TIP3 H112956 1.769 0.401 1.014 -1.1048 -1.2250 -0.3543 17149TIP3 H212957 1.629 0.360 0.971 -1.6431 0.9602 -0.8282 17150TIP3 OH212958 0.308 8.356 0.357 -0.2814 -0.1628 -0.0785 17150TIP3 H112959 0.221 8.324 0.383 0.1858 -1.2045 0.3072 17150TIP3 H212960 0.291 8.431 0.301 -1.4395 -0.6025 -0.3450 17151TIP3 OH212961 8.378 9.007 8.744 0.5814 -0.0405 -0.3991 17151TIP3 H112962 8.364 9.080 8.805 1.9243 0.0406 -0.1619 17151TIP3 H212963 8.370 8.929 8.798 3.6906 0.0569 0.4068 17152TIP3 OH212964 7.618 7.368 1.824 0.3552 -0.1470 -0.1304 17152TIP3 H112965 7.531 7.405 1.833 0.9573 1.1719 0.4898 17152TIP3 H212966 7.637 7.375 1.730 -0.0547 -0.0781 -0.2089 17153TIP3 OH212967 12.140 4.518 3.458 0.6602 -0.7378 0.0646 17153TIP3 H112968 12.142 4.582 3.386 1.3136 1.1625 1.6906 17153TIP3 H212969 12.066 4.545 3.512 1.3428 -0.9623 1.1288 17154TIP3 OH212970 10.189 10.803 0.932 -1.0033 -0.0224 0.1507 17154TIP3 H112971 10.208 10.711 0.950 1.3599 0.3254 -0.3137 17154TIP3 H212972 10.165 10.804 0.839 0.8055 0.0340 -0.3467 17155TIP3 OH212973 1.440 0.132 9.997 -0.0968 0.2869 0.1420 17155TIP3 H112974 1.393 0.182 9.931 0.1452 -2.4049 -2.2565 17155TIP3 H212975 1.373 0.080 10.040 -0.1002 1.2333 1.3421 17156TIP3 OH212976 3.465 7.736 8.936 0.0011 0.5002 -0.5142 17156TIP3 H112977 3.395 7.670 8.936 -0.1558 0.6609 0.7000 17156TIP3 H212978 3.437 7.800 8.870 -0.0806 -0.3794 -1.3647 17157TIP3 OH212979 0.747 4.737 10.041 0.2482 0.1258 0.2565 17157TIP3 H112980 0.728 4.703 9.954 -1.4407 0.3602 0.5021 17157TIP3 H212981 0.801 4.815 10.026 0.3836 -0.1195 -0.5380 17158TIP3 OH212982 9.926 6.988 10.377 0.6754 -0.1483 -0.1972 17158TIP3 H112983 9.951 6.975 10.286 0.3589 2.1511 -0.6679 17158TIP3 H212984 10.010 6.990 10.425 1.0034 1.0039 -0.7991 17159TIP3 OH212985 10.361 4.397 1.576 -0.6376 -0.4731 -0.0732 17159TIP3 H112986 10.423 4.430 1.512 -0.3398 -1.0083 -0.0692 17159TIP3 H212987 10.284 4.453 1.566 0.0975 0.6700 0.4230 17160TIP3 OH212988 6.634 12.041 8.571 0.4307 -0.2662 -0.2357 17160TIP3 H112989 6.581 12.023 8.648 1.7931 -1.4945 0.4558 17160TIP3 H212990 6.586 12.110 8.524 0.0770 1.2541 2.2056 17161TIP3 OH212991 11.865 7.891 0.303 -0.7484 0.4559 0.8671 17161TIP3 H112992 11.907 7.976 0.293 -1.5168 0.7375 -0.0882 17161TIP3 H212993 11.771 7.910 0.308 -0.8861 -0.2862 1.3008 17162TIP3 OH212994 2.310 3.829 1.666 0.5448 0.8660 0.1488 17162TIP3 H112995 2.358 3.807 1.585 1.2336 0.6021 0.6163 17162TIP3 H212996 2.245 3.893 1.638 1.1268 1.1864 -0.5316 17163TIP3 OH212997 4.936 2.706 2.868 -0.6240 -0.1138 0.4213 17163TIP3 H112998 4.963 2.624 2.826 1.4559 -1.2349 3.5290 17163TIP3 H212999 4.993 2.772 2.830 0.2155 -0.8126 0.4229 17164TIP3 OH213000 1.857 1.532 8.793 -0.7723 0.2681 0.3401 17164TIP3 H113001 1.885 1.588 8.721 -0.0635 1.0975 1.2210 17164TIP3 H213002 1.767 1.557 8.810 -1.0293 -0.1183 -0.4146 17165TIP3 OH213003 0.837 7.525 9.148 0.1975 0.1796 0.5958 17165TIP3 H113004 0.787 7.595 9.106 -0.0626 -0.5653 -0.3778 17165TIP3 H213005 0.907 7.505 9.085 0.9696 0.3432 1.3840 17166TIP3 OH213006 12.099 0.890 2.066 -1.0847 -0.6205 0.3259 17166TIP3 H113007 12.052 0.962 2.024 -1.4002 -1.1906 -0.3246 17166TIP3 H213008 12.159 0.933 2.127 -2.0118 0.1514 0.7212 17167TIP3 OH213009 6.455 11.453 0.033 0.4276 -1.0364 0.0555 17167TIP3 H113010 6.413 11.428 11.019 0.9693 0.5604 -0.7490 17167TIP3 H213011 6.546 11.471 0.009 0.5010 -0.1470 0.9080 17168TIP3 OH213012 0.628 11.429 2.729 -0.2006 -0.7017 -0.1188 17168TIP3 H113013 0.563 11.446 2.797 0.2413 -2.2595 0.7527 17168TIP3 H213014 0.689 11.503 2.735 -1.1946 0.1439 -0.1249 17169TIP3 OH213015 6.672 6.337 8.129 0.3606 -0.3464 0.8110 17169TIP3 H113016 6.655 6.384 8.211 -2.1342 1.4078 -0.6161 17169TIP3 H213017 6.610 6.373 8.067 0.4192 -3.4469 -1.2371 17170TIP3 OH213018 3.589 6.070 2.882 0.2256 0.2378 -0.1194 17170TIP3 H113019 3.543 6.095 2.962 -0.9335 -0.9723 -0.3891 17170TIP3 H213020 3.627 5.985 2.901 -1.6635 -0.9715 -1.4367 17171TIP3 OH213021 1.267 2.041 10.356 -0.3221 0.3268 0.5179 17171TIP3 H113022 1.257 2.105 10.427 0.0261 -0.1890 1.0475 17171TIP3 H213023 1.293 1.960 10.401 0.6783 0.1927 -0.2811 17172TIP3 OH213024 3.414 6.919 2.362 0.1826 0.0722 0.3244 17172TIP3 H113025 3.471 6.851 2.398 0.9027 1.0203 1.0227 17172TIP3 H213026 3.328 6.900 2.399 0.5035 -0.1084 0.9924 17173TIP3 OH213027 9.436 10.420 0.956 -0.8523 0.4001 0.6587 17173TIP3 H113028 9.479 10.501 0.930 0.7692 -0.5169 0.3629 17173TIP3 H213029 9.401 10.438 1.043 0.0562 1.2158 0.8676 17174TIP3 OH213030 2.195 1.972 10.389 0.7147 0.2546 0.4036 17174TIP3 H113031 2.155 1.974 10.302 -0.3618 -0.0136 0.8758 17174TIP3 H213032 2.153 1.899 10.434 1.5929 0.0934 1.0014 17175TIP3 OH213033 4.936 9.667 8.286 0.5641 0.4068 -0.7714 17175TIP3 H113034 4.922 9.641 8.195 0.4283 -0.4575 -0.5138 17175TIP3 H213035 4.935 9.584 8.335 -3.0962 1.0413 0.5446 17176TIP3 OH213036 0.302 11.329 8.007 -0.0545 -0.0862 0.7096 17176TIP3 H113037 0.397 11.340 8.013 -0.1197 1.2742 -0.3488 17176TIP3 H213038 0.283 11.330 7.913 -1.2028 0.5613 0.9266 17177TIP3 OH213039 10.137 7.103 10.161 -0.5077 0.2872 -0.0168 17177TIP3 H113040 10.086 7.183 10.158 0.4841 0.9445 0.0753 17177TIP3 H213041 10.075 7.035 10.187 -0.8773 1.4571 2.4384 17178TIP3 OH213042 9.830 6.113 10.879 0.1020 0.6099 -0.0403 17178TIP3 H113043 9.831 6.101 10.974 -2.2040 1.5380 0.1548 17178TIP3 H213044 9.873 6.034 10.845 1.1559 0.3541 1.7582 17179TIP3 OH213045 1.416 5.414 7.666 -0.5648 -0.0466 0.1113 17179TIP3 H113046 1.406 5.327 7.704 0.5343 0.5279 1.8158 17179TIP3 H213047 1.327 5.444 7.652 -0.9630 -1.3170 -0.2431 17180TIP3 OH213048 7.822 11.964 10.356 0.7244 0.0226 0.4223 17180TIP3 H113049 7.738 12.006 10.371 0.2063 -0.7739 -0.2061 17180TIP3 H213050 7.844 11.923 10.440 -0.7505 -1.9195 -0.0872 17181TIP3 OH213051 5.399 9.603 10.327 0.5333 0.5741 -0.3950 17181TIP3 H113052 5.442 9.687 10.341 1.2226 0.3432 -1.0507 17181TIP3 H213053 5.309 9.617 10.357 1.4567 0.5375 2.8046 17182TIP3 OH213054 1.282 3.835 9.465 -0.2554 0.2498 -0.9649 17182TIP3 H113055 1.254 3.880 9.385 0.9437 -0.2173 -1.6739 17182TIP3 H213056 1.359 3.883 9.493 -1.3443 1.1623 0.6361 17183TIP3 OH213057 3.012 7.027 9.521 0.4718 0.0340 0.2362 17183TIP3 H113058 2.952 7.073 9.581 -0.6270 0.5450 -1.1961 17183TIP3 H213059 3.051 7.097 9.468 -0.7813 -0.5794 -1.5749 17184TIP3 OH213060 7.710 8.123 10.744 -0.2597 0.5824 0.1323 17184TIP3 H113061 7.723 8.135 10.650 0.6144 2.2785 0.4278 17184TIP3 H213062 7.620 8.152 10.760 -0.6162 -0.2749 -0.2468 17185TIP3 OH213063 4.738 1.583 10.098 0.3183 0.5480 0.1732 17185TIP3 H113064 4.697 1.662 10.061 1.7094 1.4689 0.5069 17185TIP3 H213065 4.665 1.525 10.118 -0.7353 1.6880 -0.2399 17186TIP3 OH213066 2.516 4.640 11.011 -0.3519 -0.4312 0.2753 17186TIP3 H113067 2.457 4.671 0.012 2.2720 -0.3656 2.6909 17186TIP3 H213068 2.565 4.718 10.985 -0.1964 -0.7790 -0.4870 17187TIP3 OH213069 6.542 2.621 3.448 0.0199 -0.3727 0.1853 17187TIP3 H113070 6.533 2.571 3.529 0.5429 0.8165 1.0002 17187TIP3 H213071 6.488 2.699 3.462 0.8658 0.2980 -0.2253 17188TIP3 OH213072 9.757 6.801 9.844 0.5578 -0.0640 0.0474 17188TIP3 H113073 9.725 6.786 9.933 -0.5476 -0.0220 -0.3288 17188TIP3 H213074 9.711 6.880 9.816 0.3005 -0.5258 -0.8468 17189TIP3 OH213075 11.428 1.038 0.964 0.0358 0.0088 0.1342 17189TIP3 H113076 11.386 0.956 0.987 1.4338 -1.0094 -0.7749 17189TIP3 H213077 11.522 1.021 0.976 0.3382 1.5657 0.2112 17190TIP3 OH213078 6.161 4.209 1.610 -0.3272 -0.0962 -0.5901 17190TIP3 H113079 6.152 4.121 1.647 2.0780 -1.3369 -2.6020 17190TIP3 H213080 6.237 4.245 1.654 0.9563 -0.5713 -2.2728 17191TIP3 OH213081 9.687 6.814 9.310 0.0219 -1.2954 -0.2539 17191TIP3 H113082 9.630 6.746 9.272 1.4760 -3.8953 1.8554 17191TIP3 H213083 9.646 6.835 9.394 -0.4144 0.5744 -0.8839 17192TIP3 OH213084 11.282 7.022 8.397 0.1070 0.5308 -0.0075 17192TIP3 H113085 11.294 6.933 8.363 -1.1963 -0.5611 2.1767 17192TIP3 H213086 11.366 7.043 8.436 -0.1102 -0.5188 1.0760 17193TIP3 OH213087 9.419 5.837 2.297 -0.1517 -0.1844 -0.0529 17193TIP3 H113088 9.414 5.914 2.241 -0.0241 0.5108 0.8633 17193TIP3 H213089 9.509 5.806 2.288 -0.1243 -0.0620 -0.2084 17194TIP3 OH213090 9.375 5.487 9.402 0.7391 -0.3024 -0.0664 17194TIP3 H113091 9.363 5.392 9.392 -0.5176 -0.1706 0.0168 17194TIP3 H213092 9.415 5.496 9.489 1.2770 -0.7697 -0.2530 17195TIP3 OH213093 5.170 8.845 8.224 -0.2137 0.1712 0.1718 17195TIP3 H113094 5.083 8.848 8.263 -0.0111 2.1704 0.5893 17195TIP3 H213095 5.223 8.796 8.286 -1.5506 -3.5147 -1.3590 17196TIP3 OH213096 6.110 11.706 3.424 -0.6359 -0.4155 0.5065 17196TIP3 H113097 6.179 11.762 3.459 -0.1838 1.2066 -2.6196 17196TIP3 H213098 6.149 11.619 3.420 0.5716 0.1064 0.5217 17197TIP3 OH213099 10.185 7.902 1.419 -0.3287 -0.5103 -0.0928 17197TIP3 H113100 10.202 7.963 1.490 0.2377 0.0871 -0.7211 17197TIP3 H213101 10.210 7.950 1.340 -3.6817 -0.0140 -1.0327 17198TIP3 OH213102 10.178 9.149 9.225 0.1680 0.3155 0.2100 17198TIP3 H113103 10.147 9.239 9.211 0.7746 0.7657 1.4872 17198TIP3 H213104 10.262 9.160 9.270 1.1881 -0.8879 -1.2862 17199TIP3 OH213105 4.060 0.934 2.398 -0.1912 0.2348 0.0709 17199TIP3 H113106 4.123 0.958 2.330 1.3826 -1.2800 0.9110 17199TIP3 H213107 4.100 0.964 2.480 -0.4896 -0.8096 0.6252 17200TIP3 OH213108 8.859 6.293 0.661 0.1081 -0.1376 0.3455 17200TIP3 H113109 8.908 6.308 0.742 0.9770 -1.2152 0.0502 17200TIP3 H213110 8.876 6.370 0.608 -1.6256 1.2600 1.6953 17201TIP3 OH213111 11.337 8.141 7.031 0.4361 -0.2459 0.0531 17201TIP3 H113112 11.379 8.063 6.993 0.0756 -0.5535 0.2803 17201TIP3 H213113 11.353 8.210 6.967 -0.8384 -0.9319 -1.0594 17202TIP3 OH213114 6.440 7.739 0.400 -0.2154 -0.3948 0.3259 17202TIP3 H113115 6.431 7.644 0.401 0.2609 -0.4815 -1.1198 17202TIP3 H213116 6.462 7.762 0.490 -1.7606 -1.4829 1.0321 17203TIP3 OH213117 8.989 9.606 7.236 0.2139 -0.4563 0.2506 17203TIP3 H113118 8.916 9.662 7.210 1.3323 0.3557 -1.2833 17203TIP3 H213119 9.059 9.666 7.259 0.3749 -1.2240 1.8991 17204TIP3 OH213120 1.395 7.489 10.114 -0.4658 -0.0893 0.0556 17204TIP3 H113121 1.434 7.472 10.200 3.0551 1.4284 -1.0664 17204TIP3 H213122 1.417 7.411 10.063 2.5513 1.3143 -0.9581 17205TIP3 OH213123 1.941 0.058 10.225 -0.2409 0.0166 -0.3068 17205TIP3 H113124 1.894 0.072 10.142 0.9852 -0.0424 -1.0326 17205TIP3 H213125 1.949 12.131 10.232 0.6459 0.0460 -0.7193 17206TIP3 OH213126 3.872 10.997 8.232 -0.1214 0.0201 -0.1215 17206TIP3 H113127 3.883 10.925 8.170 0.5991 -1.4670 1.6314 17206TIP3 H213128 3.927 10.973 8.307 -0.3294 2.1197 0.7818 17207TIP3 OH213129 1.168 9.631 9.801 -0.7755 0.3958 0.2259 17207TIP3 H113130 1.251 9.656 9.762 2.4314 -1.0940 5.0784 17207TIP3 H213131 1.138 9.709 9.848 -2.2207 0.9140 -1.4669 17208TIP3 OH213132 0.738 9.225 2.703 0.0988 -0.3640 0.1246 17208TIP3 H113133 0.695 9.292 2.757 -0.4665 0.8007 -1.6713 17208TIP3 H213134 0.831 9.245 2.710 -0.0370 0.4028 -0.0881 17209TIP3 OH213135 0.392 3.116 9.660 0.3071 -0.5621 -0.4411 17209TIP3 H113136 0.330 3.188 9.646 0.7799 -0.0125 0.2697 17209TIP3 H213137 0.476 3.149 9.628 0.9763 -0.0091 1.7386 17210TIP3 OH213138 9.706 11.202 10.494 0.2052 0.2202 0.2177 17210TIP3 H113139 9.647 11.176 10.424 -1.1561 3.3096 0.0574 17210TIP3 H213140 9.757 11.274 10.456 -0.4470 1.8547 2.2821 17211TIP3 OH213141 10.029 1.768 7.203 0.4017 0.0997 0.8140 17211TIP3 H113142 9.988 1.848 7.236 -1.4210 -1.1573 1.7564 17211TIP3 H213143 9.972 1.740 7.132 0.7717 -0.6206 0.7958 17212TIP3 OH213144 5.263 6.772 4.052 -0.6628 0.3414 0.2042 17212TIP3 H113145 5.187 6.727 4.089 0.2823 0.1097 1.9799 17212TIP3 H213146 5.308 6.810 4.128 2.9796 -2.5643 -0.1763 17213TIP3 OH213147 2.949 8.944 8.310 -0.2596 0.0881 0.7383 17213TIP3 H113148 2.972 8.922 8.400 1.9328 -1.0998 -0.0409 17213TIP3 H213149 2.975 8.867 8.259 -2.2499 0.3620 -0.8464 17214TIP3 OH213150 9.505 8.114 10.918 -0.0573 0.0717 0.1962 17214TIP3 H113151 9.589 8.130 10.962 0.1188 -0.4660 0.0647 17214TIP3 H213152 9.453 8.067 10.982 -0.1166 0.0533 0.1329 17215TIP3 OH213153 10.265 1.727 3.042 -0.0019 -0.1620 -0.1483 17215TIP3 H113154 10.256 1.802 2.983 2.6797 -1.1367 -1.9705 17215TIP3 H213155 10.217 1.656 2.998 -0.0437 -0.2710 0.0737 17216TIP3 OH213156 0.633 3.322 9.853 -0.2049 0.1795 -0.1549 17216TIP3 H113157 0.706 3.375 9.823 0.6603 -0.0949 1.3584 17216TIP3 H213158 0.569 3.326 9.782 1.0330 0.8905 -1.2671 17217TIP3 OH213159 10.736 0.303 7.946 -0.1184 0.3347 -0.0238 17217TIP3 H113160 10.703 0.261 7.866 -1.0698 1.6905 -0.3765 17217TIP3 H213161 10.825 0.332 7.922 -0.2112 0.2913 -0.4363 17218TIP3 OH213162 6.694 7.630 7.954 -0.8386 -0.6614 -0.2770 17218TIP3 H113163 6.605 7.644 7.986 -0.6796 -0.3443 0.0251 17218TIP3 H213164 6.693 7.539 7.921 -1.4429 -0.4570 -0.8551 17219TIP3 OH213165 4.253 9.342 3.473 -0.5604 -0.0047 0.0180 17219TIP3 H113166 4.206 9.306 3.398 -0.0294 0.7557 -0.6997 17219TIP3 H213167 4.253 9.272 3.537 -1.4142 -0.5163 -0.5235 17220TIP3 OH213168 10.521 10.212 10.478 -0.4708 -0.5715 0.2520 17220TIP3 H113169 10.511 10.247 10.566 -1.8296 0.7845 -0.3911 17220TIP3 H213170 10.431 10.192 10.450 -0.0107 -1.5064 -0.6228 17221TIP3 OH213171 6.249 11.619 2.093 0.3864 -0.7281 -0.6857 17221TIP3 H113172 6.303 11.639 2.169 -0.2630 -0.0209 -0.4001 17221TIP3 H213173 6.253 11.698 2.039 -0.9787 -0.3472 -0.2781 17222TIP3 OH213174 11.163 7.177 6.704 -0.0015 0.1747 -0.6997 17222TIP3 H113175 11.188 7.085 6.697 0.1910 0.3424 -2.5255 17222TIP3 H213176 11.246 7.225 6.699 -0.0508 0.4699 0.7363 17223TIP3 OH213177 10.148 11.491 10.328 0.1162 0.1945 0.5685 17223TIP3 H113178 10.082 11.470 10.395 -2.3234 0.1678 -1.6821 17223TIP3 H213179 10.098 11.500 10.247 3.1476 -2.4584 -1.8824 17224TIP3 OH213180 6.848 10.419 7.232 0.0405 -0.7844 0.1726 17224TIP3 H113181 6.837 10.470 7.151 -1.0179 -0.3957 0.5389 17224TIP3 H213182 6.758 10.399 7.259 0.4009 -1.2454 1.0518 17225TIP3 OH213183 3.431 4.709 9.360 -0.0922 0.3569 0.6488 17225TIP3 H113184 3.516 4.733 9.397 -0.5328 1.2555 1.1400 17225TIP3 H213185 3.368 4.737 9.427 -0.6745 -2.5286 1.4386 17226TIP3 OH213186 8.241 4.572 2.889 -0.0823 0.2516 -0.0319 17226TIP3 H113187 8.280 4.504 2.833 -0.2364 0.6942 -0.6824 17226TIP3 H213188 8.312 4.599 2.947 0.5097 0.8364 -1.0076 17227TIP3 OH213189 10.662 6.153 9.522 0.0509 -0.6129 0.3382 17227TIP3 H113190 10.753 6.155 9.490 -0.3649 1.3317 -0.8723 17227TIP3 H213191 10.671 6.142 9.617 1.6321 0.7653 0.4082 17228TIP3 OH213192 9.134 0.387 2.244 -0.1175 -0.0436 0.5395 17228TIP3 H113193 9.047 0.426 2.231 -0.3762 -0.9852 -0.7716 17228TIP3 H213194 9.191 0.434 2.183 -0.0626 -0.5265 0.2123 17229TIP3 OH213195 8.253 11.500 0.692 -0.1038 0.2123 -0.3207 17229TIP3 H113196 8.247 11.509 0.787 -0.3731 -0.2657 -0.2903 17229TIP3 H213197 8.163 11.503 0.662 -0.0922 -0.5601 -0.4671 17230TIP3 OH213198 10.405 2.225 7.499 0.4339 -0.2491 -0.3094 17230TIP3 H113199 10.479 2.213 7.559 -1.5278 -1.7602 2.0140 17230TIP3 H213200 10.391 2.138 7.461 -0.3541 -0.0602 -0.4619 17231TIP3 OH213201 6.901 10.121 9.215 -0.0667 -0.3314 -0.3914 17231TIP3 H113202 6.837 10.180 9.176 -0.1212 -0.3643 -0.3523 17231TIP3 H213203 6.936 10.169 9.290 0.4409 -0.0481 -0.8000 17232TIP3 OH213204 11.679 8.800 1.436 0.0122 -0.1284 0.2364 17232TIP3 H113205 11.690 8.705 1.432 -1.2871 -0.2693 -0.3443 17232TIP3 H213206 11.765 8.835 1.413 0.9556 -1.1486 1.9871 17233TIP3 OH213207 12.096 1.482 2.589 -0.3436 0.3124 -0.7594 17233TIP3 H113208 12.118 1.407 2.534 -1.1708 -0.2254 -0.3894 17233TIP3 H213209 12.093 1.556 2.529 -0.4543 -0.1207 -1.2977 17234TIP3 OH213210 6.198 3.156 3.431 -0.0184 0.1134 0.1757 17234TIP3 H113211 6.156 3.113 3.506 -0.8654 0.2923 -0.1944 17234TIP3 H213212 6.286 3.178 3.463 -0.5265 0.6196 1.2839 17235TIP3 OH213213 7.936 6.885 8.015 0.2393 -0.0409 0.1086 17235TIP3 H113214 7.863 6.835 8.051 0.2423 -0.1329 -0.0143 17235TIP3 H213215 8.000 6.818 7.988 0.1577 0.0206 -0.2424 17236TIP3 OH213216 8.240 10.153 7.753 0.5092 -0.2485 0.6822 17236TIP3 H113217 8.280 10.085 7.699 -0.4401 -0.1190 -0.2121 17236TIP3 H213218 8.212 10.220 7.690 -2.0434 -0.7988 1.1125 17237TIP3 OH213219 0.578 8.686 1.850 0.5846 0.5119 -0.3231 17237TIP3 H113220 0.597 8.592 1.842 -0.8008 0.3435 -2.1761 17237TIP3 H213221 0.518 8.705 1.778 -2.2305 2.0298 2.1875 17238TIP3 OH213222 9.708 6.858 2.600 -0.3247 0.1799 -0.1846 17238TIP3 H113223 9.697 6.911 2.522 -1.6745 1.1049 0.5881 17238TIP3 H213224 9.632 6.799 2.600 -0.4883 0.3827 0.5703 17239TIP3 OH213225 3.705 2.199 1.147 0.0996 0.3799 0.5121 17239TIP3 H113226 3.690 2.236 1.060 0.1110 -0.2971 0.2163 17239TIP3 H213227 3.622 2.155 1.168 0.2151 0.2540 0.7020 17240TIP3 OH213228 1.342 9.406 0.964 -0.0655 -0.0762 0.8333 17240TIP3 H113229 1.412 9.402 1.030 -0.3884 -0.9154 1.1395 17240TIP3 H213230 1.383 9.377 0.883 0.1971 0.4422 0.7743 17241TIP3 OH213231 10.483 6.015 3.035 -0.1721 0.3243 0.4607 17241TIP3 H113232 10.495 5.981 3.124 -0.1269 0.5469 0.5397 17241TIP3 H213233 10.554 5.975 2.985 -1.0189 -0.9262 0.2000 17242TIP3 OH213234 6.900 4.768 7.672 -0.0268 0.2706 -0.9429 17242TIP3 H113235 6.901 4.820 7.591 0.6422 -0.6181 -1.5384 17242TIP3 H213236 6.956 4.817 7.733 -0.3072 0.8080 -1.1155 17243TIP3 OH213237 10.214 9.196 9.959 0.3091 0.2875 0.1320 17243TIP3 H113238 10.214 9.234 9.871 -0.2654 1.4276 0.6102 17243TIP3 H213239 10.257 9.261 10.014 -0.0240 -0.0740 0.8370 17244TIP3 OH213240 2.147 2.878 0.717 0.5862 -0.2099 -0.2572 17244TIP3 H113241 2.133 2.825 0.638 1.0911 -0.5721 -0.1074 17244TIP3 H213242 2.199 2.822 0.774 -1.0468 -0.5543 0.9807 17245TIP3 OH213243 7.564 10.839 10.142 0.0126 -0.3722 -0.8660 17245TIP3 H113244 7.594 10.921 10.102 -0.8125 0.3006 -0.1548 17245TIP3 H213245 7.643 10.785 10.148 0.8007 0.8070 -0.3116 17246TIP3 OH213246 8.713 5.716 3.772 -0.1162 0.1746 0.0650 17246TIP3 H113247 8.684 5.636 3.729 -1.2199 0.6952 -0.2124 17246TIP3 H213248 8.809 5.712 3.770 -0.1499 -1.4291 0.6595 17247TIP3 OH213249 2.085 11.676 3.392 0.3024 -0.5477 0.7720 17247TIP3 H113250 2.172 11.639 3.382 0.5840 -0.1567 1.6471 17247TIP3 H213251 2.074 11.685 3.487 -0.8807 -1.0404 0.6954 17248TIP3 OH213252 1.776 12.113 0.705 -0.0462 0.3568 0.0467 17248TIP3 H113253 1.843 12.045 0.698 0.3244 0.4327 2.1278 17248TIP3 H213254 1.788 12.167 0.628 1.6921 -0.1613 -0.0868 17249TIP3 OH213255 8.263 8.165 2.886 0.2579 0.0897 -0.4324 17249TIP3 H113256 8.278 8.145 2.978 0.4699 2.1457 0.0135 17249TIP3 H213257 8.172 8.193 2.882 0.8166 2.0246 -0.4343 17250TIP3 OH213258 11.127 6.762 10.361 0.5397 0.4971 -0.1525 17250TIP3 H113259 11.194 6.781 10.426 1.3688 1.7628 -1.3263 17250TIP3 H213260 11.054 6.819 10.383 -0.1279 -0.7527 1.0204 17251TIP3 OH213261 8.323 4.570 10.763 0.6131 -0.1793 -0.0835 17251TIP3 H113262 8.285 4.564 10.850 0.3508 0.3791 -0.1593 17251TIP3 H213263 8.401 4.624 10.774 0.1280 0.5800 -0.3425 17252TIP3 OH213264 6.956 2.293 4.624 -0.8726 0.1334 -0.0171 17252TIP3 H113265 6.935 2.199 4.619 -1.9773 0.1269 2.8367 17252TIP3 H213266 6.896 2.334 4.562 0.6993 -1.0974 -2.5130 17253TIP3 OH213267 10.900 11.165 1.270 0.6483 0.4697 -0.1231 17253TIP3 H113268 10.978 11.220 1.271 0.4970 0.7186 -0.9074 17253TIP3 H213269 10.891 11.134 1.360 1.2643 0.9825 0.1236 17254TIP3 OH213270 10.515 10.325 8.493 0.1590 0.8856 0.1445 17254TIP3 H113271 10.588 10.347 8.434 -0.0167 1.2638 0.0683 17254TIP3 H213272 10.532 10.234 8.518 1.4245 1.3768 1.2381 17255TIP3 OH213273 0.985 10.161 0.300 0.1113 -0.3211 0.7464 17255TIP3 H113274 0.922 10.098 0.266 0.0942 0.2018 -0.2261 17255TIP3 H213275 1.028 10.116 0.373 0.0654 -1.4225 0.1053 17256TIP3 OH213276 2.989 7.491 0.375 0.4305 0.3830 -0.2899 17256TIP3 H113277 3.035 7.408 0.360 -0.0021 0.2115 -0.7122 17256TIP3 H213278 3.041 7.537 0.441 1.1879 0.1801 -0.7411 17257TIP3 OH213279 4.958 11.912 10.025 -0.4360 -0.4340 -0.1652 17257TIP3 H113280 5.014 11.902 10.103 -1.6697 -1.1262 0.6671 17257TIP3 H213281 4.998 11.984 9.976 0.3682 0.0332 1.1229 17258TIP3 OH213282 11.616 11.354 0.468 -0.9904 -0.0237 1.6565 17258TIP3 H113283 11.709 11.363 0.447 -0.9575 -0.2132 1.7161 17258TIP3 H213284 11.610 11.269 0.512 -1.5468 -1.1509 -0.4412 17259TIP3 OH213285 6.661 2.962 10.158 -0.0974 0.0954 0.5540 17259TIP3 H113286 6.655 2.986 10.066 -0.3425 -0.2749 0.4706 17259TIP3 H213287 6.591 3.010 10.201 -0.5368 -0.3976 0.4013 17260TIP3 OH213288 1.132 4.625 9.085 0.0399 -0.0720 -0.1514 17260TIP3 H113289 1.096 4.686 9.148 -2.7535 -1.4264 -0.2814 17260TIP3 H213290 1.110 4.662 8.999 -3.1284 -1.8188 -0.2560 17261TIP3 OH213291 6.303 0.430 3.275 0.4043 0.0147 0.8380 17261TIP3 H113292 6.313 0.349 3.325 0.5475 0.9459 2.4036 17261TIP3 H213293 6.359 0.493 3.321 -1.7538 1.7145 1.3320 17262TIP3 OH213294 1.470 4.869 1.605 0.2927 -0.3548 -0.2464 17262TIP3 H113295 1.429 4.955 1.612 -1.7730 -1.2326 -0.8542 17262TIP3 H213296 1.563 4.885 1.623 -0.1902 1.8285 0.5869 17263TIP3 OH213297 4.481 7.294 1.410 -0.3469 1.1629 0.0107 17263TIP3 H113298 4.386 7.297 1.400 -0.2397 1.5514 -1.0357 17263TIP3 H213299 4.495 7.278 1.503 -1.4413 -0.4920 -0.0815 17264TIP3 OH213300 8.814 2.696 8.356 -0.5295 0.6417 -0.3342 17264TIP3 H113301 8.761 2.685 8.435 1.0161 -0.2180 0.6236 17264TIP3 H213302 8.849 2.608 8.339 0.3014 1.1196 -1.1328 17265TIP3 OH213303 0.599 1.182 9.963 0.0163 0.8372 -0.3700 17265TIP3 H113304 0.557 1.251 10.015 -1.7984 -0.7041 0.2904 17265TIP3 H213305 0.528 1.125 9.935 1.5518 -1.3759 -0.0276 17266TIP3 OH213306 7.400 8.424 11.014 -0.6393 0.0429 -0.2304 17266TIP3 H113307 7.376 8.516 10.999 0.6354 0.0536 -2.9117 17266TIP3 H213308 7.455 8.427 0.025 0.3262 1.8218 -0.8942 17267TIP3 OH213309 0.474 8.274 9.209 -0.4450 0.3153 -0.5079 17267TIP3 H113310 0.537 8.342 9.183 -2.1552 2.6967 1.1082 17267TIP3 H213311 0.400 8.323 9.244 -2.0013 -2.4418 0.3131 17268TIP3 OH213312 11.686 6.720 10.753 0.3833 0.0666 0.1624 17268TIP3 H113313 11.703 6.647 10.694 0.6920 -0.5982 1.0468 17268TIP3 H213314 11.738 6.793 10.717 1.1030 -0.5178 -0.0011 17269TIP3 OH213315 8.929 3.985 8.892 -0.5617 0.2620 0.0754 17269TIP3 H113316 8.930 3.894 8.921 2.1632 -0.0257 -0.6014 17269TIP3 H213317 8.950 3.980 8.799 0.0328 1.5985 0.1216 17270TIP3 OH213318 2.849 5.773 2.238 0.0708 -0.0443 -0.5149 17270TIP3 H113319 2.797 5.728 2.171 2.0238 -1.0378 -1.4868 17270TIP3 H213320 2.863 5.706 2.305 2.5009 -0.8491 -1.6896 17271TIP3 OH213321 1.200 6.829 2.987 -0.2308 0.1367 -0.0417 17271TIP3 H113322 1.263 6.776 3.035 -1.1279 -0.1138 0.8920 17271TIP3 H213323 1.222 6.815 2.894 -0.4608 -1.8954 0.1749 17272TIP3 OH213324 1.433 0.948 10.501 0.2889 0.4836 0.0856 17272TIP3 H113325 1.366 0.882 10.518 0.8067 -0.1542 -0.3399 17272TIP3 H213326 1.488 0.948 10.579 0.2306 0.4950 0.1272 17273TIP3 OH213327 2.083 1.323 8.251 -0.4257 0.0829 -0.0700 17273TIP3 H113328 1.998 1.280 8.262 -0.6407 0.4559 -0.2470 17273TIP3 H213329 2.073 1.407 8.297 -0.5885 0.6841 -1.1562 17274TIP3 OH213330 4.985 10.526 2.864 0.3783 -0.3972 -0.3145 17274TIP3 H113331 4.914 10.473 2.829 0.4153 0.4303 -1.7293 17274TIP3 H213332 5.061 10.468 2.866 -0.3482 -1.3565 1.4346 17275TIP3 OH213333 7.285 4.886 8.495 0.0948 -0.5663 0.3150 17275TIP3 H113334 7.205 4.938 8.490 -0.2483 -1.1666 -0.8019 17275TIP3 H213335 7.293 4.862 8.587 -1.0350 -0.5435 0.4248 17276TIP3 OH213336 5.804 0.929 8.422 0.1315 0.6544 0.6841 17276TIP3 H113337 5.718 0.930 8.464 -0.1741 1.7239 0.0887 17276TIP3 H213338 5.788 0.967 8.335 1.0383 -0.0040 0.2122 17277TIP3 OH213339 8.987 6.826 9.885 -0.3481 -0.1355 -0.1914 17277TIP3 H113340 8.932 6.803 9.809 -2.5114 -0.5655 1.4151 17277TIP3 H213341 8.950 6.777 9.958 1.0385 1.0260 1.3759 17278TIP3 OH213342 1.778 10.156 8.109 -0.5288 -0.3842 0.9207 17278TIP3 H113343 1.707 10.196 8.160 -1.3905 2.0751 -1.8888 17278TIP3 H213344 1.734 10.093 8.052 0.0179 -1.0838 1.2556 17279TIP3 OH213345 0.740 3.187 8.517 -0.3383 -0.4428 0.0057 17279TIP3 H113346 0.728 3.220 8.606 -3.0945 -0.5635 -0.2458 17279TIP3 H213347 0.791 3.106 8.529 -0.7484 -0.5230 1.4961 17280TIP3 OH213348 11.712 11.100 1.461 0.1507 0.1290 -0.0721 17280TIP3 H113349 11.623 11.135 1.458 -0.1540 -0.4462 1.4966 17280TIP3 H213350 11.763 11.167 1.507 0.6790 0.7165 -1.4673 17281TIP3 OH213351 0.472 0.820 8.551 0.4062 0.1823 0.1156 17281TIP3 H113352 0.390 0.866 8.530 0.2520 -0.7831 -1.5328 17281TIP3 H213353 0.455 0.779 8.636 -1.0623 -0.5352 -0.4923 17282TIP3 OH213354 0.366 10.469 7.523 -0.2937 -0.0361 -0.3216 17282TIP3 H113355 0.390 10.406 7.456 3.3155 -0.2335 0.9573 17282TIP3 H213356 0.277 10.444 7.548 0.7992 -4.5529 -0.0548 17283TIP3 OH213357 8.409 4.533 1.811 0.0186 -0.2023 0.4031 17283TIP3 H113358 8.325 4.541 1.856 -0.5038 -0.7974 -0.4149 17283TIP3 H213359 8.473 4.524 1.881 -0.6503 -0.1762 1.0397 17284TIP3 OH213360 4.926 9.510 2.749 0.2594 -0.3697 0.0865 17284TIP3 H113361 4.960 9.464 2.825 0.6271 -0.0119 0.1406 17284TIP3 H213362 4.831 9.512 2.764 -0.0264 -2.9287 -0.9375 17285TIP3 OH213363 5.292 10.728 2.372 -0.3407 0.3542 -0.4411 17285TIP3 H113364 5.345 10.808 2.374 -0.5544 0.5197 -0.9814 17285TIP3 H213365 5.245 10.728 2.455 1.4777 -0.4824 0.6380 17286TIP3 OH213366 4.916 1.164 0.827 -0.1554 0.1750 0.6301 17286TIP3 H113367 4.892 1.244 0.872 0.3962 1.0774 -0.6000 17286TIP3 H213368 4.866 1.095 0.871 -1.7411 1.3770 0.8005 17287TIP3 OH213369 8.736 4.239 0.880 -0.1798 -0.0048 -0.2666 17287TIP3 H113370 8.784 4.163 0.847 3.0484 1.2846 1.0556 17287TIP3 H213371 8.729 4.297 0.804 -0.5657 -0.6218 -0.7120 17288TIP3 OH213372 7.893 7.147 7.905 0.3063 0.3494 0.6277 17288TIP3 H113373 7.973 7.199 7.902 1.0229 -0.7461 -0.1121 17288TIP3 H213374 7.915 7.072 7.960 -0.1612 -0.0367 0.2961 17289TIP3 OH213375 7.340 1.068 9.679 0.1859 -0.0356 0.5291 17289TIP3 H113376 7.261 1.120 9.689 -0.6986 -1.1894 -0.1452 17289TIP3 H213377 7.387 1.079 9.761 -1.5527 -0.6976 1.6713 17290TIP3 OH213378 0.540 0.961 9.278 0.1528 0.3101 0.1440 17290TIP3 H113379 0.634 0.975 9.294 0.3798 2.6327 -2.4969 17290TIP3 H213380 0.524 0.871 9.307 4.4182 -2.1748 -3.7802 17291TIP3 OH213381 6.191 1.026 9.668 -0.1854 -0.4287 -0.0844 17291TIP3 H113382 6.244 0.981 9.733 0.7335 1.5482 0.6014 17291TIP3 H213383 6.218 1.118 9.674 -4.4136 0.9607 1.0976 17292TIP3 OH213384 7.795 12.090 0.260 -0.5729 0.1763 0.1505 17292TIP3 H113385 7.779 12.163 0.200 0.6349 -0.1468 -0.6139 17292TIP3 H213386 7.783 12.126 0.347 -1.6744 0.8438 -0.2706 17293TIP3 OH213387 7.906 0.601 10.709 0.4748 0.7748 0.1424 17293TIP3 H113388 7.820 0.588 10.670 0.5164 1.5646 -0.2379 17293TIP3 H213389 7.905 0.550 10.789 -0.5254 1.1635 0.3843 17294TIP3 OH213390 2.403 7.307 10.740 0.1252 0.0421 0.4046 17294TIP3 H113391 2.416 7.213 10.728 0.2860 0.1566 -0.3488 17294TIP3 H213392 2.311 7.322 10.719 0.0109 0.0050 0.8631 17295TIP3 OH213393 1.638 4.630 8.761 0.2534 0.1372 0.1017 17295TIP3 H113394 1.553 4.609 8.798 -0.8834 -0.1872 -2.5027 17295TIP3 H213395 1.675 4.695 8.821 -1.4598 -0.2586 1.6850 17296TIP3 OH213396 3.513 1.200 0.292 -0.8630 0.0635 0.3716 17296TIP3 H113397 3.501 1.212 0.386 -1.0615 -2.9263 0.8301 17296TIP3 H213398 3.603 1.169 0.283 -0.8947 0.1780 -0.4289 17297TIP3 OH213399 1.204 9.557 7.543 0.0726 -0.3185 -0.2123 17297TIP3 H113400 1.141 9.514 7.601 -0.6490 0.1088 -0.6560 17297TIP3 H213401 1.194 9.650 7.561 2.2593 -0.3219 1.3834 17298TIP3 OH213402 2.331 10.051 2.153 -0.2384 0.0574 -0.0517 17298TIP3 H113403 2.374 10.132 2.180 -0.2725 0.3324 -0.8077 17298TIP3 H213404 2.388 9.981 2.187 -0.2089 0.3931 0.5960 17299TIP3 OH213405 11.943 9.951 2.484 -0.3905 0.2763 -0.1195 17299TIP3 H113406 11.966 10.038 2.454 4.9603 -1.1480 -1.0889 17299TIP3 H213407 11.972 9.949 2.575 -1.8178 -0.1519 0.3539 17300TIP3 OH213408 3.594 11.305 11.029 0.0476 -0.3361 0.4275 17300TIP3 H113409 3.607 11.210 11.024 -0.5364 -0.4009 -0.0552 17300TIP3 H213410 3.677 11.339 11.061 1.3737 -0.7012 -2.3304 17301TIP3 OH213411 10.424 11.189 2.341 0.1657 -0.8739 0.3616 17301TIP3 H113412 10.342 11.234 2.359 0.9636 0.5284 0.6120 17301TIP3 H213413 10.412 11.102 2.379 -1.1937 -0.6886 0.3922 17302TIP3 OH213414 11.050 10.992 0.748 -1.0388 0.3257 0.2218 17302TIP3 H113415 11.042 11.048 0.825 1.4031 -0.7274 1.3649 17302TIP3 H213416 10.975 10.933 0.754 -1.8075 1.3218 0.8344 17303TIP3 OH213417 10.762 6.162 7.918 1.0637 -0.6335 0.0442 17303TIP3 H113418 10.846 6.127 7.947 2.3070 2.3874 0.4566 17303TIP3 H213419 10.776 6.257 7.912 -2.3346 0.0209 0.2005 17304TIP3 OH213420 10.406 1.452 8.209 0.3972 0.2754 -0.6483 17304TIP3 H113421 10.319 1.452 8.248 0.5741 -1.3476 -0.1902 17304TIP3 H213422 10.424 1.544 8.191 -0.2645 0.9576 1.8259 17305TIP3 OH213423 7.990 1.001 2.629 -0.2934 0.7098 -0.4432 17305TIP3 H113424 7.917 0.975 2.572 -1.7450 0.3647 1.4542 17305TIP3 H213425 7.961 0.975 2.717 2.5712 -0.3763 0.2706 17306TIP3 OH213426 8.409 4.728 3.270 -0.4820 -0.4732 -0.0916 17306TIP3 H113427 8.376 4.639 3.287 1.1301 -0.9475 0.7416 17306TIP3 H213428 8.504 4.720 3.275 -0.2342 1.0279 -1.5373 17307TIP3 OH213429 9.248 9.352 10.309 -0.0372 -0.5982 -0.3388 17307TIP3 H113430 9.295 9.325 10.229 -0.4916 -1.6127 -0.2837 17307TIP3 H213431 9.229 9.269 10.354 1.0801 0.0033 1.3349 17308TIP3 OH213432 8.594 11.668 10.591 0.5771 0.2797 -0.4924 17308TIP3 H113433 8.585 11.714 10.675 1.5936 -0.8284 0.2473 17308TIP3 H213434 8.585 11.737 10.525 -0.2129 1.1753 0.5142 17309TIP3 OH213435 4.176 7.447 7.356 0.2832 -0.0179 0.0706 17309TIP3 H113436 4.178 7.492 7.271 1.0913 -0.9555 -0.4279 17309TIP3 H213437 4.087 7.460 7.388 0.2417 1.1682 -0.4686 17310TIP3 OH213438 8.544 7.486 8.679 -1.0716 0.3797 0.4716 17310TIP3 H113439 8.618 7.430 8.658 -0.3434 1.4686 0.0131 17310TIP3 H213440 8.555 7.507 8.772 -1.1825 0.0142 0.5696 17311TIP3 OH213441 10.443 3.967 3.397 0.1548 0.6868 -0.2424 17311TIP3 H113442 10.407 4.029 3.461 0.0309 -0.8079 1.2133 17311TIP3 H213443 10.391 3.888 3.409 -0.1858 0.4736 -2.5741 17312TIP3 OH213444 3.645 7.682 10.846 0.0451 -0.1833 -0.0741 17312TIP3 H113445 3.670 7.766 10.885 0.0305 -0.4415 0.5005 17312TIP3 H213446 3.625 7.703 10.755 -0.8478 0.5944 0.2918 17313TIP3 OH213447 11.650 5.500 3.576 0.2439 -0.9049 -0.2797 17313TIP3 H113448 11.562 5.536 3.586 0.6608 -0.3716 1.8403 17313TIP3 H213449 11.637 5.406 3.561 -0.6762 -0.7385 -0.5465 17314TIP3 OH213450 10.460 9.624 9.362 0.5662 0.1665 0.3206 17314TIP3 H113451 10.409 9.689 9.315 -1.3894 -2.1688 -1.0487 17314TIP3 H213452 10.550 9.654 9.355 -0.1759 2.3085 -0.8670 17315TIP3 OH213453 11.312 1.693 7.229 -0.5174 0.2109 -0.2030 17315TIP3 H113454 11.298 1.599 7.215 -2.9015 0.7139 -1.8011 17315TIP3 H213455 11.373 1.718 7.160 -0.4180 -0.0296 -0.2041 17316TIP3 OH213456 4.802 1.129 8.386 -0.1299 -0.1726 -0.0901 17316TIP3 H113457 4.738 1.196 8.411 0.9411 0.2033 1.7977 17316TIP3 H213458 4.880 1.179 8.362 0.0109 -0.6982 -0.7733 17317TIP3 OH213459 7.355 8.041 1.761 -0.2570 -0.1442 -0.3643 17317TIP3 H113460 7.356 8.136 1.750 -1.4578 -0.0395 0.2347 17317TIP3 H213461 7.447 8.015 1.760 0.0774 1.0283 -0.5455 17318TIP3 OH213462 5.230 8.130 9.166 0.0814 0.2765 -1.0573 17318TIP3 H113463 5.272 8.047 9.188 2.3118 1.4981 -0.3705 17318TIP3 H213464 5.158 8.138 9.229 0.4567 -0.6840 -0.4907 17319TIP3 OH213465 6.618 6.882 8.747 -0.6055 0.2221 0.1463 17319TIP3 H113466 6.524 6.882 8.733 -0.5695 0.2233 -0.1074 17319TIP3 H213467 6.647 6.795 8.719 -0.6222 -0.0352 0.8873 17320TIP3 OH213468 3.426 2.424 4.101 0.0431 -0.0165 0.4423 17320TIP3 H113469 3.388 2.487 4.039 -0.2543 -0.8926 -0.2842 17320TIP3 H213470 3.369 2.348 4.096 1.0113 -0.7641 0.5107 17321TIP3 OH213471 10.447 4.442 7.458 -0.5576 -0.0757 -0.1360 17321TIP3 H113472 10.473 4.532 7.480 -0.1829 0.0731 -1.0977 17321TIP3 H213473 10.515 4.387 7.496 0.2131 0.1908 -1.0726 17322TIP3 OH213474 5.563 3.174 9.947 0.1248 0.5492 0.0610 17322TIP3 H113475 5.487 3.172 10.006 1.1137 3.4023 1.6363 17322TIP3 H213476 5.615 3.098 9.972 -0.5758 0.4741 1.3632 17323TIP3 OH213477 2.278 10.229 8.098 0.0998 0.1751 0.5437 17323TIP3 H113478 2.197 10.280 8.093 1.2330 2.0990 0.8848 17323TIP3 H213479 2.300 10.228 8.191 -0.0950 -1.3345 0.6022 17324TIP3 OH213480 4.802 7.055 8.343 -0.5943 -0.6306 0.1420 17324TIP3 H113481 4.880 7.061 8.398 -1.0314 -0.7822 0.7831 17324TIP3 H213482 4.776 7.146 8.329 -1.2944 -0.6278 1.3647 17325TIP3 OH213483 2.125 9.008 1.103 -0.6125 -0.6610 -0.7752 17325TIP3 H113484 2.041 8.962 1.110 -0.9690 -0.1468 -1.5461 17325TIP3 H213485 2.164 9.000 1.190 -2.0539 0.1935 -0.0045 17326TIP3 OH213486 8.264 7.800 2.573 -0.1535 0.5262 0.0583 17326TIP3 H113487 8.240 7.711 2.599 -1.8276 0.5695 -1.1280 17326TIP3 H213488 8.336 7.824 2.631 1.0194 -1.9610 -0.2348 17327TIP3 OH213489 0.280 1.097 0.834 -0.4390 0.0888 0.8859 17327TIP3 H113490 0.355 1.076 0.777 -0.5735 -0.9048 1.0544 17327TIP3 H213491 0.317 1.098 0.922 -0.7438 -1.1752 1.0525 17328TIP3 OH213492 8.334 4.342 1.627 -0.3892 0.0904 0.0066 17328TIP3 H113493 8.368 4.422 1.667 0.9785 -0.7574 0.6117 17328TIP3 H213494 8.407 4.281 1.630 -0.4608 -0.3054 -3.0601 17329TIP3 OH213495 1.200 8.488 10.069 -0.2196 0.1077 0.2928 17329TIP3 H113496 1.130 8.547 10.043 -0.7575 -0.1605 1.0888 17329TIP3 H213497 1.156 8.418 10.117 0.5279 -0.3653 0.3123 17330TIP3 OH213498 0.553 0.881 9.647 0.1778 0.3455 0.1225 17330TIP3 H113499 0.560 0.976 9.641 -1.0591 0.4776 0.3215 17330TIP3 H213500 0.642 0.849 9.634 0.7931 1.5788 1.0792 17331TIP3 OH213501 7.581 6.406 1.385 -0.0267 -0.2607 -0.1241 17331TIP3 H113502 7.521 6.349 1.433 -3.1898 1.9607 -1.0702 17331TIP3 H213503 7.626 6.456 1.452 -0.3608 -0.9358 0.6177 17332TIP3 OH213504 3.471 7.822 6.979 -0.2293 -0.6596 -0.0806 17332TIP3 H113505 3.455 7.916 6.981 -0.0023 -0.6216 1.4320 17332TIP3 H213506 3.566 7.814 6.966 0.3082 -0.5343 2.9958 17333TIP3 OH213507 1.979 1.638 0.679 0.1849 -0.1211 -0.5459 17333TIP3 H113508 1.976 1.632 0.774 -1.8135 -0.7164 -0.5942 17333TIP3 H213509 2.066 1.674 0.660 0.3792 0.6586 1.5157 17334TIP3 OH213510 5.576 0.894 9.140 -0.6055 0.1012 -0.0152 17334TIP3 H113511 5.651 0.925 9.090 -2.2057 0.4681 -2.3378 17334TIP3 H213512 5.614 0.862 9.222 1.8217 2.1701 -0.2037 17335TIP3 OH213513 7.752 3.644 2.156 0.8964 -0.2715 0.0482 17335TIP3 H113514 7.779 3.573 2.215 0.8914 -1.7664 -1.6635 17335TIP3 H213515 7.725 3.600 2.076 1.7236 1.7160 -1.4149 17336TIP3 OH213516 8.772 0.940 2.650 -0.1005 0.4468 -0.1623 17336TIP3 H113517 8.804 0.965 2.736 1.1387 -1.1717 -0.1030 17336TIP3 H213518 8.694 0.888 2.668 0.5561 -0.4831 0.0387 17337TIP3 OH213519 10.605 0.013 10.879 -0.5609 -0.2333 0.0832 17337TIP3 H113520 10.552 12.113 10.918 0.6904 -1.5775 -0.4596 17337TIP3 H213521 10.548 0.090 10.876 -2.6420 -1.7383 -0.9702 17338TIP3 OH213522 12.114 8.836 7.833 -0.2120 0.5186 0.5107 17338TIP3 H113523 12.087 8.755 7.789 -0.8995 1.8761 -1.7330 17338TIP3 H213524 12.063 8.837 7.914 -1.2060 -0.6478 -0.0642 17339TIP3 OH213525 7.797 9.210 7.729 0.1650 -0.1897 0.1697 17339TIP3 H113526 7.841 9.285 7.689 1.3666 -0.9211 0.0683 17339TIP3 H213527 7.739 9.248 7.795 1.0821 0.8088 0.4260 17340TIP3 OH213528 2.995 1.562 10.554 -0.3188 -0.0903 0.4660 17340TIP3 H113529 2.998 1.656 10.537 0.6429 -0.4400 -1.5835 17340TIP3 H213530 2.904 1.538 10.542 -0.4315 0.4540 0.1964 17341TIP3 OH213531 1.688 11.348 7.960 -0.0054 -0.2083 0.1798 17341TIP3 H113532 1.752 11.357 8.030 -0.9455 -0.3454 1.0920 17341TIP3 H213533 1.737 11.313 7.886 0.8242 -1.0183 1.0892 17342TIP3 OH213534 6.124 8.268 10.798 -0.0733 0.5771 -0.3799 17342TIP3 H113535 6.055 8.242 10.736 1.5355 -0.7279 -1.7285 17342TIP3 H213536 6.107 8.361 10.815 -1.1179 0.7457 -2.0848 17343TIP3 OH213537 6.337 12.031 8.744 0.4890 -0.2603 -0.1271 17343TIP3 H113538 6.388 12.108 8.769 1.1534 -0.6049 -0.3944 17343TIP3 H213539 6.317 11.988 8.827 -0.6618 0.6559 0.1110 17344TIP3 OH213540 11.054 7.987 8.453 -0.3073 0.3446 -0.1244 17344TIP3 H113541 11.106 8.067 8.447 -0.0426 0.1726 -0.1546 17344TIP3 H213542 11.082 7.947 8.535 1.1568 -0.8101 -1.1294 17345TIP3 OH213543 7.987 11.455 9.674 -0.0396 -0.0423 0.1037 17345TIP3 H113544 8.022 11.392 9.737 1.3144 1.0788 0.5352 17345TIP3 H213545 7.937 11.402 9.612 1.1359 -1.5494 0.3815 17346TIP3 OH213546 6.772 0.226 2.573 -0.0261 -0.3765 -0.6628 17346TIP3 H113547 6.713 0.179 2.632 -1.1897 -0.3206 -1.7613 17346TIP3 H213548 6.740 0.206 2.485 -0.1090 1.8728 -1.1898 17347TIP3 OH213549 6.755 4.812 1.925 -0.3406 -0.1829 0.5538 17347TIP3 H113550 6.812 4.757 1.977 0.3660 1.5295 1.6878 17347TIP3 H213551 6.686 4.840 1.986 1.2577 2.9728 1.1391 17348TIP3 OH213552 3.678 1.899 9.895 -0.3145 0.2562 0.4339 17348TIP3 H113553 3.656 1.990 9.874 -0.8380 0.2004 0.7198 17348TIP3 H213554 3.596 1.861 9.928 -0.7837 -1.0026 -1.9301 17349TIP3 OH213555 8.136 0.536 7.578 0.1990 -0.5796 -0.0695 17349TIP3 H113556 8.165 0.613 7.626 1.4545 -0.7293 -0.5449 17349TIP3 H213557 8.216 0.500 7.540 -0.3442 -2.1793 0.2177 17350TIP3 OH213558 10.937 1.358 1.511 -0.1130 -0.1262 -0.7823 17350TIP3 H113559 10.933 1.333 1.418 -1.1120 -1.4699 -0.4096 17350TIP3 H213560 10.946 1.275 1.558 -0.8303 0.4325 0.3883 17351TIP3 OH213561 5.638 9.669 9.170 -0.0973 0.1376 -1.0594 17351TIP3 H113562 5.680 9.655 9.256 -0.0605 1.4894 -0.8411 17351TIP3 H213563 5.563 9.725 9.189 -0.7835 -0.5214 -1.7614 17352TIP3 OH213564 2.086 0.549 7.937 0.6812 0.2142 0.1357 17352TIP3 H113565 2.157 0.486 7.921 2.5190 2.2499 -0.2510 17352TIP3 H213566 2.118 0.601 8.010 -1.7063 -0.4977 1.7992 17353TIP3 OH213567 1.518 11.238 0.186 -0.5551 0.3740 0.1574 17353TIP3 H113568 1.486 11.278 0.105 -0.7333 0.8116 0.4429 17353TIP3 H213569 1.485 11.294 0.256 -0.5579 -0.1068 0.5502 17354TIP3 OH213570 12.113 0.167 8.777 0.5862 -0.2492 0.3767 17354TIP3 H113571 12.161 0.177 8.694 1.9223 -0.7248 1.0696 17354TIP3 H213572 12.166 0.214 8.841 -0.8596 0.8285 0.8482 17355TIP3 OH213573 11.080 5.148 0.237 0.2140 0.1717 -0.5370 17355TIP3 H113574 11.061 5.098 0.158 -1.5551 -0.4146 0.2040 17355TIP3 H213575 11.176 5.147 0.243 0.3280 -3.6103 -0.2833 17356TIP3 OH213576 6.861 8.180 9.965 0.0129 0.0898 -0.0673 17356TIP3 H113577 6.806 8.237 10.019 -0.9108 -0.9605 0.1306 17356TIP3 H213578 6.920 8.240 9.919 -0.2600 1.1222 0.8877 17357TIP3 OH213579 8.915 0.062 11.040 0.1569 0.1331 -0.0262 17357TIP3 H113580 8.858 0.101 0.039 0.0222 1.5510 -0.9313 17357TIP3 H213581 8.967 0.135 11.007 -0.6483 -0.2550 -2.3309 17358TIP3 OH213582 3.878 4.242 3.031 -0.0353 -0.6820 -0.1185 17358TIP3 H113583 3.891 4.333 3.057 -0.2242 -0.3610 -1.1186 17358TIP3 H213584 3.940 4.192 3.085 -1.8903 -0.3161 2.5541 17359TIP3 OH213585 2.509 7.772 8.059 0.4384 0.4041 0.0353 17359TIP3 H113586 2.597 7.748 8.030 0.4578 0.4797 0.0302 17359TIP3 H213587 2.476 7.694 8.103 0.2937 0.1879 -0.4505 17360TIP3 OH213588 1.134 3.946 1.340 0.9422 0.4096 -0.3664 17360TIP3 H113589 1.136 3.896 1.259 1.0392 -1.4851 0.7599 17360TIP3 H213590 1.049 3.925 1.378 0.0340 2.8494 -0.8638 17361TIP3 OH213591 7.069 7.640 1.391 -0.4665 -0.1341 -0.4875 17361TIP3 H113592 7.084 7.620 1.484 -0.5602 -2.9701 -0.9763 17361TIP3 H213593 7.009 7.714 1.391 0.5202 0.7422 1.6838 17362TIP3 OH213594 1.658 2.104 4.329 0.0700 0.2576 -0.1088 17362TIP3 H113595 1.612 2.028 4.294 -1.0871 0.7210 0.3237 17362TIP3 H213596 1.734 2.069 4.375 -0.2150 -0.6004 -0.2844 17363TIP3 OH213597 3.003 0.306 8.637 -0.2231 -0.6425 -0.3754 17363TIP3 H113598 3.076 0.266 8.683 0.3157 -0.9677 -1.5009 17363TIP3 H213599 3.034 0.393 8.613 -0.2437 -0.7414 -0.7629 17364TIP3 OH213600 11.207 10.314 9.745 0.0062 -0.1003 0.1368 17364TIP3 H113601 11.212 10.245 9.811 0.7519 1.2673 1.5810 17364TIP3 H213602 11.293 10.356 9.749 -0.3467 0.7440 -0.8878 17365TIP3 OH213603 7.376 2.605 8.391 0.1115 0.3692 -0.0259 17365TIP3 H113604 7.442 2.593 8.323 0.6622 1.4199 0.3081 17365TIP3 H213605 7.297 2.565 8.354 0.7744 -0.4055 -0.6598 17366TIP3 OH213606 11.190 4.455 10.523 -0.2568 -0.3883 -0.9867 17366TIP3 H113607 11.104 4.485 10.554 0.0755 -1.1573 0.7944 17366TIP3 H213608 11.174 4.367 10.488 -0.0446 -0.9423 0.2746 17367TIP3 OH213609 11.006 9.319 10.344 0.4613 0.6304 -0.3292 17367TIP3 H113610 11.054 9.245 10.381 -0.1515 -1.0732 -2.6601 17367TIP3 H213611 11.073 9.377 10.308 0.9365 -0.9157 -2.1073 17368TIP3 OH213612 4.245 11.121 4.096 -0.3351 -0.1245 0.0095 17368TIP3 H113613 4.273 11.102 4.186 -1.4747 -1.0483 0.1973 17368TIP3 H213614 4.271 11.043 4.047 2.4955 1.3559 -1.0281 17369TIP3 OH213615 9.790 2.908 1.300 -0.5395 0.3967 -0.0693 17369TIP3 H113616 9.759 2.995 1.321 0.7375 0.7333 0.5330 17369TIP3 H213617 9.809 2.911 1.206 -1.8000 0.3293 -0.3392 17370TIP3 OH213618 6.929 0.047 9.504 -0.1625 0.1469 -0.5085 17370TIP3 H113619 6.932 0.100 9.425 -2.1986 2.2285 0.6886 17370TIP3 H213620 6.837 0.050 9.532 0.5234 -0.2318 2.0730 17371TIP3 OH213621 8.104 6.278 0.457 0.3023 -0.3562 0.2102 17371TIP3 H113622 8.175 6.216 0.472 -0.1407 -0.9104 0.0637 17371TIP3 H213623 8.097 6.328 0.538 0.7891 -0.3650 0.2601 17372TIP3 OH213624 3.664 11.051 0.069 0.2756 -0.0992 -0.2884 17372TIP3 H113625 3.612 10.980 0.108 -0.4362 0.7326 0.3088 17372TIP3 H213626 3.753 11.014 0.062 -0.1252 -1.1222 -0.1955 17373TIP3 OH213627 8.250 7.964 8.545 0.1239 -0.4792 0.3402 17373TIP3 H113628 8.232 7.945 8.637 0.4215 -0.0745 0.4834 17373TIP3 H213629 8.254 8.059 8.540 1.2346 -0.5239 0.1282 17374TIP3 OH213630 10.866 10.468 3.115 -0.0265 0.5007 -0.3552 17374TIP3 H113631 10.888 10.507 3.199 -2.2735 -0.1166 0.6043 17374TIP3 H213632 10.796 10.523 3.080 -0.7448 -0.5717 -0.6822 17375TIP3 OH213633 0.298 7.518 1.991 -0.7127 0.1392 0.3305 17375TIP3 H113634 0.270 7.471 2.070 1.3281 -1.6347 0.0923 17375TIP3 H213635 0.321 7.605 2.022 -1.5750 0.0235 1.3698 17376TIP3 OH213636 1.850 11.520 8.551 0.4045 0.2220 -0.6088 17376TIP3 H113637 1.901 11.581 8.604 1.0226 1.0581 -2.0815 17376TIP3 H213638 1.909 11.495 8.479 -0.0971 -1.5457 -0.4573 17377TIP3 OH213639 10.725 1.620 0.878 -0.5551 -0.5783 0.5246 17377TIP3 H113640 10.642 1.650 0.841 -0.2279 0.0757 0.2899 17377TIP3 H213641 10.701 1.548 0.936 -1.0776 -1.7406 -1.0544 17378TIP3 OH213642 12.051 1.126 3.161 -0.3135 -0.1579 0.0397 17378TIP3 H113643 11.981 1.179 3.124 -0.7377 -1.3685 -0.9502 17378TIP3 H213644 12.032 1.123 3.255 -1.2777 -0.0213 -0.1404 17379TIP3 OH213645 4.085 10.278 1.978 0.6866 -0.3988 -0.0697 17379TIP3 H113646 4.084 10.312 2.068 -2.3025 0.0609 -0.2022 17379TIP3 H213647 4.012 10.216 1.975 -0.0259 0.4763 -2.5108 17380TIP3 OH213648 10.288 8.130 9.130 -0.2356 -0.1245 -0.3014 17380TIP3 H113649 10.360 8.102 9.073 0.2595 -1.1854 0.8029 17380TIP3 H213650 10.298 8.077 9.209 -1.3619 0.7704 0.4728 17381TIP3 OH213651 1.198 9.405 9.633 -0.0886 0.3354 -0.1078 17381TIP3 H113652 1.282 9.378 9.595 0.2621 1.0148 0.1671 17381TIP3 H213653 1.220 9.435 9.721 -0.9590 -1.6413 0.8418 17382TIP3 OH213654 5.879 3.301 1.314 0.4118 -0.3751 0.1510 17382TIP3 H113655 5.870 3.340 1.227 1.4105 1.2471 0.7403 17382TIP3 H213656 5.965 3.259 1.312 -0.3693 -2.0435 -0.2514 17383TIP3 OH213657 10.456 9.516 1.786 -0.0163 -0.2980 -0.3287 17383TIP3 H113658 10.440 9.560 1.703 2.2667 -0.6913 -1.0421 17383TIP3 H213659 10.529 9.563 1.825 -1.6056 0.4640 1.9792 17384TIP3 OH213660 10.842 2.280 0.019 -0.2653 -0.3729 -0.1513 17384TIP3 H113661 10.889 2.214 0.070 0.1686 -0.8284 -1.1083 17384TIP3 H213662 10.774 2.312 0.078 -0.2740 -1.4453 0.4452 17385TIP3 OH213663 3.984 5.185 10.336 -0.2756 0.0524 -0.1009 17385TIP3 H113664 3.974 5.090 10.339 -0.7637 0.0950 -0.2545 17385TIP3 H213665 3.939 5.211 10.255 2.3947 0.1223 -1.6767 17386TIP3 OH213666 4.526 2.194 11.029 0.1523 -0.1565 0.6443 17386TIP3 H113667 4.507 2.243 10.949 0.9966 0.7777 0.9817 17386TIP3 H213668 4.451 2.210 0.019 -0.8688 -1.5424 -0.2534 17387TIP3 OH213669 8.999 3.423 9.988 0.8791 -0.1243 0.1349 17387TIP3 H113670 8.945 3.440 10.066 1.2047 -0.7004 0.4928 17387TIP3 H213671 9.003 3.328 9.982 1.0893 -0.0814 -0.4308 17388TIP3 OH213672 10.351 1.034 0.686 0.3142 -0.3724 0.4950 17388TIP3 H113673 10.260 1.027 0.713 0.3767 -0.3064 0.7294 17388TIP3 H213674 10.392 0.954 0.721 0.0890 -1.0123 -0.6605 17389TIP3 OH213675 3.056 6.845 0.985 -0.4885 -0.2252 -0.4108 17389TIP3 H113676 3.089 6.935 0.981 -0.6571 -0.1681 -0.5426 17389TIP3 H213677 3.089 6.804 0.905 -0.4475 -0.2681 -0.3717 17390TIP3 OH213678 6.064 9.200 3.285 0.1923 0.1960 0.1530 17390TIP3 H113679 6.018 9.120 3.308 0.8367 -0.2055 0.0535 17390TIP3 H213680 6.156 9.174 3.276 0.3368 0.8484 -0.3348 17391TIP3 OH213681 2.354 4.043 10.100 0.0833 0.2894 -0.4288 17391TIP3 H113682 2.409 4.087 10.035 0.9292 0.7614 0.5821 17391TIP3 H213683 2.280 4.103 10.113 0.2102 0.4678 -0.5263 17392TIP3 OH213684 2.780 8.901 0.414 -0.1419 0.1085 -0.4399 17392TIP3 H113685 2.750 8.936 0.498 -1.4593 -4.3109 1.2457 17392TIP3 H213686 2.701 8.891 0.362 -0.0892 -1.5885 -0.2481 17393TIP3 OH213687 2.272 6.940 2.511 0.0207 0.3536 0.0238 17393TIP3 H113688 2.230 6.990 2.442 -1.3343 -1.4860 -0.5772 17393TIP3 H213689 2.213 6.947 2.586 0.2771 0.3791 0.2278 17394TIP3 OH213690 4.225 8.587 3.041 -0.2764 -0.1892 -0.4977 17394TIP3 H113691 4.270 8.511 3.079 0.4921 0.3709 -0.2622 17394TIP3 H213692 4.230 8.573 2.946 1.2063 0.2994 -0.5129 17395TIP3 OH213693 8.287 6.671 0.628 -0.0530 -0.3488 0.4445 17395TIP3 H113694 8.265 6.578 0.626 -1.2452 -0.0852 -1.2201 17395TIP3 H213695 8.267 6.699 0.717 0.8766 -1.7953 1.1381 17396TIP3 OH213696 4.209 4.951 1.470 0.6611 -0.0963 0.0648 17396TIP3 H113697 4.260 4.873 1.450 0.0705 -0.3489 -0.5063 17396TIP3 H213698 4.252 4.989 1.547 2.5806 0.5073 -1.2246 17397TIP3 OH213699 2.312 9.409 9.663 0.2843 -0.0018 0.6476 17397TIP3 H113700 2.365 9.489 9.656 -2.4331 1.8915 -0.0354 17397TIP3 H213701 2.280 9.411 9.753 0.0451 -0.2194 0.5657 17398TIP3 OH213702 4.145 0.439 10.243 0.7701 0.3315 -0.5001 17398TIP3 H113703 4.139 0.480 10.330 -0.2495 -0.3963 -0.1996 17398TIP3 H213704 4.235 0.453 10.216 1.5608 -0.7312 1.3461 17399TIP3 OH213705 12.159 2.366 9.974 0.5951 -0.3064 0.2554 17399TIP3 H113706 12.079 2.417 9.962 0.7780 0.0333 0.4742 17399TIP3 H213707 12.152 2.330 10.063 1.9100 1.9401 1.3642 17400TIP3 OH213708 1.734 3.880 3.080 -0.3710 -0.0947 0.1189 17400TIP3 H113709 1.664 3.943 3.100 0.1455 0.1089 1.3644 17400TIP3 H213710 1.742 3.828 3.160 0.3644 -0.6348 -0.3034 17401TIP3 OH213711 9.786 9.155 8.954 0.1764 0.1630 0.2238 17401TIP3 H113712 9.802 9.162 8.860 1.4636 0.7247 0.4739 17401TIP3 H213713 9.780 9.061 8.970 -1.9682 0.0733 -0.6955 17402TIP3 OH213714 3.313 9.446 8.094 -0.3237 0.0322 0.1113 17402TIP3 H113715 3.391 9.501 8.096 -0.2594 -0.0659 0.4308 17402TIP3 H213716 3.245 9.500 8.135 -0.0474 -0.4348 1.2384 17403TIP3 OH213717 2.865 7.841 1.533 0.0546 0.0030 0.1984 17403TIP3 H113718 2.916 7.816 1.456 0.9071 2.8795 -0.2767 17403TIP3 H213719 2.841 7.757 1.574 1.8555 -1.5374 -1.6826 17404TIP3 OH213720 2.371 8.306 7.531 -0.2907 -0.1044 0.0810 17404TIP3 H113721 2.345 8.305 7.439 -0.6389 1.6476 0.1248 17404TIP3 H213722 2.368 8.399 7.556 -2.9757 -0.7124 2.6054 17405TIP3 OH213723 7.226 5.787 8.277 -0.1027 -0.7000 -0.5361 17405TIP3 H113724 7.220 5.882 8.271 -1.0805 -0.6628 0.5712 17405TIP3 H213725 7.247 5.758 8.188 -0.3933 0.5023 -1.0139 17406TIP3 OH213726 8.764 3.923 0.904 0.1044 -0.4973 -0.6342 17406TIP3 H113727 8.749 3.829 0.892 -3.3608 -0.0741 -0.7525 17406TIP3 H213728 8.721 3.944 0.986 -1.1931 1.2977 -1.6940 17407TIP3 OH213729 3.915 2.350 10.643 -0.4280 0.3005 0.1219 17407TIP3 H113730 3.887 2.440 10.628 -0.5672 0.1587 -0.5190 17407TIP3 H213731 3.844 2.310 10.693 1.1301 1.4678 3.5232 17408TIP3 OH213732 5.109 10.844 1.330 0.3042 -0.0726 0.1629 17408TIP3 H113733 5.135 10.921 1.380 -2.9751 -0.3781 2.7426 17408TIP3 H213734 5.054 10.878 1.259 0.4399 0.0915 0.1386 17409TIP3 OH213735 1.365 9.741 3.239 0.0759 -0.2056 0.0130 17409TIP3 H113736 1.374 9.700 3.325 0.8736 -0.8743 -0.3712 17409TIP3 H213737 1.451 9.782 3.223 -0.3071 0.5575 -0.1499 17410TIP3 OH213738 8.269 4.587 1.508 0.4536 0.1668 0.5645 17410TIP3 H113739 8.278 4.494 1.527 2.2854 0.2902 0.4374 17410TIP3 H213740 8.199 4.617 1.567 0.6337 -1.0524 1.4200 17411TIP3 OH213741 8.340 6.676 8.986 0.0511 -0.7844 0.1095 17411TIP3 H113742 8.308 6.703 9.072 0.7646 -0.5245 0.2998 17411TIP3 H213743 8.353 6.581 8.994 -0.8325 -0.9220 -0.0270 17412TIP3 OH213744 3.869 5.248 9.560 0.3434 -0.3526 -0.1450 17412TIP3 H113745 3.852 5.236 9.654 -0.7239 -1.0642 -0.4214 17412TIP3 H213746 3.864 5.160 9.523 1.0351 -0.1073 -0.8361 17413TIP3 OH213747 10.349 2.423 8.411 0.0865 0.0880 0.1833 17413TIP3 H113748 10.333 2.517 8.397 1.6156 0.5960 1.5971 17413TIP3 H213749 10.272 2.394 8.460 -0.5969 0.4950 -0.6165 17414TIP3 OH213750 9.023 4.044 1.884 -0.2242 0.2360 -0.3800 17414TIP3 H113751 8.999 4.135 1.870 -1.3750 0.1372 0.7373 17414TIP3 H213752 9.085 4.024 1.814 0.9115 2.1828 -0.0001 17415TIP3 OH213753 4.198 1.067 3.158 -0.0706 -0.0172 -0.1962 17415TIP3 H113754 4.272 1.091 3.102 1.3239 -1.5994 0.8644 17415TIP3 H213755 4.223 1.096 3.246 -0.3523 -1.2587 0.3128 17416TIP3 OH213756 8.306 11.856 0.477 0.4735 -0.3874 1.1935 17416TIP3 H113757 8.380 11.809 0.514 1.1578 0.5328 1.0176 17416TIP3 H213758 8.331 11.874 0.386 -1.1714 -2.6104 0.2126 17417TIP3 OH213759 8.029 9.362 0.744 -0.0353 -0.6090 0.7944 17417TIP3 H113760 8.099 9.348 0.808 -0.0648 -1.8583 0.5889 17417TIP3 H213761 7.963 9.413 0.791 1.3061 1.2396 0.7622 17418TIP3 OH213762 7.506 7.250 3.963 -0.1607 -0.2213 -0.1466 17418TIP3 H113763 7.499 7.343 3.942 -1.5199 -0.0173 1.1026 17418TIP3 H213764 7.430 7.210 3.922 0.2632 -0.7590 -0.4316 17419TIP3 OH213765 2.854 9.867 0.294 -0.0484 -0.4392 0.1017 17419TIP3 H113766 2.882 9.945 0.341 -0.8074 0.8701 -1.5316 17419TIP3 H213767 2.802 9.818 0.358 -0.6201 1.0236 0.8061 17420TIP3 OH213768 7.924 7.860 10.665 -0.1854 -0.5010 -0.1638 17420TIP3 H113769 7.950 7.941 10.622 1.2219 -0.5330 0.5588 17420TIP3 H213770 7.888 7.806 10.595 -0.7135 0.5627 -0.7307 17421TIP3 OH213771 2.394 5.023 10.523 0.1365 -0.4804 0.1643 17421TIP3 H113772 2.426 5.109 10.496 0.5907 -0.7031 -0.0175 17421TIP3 H213773 2.314 5.010 10.471 0.7163 -0.6823 -0.6963 17422TIP3 OH213774 3.636 7.726 9.911 0.1569 -0.0266 0.2520 17422TIP3 H113775 3.622 7.811 9.869 -1.3255 -0.3894 -0.0663 17422TIP3 H213776 3.668 7.747 9.999 -1.9420 0.9726 0.8476 17423TIP3 OH213777 11.333 12.089 0.545 0.1436 0.2363 -0.1414 17423TIP3 H113778 11.242 12.119 0.554 0.5553 1.1583 1.2777 17423TIP3 H213779 11.341 12.064 0.453 -1.6943 -0.3647 -0.1774 17424TIP3 OH213780 11.053 3.529 10.725 -0.6399 -0.2677 0.3177 17424TIP3 H113781 10.959 3.513 10.737 -0.1238 -1.9948 2.5650 17424TIP3 H213782 11.078 3.471 10.653 -1.4047 0.8722 -0.9269 17425TIP3 OH213783 11.852 0.262 8.691 -0.3067 -0.0258 -0.2701 17425TIP3 H113784 11.763 0.248 8.724 0.1745 0.9553 1.5398 17425TIP3 H213785 11.907 0.206 8.746 0.5165 1.6720 0.7233 17426TIP3 OH213786 2.476 1.113 10.312 0.4986 -0.3101 -0.9978 17426TIP3 H113787 2.387 1.149 10.312 0.4328 -0.4103 0.8223 17426TIP3 H213788 2.501 1.113 10.219 -0.5156 1.8765 -1.3366 17427TIP3 OH213789 9.406 5.590 10.025 0.4538 -0.6127 -0.3158 17427TIP3 H113790 9.467 5.656 9.995 -0.9548 0.8853 -0.0411 17427TIP3 H213791 9.389 5.613 10.117 -0.2125 -1.2094 -0.2774 17428TIP3 OH213792 9.787 10.726 6.996 0.0711 -0.4336 0.3765 17428TIP3 H113793 9.826 10.654 6.946 -1.0764 -0.6325 -0.2915 17428TIP3 H213794 9.693 10.708 6.993 -0.2648 1.1924 0.0174 17429TIP3 OH213795 11.381 8.178 0.357 -0.7038 0.9542 0.7113 17429TIP3 H113796 11.329 8.103 0.385 0.2903 -0.2990 -0.6431 17429TIP3 H213797 11.472 8.150 0.369 -0.2984 1.3977 -1.1051 17430TIP3 OH213798 7.017 11.268 1.952 -0.5202 -0.2416 0.1498 17430TIP3 H113799 7.100 11.283 1.908 -0.0912 0.2720 1.1003 17430TIP3 H213800 7.030 11.186 2.001 -0.0905 0.5219 1.3619 17431TIP3 OH213801 10.579 6.015 8.393 0.0893 0.2972 -0.5132 17431TIP3 H113802 10.634 6.090 8.370 0.3520 0.7476 1.3653 17431TIP3 H213803 10.490 6.049 8.393 0.1739 0.5319 -0.0319 17432TIP3 OH213804 5.083 9.998 1.503 0.8310 0.8437 0.1680 17432TIP3 H113805 5.152 9.966 1.444 -0.5313 -1.7659 -0.1633 17432TIP3 H213806 5.041 10.068 1.455 1.7107 0.8305 -0.6591 17433TIP3 OH213807 7.147 4.773 10.030 -0.6737 -0.0261 0.1737 17433TIP3 H113808 7.110 4.752 9.944 -0.2073 2.2857 -0.6899 17433TIP3 H213809 7.169 4.689 10.069 -2.8776 -1.2609 -1.0545 17434TIP3 OH213810 12.091 0.335 10.894 -0.0478 -0.4861 0.0187 17434TIP3 H113811 12.043 0.406 10.851 -0.8655 -1.8512 -1.4576 17434TIP3 H213812 12.155 0.379 10.949 -0.3216 1.3863 -1.0676 17435TIP3 OH213813 6.900 8.965 10.772 -0.0799 -0.9813 0.0326 17435TIP3 H113814 6.984 8.992 10.736 -0.2905 -1.8513 -1.1614 17435TIP3 H213815 6.886 9.023 10.848 0.7392 0.3753 -0.8155 17436TIP3 OH213816 10.482 10.074 9.637 -0.1180 -0.2548 -0.1573 17436TIP3 H113817 10.490 9.978 9.640 1.6513 -0.1364 1.6842 17436TIP3 H213818 10.526 10.099 9.556 -0.7730 -1.0050 -0.7563 17437TIP3 OH213819 1.968 6.353 3.162 0.0325 -0.3778 -0.2014 17437TIP3 H113820 1.878 6.347 3.194 0.5309 -0.9022 1.1467 17437TIP3 H213821 1.985 6.446 3.156 -0.2137 -0.2713 0.6707 17438TIP3 OH213822 8.908 6.466 1.233 0.0125 -0.5271 0.2292 17438TIP3 H113823 8.856 6.516 1.171 1.3370 -0.5530 -0.9691 17438TIP3 H213824 8.932 6.529 1.301 1.2126 0.3952 -0.9831 17439TIP3 OH213825 11.106 8.173 2.718 0.1965 0.2116 -0.0610 17439TIP3 H113826 11.142 8.243 2.772 0.5546 -0.4515 0.5820 17439TIP3 H213827 11.140 8.189 2.630 0.2234 0.8702 0.0664 17440TIP3 OH213828 2.010 2.398 3.441 -0.8267 -0.3718 -0.0176 17440TIP3 H113829 2.016 2.374 3.348 -0.9315 -0.5472 0.0191 17440TIP3 H213830 2.092 2.443 3.460 -0.9485 -0.0335 -0.2828 17441TIP3 OH213831 4.531 11.256 4.183 -0.2635 0.2033 0.1641 17441TIP3 H113832 4.576 11.311 4.119 -0.3372 -1.1422 -1.0883 17441TIP3 H213833 4.554 11.167 4.159 -0.9851 -0.3818 1.5090 17442TIP3 OH213834 5.623 6.446 10.518 -0.4437 -0.5281 0.1935 17442TIP3 H113835 5.708 6.422 10.555 -0.2222 -0.0945 -0.0295 17442TIP3 H213836 5.601 6.373 10.460 -1.0440 -1.4737 1.5568 17443TIP3 OH213837 9.452 0.300 8.885 -0.7098 -0.1722 -0.3092 17443TIP3 H113838 9.531 0.303 8.832 -1.2125 -1.5255 -1.1823 17443TIP3 H213839 9.413 0.388 8.875 -0.0251 0.0668 -0.9738 17444TIP3 OH213840 10.637 5.026 10.141 -0.1897 0.0344 0.4566 17444TIP3 H113841 10.670 5.051 10.227 0.6225 -1.2501 0.5424 17444TIP3 H213842 10.713 4.991 10.096 -0.3058 1.8003 -1.2640 17445TIP3 OH213843 6.578 3.641 2.253 0.3126 -0.1284 0.2598 17445TIP3 H113844 6.617 3.726 2.270 -2.6278 0.9069 2.7202 17445TIP3 H213845 6.521 3.655 2.178 -0.3476 0.1663 0.8083 17446TIP3 OH213846 5.644 3.370 9.488 -0.1581 -0.4519 -0.1755 17446TIP3 H113847 5.686 3.455 9.499 0.2375 -0.6959 0.2145 17446TIP3 H213848 5.628 3.339 9.577 -0.1759 -0.8449 -0.3120 17447TIP3 OH213849 9.852 4.091 3.307 0.1414 0.5235 0.5270 17447TIP3 H113850 9.791 4.162 3.325 -1.2468 -0.5996 0.4788 17447TIP3 H213851 9.846 4.035 3.385 -2.5869 -2.0812 -1.3103 17448TIP3 OH213852 11.797 1.372 9.037 0.5389 0.1739 0.0244 17448TIP3 H113853 11.855 1.310 8.992 -0.0693 -0.5949 0.2609 17448TIP3 H213854 11.732 1.316 9.080 0.2335 0.9670 0.6203 17449TIP3 OH213855 10.213 2.470 0.571 -0.1132 -0.2052 0.2153 17449TIP3 H113856 10.269 2.444 0.644 0.3026 -0.0713 -0.0518 17449TIP3 H213857 10.157 2.539 0.607 0.8537 0.6556 0.1176 17450TIP3 OH213858 3.095 0.550 2.381 -0.2286 0.3837 0.7795 17450TIP3 H113859 3.090 0.628 2.437 0.5227 1.5648 -0.7149 17450TIP3 H213860 3.160 0.573 2.314 -1.1267 -0.9379 -0.6007 17451TIP3 OH213861 5.780 9.776 1.549 -0.5944 -0.7601 0.1493 17451TIP3 H113862 5.816 9.790 1.461 -1.4268 -1.6555 -0.3545 17451TIP3 H213863 5.839 9.712 1.588 -0.2318 -0.3734 0.2481 17452TIP3 OH213864 8.164 8.203 10.212 -0.6403 0.3458 1.1215 17452TIP3 H113865 8.211 8.121 10.227 -0.1512 0.4872 0.4597 17452TIP3 H213866 8.213 8.245 10.141 -1.1018 1.0375 1.2024 17453TIP3 OH213867 8.282 8.219 1.074 -0.0761 -0.2865 0.4323 17453TIP3 H113868 8.282 8.232 1.168 -1.1327 0.1160 0.3891 17453TIP3 H213869 8.215 8.152 1.058 -1.0157 0.7627 -0.1576 17454TIP3 OH213870 7.371 10.544 9.193 0.0986 -0.2151 0.3152 17454TIP3 H113871 7.434 10.594 9.245 1.3450 -1.2850 -0.0991 17454TIP3 H213872 7.287 10.558 9.237 0.6713 0.9692 1.0923 17455TIP3 OH213873 11.315 1.716 9.802 0.0718 0.2644 0.1261 17455TIP3 H113874 11.292 1.765 9.722 0.0494 -0.5783 -0.3954 17455TIP3 H213875 11.327 1.626 9.772 4.1330 0.5499 0.3298 17456TIP3 OH213876 10.460 11.845 8.859 0.2331 0.2842 0.0021 17456TIP3 H113877 10.496 11.919 8.907 1.4284 -0.0254 -0.3892 17456TIP3 H213878 10.423 11.884 8.780 1.7769 0.3740 -0.7005 17457TIP3 OH213879 1.845 10.564 7.902 -0.0489 -0.3792 -0.0873 17457TIP3 H113880 1.819 10.643 7.854 0.2005 -0.6850 -0.7396 17457TIP3 H213881 1.880 10.597 7.985 -2.4326 0.0619 0.8352 17458TIP3 OH213882 5.658 10.047 7.467 0.1127 0.0361 -0.0732 17458TIP3 H113883 5.650 9.968 7.521 1.0704 -0.0820 -0.0770 17458TIP3 H213884 5.728 10.026 7.404 -0.3095 0.5286 -0.7201 17459TIP3 OH213885 5.525 0.035 9.365 0.2209 -0.2953 -0.3045 17459TIP3 H113886 5.611 0.005 9.334 0.6834 -0.6641 1.2428 17459TIP3 H213887 5.463 12.164 9.304 1.0902 -0.7830 -0.9151 17460TIP3 OH213888 9.403 1.783 7.690 0.0939 0.0062 -0.4440 17460TIP3 H113889 9.348 1.838 7.634 0.0260 0.2409 -0.1481 17460TIP3 H213890 9.435 1.842 7.757 1.0639 -0.0326 -0.8587 17461TIP3 OH213891 3.153 6.731 0.746 -0.4856 0.1193 0.6444 17461TIP3 H113892 3.085 6.711 0.682 2.9065 -0.6671 -3.0914 17461TIP3 H213893 3.165 6.648 0.794 -0.0549 -0.7311 -0.8793 17462TIP3 OH213894 6.486 1.772 2.795 0.2218 -0.2713 -0.4608 17462TIP3 H113895 6.480 1.868 2.798 0.1185 -0.2232 -1.6191 17462TIP3 H213896 6.457 1.743 2.882 -1.2230 0.6864 -0.5851 17463TIP3 OH213897 10.012 4.467 9.491 -0.2894 -0.0866 -0.4060 17463TIP3 H113898 10.059 4.525 9.430 -1.5589 1.5197 0.0575 17463TIP3 H213899 10.035 4.501 9.577 1.1149 -2.0452 0.0559 17464TIP3 OH213900 6.251 6.116 1.022 -0.1101 -0.2346 0.4070 17464TIP3 H113901 6.194 6.140 1.095 -2.4703 -0.7272 -1.1579 17464TIP3 H213902 6.202 6.142 0.944 1.0508 -2.2457 -1.0841 17465TIP3 OH213903 5.495 1.726 0.932 0.4239 -0.3786 0.0971 17465TIP3 H113904 5.584 1.692 0.921 0.5434 -0.0108 -0.0822 17465TIP3 H213905 5.445 1.683 0.863 0.5382 -0.3135 -0.0263 17466TIP3 OH213906 11.090 11.286 8.395 -0.0306 0.0673 -0.4090 17466TIP3 H113907 11.084 11.350 8.324 -0.7151 1.0504 0.5063 17466TIP3 H213908 11.119 11.337 8.471 -2.7963 -0.1810 0.9341 17467TIP3 OH213909 11.909 2.072 8.524 0.4641 0.5715 0.1373 17467TIP3 H113910 11.819 2.075 8.492 0.8343 1.0603 -0.9280 17467TIP3 H213911 11.906 2.018 8.602 -0.8832 1.2273 0.5608 17468TIP3 OH213912 10.061 3.185 10.357 -0.1183 0.0931 -0.1536 17468TIP3 H113913 10.039 3.146 10.441 -0.4584 -0.9291 -0.6985 17468TIP3 H213914 10.025 3.274 10.361 0.9724 0.5066 1.2393 17469TIP3 OH213915 4.634 3.375 10.546 -0.2683 0.0600 0.6623 17469TIP3 H113916 4.601 3.287 10.527 -0.9757 0.3042 0.7476 17469TIP3 H213917 4.555 3.429 10.556 0.1000 1.2558 -1.8807 17470TIP3 OH213918 7.613 4.006 2.887 -0.0212 -0.0098 0.4132 17470TIP3 H113919 7.539 4.066 2.895 1.7083 2.0889 1.7924 17470TIP3 H213920 7.572 3.919 2.882 -2.5862 1.1207 -0.2023 17471TIP3 OH213921 2.659 3.553 9.940 -0.2686 -0.4929 0.5200 17471TIP3 H113922 2.639 3.596 10.023 0.1278 0.8049 -0.0340 17471TIP3 H213923 2.730 3.605 9.903 0.3586 -1.7492 -0.1023 17472TIP3 OH213924 1.230 2.815 11.017 -0.3809 -0.0623 -0.2894 17472TIP3 H113925 1.175 2.871 10.963 0.1724 0.6808 -0.0885 17472TIP3 H213926 1.227 2.730 10.973 -1.9746 -0.1537 -0.0869 17473TIP3 OH213927 2.079 1.349 10.987 0.2654 0.1784 0.1419 17473TIP3 H113928 2.173 1.334 11.000 0.0285 -2.6437 -0.6214 17473TIP3 H213929 2.075 1.421 10.925 1.9784 -0.2415 -0.5190 17474TIP3 OH213930 7.997 10.874 0.554 0.1889 -0.1211 -0.6626 17474TIP3 H113931 8.016 10.897 0.463 -0.3735 0.3600 -0.6661 17474TIP3 H213932 7.949 10.791 0.548 1.0570 -0.6289 -0.7333 17475TIP3 OH213933 4.405 1.919 2.631 -0.6281 -0.1374 0.4664 17475TIP3 H113934 4.404 1.997 2.575 -0.9612 -0.4618 0.0128 17475TIP3 H213935 4.491 1.920 2.672 0.0856 -0.5206 -0.9404 17476TIP3 OH213936 4.006 11.614 1.710 0.1297 0.0155 -0.2772 17476TIP3 H113937 4.043 11.633 1.796 1.0892 -0.2103 -0.6336 17476TIP3 H213938 3.912 11.625 1.722 0.0644 -1.7178 1.2639 17477TIP3 OH213939 0.078 2.162 2.604 -0.0348 -0.0467 -0.5559 17477TIP3 H113940 0.064 2.082 2.654 -0.0507 0.0832 -0.3538 17477TIP3 H213941 0.105 2.227 2.669 -0.5189 0.2490 -0.6445 17478TIP3 OH213942 3.036 4.007 1.805 0.2368 0.2906 -0.2874 17478TIP3 H113943 3.047 4.053 1.888 -0.9814 0.5307 -0.2293 17478TIP3 H213944 2.980 3.932 1.827 0.3328 0.0644 -0.7989 17479TIP3 OH213945 9.402 3.858 0.139 0.3958 0.2630 0.6232 17479TIP3 H113946 9.473 3.819 0.190 -0.9473 -0.6131 1.9270 17479TIP3 H213947 9.345 3.898 0.205 -1.4276 -0.9434 -0.1509 17480TIP3 OH213948 5.938 3.466 1.692 -0.0626 0.5999 0.1395 17480TIP3 H113949 5.849 3.497 1.675 0.1124 0.7597 -0.5387 17480TIP3 H213950 5.933 3.371 1.683 -0.5905 0.4027 2.1757 17481TIP3 OH213951 10.270 4.201 0.882 0.0313 -0.2343 -0.4682 17481TIP3 H113952 10.273 4.156 0.798 0.7783 -1.1777 0.0396 17481TIP3 H213953 10.294 4.134 0.946 2.0646 1.0569 0.2412 17482TIP3 OH213954 9.835 7.816 9.088 0.0521 0.6199 0.8659 17482TIP3 H113955 9.761 7.852 9.040 0.9535 1.2086 -0.1355 17482TIP3 H213956 9.827 7.721 9.077 -0.1065 0.7192 0.0711 17483TIP3 OH213957 6.570 9.835 10.967 -0.3631 -0.1409 0.0345 17483TIP3 H113958 6.654 9.791 10.970 -0.1238 0.3787 1.1676 17483TIP3 H213959 6.527 9.799 10.889 0.3696 -1.3638 0.1717 17484TIP3 OH213960 1.214 2.053 2.853 -0.0808 0.1994 -0.2757 17484TIP3 H113961 1.185 1.993 2.785 -2.7591 0.5308 0.4605 17484TIP3 H213962 1.137 2.106 2.872 1.0059 1.0776 1.9881 17485TIP3 OH213963 10.245 1.759 8.330 -0.4148 -0.5233 -0.4587 17485TIP3 H113964 10.213 1.687 8.276 0.5101 -1.6439 0.4260 17485TIP3 H213965 10.270 1.827 8.267 -3.0443 -0.1609 -1.2294 17486TIP3 OH213966 9.851 0.996 9.502 -0.1922 0.1591 0.8937 17486TIP3 H113967 9.831 0.916 9.551 -2.0970 -1.2862 -1.8939 17486TIP3 H213968 9.941 1.017 9.525 0.3774 -2.7776 1.7865 17487TIP3 OH213969 6.786 10.764 8.884 -0.0114 0.0941 -0.3561 17487TIP3 H113970 6.834 10.764 8.966 0.9245 0.0664 -0.8879 17487TIP3 H213971 6.821 10.689 8.836 0.3660 0.8489 -1.2956 17488TIP3 OH213972 0.346 9.791 9.584 0.1405 -0.4047 0.5492 17488TIP3 H113973 0.253 9.771 9.580 -0.0027 0.3718 -0.3829 17488TIP3 H213974 0.390 9.713 9.550 -0.1179 -0.9831 1.4916 17489TIP3 OH213975 4.232 3.927 9.421 -0.2642 1.1437 0.5781 17489TIP3 H113976 4.140 3.925 9.446 -0.5850 2.2308 -0.4210 17489TIP3 H213977 4.278 3.958 9.500 -1.0758 3.1315 0.3134 17490TIP3 OH213978 5.449 5.415 0.400 -0.0396 -0.7751 -0.1945 17490TIP3 H113979 5.454 5.368 0.483 0.9926 1.9517 1.4164 17490TIP3 H213980 5.537 5.406 0.362 -0.3670 -1.5995 -0.7904 17491TIP3 OH213981 4.109 9.734 2.708 -0.0362 1.0316 -0.1010 17491TIP3 H113982 4.064 9.780 2.779 -0.4227 -1.0187 1.0395 17491TIP3 H213983 4.189 9.700 2.748 -1.1419 -1.7439 -0.0486 17492TIP3 OH213984 2.783 10.673 2.875 -0.4304 -0.3761 -0.1226 17492TIP3 H113985 2.817 10.665 2.964 -0.1982 -0.2393 -0.1975 17492TIP3 H213986 2.855 10.646 2.818 -0.5250 -0.3159 -0.2735 17493TIP3 OH213987 9.946 7.423 1.559 -0.5051 -0.0295 0.2328 17493TIP3 H113988 9.887 7.484 1.515 -1.1681 -0.7046 0.1648 17493TIP3 H213989 9.978 7.366 1.489 0.6449 0.6386 0.1817 17494TIP3 OH213990 12.063 10.187 2.571 0.5139 0.4702 0.1694 17494TIP3 H113991 12.040 10.273 2.537 0.6046 0.9426 1.2611 17494TIP3 H213992 12.159 10.190 2.580 0.3892 0.8414 1.6678 17495TIP3 OH213993 4.092 1.363 0.417 -0.7926 -0.0954 0.3115 17495TIP3 H113994 4.135 1.281 0.442 -0.3898 0.8400 3.1250 17495TIP3 H213995 4.011 1.336 0.374 0.5280 -1.9233 -1.1875 17496TIP3 OH213996 6.668 1.265 4.395 0.2601 -0.0672 0.0849 17496TIP3 H113997 6.600 1.198 4.397 1.0156 -0.8513 0.6869 17496TIP3 H213998 6.735 1.230 4.336 0.8349 -0.0503 0.7022 17497TIP3 OH213999 2.521 11.852 2.489 0.1129 0.1711 -0.1158 17497TIP3 H114000 2.433 11.889 2.486 -0.9773 -2.0269 1.7087 17497TIP3 H214001 2.510 11.761 2.464 1.8579 -0.1753 0.2528 17498TIP3 OH214002 6.898 7.754 2.450 0.3678 -0.0848 -0.4373 17498TIP3 H114003 6.808 7.778 2.475 0.0893 0.6784 -2.0379 17498TIP3 H214004 6.948 7.764 2.531 -1.1338 -1.4443 0.7373 17499TIP3 OH214005 9.979 10.320 10.024 -0.2677 0.3689 -0.0557 17499TIP3 H114006 10.037 10.384 10.065 0.4480 0.0658 -0.5577 17499TIP3 H214007 10.017 10.307 9.937 -0.5830 -0.5063 -0.0685 17500TIP3 OH214008 10.976 3.455 1.512 -0.1437 -0.4383 -0.4448 17500TIP3 H114009 11.054 3.485 1.464 -0.7491 -0.4853 -1.4964 17500TIP3 H214010 10.958 3.368 1.475 0.1386 -1.0471 0.8112 17501TIP3 OH214011 3.156 7.219 4.466 0.0604 0.0672 -0.5244 17501TIP3 H114012 3.144 7.219 4.371 -1.7354 0.6109 -0.3271 17501TIP3 H214013 3.241 7.177 4.479 -0.1848 -1.0953 -2.2995 17502TIP3 OH214014 11.165 10.130 0.299 -0.3956 0.1047 -0.4413 17502TIP3 H114015 11.078 10.169 0.302 0.9952 3.4759 -0.3544 17502TIP3 H214016 11.189 10.115 0.390 -0.5789 -0.1656 -0.4352 17503TIP3 OH214017 4.007 10.351 0.269 0.7768 0.4045 -0.2712 17503TIP3 H114018 4.100 10.329 0.267 0.7718 0.0235 1.5560 17503TIP3 H214019 3.963 10.266 0.266 0.5274 0.5423 -0.4352 17504TIP3 OH214020 0.766 2.469 3.850 0.5601 0.3517 0.3367 17504TIP3 H114021 0.698 2.402 3.864 -0.7755 1.6495 0.3358 17504TIP3 H214022 0.820 2.465 3.928 0.9219 -1.1669 0.0530 17505TIP3 OH214023 4.802 1.991 7.418 0.3493 -0.0454 0.0220 17505TIP3 H114024 4.772 1.934 7.347 0.0385 -0.3821 0.4124 17505TIP3 H214025 4.892 2.012 7.396 -0.2372 1.2176 -1.3344 17506TIP3 OH214026 6.173 3.468 0.224 0.5874 -0.0618 -0.5656 17506TIP3 H114027 6.154 3.561 0.237 -0.6566 -0.3427 -0.2361 17506TIP3 H214028 6.099 3.436 0.172 -0.0191 -1.2852 0.9879 17507TIP3 OH214029 2.834 7.405 9.490 -0.2130 -0.0515 -0.2258 17507TIP3 H114030 2.883 7.350 9.551 -1.0278 0.2349 0.7136 17507TIP3 H214031 2.864 7.494 9.509 -1.0502 0.1236 0.3388 17508TIP3 OH214032 11.694 7.652 0.687 0.2868 0.9137 0.3513 17508TIP3 H114033 11.651 7.736 0.675 -1.1545 0.3794 1.4754 17508TIP3 H214034 11.743 7.638 0.607 -0.0285 2.4916 -0.1408 17509TIP3 OH214035 1.012 4.159 9.460 -0.6356 0.4905 -0.5431 17509TIP3 H114036 1.033 4.083 9.405 -1.2375 0.8965 -1.3452 17509TIP3 H214037 1.093 4.210 9.462 -0.4394 0.1837 -0.5778 17510TIP3 OH214038 11.180 10.963 8.888 0.2119 -0.8451 0.4637 17510TIP3 H114039 11.267 10.947 8.852 0.7345 -1.3801 1.8885 17510TIP3 H214040 11.196 10.997 8.977 -1.0222 -1.4551 0.9459 17511TIP3 OH214041 3.858 1.194 0.439 0.2954 0.4033 0.2724 17511TIP3 H114042 3.866 1.185 0.344 0.7785 2.6285 0.0409 17511TIP3 H214043 3.916 1.126 0.474 -0.0065 -0.5585 -0.9874 17512TIP3 OH214044 1.144 2.934 6.869 0.1367 0.7108 -0.1355 17512TIP3 H114045 1.126 3.015 6.916 0.5966 -0.6414 2.6174 17512TIP3 H214046 1.238 2.919 6.882 0.4281 0.5477 -2.0816 17513TIP3 OH214047 8.289 10.158 2.315 -0.2475 0.4624 0.0150 17513TIP3 H114048 8.355 10.197 2.258 0.5484 -0.4458 0.2851 17513TIP3 H214049 8.281 10.219 2.388 1.5741 -0.2006 0.8397 17514TIP3 OH214050 10.651 2.749 2.425 -0.4096 0.5901 0.0267 17514TIP3 H114051 10.641 2.812 2.354 4.2537 -2.3681 -4.0147 17514TIP3 H214052 10.615 2.667 2.390 0.0444 -0.5162 1.9798 17515TIP3 OH214053 6.040 1.375 8.822 0.5907 -0.0728 0.4908 17515TIP3 H114054 6.002 1.370 8.735 1.3521 -0.9535 0.1966 17515TIP3 H214055 6.065 1.467 8.832 -2.1548 0.7128 0.9618 17516TIP3 OH214056 10.494 2.896 8.736 0.2148 0.5075 0.2169 17516TIP3 H114057 10.471 2.868 8.825 1.7941 2.3118 1.2939 17516TIP3 H214058 10.563 2.962 8.749 -0.8673 2.2928 -2.2479 17517TIP3 OH214059 10.782 6.936 8.817 -0.2867 -0.4769 -0.0039 17517TIP3 H114060 10.862 6.883 8.807 0.2183 0.0726 0.9565 17517TIP3 H214061 10.756 6.922 8.908 -0.5384 0.3786 0.0570 17518TIP3 OH214062 8.181 10.396 7.595 -0.0730 -0.3615 0.1914 17518TIP3 H114063 8.150 10.481 7.626 -1.7883 -1.4381 1.5787 17518TIP3 H214064 8.254 10.417 7.536 -1.3688 2.1347 -0.6553 17519TIP3 OH214065 5.650 2.233 2.466 0.5486 0.1730 -0.5692 17519TIP3 H114066 5.744 2.229 2.451 0.5067 0.5358 -0.9351 17519TIP3 H214067 5.612 2.246 2.380 0.2513 1.3583 -0.2786 17520TIP3 OH214068 7.430 0.844 10.955 0.1290 0.5678 -0.3663 17520TIP3 H114069 7.513 0.802 10.934 -0.0364 -2.2823 3.5381 17520TIP3 H214070 7.363 0.779 10.934 -0.7261 1.1676 0.3797 17521TIP3 OH214071 11.786 2.917 1.289 0.0311 -0.0680 0.5662 17521TIP3 H114072 11.725 2.991 1.298 0.7607 0.6437 -0.1930 17521TIP3 H214073 11.746 2.862 1.222 -0.8607 -0.7432 1.6141 17522TIP3 OH214074 3.920 2.881 3.116 0.3823 -0.2400 -0.3416 17522TIP3 H114075 4.016 2.874 3.111 0.4842 -0.8967 1.6372 17522TIP3 H214076 3.905 2.971 3.145 0.3876 -0.0621 -0.8907 17523TIP3 OH214077 0.560 2.782 8.857 -0.1454 -0.2960 0.3396 17523TIP3 H114078 0.531 2.845 8.791 1.6835 0.9669 0.6432 17523TIP3 H214079 0.553 2.830 8.940 2.7175 0.2120 0.4279 17524TIP3 OH214080 8.924 1.264 1.707 0.0308 0.0963 0.5917 17524TIP3 H114081 8.987 1.217 1.652 -1.3682 0.9338 -1.9063 17524TIP3 H214082 8.932 1.224 1.793 2.6876 -0.9950 -0.0693 17525TIP3 OH214083 5.924 7.170 9.183 0.3750 -0.5721 0.0429 17525TIP3 H114084 5.861 7.146 9.251 -2.9527 -3.0773 -3.4922 17525TIP3 H214085 5.917 7.265 9.177 -1.8104 -0.6010 0.9834 17526TIP3 OH214086 2.479 3.937 0.261 0.3139 0.2091 -0.2838 17526TIP3 H114087 2.547 3.994 0.226 -0.7415 2.0990 0.5763 17526TIP3 H214088 2.505 3.923 0.352 -0.9056 1.8432 0.3775 17527TIP3 OH214089 4.089 8.063 7.460 0.3922 0.3726 0.0435 17527TIP3 H114090 4.049 8.051 7.374 0.4885 1.1276 -0.1151 17527TIP3 H214091 4.176 8.025 7.451 0.2026 -0.0513 -0.0210 17528TIP3 OH214092 6.172 8.043 3.414 -0.5814 -0.0049 -0.5364 17528TIP3 H114093 6.150 7.992 3.336 0.9722 -0.6497 -0.5980 17528TIP3 H214094 6.149 7.985 3.487 -1.7243 0.4678 -0.5041 17529TIP3 OH214095 5.613 4.946 8.391 -0.3751 -0.9065 -0.1235 17529TIP3 H114096 5.563 5.025 8.413 0.7497 -0.3618 0.5288 17529TIP3 H214097 5.614 4.896 8.472 -1.3486 -1.7649 -0.6171 17530TIP3 OH214098 9.870 6.946 10.937 0.0911 -0.3688 -0.3512 17530TIP3 H114099 9.802 7.008 10.909 0.1916 -0.5835 -1.0994 17530TIP3 H214100 9.919 6.927 10.857 0.0396 -1.4377 -0.1369 17531TIP3 OH214101 12.025 10.266 10.342 -0.3298 0.2307 -0.0211 17531TIP3 H114102 12.021 10.172 10.323 -0.4042 0.4329 -1.0487 17531TIP3 H214103 12.038 10.270 10.437 2.1479 -0.8755 -0.2333 17532TIP3 OH214104 12.057 12.136 10.924 -0.1595 0.0853 -0.1184 17532TIP3 H114105 12.071 0.033 10.855 0.3128 0.8689 0.6969 17532TIP3 H214106 11.989 12.079 10.889 -1.4469 1.7168 -0.3942 17533TIP3 OH214107 10.179 1.640 8.885 0.0183 0.7036 0.2862 17533TIP3 H114108 10.166 1.669 8.794 1.4239 0.1156 -0.1349 17533TIP3 H214109 10.257 1.689 8.914 -0.0796 0.4503 0.9797 17534TIP3 OH214110 3.892 8.455 8.282 -0.1097 -0.5272 -1.0815 17534TIP3 H114111 3.830 8.382 8.278 -0.9843 0.1328 -0.0565 17534TIP3 H214112 3.837 8.533 8.282 0.5688 0.0598 1.7041 17535TIP3 OH214113 10.195 1.278 2.966 0.7430 -0.0738 -0.1795 17535TIP3 H114114 10.192 1.199 2.912 -2.6448 0.0276 -0.3789 17535TIP3 H214115 10.256 1.257 3.036 1.0643 -2.3030 -1.0414 17536TIP3 OH214116 1.557 3.610 0.461 -0.1638 -0.1796 -0.0492 17536TIP3 H114117 1.507 3.635 0.383 1.6995 -0.5293 -1.4275 17536TIP3 H214118 1.599 3.528 0.437 0.3919 -0.3359 1.3696 17537TIP3 OH214119 9.930 0.616 2.780 0.0119 0.4358 -0.5906 17537TIP3 H114120 9.883 0.682 2.831 1.3456 0.9438 0.0225 17537TIP3 H214121 9.897 0.627 2.691 -1.0858 0.7037 -0.1687 17538TIP3 OH214122 5.189 5.995 1.978 -0.2052 0.5614 0.3477 17538TIP3 H114123 5.185 5.906 2.013 -0.4864 -0.0714 -1.2083 17538TIP3 H214124 5.219 5.984 1.887 0.0673 2.0796 0.2290 17539TIP3 OH214125 0.305 2.921 11.016 -0.0778 0.1618 0.1249 17539TIP3 H114126 0.326 2.852 10.954 0.3150 0.0477 0.3850 17539TIP3 H214127 0.383 2.976 11.019 -0.6963 1.1491 -0.7635 17540TIP3 OH214128 7.243 10.634 0.804 0.4222 0.4075 0.6969 17540TIP3 H114129 7.226 10.590 0.720 0.6643 -0.5219 1.1194 17540TIP3 H214130 7.170 10.694 0.815 -0.0492 -0.0630 0.2027 17541TIP3 OH214131 0.024 7.549 2.777 0.2137 0.4381 -0.1784 17541TIP3 H114132 0.091 7.583 2.835 -0.7765 1.6921 0.2660 17541TIP3 H214133 12.137 7.494 2.833 0.7981 -0.5317 -0.5266 17542TIP3 OH214134 5.385 3.474 10.764 0.3829 0.4610 -0.0794 17542TIP3 H114135 5.481 3.469 10.756 0.2641 0.1326 -1.4891 17542TIP3 H214136 5.357 3.524 10.687 -0.4563 2.1888 1.2787 17543TIP3 OH214137 5.568 7.940 10.411 0.2730 -0.1414 0.2650 17543TIP3 H114138 5.622 8.002 10.460 0.3097 -0.0309 0.0867 17543TIP3 H214139 5.527 7.886 10.478 1.8569 -1.2958 0.3470 17544TIP3 OH214140 2.412 4.470 8.450 -0.3829 0.1932 0.7762 17544TIP3 H114141 2.399 4.401 8.515 -1.7082 -0.1324 0.2021 17544TIP3 H214142 2.412 4.551 8.500 2.6429 -0.2447 1.6485 17545TIP3 OH214143 0.852 0.435 10.186 -0.5304 0.0576 -0.2881 17545TIP3 H114144 0.931 0.453 10.236 -0.1568 2.1383 -1.5308 17545TIP3 H214145 0.782 0.480 10.234 -0.2302 1.7470 -1.3578 17546TIP3 OH214146 2.327 6.415 1.595 -0.1917 -0.5820 0.4373 17546TIP3 H114147 2.270 6.471 1.543 0.1261 0.1727 0.8805 17546TIP3 H214148 2.405 6.468 1.611 0.9748 -1.8433 -0.7799 17547TIP3 OH214149 1.002 0.526 0.407 0.5967 0.1369 0.1315 17547TIP3 H114150 0.942 0.472 0.356 0.0008 0.3850 0.5593 17547TIP3 H214151 1.042 0.465 0.469 0.6111 0.0117 -0.0004 17548TIP3 OH214152 7.826 2.332 2.762 -0.3945 0.3139 0.2353 17548TIP3 H114153 7.799 2.283 2.840 -0.0764 -0.7251 -0.2892 17548TIP3 H214154 7.900 2.385 2.793 0.7534 -1.2434 0.3370 17549TIP3 OH214155 4.066 11.007 8.824 -0.5840 0.3365 -0.3940 17549TIP3 H114156 4.023 11.038 8.744 0.7419 3.6682 0.0009 17549TIP3 H214157 4.155 10.986 8.797 -0.4415 0.4213 -0.0063 17550TIP3 OH214158 8.544 4.103 4.013 -0.3840 -0.0748 0.6999 17550TIP3 H114159 8.486 4.176 4.034 0.2418 1.0293 -1.1353 17550TIP3 H214160 8.597 4.091 4.092 0.3425 2.3056 0.6711 17551TIP3 OH214161 2.831 0.135 9.545 0.2659 -0.0303 0.3615 17551TIP3 H114162 2.753 0.171 9.587 0.1982 -0.2196 0.3997 17551TIP3 H214163 2.828 0.042 9.566 0.3727 -0.0796 0.1598 17552TIP3 OH214164 3.740 11.937 9.458 -0.3158 0.3371 0.1285 17552TIP3 H114165 3.741 11.975 9.546 0.7071 -1.7980 1.1003 17552TIP3 H214166 3.793 11.997 9.405 0.0330 1.0374 1.2432 17553TIP3 OH214167 11.798 5.545 7.526 0.1969 -0.2048 0.0841 17553TIP3 H114168 11.741 5.566 7.453 -1.5797 -1.7828 0.9270 17553TIP3 H214169 11.748 5.572 7.604 0.8587 -1.0598 0.8235 17554TIP3 OH214170 2.371 7.852 1.016 0.0851 0.0562 0.4760 17554TIP3 H114171 2.443 7.863 1.078 0.5788 0.9834 -0.2224 17554TIP3 H214172 2.383 7.765 0.980 -0.2869 -0.5485 1.7652 17555TIP3 OH214173 9.700 8.500 9.105 -0.7827 0.5190 0.0573 17555TIP3 H114174 9.609 8.523 9.122 -0.8254 0.3441 0.0705 17555TIP3 H214175 9.744 8.584 9.091 -1.1498 0.5521 -0.9768 17556TIP3 OH214176 3.470 5.027 3.429 -0.2172 -0.6128 0.1450 17556TIP3 H114177 3.506 5.036 3.517 -0.5353 0.0603 0.2096 17556TIP3 H214178 3.435 4.938 3.426 0.3515 -0.8486 0.4885 17557TIP3 OH214179 10.662 3.638 10.838 0.3160 -0.3466 -0.1843 17557TIP3 H114180 10.663 3.733 10.829 -0.9355 -0.2452 0.4843 17557TIP3 H214181 10.741 3.617 10.887 0.1698 0.4429 0.3987 17558TIP3 OH214182 6.328 7.554 1.697 0.0614 0.3767 0.3635 17558TIP3 H114183 6.332 7.529 1.790 1.0759 1.0511 0.5206 17558TIP3 H214184 6.317 7.471 1.651 1.0466 -0.1363 1.0120 17559TIP3 OH214185 8.679 9.934 8.750 -0.4748 -0.2021 -0.4581 17559TIP3 H114186 8.756 9.899 8.794 -0.4541 0.6585 0.2167 17559TIP3 H214187 8.708 10.018 8.715 -1.0377 0.0040 -0.4293 17560TIP3 OH214188 6.180 6.291 8.969 -0.2919 0.2795 -0.2311 17560TIP3 H114189 6.246 6.357 8.984 -2.5010 2.3663 0.9994 17560TIP3 H214190 6.163 6.253 9.055 -0.6773 -0.2568 -0.5337 17561TIP3 OH214191 9.691 0.679 10.112 0.2854 0.7495 0.0631 17561TIP3 H114192 9.664 0.682 10.020 0.9602 0.9967 -0.1351 17561TIP3 H214193 9.670 0.591 10.141 0.0504 0.6763 -0.3249 17562TIP3 OH214194 9.920 11.542 3.010 0.5709 -0.2259 0.6592 17562TIP3 H114195 9.977 11.524 3.085 2.7094 3.9683 0.3506 17562TIP3 H214196 9.836 11.566 3.048 0.2906 -2.2035 1.3892 17563TIP3 OH214197 7.961 6.493 10.535 -0.8333 0.0145 -0.8487 17563TIP3 H114198 7.945 6.485 10.440 -0.6273 1.7524 -1.0609 17563TIP3 H214199 8.021 6.566 10.543 0.6562 -1.2924 0.5342 17564TIP3 OH214200 11.897 5.134 2.693 0.4993 -0.1469 0.2074 17564TIP3 H114201 11.891 5.127 2.598 0.8337 0.8296 0.1011 17564TIP3 H214202 11.990 5.121 2.713 0.2194 -1.8557 0.5645 17565TIP3 OH214203 4.237 2.894 0.710 -0.1656 -0.5359 -0.4987 17565TIP3 H114204 4.296 2.874 0.638 0.9177 1.6155 -0.2774 17565TIP3 H214205 4.242 2.989 0.721 -1.0541 -0.6654 1.7724 17566TIP3 OH214206 3.174 9.662 0.474 0.1391 0.1418 -0.6064 17566TIP3 H114207 3.258 9.630 0.440 0.3238 -0.8885 0.7273 17566TIP3 H214208 3.114 9.588 0.460 -0.2004 0.3608 -0.2964 17567TIP3 OH214209 4.795 10.018 10.783 -0.3531 -0.5928 -0.1524 17567TIP3 H114210 4.842 10.099 10.763 -0.9661 -0.0596 0.4935 17567TIP3 H214211 4.849 9.974 10.849 0.2401 -0.9715 -0.8802 17568TIP3 OH214212 11.806 7.822 10.736 -0.3742 0.7339 -0.1112 17568TIP3 H114213 11.711 7.814 10.741 -0.4002 0.1723 -1.2197 17568TIP3 H214214 11.839 7.737 10.768 -0.2220 1.0461 0.5922 17569TIP3 OH214215 3.067 7.074 4.174 0.5752 0.2481 0.1968 17569TIP3 H114216 3.029 7.011 4.113 1.1266 0.0718 0.0231 17569TIP3 H214217 3.006 7.076 4.248 -0.5127 1.0550 -0.6927 17570TIP3 OH214218 6.078 4.661 0.029 -0.5577 0.0008 0.6241 17570TIP3 H114219 6.170 4.660 0.054 -0.0039 1.2664 -1.1699 17570TIP3 H214220 6.048 4.749 0.051 -0.7550 0.2694 -0.6190 17571TIP3 OH214221 2.071 8.359 7.627 0.8788 -0.7700 -0.0069 17571TIP3 H114222 2.164 8.336 7.618 0.5093 -1.5541 -2.8469 17571TIP3 H214223 2.025 8.283 7.591 -0.8991 -0.3110 1.1844 17572TIP3 OH214224 9.369 3.779 8.346 -0.2189 0.3506 0.1353 17572TIP3 H114225 9.320 3.823 8.416 -1.3421 -0.4308 -0.1243 17572TIP3 H214226 9.396 3.696 8.385 -0.8276 -0.0779 -0.3448 17573TIP3 OH214227 2.689 1.833 11.023 0.6418 0.6925 0.1241 17573TIP3 H114228 2.656 1.766 10.963 0.3595 -1.1369 2.1856 17573TIP3 H214229 2.616 1.893 11.034 -1.1558 -1.6484 2.2728 17574TIP3 OH214230 0.418 6.879 3.229 0.3951 -0.0470 0.3268 17574TIP3 H114231 0.459 6.945 3.173 0.2342 -1.0880 -1.1116 17574TIP3 H214232 0.372 6.928 3.296 0.8582 1.2685 -0.2833 17575TIP3 OH214233 5.452 5.410 2.677 0.9482 -0.2405 -0.0594 17575TIP3 H114234 5.362 5.376 2.677 0.4038 1.1109 0.1466 17575TIP3 H214235 5.506 5.337 2.707 0.0366 -1.3466 -0.9949 17576TIP3 OH214236 0.739 3.876 7.822 0.4407 0.2360 0.2267 17576TIP3 H114237 0.723 3.854 7.730 0.0815 1.0963 0.0682 17576TIP3 H214238 0.780 3.798 7.859 1.4573 0.2091 -0.8875 17577TIP3 OH214239 10.684 9.680 1.236 0.5241 -0.2734 0.7801 17577TIP3 H114240 10.677 9.716 1.148 1.1623 0.5682 1.0656 17577TIP3 H214241 10.658 9.588 1.226 -2.4426 0.5146 0.2828 17578TIP3 OH214242 4.419 10.379 7.845 0.7215 -0.0986 -0.1886 17578TIP3 H114243 4.451 10.452 7.898 0.0750 0.4952 -0.6028 17578TIP3 H214244 4.462 10.302 7.882 0.7697 0.3830 0.7942 17579TIP3 OH214245 1.371 0.647 0.397 -0.2864 -0.1195 -0.5551 17579TIP3 H114246 1.422 0.707 0.342 -1.2809 -0.3515 -1.7949 17579TIP3 H214247 1.370 0.565 0.347 2.7078 -1.9135 1.9819 17580TIP3 OH214248 3.571 3.974 3.178 0.1190 0.0505 0.3231 17580TIP3 H114249 3.663 3.966 3.205 0.5030 -1.0538 -1.2371 17580TIP3 H214250 3.528 3.896 3.214 0.2607 -0.5249 -0.7294 17581TIP3 OH214251 1.149 2.413 6.856 0.2186 0.0260 0.4828 17581TIP3 H114252 1.157 2.499 6.896 -0.9329 0.0896 0.6139 17581TIP3 H214253 1.056 2.404 6.836 0.4459 -0.8594 -0.2705 17582TIP3 OH214254 1.885 7.075 10.898 -0.4238 -0.1420 0.1847 17582TIP3 H114255 1.854 7.071 10.988 0.1309 -1.7113 0.3286 17582TIP3 H214256 1.943 7.151 10.896 -0.4078 -0.1229 1.1626 17583TIP3 OH214257 9.807 12.027 1.840 -0.4524 0.0134 0.6904 17583TIP3 H114258 9.825 11.997 1.751 -0.6177 -2.0214 1.3154 17583TIP3 H214259 9.884 12.079 1.863 0.4783 -1.0204 0.0448 17584TIP3 OH214260 10.104 4.281 10.090 0.1537 -0.5132 -0.1233 17584TIP3 H114261 10.070 4.268 10.002 0.0772 0.0695 -0.1851 17584TIP3 H214262 10.033 4.251 10.148 -0.5197 0.7392 -0.2497 17585TIP3 OH214263 11.743 3.820 2.727 0.2994 -0.2254 -0.0882 17585TIP3 H114264 11.673 3.859 2.674 0.4902 -1.4235 -1.2643 17585TIP3 H214265 11.746 3.876 2.805 -2.6345 -0.6650 0.4840 17586TIP3 OH214266 8.825 1.037 8.799 1.0025 -0.4397 0.4198 17586TIP3 H114267 8.885 1.034 8.873 0.8801 0.8285 0.5995 17586TIP3 H214268 8.752 1.091 8.830 1.5176 1.1664 -1.0074 17587TIP3 OH214269 7.115 6.730 9.555 0.1072 0.0215 -0.4056 17587TIP3 H114270 7.089 6.673 9.483 0.1978 0.8133 -1.0782 17587TIP3 H214271 7.101 6.818 9.522 0.5938 0.4045 0.3800 17588TIP3 OH214272 7.436 9.149 1.808 0.1367 -0.3588 0.5385 17588TIP3 H114273 7.367 9.162 1.742 -0.4575 -0.4026 1.1386 17588TIP3 H214274 7.487 9.075 1.775 -1.3999 -1.7472 1.1074 17589TIP3 OH214275 4.094 1.269 1.750 0.0282 0.2289 0.4498 17589TIP3 H114276 4.089 1.365 1.756 -1.4240 0.1141 1.6675 17589TIP3 H214277 4.008 1.242 1.720 0.8709 -0.6551 -1.3013 17590TIP3 OH214278 11.499 4.507 1.760 0.1359 0.5779 0.0460 17590TIP3 H114279 11.570 4.444 1.774 0.1329 0.8884 1.6913 17590TIP3 H214280 11.480 4.502 1.666 0.0513 -1.9669 0.1355 17591TIP3 OH214281 2.512 7.741 7.158 0.1696 -0.0938 -0.3826 17591TIP3 H114282 2.597 7.725 7.119 0.3180 0.1950 -0.1805 17591TIP3 H214283 2.493 7.833 7.140 0.0761 -0.0544 -0.0948 17592TIP3 OH214284 0.457 4.952 8.333 -0.4140 0.5311 0.3888 17592TIP3 H114285 0.376 4.964 8.382 -2.0291 0.9813 -2.2015 17592TIP3 H214286 0.526 4.981 8.393 -1.9697 -0.9397 3.1171 17593TIP3 OH214287 9.087 4.856 0.924 0.0073 0.1342 -0.2096 17593TIP3 H114288 9.121 4.882 1.009 4.2245 -1.5882 -1.1039 17593TIP3 H214289 9.072 4.762 0.932 1.3555 -0.2316 -1.5264 17594TIP3 OH214290 6.325 1.939 1.571 -0.6690 0.6702 0.0596 17594TIP3 H114291 6.374 1.924 1.652 1.2424 -2.4884 -1.4991 17594TIP3 H214292 6.379 2.001 1.522 -0.5624 0.6931 0.2036 17595TIP3 OH214293 4.357 11.301 8.664 0.2634 0.2501 -0.0997 17595TIP3 H114294 4.272 11.323 8.702 0.3046 2.0827 -0.9536 17595TIP3 H214295 4.364 11.206 8.674 -0.9885 0.3051 1.7804 17596TIP3 OH214296 4.276 0.542 0.398 0.1741 0.3093 0.1531 17596TIP3 H114297 4.294 0.561 0.490 2.1418 1.6662 -0.4580 17596TIP3 H214298 4.349 0.580 0.351 0.3114 -2.1690 -1.8432 17597TIP3 OH214299 8.167 11.062 2.853 0.0446 -0.2159 -0.1223 17597TIP3 H114300 8.242 11.121 2.853 -0.0734 -0.0671 -0.2150 17597TIP3 H214301 8.093 11.116 2.882 0.6242 -1.2099 3.7244 17598TIP3 OH214302 7.246 9.374 8.605 -0.0172 0.6120 -0.0685 17598TIP3 H114303 7.284 9.296 8.563 -3.7323 -1.2540 -0.4044 17598TIP3 H214304 7.232 9.347 8.696 -1.5447 0.7627 -0.2432 17599TIP3 OH214305 0.644 3.369 2.160 -0.3082 0.9409 -0.8288 17599TIP3 H114306 0.658 3.349 2.253 2.4742 1.2511 -1.1033 17599TIP3 H214307 0.715 3.324 2.115 -0.6645 2.1011 -2.6412 17600TIP3 OH214308 9.662 3.043 0.754 -0.5197 -1.0476 -0.3177 17600TIP3 H114309 9.704 2.992 0.685 0.0037 -1.9679 0.6405 17600TIP3 H214310 9.676 3.134 0.730 1.3792 -1.3395 -0.4283 17601TIP3 OH214311 0.579 6.402 10.978 0.0438 0.2815 -0.0672 17601TIP3 H114312 0.612 6.377 11.065 1.1255 4.3524 0.9066 17601TIP3 H214313 0.485 6.412 10.990 0.1215 0.3273 0.5365 17602TIP3 OH214314 7.978 8.972 0.037 0.1485 -0.7534 0.2031 17602TIP3 H114315 8.039 9.008 11.040 -0.2885 -0.4004 -0.0227 17602TIP3 H214316 7.977 9.037 0.107 0.7476 -1.2134 0.6527 17603TIP3 OH214317 3.029 3.578 11.011 -0.5321 0.4321 -0.0246 17603TIP3 H114318 3.021 3.490 11.047 1.1797 0.0639 -0.4434 17603TIP3 H214319 2.970 3.631 11.064 -1.4046 -0.9124 0.3972 17604TIP3 OH214320 0.509 9.141 11.051 0.6420 0.3267 0.8957 17604TIP3 H114321 0.425 9.113 0.020 -0.0393 1.5585 0.3527 17604TIP3 H214322 0.493 9.146 10.957 0.8982 1.8743 0.9028 17605TIP3 OH214323 9.490 5.524 9.659 0.2345 -0.0715 -0.6101 17605TIP3 H114324 9.574 5.502 9.699 0.3274 -0.7861 -1.1877 17605TIP3 H214325 9.484 5.619 9.668 -0.0248 -0.2534 1.6271 17606TIP3 OH214326 7.702 10.064 1.873 0.4249 0.4561 -0.3446 17606TIP3 H114327 7.782 10.020 1.845 1.9073 2.7868 -0.0731 17606TIP3 H214328 7.680 10.123 1.801 -0.4102 0.6515 0.0544 17607TIP3 OH214329 1.039 11.629 2.974 -0.4450 0.5065 -0.3615 17607TIP3 H114330 1.069 11.609 3.062 -1.5979 -0.0787 -0.0862 17607TIP3 H214331 1.039 11.545 2.929 -2.2726 0.3449 -0.1449 17608TIP3 OH214332 2.860 5.843 8.957 -0.0661 -0.3694 0.3520 17608TIP3 H114333 2.777 5.873 8.993 1.2659 2.6695 1.2527 17608TIP3 H214334 2.925 5.901 8.997 2.3027 -1.5303 -1.5866 17609TIP3 OH214335 12.000 1.856 0.392 -0.2185 0.6696 -0.0729 17609TIP3 H114336 11.921 1.829 0.344 0.2364 0.7366 -0.8725 17609TIP3 H214337 11.997 1.952 0.392 1.2187 0.7878 -2.4901 17610TIP3 OH214338 7.241 11.123 3.721 -0.0141 -1.2222 -0.5293 17610TIP3 H114339 7.234 11.217 3.741 0.0916 -1.6513 1.8678 17610TIP3 H214340 7.297 11.088 3.790 1.6700 -2.7649 -2.5493 17611TIP3 OH214341 10.836 11.340 7.698 -0.1316 0.3789 -0.4745 17611TIP3 H114342 10.841 11.424 7.743 -2.0082 0.3918 -0.2200 17611TIP3 H214343 10.742 11.323 7.688 0.1758 -1.7716 -0.3348 17612TIP3 OH214344 8.862 7.895 9.129 0.3805 -0.2202 0.4933 17612TIP3 H114345 8.927 7.920 9.195 -0.9033 0.5756 1.5062 17612TIP3 H214346 8.869 7.800 9.123 0.1355 -0.3852 2.2366 17613TIP3 OH214347 7.144 6.252 10.177 -0.0802 0.1325 -0.3727 17613TIP3 H114348 7.164 6.319 10.242 0.9162 -0.7643 0.2637 17613TIP3 H214349 7.229 6.225 10.143 -0.4750 -0.7271 -0.6972 17614TIP3 OH214350 6.869 8.584 8.529 0.3060 0.6349 0.1228 17614TIP3 H114351 6.811 8.563 8.602 -0.1537 1.0374 -0.1228 17614TIP3 H214352 6.815 8.574 8.451 0.4673 1.3409 -0.0893 17615TIP3 OH214353 8.976 11.310 2.317 0.2471 0.4516 0.3194 17615TIP3 H114354 8.902 11.325 2.258 0.3176 1.5596 0.5012 17615TIP3 H214355 8.937 11.309 2.404 0.4836 1.4514 0.4491 17616TIP3 OH214356 2.450 3.127 8.826 0.1390 -0.0110 -0.3613 17616TIP3 H114357 2.463 3.141 8.919 0.9072 1.5743 -0.6740 17616TIP3 H214358 2.531 3.086 8.796 1.7690 3.3545 -1.0263 17617TIP3 OH214359 2.559 11.376 9.480 -0.1704 -0.0241 0.2958 17617TIP3 H114360 2.544 11.410 9.568 -1.4920 -1.7643 0.7939 17617TIP3 H214361 2.496 11.305 9.470 1.9040 -1.8437 -0.9501 17618TIP3 OH214362 1.130 7.063 9.398 0.1186 -0.2812 -0.5521 17618TIP3 H114363 1.209 7.065 9.452 0.8884 -1.0196 -1.5946 17618TIP3 H214364 1.163 7.068 9.308 -1.0938 0.4396 -0.9749 17619TIP3 OH214365 2.741 11.978 8.731 -0.5739 0.2905 -0.0004 17619TIP3 H114366 2.697 11.894 8.741 0.4782 -0.2933 -0.0644 17619TIP3 H214367 2.708 12.013 8.648 0.6287 -1.1416 -1.1654 17620TIP3 OH214368 8.421 11.796 11.063 -0.0015 -0.0130 -0.1113 17620TIP3 H114369 8.432 11.710 11.022 -1.4645 1.0219 -2.9560 17620TIP3 H214370 8.346 11.785 0.054 -0.3815 -0.5895 -0.6931 17621TIP3 OH214371 7.086 5.707 1.001 0.0313 -0.3257 0.2134 17621TIP3 H114372 7.086 5.613 1.019 0.0078 -0.3629 0.0172 17621TIP3 H214373 7.148 5.718 0.930 0.0774 -0.1848 0.2753 17622TIP3 OH214374 7.080 7.933 0.936 0.2147 0.1448 -0.3538 17622TIP3 H114375 7.099 7.901 1.025 0.9035 -0.7165 -0.7970 17622TIP3 H214376 7.067 7.854 0.884 0.9074 0.6009 -1.2500 17623TIP3 OH214377 12.003 11.566 9.556 -0.6780 0.0025 -0.3355 17623TIP3 H114378 12.006 11.567 9.460 0.0553 0.5033 -0.3170 17623TIP3 H214379 11.945 11.638 9.579 0.8901 1.3261 -0.3716 17624TIP3 OH214380 6.744 6.665 8.644 0.1094 -0.3849 -0.3048 17624TIP3 H114381 6.801 6.609 8.696 2.5287 1.1175 -1.1803 17624TIP3 H214382 6.718 6.611 8.570 3.5415 -0.1440 -1.8953 17625TIP3 OH214383 9.858 1.869 8.320 0.0125 0.2676 0.1601 17625TIP3 H114384 9.895 1.890 8.234 -0.0577 0.4029 0.1623 17625TIP3 H214385 9.933 1.875 8.380 0.0743 0.1105 0.0997 17626TIP3 OH214386 4.536 2.408 7.497 -0.3856 0.3060 -0.5044 17626TIP3 H114387 4.587 2.328 7.505 0.6867 1.0975 1.1187 17626TIP3 H214388 4.598 2.474 7.467 -0.4715 1.2148 1.1935 17627TIP3 OH214389 4.695 4.643 7.531 -0.3058 -0.4608 0.4856 17627TIP3 H114390 4.610 4.600 7.537 -0.0140 -1.0609 0.3411 17627TIP3 H214391 4.744 4.612 7.607 0.5831 -1.9027 -0.6218 17628TIP3 OH214392 2.203 7.491 0.249 -0.1165 -0.1610 0.1218 17628TIP3 H114393 2.133 7.513 0.311 -0.2360 -0.8954 0.2645 17628TIP3 H214394 2.197 7.558 0.181 -1.5620 -0.7160 -0.3446 17629TIP3 OH214395 7.821 7.520 0.687 -0.1406 0.0761 -0.1121 17629TIP3 H114396 7.856 7.578 0.756 0.6308 -0.7431 0.2088 17629TIP3 H214397 7.732 7.500 0.715 0.3782 -0.7695 1.0207 17630TIP3 OH214398 2.018 10.359 7.617 -0.1169 0.3588 -0.1880 17630TIP3 H114399 1.993 10.328 7.704 -0.2154 -3.1806 -1.3360 17630TIP3 H214400 1.955 10.318 7.558 -0.1153 2.7636 -1.9820 17631TIP3 OH214401 3.760 7.492 9.814 0.0594 -0.0610 0.8519 17631TIP3 H114402 3.735 7.576 9.852 1.0263 0.7185 -0.1971 17631TIP3 H214403 3.836 7.465 9.864 -0.2705 -0.3410 1.2106 17632TIP3 OH214404 2.216 6.202 10.084 0.2267 -0.1363 0.0395 17632TIP3 H114405 2.250 6.117 10.056 -1.3893 -0.6034 -0.6220 17632TIP3 H214406 2.171 6.237 10.007 0.9255 1.3662 0.2853 17633TIP3 OH214407 2.408 10.653 8.145 0.2179 -0.0581 -0.1916 17633TIP3 H114408 2.441 10.743 8.150 -1.4002 0.4995 1.5564 17633TIP3 H214409 2.358 10.650 8.064 -0.2307 0.8189 0.0395 17634TIP3 OH214410 0.748 5.344 2.876 -0.3863 -0.4678 0.0290 17634TIP3 H114411 0.749 5.266 2.931 -0.1924 -0.2057 0.4109 17634TIP3 H214412 0.686 5.324 2.806 -1.1269 -0.5793 0.6930 17635TIP3 OH214413 6.618 0.138 0.465 0.4915 -0.9208 0.4607 17635TIP3 H114414 6.575 0.138 0.380 -2.2740 -2.4490 1.7151 17635TIP3 H214415 6.712 0.132 0.446 0.1143 0.8068 -2.4378 17636TIP3 OH214416 5.759 5.138 0.735 -0.3038 -0.0749 -0.6622 17636TIP3 H114417 5.758 5.212 0.795 0.7466 -0.1346 -0.5430 17636TIP3 H214418 5.832 5.083 0.766 -0.9606 -1.0804 -0.8381 17637TIP3 OH214419 11.459 6.290 11.062 -0.1460 -0.3829 -0.2418 17637TIP3 H114420 11.529 6.345 11.028 0.2685 -0.2324 0.8049 17637TIP3 H214421 11.393 6.352 0.026 0.6928 -0.4121 1.7149 17638TIP3 OH214422 5.470 10.566 3.209 -0.1508 -0.0339 0.4095 17638TIP3 H114423 5.422 10.644 3.239 -0.1243 0.1473 -0.0177 17638TIP3 H214424 5.560 10.596 3.197 -0.3171 0.1020 -0.6199 17639TIP3 OH214425 4.886 2.303 9.139 0.1865 -0.2466 0.2061 17639TIP3 H114426 4.914 2.261 9.221 -0.0139 -1.4561 -0.3302 17639TIP3 H214427 4.825 2.241 9.100 -1.6825 1.4346 0.3281 17640TIP3 OH214428 10.430 10.910 8.701 -0.2085 0.0477 -0.3356 17640TIP3 H114429 10.340 10.942 8.693 -0.0207 0.6958 0.0910 17640TIP3 H214430 10.429 10.826 8.654 -0.3975 1.2362 -2.6117 17641TIP3 OH214431 1.715 9.338 7.101 0.2012 -0.0858 0.1301 17641TIP3 H114432 1.673 9.354 7.185 1.7616 -0.6932 1.0767 17641TIP3 H214433 1.794 9.391 7.103 -0.3220 0.8250 -1.4905 17642TIP3 OH214434 3.724 1.358 10.079 -0.4448 -0.0269 -0.0378 17642TIP3 H114435 3.631 1.343 10.066 -0.2348 -0.3936 -1.1808 17642TIP3 H214436 3.757 1.276 10.115 -0.9222 0.8068 2.5482 17643TIP3 OH214437 0.076 4.254 0.763 0.1148 -0.8113 0.2100 17643TIP3 H114438 0.043 4.166 0.742 -0.4296 -0.5612 -0.0083 17643TIP3 H214439 0.157 4.238 0.812 1.5561 -1.4483 -2.1820 17644TIP3 OH214440 0.974 9.792 10.388 0.7031 -0.3631 -0.3871 17644TIP3 H114441 0.971 9.888 10.389 0.8661 -0.3553 -0.8639 17644TIP3 H214442 0.959 9.767 10.480 0.5003 0.1119 -0.2871 17645TIP3 OH214443 3.162 10.086 8.875 -0.3682 0.0983 -0.1484 17645TIP3 H114444 3.224 10.034 8.925 -1.1234 0.4008 1.1452 17645TIP3 H214445 3.082 10.033 8.874 0.1220 -0.7318 -2.6178 17646TIP3 OH214446 11.486 8.674 3.189 0.3259 0.0624 -0.5228 17646TIP3 H114447 11.521 8.698 3.275 0.4875 -0.4401 -0.4415 17646TIP3 H214448 11.551 8.706 3.126 0.8719 -0.7196 -0.3804 17647TIP3 OH214449 7.290 8.423 9.152 -0.1986 -0.8966 0.2138 17647TIP3 H114450 7.293 8.466 9.066 0.2213 -1.6211 -0.1389 17647TIP3 H214451 7.204 8.381 9.154 0.9050 -3.4567 -1.1548 17648TIP3 OH214452 9.231 8.935 8.130 -0.0147 -0.0067 0.2449 17648TIP3 H114453 9.308 8.880 8.141 -0.5107 -1.5921 -3.0608 17648TIP3 H214454 9.191 8.939 8.217 4.1454 1.6611 2.3421 17649TIP3 OH214455 11.854 11.252 8.556 -0.3027 -0.5345 -0.4009 17649TIP3 H114456 11.837 11.230 8.464 -0.1651 0.2367 -0.6143 17649TIP3 H214457 11.802 11.331 8.572 -0.4704 -0.7694 0.2410 17650TIP3 OH214458 7.281 0.760 0.125 0.5237 -0.0425 0.2254 17650TIP3 H114459 7.368 0.791 0.151 1.6791 -1.6437 -1.4948 17650TIP3 H214460 7.251 0.824 0.061 1.3785 -0.5632 -0.7247 17651TIP3 OH214461 6.674 9.985 1.686 0.5227 0.0397 0.4475 17651TIP3 H114462 6.742 9.992 1.619 1.0965 1.0816 1.1148 17651TIP3 H214463 6.631 10.070 1.686 -0.8438 -0.6170 0.0052 17652TIP3 OH214464 11.847 11.228 9.535 0.6675 0.2206 0.1539 17652TIP3 H114465 11.829 11.305 9.589 0.9136 1.1048 -0.9823 17652TIP3 H214466 11.942 11.217 9.539 0.5119 -0.9359 1.4812 17653TIP3 OH214467 0.509 9.030 10.769 -0.5243 -0.0707 0.4713 17653TIP3 H114468 0.472 8.981 10.696 0.1700 -0.3179 0.2779 17653TIP3 H214469 0.523 8.965 10.838 4.2152 -1.1777 -1.1318 17654TIP3 OH214470 3.351 11.201 9.929 0.4715 -1.2910 -0.1075 17654TIP3 H114471 3.389 11.114 9.928 0.7821 -1.1550 -0.7138 17654TIP3 H214472 3.412 11.254 9.877 1.1722 -0.3334 1.5879 17655TIP3 OH214473 5.232 11.581 0.651 0.7574 -0.1870 -0.1211 17655TIP3 H114474 5.243 11.647 0.582 1.0504 -0.0886 0.0183 17655TIP3 H214475 5.183 11.627 0.719 0.2247 -0.3659 -0.3756 17656TIP3 OH214476 0.421 1.473 10.272 -0.1887 -0.0271 -0.3644 17656TIP3 H114477 0.467 1.545 10.315 -0.8640 -0.7023 1.5701 17656TIP3 H214478 0.473 1.395 10.294 -0.5146 -0.3957 -0.8607 17657TIP3 OH214479 10.252 4.749 1.241 0.1886 -0.7448 -0.2918 17657TIP3 H114480 10.182 4.741 1.306 1.2093 -2.0603 0.7176 17657TIP3 H214481 10.214 4.802 1.171 -0.5434 1.8581 1.9082 17658TIP3 OH214482 8.989 10.437 2.545 -0.1838 0.2163 0.4786 17658TIP3 H114483 8.933 10.368 2.581 -1.3819 1.8440 1.8973 17658TIP3 H214484 8.972 10.513 2.600 0.3372 1.9518 -1.6225 17659TIP3 OH214485 4.826 0.200 4.423 0.2034 -0.1729 0.1283 17659TIP3 H114486 4.855 0.177 4.335 0.3648 -0.0420 0.1469 17659TIP3 H214487 4.887 0.269 4.452 1.2863 -1.4672 1.0467 17660TIP3 OH214488 2.780 5.567 9.592 -0.4132 0.1885 -0.0043 17660TIP3 H114489 2.806 5.639 9.649 -1.1145 0.7612 -0.3843 17660TIP3 H214490 2.793 5.488 9.645 -1.5661 0.7423 1.1490 17661TIP3 OH214491 11.850 10.112 3.234 -0.1016 0.1877 -0.0234 17661TIP3 H114492 11.806 10.067 3.306 0.0075 0.8774 0.4828 17661TIP3 H214493 11.938 10.076 3.233 -0.0892 0.2090 0.2217 17662TIP3 OH214494 7.274 8.487 8.382 0.4079 -0.2169 -0.0492 17662TIP3 H114495 7.311 8.468 8.295 1.4041 3.4483 -0.6055 17662TIP3 H214496 7.349 8.519 8.432 -0.8270 1.3034 0.8970 17663TIP3 OH214497 4.769 2.930 2.972 0.0577 0.1917 0.1308 17663TIP3 H114498 4.838 2.865 2.965 -1.9928 -2.3931 1.8790 17663TIP3 H214499 4.720 2.923 2.890 -0.0050 -0.2993 0.2090 17664TIP3 OH214500 7.601 9.390 10.770 -0.5340 -0.1674 0.3721 17664TIP3 H114501 7.529 9.441 10.808 -0.7518 0.6720 -1.1025 17664TIP3 H214502 7.678 9.444 10.785 -0.5060 -0.1888 0.3060 17665TIP3 OH214503 10.294 4.941 2.230 0.1509 -0.1824 -0.3470 17665TIP3 H114504 10.220 4.938 2.290 0.8107 0.5744 0.5236 17665TIP3 H214505 10.282 4.864 2.174 -1.0898 -0.2663 0.0062 17666TIP3 OH214506 1.942 0.403 2.658 0.3769 -0.1861 -0.7166 17666TIP3 H114507 2.011 0.436 2.714 0.2551 -1.0743 -0.0147 17666TIP3 H214508 1.863 0.449 2.687 0.4609 -0.0533 -0.6999 17667TIP3 OH214509 7.180 8.063 7.387 -0.5285 -0.0509 -0.0681 17667TIP3 H114510 7.126 7.987 7.367 -0.1455 -0.0831 -1.0441 17667TIP3 H214511 7.121 8.138 7.376 -0.3954 -0.0842 -1.1523 17668TIP3 OH214512 4.896 10.713 1.542 -0.5096 0.2001 0.5445 17668TIP3 H114513 4.979 10.669 1.559 -1.8489 -3.4716 -1.2905 17668TIP3 H214514 4.902 10.743 1.451 -1.0360 0.2978 0.5349 17669TIP3 OH214515 10.694 10.213 8.957 0.1308 -0.4886 -0.3184 17669TIP3 H114516 10.786 10.188 8.952 0.3385 0.3324 -0.6730 17669TIP3 H214517 10.689 10.296 8.910 -1.0874 -1.3075 -1.7074 17670TIP3 OH214518 4.149 6.484 0.462 -0.0521 0.0158 0.4700 17670TIP3 H114519 4.063 6.477 0.503 0.3303 0.2946 1.3470 17670TIP3 H214520 4.202 6.418 0.506 0.4599 0.5628 0.6816 17671TIP3 OH214521 9.511 4.243 2.603 0.0911 0.1086 -0.1509 17671TIP3 H114522 9.444 4.181 2.574 -0.2370 0.0974 0.5880 17671TIP3 H214523 9.583 4.188 2.636 -0.5366 0.0802 1.2689 17672TIP3 OH214524 4.267 6.179 9.647 0.0726 -0.6591 0.4619 17672TIP3 H114525 4.313 6.245 9.699 0.4346 0.9170 -1.6838 17672TIP3 H214526 4.203 6.140 9.707 -0.0193 1.5136 1.8819 17673TIP3 OH214527 10.710 7.166 9.336 -0.1541 0.8507 -0.1343 17673TIP3 H114528 10.632 7.220 9.329 0.3148 1.4042 -1.4419 17673TIP3 H214529 10.780 7.228 9.356 0.5253 0.8949 -2.4047 17674TIP3 OH214530 10.871 6.286 11.027 0.6585 0.2767 -0.0341 17674TIP3 H114531 10.825 6.276 10.944 0.6099 1.1173 -0.1158 17674TIP3 H214532 10.862 6.201 0.002 2.8485 -1.0593 -1.9651 17675TIP3 OH214533 10.057 7.157 10.914 0.2069 -0.1157 -0.2187 17675TIP3 H114534 10.123 7.092 10.935 -0.2682 -0.5689 -0.1036 17675TIP3 H214535 9.974 7.109 10.916 0.0748 -0.1050 -2.6828 17676TIP3 OH214536 4.927 5.848 10.979 -0.5499 -0.3456 -0.1750 17676TIP3 H114537 5.011 5.870 11.019 -0.4595 -0.3328 -0.3703 17676TIP3 H214538 4.949 5.787 10.909 -0.7352 -0.5772 -0.0349 17677TIP3 OH214539 8.955 4.328 9.229 -0.3190 0.2331 -0.0392 17677TIP3 H114540 8.944 4.419 9.255 0.1000 -0.1317 1.5483 17677TIP3 H214541 8.999 4.287 9.304 0.0845 -1.1286 -0.9778 17678TIP3 OH214542 8.908 9.144 0.067 -0.4171 0.4311 -0.5606 17678TIP3 H114543 8.926 9.194 11.054 -2.0239 -0.2560 -1.3988 17678TIP3 H214544 8.994 9.121 0.101 0.4790 4.1847 0.1798 17679TIP3 OH214545 11.227 4.376 9.837 0.8022 -0.0869 0.2644 17679TIP3 H114546 11.234 4.441 9.767 0.5511 1.1424 1.3255 17679TIP3 H214547 11.276 4.415 9.910 -0.1646 -0.6434 1.2403 17680TIP3 OH214548 1.269 6.546 9.660 0.1471 -1.2443 -0.9406 17680TIP3 H114549 1.246 6.495 9.738 0.8826 -1.8579 -1.1111 17680TIP3 H214550 1.349 6.505 9.628 2.6274 1.8964 0.6829 17681TIP3 OH214551 4.802 4.021 11.062 -0.0880 0.1973 0.0036 17681TIP3 H114552 4.715 4.053 0.018 0.0892 0.1335 0.7830 17681TIP3 H214553 4.788 3.965 10.986 -0.9418 -0.9395 0.9478 17682TIP3 OH214554 3.106 4.613 1.297 -0.1377 -0.5976 -0.4472 17682TIP3 H114555 3.046 4.547 1.262 -1.3080 0.7726 -1.1079 17682TIP3 H214556 3.164 4.634 1.224 0.3740 -1.0255 -0.1732 17683TIP3 OH214557 2.002 5.248 10.239 0.0159 0.2654 0.3505 17683TIP3 H114558 2.009 5.195 10.159 2.1620 -0.1314 0.7506 17683TIP3 H214559 2.078 5.306 10.235 -0.3252 0.8254 1.7012 17684TIP3 OH214560 10.774 2.255 2.610 -0.2484 0.1075 -0.1741 17684TIP3 H114561 10.852 2.300 2.642 0.7214 -1.7383 0.2026 17684TIP3 H214562 10.702 2.313 2.631 0.9863 1.7142 -0.2199 17685TIP3 OH214563 1.146 7.531 11.056 0.2103 -0.1676 0.1033 17685TIP3 H114564 1.156 7.459 0.052 -0.0420 -0.5089 -0.2352 17685TIP3 H214565 1.059 7.565 0.005 0.4544 0.2865 0.4861 17686TIP3 OH214566 4.421 5.404 9.197 0.6401 0.6024 0.2056 17686TIP3 H114567 4.399 5.314 9.220 0.0494 0.9457 1.0260 17686TIP3 H214568 4.360 5.427 9.127 0.6296 0.4498 0.1644 17687TIP3 OH214569 10.281 1.474 10.215 -0.6029 0.0714 -0.3557 17687TIP3 H114570 10.279 1.409 10.145 -2.6280 1.4731 -1.7059 17687TIP3 H214571 10.194 1.470 10.254 0.2678 -0.2010 1.6982 17688TIP3 OH214572 8.479 1.561 0.783 0.0345 -0.3770 -0.0588 17688TIP3 H114573 8.557 1.531 0.830 -0.4505 -0.1878 0.8976 17688TIP3 H214574 8.500 1.650 0.755 0.7329 -0.8630 -1.1812 17689TIP3 OH214575 12.157 7.529 1.570 0.4183 -0.0899 0.7474 17689TIP3 H114576 12.153 7.624 1.566 -0.9408 -0.1604 -0.4477 17689TIP3 H214577 12.070 7.502 1.598 0.2126 -1.0080 -0.6264 17690TIP3 OH214578 8.353 11.080 7.309 -0.1010 0.0929 0.5097 17690TIP3 H114579 8.294 11.112 7.240 0.8900 -0.5225 -0.6661 17690TIP3 H214580 8.412 11.020 7.264 2.5499 1.9763 1.2428 17691TIP3 OH214581 7.040 9.132 9.257 0.1452 -0.1652 0.1992 17691TIP3 H114582 7.135 9.143 9.256 -0.0327 1.5552 0.1645 17691TIP3 H214583 7.024 9.079 9.335 0.8651 3.0513 2.7457 17692TIP3 OH214584 12.153 0.556 0.662 -0.4742 -0.5654 0.2226 17692TIP3 H114585 12.081 0.615 0.639 0.2045 -0.0594 -0.6429 17692TIP3 H214586 12.143 0.544 0.757 -0.4748 1.1691 0.4903 17693TIP3 OH214587 9.115 2.442 10.660 -0.1367 -0.3774 -0.6667 17693TIP3 H114588 9.034 2.393 10.669 0.7026 -1.9328 -1.1501 17693TIP3 H214589 9.180 2.377 10.633 1.3392 0.7624 -0.0475 17694TIP3 OH214590 3.394 0.646 3.327 -0.3532 0.1934 0.0938 17694TIP3 H114591 3.354 0.571 3.283 -0.9051 0.3103 0.3866 17694TIP3 H214592 3.412 0.708 3.256 -0.0878 -0.1256 -0.1229 17695TIP3 OH214593 3.449 8.135 8.283 -0.1687 -0.1666 0.0334 17695TIP3 H114594 3.402 8.200 8.231 -0.6164 0.4446 1.1493 17695TIP3 H214595 3.461 8.177 8.368 2.6529 -0.1913 -0.2428 17696TIP3 OH214596 2.139 10.430 0.334 -0.7026 -0.1912 0.7266 17696TIP3 H114597 2.173 10.362 0.392 -1.8150 -1.2276 0.2186 17696TIP3 H214598 2.107 10.498 0.392 -0.1259 -0.3742 1.2686 17697TIP3 OH214599 5.579 9.485 8.966 -0.2806 -0.1280 -0.2950 17697TIP3 H114600 5.484 9.476 8.974 -0.3634 0.3094 -0.7330 17697TIP3 H214601 5.608 9.506 9.054 -0.7410 0.9729 -0.3874 17698TIP3 OH214602 2.509 11.236 10.576 0.3220 -0.7380 -0.2109 17698TIP3 H114603 2.549 11.150 10.585 0.2347 -0.6286 1.7707 17698TIP3 H214604 2.485 11.260 10.666 -2.6439 -0.0774 -1.0771 17699TIP3 OH214605 6.264 1.305 9.746 -0.3427 -0.3790 0.3586 17699TIP3 H114606 6.268 1.378 9.808 -1.4675 0.6779 -0.7794 17699TIP3 H214607 6.326 1.328 9.677 0.0303 -0.9874 0.4801 17700TIP3 OH214608 9.097 8.555 2.612 0.3622 0.3575 0.4730 17700TIP3 H114609 9.158 8.493 2.573 -0.9679 -0.4864 -0.3405 17700TIP3 H214610 9.114 8.549 2.706 2.1191 0.8179 0.2239 17701TIP3 OH214611 10.130 3.694 9.085 -0.2725 0.1148 0.0307 17701TIP3 H114612 10.162 3.655 9.167 -0.6820 1.5562 0.9089 17701TIP3 H214613 10.058 3.751 9.111 -2.2024 -1.3662 -1.6654 17702TIP3 OH214614 12.152 11.125 2.189 0.1129 0.5502 0.2318 17702TIP3 H114615 0.016 11.200 2.239 0.7261 0.0943 0.5386 17702TIP3 H214616 12.134 11.058 2.254 1.9338 -0.4257 -0.1944 17703TIP3 OH214617 8.194 4.159 2.240 0.1544 -0.0326 -0.6000 17703TIP3 H114618 8.161 4.122 2.158 -0.4281 1.0435 -0.8781 17703TIP3 H214619 8.147 4.111 2.308 1.5875 -1.8251 -0.8237 17704TIP3 OH214620 8.161 2.009 9.649 -0.4693 -0.2653 0.4086 17704TIP3 H114621 8.245 1.981 9.613 -0.4762 -1.0936 1.0266 17704TIP3 H214622 8.097 1.949 9.612 -1.4945 2.6766 -3.2971 17705TIP3 OH214623 2.648 1.934 8.242 -0.2974 0.3785 -0.2715 17705TIP3 H114624 2.614 1.863 8.296 -2.1335 0.7105 -0.9156 17705TIP3 H214625 2.663 2.006 8.303 -0.6520 0.1812 0.0538 17706TIP3 OH214626 1.689 4.340 0.250 -0.1167 0.0481 0.0428 17706TIP3 H114627 1.652 4.386 0.175 -2.0028 -0.1092 0.8272 17706TIP3 H214628 1.613 4.311 0.301 0.9742 -3.2149 0.0452 17707TIP3 OH214629 4.694 2.199 7.559 -0.3872 -0.6645 -0.0463 17707TIP3 H114630 4.773 2.224 7.606 -1.6899 2.3139 0.7967 17707TIP3 H214631 4.722 2.129 7.500 2.5272 -0.6752 1.1816 17708TIP3 OH214632 5.171 1.936 8.348 -0.0890 -0.4387 -0.1293 17708TIP3 H114633 5.240 1.963 8.287 0.7830 -1.5011 0.3662 17708TIP3 H214634 5.118 2.015 8.360 -1.1235 -0.5047 -3.3002 17709TIP3 OH214635 11.145 1.587 8.906 -0.1069 0.2072 0.2468 17709TIP3 H114636 11.158 1.682 8.911 0.5839 0.1117 0.3100 17709TIP3 H214637 11.175 1.554 8.990 -0.0005 -0.1087 0.0869 17710TIP3 OH214638 5.782 1.714 9.230 0.1590 -0.2489 0.3128 17710TIP3 H114639 5.852 1.660 9.192 0.2874 0.0527 0.1100 17710TIP3 H214640 5.792 1.703 9.324 0.6926 0.0458 0.2968 17711TIP3 OH214641 10.760 4.678 10.204 0.1197 -0.6989 -0.0882 17711TIP3 H114642 10.828 4.709 10.263 0.6071 -1.6090 -0.1579 17711TIP3 H214643 10.758 4.743 10.134 0.0283 0.0070 0.5514 17712TIP3 OH214644 3.491 10.968 10.886 -0.1773 -0.5465 -0.2431 17712TIP3 H114645 3.583 10.956 10.909 0.1476 1.6731 -0.2140 17712TIP3 H214646 3.491 10.983 10.791 0.1578 4.0096 0.2562 17713TIP3 OH214647 0.727 11.044 8.177 0.6658 -0.0045 -0.2279 17713TIP3 H114648 0.780 11.091 8.113 1.2118 1.8945 1.5263 17713TIP3 H214649 0.677 11.112 8.222 -0.0628 -1.3254 1.0519 17714TIP3 OH214650 7.063 8.399 10.688 -0.4759 -0.5264 0.5981 17714TIP3 H114651 7.142 8.453 10.695 -1.8639 1.8367 -0.5715 17714TIP3 H214652 7.044 8.398 10.594 -2.1697 -0.4850 0.9257 17715TIP3 OH214653 7.058 3.823 10.587 0.1886 -0.2671 0.0054 17715TIP3 H114654 6.964 3.806 10.597 0.4360 -0.4769 2.5855 17715TIP3 H214655 7.074 3.902 10.638 1.9975 -2.3857 3.0225 17716TIP3 OH214656 8.213 12.109 2.484 -0.2015 -0.0904 0.8694 17716TIP3 H114657 8.140 12.157 2.446 1.2376 2.0727 0.6920 17716TIP3 H214658 8.291 12.144 2.441 1.0993 -0.9997 2.3576 17717TIP3 OH214659 10.755 6.362 1.478 -0.1756 -1.0381 -0.0636 17717TIP3 H114660 10.660 6.368 1.490 -0.2387 -2.2186 0.2155 17717TIP3 H214661 10.792 6.414 1.550 -0.5861 0.6016 -0.9825 17718TIP3 OH214662 3.139 3.244 8.707 -0.4093 0.6507 -0.1586 17718TIP3 H114663 3.106 3.232 8.618 -1.5368 1.2397 0.1624 17718TIP3 H214664 3.230 3.216 8.703 -0.7742 -0.4554 -1.2211 17719TIP3 OH214665 1.504 7.161 1.729 0.1734 -0.0649 1.1841 17719TIP3 H114666 1.586 7.173 1.778 -0.5195 1.1245 2.1102 17719TIP3 H214667 1.462 7.246 1.732 -0.5986 -0.3721 -0.2477 17720TIP3 OH214668 11.873 1.503 10.540 0.1601 -0.7552 0.0983 17720TIP3 H114669 11.905 1.497 10.450 -0.5089 1.7636 -0.3799 17720TIP3 H214670 11.779 1.517 10.531 -0.3075 -2.7267 1.3150 17721TIP3 OH214671 10.662 9.676 1.947 0.3763 0.4355 -0.4718 17721TIP3 H114672 10.707 9.623 1.881 -0.5036 0.7473 -1.3602 17721TIP3 H214673 10.678 9.766 1.919 -2.1236 0.5484 -1.7955 17722TIP3 OH214674 0.942 4.115 1.965 -0.6447 -0.1069 -0.6366 17722TIP3 H114675 0.965 4.023 1.978 0.6707 0.4065 0.9514 17722TIP3 H214676 1.024 4.157 1.938 -1.8532 0.1305 -4.4379 17723TIP3 OH214677 11.872 7.122 9.030 -0.3199 -0.0057 0.0960 17723TIP3 H114678 11.884 7.028 9.014 -2.2121 -0.1095 -1.0998 17723TIP3 H214679 11.907 7.164 8.952 -0.5503 0.1989 0.1031 17724TIP3 OH214680 0.484 10.562 9.678 0.4839 0.2554 -0.6313 17724TIP3 H114681 0.471 10.594 9.767 -0.6623 0.3623 -0.8146 17724TIP3 H214682 0.420 10.491 9.669 0.3415 0.4782 -1.4752 17725TIP3 OH214683 0.671 8.852 2.528 0.2780 0.1631 -0.1364 17725TIP3 H114684 0.589 8.888 2.494 -0.1030 0.9276 1.4889 17725TIP3 H214685 0.644 8.785 2.590 0.8881 0.1733 0.1506 17726TIP3 OH214686 9.079 9.984 10.547 0.4815 0.3828 -0.1824 17726TIP3 H114687 9.170 9.957 10.557 0.7846 1.0606 -0.9697 17726TIP3 H214688 9.051 9.943 10.465 1.0729 2.6596 -1.6086 17727TIP3 OH214689 3.508 9.134 9.904 0.4022 0.1584 0.2938 17727TIP3 H114690 3.423 9.124 9.862 1.4860 0.5862 -2.1954 17727TIP3 H214691 3.499 9.088 9.988 -2.5568 1.0976 0.6247 17728TIP3 OH214692 1.490 3.469 2.189 0.2352 0.4757 0.6042 17728TIP3 H114693 1.577 3.495 2.221 0.3688 -0.0972 0.7144 17728TIP3 H214694 1.497 3.474 2.094 0.7570 -0.7080 0.5684 17729TIP3 OH214695 8.692 0.441 0.319 0.2038 0.2767 -0.1882 17729TIP3 H114696 8.648 0.480 0.394 0.0461 0.3235 -0.3044 17729TIP3 H214697 8.662 0.350 0.317 1.1729 -0.0665 0.5424 17730TIP3 OH214698 9.449 12.028 0.788 0.1467 0.2362 0.0157 17730TIP3 H114699 9.436 11.968 0.714 0.4036 -1.2776 1.1578 17730TIP3 H214700 9.361 12.047 0.820 0.1386 -1.1999 0.9110 17731TIP3 OH214701 2.388 4.364 2.530 0.3352 -0.6122 -0.4458 17731TIP3 H114702 2.294 4.373 2.518 0.3547 -0.1040 -0.2364 17731TIP3 H214703 2.426 4.441 2.486 0.6271 -0.6045 -0.1841 17732TIP3 OH214704 10.676 7.269 7.005 0.0387 -0.1160 0.2384 17732TIP3 H114705 10.679 7.363 7.022 0.6507 -0.0122 -0.3888 17732TIP3 H214706 10.768 7.245 6.991 -0.0701 -0.8785 0.7427 17733TIP3 OH214707 4.667 10.371 1.479 0.0925 -0.0298 0.5150 17733TIP3 H114708 4.676 10.446 1.420 -0.3056 -1.0908 -0.9450 17733TIP3 H214709 4.577 10.340 1.465 0.1999 -0.6916 1.2178 17734TIP3 OH214710 3.852 7.663 8.337 -0.1470 0.2580 0.2563 17734TIP3 H114711 3.904 7.604 8.391 -0.7117 -0.6475 -0.1695 17734TIP3 H214712 3.912 7.690 8.267 -0.2852 -0.9286 -0.3407 17735TIP3 OH214713 8.209 5.258 0.307 -0.4359 -0.9003 -0.1729 17735TIP3 H114714 8.232 5.207 0.229 -1.8997 -0.4514 -0.9186 17735TIP3 H214715 8.236 5.202 0.380 -0.1895 -1.8702 -0.9845 17736TIP3 OH214716 2.998 8.453 10.574 0.2310 -0.0704 -0.0019 17736TIP3 H114717 2.919 8.489 10.536 1.2877 0.7952 -1.4860 17736TIP3 H214718 2.989 8.358 10.565 0.2464 0.0886 -2.0992 17737TIP3 OH214719 3.556 4.705 3.204 -0.3656 -1.0667 -0.5323 17737TIP3 H114720 3.471 4.732 3.240 0.2675 1.8755 -0.9759 17737TIP3 H214721 3.612 4.693 3.280 -0.0935 1.2167 -0.3141 17738TIP3 OH214722 4.276 9.854 10.108 0.0403 -0.5715 -0.2864 17738TIP3 H114723 4.200 9.895 10.149 -1.0443 -2.4679 -0.2727 17738TIP3 H214724 4.350 9.908 10.136 -1.1668 0.7328 0.5501 17739TIP3 OH214725 8.863 8.446 0.869 -0.5714 0.3030 -0.1545 17739TIP3 H114726 8.772 8.414 0.871 0.2049 -2.1441 -0.9033 17739TIP3 H214727 8.885 8.448 0.776 -0.1802 2.0413 -0.0578 17740TIP3 OH214728 7.977 9.887 8.688 0.0497 -0.4738 0.2282 17740TIP3 H114729 8.066 9.869 8.659 -0.2999 -0.1826 -1.1136 17740TIP3 H214730 7.985 9.967 8.741 0.4380 0.2366 -0.8726 17741TIP3 OH214731 7.609 5.788 0.184 -0.5854 0.5961 0.1065 17741TIP3 H114732 7.585 5.825 0.270 2.3145 -1.9689 2.2724 17741TIP3 H214733 7.561 5.706 0.179 -0.3172 0.4749 -0.4662 17742TIP3 OH214734 2.106 2.436 2.308 -0.4078 -0.3721 0.3607 17742TIP3 H114735 2.166 2.365 2.332 -0.3809 0.0317 1.5526 17742TIP3 H214736 2.019 2.397 2.315 -0.3356 -0.7673 -0.7127 17743TIP3 OH214737 3.358 7.316 8.901 -0.4937 0.2011 0.1602 17743TIP3 H114738 3.373 7.235 8.950 0.8104 0.1152 -0.3220 17743TIP3 H214739 3.273 7.347 8.931 0.0202 -0.1256 2.0836 17744TIP3 OH214740 5.385 5.125 9.282 -0.4729 -0.3736 -0.1594 17744TIP3 H114741 5.458 5.134 9.344 -1.1849 -0.3558 0.7087 17744TIP3 H214742 5.377 5.211 9.241 -0.2753 -0.2540 0.0488 17745TIP3 OH214743 7.145 0.382 10.513 -0.0931 -0.2781 -0.4677 17745TIP3 H114744 7.124 0.472 10.488 -0.5224 0.2966 1.7630 17745TIP3 H214745 7.067 0.350 10.558 1.1625 -0.5954 1.6247 17746TIP3 OH214746 2.269 3.324 2.005 0.1859 0.2037 -0.2841 17746TIP3 H114747 2.295 3.378 1.930 -0.8567 0.6202 -0.3718 17746TIP3 H214748 2.210 3.259 1.967 -0.5071 0.5395 0.1943 17747TIP3 OH214749 1.901 4.672 8.912 0.2752 -0.2702 -0.0192 17747TIP3 H114750 1.976 4.626 8.948 -0.2638 0.5679 2.3689 17747TIP3 H214751 1.826 4.638 8.961 -0.9196 -0.9366 -2.1986 17748TIP3 OH214752 4.119 1.442 0.103 -0.5051 -0.2722 -0.4440 17748TIP3 H114753 4.055 1.390 0.150 0.6390 -1.6818 -0.3679 17748TIP3 H214754 4.075 1.524 0.084 -2.0149 -0.8689 0.3703 17749TIP3 OH214755 6.149 11.380 1.256 0.4452 -0.4342 -0.5320 17749TIP3 H114756 6.171 11.398 1.347 -2.1295 -1.1657 0.3228 17749TIP3 H214757 6.231 11.390 1.209 2.0208 -0.7595 1.9720 17750TIP3 OH214758 10.396 10.628 8.813 0.4389 0.4874 0.1884 17750TIP3 H114759 10.457 10.680 8.864 0.9299 1.9608 -1.7781 17750TIP3 H214760 10.320 10.684 8.801 0.0662 -0.0732 -0.1450 17751TIP3 OH214761 7.181 3.835 2.739 -0.7921 0.1808 0.5745 17751TIP3 H114762 7.104 3.786 2.767 0.6948 -1.5629 1.8958 17751TIP3 H214763 7.203 3.799 2.654 0.1394 -1.3758 1.4255 17752TIP3 OH214764 11.463 8.704 1.981 0.0233 0.5154 0.5419 17752TIP3 H114765 11.545 8.657 1.963 -0.0619 1.2919 -2.3360 17752TIP3 H214766 11.398 8.636 1.991 0.4368 -0.0691 -0.5952 17753TIP3 OH214767 11.026 9.728 0.530 -0.1958 -0.2000 0.1501 17753TIP3 H114768 11.017 9.649 0.582 -1.6735 0.5578 1.1197 17753TIP3 H214769 10.942 9.738 0.486 0.0245 0.7379 -0.0849 17754TIP3 OH214770 11.102 1.475 10.660 0.3783 0.0211 -0.9404 17754TIP3 H114771 11.082 1.473 10.567 1.2175 0.1106 -1.1311 17754TIP3 H214772 11.143 1.391 10.678 1.7975 0.6663 -1.0366 17755TIP3 OH214773 8.862 6.453 9.886 -0.4044 -0.1767 -0.2257 17755TIP3 H114774 8.928 6.428 9.951 -0.2267 -0.1533 -0.3936 17755TIP3 H214775 8.824 6.534 9.920 -1.3694 -0.9587 0.5943 17756TIP3 OH214776 8.868 1.784 3.228 -1.0132 0.6315 -0.1289 17756TIP3 H114777 8.865 1.688 3.225 -2.2025 0.6864 -0.8746 17756TIP3 H214778 8.941 1.803 3.287 -0.6577 -0.7304 -0.0967 17757TIP3 OH214779 8.396 0.498 8.931 0.3372 0.0963 -0.1980 17757TIP3 H114780 8.411 0.550 8.851 -1.9959 0.3556 -0.5381 17757TIP3 H214781 8.440 0.547 9.000 0.9514 0.7784 -1.0458 17758TIP3 OH214782 10.419 8.840 7.146 -0.4735 0.0617 -0.1939 17758TIP3 H114783 10.449 8.800 7.064 1.0220 0.1745 0.2668 17758TIP3 H214784 10.434 8.934 7.132 0.8551 -0.0067 0.5908 17759TIP3 OH214785 8.808 11.453 3.116 0.0521 0.8366 -0.1548 17759TIP3 H114786 8.859 11.429 3.193 2.5247 -3.0760 -2.6324 17759TIP3 H214787 8.727 11.401 3.123 -0.7803 2.1921 0.7465 17760TIP3 OH214788 5.634 11.267 9.772 -0.1773 -0.0474 -0.1452 17760TIP3 H114789 5.666 11.357 9.782 0.8823 -0.1430 -2.1387 17760TIP3 H214790 5.702 11.223 9.721 -1.6967 -1.3504 -1.1697 17761TIP3 OH214791 0.633 10.649 1.956 0.1097 -0.5856 0.1533 17761TIP3 H114792 0.573 10.617 1.889 1.1224 -1.1453 -0.5099 17761TIP3 H214793 0.667 10.731 1.922 -2.1174 1.0832 1.6428 17762TIP3 OH214794 11.198 8.495 2.535 -0.4210 -0.5753 0.4235 17762TIP3 H114795 11.107 8.522 2.519 -0.1558 -0.3810 -0.9020 17762TIP3 H214796 11.190 8.406 2.570 -1.0983 -1.2618 -1.3397 17763TIP3 OH214797 8.925 3.455 1.317 0.0416 0.1202 0.2599 17763TIP3 H114798 8.843 3.499 1.295 0.4083 -0.0247 -1.5079 17763TIP3 H214799 8.946 3.487 1.405 -1.0652 1.4100 0.0860 17764TIP3 OH214800 9.403 7.396 0.896 -0.0192 -0.2223 0.5663 17764TIP3 H114801 9.446 7.382 0.812 -0.9918 1.9221 -0.3541 17764TIP3 H214802 9.467 7.368 0.961 2.0763 1.2003 -0.7867 17765TIP3 OH214803 7.788 5.392 8.628 0.2031 0.5722 -0.7950 17765TIP3 H114804 7.856 5.404 8.562 0.4778 -0.1286 -0.6594 17765TIP3 H214805 7.831 5.342 8.697 -0.1769 0.9934 -0.2432 17766TIP3 OH214806 4.059 11.692 0.581 -0.1054 -0.0903 -0.1124 17766TIP3 H114807 4.013 11.711 0.499 -1.5947 1.3096 0.9899 17766TIP3 H214808 4.000 11.633 0.628 -0.0280 0.4127 0.6304 17767TIP3 OH214809 8.576 8.445 10.529 0.8086 -0.0382 0.2779 17767TIP3 H114810 8.653 8.389 10.527 0.7350 -0.1241 -0.3226 17767TIP3 H214811 8.601 8.519 10.585 0.9573 -0.5913 0.9518 17768TIP3 OH214812 9.036 2.058 1.947 -0.1989 -0.4290 0.3742 17768TIP3 H114813 8.969 2.109 1.900 -0.2694 1.1293 2.0606 17768TIP3 H214814 9.056 1.986 1.888 -0.5482 1.2096 -1.8834 17769TIP3 OH214815 8.510 2.734 1.154 -0.2642 0.2250 -0.0113 17769TIP3 H114816 8.555 2.775 1.080 -0.5359 -1.1933 -1.0224 17769TIP3 H214817 8.563 2.657 1.175 1.0140 1.7246 2.7738 17770TIP3 OH214818 10.560 11.206 8.444 0.0041 0.0154 0.0648 17770TIP3 H114819 10.594 11.134 8.390 0.3521 0.0035 0.2913 17770TIP3 H214820 10.567 11.174 8.534 -0.1310 0.2137 0.1475 17771TIP3 OH214821 6.825 11.579 0.449 0.7247 -0.4158 0.5860 17771TIP3 H114822 6.741 11.566 0.405 1.4166 1.3594 -1.4782 17771TIP3 H214823 6.888 11.533 0.394 1.2309 -1.0090 1.6375 17772TIP3 OH214824 3.433 1.951 9.244 -0.2048 -0.1178 -0.3834 17772TIP3 H114825 3.474 1.868 9.219 -1.3096 -1.4330 1.8202 17772TIP3 H214826 3.370 1.969 9.174 -1.1163 -2.0542 -0.1392 17773TIP3 OH214827 9.967 6.978 10.675 -0.3485 0.7433 -0.5781 17773TIP3 H114828 10.035 7.044 10.662 -0.6111 0.8150 -1.6482 17773TIP3 H214829 9.998 6.901 10.627 -0.7584 0.5974 -0.6126 17774TIP3 OH214830 3.924 11.353 0.557 0.3729 0.5626 0.1934 17774TIP3 H114831 4.001 11.405 0.534 0.8106 -0.3176 -0.3615 17774TIP3 H214832 3.897 11.312 0.475 -0.8237 1.0096 0.3313 17775TIP3 OH214833 5.946 4.455 1.199 0.0309 0.4910 0.6591 17775TIP3 H114834 5.957 4.360 1.202 -1.9103 0.2290 0.7227 17775TIP3 H214835 6.030 4.490 1.228 1.1574 -1.1767 -0.4317 17776TIP3 OH214836 11.856 1.361 2.083 0.4879 -0.3038 0.6585 17776TIP3 H114837 11.761 1.364 2.094 0.6523 0.8526 2.1196 17776TIP3 H214838 11.876 1.431 2.020 0.5704 1.5365 2.6016 17777TIP3 OH214839 0.967 6.920 1.417 -0.6781 -0.2466 -0.2584 17777TIP3 H114840 0.962 6.851 1.350 0.4908 -0.5991 0.0024 17777TIP3 H214841 0.917 6.992 1.379 -2.1670 -1.3176 -0.4172 17778TIP3 OH214842 6.068 10.335 0.753 -0.6914 -0.0153 0.4630 17778TIP3 H114843 6.038 10.400 0.817 -0.6625 1.5324 -1.0069 17778TIP3 H214844 6.114 10.387 0.687 -0.2906 -1.6097 -0.5586 17779TIP3 OH214845 0.769 1.562 0.237 0.3593 0.3634 0.2195 17779TIP3 H114846 0.835 1.622 0.202 0.3903 -0.9643 -2.2040 17779TIP3 H214847 0.718 1.535 0.161 -0.3113 -1.8747 1.3765 17780TIP3 OH214848 4.666 9.026 7.796 0.5058 0.0421 -0.2708 17780TIP3 H114849 4.759 9.010 7.780 0.7887 1.3221 0.0444 17780TIP3 H214850 4.657 9.026 7.891 0.4713 1.4150 -0.2615 17781TIP3 OH214851 9.935 9.201 2.978 0.0156 0.0316 0.1356 17781TIP3 H114852 9.847 9.191 3.015 0.0485 0.6042 0.3932 17781TIP3 H214853 9.969 9.281 3.019 -0.1014 0.9255 -1.4402 17782TIP3 OH214854 2.646 10.206 0.622 -0.7875 -1.1577 -0.5868 17782TIP3 H114855 2.651 10.300 0.605 1.3509 -1.2580 -0.7576 17782TIP3 H214856 2.595 10.171 0.549 -0.8475 -0.2524 -0.9912 17783TIP3 OH214857 6.443 0.049 8.437 0.0839 0.2723 0.0031 17783TIP3 H114858 6.367 0.090 8.478 -0.4603 3.0825 -3.3464 17783TIP3 H214859 6.405 12.156 8.373 0.7109 0.1836 -0.2877 17784TIP3 OH214860 1.919 9.540 2.632 -0.3080 0.2903 0.0710 17784TIP3 H114861 1.968 9.466 2.668 -1.4991 -0.6018 -0.1097 17784TIP3 H214862 1.967 9.563 2.552 -0.6945 -1.1780 -0.6089 17785TIP3 OH214863 5.146 4.264 9.381 -0.5172 0.1781 0.2839 17785TIP3 H114864 5.078 4.198 9.373 -0.8482 0.7272 -1.8421 17785TIP3 H214865 5.118 4.320 9.454 -1.2219 -0.8481 0.8123 17786TIP3 OH214866 3.903 2.061 0.625 0.4673 0.7895 0.2447 17786TIP3 H114867 3.841 2.089 0.693 1.2693 1.5957 0.6673 17786TIP3 H214868 3.967 2.132 0.621 1.1334 0.1615 -0.4764 17787TIP3 OH214869 2.879 0.165 3.379 0.2721 0.2059 0.5021 17787TIP3 H114870 2.852 0.257 3.384 -0.4745 -0.0725 2.1443 17787TIP3 H214871 2.946 0.164 3.310 -0.7500 1.7069 -0.5870 17788TIP3 OH214872 6.229 3.195 4.392 -0.1647 0.1286 0.2497 17788TIP3 H114873 6.299 3.256 4.415 1.9469 -2.2330 0.5372 17788TIP3 H214874 6.252 3.166 4.303 -1.2730 -0.0649 0.0166 17789TIP3 OH214875 5.822 11.790 9.345 0.0309 0.1950 -0.2137 17789TIP3 H114876 5.790 11.709 9.385 -1.7382 1.2340 0.5855 17789TIP3 H214877 5.917 11.790 9.361 0.5158 -2.8009 -2.2686 17790TIP3 OH214878 2.571 10.316 9.202 0.0603 -0.4942 0.7474 17790TIP3 H114879 2.612 10.248 9.148 1.3144 0.4834 0.4197 17790TIP3 H214880 2.499 10.271 9.246 0.3182 -1.8223 -0.1230 17791TIP3 OH214881 3.808 11.060 1.193 0.1381 -0.1879 -0.3772 17791TIP3 H114882 3.781 11.123 1.125 2.7788 -0.6337 -1.9691 17791TIP3 H214883 3.865 11.110 1.251 0.8946 -0.6610 -0.6877 17792TIP3 OH214884 8.701 7.407 0.036 -0.2276 -0.0788 0.1086 17792TIP3 H114885 8.789 7.389 0.001 0.4132 -1.7494 2.3461 17792TIP3 H214886 8.642 7.383 11.033 1.0599 -0.9823 -0.7170 17793TIP3 OH214887 3.886 2.537 9.925 0.3371 0.2187 -0.1176 17793TIP3 H114888 3.935 2.594 9.985 2.9377 -1.2257 -0.7121 17793TIP3 H214889 3.900 2.576 9.839 -1.0867 0.7694 -0.1097 17794TIP3 OH214890 12.071 8.053 8.553 0.4059 -0.0505 0.1011 17794TIP3 H114891 12.118 8.057 8.470 -0.1655 -0.0432 -0.2245 17794TIP3 H214892 12.060 7.959 8.570 -0.4569 -0.0440 -0.3937 17795TIP3 OH214893 7.968 5.526 2.651 -0.2328 -0.3821 -0.0572 17795TIP3 H114894 7.957 5.555 2.560 0.1059 0.0107 0.0235 17795TIP3 H214895 7.986 5.606 2.700 -2.5099 -0.2849 0.7200 17796TIP3 OH214896 4.856 0.735 9.927 0.4078 0.1807 -0.4466 17796TIP3 H114897 4.848 0.656 9.981 0.7718 0.6289 0.2680 17796TIP3 H214898 4.888 0.702 9.843 -0.4532 -0.5561 -0.5100 17797TIP3 OH214899 10.438 9.406 0.670 -0.1577 -0.6929 -0.7061 17797TIP3 H114900 10.466 9.334 0.614 0.9310 -0.3428 -0.6268 17797TIP3 H214901 10.493 9.479 0.645 -1.3433 0.1693 -0.8757 17798TIP3 OH214902 11.838 6.659 3.148 0.3139 -0.3019 -0.2162 17798TIP3 H114903 11.889 6.648 3.228 0.1192 0.4042 0.0100 17798TIP3 H214904 11.756 6.698 3.177 0.6144 0.8499 -0.8677 17799TIP3 OH214905 10.649 7.116 1.341 -0.2866 0.3102 0.1237 17799TIP3 H114906 10.572 7.169 1.363 -0.3669 -0.2830 1.3466 17799TIP3 H214907 10.613 7.040 1.295 -0.3377 0.4458 -0.0646 17800TIP3 OH214908 10.338 11.508 9.069 -0.2616 0.2435 -0.4574 17800TIP3 H114909 10.399 11.499 9.143 2.1719 1.0196 -2.2347 17800TIP3 H214910 10.328 11.603 9.058 0.7548 0.2027 -2.0897 17801TIP3 OH214911 7.622 11.706 2.419 -0.4820 -0.1215 0.0805 17801TIP3 H114912 7.649 11.645 2.351 0.9939 2.2903 -1.6603 17801TIP3 H214913 7.528 11.692 2.428 -0.6437 -0.8202 -2.1510 17802TIP3 OH214914 4.128 7.870 8.488 0.2820 0.4902 -0.2445 17802TIP3 H114915 4.208 7.917 8.511 -0.7127 2.1259 0.0233 17802TIP3 H214916 4.099 7.911 8.407 -0.9628 0.7873 0.3393 17803TIP3 OH214917 8.552 0.239 3.746 0.3302 0.2530 0.4202 17803TIP3 H114918 8.553 0.176 3.818 1.9273 -2.2651 -1.6517 17803TIP3 H214919 8.499 0.198 3.678 1.2865 1.1993 -0.9557 17804TIP3 OH214920 7.544 6.717 0.568 -0.4796 0.0164 0.4604 17804TIP3 H114921 7.467 6.771 0.584 -1.4671 -0.3597 -2.4360 17804TIP3 H214922 7.523 6.667 0.489 1.8073 -1.9326 0.9318 17805TIP3 OH214923 8.342 8.437 10.046 0.0063 0.2265 0.0006 17805TIP3 H114924 8.351 8.430 10.141 0.8817 -0.3746 -0.1090 17805TIP3 H214925 8.395 8.514 10.023 -0.7598 0.7817 0.0625 17806TIP3 OH214926 11.543 10.862 8.174 -0.0446 -0.0283 0.2185 17806TIP3 H114927 11.599 10.930 8.212 -0.0242 0.8071 -1.2390 17806TIP3 H214928 11.509 10.901 8.094 -0.7364 -1.4344 -0.2010 17807TIP3 OH214929 3.996 7.274 2.020 0.0871 0.1904 -0.4124 17807TIP3 H114930 3.951 7.357 2.035 -0.2844 0.0380 -0.6590 17807TIP3 H214931 4.031 7.250 2.106 0.5922 0.8215 -0.4309 17808TIP3 OH214932 2.551 9.817 10.755 0.1470 0.2014 -0.5890 17808TIP3 H114933 2.586 9.753 10.816 0.4506 0.4534 -0.4967 17808TIP3 H214934 2.587 9.793 10.670 0.4721 0.4063 -0.5095 17809TIP3 OH214935 0.299 10.648 2.040 0.7753 0.4137 -0.2962 17809TIP3 H114936 0.287 10.670 1.948 -1.0839 -0.0407 -0.2116 17809TIP3 H214937 0.259 10.720 2.088 0.9835 0.2470 0.1350 17810TIP3 OH214938 6.094 5.005 1.441 0.6078 -0.2924 -0.1502 17810TIP3 H114939 6.141 4.976 1.520 -1.8421 1.1511 1.9984 17810TIP3 H214940 6.156 5.062 1.396 1.1353 1.2944 2.3932 17811TIP3 OH214941 2.289 6.804 8.156 -0.1832 0.1881 -0.3646 17811TIP3 H114942 2.344 6.726 8.155 -1.3048 -0.6615 -2.1386 17811TIP3 H214943 2.216 6.782 8.213 0.2155 0.5081 0.2823 17812TIP3 OH214944 11.232 3.060 10.139 0.1534 0.0150 -0.2489 17812TIP3 H114945 11.188 3.013 10.210 1.4215 -0.8896 0.0002 17812TIP3 H214946 11.288 2.993 10.099 0.9186 0.9912 -0.8426 17813TIP3 OH214947 1.025 5.447 0.854 -0.1384 0.8153 0.0579 17813TIP3 H114948 1.063 5.462 0.767 0.1041 0.1978 0.0493 17813TIP3 H214949 0.944 5.399 0.837 0.8036 -0.9193 0.2493 17814TIP3 OH214950 11.170 2.195 1.422 -0.1548 -0.1147 -0.2607 17814TIP3 H114951 11.124 2.232 1.347 1.1173 1.0837 -0.4974 17814TIP3 H214952 11.219 2.268 1.459 0.3907 -1.0072 0.8689 17815TIP3 OH214953 1.641 1.483 0.595 0.5909 -0.2940 0.4381 17815TIP3 H114954 1.726 1.514 0.564 1.5264 -1.4556 1.7240 17815TIP3 H214955 1.661 1.404 0.645 -1.4986 -1.9635 -1.1753 17816TIP3 OH214956 11.937 2.472 8.447 0.1841 0.0356 -0.2117 17816TIP3 H114957 11.971 2.521 8.372 0.8587 0.9133 0.6382 17816TIP3 H214958 11.842 2.486 8.444 -0.0085 -1.2211 -1.7575 17817TIP3 OH214959 2.190 12.153 10.616 -0.0273 0.5792 0.5444 17817TIP3 H114960 2.233 12.098 10.550 0.8218 -2.6536 3.4396 17817TIP3 H214961 2.255 0.051 10.638 -0.7266 2.4084 -2.4207 17818TIP3 OH214962 0.062 12.109 7.731 -0.7012 -0.2106 0.0803 17818TIP3 H114963 0.133 12.076 7.676 0.6028 1.5345 0.6200 17818TIP3 H214964 0.069 0.036 7.725 -0.4903 0.0933 3.2041 17819TIP3 OH214965 7.917 3.598 9.967 0.2586 -0.7249 0.7454 17819TIP3 H114966 7.973 3.525 9.991 0.7140 -0.3351 0.8746 17819TIP3 H214967 7.828 3.567 9.987 0.4398 -1.2632 0.7349 17820TIP3 OH214968 6.936 2.058 2.353 0.2345 -0.2383 -0.0212 17820TIP3 H114969 6.924 2.112 2.275 -1.0797 0.2165 0.4684 17820TIP3 H214970 7.009 2.100 2.400 -0.2879 0.6870 -0.0107 17821TIP3 OH214971 11.309 12.144 9.097 0.3791 -0.2140 0.6551 17821TIP3 H114972 11.370 12.125 9.168 0.9894 0.0388 0.2056 17821TIP3 H214973 11.304 12.063 9.047 1.9649 0.3663 -0.5038 17822TIP3 OH214974 0.554 6.179 10.336 0.2232 0.0592 -0.2556 17822TIP3 H114975 0.502 6.123 10.278 0.8228 0.4697 -1.2195 17822TIP3 H214976 0.565 6.127 10.415 -0.6726 -0.4966 -0.4749 17823TIP3 OH214977 0.738 5.629 10.915 -0.7697 -0.4832 0.0508 17823TIP3 H114978 0.720 5.542 10.950 -0.1238 -1.1195 -1.1140 17823TIP3 H214979 0.653 5.671 10.908 -1.1559 -1.2508 0.0640 17824TIP3 OH214980 2.476 9.903 2.721 -0.5865 -1.2051 -0.8359 17824TIP3 H114981 2.417 9.948 2.782 0.0717 -0.7594 -0.5195 17824TIP3 H214982 2.529 9.846 2.776 1.0390 0.2935 -0.7600 17825TIP3 OH214983 6.727 8.995 8.603 0.1090 0.2791 -0.2535 17825TIP3 H114984 6.779 9.049 8.544 -0.4334 1.7338 0.5523 17825TIP3 H214985 6.763 9.015 8.690 -2.8590 2.7673 0.5895 17826TIP3 OH214986 2.844 6.839 1.831 0.1161 0.3078 0.0490 17826TIP3 H114987 2.856 6.750 1.865 -0.3766 0.1411 -0.2017 17826TIP3 H214988 2.790 6.883 1.898 -0.0038 0.2874 -0.0347 17827TIP3 OH214989 7.337 4.702 10.468 -0.3325 0.2453 0.4685 17827TIP3 H114990 7.393 4.749 10.406 -0.7969 1.8123 1.1586 17827TIP3 H214991 7.254 4.751 10.467 -1.8551 -2.1898 -0.7405 17828TIP3 OH214992 8.972 5.461 0.827 0.6125 -0.0907 -0.4869 17828TIP3 H114993 8.951 5.551 0.851 1.1256 0.3247 -1.5238 17828TIP3 H214994 8.890 5.426 0.792 -0.1537 -0.7197 1.7921 17829TIP3 OH214995 1.028 11.638 2.633 0.2934 -0.4056 0.9177 17829TIP3 H114996 0.990 11.628 2.721 -1.7814 -1.8678 -0.0599 17829TIP3 H214997 1.000 11.560 2.586 -2.1045 2.0978 -2.2279 17830TIP3 OH214998 0.708 0.244 6.350 0.0409 0.0787 -0.1892 17830TIP3 H114999 0.689 0.171 6.409 0.7137 0.1968 0.1929 17830TIP3 H215000 0.666 0.320 6.392 -0.6675 -0.0870 -0.5920 17831TIP3 OH215001 7.649 5.685 2.766 -0.7286 0.8698 0.2583 17831TIP3 H115002 7.647 5.599 2.723 -1.4118 0.2142 1.5370 17831TIP3 H215003 7.705 5.673 2.842 1.1340 2.2406 -0.8029 17832TIP3 OH215004 0.128 7.699 9.323 0.1271 -0.6528 -0.2654 17832TIP3 H115005 0.206 7.698 9.268 0.1555 -0.6085 -0.2264 17832TIP3 H215006 0.056 7.679 9.263 0.0723 0.0824 -0.4616 17833TIP3 OH215007 0.650 11.326 1.817 -0.0706 0.1826 0.5993 17833TIP3 H115008 0.606 11.410 1.804 0.1275 0.0426 -1.1016 17833TIP3 H215009 0.723 11.327 1.756 0.4901 -0.8590 1.2233 17834TIP3 OH215010 4.645 8.286 7.618 -0.1777 0.4485 0.4704 17834TIP3 H115011 4.586 8.226 7.573 -0.7661 -0.1230 1.9446 17834TIP3 H215012 4.660 8.357 7.555 -1.5934 0.0932 -0.3154 17835TIP3 OH215013 2.505 9.715 2.177 -0.2840 0.4340 0.4138 17835TIP3 H115014 2.534 9.781 2.241 1.3061 0.3215 -0.1537 17835TIP3 H215015 2.536 9.632 2.214 2.1445 0.5068 -1.2115 17836TIP3 OH215016 7.831 8.561 1.034 -0.3906 0.3154 0.5833 17836TIP3 H115017 7.897 8.629 1.019 0.0312 -0.3755 -0.8380 17836TIP3 H215018 7.881 8.482 1.055 -0.7797 -0.0848 0.0368 17837TIP3 OH215019 11.262 6.734 0.775 -0.4048 0.4933 0.3207 17837TIP3 H115020 11.238 6.826 0.781 0.8587 0.8692 -0.1436 17837TIP3 H215021 11.347 6.734 0.731 0.7792 -0.7141 2.4227 17838TIP3 OH215022 4.400 11.751 11.031 0.1009 0.3574 -0.4700 17838TIP3 H115023 4.321 11.770 10.979 -0.0285 0.3878 -0.2620 17838TIP3 H215024 4.453 11.696 10.973 -0.7677 -0.9886 -0.0323 17839TIP3 OH215025 1.471 1.432 8.625 0.2073 0.5079 -0.1227 17839TIP3 H115026 1.541 1.461 8.683 -0.4155 1.0012 0.3994 17839TIP3 H215027 1.395 1.420 8.683 0.1433 -1.1307 -0.4902 17840TIP3 OH215028 5.166 1.621 2.198 0.3411 0.6811 -0.2950 17840TIP3 H115029 5.170 1.633 2.104 -0.5343 -1.1357 -0.6030 17840TIP3 H215030 5.072 1.627 2.219 -0.0405 -3.0162 -0.2490 17841TIP3 OH215031 4.727 0.507 7.898 -0.1042 0.7089 -0.0719 17841TIP3 H115032 4.672 0.531 7.973 -0.4444 0.0189 -0.0952 17841TIP3 H215033 4.737 0.412 7.905 0.0258 0.6672 -0.7861 17842TIP3 OH215034 10.591 4.882 1.903 0.0836 0.2321 -0.4341 17842TIP3 H115035 10.665 4.939 1.885 0.7006 -0.5468 -0.4399 17842TIP3 H215036 10.631 4.800 1.934 -0.6961 -0.7428 -1.8667 17843TIP3 OH215037 12.006 3.744 9.692 -0.5160 -0.8989 -0.2452 17843TIP3 H115038 11.989 3.696 9.773 -1.0468 1.2030 0.9712 17843TIP3 H215039 11.920 3.776 9.664 -0.0196 0.7548 -0.0215 17844TIP3 OH215040 6.099 1.782 2.896 -0.5233 0.0292 -0.5128 17844TIP3 H115041 6.026 1.729 2.864 -1.5483 1.4275 -0.5831 17844TIP3 H215042 6.061 1.836 2.966 1.1008 -1.2124 1.4481 17845TIP3 OH215043 0.255 0.941 1.702 -0.1310 -0.0299 0.3024 17845TIP3 H115044 0.213 0.942 1.616 0.9887 -0.1804 -0.2677 17845TIP3 H215045 0.201 0.998 1.757 -0.2548 0.9348 -0.7943 17846TIP3 OH215046 7.381 10.318 0.367 -0.1417 0.6411 -0.5405 17846TIP3 H115047 7.464 10.361 0.347 -0.0536 0.4226 -0.6533 17846TIP3 H215048 7.386 10.235 0.321 1.1464 -1.0368 2.3187 17847TIP3 OH215049 7.700 9.144 2.014 -0.1299 -0.0495 -0.4694 17847TIP3 H115050 7.689 9.060 2.058 -0.9589 0.4641 0.3310 17847TIP3 H215051 7.706 9.121 1.921 -1.5185 -0.9175 -0.3737 17848TIP3 OH215052 7.524 0.796 0.284 -0.4079 0.2283 0.1859 17848TIP3 H115053 7.505 0.728 0.349 0.9372 0.2042 0.5801 17848TIP3 H215054 7.594 0.848 0.324 -0.3222 0.8767 -0.7858 17849TIP3 OH215055 5.092 3.527 1.253 0.2785 -0.0049 0.0873 17849TIP3 H115056 5.074 3.465 1.183 1.3051 -0.5699 0.3069 17849TIP3 H215057 5.185 3.513 1.275 1.0037 2.6415 -0.9182 17850TIP3 OH215058 6.683 4.029 10.417 -0.1150 0.0950 -0.5647 17850TIP3 H115059 6.721 3.969 10.482 -0.2466 0.2697 -0.3245 17850TIP3 H215060 6.620 4.081 10.467 -0.8945 -0.4005 -1.0258 17851TIP3 OH215061 3.762 3.569 11.029 -0.5063 -0.8144 0.0584 17851TIP3 H115062 3.755 3.647 10.974 -0.0093 -1.2208 -0.5856 17851TIP3 H215063 3.789 3.603 0.047 -0.1078 -0.2977 -0.2666 17852TIP3 OH215064 6.735 1.201 3.146 0.0577 -0.3353 0.0286 17852TIP3 H115065 6.690 1.183 3.229 0.4404 1.0492 0.5603 17852TIP3 H215066 6.699 1.285 3.118 0.1083 -0.6786 -1.1045 17853TIP3 OH215067 0.363 5.932 10.448 -0.6563 -0.6007 -0.7851 17853TIP3 H115068 0.403 6.004 10.497 -0.4210 0.7042 -2.7881 17853TIP3 H215069 0.290 5.904 10.503 0.0177 0.3011 0.6310 17854TIP3 OH215070 1.167 6.702 2.734 0.0026 -0.1620 0.0279 17854TIP3 H115071 1.123 6.643 2.795 0.1465 -0.0462 0.2442 17854TIP3 H215072 1.202 6.645 2.666 -0.2548 -0.2805 -0.0070 17855TIP3 OH215073 1.749 0.031 0.424 -0.0513 -0.2805 0.0016 17855TIP3 H115074 1.730 12.158 0.339 0.9416 -0.9930 0.1145 17855TIP3 H215075 1.798 0.110 0.402 -1.5704 0.6461 -0.1892 17856TIP3 OH215076 8.372 10.174 9.360 -0.2261 0.3730 -0.3865 17856TIP3 H115077 8.300 10.129 9.404 1.2651 0.3197 2.2067 17856TIP3 H215078 8.344 10.266 9.357 0.0725 0.6077 1.8938 17857TIP3 OH215079 3.348 7.117 9.910 0.4796 0.4558 0.0213 17857TIP3 H115080 3.318 7.133 9.999 -0.1062 0.8922 -0.2479 17857TIP3 H215081 3.427 7.171 9.901 1.8530 -1.2599 0.9738 17858TIP3 OH215082 4.392 5.247 7.668 -0.2763 0.2264 -0.4320 17858TIP3 H115083 4.384 5.152 7.662 -3.0223 0.2523 1.1642 17858TIP3 H215084 4.436 5.263 7.752 1.2041 0.3925 -1.2120 17859TIP3 OH215085 8.745 8.465 2.085 0.0186 -0.2532 -0.6791 17859TIP3 H115086 8.817 8.405 2.065 -0.5574 -0.7545 -1.2807 17859TIP3 H215087 8.749 8.477 2.180 0.5490 -0.7143 -0.6387 17860TIP3 OH215088 10.049 2.804 2.693 -0.8869 0.2763 0.3938 17860TIP3 H115089 9.993 2.755 2.753 -1.8104 0.4751 -0.2835 17860TIP3 H215090 10.129 2.820 2.743 -0.7537 -1.4758 0.8007 17861TIP3 OH215091 1.657 4.076 0.042 0.2770 0.4294 0.3072 17861TIP3 H115092 1.745 4.099 0.074 -0.0225 0.6953 0.9651 17861TIP3 H215093 1.612 4.160 0.032 1.1210 0.6061 -3.2613 17862TIP3 OH215094 5.857 1.934 2.638 -0.3770 0.1075 -0.3165 17862TIP3 H115095 5.811 1.850 2.636 -0.1246 -0.0224 -0.6596 17862TIP3 H215096 5.883 1.949 2.548 0.4991 0.0554 -0.0760 17863TIP3 OH215097 1.542 2.106 2.549 -0.0056 -0.3813 -0.1916 17863TIP3 H115098 1.581 2.097 2.462 -1.4451 2.2082 -1.2416 17863TIP3 H215099 1.563 2.195 2.576 0.9247 -1.3009 2.4643 17864TIP3 OH215100 4.202 10.683 0.195 -0.1586 -0.5245 0.1073 17864TIP3 H115101 4.228 10.601 0.152 1.1464 0.2913 -0.7559 17864TIP3 H215102 4.200 10.747 0.123 -1.0779 0.2254 0.7805 17865TIP3 OH215103 5.460 4.776 8.695 -0.2368 -0.3946 -0.0679 17865TIP3 H115104 5.444 4.720 8.771 1.2876 0.4550 0.9246 17865TIP3 H215105 5.518 4.724 8.639 -0.2472 -0.4885 0.0080 17866TIP3 OH215106 4.184 7.241 1.122 0.4991 0.2701 0.1077 17866TIP3 H115107 4.253 7.295 1.086 1.2860 -1.2457 -0.7819 17866TIP3 H215108 4.220 7.152 1.119 -1.8072 -0.7056 -1.2991 17867TIP3 OH215109 0.565 11.111 2.591 0.2285 0.5908 0.6899 17867TIP3 H115110 0.508 11.035 2.599 1.0406 0.0080 1.1152 17867TIP3 H215111 0.606 11.102 2.505 0.3960 0.4860 0.7788 17868TIP3 OH215112 10.468 6.066 10.666 -0.1832 0.5061 -0.2294 17868TIP3 H115113 10.441 6.089 10.754 0.8496 -0.8439 0.4763 17868TIP3 H215114 10.390 6.030 10.625 -0.4732 0.4271 0.3938 17869TIP3 OH215115 6.134 7.542 0.354 -0.1038 -0.4920 -0.1762 17869TIP3 H115116 6.105 7.591 0.431 -1.2940 -3.5988 1.5312 17869TIP3 H215117 6.222 7.511 0.377 0.2136 -0.0795 -0.7977 17870TIP3 OH215118 9.210 0.255 8.109 0.0112 1.0654 0.0064 17870TIP3 H115119 9.296 0.250 8.151 -0.3125 -0.1540 0.5803 17870TIP3 H215120 9.201 0.346 8.082 0.7662 1.6021 1.4850 17871TIP3 OH215121 3.189 1.034 1.097 -0.5395 -0.7943 -0.2719 17871TIP3 H115122 3.137 1.109 1.124 -0.1858 -1.1181 1.3802 17871TIP3 H215123 3.278 1.069 1.087 -0.6612 -0.6813 -1.0861 17872TIP3 OH215124 11.175 9.292 0.251 -0.1458 -0.1180 0.0683 17872TIP3 H115125 11.269 9.274 0.246 -0.1248 -0.0771 0.3058 17872TIP3 H215126 11.164 9.377 0.209 -0.2128 -0.5569 -0.8399 17873TIP3 OH215127 2.675 2.384 2.731 -0.0816 0.0454 0.3751 17873TIP3 H115128 2.601 2.324 2.744 0.9574 -1.2750 0.4595 17873TIP3 H215129 2.661 2.421 2.644 -0.9834 0.0503 0.5055 17874TIP3 OH215130 8.624 1.738 7.884 -0.0033 -0.4534 0.3107 17874TIP3 H115131 8.673 1.786 7.952 1.3751 -2.1789 0.6162 17874TIP3 H215132 8.612 1.650 7.920 -2.2872 -0.4524 -0.3098 17875TIP3 OH215133 7.179 9.364 2.400 0.9134 -0.6132 -0.5149 17875TIP3 H115134 7.195 9.379 2.306 1.0820 1.0907 -0.2382 17875TIP3 H215135 7.095 9.318 2.403 1.5213 -1.8625 -1.5508 17876TIP3 OH215136 5.265 6.383 2.669 0.3319 -0.0036 -0.0992 17876TIP3 H115137 5.283 6.471 2.635 -1.0119 0.4118 0.2086 17876TIP3 H215138 5.322 6.325 2.617 0.8802 0.9894 -0.6349 17877TIP3 OH215139 10.504 3.858 3.060 -0.2419 0.1648 0.3669 17877TIP3 H115140 10.427 3.882 3.007 0.0739 -0.9895 -0.6464 17877TIP3 H215141 10.553 3.940 3.067 -0.1222 0.2941 -1.4391 17878TIP3 OH215142 7.361 1.561 1.203 0.2316 0.2657 -0.5996 17878TIP3 H115143 7.431 1.624 1.224 0.4844 -0.4584 0.8520 17878TIP3 H215144 7.357 1.504 1.279 -2.6660 0.8981 -0.1704 17879TIP3 OH215145 7.023 0.003 0.096 0.1200 -0.3969 0.8754 17879TIP3 H115146 6.961 12.117 0.144 1.0510 -1.2020 1.2177 17879TIP3 H215147 7.098 12.113 0.081 1.9389 1.2700 2.8787 17880TIP3 OH215148 1.421 0.860 9.553 -0.4398 -0.1528 0.3383 17880TIP3 H115149 1.391 0.917 9.482 -0.1046 0.8182 0.9551 17880TIP3 H215150 1.358 0.877 9.624 -1.2594 -1.7159 0.0289 17881TIP3 OH215151 0.352 3.313 0.978 0.3210 0.0086 -0.2394 17881TIP3 H115152 0.274 3.363 1.003 1.5262 1.2909 1.1249 17881TIP3 H215153 0.319 3.224 0.962 -1.5079 0.6726 -0.3957 17882TIP3 OH215154 11.121 3.342 1.965 -0.8379 -0.4752 0.5344 17882TIP3 H115155 11.084 3.305 2.045 -3.6999 -0.3809 -0.6566 17882TIP3 H215156 11.115 3.272 1.900 -0.6026 0.1430 -0.1723 17883TIP3 OH215157 9.939 8.495 6.728 0.2965 -0.3027 0.1093 17883TIP3 H115158 9.901 8.408 6.714 -0.4216 0.0757 -0.3148 17883TIP3 H215159 10.033 8.478 6.738 0.4398 -0.9498 -1.9187 17884TIP3 OH215160 4.734 2.573 0.355 0.0896 -0.5529 0.1090 17884TIP3 H115161 4.829 2.581 0.351 0.0307 1.3850 1.0265 17884TIP3 H215162 4.705 2.573 0.264 0.8692 0.9397 -0.1670 17885TIP3 OH215163 6.851 12.069 4.168 0.2743 -0.1732 0.1814 17885TIP3 H115164 6.774 12.044 4.117 1.4443 -0.0723 -1.7634 17885TIP3 H215165 6.825 12.059 4.259 -2.2232 0.4793 -0.4062 17886TIP3 OH215166 0.549 4.083 1.643 0.2050 0.4192 0.3054 17886TIP3 H115167 0.579 4.131 1.721 0.8016 1.7610 -0.6992 17886TIP3 H215168 0.516 4.152 1.585 -0.7514 -0.6186 -0.4021 17887TIP3 OH215169 11.457 7.288 9.997 -0.4763 0.3364 -0.6265 17887TIP3 H115170 11.378 7.340 9.983 -0.6926 0.8822 2.0430 17887TIP3 H215171 11.431 7.223 10.062 0.9833 -0.1295 -0.4794 17888TIP3 OH215172 0.230 1.400 9.273 -0.4239 0.0517 0.3985 17888TIP3 H115173 0.286 1.330 9.305 -0.6373 -0.2629 0.0776 17888TIP3 H215174 0.286 1.452 9.216 -0.7238 -0.8681 -0.7761 17889TIP3 OH215175 0.635 9.331 1.873 -0.6277 -0.1048 0.6615 17889TIP3 H115176 0.554 9.286 1.850 -1.4184 1.2632 0.6584 17889TIP3 H215177 0.607 9.418 1.901 0.9167 0.8797 -0.6428 17890TIP3 OH215178 11.365 6.271 9.547 -0.4527 -0.4644 -0.0982 17890TIP3 H115179 11.424 6.273 9.622 0.0222 2.2662 -0.4252 17890TIP3 H215180 11.421 6.248 9.473 -0.3103 -0.3062 -0.0397 17891TIP3 OH215181 1.049 6.707 7.492 -0.4407 -0.5465 0.7236 17891TIP3 H115182 0.962 6.712 7.530 -1.5542 -0.6189 -1.6611 17891TIP3 H215183 1.036 6.670 7.404 1.8984 -0.0352 0.0722 17892TIP3 OH215184 8.743 1.898 2.627 -0.4380 -0.6644 -0.5753 17892TIP3 H115185 8.665 1.948 2.607 -0.8403 -1.3345 -0.7163 17892TIP3 H215186 8.722 1.808 2.600 0.7035 -0.6883 -1.4526 17893TIP3 OH215187 11.258 5.203 9.779 0.1366 0.4629 -0.2112 17893TIP3 H115188 11.306 5.284 9.760 -0.9001 1.4931 1.2970 17893TIP3 H215189 11.168 5.222 9.753 -0.0334 -0.3687 -0.2533 17894TIP3 OH215190 9.137 0.137 9.273 -0.5647 -1.1938 -0.1993 17894TIP3 H115191 9.217 0.101 9.312 0.0486 0.4794 0.1981 17894TIP3 H215192 9.066 0.088 9.313 -0.0215 0.7734 3.6399 17895TIP3 OH215193 8.198 3.481 8.788 -0.7483 0.1120 -0.0072 17895TIP3 H115194 8.178 3.392 8.819 2.3864 -0.0817 1.8583 17895TIP3 H215195 8.146 3.538 8.845 -0.6494 -0.4550 0.6601 17896TIP3 OH215196 0.390 7.724 2.580 -0.5412 -0.1314 0.0995 17896TIP3 H115197 0.338 7.805 2.579 0.9866 0.9509 1.5993 17896TIP3 H215198 0.376 7.688 2.667 -2.1067 -2.1732 -0.9276 17897TIP3 OH215199 8.386 8.466 2.020 0.0308 -0.0831 -0.2972 17897TIP3 H115200 8.309 8.522 2.015 0.7797 0.9114 -1.1244 17897TIP3 H215201 8.382 8.428 2.107 0.5996 2.9051 1.1515 17898TIP3 OH215202 10.321 8.037 9.984 -0.8413 -0.6548 0.0935 17898TIP3 H115203 10.301 8.089 10.062 -0.9612 0.1845 -0.4836 17898TIP3 H215204 10.415 8.049 9.971 -0.8325 -0.7491 0.0698 17899TIP3 OH215205 1.559 6.566 9.965 0.1518 1.1036 -0.3347 17899TIP3 H115206 1.496 6.505 9.924 -2.3961 1.5372 2.5735 17899TIP3 H215207 1.621 6.509 10.010 -1.2985 0.5324 1.0676 17900TIP3 OH215208 5.444 5.855 9.509 0.1908 0.3103 -0.1207 17900TIP3 H115209 5.436 5.950 9.508 -1.2879 0.2036 0.0426 17900TIP3 H215210 5.531 5.838 9.473 0.0806 1.6847 -1.1158 17901TIP3 OH215211 8.730 0.849 10.989 -0.4761 0.3419 0.1357 17901TIP3 H115212 8.642 0.843 11.026 -1.7320 1.0663 -2.4822 17901TIP3 H215213 8.765 0.760 10.993 -1.5627 -0.0748 0.6559 17902TIP3 OH215214 8.337 6.360 2.109 0.4897 0.1596 0.2698 17902TIP3 H115215 8.311 6.344 2.018 0.7393 0.8920 0.0652 17902TIP3 H215216 8.312 6.280 2.155 -2.3218 0.8296 0.1218 17903TIP3 OH215217 2.567 3.762 8.886 -0.3675 -0.1224 0.1870 17903TIP3 H115218 2.498 3.818 8.922 0.1512 -0.4093 1.6927 17903TIP3 H215219 2.642 3.821 8.874 -1.0469 0.3595 -2.1771 17904TIP3 OH215220 5.769 9.988 8.454 0.2048 0.2572 -0.1481 17904TIP3 H115221 5.764 10.035 8.536 -3.1253 -1.6322 0.9167 17904TIP3 H215222 5.679 9.959 8.436 1.0172 -0.6440 -3.7283 17905TIP3 OH215223 7.799 1.919 10.865 0.1661 0.0094 -0.4893 17905TIP3 H115224 7.735 1.863 10.821 -0.4137 1.0558 -1.0171 17905TIP3 H215225 7.881 1.903 10.819 0.1013 -0.6687 -0.3902 17906TIP3 OH215226 1.383 0.985 10.212 -0.0559 -0.1253 -0.1568 17906TIP3 H115227 1.383 0.976 10.307 -0.0638 1.0016 -0.0399 17906TIP3 H215228 1.400 0.896 10.179 0.5217 -0.4139 0.8987 17907TIP3 OH215229 6.012 3.390 8.751 -0.4394 -0.8564 0.1135 17907TIP3 H115230 5.957 3.361 8.824 -2.0444 0.5832 -0.4737 17907TIP3 H215231 6.055 3.469 8.783 -0.3650 -0.7908 -0.1460 17908TIP3 OH215232 6.622 3.090 10.885 -0.5914 -0.0122 -0.2556 17908TIP3 H115233 6.559 3.094 10.957 1.3991 1.1812 1.5625 17908TIP3 H215234 6.586 3.025 10.825 -4.0956 1.4074 0.0467 17909TIP3 OH215235 0.741 5.602 8.765 -0.2949 0.6073 0.4142 17909TIP3 H115236 0.792 5.544 8.709 1.8512 0.4721 2.3799 17909TIP3 H215237 0.769 5.581 8.854 -3.7796 0.5784 1.6724 17910TIP3 OH215238 10.410 8.698 8.309 -0.4771 0.1976 0.0247 17910TIP3 H115239 10.320 8.710 8.341 -0.6519 0.9156 -0.7103 17910TIP3 H215240 10.400 8.652 8.226 -0.2814 1.5771 -0.7916 17911TIP3 OH215241 10.600 1.199 1.937 0.0977 -0.6302 0.8107 17911TIP3 H115242 10.517 1.241 1.913 1.1756 1.6680 0.8975 17911TIP3 H215243 10.645 1.186 1.854 0.9919 1.1597 0.9697 17912TIP3 OH215244 5.067 3.513 9.612 0.4897 0.0200 -0.1892 17912TIP3 H115245 5.159 3.508 9.585 0.2982 -1.2588 -0.6557 17912TIP3 H215246 5.060 3.451 9.685 0.1292 0.5754 0.2584 17913TIP3 OH215247 8.173 8.468 0.044 -0.7061 0.1094 0.0014 17913TIP3 H115248 8.108 8.451 0.113 -1.5421 -1.7937 -1.1960 17913TIP3 H215249 8.194 8.382 0.009 1.8022 0.7845 -0.3099 17914TIP3 OH215250 11.669 4.306 1.745 -0.2935 0.0438 -0.1238 17914TIP3 H115251 11.671 4.303 1.650 0.5811 0.7971 -0.1408 17914TIP3 H215252 11.670 4.214 1.772 1.1158 -0.1690 -0.8324 17915TIP3 OH215253 2.099 5.976 10.914 -0.5075 0.2052 0.3452 17915TIP3 H115254 2.170 5.992 10.976 -0.3067 -0.1583 0.2097 17915TIP3 H215255 2.028 5.940 10.967 -0.2908 -0.2241 0.3393 17916TIP3 OH215256 4.830 4.040 1.666 -0.5332 -0.7327 -0.2870 17916TIP3 H115257 4.799 3.970 1.609 1.1337 -1.1898 -0.6838 17916TIP3 H215258 4.914 4.066 1.630 -0.5797 0.6950 0.5382 17917TIP3 OH215259 2.805 6.326 1.303 0.2998 -0.2498 0.3157 17917TIP3 H115260 2.849 6.373 1.373 -1.5204 1.7852 0.2008 17917TIP3 H215261 2.721 6.370 1.293 -0.8253 -2.4855 -1.0195 17918TIP3 OH215262 1.143 2.307 9.759 0.3858 -1.0178 -0.2078 17918TIP3 H115263 1.213 2.320 9.695 -0.8221 -0.2935 -1.4277 17918TIP3 H215264 1.179 2.342 9.841 1.1357 0.1672 -1.0161 17919TIP3 OH215265 1.554 0.666 1.034 -0.3144 -0.0525 0.1898 17919TIP3 H115266 1.603 0.585 1.026 1.1516 0.8105 0.0320 17919TIP3 H215267 1.514 0.662 1.121 0.2024 -0.6988 0.4041 17920TIP3 OH215268 11.260 1.146 0.784 -0.1372 -0.1791 0.3599 17920TIP3 H115269 11.315 1.172 0.709 0.3005 -0.5339 0.5517 17920TIP3 H215270 11.314 1.084 0.832 -1.0230 -1.1831 0.0988 17921TIP3 OH215271 4.087 2.574 10.864 0.0266 -0.9936 0.6989 17921TIP3 H115272 4.032 2.587 10.786 1.7286 -0.4126 -0.4638 17921TIP3 H215273 4.027 2.585 10.937 -0.9922 2.2717 -0.4230 17922TIP3 OH215274 11.868 2.985 9.958 0.0288 -0.7352 -0.2912 17922TIP3 H115275 11.823 3.063 9.991 -0.4709 -1.4537 0.8140 17922TIP3 H215276 11.865 2.994 9.863 2.0077 1.6934 -0.1994 17923TIP3 OH215277 8.440 11.154 1.592 0.2271 -0.1104 0.1863 17923TIP3 H115278 8.501 11.180 1.662 -0.7316 -0.9423 1.3871 17923TIP3 H215279 8.492 11.096 1.536 1.1983 1.0825 -0.1988 17924TIP3 OH215280 9.867 4.339 1.677 -0.1968 -0.2401 0.5031 17924TIP3 H115281 9.813 4.354 1.599 1.5355 0.2655 -0.6569 17924TIP3 H215282 9.896 4.249 1.669 0.5824 0.0362 0.1610 17925TIP3 OH215283 4.256 10.164 1.774 0.0461 0.1846 0.7026 17925TIP3 H115284 4.194 10.180 1.845 -0.3293 2.1830 -0.0048 17925TIP3 H215285 4.314 10.240 1.774 0.3300 0.0109 -0.8224 17926TIP3 OH215286 8.722 5.210 7.880 0.0851 0.5072 0.2090 17926TIP3 H115287 8.780 5.267 7.931 0.3058 0.1193 0.4001 17926TIP3 H215288 8.769 5.126 7.876 -0.2933 0.3015 0.0453 17927TIP3 OH215289 2.405 10.654 0.167 -0.4858 0.3755 0.2508 17927TIP3 H115290 2.375 10.597 0.096 -1.0183 -0.4864 1.1387 17927TIP3 H215291 2.495 10.676 0.143 -0.4511 -0.4095 -0.3788 17928TIP3 OH215292 10.910 8.334 8.783 -0.1903 0.7566 0.1264 17928TIP3 H115293 10.819 8.364 8.778 0.4462 3.0382 0.9635 17928TIP3 H215294 10.930 8.335 8.876 0.7866 0.6362 -0.0800 17929TIP3 OH215295 9.741 3.549 0.786 0.5441 0.0483 -0.1089 17929TIP3 H115296 9.696 3.588 0.862 1.6696 2.1067 -0.4242 17929TIP3 H215297 9.824 3.596 0.782 0.8443 -0.5971 -2.1460 17930TIP3 OH215298 1.772 8.532 1.180 -0.0063 -0.3120 -1.0931 17930TIP3 H115299 1.847 8.484 1.215 -1.5292 -1.7265 0.3924 17930TIP3 H215300 1.707 8.531 1.251 -0.7727 2.5189 -1.6196 17931TIP3 OH215301 7.570 6.001 2.388 -0.0831 0.0062 -0.5649 17931TIP3 H115302 7.589 6.092 2.367 -1.2064 0.1952 -0.8186 17931TIP3 H215303 7.489 6.004 2.438 -0.7975 -0.9329 -1.6000 17932TIP3 OH215304 8.915 2.005 0.758 0.1690 -0.1498 0.3390 17932TIP3 H115305 8.967 2.009 0.678 -0.2648 0.7242 0.0917 17932TIP3 H215306 8.885 1.914 0.762 0.1796 -0.2026 -0.5043 17933TIP3 OH215307 8.153 4.936 9.508 0.1425 -0.3161 0.3109 17933TIP3 H115308 8.203 4.962 9.431 -1.5070 -0.8315 -1.0055 17933TIP3 H215309 8.091 5.008 9.522 -1.4860 -1.4462 -0.6612 17934TIP3 OH215310 5.982 11.435 2.872 -0.2416 0.1047 -0.2229 17934TIP3 H115311 5.974 11.528 2.894 0.7222 -0.0923 1.1179 17934TIP3 H215312 5.892 11.403 2.871 -0.4871 0.4758 2.2300 17935TIP3 OH215313 5.654 8.958 9.907 0.2912 0.5312 0.5407 17935TIP3 H115314 5.729 8.908 9.939 -0.5302 0.2667 2.1679 17935TIP3 H215315 5.640 9.026 9.973 -0.4024 1.0774 -0.1483 17936TIP3 OH215316 3.101 1.236 9.733 0.2938 0.3736 0.0504 17936TIP3 H115317 3.171 1.236 9.668 0.5721 -2.5443 0.2018 17936TIP3 H215318 3.118 1.313 9.787 1.4925 1.5029 -1.8070 17937TIP3 OH215319 3.098 10.736 1.251 0.3752 0.0338 -0.3268 17937TIP3 H115320 3.124 10.806 1.311 -0.1374 1.0224 -1.2165 17937TIP3 H215321 3.007 10.717 1.274 0.5865 -0.5329 0.0742 17938TIP3 OH215322 9.330 3.340 9.558 -0.4448 0.2738 0.2529 17938TIP3 H115323 9.364 3.315 9.643 -0.6080 0.6471 0.4305 17938TIP3 H215324 9.370 3.424 9.539 -0.2803 0.1152 -0.1160 17939TIP3 OH215325 9.752 11.831 3.320 0.1702 -0.1049 0.2915 17939TIP3 H115326 9.692 11.834 3.395 -1.6307 0.0451 -1.0713 17939TIP3 H215327 9.809 11.756 3.338 -1.2641 -1.0617 1.0665 17940TIP3 OH215328 7.006 1.287 8.249 0.0187 -0.1781 -0.1467 17940TIP3 H115329 7.056 1.256 8.174 -1.0325 0.7237 -1.2725 17940TIP3 H215330 6.923 1.239 8.245 0.4331 -1.0660 1.2166 17941TIP3 OH215331 1.344 10.010 8.883 0.0177 -0.4557 0.9224 17941TIP3 H115332 1.308 9.950 8.818 -0.4634 0.9052 -0.0870 17941TIP3 H215333 1.347 9.957 8.964 -1.4368 -1.5028 0.3373 17942TIP3 OH215334 11.300 7.162 2.623 -0.3891 -0.0460 -0.4526 17942TIP3 H115335 11.304 7.122 2.710 -0.0188 -0.0116 -0.4538 17942TIP3 H215336 11.390 7.188 2.604 -0.5201 0.2165 -0.7214 17943TIP3 OH215337 8.954 10.961 8.928 -0.5461 0.2915 -0.5386 17943TIP3 H115338 9.019 10.891 8.933 -0.6956 0.2438 1.1799 17943TIP3 H215339 8.921 10.957 8.838 1.3772 -0.0769 -1.2838 17944TIP3 OH215340 2.303 6.195 2.595 -0.1156 -0.3888 -0.5210 17944TIP3 H115341 2.233 6.147 2.641 0.7571 -0.8226 0.3823 17944TIP3 H215342 2.356 6.127 2.554 2.3309 -0.4845 2.4380 17945TIP3 OH215343 3.079 11.918 0.656 -1.1700 0.0204 -0.6653 17945TIP3 H115344 3.028 11.839 0.674 -0.4586 -0.0466 1.3525 17945TIP3 H215345 3.148 11.890 0.596 -1.0917 -0.8383 -0.1896 17946TIP3 OH215346 8.043 2.193 0.677 0.4299 0.0513 -0.1565 17946TIP3 H115347 8.129 2.231 0.661 -0.1686 1.8246 0.5632 17946TIP3 H215348 8.041 2.114 0.623 2.8727 -0.6055 0.6338 17947TIP3 OH215349 6.689 2.593 2.824 -0.4599 0.2703 -0.9353 17947TIP3 H115350 6.680 2.520 2.763 1.3812 0.0047 -0.9368 17947TIP3 H215351 6.753 2.651 2.783 2.1534 -0.7416 1.4060 17948TIP3 OH215352 8.699 4.073 9.033 -0.1776 0.3106 -0.3149 17948TIP3 H115353 8.729 4.063 9.123 -0.2861 1.4625 -0.1446 17948TIP3 H215354 8.774 4.048 8.979 -0.4502 -1.4644 0.0627 17949TIP3 OH215355 1.193 9.932 2.713 0.2789 -0.3108 0.2123 17949TIP3 H115356 1.168 9.840 2.722 -0.7109 0.0480 1.4827 17949TIP3 H215357 1.198 9.964 2.803 2.5933 0.4043 -0.0953 17950TIP3 OH215358 2.136 8.249 0.507 0.5269 -0.2591 -0.0855 17950TIP3 H115359 2.126 8.308 0.432 -2.1754 -0.2382 0.1814 17950TIP3 H215360 2.186 8.299 0.571 -1.7960 1.9447 0.1954 17951TIP3 OH215361 7.370 2.913 0.112 -0.4290 0.6160 -0.3424 17951TIP3 H115362 7.283 2.936 0.145 0.0482 0.3346 1.2297 17951TIP3 H215363 7.430 2.957 0.172 0.4910 -1.6267 0.5089 17952TIP3 OH215364 1.689 0.647 9.852 0.6584 -0.6628 0.5971 17952TIP3 H115365 1.660 0.566 9.893 1.1480 -1.2425 -0.1584 17952TIP3 H215366 1.653 0.717 9.907 0.2445 -1.3889 1.2668 17953TIP3 OH215367 1.682 7.035 10.401 -0.5272 0.4658 0.1965 17953TIP3 H115368 1.702 7.109 10.458 1.4319 -0.1665 0.4217 17953TIP3 H215369 1.676 6.960 10.461 0.2643 0.0143 -0.2577 17954TIP3 OH215370 3.143 8.037 10.270 0.0041 -0.1458 -0.3163 17954TIP3 H115371 3.160 7.943 10.262 -0.7579 -0.3038 -0.1321 17954TIP3 H215372 3.212 8.069 10.329 0.3985 -0.5447 -0.5552 17955TIP3 OH215373 10.055 2.306 1.504 -0.1643 -0.6814 0.0420 17955TIP3 H115374 10.077 2.219 1.469 0.1801 -0.2814 -0.7477 17955TIP3 H215375 10.105 2.312 1.585 -0.7949 -1.5274 0.5194 17956TIP3 OH215376 6.325 4.096 2.569 0.0496 -0.0013 -0.0418 17956TIP3 H115377 6.365 4.164 2.516 1.4749 -0.4724 0.3723 17956TIP3 H215378 6.270 4.047 2.508 1.9840 -0.8052 -1.2634 17957TIP3 OH215379 4.233 7.562 2.174 0.0339 -0.7761 0.0196 17957TIP3 H115380 4.166 7.527 2.232 -0.4674 2.1440 1.3616 17957TIP3 H215381 4.292 7.610 2.231 1.1627 -0.1723 -1.5738 17958TIP3 OH215382 1.261 3.509 1.811 0.0490 0.4040 1.0675 17958TIP3 H115383 1.325 3.569 1.850 -1.1895 1.3949 1.6452 17958TIP3 H215384 1.314 3.437 1.778 1.7066 2.1514 -0.3691 17959TIP3 OH215385 1.571 1.893 8.420 -0.1204 -0.4849 0.1600 17959TIP3 H115386 1.503 1.959 8.414 -0.2437 -0.5359 0.9490 17959TIP3 H215387 1.531 1.814 8.383 0.3558 0.1085 -1.7059 17960TIP3 OH215388 0.474 0.592 0.154 0.2756 -0.5333 0.7053 17960TIP3 H115389 0.427 0.662 0.110 -0.0427 -1.5353 -0.5951 17960TIP3 H215390 0.411 0.558 0.218 0.0260 -0.3964 0.5349 17961TIP3 OH215391 6.850 5.606 8.045 -0.0418 0.6299 0.6144 17961TIP3 H115392 6.915 5.587 8.112 -1.1584 1.0274 1.8459 17961TIP3 H215393 6.901 5.626 7.967 1.2776 -1.4763 0.8604 17962TIP3 OH215394 4.630 4.758 0.429 -0.5078 0.2654 0.9646 17962TIP3 H115395 4.610 4.836 0.481 1.9759 1.0448 0.8772 17962TIP3 H215396 4.700 4.714 0.477 -0.4880 -0.8222 -0.0146 17963TIP3 OH215397 5.531 8.395 11.009 0.4552 0.3159 0.3344 17963TIP3 H115398 5.474 8.327 10.973 0.3681 0.7559 -0.3900 17963TIP3 H215399 5.585 8.349 0.006 -0.3659 -0.2067 0.6710 17964TIP3 OH215400 0.558 9.535 1.529 0.2423 -0.5416 0.0907 17964TIP3 H115401 0.481 9.536 1.585 0.1407 0.7662 -0.0390 17964TIP3 H215402 0.626 9.493 1.582 0.9717 3.1182 2.4331 17965TIP3 OH215403 8.316 12.095 10.008 0.2181 -0.1793 -0.0379 17965TIP3 H115404 8.329 0.013 9.966 1.1451 0.0111 0.5998 17965TIP3 H215405 8.229 12.100 10.046 -1.3436 -0.9223 -3.1803 17966TIP3 OH215406 10.052 12.127 1.727 0.4293 0.3625 -0.6501 17966TIP3 H115407 10.043 0.040 1.778 0.0550 0.4831 -0.8999 17966TIP3 H215408 10.081 12.062 1.790 1.4399 0.8553 -0.5888 17967TIP3 OH215409 7.362 0.523 10.641 -0.2576 -0.3116 -0.4962 17967TIP3 H115410 7.288 0.490 10.590 0.2778 -1.5892 -0.4909 17967TIP3 H215411 7.437 0.474 10.607 0.3831 0.0637 0.3472 17968TIP3 OH215412 4.983 4.658 0.151 -0.0999 -0.4823 0.0085 17968TIP3 H115413 4.978 4.726 0.218 3.2532 2.7336 -2.5557 17968TIP3 H215414 4.937 4.695 0.076 0.4042 -1.7509 -0.9518 17969TIP3 OH215415 3.952 6.583 8.287 0.3668 -0.1514 0.7225 17969TIP3 H115416 3.950 6.678 8.279 0.1975 -0.0474 1.9410 17969TIP3 H215417 3.989 6.566 8.373 0.9605 -1.2120 0.2866 17970TIP3 OH215418 4.693 11.066 0.361 -0.0700 -0.1816 -0.1784 17970TIP3 H115419 4.660 10.988 0.407 -1.2662 1.0189 1.1253 17970TIP3 H215420 4.673 11.050 0.269 -0.2247 -1.4457 0.0524 17971TIP3 OH215421 4.305 9.622 0.316 0.2271 -0.2245 0.0208 17971TIP3 H115422 4.247 9.696 0.303 -0.3589 -0.7922 -0.6522 17971TIP3 H215423 4.393 9.660 0.316 -0.1530 0.8312 2.3807 17972TIP3 OH215424 8.167 4.163 3.559 -0.0310 -0.4446 -0.0283 17972TIP3 H115425 8.251 4.206 3.544 -0.2088 0.7683 2.0549 17972TIP3 H215426 8.174 4.080 3.512 2.6900 -0.7840 0.7878 17973TIP3 OH215427 3.151 7.610 1.148 -0.2235 0.2899 0.2307 17973TIP3 H115428 3.221 7.605 1.082 -0.6440 0.2701 -0.2236 17973TIP3 H215429 3.179 7.550 1.217 -0.1004 -0.2201 -0.2518 17974TIP3 OH215430 8.991 7.464 7.682 -0.0522 0.2675 -0.3336 17974TIP3 H115431 8.931 7.525 7.725 1.9542 2.6040 -0.6246 17974TIP3 H215432 9.060 7.449 7.747 -0.1458 -1.1698 -0.5367 17975TIP3 OH215433 10.676 4.790 10.560 -0.1153 -0.2968 -0.0534 17975TIP3 H115434 10.620 4.848 10.510 0.4357 0.4756 0.2131 17975TIP3 H215435 10.760 4.791 10.514 0.5102 0.7026 1.0477 17976TIP3 OH215436 2.533 8.649 9.670 0.3660 0.0710 0.0102 17976TIP3 H115437 2.593 8.593 9.718 0.4293 0.8135 0.8312 17976TIP3 H215438 2.447 8.610 9.684 0.5591 -0.5549 -0.5231 17977TIP3 OH215439 11.013 8.550 8.991 0.4202 0.2292 0.0998 17977TIP3 H115440 10.980 8.465 9.021 1.7287 -1.0300 -1.7836 17977TIP3 H215441 11.102 8.555 9.027 0.3074 0.8651 0.2946 17978TIP3 OH215442 7.894 8.245 10.001 0.4035 0.7304 0.0189 17978TIP3 H115443 7.936 8.195 9.931 0.7990 -0.2717 0.9410 17978TIP3 H215444 7.894 8.186 10.076 1.4098 2.3137 1.3348 17979TIP3 OH215445 11.115 7.100 7.570 0.3096 -0.0450 -0.2098 17979TIP3 H115446 11.043 7.039 7.557 -0.6070 0.9286 0.1391 17979TIP3 H215447 11.137 7.092 7.663 -0.1065 0.4518 -0.0623 17980TIP3 OH215448 5.628 10.170 3.178 -0.4245 -0.2255 -0.2278 17980TIP3 H115449 5.690 10.107 3.140 0.9509 0.4549 0.7772 17980TIP3 H215450 5.545 10.153 3.133 0.7993 -0.2823 -2.6481 17981TIP3 OH215451 5.116 9.145 1.404 -0.0708 0.6095 -0.7623 17981TIP3 H115452 5.135 9.131 1.311 -2.8688 2.2568 -1.6815 17981TIP3 H215453 5.091 9.058 1.436 -2.0357 0.5098 -2.3837 17982TIP3 OH215454 3.617 7.891 4.326 0.2246 -0.2235 -0.1606 17982TIP3 H115455 3.704 7.852 4.316 0.2195 -0.0732 -0.8629 17982TIP3 H215456 3.558 7.817 4.337 0.1805 -0.4555 -1.7294 17983TIP3 OH215457 2.668 8.859 2.994 -0.3571 0.2821 -0.0400 17983TIP3 H115458 2.625 8.793 2.940 -0.8654 0.1495 0.5183 17983TIP3 H215459 2.727 8.809 3.050 1.6237 0.5666 -1.7558 17984TIP3 OH215460 11.201 2.144 2.147 -0.3117 -0.5050 -0.1867 17984TIP3 H115461 11.178 2.220 2.094 2.0642 -0.0164 -0.5998 17984TIP3 H215462 11.131 2.138 2.212 -0.3653 2.2354 0.0890 17985TIP3 OH215463 2.502 7.048 2.648 0.3867 0.1910 0.1948 17985TIP3 H115464 2.553 7.074 2.571 1.6002 1.3089 1.3145 17985TIP3 H215465 2.418 7.020 2.613 0.6245 1.4159 -1.4881 17986TIP3 OH215466 12.073 5.912 4.249 0.4958 0.1505 -0.0672 17986TIP3 H115467 12.085 5.841 4.312 -0.0736 -0.5143 -0.6927 17986TIP3 H215468 11.982 5.906 4.222 0.4137 1.1818 -0.0699 17987TIP3 OH215469 7.327 1.674 3.109 -0.0191 -0.4223 0.2153 17987TIP3 H115470 7.359 1.638 3.027 0.1309 1.2267 -0.4854 17987TIP3 H215471 7.369 1.760 3.116 -0.7807 -0.1215 1.5407 17988TIP3 OH215472 6.000 2.157 2.814 0.3310 -0.3065 -0.1286 17988TIP3 H115473 6.037 2.216 2.748 0.2943 0.6702 0.6978 17988TIP3 H215474 5.974 2.079 2.764 2.7198 -0.7273 -0.8793 17989TIP3 OH215475 4.712 5.430 2.280 0.1038 0.1780 -0.3599 17989TIP3 H115476 4.667 5.508 2.248 2.0046 1.8038 0.6756 17989TIP3 H215477 4.702 5.432 2.375 0.3079 -0.7610 -0.3042 17990TIP3 OH215478 0.767 4.250 9.399 -0.7962 -0.3279 -0.1202 17990TIP3 H115479 0.849 4.206 9.422 -1.2237 -1.6815 -1.0633 17990TIP3 H215480 0.736 4.203 9.322 -2.2261 0.4701 -0.0541 17991TIP3 OH215481 7.121 3.169 1.719 0.0158 -0.5650 -0.5404 17991TIP3 H115482 7.148 3.254 1.752 -1.5217 -0.2932 0.0617 17991TIP3 H215483 7.038 3.185 1.675 -1.4566 -2.0907 1.5293 17992TIP3 OH215484 6.217 8.598 2.454 -0.4861 -0.6987 0.3237 17992TIP3 H115485 6.260 8.512 2.452 0.2013 -0.3594 -0.8647 17992TIP3 H215486 6.274 8.653 2.400 -0.9894 0.4732 0.9682 17993TIP3 OH215487 1.814 3.158 3.366 0.3169 -0.5684 -0.1638 17993TIP3 H115488 1.880 3.164 3.297 0.4400 1.1122 0.0570 17993TIP3 H215489 1.864 3.160 3.448 0.0958 -1.0906 -0.0154 17994TIP3 OH215490 6.336 4.184 4.174 0.2191 -0.0667 0.4934 17994TIP3 H115491 6.268 4.140 4.225 -0.3523 -0.1922 -0.3542 17994TIP3 H215492 6.361 4.121 4.108 2.1283 -0.5260 1.5767 17995TIP3 OH215493 7.785 5.340 9.332 -0.0808 0.5539 -0.9633 17995TIP3 H115494 7.825 5.400 9.394 1.8566 -0.6560 -0.9721 17995TIP3 H215495 7.858 5.300 9.285 -1.2707 -1.7919 -0.9771 17996TIP3 OH215496 4.032 11.117 2.175 -0.0448 -0.0332 0.7788 17996TIP3 H115497 3.949 11.159 2.198 1.0692 2.2610 0.8061 17996TIP3 H215498 4.087 11.188 2.143 1.6611 -1.6374 -0.0391 17997TIP3 OH215499 7.779 5.755 1.563 0.1351 -0.2805 0.1630 17997TIP3 H115500 7.705 5.723 1.511 0.3521 0.1952 -0.4466 17997TIP3 H215501 7.794 5.686 1.628 -0.8329 -0.3836 0.2912 17998TIP3 OH215502 6.536 11.783 8.781 -0.4534 0.8543 0.4278 17998TIP3 H115503 6.512 11.793 8.689 -0.5277 1.4178 0.5003 17998TIP3 H215504 6.600 11.853 8.796 2.4009 -1.4664 -0.1297 17999TIP3 OH215505 8.135 4.548 0.205 0.2189 -0.1011 0.0439 17999TIP3 H115506 8.095 4.470 0.166 0.6874 0.4128 -1.5144 17999TIP3 H215507 8.229 4.535 0.194 0.2723 1.1890 -1.2971 18000TIP3 OH215508 0.106 5.777 1.325 -1.0128 0.0397 -0.0124 18000TIP3 H115509 0.178 5.727 1.363 0.6335 3.2206 1.5170 18000TIP3 H215510 0.130 5.787 1.232 -0.9426 -1.2278 -0.1415 18001TIP3 OH215511 2.396 4.870 0.293 -0.0793 -0.7058 -0.8972 18001TIP3 H115512 2.319 4.898 0.244 -0.6245 -3.1246 -1.5490 18001TIP3 H215513 2.361 4.817 0.365 0.8765 0.2616 0.3341 18002TIP3 OH215514 11.206 6.063 6.876 0.1926 0.3972 -0.6115 18002TIP3 H115515 11.182 6.057 6.969 -1.0077 1.3642 -0.8479 18002TIP3 H215516 11.130 6.027 6.829 0.9325 -0.4161 -1.2264 18003TIP3 OH215517 0.638 4.412 8.426 0.0106 0.0546 -0.1205 18003TIP3 H115518 0.544 4.408 8.406 -0.6218 0.2969 2.3884 18003TIP3 H215519 0.662 4.322 8.450 0.3264 0.0585 -0.4224 18004TIP3 OH215520 8.908 11.890 9.135 -0.5487 0.0415 0.3111 18004TIP3 H115521 8.995 11.852 9.135 0.3326 1.7716 2.8802 18004TIP3 H215522 8.866 11.855 9.213 -1.3147 0.9324 0.3180 18005TIP3 OH215523 11.049 12.067 8.736 -0.6717 -0.0219 -0.0760 18005TIP3 H115524 10.975 12.010 8.755 0.2858 -1.1804 0.3369 18005TIP3 H215525 11.115 12.009 8.698 0.3546 0.7983 0.3826 18006TIP3 OH215526 3.894 4.283 9.466 0.6374 -0.4809 -0.2438 18006TIP3 H115527 3.838 4.206 9.478 1.8005 -1.2671 0.3666 18006TIP3 H215528 3.979 4.255 9.499 1.7013 0.3040 -2.1813 18007TIP3 OH215529 10.975 6.583 2.126 -0.4082 0.2525 -0.8627 18007TIP3 H115530 10.930 6.662 2.096 -1.8052 -1.4282 -3.6251 18007TIP3 H215531 11.003 6.539 2.046 1.1269 -1.6479 0.6036 18008TIP3 OH215532 10.943 1.749 10.381 0.2114 -0.1754 1.0704 18008TIP3 H115533 10.962 1.833 10.338 1.9201 0.0507 2.1897 18008TIP3 H215534 10.898 1.774 10.462 0.8560 -0.3280 1.4768 18009TIP3 OH215535 8.282 5.860 8.549 -0.0744 0.0004 -0.5692 18009TIP3 H115536 8.361 5.866 8.495 -0.3294 0.6931 -0.8737 18009TIP3 H215537 8.293 5.929 8.615 -1.8689 2.3645 -2.5543 18010TIP3 OH215538 11.897 1.988 9.340 0.0127 0.1872 -0.5494 18010TIP3 H115539 11.810 2.027 9.332 0.0678 0.2413 -0.9265 18010TIP3 H215540 11.946 2.048 9.395 0.2589 0.9316 -1.5568 18011TIP3 OH215541 7.600 9.435 9.148 0.2942 0.3500 -0.1238 18011TIP3 H115542 7.605 9.427 9.244 -0.0769 1.5505 0.0100 18011TIP3 H215543 7.594 9.529 9.132 -1.3256 0.0959 -1.2514 18012TIP3 OH215544 10.562 2.302 9.933 -0.0969 -0.2708 0.3912 18012TIP3 H115545 10.488 2.250 9.965 -0.5724 0.7851 1.0474 18012TIP3 H215546 10.608 2.329 10.012 0.0929 0.3822 0.0659 18013TIP3 OH215547 6.229 5.344 3.187 0.2024 0.1278 0.2907 18013TIP3 H115548 6.268 5.431 3.186 -0.7670 0.5949 -1.0010 18013TIP3 H215549 6.139 5.359 3.157 0.0304 -1.3124 0.0327 18014TIP3 OH215550 12.051 5.718 0.784 0.1619 -0.5131 0.0617 18014TIP3 H115551 11.961 5.750 0.783 -0.2468 -1.5961 0.3948 18014TIP3 H215552 12.100 5.783 0.835 -0.6237 -0.3853 0.6610 18015TIP3 OH215553 2.884 7.752 9.476 -0.8047 -0.4424 -0.0593 18015TIP3 H115554 2.948 7.815 9.443 -2.0289 0.7370 -0.2684 18015TIP3 H215555 2.844 7.715 9.398 -0.5619 -1.0114 0.0754 18016TIP3 OH215556 3.512 4.854 1.838 0.0921 0.1006 -0.3937 18016TIP3 H115557 3.421 4.879 1.823 -0.5398 -1.6433 0.2850 18016TIP3 H215558 3.519 4.765 1.802 1.7755 0.5274 -1.2201 18017TIP3 OH215559 1.941 5.619 9.712 -0.2587 0.5855 -0.3561 18017TIP3 H115560 2.023 5.585 9.675 -0.9575 0.7256 -2.1471 18017TIP3 H215561 1.930 5.704 9.670 -0.9534 0.9040 0.4528 18018TIP3 OH215562 3.125 3.073 0.990 -0.0896 -0.0345 0.0862 18018TIP3 H115563 3.114 3.167 1.002 -0.2767 -0.0773 0.2653 18018TIP3 H215564 3.213 3.063 0.954 -1.5875 0.5922 -4.4841 18019TIP3 OH215565 5.114 7.563 7.902 -0.0860 -0.2688 0.1929 18019TIP3 H115566 5.026 7.602 7.903 0.0033 0.0655 -1.4672 18019TIP3 H215567 5.167 7.621 7.957 -0.8284 -0.2967 0.9465 18020TIP3 OH215568 0.362 6.387 7.274 -0.5172 0.2973 -0.7779 18020TIP3 H115569 0.395 6.302 7.246 -1.7372 -0.4809 0.0461 18020TIP3 H215570 0.290 6.367 7.334 0.1046 1.8884 0.6128 18021TIP3 OH215571 0.130 2.122 8.901 0.5826 -0.2606 0.0626 18021TIP3 H115572 0.037 2.105 8.911 0.1467 -1.1855 -3.8603 18021TIP3 H215573 0.151 2.181 8.973 -2.5907 -1.2915 2.0657 18022TIP3 OH215574 0.538 2.525 10.484 -0.5231 -0.1005 0.7911 18022TIP3 H115575 0.505 2.611 10.460 -0.7224 -0.1658 0.8279 18022TIP3 H215576 0.462 2.468 10.480 -0.0929 -0.6040 -0.7791 18023TIP3 OH215577 4.680 3.965 9.027 -0.4058 -0.5613 -0.2542 18023TIP3 H115578 4.655 4.057 9.022 1.1186 -0.1479 -1.0770 18023TIP3 H215579 4.643 3.934 9.109 -2.8003 0.1762 -0.9748 18024TIP3 OH215580 8.518 6.963 8.724 0.0937 -0.0368 0.4111 18024TIP3 H115581 8.479 7.039 8.681 -0.0103 1.2033 2.5760 18024TIP3 H215582 8.568 6.999 8.797 1.0108 -1.9782 0.8080 18025TIP3 OH215583 4.633 1.356 2.899 0.6270 0.0560 -0.3089 18025TIP3 H115584 4.632 1.445 2.935 2.3727 0.8292 -1.9688 18025TIP3 H215585 4.723 1.327 2.910 0.4260 -0.9151 -1.0991 18026TIP3 OH215586 7.630 7.070 8.845 0.5425 0.3857 0.5307 18026TIP3 H115587 7.645 7.063 8.940 0.6301 -2.5863 0.3899 18026TIP3 H215588 7.537 7.050 8.834 0.5497 0.6480 -0.0421 18027TIP3 OH215589 3.229 6.849 7.394 -0.3427 0.1372 0.1652 18027TIP3 H115590 3.266 6.938 7.399 -0.9478 0.4265 -0.3923 18027TIP3 H215591 3.304 6.794 7.371 0.1874 0.3898 1.2364 18028TIP3 OH215592 4.358 3.510 10.602 -0.0336 -0.0809 0.3515 18028TIP3 H115593 4.264 3.508 10.620 -0.2980 -0.5598 -0.9373 18028TIP3 H215594 4.366 3.473 10.514 1.1769 1.6409 -0.3183 18029TIP3 OH215595 10.797 5.710 9.404 0.8908 0.6336 -0.2971 18029TIP3 H115596 10.865 5.711 9.337 1.3561 0.7266 0.1750 18029TIP3 H215597 10.841 5.681 9.484 -0.1831 -2.0991 -0.5854 18030TIP3 OH215598 10.093 4.763 1.458 0.8170 0.0824 -0.3959 18030TIP3 H115599 10.007 4.780 1.498 0.1710 0.9169 -2.0159 18030TIP3 H215600 10.103 4.668 1.462 0.9659 0.1572 2.0152 18031TIP3 OH215601 11.090 0.418 1.095 -0.3028 0.2750 -0.7007 18031TIP3 H115602 10.996 0.405 1.111 0.2596 -2.6436 0.8797 18031TIP3 H215603 11.110 0.357 1.024 0.2461 1.7597 -1.8802 18032TIP3 OH215604 2.869 9.754 10.859 0.2176 0.5791 -0.3800 18032TIP3 H115605 2.936 9.712 10.912 -2.8905 -0.9393 2.7085 18032TIP3 H215606 2.836 9.684 10.802 -1.1031 0.2907 0.6962 18033TIP3 OH215607 11.942 1.739 8.284 -0.4191 -0.2627 -0.0458 18033TIP3 H115608 11.986 1.814 8.246 2.8020 -0.3106 3.0502 18033TIP3 H215609 11.923 1.765 8.374 -1.7469 -2.2675 0.3281 18034TIP3 OH215610 10.193 3.428 3.095 -0.6425 -0.2240 0.4960 18034TIP3 H115611 10.265 3.377 3.057 0.2779 0.6373 1.0192 18034TIP3 H215612 10.170 3.381 3.175 -0.8904 -0.6890 0.1517 18035TIP3 OH215613 5.144 9.577 3.376 0.2126 -0.0293 0.0977 18035TIP3 H115614 5.162 9.504 3.317 0.0790 -0.9202 1.1162 18035TIP3 H215615 5.049 9.576 3.387 -0.1104 1.9418 -1.8727 18036TIP3 OH215616 6.476 9.496 7.642 0.1698 0.5807 0.1855 18036TIP3 H115617 6.467 9.590 7.662 -0.0633 0.4988 0.4725 18036TIP3 H215618 6.407 9.479 7.578 0.0502 0.5526 0.3210 18037TIP3 OH215619 4.946 11.562 8.752 0.2081 -0.0481 -0.3064 18037TIP3 H115620 5.023 11.614 8.776 1.7333 -2.6924 0.9484 18037TIP3 H215621 4.878 11.627 8.734 1.3926 2.3773 2.9565 18038TIP3 OH215622 9.118 10.235 10.661 0.0215 -0.2667 0.1984 18038TIP3 H115623 9.092 10.146 10.636 0.0067 -0.4624 0.8922 18038TIP3 H215624 9.206 10.225 10.697 0.1460 0.0505 -0.0151 18039TIP3 OH215625 1.239 1.227 0.390 -0.0104 -0.2169 0.3037 18039TIP3 H115626 1.169 1.186 0.442 1.2790 -3.9679 -0.5774 18039TIP3 H215627 1.319 1.209 0.440 0.9851 -1.7814 -1.7149 18040TIP3 OH215628 7.740 12.033 3.031 -0.4604 0.1462 -0.2231 18040TIP3 H115629 7.665 12.026 2.972 -0.4782 1.3883 -0.3626 18040TIP3 H215630 7.802 12.089 2.985 0.8908 -1.4530 -0.4305 18041TIP3 OH215631 7.196 4.721 8.264 -0.0208 0.4138 0.0226 18041TIP3 H115632 7.120 4.714 8.322 0.0600 2.8870 0.5594 18041TIP3 H215633 7.261 4.661 8.301 -1.0644 -0.3745 0.6196 18042TIP3 OH215634 6.876 0.754 2.577 0.2214 -0.3909 -0.2588 18042TIP3 H115635 6.823 0.774 2.500 -0.1687 -0.1451 0.0686 18042TIP3 H215636 6.824 0.786 2.651 1.4673 1.2722 -0.0207 18043TIP3 OH215637 6.802 8.305 10.499 -0.5268 -0.2581 -0.0085 18043TIP3 H115638 6.809 8.379 10.439 0.2642 0.2027 0.6390 18043TIP3 H215639 6.799 8.345 10.586 0.0514 -0.9940 0.3599 18044TIP3 OH215640 2.674 6.222 1.785 -0.0978 -0.2749 -0.6604 18044TIP3 H115641 2.615 6.197 1.856 0.7872 -1.9688 -0.4810 18044TIP3 H215642 2.621 6.211 1.705 -1.2443 2.0791 -0.3105 18045TIP3 OH215643 2.936 1.065 9.862 0.0718 0.7586 0.2807 18045TIP3 H115644 2.990 1.114 9.799 0.5869 -0.0819 0.0462 18045TIP3 H215645 2.977 0.979 9.866 -0.0652 0.7254 1.6292 18046TIP3 OH215646 9.818 1.181 8.011 0.7046 0.2914 0.0712 18046TIP3 H115647 9.837 1.138 7.928 -0.2318 0.6250 -0.3292 18046TIP3 H215648 9.740 1.137 8.044 -0.0834 1.4482 -0.1926 18047TIP3 OH215649 6.326 0.190 3.372 0.0056 0.9044 -0.4998 18047TIP3 H115650 6.412 0.169 3.337 -0.3296 0.2154 -0.9358 18047TIP3 H215651 6.268 0.122 3.336 -0.8224 1.6699 -0.6507 18048TIP3 OH215652 1.075 3.845 7.160 -0.6475 0.5259 0.5356 18048TIP3 H115653 1.074 3.932 7.122 0.1165 0.1991 -0.2636 18048TIP3 H215654 1.107 3.859 7.250 -0.9818 1.1184 0.5641 18049TIP3 OH215655 5.463 7.105 0.643 -0.8898 0.8599 0.1105 18049TIP3 H115656 5.479 7.188 0.687 -1.5593 1.2740 -0.4081 18049TIP3 H215657 5.537 7.095 0.583 -0.2888 0.5835 0.8779 18050TIP3 OH215658 8.201 6.653 0.178 -0.5373 -0.2016 0.2210 18050TIP3 H115659 8.236 6.683 0.262 -1.0067 0.3854 0.2179 18050TIP3 H215660 8.162 6.731 0.140 -1.9162 -0.8322 0.2729 18051TIP3 OH215661 1.101 4.587 0.211 0.0752 -0.0180 0.3452 18051TIP3 H115662 1.018 4.573 0.256 -0.2036 -1.3960 -0.5743 18051TIP3 H215663 1.120 4.505 0.167 1.0754 0.8267 -0.8823 18052TIP3 OH215664 11.534 9.559 10.099 -0.3792 0.0368 -0.0829 18052TIP3 H115665 11.545 9.586 10.190 -1.6623 -2.6216 0.9647 18052TIP3 H215666 11.449 9.593 10.073 -0.8706 -0.7900 0.3932 18053TIP3 OH215667 2.885 3.718 0.464 -0.4025 0.7212 0.3599 18053TIP3 H115668 2.918 3.694 0.378 -1.5753 1.2394 -0.2513 18053TIP3 H215669 2.845 3.638 0.498 2.5228 -0.3146 1.6871 18054TIP3 OH215670 1.684 6.709 0.596 0.4912 0.9724 0.1191 18054TIP3 H115671 1.752 6.759 0.550 0.8019 0.4524 0.0072 18054TIP3 H215672 1.732 6.649 0.652 0.3533 -2.2783 -2.8542 18055TIP3 OH215673 2.116 7.254 10.661 -0.4704 0.0094 0.3872 18055TIP3 H115674 2.091 7.267 10.753 -2.8791 1.1832 -0.3474 18055TIP3 H215675 2.121 7.160 10.650 -0.4660 -0.1532 1.6499 18056TIP3 OH215676 0.475 11.987 1.908 0.1832 -0.4486 -0.5026 18056TIP3 H115677 0.511 12.075 1.910 1.0395 -0.7961 -0.1395 18056TIP3 H215678 0.524 11.939 1.975 -0.9546 -0.9471 0.0168 18057TIP3 OH215679 3.375 9.022 8.394 -0.6264 0.2809 -0.0173 18057TIP3 H115680 3.325 9.077 8.334 -1.3267 -0.7795 -0.4338 18057TIP3 H215681 3.449 9.077 8.421 -0.1228 0.6887 -2.0734 18058TIP3 OH215682 1.833 5.041 10.307 -0.2043 0.3579 -0.2382 18058TIP3 H115683 1.748 5.080 10.289 -0.7950 -1.5079 -1.9333 18058TIP3 H215684 1.896 5.112 10.293 -1.4499 1.8755 1.4360 18059TIP3 OH215685 3.212 10.986 1.954 0.1169 -0.2831 0.0116 18059TIP3 H115686 3.202 11.079 1.975 -0.3654 -0.4421 0.5359 18059TIP3 H215687 3.299 10.979 1.915 0.7416 0.1759 1.2583 18060TIP3 OH215688 10.159 8.247 3.003 0.0285 -0.2419 0.3427 18060TIP3 H115689 10.083 8.197 3.033 -0.9423 0.6745 -0.5015 18060TIP3 H215690 10.200 8.190 2.937 -0.7027 -0.2076 -0.1560 18061TIP3 OH215691 5.583 11.473 7.973 -0.5044 0.1453 -0.6595 18061TIP3 H115692 5.489 11.456 7.980 -0.7125 1.0249 -1.0987 18061TIP3 H215693 5.589 11.544 7.909 0.4206 0.4719 -0.2230 18062TIP3 OH215694 3.293 10.035 2.304 0.1979 -0.1920 -0.2811 18062TIP3 H115695 3.324 9.966 2.245 -0.2353 -0.4048 -0.2625 18062TIP3 H215696 3.271 9.989 2.385 1.2347 0.1651 0.2113 18063TIP3 OH215697 11.131 1.329 3.236 0.0592 -0.6562 0.0850 18063TIP3 H115698 11.176 1.411 3.257 -1.7299 0.6196 -0.7612 18063TIP3 H215699 11.169 1.302 3.153 0.2265 -0.3571 0.0614 18064TIP3 OH215700 4.140 7.052 10.187 -0.6253 -0.3388 -0.2261 18064TIP3 H115701 4.109 7.005 10.264 0.5117 0.5698 0.8406 18064TIP3 H215702 4.100 7.139 10.194 -0.5041 -0.2463 -0.6367 18065TIP3 OH215703 1.474 8.522 8.100 0.2637 0.3463 0.6900 18065TIP3 H115704 1.500 8.561 8.017 -1.1395 1.9659 0.9382 18065TIP3 H215705 1.471 8.428 8.083 -1.6659 0.7319 -1.6181 18066TIP3 OH215706 9.829 0.258 9.694 -0.1509 -0.0281 -0.0322 18066TIP3 H115707 9.749 0.223 9.655 0.9649 -1.1550 -1.3850 18066TIP3 H215708 9.861 0.322 9.630 1.3820 -1.4602 -0.7513 18067TIP3 OH215709 2.686 10.627 0.122 -0.0673 -0.2825 0.2729 18067TIP3 H115710 2.690 10.561 0.192 1.3877 -0.2404 0.2588 18067TIP3 H215711 2.737 10.701 0.156 -2.6708 1.4212 0.8106 18068TIP3 OH215712 1.943 7.119 10.073 -0.2358 0.3439 0.0421 18068TIP3 H115713 1.989 7.103 9.991 0.6354 -0.8540 0.7375 18068TIP3 H215714 2.009 7.158 10.131 -0.4091 -0.2302 0.6482 18069TIP3 OH215715 1.907 8.404 10.484 1.1461 -0.0876 0.0192 18069TIP3 H115716 1.917 8.343 10.410 0.4631 -1.1246 0.7587 18069TIP3 H215717 1.892 8.348 10.560 1.5051 0.9784 0.9057 18070TIP3 OH215718 4.807 2.471 3.114 0.6707 0.4673 -0.1744 18070TIP3 H115719 4.778 2.447 3.026 -0.6354 2.1288 -0.2448 18070TIP3 H215720 4.862 2.397 3.142 -1.5648 -1.6674 -1.0456 18071TIP3 OH215721 10.080 11.676 9.894 -0.5045 0.1171 0.1201 18071TIP3 H115722 9.986 11.679 9.877 -0.3331 0.6348 -0.8258 18071TIP3 H215723 10.116 11.624 9.821 -0.1036 -0.4277 0.6966 18072TIP3 OH215724 9.927 1.670 0.728 0.2959 0.1009 -0.0335 18072TIP3 H115725 10.020 1.675 0.707 0.4926 -0.5509 0.6110 18072TIP3 H215726 9.886 1.632 0.650 1.0278 -2.4183 0.7084 18073TIP3 OH215727 9.648 10.356 10.986 0.2801 0.3153 0.0581 18073TIP3 H115728 9.706 10.339 11.059 0.3610 1.4160 0.2723 18073TIP3 H215729 9.661 10.282 10.926 0.3183 -0.5120 1.0717 18074TIP3 OH215730 9.550 7.159 1.216 -0.1409 -0.4666 -0.1145 18074TIP3 H115731 9.570 7.119 1.132 -1.9535 -0.7404 -0.4608 18074TIP3 H215732 9.549 7.086 1.278 2.7363 -0.0919 0.5487 18075TIP3 OH215733 11.154 3.125 9.408 0.4674 0.0490 0.8993 18075TIP3 H115734 11.119 3.185 9.474 -2.2987 -0.1995 -0.2072 18075TIP3 H215735 11.226 3.174 9.367 1.0536 0.8975 2.8276 18076TIP3 OH215736 0.056 10.610 9.147 -0.5567 -0.3636 -0.8051 18076TIP3 H115737 0.090 10.530 9.188 1.3560 -0.0212 -1.6013 18076TIP3 H215738 0.031 10.583 9.059 1.2030 0.0996 -1.4830 18077TIP3 OH215739 10.015 6.668 0.598 -0.4216 -0.2909 -0.1751 18077TIP3 H115740 9.956 6.735 0.566 1.3526 0.8945 -1.0934 18077TIP3 H215741 10.015 6.679 0.694 -0.5813 0.6500 -0.2767 18078TIP3 OH215742 10.477 2.531 7.859 0.2637 -0.2160 -0.1022 18078TIP3 H115743 10.539 2.559 7.792 1.0742 -1.3177 0.1422 18078TIP3 H215744 10.523 2.460 7.906 -0.6861 -0.1925 0.9209 18079TIP3 OH215745 12.084 9.128 1.399 -0.1625 -0.0492 0.1265 18079TIP3 H115746 12.162 9.088 1.362 -0.2186 -0.0952 0.0557 18079TIP3 H215747 12.109 9.218 1.418 0.5005 -0.5727 1.9412 18080TIP3 OH215748 1.762 8.281 7.413 0.3991 -0.1594 -0.2909 18080TIP3 H115749 1.836 8.265 7.472 0.1235 -0.5619 -0.0463 18080TIP3 H215750 1.758 8.376 7.404 0.6868 -0.1155 0.0273 18081TIP3 OH215751 4.554 11.040 1.389 -0.3568 0.1397 -0.5512 18081TIP3 H115752 4.465 11.068 1.369 -0.6911 0.7385 1.4838 18081TIP3 H215753 4.609 11.116 1.370 -0.2913 -0.1638 -1.6128 18082TIP3 OH215754 3.256 9.565 9.437 -0.4142 -0.1710 0.0245 18082TIP3 H115755 3.270 9.657 9.411 1.4948 -0.5718 -0.4832 18082TIP3 H215756 3.314 9.515 9.380 0.0926 -1.5354 1.6586 18083TIP3 OH215757 5.441 0.066 9.630 0.4871 -0.8377 -0.4379 18083TIP3 H115758 5.480 0.064 9.542 2.4671 -0.0632 0.3606 18083TIP3 H215759 5.484 12.162 9.676 -0.8483 -1.5007 -0.1958 18084TIP3 OH215760 7.519 0.498 1.743 -0.3864 -0.4195 0.3658 18084TIP3 H115761 7.609 0.469 1.729 -1.3445 -2.5055 -2.2825 18084TIP3 H215762 7.480 0.430 1.798 -0.5841 -0.0030 0.7427 18085TIP3 OH215763 11.374 10.174 0.493 0.4651 -0.5431 -0.2380 18085TIP3 H115764 11.404 10.084 0.489 -0.0881 -0.7115 -0.7418 18085TIP3 H215765 11.390 10.201 0.583 0.8938 -1.0470 -0.1577 18086TIP3 OH215766 11.018 1.690 9.252 -0.2104 0.5545 0.5825 18086TIP3 H115767 11.101 1.730 9.225 0.7550 -2.2164 -0.9567 18086TIP3 H215768 11.024 1.683 9.347 0.6018 1.8434 0.6445 18087TIP3 OH215769 7.627 9.147 0.031 0.3713 -0.1689 -0.9623 18087TIP3 H115770 7.712 9.160 0.074 0.1940 -0.3769 -0.5400 18087TIP3 H215771 7.647 9.147 11.005 0.6912 0.7764 -0.8995 18088TIP3 OH215772 5.606 11.825 0.266 0.2663 -0.2572 -0.3737 18088TIP3 H115773 5.672 11.829 0.196 1.1015 -0.7500 0.3627 18088TIP3 H215774 5.553 11.904 0.253 2.7662 1.7649 0.7069 18089TIP3 OH215775 6.026 8.533 2.790 -0.1047 0.1932 0.2205 18089TIP3 H115776 6.009 8.564 2.879 1.0984 0.5723 0.3297 18089TIP3 H215777 6.058 8.443 2.801 0.5210 0.4085 0.2216 18090TIP3 OH215778 11.482 9.179 11.048 -0.1383 -0.0816 0.6455 18090TIP3 H115779 11.455 9.264 11.012 -0.2293 -0.3306 0.1186 18090TIP3 H215780 11.426 9.115 11.004 2.2053 -0.7729 -1.5583 18091TIP3 OH215781 4.596 11.227 3.851 -0.2639 -0.1327 -0.2008 18091TIP3 H115782 4.594 11.151 3.908 2.1418 -0.5091 -0.5077 18091TIP3 H215783 4.510 11.268 3.862 -0.5737 -1.2796 2.1463 18092TIP3 OH215784 3.378 10.553 9.436 -0.6371 -0.7141 -0.6653 18092TIP3 H115785 3.322 10.486 9.474 1.8843 -2.9062 -0.5531 18092TIP3 H215786 3.449 10.505 9.393 1.9087 1.8162 0.3200 18093TIP3 OH215787 3.359 8.964 0.805 -0.2002 0.0843 0.1966 18093TIP3 H115788 3.363 8.978 0.711 1.0713 -1.0039 0.0692 18093TIP3 H215789 3.274 9.001 0.831 0.3700 2.3695 -0.9990 18094TIP3 OH215790 4.335 11.346 0.357 0.0234 0.1420 -0.7181 18094TIP3 H115791 4.385 11.283 0.410 0.2808 0.6912 -0.2951 18094TIP3 H215792 4.401 11.409 0.327 -0.3745 0.7410 -0.3509 18095TIP3 OH215793 6.162 9.373 2.680 0.4936 -0.1262 -0.4535 18095TIP3 H115794 6.179 9.429 2.756 -1.0474 1.7203 -1.3812 18095TIP3 H215795 6.178 9.284 2.712 -0.0889 0.5716 2.0421 18096TIP3 OH215796 6.359 3.643 10.416 0.5495 -0.4399 0.4299 18096TIP3 H115797 6.306 3.601 10.484 0.0201 -0.6512 -0.0991 18096TIP3 H215798 6.352 3.584 10.341 -1.1262 1.0966 -0.7006 18097TIP3 OH215799 4.775 11.250 2.080 0.2048 0.1494 0.5277 18097TIP3 H115800 4.791 11.175 2.023 -0.0468 0.5595 -0.0999 18097TIP3 H215801 4.719 11.216 2.150 -1.9923 0.2419 -1.0591 18098TIP3 OH215802 5.019 1.825 2.613 0.5501 0.6807 0.0161 18098TIP3 H115803 4.992 1.885 2.543 -2.2867 -0.5989 -0.1346 18098TIP3 H215804 5.030 1.741 2.569 -0.2103 0.0986 0.9142 18099TIP3 OH215805 6.398 0.066 2.156 0.0071 0.3465 -0.3537 18099TIP3 H115806 6.434 12.147 2.136 -0.7112 0.1600 -0.8596 18099TIP3 H215807 6.343 0.087 2.081 -0.9833 0.6061 0.4321 18100TIP3 OH215808 7.430 9.283 0.438 0.0210 -0.0452 -0.2980 18100TIP3 H115809 7.379 9.212 0.398 -0.2791 -1.1752 1.9508 18100TIP3 H215810 7.371 9.359 0.434 -0.7445 -0.6245 -0.2663 18101TIP3 OH215811 2.572 9.425 1.377 -0.1450 0.2924 -0.2729 18101TIP3 H115812 2.543 9.338 1.349 0.0830 -1.2504 3.7043 18101TIP3 H215813 2.499 9.483 1.353 -1.1945 -1.3125 -1.1843 18102TIP3 OH215814 5.252 4.139 10.648 -0.0958 0.4574 0.0416 18102TIP3 H115815 5.251 4.186 10.565 -1.4135 0.5985 0.1104 18102TIP3 H215816 5.328 4.081 10.642 -1.2464 -0.9826 -2.1126 18103TIP3 OH215817 4.675 8.450 3.200 -0.1411 -0.0269 0.4606 18103TIP3 H115818 4.580 8.444 3.212 -0.1844 -1.7208 -0.4613 18103TIP3 H215819 4.698 8.373 3.148 1.9569 -0.4936 1.9394 18104TIP3 OH215820 8.767 3.184 9.712 0.0837 0.7371 -0.2370 18104TIP3 H115821 8.840 3.221 9.662 2.0912 -1.1393 1.1351 18104TIP3 H215822 8.746 3.102 9.667 -0.6715 0.8748 -0.1553 18105TIP3 OH215823 3.786 1.126 8.485 0.3092 0.0224 -0.6237 18105TIP3 H115824 3.795 1.187 8.558 -1.8893 0.1424 -0.3730 18105TIP3 H215825 3.692 1.108 8.481 0.5283 -0.9281 -2.6727 18106TIP3 OH215826 8.718 0.884 8.599 -0.2041 -0.3053 -0.1160 18106TIP3 H115827 8.750 0.962 8.644 -0.1763 0.0660 -0.7792 18106TIP3 H215828 8.745 0.812 8.656 -0.2676 0.1666 0.5240 18107TIP3 OH215829 2.015 8.499 9.312 0.4164 0.1420 0.6132 18107TIP3 H115830 2.044 8.465 9.396 2.9003 -0.3993 -0.3598 18107TIP3 H215831 2.047 8.589 9.310 -0.5087 0.4811 0.6285 18108TIP3 OH215832 4.921 4.655 8.570 0.1997 -1.3132 -0.4333 18108TIP3 H115833 4.835 4.612 8.567 -0.5339 -0.0753 1.1513 18108TIP3 H215834 4.920 4.714 8.493 -0.1397 -1.7107 -0.7409 18109TIP3 OH215835 8.530 10.729 8.170 0.1940 0.3554 -0.1398 18109TIP3 H115836 8.475 10.782 8.113 -1.5505 -0.8239 0.3814 18109TIP3 H215837 8.501 10.750 8.259 1.6327 0.8046 0.2549 18110TIP3 OH215838 7.727 5.099 3.451 0.1599 0.3874 0.5603 18110TIP3 H115839 7.703 5.084 3.542 0.1667 -1.1973 0.3420 18110TIP3 H215840 7.675 5.174 3.424 -1.9567 -0.8134 1.1037 18111TIP3 OH215841 10.545 6.745 9.651 0.3607 0.2728 0.1501 18111TIP3 H115842 10.618 6.699 9.693 0.4142 1.5027 1.4795 18111TIP3 H215843 10.587 6.807 9.591 0.3154 -0.6046 -0.8242 18112TIP3 OH215844 4.252 6.309 9.901 -0.3898 0.0470 0.3443 18112TIP3 H115845 4.291 6.256 9.971 0.1592 1.4094 1.0991 18112TIP3 H215846 4.235 6.394 9.942 1.3327 1.3816 -1.5352 18113TIP3 OH215847 1.316 1.410 1.593 -0.1188 -0.3923 0.1282 18113TIP3 H115848 1.392 1.361 1.561 -0.9577 -1.9489 0.3933 18113TIP3 H215849 1.301 1.376 1.681 -0.9918 0.0370 0.1559 18114TIP3 OH215850 5.060 4.202 9.891 -0.7465 0.1613 0.1773 18114TIP3 H115851 5.119 4.148 9.943 0.3921 -0.1889 -1.4019 18114TIP3 H215852 5.096 4.291 9.897 -0.3352 0.0394 -0.3515 18115TIP3 OH215853 7.498 11.581 7.779 0.3358 -0.1664 -0.1407 18115TIP3 H115854 7.502 11.604 7.686 -1.5081 -0.3677 -0.3038 18115TIP3 H215855 7.421 11.525 7.787 0.5978 -0.3442 1.4731 18116TIP3 OH215856 7.286 1.400 0.987 0.2392 0.1796 -0.3836 18116TIP3 H115857 7.304 1.312 1.021 -0.1176 -0.1114 -0.9327 18116TIP3 H215858 7.345 1.457 1.036 0.8937 -0.4457 -0.4223 18117TIP3 OH215859 7.796 1.972 8.627 0.2469 0.5547 0.2511 18117TIP3 H115860 7.812 1.885 8.590 -0.7163 0.2387 0.5477 18117TIP3 H215861 7.734 2.012 8.566 -2.1148 -0.3232 1.9115 18118TIP3 OH215862 10.110 10.705 9.034 -0.6373 -0.5663 -0.2702 18118TIP3 H115863 10.085 10.614 9.049 -0.5802 -0.7172 -1.0233 18118TIP3 H215864 10.176 10.723 9.100 -0.3981 -1.1900 -0.3300 18119TIP3 OH215865 5.560 1.441 2.729 -0.1502 -0.0162 -0.7383 18119TIP3 H115866 5.559 1.484 2.644 -0.3486 0.7870 -0.3397 18119TIP3 H215867 5.510 1.499 2.786 -0.8510 -1.0330 -0.2951 18120TIP3 OH215868 7.422 3.920 1.585 -0.0811 -0.3345 0.0956 18120TIP3 H115869 7.353 3.857 1.563 -0.4542 0.1929 -0.2787 18120TIP3 H215870 7.492 3.903 1.522 0.5611 -1.5267 1.0911 18121TIP3 OH215871 3.827 0.101 8.268 -0.1567 -0.3103 0.0380 18121TIP3 H115872 3.788 0.110 8.355 2.1476 0.3466 1.0795 18121TIP3 H215873 3.770 0.152 8.211 -1.7288 -0.7638 1.1239 18122TIP3 OH215874 6.583 0.973 11.027 -0.2209 0.2695 0.1305 18122TIP3 H115875 6.585 0.888 0.004 -1.7876 0.8368 1.3664 18122TIP3 H215876 6.492 1.002 11.034 -0.0683 1.3221 -1.7226 18123TIP3 OH215877 8.316 2.805 0.750 0.7036 0.4417 -0.3952 18123TIP3 H115878 8.336 2.795 0.657 -0.6722 0.6291 -0.7270 18123TIP3 H215879 8.232 2.761 0.761 0.5912 0.9057 0.6577 18124TIP3 OH215880 4.778 0.298 0.706 -0.3710 -0.0194 0.2352 18124TIP3 H115881 4.815 0.350 0.635 -1.2070 -1.0067 -0.9581 18124TIP3 H215882 4.855 0.256 0.747 -0.0122 -1.3238 -1.6288 18125TIP3 OH215883 0.494 5.654 10.721 0.0695 0.2035 -0.5871 18125TIP3 H115884 0.495 5.558 10.728 -0.5803 0.1227 -1.4860 18125TIP3 H215885 0.441 5.682 10.796 1.6610 -0.0141 0.6713 18126TIP3 OH215886 11.228 11.773 8.370 -0.3777 -0.6622 -1.0787 18126TIP3 H115887 11.164 11.702 8.364 -0.4205 -0.6362 -0.9365 18126TIP3 H215888 11.312 11.733 8.347 -0.2878 -0.9173 -0.3444 18127TIP3 OH215889 10.403 7.734 9.414 -0.0396 0.2391 0.6144 18127TIP3 H115890 10.389 7.828 9.418 -0.9023 0.3430 -2.2742 18127TIP3 H215891 10.380 7.710 9.324 -1.3014 -2.9783 1.6249 18128TIP3 OH215892 1.466 8.260 9.591 -0.3208 0.1902 -0.0249 18128TIP3 H115893 1.404 8.287 9.659 -0.4902 0.2987 -0.2239 18128TIP3 H215894 1.528 8.333 9.585 -0.9594 0.6830 -0.7852 18129TIP3 OH215895 0.809 10.995 9.653 -0.0960 -1.1118 0.5861 18129TIP3 H115896 0.727 11.030 9.619 0.2905 -0.5510 0.2182 18129TIP3 H215897 0.806 11.011 9.747 0.5599 0.9850 0.3058 18130TIP3 OH215898 11.634 9.488 8.170 0.5352 0.2882 -0.2151 18130TIP3 H115899 11.631 9.562 8.109 -3.3722 2.0662 1.7260 18130TIP3 H215900 11.695 9.515 8.238 -0.7758 1.8410 0.4199 18131TIP3 OH215901 1.627 8.167 10.969 -0.1164 0.3896 0.4147 18131TIP3 H115902 1.592 8.210 10.891 0.0907 1.3463 0.8445 18131TIP3 H215903 1.614 8.073 10.952 -1.2675 0.6426 -0.1966 18132TIP3 OH215904 2.483 9.538 1.635 -0.1006 0.3708 0.1457 18132TIP3 H115905 2.457 9.610 1.577 -0.2881 -0.4207 -0.7672 18132TIP3 H215906 2.521 9.472 1.577 0.4104 -0.1265 1.0159 18133TIP3 OH215907 0.761 6.192 0.532 -0.4434 -0.3078 0.0907 18133TIP3 H115908 0.745 6.112 0.482 1.5006 -0.3122 -0.6176 18133TIP3 H215909 0.854 6.187 0.556 -0.5741 1.1834 1.0295 18134TIP3 OH215910 2.056 8.723 1.565 0.2794 -1.0000 -0.0167 18134TIP3 H115911 2.094 8.662 1.503 -0.2798 -1.8983 0.5088 18134TIP3 H215912 2.023 8.668 1.636 -1.7262 -0.2431 -0.3088 18135TIP3 OH215913 11.886 7.467 8.362 -0.0888 -0.2181 -0.2395 18135TIP3 H115914 11.817 7.425 8.414 -2.5365 2.0165 -1.4149 18135TIP3 H215915 11.903 7.405 8.292 2.6906 -2.9210 2.5290 18136TIP3 OH215916 4.972 1.283 3.884 -0.4317 -0.0317 -0.0102 18136TIP3 H115917 4.967 1.189 3.869 0.3895 -0.1908 0.6700 18136TIP3 H215918 4.894 1.303 3.937 0.9676 -0.8939 2.5318 18137TIP3 OH215919 10.722 0.229 9.720 -0.1905 -0.5532 -0.4541 18137TIP3 H115920 10.755 0.319 9.718 -0.3409 -0.4085 1.4602 18137TIP3 H215921 10.638 0.236 9.766 0.2909 -1.7722 0.6932 18138TIP3 OH215922 7.796 10.997 10.911 0.0919 -0.3099 0.3346 18138TIP3 H115923 7.749 10.935 10.855 -1.1243 0.6745 0.2076 18138TIP3 H215924 7.820 11.069 10.852 0.2629 -0.0285 0.7406 18139TIP3 OH215925 9.152 9.849 9.311 0.4543 -0.6639 -0.1851 18139TIP3 H115926 9.121 9.759 9.297 -0.4750 -0.5136 0.8201 18139TIP3 H215927 9.212 9.842 9.385 1.6713 -0.6953 -1.1386 18140TIP3 OH215928 9.585 10.651 0.753 -0.0919 -0.4997 0.1397 18140TIP3 H115929 9.574 10.703 0.673 -1.7978 -2.2951 -0.8716 18140TIP3 H215930 9.667 10.682 0.790 0.5395 0.7076 -2.0758 18141TIP3 OH215931 11.619 4.062 9.623 0.1641 0.3317 0.0737 18141TIP3 H115932 11.663 4.119 9.559 2.2140 0.6849 1.6869 18141TIP3 H215933 11.526 4.065 9.598 1.0817 -1.4549 -4.2815 18142TIP3 OH215934 11.448 7.555 0.558 0.6294 -0.4361 -0.3526 18142TIP3 H115935 11.520 7.590 0.506 0.9103 -1.5324 -0.7379 18142TIP3 H215936 11.478 7.560 0.649 0.0937 1.5980 -0.2397 18143TIP3 OH215937 2.127 9.686 2.395 0.2238 0.2668 0.2274 18143TIP3 H115938 2.217 9.656 2.393 0.4571 0.9272 0.5429 18143TIP3 H215939 2.124 9.748 2.468 0.2849 2.6677 -1.7109 18144TIP3 OH215940 8.459 4.602 2.506 0.0140 -0.0721 -0.9463 18144TIP3 H115941 8.494 4.517 2.531 1.9396 -0.0892 -3.2926 18144TIP3 H215942 8.377 4.583 2.462 -0.9738 -0.4170 0.9602 18145TIP3 OH215943 4.433 2.485 0.151 -0.1102 -0.9460 0.6006 18145TIP3 H115944 4.457 2.576 0.168 0.6313 -1.1815 0.8586 18145TIP3 H215945 4.362 2.490 0.087 -0.4636 -0.1675 1.0397 18146TIP3 OH215946 6.785 1.158 10.374 -0.2984 -0.3504 -0.1818 18146TIP3 H115947 6.701 1.130 10.410 -0.9487 2.5168 0.7987 18146TIP3 H215948 6.810 1.234 10.427 1.4773 0.6336 -2.2728 18147TIP3 OH215949 7.362 11.777 8.484 0.1194 0.4759 -0.2667 18147TIP3 H115950 7.331 11.863 8.511 0.2225 0.6822 -0.7810 18147TIP3 H215951 7.392 11.790 8.394 -0.7709 -0.3134 -0.6955 18148TIP3 OH215952 0.680 11.932 0.670 -0.2265 -0.2372 0.0342 18148TIP3 H115953 0.765 11.892 0.648 -0.4206 -0.5924 -0.0677 18148TIP3 H215954 0.692 12.025 0.648 0.1508 -0.2770 0.0554 18149TIP3 OH215955 11.056 5.528 3.044 0.0187 -0.7306 -0.1736 18149TIP3 H115956 11.081 5.546 2.953 -0.6097 -0.0642 -0.2206 18149TIP3 H215957 11.095 5.600 3.094 -1.1419 -0.1060 -0.1507 18150TIP3 OH215958 10.888 11.030 8.941 -0.0902 -0.3282 -0.5801 18150TIP3 H115959 10.865 11.064 9.027 -0.7289 1.4037 -1.3751 18150TIP3 H215960 10.978 11.061 8.926 0.6725 -2.0712 0.1094 18151TIP3 OH215961 1.232 8.192 10.857 -0.6992 -0.5792 0.0366 18151TIP3 H115962 1.206 8.271 10.810 -0.5881 -1.1348 -0.9752 18151TIP3 H215963 1.323 8.178 10.832 -1.0529 -1.6627 -0.7194 18152TIP3 OH215964 10.797 6.179 0.499 -0.1286 0.2001 -0.5283 18152TIP3 H115965 10.816 6.210 0.588 0.5071 2.1793 -1.2966 18152TIP3 H215966 10.843 6.240 0.442 -2.2450 0.2973 -2.2950 18153TIP3 OH215967 6.095 8.667 1.873 -0.7379 0.0111 0.6064 18153TIP3 H115968 6.161 8.598 1.879 -0.3960 0.3756 1.1663 18153TIP3 H215969 6.024 8.637 1.930 -0.6794 0.0213 0.6852 18154TIP3 OH215970 10.857 6.052 2.670 -0.1365 1.0082 -0.1216 18154TIP3 H115971 10.916 6.006 2.609 -1.1269 1.0117 -1.1151 18154TIP3 H215972 10.905 6.131 2.695 0.9179 0.2548 0.3218 18155TIP3 OH215973 6.422 1.112 4.357 -0.1912 0.6631 -0.1393 18155TIP3 H115974 6.341 1.078 4.395 -0.4776 2.2096 0.7533 18155TIP3 H215975 6.476 1.035 4.340 -1.7022 -0.3701 -0.4170 18156TIP3 OH215976 2.272 1.959 9.991 0.2414 0.3902 0.0239 18156TIP3 H115977 2.341 1.998 10.045 0.8582 0.5155 -0.8397 18156TIP3 H215978 2.308 1.959 9.903 -0.7625 0.2032 -0.3937 18157TIP3 OH215979 6.813 4.627 2.357 -0.6196 -0.4541 0.5669 18157TIP3 H115980 6.778 4.674 2.432 -0.1164 -0.1191 0.5997 18157TIP3 H215981 6.857 4.551 2.394 2.8127 1.5442 1.0254 18158TIP3 OH215982 0.509 10.264 2.687 0.1131 0.4507 -0.5314 18158TIP3 H115983 0.598 10.301 2.691 0.0953 0.3938 0.3989 18158TIP3 H215984 0.485 10.249 2.778 1.1417 -4.3207 -0.7870 18159TIP3 OH215985 10.898 1.621 0.097 -0.0476 0.2967 -0.5536 18159TIP3 H115986 10.860 1.559 0.034 -0.4224 -0.0369 -0.0083 18159TIP3 H215987 10.920 1.567 0.173 -0.0044 0.7677 -0.2309 18160TIP3 OH215988 6.532 9.681 0.365 -0.1798 0.0777 0.3932 18160TIP3 H115989 6.505 9.732 0.288 1.1244 -0.4317 -0.4225 18160TIP3 H215990 6.626 9.699 0.374 -0.2912 0.0601 1.8327 18161TIP3 OH215991 10.383 12.016 1.553 -0.3498 0.1835 0.1007 18161TIP3 H115992 10.432 11.953 1.500 -0.0787 -0.6445 1.3098 18161TIP3 H215993 10.335 11.963 1.617 -0.4858 1.1624 0.8390 18162TIP3 OH215994 0.877 9.008 10.468 -0.2585 0.7973 -1.0519 18162TIP3 H115995 0.875 8.912 10.461 1.8191 0.6305 -0.0108 18162TIP3 H215996 0.952 9.034 10.415 1.0605 1.5339 1.0688 18163TIP3 OH215997 9.062 1.614 10.576 0.1047 0.3169 0.2033 18163TIP3 H115998 8.988 1.674 10.589 -1.9939 -2.1609 0.5148 18163TIP3 H215999 9.021 1.527 10.568 3.0075 -1.1933 0.5375 18164TIP3 OH216000 2.254 2.507 1.728 0.3181 0.3068 -0.4632 18164TIP3 H116001 2.208 2.479 1.807 -0.5750 -0.7683 -1.3363 18164TIP3 H216002 2.243 2.602 1.727 0.9256 0.4186 1.0422 18165TIP3 OH216003 8.601 0.726 2.748 0.3812 -0.5946 0.6094 18165TIP3 H116004 8.533 0.792 2.763 0.1479 -0.3778 -1.1316 18165TIP3 H216005 8.554 0.651 2.712 0.8550 -1.1205 1.0703 18166TIP3 OH216006 1.438 1.676 2.662 0.1405 -0.0023 -0.5195 18166TIP3 H116007 1.462 1.584 2.653 0.7891 0.2716 -1.7711 18166TIP3 H216008 1.477 1.702 2.746 0.4082 -0.7261 -0.4112 18167TIP3 OH216009 0.466 7.130 1.082 -0.1295 -0.3946 -0.3550 18167TIP3 H116010 0.517 7.101 1.006 -2.2685 -0.6437 -1.7605 18167TIP3 H216011 0.466 7.055 1.142 3.3289 0.4746 0.9938 18168TIP3 OH216012 6.980 4.506 0.815 0.5128 -0.2769 -0.1964 18168TIP3 H116013 7.042 4.536 0.881 1.7559 -2.2222 -0.4158 18168TIP3 H216014 6.958 4.417 0.841 -1.0819 -0.1443 -0.9466 18169TIP3 OH216015 5.161 11.663 2.451 -0.5207 -0.4760 -0.5626 18169TIP3 H116016 5.128 11.746 2.487 -0.8887 -0.4736 -0.8940 18169TIP3 H216017 5.230 11.636 2.512 -0.3982 0.0724 -0.4499 18170TIP3 OH216018 3.682 7.694 10.191 -0.0044 -0.2999 1.1164 18170TIP3 H116019 3.775 7.713 10.195 -0.2587 1.7157 -0.8508 18170TIP3 H216020 3.639 7.779 10.198 -1.5946 -0.9477 -0.1302 18171TIP3 OH216021 4.818 8.074 7.623 0.0397 0.4297 0.0011 18171TIP3 H116022 4.783 8.163 7.618 -1.7281 -0.2906 -2.4870 18171TIP3 H216023 4.750 8.024 7.668 -0.0891 -0.0919 -0.7476 18172TIP3 OH216024 6.440 9.845 0.147 0.1870 0.4195 0.2781 18172TIP3 H116025 6.355 9.801 0.140 -0.1769 0.9332 1.2995 18172TIP3 H216026 6.480 9.834 0.061 -0.2778 -1.1200 0.2330 18173TIP3 OH216027 7.044 1.243 1.043 -0.3870 -0.6521 0.4645 18173TIP3 H116028 7.097 1.322 1.054 1.2727 -1.4714 -1.2613 18173TIP3 H216029 6.970 1.270 0.989 -0.6785 0.0370 1.1873 18174TIP3 OH216030 7.302 5.554 9.586 -0.3865 -0.4241 0.0017 18174TIP3 H116031 7.303 5.468 9.627 -0.3610 -0.1902 0.4918 18174TIP3 H216032 7.335 5.538 9.497 -0.9927 -1.0212 -0.1252 18175TIP3 OH216033 6.102 5.253 9.645 -0.1912 0.3598 0.4466 18175TIP3 H116034 6.025 5.217 9.601 -1.1609 0.5172 1.9408 18175TIP3 H216035 6.134 5.182 9.701 0.7442 0.3110 -0.1290 18176TIP3 OH216036 10.359 7.554 7.225 -0.2704 0.1635 0.3246 18176TIP3 H116037 10.414 7.602 7.164 -0.4541 1.0134 0.8196 18176TIP3 H216038 10.301 7.502 7.169 0.9078 -0.6217 -0.1975 18177TIP3 OH216039 1.844 11.398 2.979 0.2142 -0.2161 -0.1188 18177TIP3 H116040 1.831 11.418 3.072 1.3032 -0.6617 0.1480 18177TIP3 H216041 1.923 11.345 2.977 0.3880 0.0555 -1.3409 18178TIP3 OH216042 3.892 0.038 0.429 -0.1379 -0.3054 -0.0702 18178TIP3 H116043 3.872 0.036 0.523 -0.7627 1.6144 -0.1157 18178TIP3 H216044 3.827 0.098 0.392 0.8149 -0.1301 -1.5363 18179TIP3 OH216045 9.551 10.947 2.218 0.1268 -0.7345 -0.1819 18179TIP3 H116046 9.589 10.882 2.277 2.0966 -1.8091 -2.4230 18179TIP3 H216047 9.538 10.899 2.135 -2.5706 0.6622 -0.6788 18180TIP3 OH216048 4.790 4.775 11.040 0.6581 -0.7502 0.5150 18180TIP3 H116049 4.834 4.849 10.999 -2.4788 0.3148 -1.2430 18180TIP3 H216050 4.717 4.815 0.020 -0.1860 -2.5986 0.8404 18181TIP3 OH216051 5.092 5.699 10.759 0.2257 -0.0068 -0.3639 18181TIP3 H116052 5.138 5.668 10.836 0.5673 0.3777 -0.4074 18181TIP3 H216053 5.155 5.690 10.688 -0.4417 -1.3958 -0.8231 18182TIP3 OH216054 4.122 0.180 3.099 0.2928 -0.1001 -0.6767 18182TIP3 H116055 4.147 0.257 3.150 -2.0706 -0.6239 1.4565 18182TIP3 H216056 4.068 0.214 3.028 -1.4510 0.2336 0.7394 18183TIP3 OH216057 0.003 9.233 10.972 -0.4580 -0.2787 0.9834 18183TIP3 H116058 12.128 9.156 10.936 -0.5249 -0.9522 2.4044 18183TIP3 H216059 0.091 9.232 10.933 -0.8094 -0.4589 0.1835 18184TIP3 OH216060 1.674 6.985 2.444 -0.3041 0.0249 0.1443 18184TIP3 H116061 1.589 6.942 2.433 0.1603 -1.0760 0.7477 18184TIP3 H216062 1.723 6.961 2.365 -1.0905 2.0513 -1.0407 18185TIP3 OH216063 11.422 2.086 0.546 0.3338 -0.1377 -0.1687 18185TIP3 H116064 11.369 2.012 0.575 -0.4617 0.0751 -1.0509 18185TIP3 H216065 11.509 2.049 0.529 0.2527 -0.6421 0.4600 18186TIP3 OH216066 7.133 6.350 0.001 0.3861 0.3013 -0.3591 18186TIP3 H116067 7.184 6.430 11.052 -1.8063 2.3269 1.9149 18186TIP3 H216068 7.188 6.298 0.060 1.2192 0.7888 -0.6900 18187TIP3 OH216069 1.605 0.791 8.812 0.2963 0.0121 0.4818 18187TIP3 H116070 1.658 0.749 8.744 0.9157 0.9484 0.3600 18187TIP3 H216071 1.659 0.785 8.891 0.8966 1.4876 0.2312 18188TIP3 OH216072 5.804 1.137 2.321 -0.5046 0.1586 -0.1615 18188TIP3 H116073 5.747 1.213 2.339 -0.0380 0.4003 0.3374 18188TIP3 H216074 5.872 1.172 2.263 -0.5610 0.0002 -0.3233 18189TIP3 OH216075 6.475 1.641 2.391 0.2267 0.2728 -0.2691 18189TIP3 H116076 6.415 1.586 2.442 -1.2621 1.3400 -0.8052 18189TIP3 H216077 6.499 1.711 2.452 0.5981 0.0912 -0.2013 18190TIP3 OH216078 9.211 1.697 3.121 0.3648 -0.2898 -0.2660 18190TIP3 H116079 9.277 1.760 3.092 -0.1842 -0.0076 -0.9187 18190TIP3 H216080 9.160 1.743 3.187 -1.3722 0.7410 -2.1948 18191TIP3 OH216081 8.809 1.079 1.417 0.4036 0.0046 -0.2253 18191TIP3 H116082 8.765 1.154 1.377 0.2109 -0.1768 -0.3576 18191TIP3 H216083 8.861 1.041 1.347 -1.2111 -1.3002 -0.7935 18192TIP3 OH216084 9.202 7.546 2.281 0.1535 0.7537 -0.4012 18192TIP3 H116085 9.216 7.612 2.349 -3.1608 -0.8196 2.0827 18192TIP3 H216086 9.203 7.462 2.327 -3.0678 -0.3599 -2.0120 18193TIP3 OH216087 7.868 6.167 3.164 0.5038 -0.0322 0.2725 18193TIP3 H116088 7.915 6.209 3.235 1.0991 0.1713 -0.2354 18193TIP3 H216089 7.900 6.077 3.164 0.3689 -0.0812 0.3753 18194TIP3 OH216090 1.080 0.770 2.762 -0.0126 -0.1398 0.5041 18194TIP3 H116091 1.152 0.832 2.774 0.3901 -0.8687 2.1471 18194TIP3 H216092 1.120 0.695 2.718 0.1014 -0.2916 0.8620 18195TIP3 OH216093 9.136 5.749 2.251 0.8825 -0.2024 -0.4071 18195TIP3 H116094 9.230 5.757 2.241 0.6504 1.0430 -2.1939 18195TIP3 H216095 9.100 5.822 2.200 -1.0703 -1.8229 -1.5339 18196TIP3 OH216096 10.960 2.477 2.365 -0.6747 -0.6092 -0.1381 18196TIP3 H116097 10.981 2.519 2.449 -0.6234 0.9035 -0.8772 18196TIP3 H216098 11.035 2.421 2.347 0.3260 0.7033 -0.1895 18197TIP3 OH216099 3.848 11.808 8.497 0.3130 0.0408 0.1510 18197TIP3 H116100 3.872 11.897 8.475 -2.5657 1.5219 2.3169 18197TIP3 H216101 3.764 11.794 8.454 1.1344 -2.0506 -0.9337 18198TIP3 OH216102 0.083 4.168 9.581 0.4438 0.8713 0.5879 18198TIP3 H116103 0.050 4.083 9.551 -0.5185 1.4323 -0.0210 18198TIP3 H216104 0.061 4.170 9.674 -0.7621 0.9873 0.3197 18199TIP3 OH216105 7.448 9.138 9.824 -0.4557 -0.1050 0.5109 18199TIP3 H116106 7.512 9.186 9.876 -0.1323 2.0554 -1.6747 18199TIP3 H216107 7.376 9.201 9.812 -1.8463 -1.5889 0.7870 18200TIP3 OH216108 3.291 3.863 1.988 0.2737 -0.4246 -0.2636 18200TIP3 H116109 3.227 3.934 1.986 -1.2476 -1.7633 -1.2254 18200TIP3 H216110 3.365 3.899 2.036 -1.1623 1.2009 0.8337 18201TIP3 OH216111 12.140 4.248 3.451 -0.2452 -0.0877 -0.3100 18201TIP3 H116112 12.108 4.244 3.541 -2.1420 -0.6112 -0.9628 18201TIP3 H216113 12.137 4.341 3.429 -0.8435 -0.0723 -0.1839 18202TIP3 OH216114 8.661 3.566 0.038 -0.4621 0.4743 0.1202 18202TIP3 H116115 8.668 3.471 0.032 1.5657 0.6405 -0.9312 18202TIP3 H216116 8.607 3.590 11.030 -0.1488 0.2251 -0.1871 18203TIP3 OH216117 11.817 12.006 4.111 0.2007 -0.1592 -0.2122 18203TIP3 H116118 11.778 11.930 4.154 1.9881 -0.3479 1.1783 18203TIP3 H216119 11.749 12.073 4.114 -1.6324 -1.8104 -1.9991 18204TIP3 OH216120 7.929 10.322 8.661 0.2778 -0.3129 -0.2057 18204TIP3 H116121 7.907 10.260 8.590 0.9352 -1.1666 0.3182 18204TIP3 H216122 7.848 10.329 8.712 -0.0851 0.0076 -0.8054 18205TIP3 OH216123 9.668 1.140 2.336 -0.0196 0.1445 0.0028 18205TIP3 H116124 9.600 1.073 2.343 0.4910 -0.2865 1.1406 18205TIP3 H216125 9.740 1.107 2.389 0.9612 0.7498 -0.9189 18206TIP3 OH216126 4.528 2.409 2.592 0.6784 0.1677 1.0777 18206TIP3 H116127 4.448 2.375 2.552 -0.7944 -0.0398 3.9393 18206TIP3 H216128 4.574 2.452 2.520 -0.6431 -2.0322 -1.2496 18207TIP3 OH216129 3.786 7.056 8.460 -0.6371 -0.7421 0.0189 18207TIP3 H116130 3.773 7.126 8.523 1.1937 -1.2043 0.9674 18207TIP3 H216131 3.862 7.008 8.492 -0.2876 -1.6326 -1.9697 18208TIP3 OH216132 5.721 8.189 1.366 -0.0158 0.0712 -0.3463 18208TIP3 H116133 5.745 8.183 1.458 0.7974 -0.6608 -0.5880 18208TIP3 H216134 5.638 8.142 1.360 -1.2001 1.9630 0.3658 18209TIP3 OH216135 11.489 5.910 3.221 -0.0159 0.0579 -0.3553 18209TIP3 H116136 11.433 5.973 3.266 -0.5197 0.5199 -1.5710 18209TIP3 H216137 11.563 5.897 3.280 -1.2902 -0.4194 1.2150 18210TIP3 OH216138 10.802 11.932 1.340 -0.3372 0.3401 0.1039 18210TIP3 H116139 10.810 11.929 1.245 -1.1093 -0.3467 0.0517 18210TIP3 H216140 10.714 11.900 1.358 0.2171 -0.7063 1.1149 18211TIP3 OH216141 0.135 0.776 3.052 -0.2289 -0.0161 0.1645 18211TIP3 H116142 0.100 0.752 3.138 0.4746 1.1985 0.8190 18211TIP3 H216143 0.229 0.761 3.059 -0.3692 -1.6686 -1.0294 18212TIP3 OH216144 0.275 4.919 1.044 0.2419 -0.3779 -0.0635 18212TIP3 H116145 0.302 4.839 1.089 3.6083 -1.4705 -3.5015 18212TIP3 H216146 0.314 4.990 1.094 -1.3199 -0.9030 2.0479 18213TIP3 OH216147 8.997 6.074 9.230 0.4124 0.0550 0.1296 18213TIP3 H116148 8.909 6.070 9.269 0.5041 1.7045 0.5833 18213TIP3 H216149 9.049 6.014 9.282 -0.5135 -1.2221 -0.3629 18214TIP3 OH216150 5.552 5.226 1.751 -0.7439 -0.0475 -0.0749 18214TIP3 H116151 5.542 5.275 1.669 -1.6350 1.9741 1.1893 18214TIP3 H216152 5.647 5.223 1.766 -0.6588 1.0205 -0.3428 18215TIP3 OH216153 1.649 0.750 10.110 0.0039 -0.0224 -0.4228 18215TIP3 H116154 1.714 0.766 10.179 -0.7320 1.1682 0.0341 18215TIP3 H216155 1.573 0.715 10.156 -0.5296 0.8751 -0.5890 18216TIP3 OH216156 7.482 1.254 10.151 -0.3908 -0.2042 -0.0822 18216TIP3 H116157 7.422 1.225 10.220 0.9242 -1.1972 0.6655 18216TIP3 H216158 7.454 1.344 10.132 0.1405 0.6799 2.8320 18217TIP3 OH216159 6.479 10.584 0.235 0.2238 -0.4693 0.0062 18217TIP3 H116160 6.492 10.569 0.141 -0.1163 -1.0929 0.0493 18217TIP3 H216161 6.528 10.664 0.254 0.1538 -0.2442 -0.7363 18218TIP3 OH216162 11.489 2.187 1.837 -0.1786 0.4733 -0.4841 18218TIP3 H116163 11.532 2.142 1.910 -0.0586 -0.3079 -1.0243 18218TIP3 H216164 11.549 2.176 1.764 -1.1508 -0.3911 -1.1834 18219TIP3 OH216165 4.197 1.697 8.050 0.2280 -0.5332 -0.1402 18219TIP3 H116166 4.254 1.689 7.974 -0.8213 0.2663 -1.0403 18219TIP3 H216167 4.208 1.787 8.079 0.6740 -0.8530 0.7186 18220TIP3 OH216168 11.707 7.147 1.607 0.0543 0.5980 -0.0031 18220TIP3 H116169 11.628 7.182 1.648 0.1034 0.4559 0.2180 18220TIP3 H216170 11.676 7.077 1.550 0.0810 -0.0008 0.6921 18221TIP3 OH216171 2.838 10.888 7.816 0.1968 0.1012 0.1626 18221TIP3 H116172 2.826 10.882 7.721 -0.7772 1.2440 0.1914 18221TIP3 H216173 2.751 10.911 7.849 0.6942 0.4492 1.2586 18222TIP3 OH216174 9.199 7.414 10.435 0.1917 -0.0722 0.0383 18222TIP3 H116175 9.234 7.491 10.479 0.0396 -0.4099 0.7632 18222TIP3 H216176 9.275 7.358 10.419 0.4240 0.5744 -1.2251 18223TIP3 OH216177 9.933 5.643 10.483 -0.8643 0.7536 -0.5466 18223TIP3 H116178 9.986 5.712 10.444 2.5522 -1.6412 -0.5363 18223TIP3 H216179 9.995 5.591 10.535 -3.4540 -1.6669 0.3936 18224TIP3 OH216180 7.668 7.973 8.386 0.6228 0.2954 0.4019 18224TIP3 H116181 7.629 8.054 8.418 -1.3236 0.2905 -1.7450 18224TIP3 H216182 7.728 8.002 8.316 2.7173 0.0869 1.9925 18225TIP3 OH216183 6.651 10.755 3.351 -0.2489 0.0707 0.8865 18225TIP3 H116184 6.603 10.682 3.312 -0.2325 -0.7273 2.2936 18225TIP3 H216185 6.668 10.814 3.278 -2.7935 0.0860 0.1975 18226TIP3 OH216186 1.647 10.548 10.039 0.1799 0.0706 0.0137 18226TIP3 H116187 1.558 10.517 10.058 0.5010 -2.1689 -1.6970 18226TIP3 H216188 1.702 10.506 10.104 0.2698 -0.6695 -0.5284 18227TIP3 OH216189 7.846 6.803 10.646 -0.2304 0.0294 -0.0415 18227TIP3 H116190 7.915 6.858 10.608 1.6857 -1.4043 1.1353 18227TIP3 H216191 7.844 6.827 10.739 -1.0468 -0.2163 0.0147 18228TIP3 OH216192 6.412 0.436 9.129 -0.2487 0.0171 0.4426 18228TIP3 H116193 6.355 0.359 9.132 0.0910 -0.2573 -0.1592 18228TIP3 H216194 6.358 0.506 9.165 -0.3192 -0.6408 1.6761 18229TIP3 OH216195 11.270 7.597 8.048 0.5543 0.7912 0.0275 18229TIP3 H116196 11.275 7.518 7.994 -0.3177 1.4905 -1.1263 18229TIP3 H216197 11.176 7.607 8.066 0.7962 0.7612 1.4231 18230TIP3 OH216198 4.466 11.941 2.219 -0.4615 0.0339 -0.1356 18230TIP3 H116199 4.474 11.891 2.300 -1.2303 -0.3883 -0.3139 18230TIP3 H216200 4.384 11.989 2.228 -0.2338 0.4829 -0.3955 18231TIP3 OH216201 8.755 11.136 1.222 -0.0329 0.1717 0.2594 18231TIP3 H116202 8.688 11.165 1.160 0.7829 0.6705 -0.4138 18231TIP3 H216203 8.792 11.057 1.182 -0.5465 -0.3901 0.8721 18232TIP3 OH216204 7.951 4.641 10.888 0.5573 0.1610 0.2788 18232TIP3 H116205 7.930 4.548 10.895 -0.1529 0.2138 -0.9301 18232TIP3 H216206 7.869 4.683 10.863 1.0230 1.0236 0.1510 18233TIP3 OH216207 11.639 6.546 9.467 0.5895 0.1279 -0.3089 18233TIP3 H116208 11.671 6.602 9.396 0.8694 1.1999 0.6571 18233TIP3 H216209 11.554 6.584 9.492 0.0442 -0.8036 -0.6832 18234TIP3 OH216210 6.078 8.227 10.493 -0.2624 0.4953 0.5394 18234TIP3 H116211 6.010 8.293 10.506 -0.5514 0.9723 -2.4865 18234TIP3 H216212 6.160 8.274 10.505 -0.4746 1.0753 -0.2192 18235TIP3 OH216213 5.987 11.739 1.922 -0.7864 0.0584 -0.1564 18235TIP3 H116214 5.989 11.653 1.963 -1.1015 -0.0155 -0.2930 18235TIP3 H216215 5.907 11.780 1.954 -0.3988 0.4874 0.2760 18236TIP3 OH216216 11.729 1.166 3.608 -0.0253 0.4810 -0.0356 18236TIP3 H116217 11.822 1.185 3.610 -0.2426 1.6050 0.0122 18236TIP3 H216218 11.723 1.076 3.575 1.0014 0.8338 -1.2439 18237TIP3 OH216219 2.319 5.536 10.811 0.4816 -0.7009 0.5240 18237TIP3 H116220 2.283 5.533 10.900 1.8344 -0.0588 1.1232 18237TIP3 H216221 2.282 5.615 10.773 0.2672 -0.7251 0.6827 18238TIP3 OH216222 2.733 4.131 2.048 0.4160 -0.2663 -0.1544 18238TIP3 H116223 2.658 4.190 2.055 -0.2706 -1.1715 0.3383 18238TIP3 H216224 2.752 4.105 2.138 0.5487 -0.9708 -0.3756 18239TIP3 OH216225 1.248 11.807 7.975 0.3107 0.0714 0.1713 18239TIP3 H116226 1.299 11.747 7.920 -0.8044 -1.4443 0.7074 18239TIP3 H216227 1.171 11.828 7.923 -1.3378 -2.3024 1.4546 18240TIP3 OH216228 0.538 2.175 0.788 0.2124 -0.1945 0.6143 18240TIP3 H116229 0.521 2.081 0.780 2.4195 -0.6593 0.6457 18240TIP3 H216230 0.553 2.204 0.698 1.8115 -0.4060 0.7816 18241TIP3 OH216231 8.358 10.907 8.041 -0.5050 -0.6657 0.3995 18241TIP3 H116232 8.274 10.868 8.016 -0.7364 0.4095 -0.5840 18241TIP3 H216233 8.339 10.999 8.056 0.9124 0.2702 -2.6188 18242TIP3 OH216234 12.101 1.440 8.931 -0.0738 0.0798 -0.3101 18242TIP3 H116235 0.006 1.502 8.922 2.0209 -2.4161 -2.1473 18242TIP3 H216236 12.054 1.445 8.847 -1.7565 1.2355 0.6389 18243TIP3 OH216237 8.104 0.873 10.414 -0.2647 0.6720 -0.0353 18243TIP3 H116238 8.113 0.892 10.320 -3.8717 0.4613 -0.5762 18243TIP3 H216239 8.067 0.785 10.417 0.0087 0.5844 1.6168 18244TIP3 OH216240 7.634 6.435 10.247 0.2176 -0.1190 -0.4027 18244TIP3 H116241 7.609 6.469 10.161 0.3376 -1.1007 -0.8335 18244TIP3 H216242 7.637 6.513 10.304 -1.1847 0.3598 -0.9596 18245TIP3 OH216243 8.438 2.116 9.457 -0.9218 -0.3893 -0.3888 18245TIP3 H116244 8.530 2.124 9.432 -1.0734 1.2270 -0.5387 18245TIP3 H216245 8.439 2.118 9.552 -0.8946 1.2299 -0.4016 18246TIP3 OH216246 0.970 10.223 1.254 -0.3602 -0.0528 0.4369 18246TIP3 H116247 1.035 10.180 1.310 -0.8274 -1.8521 -0.3134 18246TIP3 H216248 0.886 10.203 1.296 -0.7431 -1.6800 -0.9640 18247TIP3 OH216249 5.841 9.092 8.687 -0.5119 0.4480 -0.4227 18247TIP3 H116250 5.875 9.127 8.770 0.2980 -0.1981 -0.4664 18247TIP3 H216251 5.747 9.083 8.702 -0.7439 2.4690 -0.3548 18248TIP3 OH216252 6.479 8.684 2.639 0.2125 0.1965 -0.1545 18248TIP3 H116253 6.401 8.670 2.586 -0.9285 1.0750 1.2140 18248TIP3 H216254 6.513 8.769 2.611 1.5131 -0.7991 -1.7097 18249TIP3 OH216255 7.955 5.972 0.598 -0.5981 0.4908 -0.3532 18249TIP3 H116256 7.996 6.006 0.519 0.8296 1.1515 0.6385 18249TIP3 H216257 8.004 5.893 0.619 -0.1961 0.9494 0.4985 18250TIP3 OH216258 7.263 7.799 8.392 -0.2635 0.0269 0.4333 18250TIP3 H116259 7.267 7.809 8.487 -0.8179 -1.2697 0.6092 18250TIP3 H216260 7.174 7.769 8.375 0.0550 -0.4707 -0.4206 18251TIP3 OH216261 8.951 10.133 7.978 -0.7743 0.2676 0.3407 18251TIP3 H116262 9.032 10.163 7.936 -0.6334 0.6842 0.9068 18251TIP3 H216263 8.883 10.192 7.947 -0.7607 0.2707 0.3164 18252TIP3 OH216264 6.323 1.945 9.482 -0.0965 -0.2154 0.4166 18252TIP3 H116265 6.351 1.883 9.549 1.1780 0.5526 0.6169 18252TIP3 H216266 6.390 1.938 9.414 0.9196 2.0048 1.1185 18253TIP3 OH216267 8.639 4.526 0.314 0.7027 -0.0491 0.1302 18253TIP3 H116268 8.729 4.544 0.341 1.6048 -0.7731 -2.1337 18253TIP3 H216269 8.639 4.538 0.219 -1.2976 -1.2690 -0.0992 18254TIP3 OH216270 0.846 3.972 7.385 0.1910 0.1662 -0.1397 18254TIP3 H116271 0.822 4.031 7.314 1.3666 -0.6760 -1.2854 18254TIP3 H216272 0.938 3.991 7.402 0.4337 -0.9449 -0.1433 18255TIP3 OH216273 8.504 6.614 8.651 -0.6871 0.1200 0.7680 18255TIP3 H116274 8.458 6.621 8.735 -1.6733 0.2361 0.2262 18255TIP3 H216275 8.466 6.537 8.609 1.3638 -1.2918 1.3431 18256TIP3 OH216276 1.631 3.104 2.879 0.0048 -0.1611 0.5645 18256TIP3 H116277 1.622 3.055 2.798 0.6046 -0.2481 0.5446 18256TIP3 H216278 1.623 3.039 2.948 0.1115 -0.1834 0.5564 18257TIP3 OH216279 5.379 9.615 10.054 -0.0789 0.8318 -0.0493 18257TIP3 H116280 5.362 9.602 10.147 -2.1376 -1.3885 -0.6287 18257TIP3 H216281 5.308 9.672 10.024 0.0236 0.7690 -0.4273 18258TIP3 OH216282 0.335 8.333 2.469 -0.7327 0.0940 0.4699 18258TIP3 H116283 0.398 8.264 2.447 -1.8315 -0.3120 -1.6930 18258TIP3 H216284 0.267 8.289 2.520 -1.3651 -0.4381 -0.7947 18259TIP3 OH216285 11.614 1.010 3.201 0.3140 0.2405 0.4813 18259TIP3 H116286 11.568 0.930 3.226 1.7602 -0.4045 1.1728 18259TIP3 H216287 11.594 1.020 3.108 0.7615 -1.4068 0.1682 18260TIP3 OH216288 9.829 5.132 3.783 -0.1851 0.7337 0.3294 18260TIP3 H116289 9.788 5.218 3.785 1.0813 1.3695 -0.0222 18260TIP3 H216290 9.884 5.133 3.705 -1.4733 -1.0379 -0.6761 18261TIP3 OH216291 10.368 6.407 8.018 -0.0630 0.4605 -0.2795 18261TIP3 H116292 10.433 6.450 8.074 -0.9570 0.6174 0.6781 18261TIP3 H216293 10.317 6.479 7.981 0.7287 0.3709 -1.5779 18262TIP3 OH216294 6.915 11.475 0.993 -0.6285 0.8586 -0.2245 18262TIP3 H116295 6.888 11.563 0.965 -2.3481 0.8981 1.3901 18262TIP3 H216296 6.833 11.425 0.996 0.3349 -0.8895 -1.2577 18263TIP3 OH216297 10.830 8.681 7.616 0.2226 -0.6648 -0.2592 18263TIP3 H116298 10.738 8.706 7.604 0.4356 0.5496 0.4182 18263TIP3 H216299 10.828 8.588 7.635 -0.7866 -0.8532 -1.1986 18264TIP3 OH216300 11.088 6.123 8.492 -0.1043 0.0315 -0.3374 18264TIP3 H116301 11.101 6.215 8.516 1.5640 -0.1871 -0.3258 18264TIP3 H216302 11.025 6.127 8.420 0.3672 1.2273 -0.7176 18265TIP3 OH216303 12.002 8.630 0.745 -0.2076 0.4496 -0.5411 18265TIP3 H116304 12.063 8.689 0.788 0.4214 0.3073 -1.2276 18265TIP3 H216305 11.983 8.671 0.661 -0.0101 -0.1667 -0.8924 18266TIP3 OH216306 10.256 1.527 3.417 -0.9493 -0.0339 0.0555 18266TIP3 H116307 10.234 1.607 3.464 0.2915 1.7670 -2.1957 18266TIP3 H216308 10.212 1.537 3.332 -1.0353 -1.9178 -0.1600 18267TIP3 OH216309 5.242 11.891 8.102 0.0300 -0.1544 0.2560 18267TIP3 H116310 5.178 11.953 8.068 1.3576 1.1214 -0.0387 18267TIP3 H216311 5.301 11.875 8.028 0.2596 -1.0265 0.6119 18268TIP3 OH216312 4.267 12.004 10.151 0.0929 -0.3477 -0.4646 18268TIP3 H116313 4.199 11.976 10.212 -1.6545 -0.1692 -2.2092 18268TIP3 H216314 4.240 11.966 10.067 2.0374 -0.0469 -1.2800 18269TIP3 OH216315 2.136 11.720 7.959 -0.8057 -0.1136 -0.2351 18269TIP3 H116316 2.124 11.758 7.872 0.6239 0.6267 -0.1428 18269TIP3 H216317 2.060 11.663 7.971 -2.5891 1.9705 -0.7894 18270TIP3 OH216318 1.497 6.586 1.932 -0.0388 -0.2298 -0.3553 18270TIP3 H116319 1.471 6.525 1.863 0.2922 -0.1094 -0.5908 18270TIP3 H216320 1.540 6.532 1.998 0.5585 -0.2156 -0.7200 18271TIP3 OH216321 7.078 8.067 8.659 0.1574 0.1075 -0.8763 18271TIP3 H116322 7.043 8.052 8.572 1.0531 0.1242 -1.2555 18271TIP3 H216323 7.001 8.074 8.716 -0.4453 0.4561 -1.7176 18272TIP3 OH216324 1.046 3.478 10.285 0.1209 -0.0902 -0.0774 18272TIP3 H116325 1.077 3.567 10.301 -0.6180 0.0491 0.6590 18272TIP3 H216326 1.008 3.481 10.197 1.7029 -0.1455 -0.7931 18273TIP3 OH216327 4.921 5.388 0.905 -0.5062 -0.2496 -0.5282 18273TIP3 H116328 4.828 5.405 0.913 -0.4779 0.0832 -0.8626 18273TIP3 H216329 4.939 5.318 0.967 -0.8262 0.2378 0.1202 18274TIP3 OH216330 8.485 7.772 10.970 0.0777 0.3344 -0.3452 18274TIP3 H116331 8.527 7.808 10.891 -1.4281 -0.0496 -1.3715 18274TIP3 H216332 8.392 7.776 10.950 -0.2489 -3.9804 -0.4839 18275TIP3 OH216333 10.267 3.312 10.485 -0.1692 0.0414 0.0632 18275TIP3 H116334 10.235 3.238 10.433 0.0282 -0.4831 0.6762 18275TIP3 H216335 10.263 3.281 10.575 -1.1216 1.1714 0.4280 18276TIP3 OH216336 0.763 5.416 1.947 -0.7759 0.0629 0.8501 18276TIP3 H116337 0.737 5.328 1.975 -0.1974 -0.0663 1.0001 18276TIP3 H216338 0.681 5.460 1.928 -1.1152 -0.2766 1.4746 18277TIP3 OH216339 9.339 10.610 8.648 -0.1216 0.0195 -0.3965 18277TIP3 H116340 9.323 10.542 8.714 3.7633 0.8952 1.7172 18277TIP3 H216341 9.407 10.573 8.591 0.5448 1.3403 -0.4900 18278TIP3 OH216342 1.909 8.241 2.098 0.2094 -0.0359 -0.3759 18278TIP3 H116343 1.974 8.249 2.169 -1.0579 0.3212 0.7755 18278TIP3 H216344 1.945 8.172 2.041 2.0987 0.8546 -0.3431 18279TIP3 OH216345 11.097 6.291 3.688 0.4091 0.0797 -0.1590 18279TIP3 H116346 11.167 6.349 3.716 -0.0287 0.7021 -0.3239 18279TIP3 H216347 11.021 6.348 3.676 -0.1826 -0.6050 0.1949 18280TIP3 OH216348 4.356 2.246 8.578 -0.1767 -0.6942 -0.0757 18280TIP3 H116349 4.348 2.283 8.666 -1.6074 1.0171 -0.8554 18280TIP3 H216350 4.444 2.208 8.575 1.6170 2.9388 0.7866 18281TIP3 OH216351 12.123 0.568 9.869 -0.1709 0.0609 -0.4769 18281TIP3 H116352 0.020 0.570 9.939 -0.8474 0.2006 0.1575 18281TIP3 H216353 12.077 0.484 9.880 0.9170 -0.7673 -1.8837 18282TIP3 OH216354 5.295 10.185 0.376 0.0752 -0.3200 -0.1510 18282TIP3 H116355 5.364 10.157 0.437 -1.0232 -1.0093 0.8034 18282TIP3 H216356 5.218 10.136 0.403 -1.1995 1.5522 -0.2235 18283TIP3 OH216357 1.167 8.759 1.905 -0.0821 -0.1296 0.6521 18283TIP3 H116358 1.117 8.838 1.882 -0.1907 -0.4403 -0.2174 18283TIP3 H216359 1.198 8.776 1.994 0.3262 1.1189 0.3005 18284TIP3 OH216360 6.272 8.208 0.052 0.6305 0.8548 0.7833 18284TIP3 H116361 6.348 8.212 11.062 0.6799 -0.4842 0.7273 18284TIP3 H216362 6.237 8.119 0.040 -0.2404 1.0584 1.6857 18285TIP3 OH216363 4.203 11.368 1.107 0.5544 0.8595 0.9611 18285TIP3 H116364 4.138 11.348 1.175 0.6372 1.4453 1.2203 18285TIP3 H216365 4.264 11.294 1.109 -1.1578 -0.7222 -0.6220 18286TIP3 OH216366 3.236 2.190 1.329 0.3166 -0.6588 -0.1458 18286TIP3 H116367 3.273 2.277 1.342 -0.0439 -0.4054 -0.7627 18286TIP3 H216368 3.216 2.159 1.417 0.8767 -0.3090 0.1078 18287TIP3 OH216369 0.142 11.592 3.176 0.0743 0.3106 -0.2407 18287TIP3 H116370 0.109 11.672 3.218 -0.5195 -0.9945 1.9564 18287TIP3 H216371 0.236 11.591 3.197 0.5296 1.4035 -2.0307 18288TIP3 OH216372 9.261 6.473 10.761 0.3318 -0.1198 -0.0117 18288TIP3 H116373 9.260 6.492 10.667 1.6576 -0.9462 -0.2008 18288TIP3 H216374 9.259 6.560 10.803 1.2092 0.2912 -0.8139 18289TIP3 OH216375 5.414 11.971 3.134 -0.0358 -0.1070 0.0811 18289TIP3 H116376 5.437 12.000 3.222 -0.4928 -0.7657 0.4279 18289TIP3 H216377 5.318 11.973 3.133 -0.0457 -0.5522 -0.2387 18290TIP3 OH216378 9.636 4.516 2.530 0.3337 -0.2025 -1.1028 18290TIP3 H116379 9.613 4.461 2.604 -0.4272 1.5770 0.0699 18290TIP3 H216380 9.554 4.525 2.480 0.4017 -0.0118 -1.1832 18291TIP3 OH216381 8.749 6.726 8.712 -0.2877 0.1008 0.4325 18291TIP3 H116382 8.673 6.681 8.675 0.5927 -1.1946 0.1290 18291TIP3 H216383 8.712 6.802 8.757 -1.4997 1.2917 -2.3372 18292TIP3 OH216384 11.852 0.177 10.654 0.4968 -0.3348 0.0135 18292TIP3 H116385 11.786 0.109 10.669 0.3051 0.0647 1.0528 18292TIP3 H216386 11.935 0.129 10.651 0.1608 -0.8825 -1.6447 18293TIP3 OH216387 4.227 9.171 7.286 -0.2269 -0.0653 -0.0781 18293TIP3 H116388 4.253 9.080 7.301 -0.2181 -0.0164 0.2018 18293TIP3 H216389 4.268 9.194 7.203 1.6137 0.3791 0.8843 18294TIP3 OH216390 5.889 9.359 10.535 -0.3020 0.4056 0.5191 18294TIP3 H116391 5.944 9.435 10.516 1.0451 -0.4889 0.6894 18294TIP3 H216392 5.946 9.299 10.583 -0.7231 -1.5334 -1.2206 18295TIP3 OH216393 1.140 0.647 0.185 -0.6894 0.4866 -0.3845 18295TIP3 H116394 1.201 0.693 0.242 -0.5724 1.6668 -1.4109 18295TIP3 H216395 1.086 0.594 0.244 0.3907 0.5145 0.6586 18296TIP3 OH216396 7.338 7.803 10.520 0.2147 0.3768 -0.8744 18296TIP3 H116397 7.301 7.725 10.478 -0.7498 0.7669 -0.7818 18296TIP3 H216398 7.392 7.768 10.592 0.4690 -0.2245 -1.3497 18297TIP3 OH216399 3.695 8.211 1.732 0.3130 -0.0343 -0.1969 18297TIP3 H116400 3.611 8.222 1.689 1.2252 0.9108 -1.8121 18297TIP3 H216401 3.755 8.268 1.684 1.5738 0.4418 1.8306 18298TIP3 OH216402 3.548 8.586 2.240 0.4274 0.3055 0.4955 18298TIP3 H116403 3.455 8.575 2.220 0.7541 0.9138 -1.5336 18298TIP3 H216404 3.586 8.499 2.225 0.3580 0.3047 0.3230 18299TIP3 OH216405 7.346 0.286 2.574 -0.5724 -0.3217 0.3681 18299TIP3 H116406 7.404 0.345 2.623 -1.1291 0.4077 0.1613 18299TIP3 H216407 7.259 0.304 2.609 -1.1482 0.9894 -1.5687 18300TIP3 OH216408 9.092 2.491 9.453 0.5260 -0.5838 0.0911 18300TIP3 H116409 9.003 2.470 9.422 0.1337 0.9814 0.0769 18300TIP3 H216410 9.123 2.559 9.394 0.7675 0.6361 1.5454 18301TIP3 OH216411 7.822 5.822 0.924 0.5563 -0.4191 0.5092 18301TIP3 H116412 7.778 5.762 0.985 -1.0276 -0.0800 -0.2518 18301TIP3 H216413 7.907 5.839 0.964 0.4114 -1.9174 1.5311 18302TIP3 OH216414 1.901 0.459 4.508 0.0109 -0.0301 0.0092 18302TIP3 H116415 1.897 0.419 4.595 1.4861 0.7418 0.4705 18302TIP3 H216416 1.943 0.392 4.454 2.7758 0.8809 0.8516 18303TIP3 OH216417 1.676 7.985 0.164 -0.1838 0.1830 0.0860 18303TIP3 H116418 1.617 7.965 0.092 1.2456 -0.0608 -1.0690 18303TIP3 H216419 1.701 7.899 0.198 2.1636 0.0455 -1.7171 18304TIP3 OH216420 11.539 11.918 8.531 0.1080 -0.2081 0.3894 18304TIP3 H116421 11.579 11.849 8.478 2.0553 1.2041 -0.1155 18304TIP3 H216422 11.546 11.887 8.621 -0.3937 -1.2738 0.0841 18305TIP3 OH216423 2.266 0.857 3.986 -0.3920 0.2453 -0.4225 18305TIP3 H116424 2.263 0.780 4.043 0.1290 0.5988 0.0973 18305TIP3 H216425 2.350 0.898 4.006 -1.0716 1.4758 -0.0013 18306TIP3 OH216426 8.241 11.931 2.853 0.0934 -0.2430 -0.0488 18306TIP3 H116427 8.276 11.950 2.766 1.4365 1.5197 0.8222 18306TIP3 H216428 8.315 11.893 2.901 -0.1490 0.3486 0.8161 18307TIP3 OH216429 8.208 11.165 8.071 0.1566 -0.0205 0.0565 18307TIP3 H116430 8.208 11.259 8.086 -1.0455 0.2250 -1.3089 18307TIP3 H216431 8.139 11.131 8.129 -2.9864 0.6566 -2.9860 18308TIP3 OH216432 2.048 7.008 0.738 0.2587 0.3243 -0.0702 18308TIP3 H116433 2.076 7.008 0.646 -0.1039 -1.0738 -0.2148 18308TIP3 H216434 2.087 7.086 0.776 2.1978 -0.2024 -0.8950 18309TIP3 OH216435 8.139 5.816 10.161 -0.2481 -0.7767 -0.1725 18309TIP3 H116436 8.084 5.892 10.175 -1.7005 -1.8667 0.3328 18309TIP3 H216437 8.145 5.774 10.247 0.0660 -1.5223 -0.5460 18310TIP3 OH216438 11.304 1.023 9.401 -0.3606 0.7166 0.2143 18310TIP3 H116439 11.379 1.057 9.352 -0.9728 1.8043 -0.0053 18310TIP3 H216440 11.284 0.939 9.359 1.0822 0.1088 0.6590 18311TIP3 OH216441 1.685 0.045 6.785 -0.0312 -0.1550 -0.0562 18311TIP3 H116442 1.633 0.095 6.848 0.9437 -3.0736 3.3692 18311TIP3 H216443 1.723 0.112 6.727 -0.9958 2.7676 2.4120 18312TIP3 OH216444 5.997 1.929 10.946 -0.5976 0.2797 -0.3627 18312TIP3 H116445 5.996 1.933 10.850 -1.8290 1.2799 -0.3372 18312TIP3 H216446 6.089 1.940 10.969 -0.0019 -1.8899 -1.4647 18313TIP3 OH216447 5.496 10.616 1.869 -0.0939 -0.1144 -0.5581 18313TIP3 H116448 5.521 10.581 1.783 0.8204 0.6163 -0.6079 18313TIP3 H216449 5.554 10.691 1.882 -0.3932 -0.0643 0.5920 18314TIP3 OH216450 4.262 4.527 1.240 0.2404 -0.3867 -0.5556 18314TIP3 H116451 4.247 4.513 1.333 0.2316 -0.7453 -0.6110 18314TIP3 H216452 4.183 4.495 1.198 -0.3319 1.0016 -0.6001 18315TIP3 OH216453 2.955 8.935 2.854 -0.5161 -0.7830 0.0141 18315TIP3 H116454 2.873 8.903 2.891 0.2454 -1.6640 0.9789 18315TIP3 H216455 2.989 8.996 2.920 -0.9433 0.5100 -0.9049 18316TIP3 OH216456 8.275 5.249 0.038 0.1191 0.6669 -0.1106 18316TIP3 H116457 8.274 5.328 11.052 -3.6905 -0.2385 -1.6720 18316TIP3 H216458 8.273 5.177 11.044 -1.0480 -0.5247 1.2439 18317TIP3 OH216459 4.248 0.958 0.281 -0.0811 -0.1753 -0.1166 18317TIP3 H116460 4.247 1.028 0.346 1.4324 1.7114 -1.9738 18317TIP3 H216461 4.318 0.899 0.309 -0.1618 0.0233 0.5161 18318TIP3 OH216462 3.860 7.489 2.094 0.0105 0.0835 0.1881 18318TIP3 H116463 3.786 7.464 2.149 0.6737 -0.5104 0.8419 18318TIP3 H216464 3.823 7.548 2.029 -1.1640 -0.7165 0.0948 18319TIP3 OH216465 10.786 12.100 2.358 -0.4636 0.1011 -0.8494 18319TIP3 H116466 10.748 12.109 2.270 -3.4156 1.1759 0.3911 18319TIP3 H216467 10.842 0.008 2.368 -0.7318 0.3995 -1.5548 18320TIP3 OH216468 0.966 6.025 0.981 0.4115 0.2850 -0.1180 18320TIP3 H116469 1.011 5.951 0.940 0.9557 -0.3009 1.4606 18320TIP3 H216470 0.896 6.047 0.920 0.6930 -1.0704 -0.9716 18321TIP3 OH216471 0.298 5.539 1.184 -0.0089 0.2052 -0.2121 18321TIP3 H116472 0.392 5.528 1.173 0.1389 2.3110 -1.5643 18321TIP3 H216473 0.271 5.465 1.238 2.1364 -1.3500 -1.1615 18322TIP3 OH216474 10.142 11.028 9.652 -0.0078 -0.3847 -0.4052 18322TIP3 H116475 10.093 11.028 9.735 -1.5577 0.4378 -1.2870 18322TIP3 H216476 10.219 10.974 9.671 -1.0210 -1.3785 1.1676 18323TIP3 OH216477 0.029 4.796 9.724 -0.0374 -0.1758 -0.4018 18323TIP3 H116478 0.082 4.807 9.803 1.9403 1.9176 -1.8915 18323TIP3 H216479 0.023 4.701 9.712 0.5124 -0.5184 1.6606 18324TIP3 OH216480 11.501 8.142 2.661 0.6598 0.0914 -0.5375 18324TIP3 H116481 11.439 8.105 2.724 -0.5493 -0.6351 -2.0839 18324TIP3 H216482 11.520 8.070 2.601 1.7154 0.7975 -1.0768 18325TIP3 OH216483 7.340 3.125 3.213 0.0150 0.3360 -0.5561 18325TIP3 H116484 7.277 3.178 3.164 -0.5973 0.4872 0.3606 18325TIP3 H216485 7.380 3.069 3.147 -1.4142 -0.0868 -1.1130 18326TIP3 OH216486 2.259 11.438 3.464 -0.0447 -0.3989 -0.1404 18326TIP3 H116487 2.293 11.450 3.376 -1.1670 -0.8496 -0.6491 18326TIP3 H216488 2.285 11.348 3.488 0.4948 -0.1819 0.1024 18327TIP3 OH216489 2.396 6.315 0.532 0.7848 -0.2486 -0.5744 18327TIP3 H116490 2.448 6.242 0.496 -0.5399 -1.7488 0.4054 18327TIP3 H216491 2.305 6.291 0.513 0.1307 -0.2983 2.1939 18328TIP3 OH216492 2.334 9.847 1.588 -0.3821 -0.1207 -0.5294 18328TIP3 H116493 2.416 9.878 1.628 -0.2610 -1.5291 0.4111 18328TIP3 H216494 2.273 9.841 1.661 -0.5431 -1.5172 -0.7521 18329TIP3 OH216495 5.756 2.333 10.798 0.3152 -0.4091 -0.0679 18329TIP3 H116496 5.763 2.402 10.732 -2.0334 -0.0925 -0.0709 18329TIP3 H216497 5.780 2.253 10.752 1.5250 0.1759 -0.4969 18330TIP3 OH216498 8.151 3.031 2.589 -0.2243 0.2636 -0.4147 18330TIP3 H116499 8.057 3.020 2.606 -0.0479 -1.0354 -0.1806 18330TIP3 H216500 8.157 3.037 2.493 -0.5562 0.4624 -0.4249 18331TIP3 OH216501 0.001 7.032 6.834 0.0762 0.1884 -0.4741 18331TIP3 H116502 12.118 7.008 6.757 -1.8759 -2.5639 1.4928 18331TIP3 H216503 0.091 7.005 6.812 -0.5907 -1.3456 -1.4866 18332TIP3 OH216504 1.997 0.918 4.392 0.3674 -0.0054 -0.2350 18332TIP3 H116505 2.032 0.829 4.402 1.9790 0.4468 -1.4696 18332TIP3 H216506 1.903 0.908 4.408 0.9762 -1.1971 3.7892 18333TIP3 OH216507 9.629 10.703 1.460 -0.0238 -0.8238 -0.4408 18333TIP3 H116508 9.675 10.637 1.511 -1.2163 -1.6154 -0.3724 18333TIP3 H216509 9.554 10.729 1.514 0.9280 1.3237 -0.0251 18334TIP3 OH216510 1.732 0.849 8.083 -0.1963 -0.2762 -0.4033 18334TIP3 H116511 1.705 0.761 8.058 -1.3378 -0.7169 2.0664 18334TIP3 H216512 1.767 0.839 8.172 -0.6617 1.7876 0.0643 18335TIP3 OH216513 4.205 7.482 8.182 -0.8063 -0.2635 0.3382 18335TIP3 H116514 4.132 7.545 8.183 -0.8004 -0.2102 -1.0583 18335TIP3 H216515 4.226 7.472 8.090 2.0168 0.9110 0.7530 18336TIP3 OH216516 6.449 5.265 9.689 -0.6280 0.7567 -0.3994 18336TIP3 H116517 6.465 5.285 9.781 1.1450 -0.7688 -0.3167 18336TIP3 H216518 6.432 5.350 9.649 1.3179 1.8290 0.8714 18337TIP3 OH216519 0.808 7.578 10.135 -0.1411 0.6316 -0.4009 18337TIP3 H116520 0.814 7.671 10.157 0.0284 0.6011 -0.3167 18337TIP3 H216521 0.852 7.570 10.050 1.2851 0.3715 0.3210 18338TIP3 OH216522 3.880 0.588 1.036 -0.4680 -0.7429 -0.1605 18338TIP3 H116523 3.837 0.502 1.041 -0.2895 -0.8335 -0.1702 18338TIP3 H216524 3.970 0.567 1.013 -0.5840 -0.5178 -0.8538 18339TIP3 OH216525 0.824 6.564 2.138 -0.0636 0.5200 0.2342 18339TIP3 H116526 0.732 6.568 2.165 -0.2385 -1.3495 0.0401 18339TIP3 H216527 0.821 6.568 2.043 0.2646 2.8734 0.2701 18340TIP3 OH216528 10.491 5.510 0.904 0.2093 -0.0164 -0.4754 18340TIP3 H116529 10.427 5.581 0.908 1.9913 1.5912 1.3442 18340TIP3 H216530 10.545 5.530 0.827 0.1411 0.0701 -0.5001 18341TIP3 OH216531 2.449 4.576 2.379 -0.1514 -0.1248 0.4955 18341TIP3 H116532 2.526 4.558 2.326 -0.5513 -0.1562 -0.0910 18341TIP3 H216533 2.402 4.644 2.331 -0.3223 0.1307 1.0173 18342TIP3 OH216534 7.399 7.095 4.496 0.5767 0.0750 -0.0294 18342TIP3 H116535 7.409 7.057 4.583 -0.7269 -1.2610 -0.4165 18342TIP3 H216536 7.370 7.185 4.512 0.9697 0.0475 0.8954 18343TIP3 OH216537 1.864 8.848 7.729 -0.3711 -0.4336 -0.4115 18343TIP3 H116538 1.789 8.898 7.695 -0.6774 -2.5718 -3.2941 18343TIP3 H216539 1.849 8.844 7.823 -2.4139 1.4956 -0.5502 18344TIP3 OH216540 3.714 4.835 2.029 -0.2439 -0.3464 -0.9714 18344TIP3 H116541 3.710 4.741 2.046 -0.4829 -0.1497 0.1652 18344TIP3 H216542 3.634 4.854 1.979 -0.9357 -0.5229 0.0458 18345TIP3 OH216543 5.849 1.336 9.107 -0.2432 -0.3217 0.1528 18345TIP3 H116544 5.799 1.415 9.128 1.0308 0.4241 0.5200 18345TIP3 H216545 5.851 1.334 9.012 -2.4634 -1.3701 0.0808 18346TIP3 OH216546 6.140 6.944 1.187 -0.6089 0.1699 0.7063 18346TIP3 H116547 6.101 6.857 1.176 0.5371 -0.1124 -1.5785 18346TIP3 H216548 6.083 6.987 1.252 -1.3382 -2.1600 1.7334 18347TIP3 OH216549 1.697 8.886 0.077 0.5254 -0.1573 0.3344 18347TIP3 H116550 1.659 8.910 0.161 -0.2709 -1.3339 0.3295 18347TIP3 H216551 1.741 8.803 0.093 0.9602 -0.0491 -0.2527 18348TIP3 OH216552 6.991 7.593 10.555 -0.1227 0.0970 -0.3341 18348TIP3 H116553 6.953 7.663 10.501 0.8255 0.0750 -1.0793 18348TIP3 H216554 6.941 7.515 10.533 1.1290 -0.2192 -2.3074 18349TIP3 OH216555 10.457 8.492 9.512 -0.6183 0.5020 0.3204 18349TIP3 H116556 10.373 8.514 9.553 0.0507 3.6781 0.2784 18349TIP3 H216557 10.468 8.559 9.444 2.4363 0.9032 1.0776 18350TIP3 OH216558 11.660 6.371 8.867 -0.0323 -0.1489 -0.1616 18350TIP3 H116559 11.609 6.338 8.941 0.4954 -0.0171 0.2730 18350TIP3 H216560 11.641 6.310 8.796 1.0157 -1.4996 0.6578 18351TIP3 OH216561 7.390 0.664 8.340 -0.3320 0.2382 -0.1867 18351TIP3 H116562 7.388 0.726 8.413 -0.2821 0.4171 -0.3353 18351TIP3 H216563 7.303 0.671 8.300 -1.0671 -1.3072 1.0448 18352TIP3 OH216564 0.561 9.731 2.537 0.2563 -0.3828 -0.4468 18352TIP3 H116565 0.482 9.785 2.535 -0.7121 -1.7420 -2.2023 18352TIP3 H216566 0.542 9.664 2.602 1.1660 0.9014 1.2044 18353TIP3 OH216567 11.604 11.840 2.060 -0.1855 -0.0390 0.3774 18353TIP3 H116568 11.615 11.750 2.089 -0.5790 -0.7689 -1.5681 18353TIP3 H216569 11.564 11.885 2.134 -2.1772 -2.0210 0.6188 18354TIP3 OH216570 11.804 6.267 6.230 -0.1223 0.0590 0.0098 18354TIP3 H116571 11.857 6.247 6.308 1.1975 -0.4503 -0.9907 18354TIP3 H216572 11.759 6.185 6.211 1.1741 -0.4705 -0.9537 18355TIP3 OH216573 5.180 1.155 8.093 0.0981 -0.2986 -0.0868 18355TIP3 H116574 5.165 1.109 8.175 -0.9912 0.6652 0.2715 18355TIP3 H216575 5.162 1.090 8.025 -1.1069 -0.5174 0.4149 18356TIP3 OH216576 7.675 2.479 0.599 0.4106 -0.0915 0.2924 18356TIP3 H116577 7.666 2.417 0.527 0.7193 0.2596 -0.0512 18356TIP3 H216578 7.607 2.452 0.662 0.5157 -0.7492 0.1327 18357TIP3 OH216579 11.242 8.700 7.497 -0.1356 0.0108 0.5106 18357TIP3 H116580 11.155 8.736 7.517 -0.1107 -0.1802 0.9662 18357TIP3 H216581 11.250 8.624 7.554 0.8706 0.7798 1.4217 18358TIP3 OH216582 3.071 3.439 0.416 -0.1495 -0.1819 -0.1041 18358TIP3 H116583 2.976 3.441 0.428 -0.0946 0.9762 0.2955 18358TIP3 H216584 3.090 3.351 0.385 -1.2783 -0.6450 0.4776 18359TIP3 OH216585 4.542 1.411 3.481 0.0702 0.4194 0.1481 18359TIP3 H116586 4.484 1.358 3.537 -0.2270 0.7034 0.1138 18359TIP3 H216587 4.630 1.381 3.503 -0.0487 0.4450 0.6819 18360TIP3 OH216588 10.659 2.992 2.271 0.0609 0.7363 0.6935 18360TIP3 H116589 10.679 2.994 2.178 0.7445 -1.1354 0.7642 18360TIP3 H216590 10.701 3.070 2.307 1.0170 0.7057 -0.3317 18361TIP3 OH216591 7.697 6.822 9.279 -0.7905 0.2700 0.1301 18361TIP3 H116592 7.773 6.767 9.300 -0.5297 0.0312 -1.3130 18361TIP3 H216593 7.655 6.839 9.363 -0.4244 -1.4965 0.7013 18362TIP3 OH216594 9.663 9.597 8.794 -0.5630 0.4998 0.4775 18362TIP3 H116595 9.701 9.674 8.752 1.9552 -0.6449 0.4787 18362TIP3 H216596 9.601 9.562 8.730 1.5903 0.0179 -1.4936 18363TIP3 OH216597 6.336 5.742 9.383 -0.2765 -0.3000 0.1536 18363TIP3 H116598 6.357 5.835 9.395 -0.3905 -0.3377 0.6618 18363TIP3 H216599 6.320 5.709 9.471 0.6474 -1.0192 0.0607 18364TIP3 OH216600 6.880 4.189 1.511 0.2351 0.6886 0.3672 18364TIP3 H116601 6.806 4.241 1.479 -0.3853 -0.2459 0.2467 18364TIP3 H216602 6.874 4.106 1.463 1.3341 0.5695 0.3953 18365TIP3 OH216603 5.343 9.925 2.689 -0.9010 -0.4465 0.1555 18365TIP3 H116604 5.394 10.004 2.705 1.0041 -1.7832 1.2170 18365TIP3 H216605 5.264 9.936 2.741 1.2448 -0.9434 3.9096 18366TIP3 OH216606 2.601 0.071 6.991 -0.1095 0.0352 -0.5260 18366TIP3 H116607 2.530 0.010 6.973 -0.7090 0.3704 0.6453 18366TIP3 H216608 2.681 0.022 6.967 -0.7029 -0.3493 -1.8156 18367TIP3 OH216609 5.482 2.532 3.926 -0.3085 -0.2756 -0.1761 18367TIP3 H116610 5.478 2.622 3.894 -2.7205 0.7067 2.4074 18367TIP3 H216611 5.573 2.520 3.953 0.3388 0.9252 -1.6675 18368TIP3 OH216612 1.258 6.304 0.921 -0.5337 -0.4192 0.1917 18368TIP3 H116613 1.164 6.321 0.931 -0.6286 -1.4307 1.1690 18368TIP3 H216614 1.275 6.228 0.975 1.2047 0.8093 1.4947 18369TIP3 OH216615 12.035 5.737 1.604 -0.0581 0.7060 -0.0445 18369TIP3 H116616 11.958 5.749 1.548 -1.0241 0.5677 1.2028 18369TIP3 H216617 12.082 5.663 1.565 -0.3213 1.0699 -1.0700 18370TIP3 OH216618 0.180 0.336 8.887 0.8477 -0.2001 -0.0732 18370TIP3 H116619 0.229 0.255 8.891 1.2742 0.0661 0.1592 18370TIP3 H216620 0.243 0.404 8.913 0.1516 0.0549 1.0187 18371TIP3 OH216621 6.368 2.919 3.315 0.6555 -0.3997 -0.0498 18371TIP3 H116622 6.302 2.982 3.289 -0.8858 -1.6397 0.6953 18371TIP3 H216623 6.356 2.908 3.409 3.2439 0.7795 0.5152 18372TIP3 OH216624 5.373 0.484 8.600 0.2424 0.1201 0.2012 18372TIP3 H116625 5.294 0.481 8.654 1.2919 0.5317 1.8181 18372TIP3 H216626 5.414 0.568 8.621 1.1027 -0.0683 -0.6318 18373TIP3 OH216627 2.245 4.714 0.452 0.1794 -0.1090 0.0505 18373TIP3 H116628 2.150 4.715 0.461 -0.1271 -1.6466 -2.2027 18373TIP3 H216629 2.270 4.622 0.462 1.2916 0.1214 -0.4127 18374TIP3 OH216630 5.406 9.734 3.139 0.3090 -0.0942 -0.2698 18374TIP3 H116631 5.482 9.690 3.100 0.1023 -1.4480 0.7936 18374TIP3 H216632 5.332 9.705 3.086 -0.0477 -2.3661 1.3467 18375TIP3 OH216633 10.619 11.944 9.528 0.2031 -0.0493 -0.0750 18375TIP3 H116634 10.570 11.926 9.448 -0.4576 -0.4213 0.4055 18375TIP3 H216635 10.624 12.039 9.532 -0.9930 0.0125 0.1691 18376TIP3 OH216636 8.204 3.200 7.737 0.0789 -0.8303 0.4210 18376TIP3 H116637 8.238 3.242 7.658 0.3513 -0.4889 0.7179 18376TIP3 H216638 8.109 3.200 7.726 0.0191 0.5212 0.7389 18377TIP3 OH216639 12.086 7.584 0.758 0.4914 0.1558 -0.1793 18377TIP3 H116640 12.163 7.634 0.783 1.0580 -0.4121 -0.7598 18377TIP3 H216641 12.084 7.509 0.818 -1.6229 1.9595 2.2165 18378TIP3 OH216642 10.720 8.960 1.446 -0.2835 -0.2170 -0.0671 18378TIP3 H116643 10.649 8.939 1.506 -2.8326 -0.0928 -2.8493 18378TIP3 H216644 10.732 8.880 1.394 1.3125 -0.0499 -0.0310 18379TIP3 OH216645 9.561 11.887 9.286 0.0424 -0.2677 0.1899 18379TIP3 H116646 9.593 11.870 9.374 1.1225 1.5510 0.2136 18379TIP3 H216647 9.469 11.861 9.288 -0.3831 1.1246 2.3347 18380TIP3 OH216648 8.466 0.531 9.958 0.2878 -0.2895 -0.3665 18380TIP3 H116649 8.407 0.462 9.931 0.5877 -1.3303 1.4381 18380TIP3 H216650 8.447 0.605 9.900 -1.8685 -1.0189 -0.6371 18381TIP3 OH216651 8.784 5.977 2.941 0.2919 0.2385 -0.1019 18381TIP3 H116652 8.822 5.918 2.876 0.2122 0.7076 -0.5794 18381TIP3 H216653 8.752 6.052 2.890 -0.4507 0.2679 0.3868 18382TIP3 OH216654 10.883 7.985 9.774 0.3730 0.0333 -0.2217 18382TIP3 H116655 10.834 8.066 9.762 -0.6012 -0.6959 -1.4401 18382TIP3 H216656 10.891 7.975 9.869 -2.1914 0.0279 0.0627 18383TIP3 OH216657 2.011 4.690 10.625 0.2453 0.1483 -0.1823 18383TIP3 H116658 1.995 4.778 10.592 -1.0066 0.0890 0.2210 18383TIP3 H216659 1.969 4.687 10.710 0.6383 -0.7127 0.0007 18384TIP3 OH216660 8.056 4.789 1.209 -0.5735 -0.3141 0.3385 18384TIP3 H116661 8.114 4.840 1.152 -0.3112 -2.0285 -1.0232 18384TIP3 H216662 7.975 4.841 1.212 -1.2836 -0.9486 -3.1737 18385TIP3 OH216663 2.845 2.667 2.478 -0.3054 0.2289 0.6676 18385TIP3 H116664 2.862 2.715 2.397 0.6279 0.8894 1.2354 18385TIP3 H216665 2.776 2.717 2.521 0.2604 0.7453 0.9862 18386TIP3 OH216666 9.688 1.096 0.186 0.4399 0.1259 -0.1847 18386TIP3 H116667 9.756 1.131 0.244 1.8589 -1.4201 -0.8143 18386TIP3 H216668 9.622 1.061 0.246 -0.0440 2.0088 0.4465 18387TIP3 OH216669 0.137 4.766 6.983 0.2202 -0.7081 0.1345 18387TIP3 H116670 0.131 4.675 6.953 -0.3173 -0.8976 0.7769 18387TIP3 H216671 0.218 4.799 6.945 -0.1094 -1.1286 -0.9753 18388TIP3 OH216672 6.838 4.822 8.127 -1.0133 -0.0557 -0.3351 18388TIP3 H116673 6.916 4.817 8.071 0.6340 -1.5230 1.8992 18388TIP3 H216674 6.765 4.829 8.066 0.7037 -0.8269 -2.6336 18389TIP3 OH216675 0.168 10.039 9.970 -0.0647 -0.4660 0.6186 18389TIP3 H116676 0.101 10.067 9.908 1.2048 -1.0956 -1.1071 18389TIP3 H216677 0.163 9.944 9.971 -1.1919 -0.4320 2.8303 18390TIP3 OH216678 2.117 2.193 10.614 -0.2675 0.2391 0.0188 18390TIP3 H116679 2.166 2.124 10.571 -1.1813 -0.3453 -0.1245 18390TIP3 H216680 2.048 2.146 10.663 -0.6431 1.0208 0.2539 18391TIP3 OH216681 10.276 1.927 7.892 -0.3964 0.3550 0.1455 18391TIP3 H116682 10.321 1.863 7.837 -2.6749 0.0441 -1.5338 18391TIP3 H216683 10.191 1.940 7.848 -1.5037 1.6785 2.5007 18392TIP3 OH216684 7.935 11.869 10.603 0.3065 0.5823 0.0346 18392TIP3 H116685 7.968 11.941 10.656 0.6685 -0.8726 1.9275 18392TIP3 H216686 7.886 11.815 10.665 0.4186 -1.0134 -1.2072 18393TIP3 OH216687 8.069 1.231 2.757 0.0047 -0.3757 0.7966 18393TIP3 H116688 7.976 1.247 2.776 -0.1804 0.9367 -0.9634 18393TIP3 H216689 8.068 1.168 2.684 0.4762 -0.0472 0.5042 18394TIP3 OH216690 3.167 7.787 9.071 -0.3850 -0.2253 -0.2270 18394TIP3 H116691 3.152 7.747 8.985 0.0771 -0.7161 -0.0809 18394TIP3 H216692 3.249 7.748 9.102 -0.8545 -0.4839 0.7027 18395TIP3 OH216693 7.003 3.835 1.166 -0.1116 0.4509 0.7250 18395TIP3 H116694 7.070 3.870 1.107 -1.1034 1.4425 0.1317 18395TIP3 H216695 6.996 3.743 1.141 1.6088 0.1038 1.3930 18396TIP3 OH216696 9.933 5.646 2.439 -0.2238 0.1990 -0.0628 18396TIP3 H116697 9.842 5.666 2.463 0.0588 0.9129 0.4444 18396TIP3 H216698 9.977 5.731 2.439 0.6283 -0.2367 0.4567 18397TIP3 OH216699 0.338 1.681 9.479 0.3719 0.1502 -0.2589 18397TIP3 H116700 0.366 1.624 9.551 0.7616 0.7357 0.0574 18397TIP3 H216701 0.254 1.716 9.507 -0.3506 -1.0247 -0.8825 18398TIP3 OH216702 3.389 5.118 0.042 -0.1733 0.5980 -0.2399 18398TIP3 H116703 3.417 5.191 0.097 -1.7511 -0.8052 2.7390 18398TIP3 H216704 3.429 5.041 0.084 0.0627 -0.4398 -2.2525 18399TIP3 OH216705 2.398 6.943 10.194 0.3624 -0.2071 -0.4876 18399TIP3 H116706 2.468 6.879 10.176 0.4090 -0.0909 -0.7269 18399TIP3 H216707 2.384 6.987 10.110 0.5688 0.3345 -0.2410 18400TIP3 OH216708 1.242 2.352 10.780 0.2530 -0.1697 0.3758 18400TIP3 H116709 1.162 2.403 10.794 -1.3359 -1.9429 -1.5096 18400TIP3 H216710 1.218 2.262 10.805 1.6956 -0.7027 -0.0596 18401TIP3 OH216711 7.719 11.206 1.289 -0.1862 -0.1525 -0.0362 18401TIP3 H116712 7.730 11.175 1.199 -1.1191 -2.1719 0.4795 18401TIP3 H216713 7.732 11.128 1.342 0.3361 1.0034 1.6088 18402TIP3 OH216714 0.635 0.128 6.818 -0.8936 -0.0966 0.0337 18402TIP3 H116715 0.674 0.172 6.893 -0.1478 -0.9157 0.1492 18402TIP3 H216716 0.617 0.039 6.849 2.6681 -1.6246 -1.6412 18403TIP3 OH216717 8.342 11.293 2.897 0.0631 -0.2918 0.7675 18403TIP3 H116718 8.371 11.298 2.988 0.4053 -0.4504 0.6687 18403TIP3 H216719 8.401 11.352 2.850 0.2900 -0.6873 0.5503 18404TIP3 OH216720 3.350 5.957 0.285 0.3272 0.2097 -0.4712 18404TIP3 H116721 3.417 5.956 0.353 -0.3038 -0.4702 0.1581 18404TIP3 H216722 3.399 5.962 0.203 1.0874 1.6264 0.0307 18405TIP3 OH216723 11.729 2.439 1.463 0.7104 -0.0774 0.8759 18405TIP3 H116724 11.719 2.347 1.487 1.2923 0.0687 1.7295 18405TIP3 H216725 11.679 2.487 1.530 0.5685 0.2367 0.5481 18406TIP3 OH216726 10.789 9.365 7.683 0.0396 -0.7672 -0.5365 18406TIP3 H116727 10.777 9.270 7.686 -1.6321 -0.6020 -0.9161 18406TIP3 H216728 10.768 9.389 7.593 -1.7286 0.1762 0.0641 18407TIP3 OH216729 0.671 11.782 3.111 0.4752 -0.1176 -0.2501 18407TIP3 H116730 0.739 11.719 3.088 0.6586 0.0204 -0.0827 18407TIP3 H216731 0.621 11.793 3.030 0.3678 -0.5663 -0.2514 18408TIP3 OH216732 7.257 5.307 10.949 -0.1059 0.7225 0.2112 18408TIP3 H116733 7.216 5.391 10.931 -2.5123 -0.0521 1.5605 18408TIP3 H216734 7.218 5.279 11.032 -0.3138 -2.2500 -0.7609 18409TIP3 OH216735 7.568 10.928 2.488 -0.7827 -0.0149 0.1431 18409TIP3 H116736 7.596 10.841 2.515 -0.9115 0.0289 0.4232 18409TIP3 H216737 7.588 10.984 2.564 1.0607 0.5525 -0.6874 18410TIP3 OH216738 4.103 5.432 0.482 0.5861 -0.4115 0.1419 18410TIP3 H116739 4.071 5.370 0.548 -0.7793 0.3421 0.2301 18410TIP3 H216740 4.187 5.462 0.517 0.8809 -1.5857 0.4944 18411TIP3 OH216741 8.116 11.140 0.887 0.3712 0.6491 -0.3096 18411TIP3 H116742 8.129 11.088 0.967 3.8119 2.5136 0.5495 18411TIP3 H216743 8.062 11.213 0.915 0.5058 0.6355 -0.0085 18412TIP3 OH216744 11.682 11.967 9.902 -0.1036 -0.1246 -0.4386 18412TIP3 H116745 11.733 12.022 9.842 0.5020 0.1677 0.3306 18412TIP3 H216746 11.592 11.973 9.869 0.1601 0.3089 -1.1078 18413TIP3 OH216747 1.133 4.810 10.999 0.1635 0.1637 0.2237 18413TIP3 H116748 1.213 4.852 10.969 0.9131 0.2898 2.2893 18413TIP3 H216749 1.129 4.829 0.025 -2.3019 0.1762 0.1855 18414TIP3 OH216750 7.150 0.734 3.380 -0.0559 0.0041 -0.1439 18414TIP3 H116751 7.137 0.789 3.303 -0.6081 -1.1382 -0.8968 18414TIP3 H216752 7.083 0.666 3.372 0.7027 -0.8611 0.6872 18415TIP3 OH216753 10.815 5.178 1.291 0.0499 0.0730 0.1502 18415TIP3 H116754 10.846 5.256 1.246 -0.5244 0.1837 -0.0641 18415TIP3 H216755 10.885 5.156 1.353 0.5382 0.3202 -0.3080 18416TIP3 OH216756 7.490 10.069 8.517 0.1414 -0.4942 0.2438 18416TIP3 H116757 7.513 9.977 8.509 -1.0525 -0.7350 -0.6189 18416TIP3 H216758 7.569 10.110 8.553 1.3877 -1.5150 -1.1739 18417TIP3 OH216759 0.991 8.599 7.569 -0.4672 0.1664 0.2010 18417TIP3 H116760 1.008 8.507 7.590 0.3402 -0.0040 -1.0608 18417TIP3 H216761 1.077 8.641 7.574 -0.9564 1.0769 1.6715 18418TIP3 OH216762 4.165 0.523 2.857 0.3920 -0.4111 -0.5077 18418TIP3 H116763 4.254 0.506 2.888 -0.0157 -1.7675 -0.0284 18418TIP3 H216764 4.121 0.564 2.932 -0.2593 -2.6322 0.4078 18419TIP3 OH216765 9.409 7.899 8.776 -0.7261 -0.1011 -0.3289 18419TIP3 H116766 9.374 7.984 8.802 -0.5137 0.3473 -1.4360 18419TIP3 H216767 9.491 7.890 8.824 0.0422 1.0425 -1.3476 18420TIP3 OH216768 7.368 10.149 0.807 0.0559 0.3443 0.2736 18420TIP3 H116769 7.374 10.230 0.755 -0.7847 0.2990 0.0907 18420TIP3 H216770 7.331 10.085 0.747 0.9566 -0.2592 0.3460 18421TIP3 OH216771 8.465 0.174 10.438 -0.2504 0.9764 0.2539 18421TIP3 H116772 8.388 0.143 10.392 0.5310 -3.3741 1.3526 18421TIP3 H216773 8.440 0.172 10.531 1.2019 -1.0858 0.6725 18422TIP3 OH216774 10.110 0.547 9.776 -0.5246 -0.0138 -0.1230 18422TIP3 H116775 10.017 0.547 9.756 0.0185 1.1355 -3.3824 18422TIP3 H216776 10.142 0.464 9.742 -0.0532 0.5470 -1.0835 18423TIP3 OH216777 5.886 9.234 8.441 -0.0050 -0.4417 0.0514 18423TIP3 H116778 5.874 9.178 8.517 1.4106 2.1437 2.3724 18423TIP3 H216779 5.830 9.310 8.459 -0.0862 -0.0268 -1.8018 18424TIP3 OH216780 11.231 5.754 1.354 -0.0178 0.2554 -0.2045 18424TIP3 H116781 11.204 5.840 1.322 -1.4387 0.0736 0.4044 18424TIP3 H216782 11.244 5.701 1.275 -0.0703 0.7659 -0.5569 18425TIP3 OH216783 6.076 4.239 3.125 -0.0082 0.2189 -0.6498 18425TIP3 H116784 6.132 4.262 3.199 -0.3579 0.0949 -0.3492 18425TIP3 H216785 6.066 4.144 3.131 1.8998 -0.1595 -2.2068 18426TIP3 OH216786 4.739 9.499 9.734 -0.1033 -0.2617 -0.3079 18426TIP3 H116787 4.689 9.546 9.668 -2.4687 -0.3735 1.2943 18426TIP3 H216788 4.695 9.518 9.816 0.9522 -2.4918 0.8618 18427TIP3 OH216789 8.577 11.811 3.433 0.2337 0.0266 -0.4094 18427TIP3 H116790 8.563 11.772 3.519 -0.1616 -0.7703 -0.8262 18427TIP3 H216791 8.627 11.745 3.384 -1.0086 -0.2561 -1.3374 18428TIP3 OH216792 1.893 9.162 9.209 -0.2943 0.1854 -0.0677 18428TIP3 H116793 1.878 9.250 9.242 1.4812 0.8576 -0.9530 18428TIP3 H216794 1.806 9.133 9.179 -0.9035 1.6222 0.2182 18429TIP3 OH216795 9.451 0.619 0.232 -0.0753 0.3866 -0.1394 18429TIP3 H116796 9.372 0.669 0.211 -0.4553 0.2710 0.9484 18429TIP3 H216797 9.501 0.677 0.289 -0.3531 -0.3132 0.8475 18430TIP3 OH216798 11.483 4.953 8.514 -0.7514 0.1700 0.4069 18430TIP3 H116799 11.420 5.024 8.503 -0.1444 0.7951 0.8359 18430TIP3 H216800 11.498 4.949 8.609 0.1071 0.2614 0.2803 18431TIP3 OH216801 11.918 11.381 8.821 -0.0218 -0.4251 0.1867 18431TIP3 H116802 11.944 11.290 8.836 -0.0279 -0.5458 -0.4810 18431TIP3 H216803 11.897 11.384 8.728 -0.1403 0.2338 0.2328 18432TIP3 OH216804 5.266 6.246 1.897 1.3359 -0.5502 -0.2470 18432TIP3 H116805 5.198 6.312 1.912 0.6513 -0.6978 -2.3861 18432TIP3 H216806 5.240 6.171 1.951 -0.0638 -0.5032 -0.8296 18433TIP3 OH216807 10.498 3.855 0.061 0.4472 -0.6283 0.2204 18433TIP3 H116808 10.508 3.774 0.112 1.4795 -0.6852 -0.0552 18433TIP3 H216809 10.572 3.909 0.088 -0.3241 0.3022 0.5211 18434TIP3 OH216810 11.653 10.559 9.901 0.3383 0.8471 0.3321 18434TIP3 H116811 11.655 10.574 9.806 -0.1144 -0.7167 0.0426 18434TIP3 H216812 11.737 10.518 9.920 0.0443 0.2685 0.4213 18435TIP3 OH216813 9.383 10.517 0.218 -0.2153 0.2661 0.3395 18435TIP3 H116814 9.377 10.481 0.130 -0.6115 1.3082 -0.0787 18435TIP3 H216815 9.451 10.585 0.212 0.1467 -0.0266 0.9740 18436TIP3 OH216816 7.647 0.425 10.651 0.2338 0.3083 1.2362 18436TIP3 H116817 7.667 0.419 10.558 -0.0552 2.9317 0.9259 18436TIP3 H216818 7.650 0.334 10.682 -0.8698 -0.8110 -1.5447 18437TIP3 OH216819 7.757 1.192 3.387 0.1645 0.3826 -0.1172 18437TIP3 H116820 7.790 1.122 3.330 0.2743 0.4074 -0.0853 18437TIP3 H216821 7.794 1.272 3.350 0.0383 0.4235 -0.1548 18438TIP3 OH216822 1.005 4.712 9.905 0.2237 -0.5858 0.0973 18438TIP3 H116823 0.933 4.653 9.927 -2.0436 1.8885 -0.3464 18438TIP3 H216824 1.021 4.762 9.985 -0.7940 1.0744 -0.6874 18439TIP3 OH216825 5.434 3.695 1.454 0.3441 -0.3869 0.3415 18439TIP3 H116826 5.464 3.652 1.374 -0.7070 -0.6791 0.0905 18439TIP3 H216827 5.444 3.788 1.435 -1.7301 -0.3507 -0.9343 18440TIP3 OH216828 5.027 8.279 10.514 0.0985 0.0820 -0.1125 18440TIP3 H116829 4.984 8.197 10.490 0.3055 0.0033 -0.2114 18440TIP3 H216830 4.963 8.347 10.491 -0.2917 -0.0834 0.4668 18441TIP3 OH216831 1.689 6.977 2.740 0.1123 -0.2778 0.1165 18441TIP3 H116832 1.675 6.959 2.647 -1.0531 -0.1427 0.2571 18441TIP3 H216833 1.712 7.070 2.743 1.7742 -0.6523 -0.1784 18442TIP3 OH216834 6.201 9.458 8.874 -0.2482 0.5949 0.4279 18442TIP3 H116835 6.122 9.483 8.826 -1.4766 -2.0369 0.9386 18442TIP3 H216836 6.270 9.514 8.837 -1.8658 1.2793 -1.7403 18443TIP3 OH216837 7.993 3.790 1.665 -0.4495 -1.0959 0.4713 18443TIP3 H116838 7.961 3.847 1.736 1.4927 -2.4449 2.5820 18443TIP3 H216839 8.049 3.846 1.612 -1.5572 -0.1775 0.2190 18444TIP3 OH216840 7.465 7.663 8.937 -0.3076 -0.1405 0.8612 18444TIP3 H116841 7.423 7.598 8.879 -0.1137 0.4852 0.0037 18444TIP3 H216842 7.524 7.711 8.880 -0.7952 1.1167 1.3835 18445TIP3 OH216843 4.590 0.560 8.132 0.0023 -0.3278 0.4245 18445TIP3 H116844 4.496 0.561 8.148 0.2280 0.1094 1.8319 18445TIP3 H216845 4.620 0.645 8.163 0.8316 -0.3451 -0.2917 18446TIP3 OH216846 6.408 4.407 1.456 -0.6155 0.3443 -0.8173 18446TIP3 H116847 6.450 4.385 1.538 -0.5613 -0.5578 -1.0696 18446TIP3 H216848 6.408 4.325 1.406 0.1292 1.0693 -2.0657 18447TIP3 OH216849 0.567 10.700 10.282 -0.6575 -0.4190 -0.0458 18447TIP3 H116850 0.625 10.770 10.312 0.4798 -1.4515 0.2366 18447TIP3 H216851 0.624 10.642 10.230 -1.7580 -0.6923 -0.9921 18448TIP3 OH216852 3.509 1.415 1.985 0.6279 -0.1336 -0.0076 18448TIP3 H116853 3.463 1.331 1.976 -0.0156 0.3190 -1.1368 18448TIP3 H216854 3.536 1.437 1.896 3.5284 -0.6111 0.6701 18449TIP3 OH216855 2.636 1.113 1.678 -0.5143 0.2447 -0.0061 18449TIP3 H116856 2.641 1.202 1.645 0.9156 -0.3650 -1.5335 18449TIP3 H216857 2.595 1.122 1.764 -1.3653 2.2382 -0.5635 18450TIP3 OH216858 0.693 1.576 9.694 0.7665 0.3931 -0.0392 18450TIP3 H116859 0.749 1.578 9.771 0.0343 -2.1184 0.6658 18450TIP3 H216860 0.746 1.535 9.626 0.0641 -1.5685 0.5016 18451TIP3 OH216861 7.686 0.314 8.629 -0.3112 -0.3453 0.8604 18451TIP3 H116862 7.616 0.378 8.620 -1.0871 -1.1250 1.1411 18451TIP3 H216863 7.767 0.365 8.628 -0.7996 0.4685 -0.7678 18452TIP3 OH216864 1.667 5.763 10.296 0.5437 0.1687 -0.3125 18452TIP3 H116865 1.646 5.670 10.311 0.6821 0.2112 0.1758 18452TIP3 H216866 1.657 5.775 10.202 -1.5009 0.1684 -0.1360 18453TIP3 OH216867 6.163 2.487 9.703 0.1843 -0.8663 -0.0931 18453TIP3 H116868 6.157 2.489 9.799 -0.5170 -1.2567 -0.1212 18453TIP3 H216869 6.234 2.425 9.685 0.5452 -0.5346 0.1785 18454TIP3 OH216870 3.775 0.557 0.100 0.4780 -0.0213 0.0141 18454TIP3 H116871 3.852 0.511 0.067 0.5867 0.9458 -1.1020 18454TIP3 H216872 3.806 0.602 0.179 1.4039 1.3681 -1.0988 18455TIP3 OH216873 5.230 9.189 1.125 -0.2813 0.2386 -0.3083 18455TIP3 H116874 5.316 9.225 1.106 -0.8946 1.2743 -1.2000 18455TIP3 H216875 5.171 9.264 1.124 -1.1440 -0.3939 0.6945 18456TIP3 OH216876 8.429 10.952 2.295 -0.2590 -0.4130 0.5025 18456TIP3 H116877 8.336 10.970 2.282 0.0021 0.8239 0.2264 18456TIP3 H216878 8.455 11.011 2.365 0.2528 -1.0147 0.8351 18457TIP3 OH216879 3.840 7.401 9.258 0.0280 -0.3270 0.1835 18457TIP3 H116880 3.824 7.427 9.349 1.0381 0.0577 0.2712 18457TIP3 H216881 3.858 7.307 9.262 1.0398 -0.1340 0.5352 18458TIP3 OH216882 11.394 1.979 8.710 -0.0720 0.3364 0.5726 18458TIP3 H116883 11.408 1.972 8.615 -1.5340 1.9919 0.1804 18458TIP3 H216884 11.453 1.914 8.747 -1.5288 -2.4267 -1.5889 18459TIP3 OH216885 6.863 6.780 3.089 -0.3270 0.5672 0.1458 18459TIP3 H116886 6.892 6.815 3.173 -1.2592 -0.8397 1.0955 18459TIP3 H216887 6.790 6.837 3.063 -0.5687 0.5147 0.7000 18460TIP3 OH216888 10.891 2.410 9.645 -0.0682 -0.1833 -0.7419 18460TIP3 H116889 10.812 2.362 9.670 -0.0471 0.6857 1.2158 18460TIP3 H216890 10.955 2.389 9.713 -0.0912 2.5783 0.2769 18461TIP3 OH216891 6.205 10.199 0.989 0.5325 0.3566 -0.0866 18461TIP3 H116892 6.231 10.141 0.918 -0.2198 -0.1189 0.0180 18461TIP3 H216893 6.228 10.287 0.957 1.9259 0.0098 -0.1343 18462TIP3 OH216894 7.696 7.023 10.537 -0.0775 0.1506 -0.1592 18462TIP3 H116895 7.607 7.022 10.573 0.1668 -0.6250 0.4409 18462TIP3 H216896 7.737 6.944 10.571 1.4676 1.4519 1.1344 18463TIP3 OH216897 11.567 1.847 10.497 -0.2319 -0.5016 0.4307 18463TIP3 H116898 11.658 1.848 10.469 -0.1307 -1.9833 0.6011 18463TIP3 H216899 11.558 1.923 10.554 0.5229 0.4364 -0.6557 18464TIP3 OH216900 6.743 8.505 10.732 -0.2507 -0.0826 0.4961 18464TIP3 H116901 6.719 8.592 10.764 -1.0039 0.0468 -0.3516 18464TIP3 H216902 6.838 8.500 10.740 -0.3088 0.4267 1.5042 18465TIP3 OH216903 4.306 6.890 8.215 -0.6831 -0.1345 0.0041 18465TIP3 H116904 4.363 6.958 8.179 -0.0634 -0.6855 -0.0705 18465TIP3 H216905 4.290 6.830 8.141 -1.5165 0.1075 -0.0266 18466TIP3 OH216906 5.216 11.749 2.031 -0.6088 0.5476 -0.0970 18466TIP3 H116907 5.137 11.802 2.048 -0.9774 -0.1313 0.3585 18466TIP3 H216908 5.266 11.755 2.113 -0.2535 0.8558 -0.3346 18467TIP3 OH216909 1.252 3.268 1.226 0.0784 0.9639 -0.0581 18467TIP3 H116910 1.344 3.244 1.239 0.0861 1.3472 0.5942 18467TIP3 H216911 1.217 3.280 1.314 -1.2137 -1.4095 -0.1682 18468TIP3 OH216912 11.883 10.087 0.834 -0.4118 0.0160 -0.1730 18468TIP3 H116913 11.952 10.080 0.768 3.9564 -0.3812 3.8229 18468TIP3 H216914 11.903 10.168 0.881 -1.8768 -0.7336 1.9077 18469TIP3 OH216915 8.120 7.906 1.509 -0.5618 0.2620 0.5929 18469TIP3 H116916 8.070 7.969 1.457 0.8231 -0.7799 -2.1980 18469TIP3 H216917 8.188 7.959 1.552 0.7474 0.7532 -1.9136 18470TIP3 OH216918 4.377 6.027 4.639 0.1076 0.4508 -0.5975 18470TIP3 H116919 4.360 5.981 4.557 -0.0154 0.3309 -0.5049 18470TIP3 H216920 4.301 6.084 4.650 -1.1919 -1.4445 0.7690 18471TIP3 OH216921 8.566 5.839 7.511 -0.0122 -0.0215 -0.3691 18471TIP3 H116922 8.564 5.808 7.420 -0.1194 -0.1897 -0.3110 18471TIP3 H216923 8.539 5.931 7.505 1.6538 0.4863 -0.7055 18472TIP3 OH216924 8.885 0.612 2.743 -0.1889 -0.3926 0.0801 18472TIP3 H116925 8.912 0.655 2.661 0.3750 -1.0616 -0.0915 18472TIP3 H216926 8.793 0.635 2.752 -0.1283 0.1167 -0.4789 18473TIP3 OH216927 5.074 10.736 4.061 0.2573 0.3405 -0.2471 18473TIP3 H116928 5.019 10.783 3.999 0.1637 -0.5692 -0.8732 18473TIP3 H216929 5.029 10.653 4.075 -0.8114 1.2874 2.6353 18474TIP3 OH216930 1.214 3.362 0.596 -0.0989 0.8755 0.4189 18474TIP3 H116931 1.147 3.423 0.627 -1.3932 -0.7584 0.9973 18474TIP3 H216932 1.181 3.276 0.622 1.5594 -0.0912 -0.5499 18475TIP3 OH216933 5.078 6.601 0.648 -0.5045 0.0484 -0.6718 18475TIP3 H116934 5.165 6.561 0.648 -0.4672 0.1190 0.0772 18475TIP3 H216935 5.079 6.661 0.722 -0.8588 0.7915 -1.2540 18476TIP3 OH216936 6.301 1.556 4.375 0.0013 -0.5032 0.2865 18476TIP3 H116937 6.376 1.526 4.425 0.8171 -0.4403 -0.8543 18476TIP3 H216938 6.244 1.479 4.367 -0.2042 -0.4781 1.3839 18477TIP3 OH216939 1.303 8.129 3.263 0.2002 0.2966 -0.3673 18477TIP3 H116940 1.326 8.090 3.347 1.1893 -2.7221 -1.9176 18477TIP3 H216941 1.279 8.055 3.207 0.7226 2.0469 -3.1182 18478TIP3 OH216942 6.860 6.445 9.249 0.1987 -0.0552 -0.2896 18478TIP3 H116943 6.931 6.433 9.186 0.3239 2.4173 -0.7440 18478TIP3 H216944 6.797 6.376 9.228 1.6637 -1.2243 -1.0172 18479TIP3 OH216945 9.054 2.774 8.993 -0.0297 0.8413 -0.1171 18479TIP3 H116946 8.978 2.821 8.958 -0.1976 1.7730 1.4134 18479TIP3 H216947 9.125 2.797 8.933 -0.3927 2.0586 -0.1109 18480TIP3 OH216948 7.626 2.581 2.220 0.0231 0.4199 -0.8208 18480TIP3 H116949 7.649 2.643 2.151 1.1005 1.8875 0.7663 18480TIP3 H216950 7.695 2.591 2.286 -1.6428 0.0956 1.0846 18481TIP3 OH216951 7.608 8.299 2.485 0.2028 0.1037 0.4890 18481TIP3 H116952 7.521 8.273 2.514 -1.2411 1.6005 -2.1037 18481TIP3 H216953 7.599 8.393 2.465 1.9738 -0.0089 -1.1351 18482TIP3 OH216954 6.694 7.900 0.209 -0.3608 0.1598 0.2175 18482TIP3 H116955 6.635 7.916 0.135 -0.5816 4.7275 1.0989 18482TIP3 H216956 6.781 7.892 0.168 -0.7678 0.3432 -0.7118 18483TIP3 OH216957 3.421 1.081 10.937 -0.4971 -0.7035 0.0800 18483TIP3 H116958 3.515 1.087 10.918 -0.2396 0.4648 1.5216 18483TIP3 H216959 3.414 1.010 11.000 -0.5201 -0.5195 0.2861 18484TIP3 OH216960 0.310 7.031 9.919 -0.1724 -0.2889 -0.5605 18484TIP3 H116961 0.367 7.000 9.848 -0.2761 -0.8303 -0.4115 18484TIP3 H216962 0.338 6.981 9.996 -0.5827 -0.2777 -0.4001 18485TIP3 OH216963 10.952 5.936 9.892 -0.3882 -0.2725 0.0109 18485TIP3 H116964 11.041 5.962 9.871 -0.5205 0.6119 0.5346 18485TIP3 H216965 10.961 5.875 9.965 -0.2805 0.7223 0.8445 18486TIP3 OH216966 6.338 11.384 10.319 0.6012 -0.0423 0.0519 18486TIP3 H116967 6.246 11.385 10.295 0.4303 -1.0577 0.5746 18486TIP3 H216968 6.378 11.456 10.270 -0.3980 0.1778 -0.4473 18487TIP3 OH216969 7.271 0.332 9.812 0.3672 -0.6269 0.4017 18487TIP3 H116970 7.230 0.288 9.887 -2.8371 0.8250 -0.3272 18487TIP3 H216971 7.234 0.288 9.736 0.4376 0.5320 -0.3156 18488TIP3 OH216972 4.567 2.863 0.771 -0.1402 0.4932 0.6408 18488TIP3 H116973 4.621 2.818 0.706 -0.5482 -0.9451 1.2450 18488TIP3 H216974 4.490 2.893 0.722 -0.7037 -1.0512 0.5016 18489TIP3 OH216975 6.232 9.151 9.771 0.6182 0.0197 -0.0145 18489TIP3 H116976 6.202 9.224 9.715 -0.4524 0.1113 0.6444 18489TIP3 H216977 6.190 9.074 9.733 -1.2573 0.2592 1.4123 18490TIP3 OH216978 1.139 7.176 0.376 -0.0980 0.0498 -0.1262 18490TIP3 H116979 1.146 7.081 0.382 -0.1953 0.1229 1.5976 18490TIP3 H216980 1.224 7.209 0.404 -0.4453 0.4779 0.4672 18491TIP3 OH216981 8.175 6.235 8.412 -0.5216 -0.1036 0.3989 18491TIP3 H116982 8.193 6.265 8.501 -0.8244 1.5780 -0.0690 18491TIP3 H216983 8.252 6.264 8.361 -0.8537 -0.0779 -0.0950 18492TIP3 OH216984 6.342 2.088 4.040 0.1190 -0.3518 -0.0717 18492TIP3 H116985 6.429 2.112 4.072 0.4749 -0.5474 -0.8829 18492TIP3 H216986 6.358 2.043 3.957 -0.8131 0.5472 -0.7686 18493TIP3 OH216987 11.213 4.468 3.326 -0.2903 -0.1339 0.0246 18493TIP3 H116988 11.120 4.483 3.344 -0.6449 0.2766 -1.8482 18493TIP3 H216989 11.246 4.423 3.403 -2.4351 -1.8053 0.0587 18494TIP3 OH216990 11.189 10.168 7.958 -0.3467 -0.5798 0.8614 18494TIP3 H116991 11.096 10.189 7.945 -0.7733 -3.7298 -3.1465 18494TIP3 H216992 11.235 10.225 7.896 -0.1591 -2.0671 -0.4187 18495TIP3 OH216993 8.028 10.782 8.339 -0.3307 -0.2855 -0.0514 18495TIP3 H116994 8.051 10.825 8.422 1.3298 -0.1416 -0.5615 18495TIP3 H216995 7.948 10.733 8.359 -1.1411 1.4034 1.0788 18496TIP3 OH216996 8.464 10.438 0.659 0.0482 0.0060 -0.2019 18496TIP3 H116997 8.391 10.497 0.638 0.1245 0.2853 0.3169 18496TIP3 H216998 8.478 10.449 0.753 0.3163 -0.5548 -0.1714 18497TIP3 OH216999 5.462 7.748 0.272 -0.0738 0.2697 0.8269 18497TIP3 H117000 5.396 7.800 0.226 -2.1489 0.0422 3.3581 18497TIP3 H217001 5.520 7.813 0.311 0.6621 0.4933 -0.5686 18498TIP3 OH217002 8.285 0.862 10.037 0.1524 0.3144 -0.5649 18498TIP3 H117003 8.318 0.792 10.093 -1.1079 -0.2396 -0.4596 18498TIP3 H217004 8.190 0.859 10.050 0.0295 1.6636 -1.0133 18499TIP3 OH217005 4.444 2.436 1.690 0.4020 -0.4589 0.6501 18499TIP3 H117006 4.393 2.359 1.715 0.7952 -0.0736 2.9213 18499TIP3 H217007 4.513 2.442 1.757 0.8032 1.4637 0.1445 18500TIP3 OH217008 8.348 3.264 8.274 0.6601 0.2470 0.6174 18500TIP3 H117009 8.334 3.264 8.369 -1.6258 1.8358 0.3522 18500TIP3 H217010 8.274 3.214 8.239 0.0053 1.8721 -0.4449 18501TIP3 OH217011 4.893 1.303 2.827 0.1191 0.0067 -0.1021 18501TIP3 H117012 4.828 1.297 2.757 0.4651 -0.3617 -0.3940 18501TIP3 H217013 4.957 1.235 2.807 1.2924 1.1875 -0.5356 18502TIP3 OH217014 7.407 10.714 1.583 -0.3181 -0.3059 -0.0439 18502TIP3 H117015 7.348 10.662 1.529 -1.3533 -0.4405 1.1661 18502TIP3 H217016 7.411 10.667 1.667 1.0489 0.0178 0.1123 18503TIP3 OH217017 6.997 9.926 8.609 0.2330 0.2993 -0.2882 18503TIP3 H117018 7.052 9.868 8.663 1.1629 0.7886 -0.6807 18503TIP3 H217019 7.048 10.007 8.602 -0.9088 1.0690 0.0066 18504TIP3 OH217020 8.894 0.586 9.384 0.3900 -0.2762 0.1592 18504TIP3 H117021 8.825 0.538 9.339 -2.0000 3.2388 -0.2252 18504TIP3 H217022 8.888 0.556 9.475 -0.3553 -1.3485 -0.2185 18505TIP3 OH217023 2.316 11.900 9.885 0.3497 0.1511 0.4827 18505TIP3 H117024 2.303 11.875 9.976 -1.3004 -0.5829 0.0777 18505TIP3 H217025 2.319 11.996 9.886 -1.3603 0.2326 1.1400 18506TIP3 OH217026 7.019 4.119 9.209 -0.3118 0.5540 -0.3610 18506TIP3 H117027 6.945 4.174 9.184 -1.7530 -1.4157 -0.6784 18506TIP3 H217028 7.047 4.153 9.294 -1.0414 1.8325 -0.6152 18507TIP3 OH217029 3.605 5.503 10.303 -0.2982 0.5503 -0.4504 18507TIP3 H117030 3.512 5.491 10.285 -0.1285 -1.4863 -0.2827 18507TIP3 H217031 3.619 5.458 10.386 0.6327 1.8725 0.1382 18508TIP3 OH217032 9.860 1.608 0.437 -0.5674 -0.2845 0.0280 18508TIP3 H117033 9.785 1.616 0.379 0.1884 -1.6106 -1.2015 18508TIP3 H217034 9.929 1.659 0.394 0.4684 -2.5335 -1.1681 18509TIP3 OH217035 7.851 4.154 8.705 -0.2491 -0.0123 0.5331 18509TIP3 H117036 7.857 4.113 8.791 0.3444 0.6400 0.8092 18509TIP3 H217037 7.822 4.243 8.722 0.0261 0.1707 0.0742 18510TIP3 OH217038 11.152 11.381 9.612 -0.1361 0.1699 0.1089 18510TIP3 H117039 11.141 11.287 9.627 0.6781 -0.2323 -1.5852 18510TIP3 H217040 11.218 11.408 9.676 0.6890 -0.7271 -0.3433 18511TIP3 OH217041 8.616 11.458 8.783 -0.4688 -0.2388 0.5702 18511TIP3 H117042 8.674 11.508 8.725 -1.1996 1.9562 1.6039 18511TIP3 H217043 8.673 11.424 8.851 0.2069 -1.7991 -0.7120 18512TIP3 OH217044 10.445 3.688 10.631 -0.6977 0.2035 -0.0399 18512TIP3 H117045 10.380 3.681 10.701 -1.4100 -3.1580 -0.8431 18512TIP3 H217046 10.529 3.675 10.674 -1.1975 -2.9631 0.2304 18513TIP3 OH217047 3.659 6.808 8.446 0.4983 -0.1282 0.1570 18513TIP3 H117048 3.677 6.756 8.524 -0.3676 0.0955 0.5225 18513TIP3 H217049 3.702 6.892 8.463 -1.5630 0.7745 1.4849 18514TIP3 OH217050 5.494 7.587 9.792 -0.6140 -0.1925 0.2267 18514TIP3 H117051 5.439 7.510 9.780 0.2550 -0.7647 -0.2118 18514TIP3 H217052 5.435 7.654 9.828 -1.0273 -1.5710 2.3014 18515TIP3 OH217053 4.422 10.077 3.229 0.2906 0.3335 0.0666 18515TIP3 H117054 4.484 10.098 3.159 1.1323 1.1807 1.0402 18515TIP3 H217055 4.475 10.076 3.308 -1.0598 1.8698 1.0454 18516TIP3 OH217056 0.683 9.740 9.827 0.2052 -0.5466 -0.0735 18516TIP3 H117057 0.757 9.687 9.800 -0.2557 -1.0117 -0.4541 18516TIP3 H217058 0.629 9.681 9.880 -0.4064 -0.5270 -0.6579 18517TIP3 OH217059 2.548 6.170 7.531 -0.2471 0.4858 0.3033 18517TIP3 H117060 2.524 6.145 7.442 0.3300 0.0295 0.2706 18517TIP3 H217061 2.494 6.115 7.587 -0.9043 1.0582 0.2431 18518TIP3 OH217062 2.307 11.559 9.847 -0.0014 -0.1337 -0.2568 18518TIP3 H117063 2.228 11.576 9.899 1.3767 1.6807 1.3909 18518TIP3 H217064 2.285 11.482 9.794 -2.7946 0.2165 0.2517 18519TIP3 OH217065 0.254 8.008 1.969 -0.3814 -0.1549 0.0595 18519TIP3 H117066 0.326 8.011 2.033 0.5748 1.0495 -1.0193 18519TIP3 H217067 0.254 8.095 1.929 -1.4011 -0.6690 -1.0967 18520TIP3 OH217068 7.191 7.273 2.501 -0.2654 0.3910 0.2658 18520TIP3 H117069 7.205 7.361 2.537 -0.3799 0.4435 0.1794 18520TIP3 H217070 7.098 7.271 2.477 -0.4432 0.0043 0.9439 18521TIP3 OH217071 1.025 7.832 8.932 -0.1542 0.0557 -0.4030 18521TIP3 H117072 1.011 7.779 9.010 -1.7508 -1.9644 -1.9385 18521TIP3 H217073 1.080 7.777 8.875 -1.0816 0.3909 -1.6788 18522TIP3 OH217074 1.489 3.274 1.384 0.4807 -0.4055 0.6123 18522TIP3 H117075 1.516 3.345 1.443 0.9174 -0.8575 0.9646 18522TIP3 H217076 1.571 3.242 1.347 0.3010 -0.8583 0.6049 18523TIP3 OH217077 4.869 0.458 2.793 0.2536 0.0515 -0.2484 18523TIP3 H117078 4.948 0.492 2.834 0.0583 -0.1922 0.3320 18523TIP3 H217079 4.900 0.409 2.717 0.6375 0.2361 -0.2092 18524TIP3 OH217080 1.406 4.284 1.771 1.1279 0.3264 0.7341 18524TIP3 H117081 1.494 4.282 1.732 0.8446 -0.2244 0.1033 18524TIP3 H217082 1.380 4.193 1.776 -0.0117 0.5529 -0.5035 18525TIP3 OH217083 9.701 12.135 9.895 0.2414 0.4442 -0.0527 18525TIP3 H117084 9.751 0.032 9.946 0.4685 1.2490 -1.2581 18525TIP3 H217085 9.764 12.101 9.832 0.2599 -1.3475 0.8656 18526TIP3 OH217086 10.913 6.601 7.664 -0.1348 0.7332 -0.2261 18526TIP3 H117087 10.862 6.520 7.657 -0.3892 0.7839 0.8675 18526TIP3 H217088 11.003 6.571 7.679 0.2298 0.6428 -2.2375 18527TIP3 OH217089 5.511 1.071 8.225 -0.2103 0.2409 0.3076 18527TIP3 H117090 5.510 1.159 8.262 0.2004 -0.5089 2.2178 18527TIP3 H217091 5.443 1.072 8.157 -0.2480 1.9874 0.3401 18528TIP3 OH217092 11.689 10.026 7.448 0.1040 0.1258 -0.0179 18528TIP3 H117093 11.783 10.037 7.463 -0.3159 1.8922 1.7243 18528TIP3 H217094 11.678 9.932 7.434 2.3011 0.0675 -1.9227 18529TIP3 OH217095 5.242 5.854 1.699 0.0897 0.2814 0.4869 18529TIP3 H117096 5.234 5.907 1.620 -2.3198 -1.0884 -0.2807 18529TIP3 H217097 5.289 5.775 1.670 1.7960 0.9999 1.1505 18530TIP3 OH217098 6.643 6.937 10.150 -0.3372 0.1744 0.0227 18530TIP3 H117099 6.707 6.885 10.199 -2.2087 0.4113 2.9459 18530TIP3 H217100 6.636 6.893 10.065 0.3238 -2.5912 1.2999 18531TIP3 OH217101 9.711 1.632 10.377 0.1564 -0.0115 -0.7927 18531TIP3 H117102 9.699 1.585 10.460 1.5202 0.0379 -0.5379 18531TIP3 H217103 9.633 1.686 10.368 0.7491 1.2926 1.3436 18532TIP3 OH217104 11.340 6.783 8.613 -0.1322 -0.4790 0.4233 18532TIP3 H117105 11.416 6.828 8.650 0.3718 -1.3024 0.4081 18532TIP3 H217106 11.298 6.740 8.688 0.1853 -1.1285 0.2336 18533TIP3 OH217107 4.055 6.326 1.952 0.4447 -0.1984 -0.3165 18533TIP3 H117108 4.118 6.396 1.969 0.1059 -0.3770 1.9779 18533TIP3 H217109 4.068 6.304 1.860 1.6169 1.8239 -0.6888 18534TIP3 OH217110 7.483 2.049 1.200 -0.5098 0.1053 0.0376 18534TIP3 H117111 7.429 2.059 1.278 -1.1431 -2.2446 -0.0216 18534TIP3 H217112 7.566 2.013 1.232 -0.2037 0.5614 -0.2278 18535TIP3 OH217113 7.753 2.441 0.238 0.3142 -0.0603 -0.1558 18535TIP3 H117114 7.686 2.418 0.303 -0.2003 -0.8578 -0.9522 18535TIP3 H217115 7.819 2.373 0.245 1.2935 0.9507 0.9201 18536TIP3 OH217116 0.986 9.972 3.360 -0.0278 -0.0068 0.6221 18536TIP3 H117117 1.033 9.941 3.437 -1.7900 -1.3095 1.2336 18536TIP3 H217118 0.900 9.998 3.393 -0.9167 -0.8383 -0.9311 18537TIP3 OH217119 1.751 3.527 2.254 -0.0731 0.5610 0.2754 18537TIP3 H117120 1.729 3.615 2.282 -0.9032 0.4031 0.1256 18537TIP3 H217121 1.814 3.496 2.319 3.3409 2.6613 -1.6939 18538TIP3 OH217122 9.283 1.577 7.806 0.2246 0.3926 -0.5501 18538TIP3 H117123 9.323 1.651 7.761 -2.1844 2.3890 0.3645 18538TIP3 H217124 9.344 1.554 7.875 1.2371 1.1850 -1.1507 18539TIP3 OH217125 11.554 12.167 8.440 -0.0737 0.1642 0.3431 18539TIP3 H117126 11.645 0.027 8.450 -0.0653 0.6641 -0.9864 18539TIP3 H217127 11.550 12.083 8.486 1.0296 0.1870 0.5114 18540TIP3 OH217128 1.784 3.119 1.456 0.2185 1.0458 0.0087 18540TIP3 H117129 1.758 3.106 1.364 0.4865 2.8605 -0.3638 18540TIP3 H217130 1.839 3.197 1.454 4.2416 -1.4815 1.0237 18541TIP3 OH217131 5.517 8.896 1.829 0.1680 -0.1501 -0.0274 18541TIP3 H117132 5.489 8.852 1.909 -0.8332 0.9712 0.2812 18541TIP3 H217133 5.591 8.951 1.855 1.9002 -2.1117 -0.5644 18542TIP3 OH217134 3.665 8.838 8.807 -0.1214 0.2051 0.1471 18542TIP3 H117135 3.633 8.810 8.721 -1.4430 0.2365 0.6025 18542TIP3 H217136 3.610 8.913 8.830 0.6592 0.6173 0.7359 18543TIP3 OH217137 8.401 0.142 10.725 0.6179 -0.1808 -0.3029 18543TIP3 H117138 8.345 0.074 10.764 -0.3794 0.9894 0.3780 18543TIP3 H217139 8.350 0.222 10.732 2.3165 0.9209 0.2003 18544TIP3 OH217140 9.022 5.548 8.293 0.8950 0.3941 -0.1953 18544TIP3 H117141 9.064 5.584 8.215 -1.2821 2.2802 -0.5977 18544TIP3 H217142 9.011 5.455 8.274 0.1701 0.8617 -2.2999 18545TIP3 OH217143 5.276 11.051 1.463 -0.0732 0.5762 -0.1263 18545TIP3 H117144 5.358 11.003 1.452 -0.3352 0.0055 0.3816 18545TIP3 H217145 5.272 11.108 1.386 -1.0431 -2.1334 -2.2671 18546TIP3 OH217146 5.895 10.672 9.769 0.0700 0.0839 -0.1350 18546TIP3 H117147 5.886 10.620 9.849 1.3282 -0.5367 -0.3632 18546TIP3 H217148 5.868 10.760 9.794 2.4233 0.4175 1.6051 18547TIP3 OH217149 4.056 5.732 1.472 -0.1763 -0.2131 0.5665 18547TIP3 H117150 3.982 5.762 1.421 1.0416 1.1043 -0.5215 18547TIP3 H217151 4.022 5.722 1.561 -1.5279 0.8790 0.2035 18548TIP3 OH217152 2.357 0.230 3.590 -0.0378 0.4563 -0.5018 18548TIP3 H117153 2.336 0.196 3.502 -1.7802 -1.3015 0.5168 18548TIP3 H217154 2.386 0.153 3.638 1.6715 1.5498 0.2975 18549TIP3 OH217155 9.066 9.686 7.934 -0.0693 -0.6787 0.2386 18549TIP3 H117156 9.112 9.767 7.954 0.5092 -0.7539 -0.7289 18549TIP3 H217157 9.109 9.620 7.987 0.1634 -0.5436 0.2185 18550TIP3 OH217158 6.688 5.297 9.329 -0.7784 0.0945 -0.0387 18550TIP3 H117159 6.691 5.294 9.424 -0.7207 0.6793 -0.0215 18550TIP3 H217160 6.742 5.372 9.305 -0.4674 -0.2861 -0.5512 18551TIP3 OH217161 7.074 4.309 3.908 -0.1037 0.3100 -0.9074 18551TIP3 H117162 7.111 4.230 3.946 0.1732 -0.2639 -2.2889 18551TIP3 H217163 7.041 4.359 3.982 2.5893 0.4349 0.3201 18552TIP3 OH217164 1.471 0.669 8.204 -0.5776 0.4290 0.2899 18552TIP3 H117165 1.416 0.593 8.221 0.9487 -0.6112 0.7815 18552TIP3 H217166 1.542 0.636 8.149 -1.1842 2.0575 -1.5990 18553TIP3 OH217167 10.801 1.949 0.563 0.2571 0.0143 0.1251 18553TIP3 H117168 10.847 1.890 0.623 -2.3558 -2.4652 -0.0833 18553TIP3 H217169 10.868 2.011 0.535 3.3665 -2.9462 0.2435 18554TIP3 OH217170 3.439 0.930 7.900 0.2922 0.2811 0.1879 18554TIP3 H117171 3.480 0.945 7.814 -0.6216 -1.2823 -0.5537 18554TIP3 H217172 3.478 0.849 7.932 -1.2641 -0.5553 0.0421 18555TIP3 OH217173 9.838 4.538 9.882 -0.4781 0.3369 0.0660 18555TIP3 H117174 9.860 4.577 9.967 1.8328 -1.3886 0.3522 18555TIP3 H217175 9.886 4.455 9.880 0.1993 0.6738 -3.2691 18556TIP3 OH217176 8.829 1.073 1.913 0.0436 0.4020 -0.3103 18556TIP3 H117177 8.906 1.017 1.920 -0.5907 -0.3693 1.1040 18556TIP3 H217178 8.767 1.021 1.862 0.3483 0.8869 -1.1734 18557TIP3 OH217179 9.859 5.436 2.659 -0.2381 0.0729 -0.2417 18557TIP3 H117180 9.938 5.477 2.625 -0.5283 0.4667 -0.4468 18557TIP3 H217181 9.886 5.347 2.681 0.4882 0.4858 0.5682 18558TIP3 OH217182 3.302 0.504 8.827 -0.3665 -0.0701 0.1650 18558TIP3 H117183 3.213 0.483 8.799 -0.6253 0.6230 0.4371 18558TIP3 H217184 3.312 0.459 8.911 -0.2947 -0.5136 -0.0771 18559TIP3 OH217185 9.353 6.023 9.651 0.5451 -0.0077 0.5138 18559TIP3 H117186 9.317 5.982 9.730 -0.8966 0.9002 0.3643 18559TIP3 H217187 9.386 5.949 9.599 -1.8644 -1.0481 0.3020 18560TIP3 OH217188 5.174 9.354 10.106 0.1876 -0.1921 0.1533 18560TIP3 H117189 5.195 9.378 10.196 0.4691 -2.0234 0.6334 18560TIP3 H217190 5.259 9.344 10.064 0.1550 -1.5545 0.3547 18561TIP3 OH217191 4.140 0.409 8.778 0.1517 -0.1594 0.1544 18561TIP3 H117192 4.159 0.472 8.709 -1.8348 0.3102 -0.0402 18561TIP3 H217193 4.145 0.460 8.859 0.3361 -0.1944 0.1663 18562TIP3 OH217194 5.839 7.152 9.466 -0.3512 -0.3053 0.2187 18562TIP3 H117195 5.862 7.244 9.454 0.2656 -0.5320 -0.4716 18562TIP3 H217196 5.759 7.153 9.518 1.5111 0.5292 3.3616 18563TIP3 OH217197 9.146 10.777 0.489 0.2898 0.1355 -0.0618 18563TIP3 H117198 9.165 10.757 0.580 0.6386 -1.7419 -0.5062 18563TIP3 H217199 9.078 10.844 0.493 -2.7159 -2.7145 1.6995 18564TIP3 OH217200 2.753 5.752 10.218 0.2429 0.4690 -0.0828 18564TIP3 H117201 2.776 5.664 10.187 -1.1771 -0.1469 0.5241 18564TIP3 H217202 2.789 5.756 10.307 -1.0704 -0.1325 0.5019 18565TIP3 OH217203 8.805 4.437 8.878 0.5556 -0.0926 0.6293 18565TIP3 H117204 8.821 4.480 8.962 1.4341 -0.5253 0.6986 18565TIP3 H217205 8.870 4.366 8.875 -0.4093 -0.9819 0.2185 18566TIP3 OH217206 10.756 5.332 0.509 -0.5286 -0.1563 0.5678 18566TIP3 H117207 10.772 5.386 0.431 -1.9491 -1.0227 -0.3557 18566TIP3 H217208 10.839 5.287 0.523 0.8097 2.3826 1.5245 18567TIP3 OH217209 1.966 2.644 7.445 0.4323 -0.0561 -0.0943 18567TIP3 H117210 1.886 2.600 7.415 1.0461 -1.3145 0.0360 18567TIP3 H217211 2.009 2.673 7.365 -0.4378 1.1834 -0.1360 18568TIP3 OH217212 2.258 2.548 1.243 -0.2327 -0.7488 0.0418 18568TIP3 H117213 2.231 2.494 1.317 -0.0266 -0.6688 0.1754 18568TIP3 H217214 2.191 2.532 1.176 -0.1841 -1.1512 0.0894 18569TIP3 OH217215 1.603 9.351 9.365 -0.2954 -0.0805 -0.5769 18569TIP3 H117216 1.598 9.363 9.460 1.0092 -2.0132 -0.1874 18569TIP3 H217217 1.600 9.439 9.329 -1.8130 0.6525 1.1795 18570TIP3 OH217218 5.880 11.933 0.382 0.2367 0.4762 0.2336 18570TIP3 H117219 5.952 11.992 0.407 0.6227 0.2433 -0.3060 18570TIP3 H217220 5.845 11.902 0.465 1.2831 -0.0282 0.5075 18571TIP3 OH217221 0.401 4.726 1.203 0.5658 -0.6316 0.3245 18571TIP3 H117222 0.429 4.635 1.210 0.0671 -0.7408 1.0196 18571TIP3 H217223 0.482 4.776 1.192 0.8292 -1.1693 -0.2383 18572TIP3 OH217224 3.660 0.594 3.368 -0.0045 0.1918 -0.0888 18572TIP3 H117225 3.703 0.517 3.329 0.7793 0.3855 0.3694 18572TIP3 H217226 3.567 0.572 3.367 0.1503 -0.4818 -0.5909 18573TIP3 OH217227 10.706 8.864 9.175 0.0141 -0.6835 0.2153 18573TIP3 H117228 10.723 8.816 9.094 -1.8922 2.2547 -2.1282 18573TIP3 H217229 10.780 8.925 9.184 0.0637 -0.7858 0.5398 18574TIP3 OH217230 2.555 1.965 2.831 0.6014 0.2300 0.2537 18574TIP3 H117231 2.627 1.903 2.820 -0.2843 -0.5382 -1.6627 18574TIP3 H217232 2.483 1.912 2.867 -0.1196 0.1012 -1.2756 18575TIP3 OH217233 8.973 0.950 0.440 -0.4134 0.0328 -0.3362 18575TIP3 H117234 8.910 0.905 0.384 -0.4949 -0.1089 -0.1260 18575TIP3 H217235 8.965 0.908 0.525 0.7203 -0.7177 -0.5773 18576TIP3 OH217236 3.630 4.936 10.350 0.3570 0.5574 -0.2019 18576TIP3 H117237 3.552 4.889 10.323 0.1813 -0.5407 1.9660 18576TIP3 H217238 3.658 4.985 10.273 -1.0008 -1.0184 -1.7500 18577TIP3 OH217239 1.644 5.709 2.221 0.3672 0.3159 0.7077 18577TIP3 H117240 1.643 5.625 2.267 -1.6337 -0.8004 -1.1838 18577TIP3 H217241 1.641 5.774 2.291 -0.0066 -1.2303 2.2036 18578TIP3 OH217242 3.115 2.212 9.571 0.1171 -0.2421 -0.1510 18578TIP3 H117243 3.196 2.252 9.539 1.1163 -1.2345 1.0454 18578TIP3 H217244 3.106 2.242 9.661 -2.4496 2.1881 -1.0743 18579TIP3 OH217245 2.674 6.372 9.209 -0.1083 0.3369 0.4365 18579TIP3 H117246 2.656 6.357 9.116 -1.6745 -0.5869 0.8415 18579TIP3 H217247 2.660 6.465 9.222 -1.1973 0.2556 -0.0208 18580TIP3 OH217248 4.217 6.430 1.080 0.0661 0.2556 0.2425 18580TIP3 H117249 4.266 6.377 1.142 1.0132 0.5849 -0.1936 18580TIP3 H217250 4.198 6.371 1.007 -0.5863 0.0085 0.6083 18581TIP3 OH217251 11.454 4.390 2.679 0.4690 0.5435 -0.3186 18581TIP3 H117252 11.437 4.474 2.721 -1.6068 -0.6251 1.3647 18581TIP3 H217253 11.373 4.341 2.690 1.6493 -1.7279 -1.1552 18582TIP3 OH217254 0.975 10.513 9.670 -0.3808 -0.4133 0.5556 18582TIP3 H117255 0.901 10.453 9.670 -1.1695 0.5368 0.1454 18582TIP3 H217256 0.950 10.583 9.609 0.4315 0.4193 1.1413 18583TIP3 OH217257 6.762 11.069 10.654 -0.3539 -0.0138 -0.1786 18583TIP3 H117258 6.711 11.016 10.593 0.0675 1.4053 -1.8796 18583TIP3 H217259 6.742 11.034 10.740 -0.9498 -2.1582 -1.1264 18584TIP3 OH217260 0.412 4.833 10.071 -0.2085 0.0031 -0.1690 18584TIP3 H117261 0.370 4.904 10.022 -4.3888 -0.7495 1.7813 18584TIP3 H217262 0.451 4.776 10.005 -1.9063 1.1352 -2.2663 18585TIP3 OH217263 10.047 3.342 2.176 -0.2505 -0.3461 0.1217 18585TIP3 H117264 10.130 3.336 2.129 -0.8638 -1.3623 -0.8710 18585TIP3 H217265 10.042 3.261 2.227 0.0861 0.4334 1.4456 18586TIP3 OH217266 2.489 11.302 7.090 -0.2343 0.0224 -0.1706 18586TIP3 H117267 2.433 11.225 7.087 -0.6277 0.2974 -0.0135 18586TIP3 H217268 2.445 11.366 7.033 -1.3109 1.0325 1.6816 18587TIP3 OH217269 5.430 10.576 7.563 0.3259 -0.0136 -0.0961 18587TIP3 H117270 5.503 10.634 7.584 1.6598 -0.3567 -3.1845 18587TIP3 H217271 5.455 10.491 7.600 0.2340 0.4349 1.0337 18588TIP3 OH217272 7.836 5.007 8.989 -0.1982 -0.4611 -0.1090 18588TIP3 H117273 7.859 4.925 9.033 -1.0007 -0.5039 0.2366 18588TIP3 H217274 7.794 4.980 8.908 0.0676 -0.3851 -0.2735 18589TIP3 OH217275 9.594 0.870 8.171 -0.2537 -0.3629 -0.1081 18589TIP3 H117276 9.582 0.930 8.097 3.0938 0.6964 -0.0006 18589TIP3 H217277 9.674 0.822 8.149 0.3518 -0.6401 2.3931 18590TIP3 OH217278 2.511 6.073 0.905 0.2147 0.7909 0.2462 18590TIP3 H117279 2.525 5.983 0.876 0.1882 -0.0225 2.5363 18590TIP3 H217280 2.583 6.090 0.966 -1.4662 1.1645 2.2394 18591TIP3 OH217281 5.569 1.568 0.622 -0.0128 -0.1342 0.0524 18591TIP3 H117282 5.583 1.528 0.536 -0.3934 0.4503 -0.2880 18591TIP3 H217283 5.479 1.546 0.644 -0.6145 1.4530 -0.6560 18592TIP3 OH217284 3.581 12.065 3.302 0.0892 -0.2049 -0.1767 18592TIP3 H117285 3.585 12.141 3.244 -1.7730 1.0981 1.2431 18592TIP3 H217286 3.487 12.045 3.308 0.1350 0.0194 2.6322 18593TIP3 OH217287 6.530 6.656 1.056 -0.2398 -0.0523 -0.0987 18593TIP3 H117288 6.576 6.735 1.027 0.7730 -0.0340 1.4251 18593TIP3 H217289 6.478 6.630 0.981 -0.3180 1.8579 -0.7724 18594TIP3 OH217290 4.223 0.356 2.109 -0.3845 -0.2012 0.8434 18594TIP3 H117291 4.141 0.380 2.153 0.5643 1.1619 1.9656 18594TIP3 H217292 4.253 0.437 2.068 1.0817 -0.3316 1.6048 18595TIP3 OH217293 4.274 9.883 3.520 0.0918 -0.1812 -0.3960 18595TIP3 H117294 4.353 9.873 3.468 -0.1559 0.5155 -0.9327 18595TIP3 H217295 4.296 9.949 3.586 0.1469 -0.4337 -0.1635 18596TIP3 OH217296 5.128 6.031 2.271 0.3709 0.2801 -0.3330 18596TIP3 H117297 5.172 6.116 2.277 -1.5955 1.2661 1.1656 18596TIP3 H217298 5.095 6.027 2.182 0.8977 0.8546 -0.5574 18597TIP3 OH217299 7.372 3.415 9.885 -0.1489 -0.0963 0.6175 18597TIP3 H117300 7.393 3.507 9.871 1.3914 -0.5800 -0.5308 18597TIP3 H217301 7.405 3.396 9.973 1.2673 0.0090 0.1372 18598TIP3 OH217302 3.017 10.523 2.204 0.3927 -0.6366 -0.2648 18598TIP3 H117303 2.958 10.513 2.130 -0.0993 -2.0569 0.2831 18598TIP3 H217304 3.039 10.616 2.205 -1.3851 -0.1668 -0.8396 18599TIP3 OH217305 12.159 3.104 1.596 -0.4435 0.0657 -0.1143 18599TIP3 H117306 0.074 3.144 1.623 -0.5044 -0.2892 0.6324 18599TIP3 H217307 0.016 3.021 1.556 -0.2689 1.0625 -2.2394 18600TIP3 OH217308 9.239 10.699 10.247 -0.2604 -0.5070 -0.2627 18600TIP3 H117309 9.247 10.792 10.269 0.7176 -0.5670 -0.3042 18600TIP3 H217310 9.154 10.673 10.281 0.9961 -0.5424 3.2664 18601TIP3 OH217311 10.332 7.963 2.325 -0.1210 -0.0515 -0.4992 18601TIP3 H117312 10.426 7.976 2.342 -0.3158 -0.9657 1.5226 18601TIP3 H217313 10.305 7.896 2.388 -2.4746 1.2701 -0.0071 18602TIP3 OH217314 10.151 0.587 0.915 0.6128 -0.1206 0.4203 18602TIP3 H117315 10.125 0.498 0.892 0.7673 -0.2956 0.9115 18602TIP3 H217316 10.070 0.638 0.910 0.2019 -0.6060 1.6668 18603TIP3 OH217317 9.142 10.501 3.700 0.0540 0.0644 -0.4513 18603TIP3 H117318 9.160 10.442 3.628 -2.6787 -2.3626 0.6689 18603TIP3 H217319 9.068 10.462 3.746 -2.1241 4.4811 0.3235 18604TIP3 OH217320 4.688 5.956 1.244 0.2807 0.6821 0.7971 18604TIP3 H117321 4.738 5.876 1.258 -1.1264 -0.1445 1.3372 18604TIP3 H217322 4.659 5.981 1.332 -1.4731 0.2829 0.3658 18605TIP3 OH217323 9.784 6.690 0.100 0.3551 -0.1546 -0.0276 18605TIP3 H117324 9.823 6.612 0.060 -0.6804 0.2150 -1.8752 18605TIP3 H217325 9.858 6.748 0.115 1.0864 -1.2837 0.9671 18606TIP3 OH217326 0.359 7.642 9.178 -0.0048 0.3214 -0.1427 18606TIP3 H117327 0.454 7.655 9.175 0.1959 0.3871 3.0946 18606TIP3 H217328 0.348 7.548 9.193 -0.4443 0.3326 -0.3849 18607TIP3 OH217329 9.705 12.062 2.389 0.5523 0.6473 -0.1497 18607TIP3 H117330 9.632 12.017 2.433 0.0273 0.6297 -1.0165 18607TIP3 H217331 9.665 12.142 2.354 0.7297 0.1776 -1.4488 18608TIP3 OH217332 8.339 2.651 10.423 -0.4191 -0.1922 -0.3357 18608TIP3 H117333 8.412 2.589 10.412 -1.1455 -1.0870 -0.2540 18608TIP3 H217334 8.262 2.595 10.435 -1.2772 0.7197 -1.3728 18609TIP3 OH217335 1.788 9.538 0.766 0.4320 0.3168 -0.0256 18609TIP3 H117336 1.799 9.551 0.860 -1.6039 1.7652 0.0690 18609TIP3 H217337 1.763 9.624 0.733 -0.3050 -0.4867 -1.6612 18610TIP3 OH217338 5.334 1.319 10.631 0.3550 -0.7619 0.0256 18610TIP3 H117339 5.356 1.242 10.577 1.5517 -0.4859 0.0848 18610TIP3 H217340 5.289 1.378 10.571 -0.0355 -1.2489 -0.1754 18611TIP3 OH217341 7.583 2.876 10.934 0.0692 -0.3635 -0.2758 18611TIP3 H117342 7.516 2.868 11.001 0.5383 0.4486 0.3093 18611TIP3 H217343 7.616 2.966 10.943 0.9127 -0.5978 -0.8493 18612TIP3 OH217344 1.047 2.775 1.968 0.4317 0.2059 -0.0099 18612TIP3 H117345 1.119 2.832 1.941 2.5996 -1.6289 1.5182 18612TIP3 H217346 1.085 2.718 2.034 -2.7791 -0.0321 1.8748 18613TIP3 OH217347 6.592 0.805 9.373 0.2950 -0.2521 0.6443 18613TIP3 H117348 6.614 0.849 9.290 0.6107 2.2006 1.9567 18613TIP3 H217349 6.497 0.805 9.376 0.2462 -1.3198 -0.1659 18614TIP3 OH217350 4.044 3.462 0.978 -0.1527 0.5800 0.1510 18614TIP3 H117351 4.083 3.550 0.980 -0.8046 0.8749 0.7891 18614TIP3 H217352 3.951 3.478 0.992 -0.3237 -0.1990 -0.0790 18615TIP3 OH217353 8.496 6.560 10.961 -0.0767 0.1709 0.6145 18615TIP3 H117354 8.490 6.630 11.026 0.7096 2.1741 -1.3482 18615TIP3 H217355 8.410 6.559 10.920 0.0760 0.3401 0.2922 18616TIP3 OH217356 4.921 4.932 2.094 -0.0077 -0.9134 0.4041 18616TIP3 H117357 5.015 4.947 2.081 -0.3265 1.5872 0.6128 18616TIP3 H217358 4.907 4.948 2.187 -0.9218 0.6494 0.0275 18617TIP3 OH217359 6.873 3.410 2.804 -0.1847 0.6931 -0.0176 18617TIP3 H117360 6.862 3.441 2.893 -0.0314 0.1656 0.1917 18617TIP3 H217361 6.904 3.320 2.814 -1.1344 0.2845 -0.5965 18618TIP3 OH217362 6.400 9.904 7.821 0.4419 -0.2150 -0.4307 18618TIP3 H117363 6.346 9.937 7.893 -0.5656 0.1157 -1.3176 18618TIP3 H217364 6.484 9.947 7.833 0.4282 -0.4889 0.7902 18619TIP3 OH217365 9.477 9.172 9.891 -0.0733 0.0871 -0.1147 18619TIP3 H117366 9.480 9.267 9.881 -1.2086 0.2873 1.0798 18619TIP3 H217367 9.568 9.148 9.910 -0.2172 1.4164 2.8774 18620TIP3 OH217368 11.097 1.940 8.570 -0.4465 -0.4980 0.0372 18620TIP3 H117369 11.120 1.857 8.613 1.7074 0.6434 1.2532 18620TIP3 H217370 11.048 1.988 8.636 0.2673 0.0744 0.1606 18621TIP3 OH217371 7.576 2.510 3.106 0.0045 -0.3208 0.5868 18621TIP3 H117372 7.510 2.442 3.093 -0.1250 -0.1061 0.0789 18621TIP3 H217373 7.603 2.534 3.017 1.0256 -0.6539 0.7954 18622TIP3 OH217374 2.929 9.199 8.718 0.1288 0.0539 0.0656 18622TIP3 H117375 2.978 9.117 8.711 -1.3737 -0.7939 -0.9439 18622TIP3 H217376 2.943 9.227 8.809 1.4273 -0.8070 0.1568 18623TIP3 OH217377 3.782 5.180 2.397 -0.1316 -0.3230 0.3661 18623TIP3 H117378 3.704 5.234 2.414 -1.2174 -0.9354 -2.1389 18623TIP3 H217379 3.835 5.232 2.337 0.2368 -0.8420 0.2291 18624TIP3 OH217380 0.507 10.189 3.104 -0.1272 0.5588 -0.2741 18624TIP3 H117381 0.547 10.272 3.080 3.0977 -0.4815 0.9884 18624TIP3 H217382 0.456 10.209 3.183 -0.1445 1.4925 -0.5058 18625TIP3 OH217383 8.505 10.587 9.534 0.0426 -0.6573 0.1577 18625TIP3 H117384 8.473 10.532 9.605 -0.1316 0.8472 1.3053 18625TIP3 H217385 8.548 10.526 9.474 -0.5882 -2.0846 1.0949 18626TIP3 OH217386 7.850 10.940 2.258 0.0507 -0.0564 0.2568 18626TIP3 H117387 7.942 10.958 2.243 0.2450 -1.7475 -0.9227 18626TIP3 H217388 7.849 10.888 2.339 0.2035 -0.4583 0.0062 18627TIP3 OH217389 6.457 11.216 2.783 -0.1557 -0.2824 0.0615 18627TIP3 H117390 6.493 11.260 2.859 -0.2279 -1.3331 0.7242 18627TIP3 H217391 6.522 11.229 2.714 -0.8511 2.1260 -0.2344 18628TIP3 OH217392 9.206 1.956 9.498 0.1017 -0.1480 0.1696 18628TIP3 H117393 9.230 1.890 9.434 0.5635 -1.7324 1.8919 18628TIP3 H217394 9.285 2.011 9.506 0.2231 -0.2609 -0.2205 18629TIP3 OH217395 12.146 1.101 0.498 -0.5602 -0.5435 -0.7646 18629TIP3 H117396 12.091 1.154 0.441 0.2769 0.4572 -0.6702 18629TIP3 H217397 0.066 1.137 0.486 -0.4329 0.0003 1.4934 18630TIP3 OH217398 11.954 8.974 0.303 -0.2814 0.5167 0.3138 18630TIP3 H117399 12.011 9.051 0.298 1.4980 -0.7630 0.2358 18630TIP3 H217400 11.951 8.941 0.213 1.0172 -0.9253 0.7780 18631TIP3 OH217401 8.943 5.664 9.788 -0.0006 -0.6590 0.7276 18631TIP3 H117402 8.857 5.645 9.752 -0.4284 -0.5230 1.6499 18631TIP3 H217403 8.968 5.748 9.750 0.6315 -1.6205 -1.1121 18632TIP3 OH217404 11.339 10.430 3.806 0.2658 0.3705 -0.3863 18632TIP3 H117405 11.351 10.347 3.851 -0.8258 -0.4765 -1.5973 18632TIP3 H217406 11.386 10.494 3.861 -0.1144 -0.7663 1.3397 18633TIP3 OH217407 5.965 8.233 9.355 0.0322 0.5979 0.0807 18633TIP3 H117408 5.931 8.309 9.402 -0.0075 2.0654 -2.1649 18633TIP3 H217409 6.060 8.243 9.358 0.0115 1.8129 -1.7372 18634TIP3 OH217410 8.365 10.395 0.263 0.5135 -0.1005 0.2380 18634TIP3 H117411 8.442 10.410 0.318 0.4568 -0.5741 0.4410 18634TIP3 H217412 8.322 10.319 0.301 -0.5417 0.6869 0.6462 18635TIP3 OH217413 9.649 10.757 9.551 -1.1906 0.5931 -0.7792 18635TIP3 H117414 9.598 10.817 9.606 -0.9245 0.1715 -0.0638 18635TIP3 H217415 9.731 10.804 9.535 -0.6443 0.1132 0.4643 18636TIP3 OH217416 10.085 11.502 0.217 -0.3388 0.0239 0.1507 18636TIP3 H117417 10.040 11.421 0.242 -0.2790 0.5729 2.2744 18636TIP3 H217418 10.168 11.472 0.181 -0.9480 -0.8938 -0.5458 18637TIP3 OH217419 3.534 1.235 4.196 -0.6644 0.1198 0.3266 18637TIP3 H117420 3.618 1.209 4.233 0.1380 0.6646 -1.0453 18637TIP3 H217421 3.472 1.169 4.228 0.3490 -0.5055 1.0509 18638TIP3 OH217422 7.846 7.662 11.019 0.4202 0.0060 0.1959 18638TIP3 H117423 7.817 7.751 11.000 -1.1889 -0.2836 1.1079 18638TIP3 H217424 7.930 7.673 11.064 1.0935 0.9494 -1.2098 18639TIP3 OH217425 6.956 10.254 7.728 -0.1821 -0.0538 -0.0662 18639TIP3 H117426 7.010 10.202 7.668 -0.2985 0.3551 -0.5275 18639TIP3 H217427 6.903 10.189 7.775 -0.0302 -0.3805 -0.3450 18640TIP3 OH217428 9.567 11.768 9.773 -0.2344 -0.3144 -0.5175 18640TIP3 H117429 9.505 11.781 9.844 -0.9166 -0.3162 -1.1007 18640TIP3 H217430 9.554 11.677 9.746 0.0399 -0.3228 -0.6234 18641TIP3 OH217431 1.920 5.604 0.760 0.3056 0.3823 -0.1379 18641TIP3 H117432 1.879 5.562 0.836 0.8013 -0.1881 -0.1785 18641TIP3 H217433 1.932 5.695 0.786 -2.8039 1.1180 -0.8208 18642TIP3 OH217434 5.586 11.854 8.626 -0.9959 0.1314 0.0678 18642TIP3 H117435 5.596 11.911 8.702 0.7987 -0.6552 0.4463 18642TIP3 H217436 5.527 11.785 8.655 1.2390 -1.2899 1.4589 18643TIP3 OH217437 5.721 10.939 9.449 -0.6926 0.3216 -0.3110 18643TIP3 H117438 5.685 10.957 9.362 -3.0452 -0.2585 0.4943 18643TIP3 H217439 5.771 11.018 9.471 -1.3950 1.1281 -1.5112 18644TIP3 OH217440 2.107 5.455 2.714 -0.7322 0.3480 0.7324 18644TIP3 H117441 2.043 5.401 2.668 -1.1756 0.9092 0.6790 18644TIP3 H217442 2.151 5.394 2.774 -1.8520 0.0924 1.3415 18645TIP3 OH217443 9.052 6.799 1.817 0.5874 0.0635 0.1929 18645TIP3 H117444 9.062 6.890 1.788 0.6978 -0.1889 -0.5737 18645TIP3 H217445 8.960 6.779 1.804 0.4320 0.2660 0.9655 18646TIP3 OH217446 3.155 7.347 9.668 0.1891 0.2518 0.2145 18646TIP3 H117447 3.177 7.424 9.615 -2.5653 1.4598 0.6132 18646TIP3 H217448 3.236 7.326 9.714 2.1066 0.4920 -2.7260 18647TIP3 OH217449 1.693 8.274 8.132 0.2860 0.0398 0.1769 18647TIP3 H117450 1.721 8.361 8.162 -1.3599 0.5684 0.2640 18647TIP3 H217451 1.762 8.215 8.163 -0.6686 0.6794 4.1114 18648TIP3 OH217452 1.616 11.546 8.672 0.0708 -0.4021 -0.0710 18648TIP3 H117453 1.702 11.523 8.636 0.5616 1.2803 -0.0711 18648TIP3 H217454 1.585 11.617 8.616 -0.8738 -0.3244 0.5295 18649TIP3 OH217455 11.980 7.800 7.876 0.3839 0.0574 0.4503 18649TIP3 H117456 12.061 7.804 7.825 1.1588 1.3707 1.7411 18649TIP3 H217457 11.976 7.710 7.909 1.1497 -0.0975 0.1279 18650TIP3 OH217458 7.721 5.857 1.250 0.5900 -0.0065 0.3473 18650TIP3 H117459 7.808 5.848 1.290 1.3655 0.0331 -1.2255 18650TIP3 H217460 7.704 5.952 1.251 0.2560 -0.0763 1.2762 18651TIP3 OH217461 2.653 10.200 8.042 -0.0980 0.5691 -0.4607 18651TIP3 H117462 2.652 10.290 8.075 -0.0533 0.4616 -0.1603 18651TIP3 H217463 2.566 10.187 8.005 -1.4617 -0.4027 2.6740 18652TIP3 OH217464 2.840 6.370 9.656 0.5810 0.8291 0.0788 18652TIP3 H117465 2.934 6.370 9.677 0.6705 -1.9161 0.0406 18652TIP3 H217466 2.820 6.461 9.638 2.8767 1.7609 1.6930 18653TIP3 OH217467 6.307 6.247 8.419 0.2316 -0.0632 0.3801 18653TIP3 H117468 6.370 6.318 8.430 1.2288 -0.1354 -3.4734 18653TIP3 H217469 6.223 6.291 8.404 0.3583 0.2225 0.5067 18654TIP3 OH217470 4.806 11.670 9.728 0.4052 -0.0395 -0.1161 18654TIP3 H117471 4.832 11.759 9.752 -1.1201 0.2887 0.3872 18654TIP3 H217472 4.760 11.681 9.645 0.8233 -0.4695 -0.4122 18655TIP3 OH217473 2.943 4.169 8.038 -0.2857 0.3185 0.7251 18655TIP3 H117474 2.875 4.190 7.974 -0.8770 -0.7486 0.9698 18655TIP3 H217475 2.940 4.241 8.101 -1.3356 0.1931 0.8375 18656TIP3 OH217476 0.849 5.439 8.238 -0.5193 0.1120 0.5832 18656TIP3 H117477 0.800 5.492 8.176 -2.4672 -0.1952 1.7749 18656TIP3 H217478 0.804 5.354 8.238 0.2575 -0.3170 1.4395 18657TIP3 OH217479 4.929 1.857 8.240 0.2814 0.0877 -0.4316 18657TIP3 H117480 4.898 1.766 8.242 2.1401 -0.5693 0.2570 18657TIP3 H217481 5.006 1.858 8.297 0.2434 2.1301 -0.3522 18658TIP3 OH217482 4.289 9.441 8.259 0.4628 -0.1878 0.4740 18658TIP3 H117483 4.265 9.471 8.171 -0.9838 -0.5946 0.6986 18658TIP3 H217484 4.296 9.521 8.311 0.9048 0.0255 0.0981 18659TIP3 OH217485 10.721 0.394 1.762 -0.3948 -0.1117 0.1794 18659TIP3 H117486 10.768 0.388 1.844 -1.0827 -0.2374 0.5769 18659TIP3 H217487 10.719 0.304 1.729 0.4832 0.0503 -0.3263 18660TIP3 OH217488 6.224 0.920 1.648 -0.0886 0.0120 0.4540 18660TIP3 H117489 6.197 0.830 1.632 -0.8702 0.4673 -1.0363 18660TIP3 H217490 6.316 0.924 1.621 -0.1346 -0.2842 0.2528 18661TIP3 OH217491 4.252 5.423 9.776 0.5056 0.0104 -0.3698 18661TIP3 H117492 4.319 5.376 9.827 -1.0169 -2.0961 -0.1863 18661TIP3 H217493 4.303 5.476 9.714 2.3605 0.3993 1.3655 18662TIP3 OH217494 2.141 9.927 1.390 0.1726 -0.2928 0.3688 18662TIP3 H117495 2.200 9.912 1.315 -1.5937 -1.9897 -0.7676 18662TIP3 H217496 2.184 9.882 1.463 1.1236 -0.0113 0.0065 18663TIP3 OH217497 1.795 2.497 4.016 0.1772 0.3727 0.2546 18663TIP3 H117498 1.870 2.457 4.061 0.3977 0.4253 -0.0648 18663TIP3 H217499 1.828 2.580 3.983 0.2438 -0.0274 -0.7025 18664TIP3 OH217500 8.678 10.300 3.700 -0.1622 0.1581 0.6232 18664TIP3 H117501 8.735 10.259 3.635 -0.6131 1.3236 -0.5402 18664TIP3 H217502 8.625 10.227 3.733 -0.8488 -0.2732 -1.2976 18665TIP3 OH217503 2.868 4.081 1.199 -0.6115 0.0408 -0.4119 18665TIP3 H117504 2.906 3.997 1.172 0.4987 0.1969 0.5556 18665TIP3 H217505 2.812 4.060 1.274 -1.0084 0.0514 -0.7048 18666TIP3 OH217506 1.003 5.293 2.510 -0.3126 0.2166 0.1200 18666TIP3 H117507 0.921 5.275 2.556 -0.6619 -0.3677 -0.7019 18666TIP3 H217508 0.977 5.305 2.418 0.3139 1.7776 0.1204 18667TIP3 OH217509 9.011 0.302 0.433 -0.1339 -0.5008 -0.2153 18667TIP3 H117510 8.928 0.260 0.409 -1.5011 0.9642 1.5971 18667TIP3 H217511 8.988 0.394 0.446 1.8056 -0.0461 0.3306 18668TIP3 OH217512 11.501 2.371 0.182 -0.2823 -0.0897 -0.1783 18668TIP3 H117513 11.485 2.371 0.088 -1.1136 0.4928 -0.0443 18668TIP3 H217514 11.586 2.326 0.192 -0.6051 -0.9508 -1.1195 18669TIP3 OH217515 10.189 2.527 0.296 0.0716 0.1715 -0.6489 18669TIP3 H117516 10.202 2.514 0.390 2.7239 0.5694 -0.8606 18669TIP3 H217517 10.118 2.467 0.273 -1.2052 0.6523 1.7096 18670TIP3 OH217518 10.903 4.822 10.393 -0.6134 0.6940 0.6484 18670TIP3 H117519 10.985 4.820 10.442 -1.2513 -1.1591 1.7060 18670TIP3 H217520 10.920 4.884 10.322 1.2980 1.2476 1.5185 18671TIP3 OH217521 3.745 12.090 3.525 -0.3110 -0.2042 0.3920 18671TIP3 H117522 3.677 12.060 3.464 -0.8504 -0.6538 1.1907 18671TIP3 H217523 3.697 12.138 3.592 0.3782 1.0694 0.0031 18672TIP3 OH217524 0.496 4.259 9.004 0.2823 0.3094 0.1778 18672TIP3 H117525 0.570 4.243 9.063 0.5094 -1.4666 -0.5171 18672TIP3 H217526 0.530 4.318 8.938 0.8844 0.0285 0.2321 18673TIP3 OH217527 10.539 7.374 7.873 -0.1599 -0.1065 0.1478 18673TIP3 H117528 10.568 7.449 7.925 0.5722 -0.7914 0.7516 18673TIP3 H217529 10.583 7.299 7.913 0.3286 -0.6721 -1.3849 18674TIP3 OH217530 6.495 11.820 10.901 0.3524 -0.1292 0.1926 18674TIP3 H117531 6.575 11.819 10.955 1.8439 -1.0173 -1.8890 18674TIP3 H217532 6.425 11.838 10.963 2.1671 0.7934 2.1135 18675TIP3 OH217533 0.467 2.499 1.145 0.2129 0.2802 -0.2965 18675TIP3 H117534 0.559 2.487 1.166 0.3905 0.1136 -1.1110 18675TIP3 H217535 0.440 2.414 1.108 -1.1869 -0.8709 3.0010 18676TIP3 OH217536 8.150 6.292 1.914 -0.2422 0.5268 -0.2818 18676TIP3 H117537 8.097 6.357 1.867 -1.1815 -0.5522 -0.7561 18676TIP3 H217538 8.086 6.237 1.959 0.4920 -0.6278 -0.6225 18677TIP3 OH217539 0.291 10.998 8.958 0.4193 -0.2754 0.0249 18677TIP3 H117540 0.256 10.952 8.881 -1.3165 -1.0117 1.2143 18677TIP3 H217541 0.215 11.014 9.013 1.6430 0.2129 1.6237 18678TIP3 OH217542 4.827 7.095 7.340 0.3742 0.7438 0.7544 18678TIP3 H117543 4.735 7.087 7.364 0.6897 -0.1834 1.7390 18678TIP3 H217544 4.830 7.169 7.280 -1.3259 -0.4431 -0.9176 18679TIP3 OH217545 1.000 0.410 2.164 0.1087 0.6613 -0.3288 18679TIP3 H117546 0.983 0.504 2.152 -0.9998 0.5068 -0.1447 18679TIP3 H217547 0.913 0.373 2.181 0.6530 -0.2592 0.5324 18680TIP3 OH217548 0.445 5.399 8.889 0.6706 -0.3921 -0.0191 18680TIP3 H117549 0.533 5.390 8.926 0.9705 0.9377 -0.3700 18680TIP3 H217550 0.388 5.410 8.965 0.7442 -1.6069 0.2285 18681TIP3 OH217551 9.702 10.594 2.644 0.2504 0.1211 -0.4465 18681TIP3 H117552 9.764 10.573 2.574 -0.4205 0.2538 -1.0919 18681TIP3 H217553 9.616 10.595 2.600 -0.1347 0.5762 0.3045 18682TIP3 OH217554 6.516 4.709 0.362 -0.3940 0.2544 -0.5165 18682TIP3 H117555 6.592 4.757 0.394 -0.3485 -0.6268 0.7780 18682TIP3 H217556 6.544 4.617 0.361 -1.7571 -0.2458 1.1567 18683TIP3 OH217557 11.418 5.797 8.507 0.1903 -0.2013 0.1702 18683TIP3 H117558 11.398 5.890 8.514 -1.2400 -0.4772 0.1808 18683TIP3 H217559 11.474 5.790 8.430 0.8894 0.7341 0.5690 18684TIP3 OH217560 11.771 10.709 7.945 -0.1058 0.0564 0.3533 18684TIP3 H117561 11.808 10.790 7.980 2.1615 -0.8293 0.1795 18684TIP3 H217562 11.806 10.641 8.002 -0.1416 -0.9869 -0.8279 18685TIP3 OH217563 0.464 0.879 3.568 0.7226 0.0636 -0.1969 18685TIP3 H117564 0.389 0.915 3.521 1.0557 -0.0226 -0.8065 18685TIP3 H217565 0.492 0.949 3.626 0.2019 0.1128 0.0016 18686TIP3 OH217566 5.531 3.766 2.993 0.3386 0.0215 -0.2640 18686TIP3 H117567 5.524 3.671 2.993 1.0681 -0.0855 -1.9983 18686TIP3 H217568 5.561 3.789 3.080 4.4218 -1.7636 -0.9753 18687TIP3 OH217569 10.905 2.918 3.413 0.3878 -0.2041 -0.1616 18687TIP3 H117570 10.942 2.967 3.486 0.1354 0.9866 -0.7957 18687TIP3 H217571 10.936 2.828 3.425 2.8214 0.5476 -0.1899 18688TIP3 OH217572 10.755 3.611 2.616 -0.1336 0.8297 0.1146 18688TIP3 H117573 10.689 3.665 2.572 -1.0549 0.6105 1.1927 18688TIP3 H217574 10.810 3.577 2.545 0.0539 2.6196 -0.6526 18689TIP3 OH217575 8.010 0.943 0.374 0.0922 -0.3576 -0.6800 18689TIP3 H117576 8.096 0.957 0.336 0.6542 -1.1320 0.2622 18689TIP3 H217577 8.018 0.973 0.465 -0.0483 -2.1266 -0.0358 18690TIP3 OH217578 1.980 3.975 1.532 0.2950 -0.0454 -0.7414 18690TIP3 H117579 1.955 3.889 1.499 1.5340 -0.6153 -0.2682 18690TIP3 H217580 1.969 3.969 1.627 -0.1042 0.4953 -0.7466 18691TIP3 OH217581 2.787 10.159 8.517 0.0997 -0.3966 0.3621 18691TIP3 H117582 2.725 10.103 8.470 -0.8703 0.4154 0.6237 18691TIP3 H217583 2.770 10.247 8.484 2.7332 -0.3892 -1.2612 18692TIP3 OH217584 8.204 5.624 10.401 -0.3285 -0.1913 -0.2583 18692TIP3 H117585 8.197 5.694 10.465 1.2723 -0.7326 0.5737 18692TIP3 H217586 8.114 5.595 10.386 -0.7593 0.1505 1.5257 18693TIP3 OH217587 8.828 7.838 0.010 -0.2738 0.0271 0.2330 18693TIP3 H117588 8.806 7.769 11.016 0.8036 -0.7626 0.7124 18693TIP3 H217589 8.745 7.858 0.053 -1.0279 0.5333 -1.3653 18694TIP3 OH217590 10.671 2.000 9.763 0.2956 -0.0189 0.2692 18694TIP3 H117591 10.612 2.038 9.698 0.3882 0.3227 0.3837 18694TIP3 H217592 10.622 1.926 9.800 0.8850 -1.3444 -1.4240 18695TIP3 OH217593 10.830 3.068 2.757 -0.0411 0.0377 -0.4064 18695TIP3 H117594 10.862 3.109 2.837 -1.4343 0.2628 0.0604 18695TIP3 H217595 10.807 2.979 2.782 -1.7895 0.5047 -0.1607 18696TIP3 OH217596 6.572 3.757 8.775 -0.1133 0.3847 -0.0687 18696TIP3 H117597 6.540 3.738 8.687 0.9015 -0.8102 -0.2068 18696TIP3 H217598 6.656 3.712 8.780 -1.1070 -1.4482 2.2469 18697TIP3 OH217599 8.575 6.434 2.001 -0.1180 0.1383 0.7184 18697TIP3 H117600 8.483 6.416 2.016 -0.3629 -1.1131 -1.7892 18697TIP3 H217601 8.576 6.499 1.931 0.8681 -0.8727 -0.2532 18698TIP3 OH217602 1.179 11.460 3.453 0.0618 0.2761 -0.4465 18698TIP3 H117603 1.155 11.386 3.508 1.9230 -0.4021 -0.4737 18698TIP3 H217604 1.204 11.529 3.515 0.6914 0.0354 -0.4312 18699TIP3 OH217605 3.757 7.157 2.451 0.3521 -0.2572 -0.3505 18699TIP3 H117606 3.717 7.105 2.382 -0.3109 -0.4827 0.1814 18699TIP3 H217607 3.825 7.101 2.487 0.4672 -0.2733 -0.5933 18700TIP3 OH217608 4.412 4.413 10.974 -0.5334 -0.0441 -0.1146 18700TIP3 H117609 4.496 4.434 11.014 -0.6023 -0.6675 0.3693 18700TIP3 H217610 4.348 4.458 11.030 -0.6761 -1.4212 0.8786 18701TIP3 OH217611 1.284 10.212 9.521 0.3838 0.1727 1.3700 18701TIP3 H117612 1.192 10.190 9.532 0.5836 -1.9669 -0.4750 18701TIP3 H217613 1.285 10.305 9.500 -1.3945 0.1423 1.0415 18702TIP3 OH217614 0.509 10.417 2.946 -0.3958 0.4314 -0.1028 18702TIP3 H117615 0.505 10.475 2.870 -0.8552 -0.9169 -1.1625 18702TIP3 H217616 0.478 10.470 3.019 0.2931 1.8396 -0.8035 18703TIP3 OH217617 8.338 11.167 8.372 0.1687 -0.3590 -0.1960 18703TIP3 H117618 8.346 11.235 8.305 -1.4669 -1.3389 -1.4544 18703TIP3 H217619 8.245 11.143 8.370 0.0806 -0.4816 2.3911 18704TIP3 OH217620 6.481 8.042 1.798 0.2745 0.2994 -0.5522 18704TIP3 H117621 6.553 8.099 1.826 0.5478 0.0168 -0.6788 18704TIP3 H217622 6.458 7.992 1.876 1.4208 -0.9024 -0.9568 18705TIP3 OH217623 10.749 10.832 8.782 0.3090 -0.4806 0.2486 18705TIP3 H117624 10.812 10.879 8.837 0.2803 0.2526 -0.3260 18705TIP3 H217625 10.673 10.890 8.778 -0.2135 -1.1380 0.5290 18706TIP3 OH217626 3.370 0.196 2.180 -0.4070 0.5392 -0.0308 18706TIP3 H117627 3.354 0.276 2.229 -0.5433 0.0831 0.6920 18706TIP3 H217628 3.443 0.217 2.123 -1.0663 1.4660 -0.5494 18707TIP3 OH217629 8.866 9.521 0.044 -0.2598 0.3607 0.2615 18707TIP3 H117630 8.945 9.472 0.064 -0.3310 -0.6975 -1.7131 18707TIP3 H217631 8.892 9.580 11.041 -1.0852 0.3779 -0.0397 18708TIP3 OH217632 10.265 6.640 9.907 -0.1120 -0.2474 0.4980 18708TIP3 H117633 10.188 6.697 9.910 0.8894 1.3098 -1.4777 18708TIP3 H217634 10.339 6.699 9.917 0.9178 -1.4180 0.0095 18709TIP3 OH217635 6.001 7.962 10.541 -0.1883 -0.2546 0.4734 18709TIP3 H117636 6.031 7.932 10.455 -0.5618 -0.3906 0.3905 18709TIP3 H217637 6.015 8.056 10.540 1.3722 -0.4532 0.8800 18710TIP3 OH217638 0.016 0.368 2.916 0.5261 -0.4727 -0.1569 18710TIP3 H117639 12.114 0.424 2.949 -0.5217 -1.3288 -0.8397 18710TIP3 H217640 12.144 0.281 2.908 1.3728 -0.7845 -1.4574 18711TIP3 OH217641 2.885 8.250 9.808 -0.0218 0.1845 -0.4783 18711TIP3 H117642 2.949 8.276 9.742 2.0221 -0.0276 1.3197 18711TIP3 H217643 2.937 8.212 9.878 -2.2404 -0.9750 0.6294 18712TIP3 OH217644 6.296 8.046 10.751 -0.2948 -0.0019 -0.0113 18712TIP3 H117645 6.370 8.088 10.706 -0.2189 -0.2431 -0.1148 18712TIP3 H217646 6.246 8.118 10.788 1.8572 0.1065 3.0595 18713TIP3 OH217647 4.261 2.765 9.271 -0.6567 -1.2357 0.3636 18713TIP3 H117648 4.235 2.795 9.184 -0.1616 -2.2092 -0.1359 18713TIP3 H217649 4.245 2.671 9.270 0.9640 -1.5464 0.7182 18714TIP3 OH217650 9.053 10.701 9.502 -0.6702 0.1358 -0.0795 18714TIP3 H117651 9.062 10.782 9.553 -0.7372 0.6103 -0.8035 18714TIP3 H217652 9.112 10.714 9.427 -1.2966 -0.1416 -0.6246 18715TIP3 OH217653 8.951 11.322 0.187 -0.1143 0.0916 -0.0928 18715TIP3 H117654 8.957 11.315 0.282 -0.7444 -0.9579 -0.1238 18715TIP3 H217655 9.028 11.373 0.162 1.1441 -1.3012 0.7970 18716TIP3 OH217656 2.514 4.048 10.317 0.1319 0.2556 -0.0936 18716TIP3 H117657 2.456 4.049 10.241 0.2265 3.1126 -0.2258 18716TIP3 H217658 2.587 4.104 10.292 1.1242 -0.2875 1.4421 18717TIP3 OH217659 0.463 7.943 0.820 -0.2053 0.6959 0.4057 18717TIP3 H117660 0.374 7.975 0.812 0.1764 1.6004 -0.4667 18717TIP3 H217661 0.493 7.974 0.905 -1.2350 -1.0303 1.4736 18718TIP3 OH217662 0.448 6.797 2.784 -0.0702 -0.1951 -0.1625 18718TIP3 H117663 0.395 6.810 2.863 -2.3075 -1.0100 -1.4297 18718TIP3 H217664 0.419 6.713 2.749 0.9322 0.0990 -1.8118 18719TIP3 OH217665 7.424 3.586 8.975 0.0758 0.7060 -0.0966 18719TIP3 H117666 7.465 3.598 8.890 0.4074 -1.9734 -0.4061 18719TIP3 H217667 7.344 3.537 8.957 -0.0996 0.5127 1.0731 18720TIP3 OH217668 1.812 1.269 9.245 -0.2968 -0.3493 -0.2378 18720TIP3 H117669 1.851 1.282 9.332 -0.0982 -2.0712 -0.0415 18720TIP3 H217670 1.724 1.235 9.263 -0.3635 -0.4328 -0.7140 18721TIP3 OH217671 6.732 3.134 2.517 -0.0917 0.3755 -0.0339 18721TIP3 H117672 6.822 3.157 2.537 -0.8115 2.8159 0.7681 18721TIP3 H217673 6.693 3.215 2.483 -2.2180 -0.3269 0.5346 18722TIP3 OH217674 3.162 0.527 9.731 -0.4208 -0.3694 -0.0336 18722TIP3 H117675 3.136 0.568 9.813 0.9112 -0.5950 0.5279 18722TIP3 H217676 3.255 0.506 9.743 0.2659 1.0808 -2.2058 18723TIP3 OH217677 1.876 4.280 7.646 0.0565 -0.4475 0.3154 18723TIP3 H117678 1.842 4.194 7.622 1.7866 -0.7401 -1.3727 18723TIP3 H217679 1.936 4.303 7.574 1.3476 1.1712 1.8167 18724TIP3 OH217680 0.411 5.517 8.130 -0.6133 -0.0600 0.0057 18724TIP3 H117681 0.427 5.580 8.059 -2.5670 0.7088 0.1898 18724TIP3 H217682 0.317 5.522 8.145 -0.3535 -0.7918 2.1276 18725TIP3 OH217683 5.753 3.940 8.071 0.6301 0.4874 -0.3246 18725TIP3 H117684 5.838 3.898 8.058 -0.1887 -1.1074 -0.8633 18725TIP3 H217685 5.724 3.908 8.157 0.5786 1.0560 -0.1261 18726TIP3 OH217686 7.018 9.567 8.846 -0.7707 0.5406 0.0702 18726TIP3 H117687 7.073 9.488 8.851 2.2045 2.4650 0.1561 18726TIP3 H217688 6.969 9.567 8.928 0.1967 -0.5410 0.6818 18727TIP3 OH217689 8.942 0.927 10.711 -0.1926 0.2256 -0.1919 18727TIP3 H117690 8.977 0.926 10.622 0.4722 -1.3293 0.0519 18727TIP3 H217691 8.881 0.853 10.713 0.9256 -0.6967 1.0546 18728TIP3 OH217692 0.669 3.205 10.802 -0.3605 -0.4762 -0.6658 18728TIP3 H117693 0.644 3.248 10.884 -1.9359 -3.0304 0.3120 18728TIP3 H217694 0.666 3.275 10.736 -0.2379 1.3919 1.1963 18729TIP3 OH217695 9.395 10.175 10.682 0.1251 0.4677 -0.1070 18729TIP3 H117696 9.403 10.099 10.624 3.7811 -0.5104 1.4326 18729TIP3 H217697 9.446 10.243 10.639 0.1486 0.7844 0.4225 18730TIP3 OH217698 11.874 6.981 7.603 0.4443 0.9460 -0.1504 18730TIP3 H117699 11.801 6.924 7.627 0.9249 0.4421 0.1150 18730TIP3 H217700 11.951 6.926 7.608 1.2511 2.1288 2.4729 18731TIP3 OH217701 9.895 11.970 9.288 0.1859 0.3743 -0.2764 18731TIP3 H117702 9.815 12.022 9.294 0.1052 0.3256 -0.9022 18731TIP3 H217703 9.960 12.029 9.251 1.1107 1.1510 2.3796 18732TIP3 OH217704 9.778 8.862 1.983 -0.6787 0.0368 -0.3761 18732TIP3 H117705 9.796 8.789 1.923 -2.0394 -2.1294 1.6921 18732TIP3 H217706 9.864 8.888 2.016 -0.0368 0.4009 -2.1610 18733TIP3 OH217707 9.595 9.746 9.006 -0.6589 1.2524 0.2033 18733TIP3 H117708 9.625 9.691 9.078 -2.0823 0.8088 0.4670 18733TIP3 H217709 9.631 9.704 8.927 -0.4391 0.8421 0.5196 18734TIP3 OH217710 11.971 9.941 2.763 0.3500 -0.0093 -0.2889 18734TIP3 H117711 12.010 9.930 2.850 0.0259 -2.2211 -0.3514 18734TIP3 H217712 11.948 10.033 2.759 -1.5388 -0.1900 2.8097 18735TIP3 OH217713 2.801 4.945 8.971 0.0498 0.0836 -0.3385 18735TIP3 H117714 2.766 4.878 8.912 0.9428 -0.5014 -0.2289 18735TIP3 H217715 2.779 4.914 9.059 -0.9423 0.7599 -0.3367 18736TIP3 OH217716 10.121 11.311 7.513 0.8056 0.3576 0.0828 18736TIP3 H117717 10.142 11.219 7.530 2.5172 0.7743 0.4605 18736TIP3 H217718 10.137 11.322 7.419 -2.7452 -0.4884 -0.7565 18737TIP3 OH217719 2.395 3.149 9.117 -0.1283 -0.0507 -0.8020 18737TIP3 H117720 2.318 3.127 9.063 0.0809 0.8608 -1.5022 18737TIP3 H217721 2.359 3.197 9.191 -0.3311 -0.5080 -0.6006 18738TIP3 OH217722 7.025 5.242 9.087 -0.5252 -0.2758 -0.5428 18738TIP3 H117723 6.973 5.174 9.043 2.1846 -2.7267 -0.2116 18738TIP3 H217724 6.990 5.245 9.176 -0.8790 -0.9826 -0.6518 18739TIP3 OH217725 6.950 0.124 0.988 0.7841 -0.0650 -0.0751 18739TIP3 H117726 7.004 0.192 0.948 0.6002 -0.2433 -0.6352 18739TIP3 H217727 6.973 0.126 1.081 1.3553 0.2239 -0.2216 18740TIP3 OH217728 11.870 4.924 7.948 0.2978 0.0277 0.1103 18740TIP3 H117729 11.811 4.935 8.023 2.8479 0.4911 2.1927 18740TIP3 H217730 11.911 5.009 7.937 1.2763 -0.5236 -0.6793 18741TIP3 OH217731 10.648 2.628 2.955 -0.4743 -0.1685 0.2520 18741TIP3 H117732 10.694 2.695 3.006 0.5677 -1.4288 1.0288 18741TIP3 H217733 10.594 2.581 3.019 -0.2002 -0.8878 -0.0312 18742TIP3 OH217734 7.558 10.577 2.326 -0.0306 -0.0289 -0.3226 18742TIP3 H117735 7.517 10.491 2.339 -0.5717 0.3671 0.6953 18742TIP3 H217736 7.499 10.638 2.368 -0.0041 0.9471 -1.6383 18743TIP3 OH217737 6.706 0.978 10.768 -0.1381 0.3443 0.0273 18743TIP3 H117738 6.637 0.940 10.712 -1.3634 2.2772 0.1309 18743TIP3 H217739 6.680 0.955 10.857 0.2818 -0.3206 -0.0098 18744TIP3 OH217740 11.921 5.046 9.520 0.1616 0.1335 -0.1536 18744TIP3 H117741 12.015 5.039 9.509 0.2713 -4.8551 1.4591 18744TIP3 H217742 11.887 4.959 9.497 -3.8546 1.1899 0.8877 18745TIP3 OH217743 3.757 11.225 2.830 -0.2587 -0.0069 0.7197 18745TIP3 H117744 3.832 11.273 2.794 -0.9365 0.9314 0.5256 18745TIP3 H217745 3.763 11.138 2.791 0.2245 0.3439 -0.0071 18746TIP3 OH217746 6.333 3.900 1.422 -0.3228 0.6404 -0.4715 18746TIP3 H117747 6.360 3.850 1.499 0.5898 2.1054 0.2107 18746TIP3 H217748 6.237 3.900 1.426 -0.3079 0.0615 0.2379 18747TIP3 OH217749 9.387 1.658 8.292 0.5847 0.3009 -0.2062 18747TIP3 H117750 9.482 1.650 8.287 0.5613 0.1474 -0.4270 18747TIP3 H217751 9.361 1.597 8.360 0.6491 0.3899 -0.1010 18748TIP3 OH217752 1.917 11.931 0.198 0.5935 0.5622 0.5383 18748TIP3 H117753 1.832 11.972 0.180 0.2894 0.3974 1.5651 18748TIP3 H217754 1.981 11.996 0.168 0.1083 0.9441 0.3126 18749TIP3 OH217755 5.905 5.526 2.062 -0.4573 -0.6650 0.3438 18749TIP3 H117756 5.855 5.599 2.099 -0.5912 -1.0122 0.8696 18749TIP3 H217757 5.995 5.541 2.091 -0.2044 0.0821 -0.7926 18750TIP3 OH217758 2.773 7.007 0.972 -0.1299 -0.1583 0.3283 18750TIP3 H117759 2.772 7.100 0.949 -0.7237 0.0741 1.2345 18750TIP3 H217760 2.859 6.977 0.945 0.2370 0.7664 0.4155 18751TIP3 OH217761 7.752 3.773 1.032 -0.2303 -0.1937 -0.0786 18751TIP3 H117762 7.714 3.784 1.119 -1.7651 0.6864 -0.8205 18751TIP3 H217763 7.677 3.772 0.973 0.8314 0.3682 -1.5002 18752TIP3 OH217764 7.401 5.574 2.657 -0.2119 -0.0756 -0.1865 18752TIP3 H117765 7.328 5.620 2.614 0.5477 2.0530 0.6960 18752TIP3 H217766 7.455 5.542 2.584 -1.2532 -0.4380 -0.8297 18753TIP3 OH217767 10.261 8.314 8.232 0.0881 0.1820 -0.6845 18753TIP3 H117768 10.317 8.237 8.227 -0.5869 -0.2509 -1.8582 18753TIP3 H217769 10.172 8.279 8.235 -0.1564 0.8429 1.6450 18754TIP3 OH217770 9.001 9.381 8.037 -0.1019 0.2020 -0.4574 18754TIP3 H117771 8.992 9.371 7.942 -0.0793 -0.9713 -0.3458 18754TIP3 H217772 9.089 9.415 8.049 -0.4278 1.2842 -0.8941 18755TIP3 OH217773 6.148 0.677 0.337 -0.3169 0.1881 0.7431 18755TIP3 H117774 6.239 0.705 0.344 -0.2982 0.3162 0.0847 18755TIP3 H217775 6.149 0.604 0.275 -0.7290 0.5982 0.2295 18756TIP3 OH217776 1.764 0.878 2.757 -0.2567 -0.6228 0.0775 18756TIP3 H117777 1.808 0.834 2.685 -2.0196 1.2909 -2.3283 18756TIP3 H217778 1.679 0.834 2.765 -1.3894 1.1608 -1.3085 18757TIP3 OH217779 2.659 5.707 0.413 -0.6529 0.0470 0.6642 18757TIP3 H117780 2.732 5.755 0.373 -0.0063 -1.0627 0.4701 18757TIP3 H217781 2.581 5.753 0.382 -0.1990 -0.9426 -2.1877 18758TIP3 OH217782 9.820 5.235 0.487 0.3057 0.2388 0.1573 18758TIP3 H117783 9.756 5.266 0.423 -0.4706 1.5122 1.4845 18758TIP3 H217784 9.903 5.274 0.460 0.0502 0.4905 -0.2655 18759TIP3 OH217785 0.710 7.100 8.948 -0.3163 0.3699 -0.6675 18759TIP3 H117786 0.626 7.145 8.942 0.9725 2.7854 -1.7301 18759TIP3 H217787 0.776 7.170 8.948 1.7862 -1.4782 -1.4850 18760TIP3 OH217788 4.831 1.582 8.286 -0.4400 0.4415 0.5888 18760TIP3 H117789 4.735 1.580 8.292 -0.4393 -0.6822 0.4335 18760TIP3 H217790 4.860 1.582 8.378 -0.5810 0.6735 0.6358 18761TIP3 OH217791 8.687 11.071 9.239 -0.0450 0.6961 0.4432 18761TIP3 H117792 8.739 11.016 9.299 0.2557 -1.0729 -1.3363 18761TIP3 H217793 8.596 11.050 9.260 -0.1152 2.6625 2.5259 18762TIP3 OH217794 2.355 7.935 2.907 0.3496 0.1097 0.2277 18762TIP3 H117795 2.273 7.975 2.938 0.2275 -0.3651 0.5260 18762TIP3 H217796 2.423 7.978 2.958 0.1257 -0.8755 1.3971 18763TIP3 OH217797 6.372 3.333 3.057 -0.3194 0.0121 0.0929 18763TIP3 H117798 6.371 3.364 2.966 -0.7030 -1.0428 -0.2787 18763TIP3 H217799 6.397 3.241 3.050 -0.5960 -0.1396 1.0416 18764TIP3 OH217800 0.762 2.251 8.763 -0.2916 -0.0810 -0.1777 18764TIP3 H117801 0.667 2.249 8.777 -0.6205 -2.2574 -2.0667 18764TIP3 H217802 0.795 2.177 8.813 0.5247 0.9258 0.8256 18765TIP3 OH217803 0.865 5.255 9.284 0.2114 -0.0895 0.2340 18765TIP3 H117804 0.790 5.222 9.333 -0.0249 -1.3268 -0.9164 18765TIP3 H217805 0.860 5.350 9.294 -1.5006 -0.1462 0.2274 18766TIP3 OH217806 1.888 0.515 0.514 -0.4361 -0.2978 0.2979 18766TIP3 H117807 1.850 0.548 0.596 -0.2864 -1.6740 0.9556 18766TIP3 H217808 1.817 0.468 0.471 -0.1391 -0.8394 0.3784 18767TIP3 OH217809 7.330 5.850 0.206 -0.2370 -0.1103 0.5213 18767TIP3 H117810 7.397 5.915 0.185 1.8993 -2.3722 -0.0532 18767TIP3 H217811 7.285 5.835 0.123 0.0079 -0.1757 0.3986 18768TIP3 OH217812 6.180 7.781 1.260 0.2904 -0.3088 -0.4883 18768TIP3 H117813 6.249 7.717 1.245 1.1239 0.6452 -0.8576 18768TIP3 H217814 6.169 7.784 1.355 2.6900 1.4436 -0.1672 18769TIP3 OH217815 5.408 2.369 0.585 0.1321 0.1678 0.1475 18769TIP3 H117816 5.369 2.421 0.515 -0.0765 2.9157 2.1349 18769TIP3 H217817 5.502 2.368 0.565 0.0646 0.8390 -0.2123 18770TIP3 OH217818 1.320 6.272 9.410 -0.4641 -0.3587 -0.1034 18770TIP3 H117819 1.242 6.302 9.362 -0.2543 -2.1186 -1.6579 18770TIP3 H217820 1.361 6.210 9.351 1.9441 0.2297 0.8621 18771TIP3 OH217821 5.016 3.724 2.484 0.2230 0.4573 0.1394 18771TIP3 H117822 4.932 3.744 2.444 0.3701 1.4423 0.3174 18771TIP3 H217823 5.012 3.764 2.571 -0.8271 -3.1871 1.9829 18772TIP3 OH217824 11.394 10.845 9.837 0.0739 0.0396 -0.0445 18772TIP3 H117825 11.426 10.913 9.778 -0.0114 0.2372 0.1354 18772TIP3 H217826 11.311 10.878 9.870 -0.6817 -0.7861 -1.0527 18773TIP3 OH217827 2.592 3.738 3.516 -0.0279 -0.5264 0.1207 18773TIP3 H117828 2.599 3.664 3.576 1.3499 0.4731 1.2632 18773TIP3 H217829 2.682 3.757 3.489 -0.5856 -0.9050 -2.2914 18774TIP3 OH217830 2.673 10.036 8.276 -0.0240 -0.1315 0.4168 18774TIP3 H117831 2.646 9.992 8.195 -0.7103 1.9994 -0.6065 18774TIP3 H217832 2.727 10.109 8.246 1.6874 -0.6453 2.0808 18775TIP3 OH217833 6.380 11.707 2.330 -0.0380 0.1666 -0.2279 18775TIP3 H117834 6.416 11.651 2.399 0.9283 -1.1047 -1.7035 18775TIP3 H217835 6.413 11.794 2.350 0.1544 -0.1619 0.9606 18776TIP3 OH217836 6.095 4.757 9.521 -0.1189 0.3576 0.3701 18776TIP3 H117837 6.142 4.804 9.452 -0.7118 1.7326 0.8635 18776TIP3 H217838 6.019 4.719 9.477 0.7334 -0.7952 -0.1722 18777TIP3 OH217839 4.662 11.091 9.603 -0.1076 -0.0094 -0.4883 18777TIP3 H117840 4.669 11.026 9.534 -1.0421 -0.9749 0.2982 18777TIP3 H217841 4.641 11.041 9.682 -0.7662 1.2311 0.1520 18778TIP3 OH217842 2.569 1.281 7.901 -0.0108 -0.0078 0.7032 18778TIP3 H117843 2.659 1.280 7.867 -0.5989 0.3642 -0.9499 18778TIP3 H217844 2.575 1.238 7.987 1.9525 1.1795 1.2103 18779TIP3 OH217845 2.247 10.733 7.889 -0.2582 0.1128 -0.1115 18779TIP3 H117846 2.290 10.798 7.833 2.0455 -1.7445 -0.6516 18779TIP3 H217847 2.199 10.677 7.829 0.8382 -0.8804 -0.0879 18780TIP3 OH217848 0.291 11.729 9.959 -0.0044 -0.1392 0.2135 18780TIP3 H117849 0.379 11.759 9.985 -0.5150 1.0888 0.5974 18780TIP3 H217850 0.249 11.704 10.041 -0.4403 0.4838 0.1858 18781TIP3 OH217851 7.874 3.946 1.870 -0.5213 0.0574 -0.2509 18781TIP3 H117852 7.780 3.928 1.862 -0.5468 -1.6181 2.3837 18781TIP3 H217853 7.899 3.904 1.952 2.5601 0.4842 -0.8506 18782TIP3 OH217854 7.169 5.332 0.876 -0.5596 -0.2799 -0.2654 18782TIP3 H117855 7.130 5.389 0.809 -2.2845 0.0416 0.9410 18782TIP3 H217856 7.111 5.257 0.881 -0.3746 -0.3777 0.7477 18783TIP3 OH217857 1.258 10.809 9.894 -0.2794 0.0591 -0.8486 18783TIP3 H117858 1.185 10.869 9.885 -0.0739 0.5404 0.3910 18783TIP3 H217859 1.233 10.753 9.968 0.2126 -0.3508 -0.9899 18784TIP3 OH217860 3.832 11.570 0.725 0.2765 0.3979 -0.3389 18784TIP3 H117861 3.871 11.500 0.777 -1.9014 0.4855 1.5435 18784TIP3 H217862 3.808 11.527 0.643 -0.6635 -1.0040 0.6198 18785TIP3 OH217863 11.023 4.053 2.735 0.5876 -0.1125 -0.3885 18785TIP3 H117864 10.968 3.995 2.682 -0.3813 -0.2871 0.7908 18785TIP3 H217865 11.020 4.016 2.823 1.5290 0.6405 -0.0266 18786TIP3 OH217866 2.486 7.249 1.596 0.4894 -0.2330 -0.2464 18786TIP3 H117867 2.476 7.269 1.503 -3.3355 1.5733 0.3817 18786TIP3 H217868 2.514 7.157 1.597 3.0604 0.3632 -3.1119 18787TIP3 OH217869 10.796 6.108 3.007 0.4143 0.8304 -0.7122 18787TIP3 H117870 10.789 6.037 2.944 -2.2395 0.1340 0.2139 18787TIP3 H217871 10.740 6.177 2.972 -2.2895 -0.1124 1.4017 18788TIP3 OH217872 0.035 4.178 2.038 0.4580 -0.7772 0.2914 18788TIP3 H117873 12.116 4.140 2.029 -0.5156 1.0668 1.3558 18788TIP3 H217874 0.021 4.272 2.035 2.8275 -0.3813 -2.7376 18789TIP3 OH217875 10.579 9.060 10.381 -0.2191 -0.7409 0.0326 18789TIP3 H117876 10.507 9.036 10.439 -0.1146 1.9054 1.4184 18789TIP3 H217877 10.545 9.134 10.330 0.5005 -1.4897 -1.6242 18790TIP3 OH217878 11.214 0.049 0.138 0.4643 0.4160 -0.7002 18790TIP3 H117879 11.303 0.065 0.167 1.0308 -2.3721 -0.5853 18790TIP3 H217880 11.213 0.074 0.046 0.7022 2.4816 -0.1851 18791TIP3 OH217881 0.487 3.269 1.728 -0.0858 -0.0454 0.2373 18791TIP3 H117882 0.502 3.363 1.726 -1.0886 0.1336 0.8881 18791TIP3 H217883 0.471 3.249 1.820 0.1524 -0.8678 0.1121 18792TIP3 OH217884 8.492 2.124 0.112 -0.2486 0.2865 0.1679 18792TIP3 H117885 8.533 2.039 0.094 1.4397 1.6900 -3.6434 18792TIP3 H217886 8.553 2.169 0.169 -0.3961 -0.4125 0.9114 18793TIP3 OH217887 4.809 0.529 10.115 -0.1627 0.0821 0.2768 18793TIP3 H117888 4.766 0.467 10.175 0.2971 0.0849 0.6142 18793TIP3 H217889 4.880 0.567 10.167 -0.5202 0.9957 0.1084 18794TIP3 OH217890 9.191 11.804 2.585 -0.0025 0.5831 -0.9919 18794TIP3 H117891 9.237 11.720 2.587 -1.3510 -0.1927 0.9128 18794TIP3 H217892 9.119 11.791 2.524 -2.5573 -1.1252 2.0689 18795TIP3 OH217893 4.893 10.884 8.381 -0.3634 -0.1365 -0.1408 18795TIP3 H117894 4.959 10.838 8.433 0.5879 1.0422 -0.2524 18795TIP3 H217895 4.897 10.974 8.412 -1.9543 -0.0365 -0.1520 18796TIP3 OH217896 7.549 8.872 10.664 0.9356 -0.3706 0.5774 18796TIP3 H117897 7.513 8.809 10.727 1.3389 0.2795 1.4861 18796TIP3 H217898 7.567 8.950 10.717 0.4285 0.5178 -0.5287 18797TIP3 OH217899 1.573 3.653 8.297 -0.4237 0.3136 0.2333 18797TIP3 H117900 1.632 3.600 8.351 0.1679 -0.2222 -0.9136 18797TIP3 H217901 1.614 3.739 8.294 -0.8171 0.5474 1.1904 18798TIP3 OH217902 0.726 8.671 9.405 -0.0491 -0.3206 0.1449 18798TIP3 H117903 0.703 8.703 9.493 0.4282 -1.0523 0.5434 18798TIP3 H217904 0.657 8.707 9.349 0.7915 1.9571 0.4487 18799TIP3 OH217905 1.034 0.999 1.033 -0.1043 -0.0820 -0.1130 18799TIP3 H117906 1.062 1.088 1.011 -0.7155 -0.0160 -0.6597 18799TIP3 H217907 1.002 0.963 0.950 2.1052 -1.5752 -0.3921 18800TIP3 OH217908 10.514 9.925 0.073 -0.1854 0.7192 0.3227 18800TIP3 H117909 10.461 10.004 0.081 0.2629 1.4100 -2.3414 18800TIP3 H217910 10.567 9.940 11.062 0.4250 -1.9483 0.1210 18801TIP3 OH217911 3.356 1.390 2.634 -0.3013 0.0720 0.5649 18801TIP3 H117912 3.343 1.307 2.590 -1.5983 0.1835 0.7128 18801TIP3 H217913 3.361 1.368 2.727 0.0832 0.0926 0.5534 18802TIP3 OH217914 1.543 2.570 10.150 0.3994 -0.3086 0.7646 18802TIP3 H117915 1.612 2.541 10.210 1.1545 1.3214 0.7423 18802TIP3 H217916 1.463 2.563 10.201 0.5067 -2.4158 0.7333 18803TIP3 OH217917 7.084 11.839 10.432 0.0256 0.0672 -0.4204 18803TIP3 H117918 7.028 11.913 10.405 1.1933 0.4604 -1.9375 18803TIP3 H217919 7.067 11.829 10.526 -0.3142 2.1384 -0.2124 18804TIP3 OH217920 10.540 2.762 0.312 0.2341 -0.1932 -0.5063 18804TIP3 H117921 10.496 2.732 0.392 1.6256 1.2532 0.9017 18804TIP3 H217922 10.469 2.793 0.256 -1.0315 -3.5646 -1.0137 18805TIP3 OH217923 12.050 1.241 0.292 -0.1223 0.5539 -0.6182 18805TIP3 H117924 11.975 1.191 0.263 0.7932 -0.6440 -0.9909 18805TIP3 H217925 12.054 1.316 0.232 -1.1792 0.8061 -0.3946 18806TIP3 OH217926 6.916 4.114 0.300 -0.4213 0.5488 0.6169 18806TIP3 H117927 6.905 4.127 0.206 2.6389 2.0778 0.3616 18806TIP3 H217928 6.896 4.200 0.338 0.8972 0.6841 1.0413 18807TIP3 OH217929 3.110 1.212 3.778 1.0645 0.2545 0.3307 18807TIP3 H117930 3.041 1.272 3.749 -0.1892 -1.5192 -0.5380 18807TIP3 H217931 3.086 1.189 3.867 0.9577 0.2198 0.2931 18808TIP3 OH217932 0.980 6.670 0.482 -0.6182 -0.0578 0.3997 18808TIP3 H117933 1.072 6.695 0.481 -0.4922 -0.4890 -1.1544 18808TIP3 H217934 0.979 6.578 0.454 -1.3603 -0.7920 2.6118 18809TIP3 OH217935 6.732 2.466 3.319 0.7732 0.5262 -0.5890 18809TIP3 H117936 6.720 2.510 3.235 3.8161 1.3166 -0.7188 18809TIP3 H217937 6.662 2.501 3.375 -0.4587 1.0221 -2.3599 18810TIP3 OH217938 4.942 7.539 10.957 -0.1261 0.1006 0.1495 18810TIP3 H117939 4.941 7.616 10.901 0.0057 1.3184 1.7569 18810TIP3 H217940 5.034 7.526 10.980 -0.2066 -0.2552 0.2830 18811TIP3 OH217941 3.346 10.832 3.811 -0.5784 -0.3317 0.8690 18811TIP3 H117942 3.251 10.832 3.815 -0.7008 1.4853 -0.5012 18811TIP3 H217943 3.369 10.754 3.760 -1.6550 1.1993 -2.2252 18812TIP3 OH217944 5.551 5.699 3.047 0.0307 0.3360 -0.3095 18812TIP3 H117945 5.644 5.689 3.028 -0.5025 -0.5620 -2.8880 18812TIP3 H217946 5.508 5.689 2.962 -2.4477 0.5960 0.8171 18813TIP3 OH217947 3.780 10.003 7.742 0.2248 0.1825 0.0635 18813TIP3 H117948 3.803 9.915 7.769 -0.2652 -0.0052 -0.1184 18813TIP3 H217949 3.686 10.009 7.759 0.3557 0.8653 0.6311 18814TIP3 OH217950 1.972 5.404 0.450 -0.3173 -0.2955 0.3041 18814TIP3 H117951 1.900 5.385 0.510 -1.9921 0.8779 -1.2288 18814TIP3 H217952 1.932 5.454 0.379 1.8957 -0.1944 -0.9749 18815TIP3 OH217953 5.847 3.278 0.821 0.0333 -0.3615 -0.0594 18815TIP3 H117954 5.868 3.186 0.800 -0.0083 -0.9182 2.0807 18815TIP3 H217955 5.752 3.284 0.810 -0.0876 -0.8424 0.6331 18816TIP3 OH217956 8.815 3.614 10.785 0.1271 -0.0940 -0.7425 18816TIP3 H117957 8.894 3.633 10.836 0.5957 -1.5123 -0.9060 18816TIP3 H217958 8.846 3.610 10.694 -0.4287 0.8905 -0.9947 18817TIP3 OH217959 4.301 12.033 2.468 0.4882 -0.5365 0.5794 18817TIP3 H117960 4.348 12.114 2.446 2.2632 -1.1498 1.8896 18817TIP3 H217961 4.259 12.053 2.552 0.0984 -0.6612 0.4154 18818TIP3 OH217962 3.911 2.947 2.753 -0.0839 0.4831 0.2236 18818TIP3 H117963 3.961 2.993 2.820 -0.3132 0.8510 0.1465 18818TIP3 H217964 3.974 2.887 2.712 0.6202 1.8187 -0.7089 18819TIP3 OH217965 0.018 2.533 1.966 0.2261 0.3219 0.1840 18819TIP3 H117966 0.089 2.563 1.909 -1.1060 2.1570 -0.6110 18819TIP3 H217967 0.059 2.466 2.022 1.9375 -0.5519 -1.9442 18820TIP3 OH217968 2.848 11.586 0.388 0.3349 -0.3174 -0.2515 18820TIP3 H117969 2.816 11.569 0.300 -0.4502 -0.7066 0.1027 18820TIP3 H217970 2.774 11.568 0.445 1.0875 -0.9402 0.5603 18821TIP3 OH217971 7.299 11.712 8.755 0.3800 -0.5385 0.1847 18821TIP3 H117972 7.293 11.670 8.669 0.7769 -0.7352 0.2466 18821TIP3 H217973 7.388 11.748 8.757 1.2427 -2.5635 1.4137 18822TIP3 OH217974 1.851 6.295 10.370 -0.7392 -0.1650 0.1449 18822TIP3 H117975 1.829 6.299 10.463 4.2700 -0.3638 1.6630 18822TIP3 H217976 1.840 6.203 10.346 -0.3515 -0.4614 1.0860 18823TIP3 OH217977 6.085 8.427 0.070 0.1435 -0.2832 -0.0502 18823TIP3 H117978 6.084 8.336 0.041 -0.3208 -0.4399 0.4459 18823TIP3 H217979 6.171 8.438 0.111 -0.5589 -1.1137 1.7737 18824TIP3 OH217980 5.949 1.313 2.923 0.2634 0.7023 -0.2412 18824TIP3 H117981 5.941 1.401 2.959 -1.3039 0.7212 -0.5593 18824TIP3 H217982 5.924 1.323 2.831 0.3491 -0.0270 -0.3483 18825TIP3 OH217983 1.837 11.462 7.013 -0.2694 0.6595 0.6438 18825TIP3 H117984 1.759 11.516 7.020 -1.4206 -0.5404 -1.7582 18825TIP3 H217985 1.884 11.497 6.938 0.5153 0.1717 0.8960 18826TIP3 OH217986 7.045 3.488 9.639 0.3109 -0.1755 -0.0701 18826TIP3 H117987 7.089 3.467 9.722 0.3515 0.1333 -0.0125 18826TIP3 H217988 7.057 3.583 9.629 1.1798 -0.3565 -0.9321 18827TIP3 OH217989 3.428 2.531 0.038 0.2591 -0.0986 1.0555 18827TIP3 H117990 3.450 2.477 0.115 1.8448 2.3845 2.4705 18827TIP3 H217991 3.507 2.582 0.021 -0.7847 0.9815 -0.9268 18828TIP3 OH217992 2.339 2.192 1.440 0.0270 0.5652 0.0552 18828TIP3 H117993 2.395 2.179 1.517 0.6607 0.2902 -0.4441 18828TIP3 H217994 2.335 2.106 1.398 -1.0100 0.5147 0.2319 18829TIP3 OH217995 0.732 7.072 2.771 -0.5757 0.5515 -0.1006 18829TIP3 H117996 0.796 7.098 2.837 0.0167 -0.6877 -0.1533 18829TIP3 H217997 0.756 7.121 2.692 0.8462 -0.5086 -0.3550 18830TIP3 OH217998 11.418 9.665 0.022 -0.4170 0.2559 -0.3910 18830TIP3 H117999 11.404 9.760 0.025 0.7601 0.4294 0.2631 18830TIP3 H218000 11.507 9.655 11.054 0.2840 -0.4927 1.4274 18831TIP3 OH218001 8.755 1.525 8.185 -0.1706 0.3784 -0.1046 18831TIP3 H118002 8.720 1.504 8.272 0.3197 -0.4021 -0.0901 18831TIP3 H218003 8.679 1.520 8.127 -0.0630 -1.7114 -0.1463 18832TIP3 OH218004 6.845 6.363 10.517 -0.1133 -0.3967 0.2855 18832TIP3 H118005 6.804 6.407 10.443 -0.2170 -1.2574 -0.1806 18832TIP3 H218006 6.772 6.337 10.574 -0.2029 -1.4975 -0.3049 18833TIP3 OH218007 0.100 0.707 10.879 -0.3748 0.3347 0.3115 18833TIP3 H118008 0.078 0.656 10.957 0.0331 -0.6930 -0.2324 18833TIP3 H218009 0.109 0.797 10.911 2.4392 -0.4289 1.9565 18834TIP3 OH218010 10.151 9.329 0.344 -0.0820 -0.6810 -0.3431 18834TIP3 H118011 10.137 9.422 0.330 -1.6556 -0.4314 2.1995 18834TIP3 H218012 10.115 9.287 0.266 1.6167 0.7927 -2.0263 18835TIP3 OH218013 2.194 11.589 10.802 0.2819 -0.0119 0.3730 18835TIP3 H118014 2.290 11.589 10.802 0.2822 0.0996 -0.0396 18835TIP3 H218015 2.169 11.681 10.797 0.1812 -0.0694 -3.9883 18836TIP3 OH218016 9.791 0.925 10.196 0.2587 -0.3770 0.3883 18836TIP3 H118017 9.751 0.846 10.160 -1.2484 0.8246 -0.7151 18836TIP3 H218018 9.840 0.962 10.122 1.4116 -0.5226 1.0469 18837TIP3 OH218019 4.292 11.354 10.142 -0.0580 -0.7060 -0.0011 18837TIP3 H118020 4.360 11.397 10.193 0.1084 -0.3694 -0.4978 18837TIP3 H218021 4.298 11.395 10.055 -1.6632 0.1955 0.2599 18838TIP3 OH218022 5.604 6.636 1.803 1.1628 -0.7103 -0.2774 18838TIP3 H118023 5.675 6.647 1.866 0.6835 -0.1875 0.1814 18838TIP3 H218024 5.600 6.719 1.756 0.7929 -0.7023 -0.2374 18839TIP3 OH218025 4.395 2.720 0.981 -0.1381 0.0642 -0.1203 18839TIP3 H118026 4.447 2.784 0.933 -0.3507 -0.2471 -0.7657 18839TIP3 H218027 4.309 2.761 0.991 -0.7125 -0.6573 -1.7517 18840TIP3 OH218028 7.944 5.892 1.754 0.4246 0.1040 -0.2663 18840TIP3 H118029 7.923 5.915 1.844 1.0060 0.3017 -0.1774 18840TIP3 H218030 7.859 5.874 1.713 0.1885 -0.4035 0.4289 18841TIP3 OH218031 8.604 1.439 2.167 -0.6215 -0.0142 0.0119 18841TIP3 H118032 8.656 1.359 2.167 -0.1406 0.2519 -1.7096 18841TIP3 H218033 8.537 1.425 2.100 0.2166 1.4163 -1.2208 18842TIP3 OH218034 8.414 5.221 9.041 0.2631 -0.2712 -0.5227 18842TIP3 H118035 8.394 5.224 8.947 0.0706 0.1608 -0.4693 18842TIP3 H218036 8.415 5.127 9.062 -1.3519 -0.3373 -0.6099 18843TIP3 OH218037 9.669 10.584 7.659 -0.0871 0.6213 -0.4177 18843TIP3 H118038 9.682 10.678 7.646 -0.1709 0.8289 0.8111 18843TIP3 H218039 9.724 10.543 7.593 0.0846 1.5329 -0.8630 18844TIP3 OH218040 3.379 0.970 2.836 0.3802 -0.0853 0.5071 18844TIP3 H118041 3.288 0.964 2.806 0.8045 0.9696 -1.0530 18844TIP3 H218042 3.373 1.016 2.920 -0.3358 2.6122 -0.9207 18845TIP3 OH218043 11.509 9.907 2.514 0.1477 0.5925 -0.9327 18845TIP3 H118044 11.485 9.824 2.555 -0.2528 1.4704 0.6736 18845TIP3 H218045 11.530 9.883 2.423 -0.1149 -1.2252 -0.5577 18846TIP3 OH218046 4.633 8.130 3.375 -0.1694 -0.2146 -0.7032 18846TIP3 H118047 4.548 8.171 3.359 -0.7239 -1.7617 -1.8997 18846TIP3 H218048 4.617 8.070 3.447 -0.3290 -1.1575 -1.5107 18847TIP3 OH218049 8.490 8.313 1.804 0.5086 0.2238 -0.1304 18847TIP3 H118050 8.452 8.375 1.866 0.9168 1.2146 -0.8504 18847TIP3 H218051 8.486 8.357 1.720 2.2399 -0.0845 -0.4123 18848TIP3 OH218052 10.137 4.544 7.605 0.2440 -0.2061 -0.0497 18848TIP3 H118053 10.054 4.507 7.632 -0.2524 0.9309 0.0324 18848TIP3 H218054 10.117 4.592 7.525 1.0681 -0.9204 -0.7068 18849TIP3 OH218055 10.869 5.551 7.841 -0.0837 0.4415 0.6999 18849TIP3 H118056 10.908 5.470 7.811 -0.4704 0.5455 -0.1035 18849TIP3 H218057 10.785 5.526 7.878 -0.3342 0.5054 0.1816 18850TIP3 OH218058 5.022 6.511 3.191 0.5200 -0.2452 0.0956 18850TIP3 H118059 4.992 6.421 3.186 -1.0495 -0.0016 2.7968 18850TIP3 H218060 5.117 6.504 3.204 0.2588 -1.6256 1.6271 18851TIP3 OH218061 3.404 0.013 8.945 -0.3646 -0.5827 -0.9615 18851TIP3 H118062 3.476 0.062 8.984 -1.6864 0.3295 0.4822 18851TIP3 H218063 3.418 12.091 8.973 0.0561 -0.3637 -0.4468 18852TIP3 OH218064 9.267 8.574 10.371 0.3359 0.2182 -0.5360 18852TIP3 H118065 9.219 8.494 10.395 -0.4899 1.0993 0.9432 18852TIP3 H218066 9.331 8.585 10.441 0.1747 1.0455 -0.5082 18853TIP3 OH218067 1.642 1.103 9.388 0.2107 0.2550 -0.2584 18853TIP3 H118068 1.642 1.054 9.306 -0.7914 1.6385 -1.1344 18853TIP3 H218069 1.569 1.065 9.438 0.2012 0.0558 -0.4207 18854TIP3 OH218070 8.088 10.246 8.241 -0.2563 0.2084 -0.1867 18854TIP3 H118071 8.111 10.282 8.326 1.8261 -0.9748 -0.1667 18854TIP3 H218072 8.112 10.315 8.179 2.2408 -0.4269 -0.0476 18855TIP3 OH218073 4.902 0.696 0.195 0.4407 -0.2413 -0.4802 18855TIP3 H118074 4.907 0.691 0.290 -0.8456 -0.0872 -0.3789 18855TIP3 H218075 4.936 0.612 0.165 0.4158 -0.4787 0.1402 18856TIP3 OH218076 10.887 3.537 1.766 0.0684 0.1414 -0.2058 18856TIP3 H118077 10.912 3.511 1.677 -2.6649 -0.1610 -0.9873 18856TIP3 H218078 10.910 3.630 1.771 1.0231 -0.0421 -0.9221 18857TIP3 OH218079 3.332 1.539 7.829 0.1569 0.4768 0.4567 18857TIP3 H118080 3.338 1.522 7.736 0.2548 2.1760 0.1182 18857TIP3 H218081 3.283 1.621 7.835 -1.7129 -0.6587 2.0064 18858TIP3 OH218082 3.158 0.839 9.946 -0.7861 0.6647 0.7553 18858TIP3 H118083 3.088 0.787 9.905 0.2135 0.0339 -0.2159 18858TIP3 H218084 3.152 0.817 10.039 0.1881 -1.9906 0.2724 18859TIP3 OH218085 4.673 9.055 0.190 -0.2582 0.5631 0.2939 18859TIP3 H118086 4.733 8.987 0.221 -1.1786 -0.0280 0.8230 18859TIP3 H218087 4.639 9.020 0.107 -0.0722 0.7692 0.1324 18860TIP3 OH218088 10.625 12.090 3.678 -0.0446 0.3164 -0.0198 18860TIP3 H118089 10.595 12.009 3.637 1.0865 0.1762 -0.6210 18860TIP3 H218090 10.559 12.110 3.744 -0.7984 -0.6110 -0.4714 18861TIP3 OH218091 1.936 8.621 2.337 -0.0840 -0.3956 -0.1066 18861TIP3 H118092 1.844 8.645 2.344 0.1816 0.9905 -1.1178 18861TIP3 H218093 1.983 8.690 2.383 0.4983 -0.7246 -0.1980 18862TIP3 OH218094 8.938 7.631 8.088 0.3390 -0.4599 0.5750 18862TIP3 H118095 8.938 7.626 7.992 0.0191 0.7424 0.4942 18862TIP3 H218096 9.017 7.584 8.114 -0.1236 -1.7325 -0.2072 18863TIP3 OH218097 10.015 11.248 1.552 0.0460 -0.3244 0.3660 18863TIP3 H118098 10.050 11.240 1.641 -1.1975 -0.2761 0.8751 18863TIP3 H218099 10.084 11.295 1.504 1.0510 -0.9972 1.1002 18864TIP3 OH218100 11.940 0.090 8.423 -0.3231 -0.4018 0.0338 18864TIP3 H118101 11.912 0.046 8.503 0.3296 0.1683 0.5837 18864TIP3 H218102 11.951 0.019 8.360 1.1261 -1.1241 1.0244 18865TIP3 OH218103 1.742 10.804 10.112 -1.0213 0.0421 0.4187 18865TIP3 H118104 1.682 10.732 10.092 -0.7473 -0.0805 0.0305 18865TIP3 H218105 1.820 10.761 10.148 -0.8814 0.1517 0.2446 18866TIP3 OH218106 2.305 9.847 1.193 -0.3472 0.4085 0.4784 18866TIP3 H118107 2.380 9.900 1.220 -0.8501 1.6463 -0.4199 18866TIP3 H218108 2.288 9.874 1.103 -0.1352 -1.9244 -0.3233 18867TIP3 OH218109 1.590 4.559 10.702 -0.0185 0.0002 -0.3350 18867TIP3 H118110 1.497 4.568 10.679 -0.3191 -0.5347 0.6154 18867TIP3 H218111 1.595 4.593 10.792 0.8147 0.5404 -0.5820 18868TIP3 OH218112 4.945 2.981 7.565 0.4981 0.1293 -0.2533 18868TIP3 H118113 4.885 3.010 7.497 1.1648 0.6041 -0.6533 18868TIP3 H218114 4.938 2.886 7.565 0.0890 0.1598 -0.6066 18869TIP3 OH218115 10.347 3.654 10.943 -0.2922 0.3334 0.0951 18869TIP3 H118116 10.302 3.645 11.027 -1.0185 1.7753 -0.1110 18869TIP3 H218117 10.410 3.725 10.956 -1.4746 1.6420 -0.9740 18870TIP3 OH218118 5.630 10.292 0.440 -0.0747 0.1711 0.0315 18870TIP3 H118119 5.714 10.338 0.443 1.1716 -1.9863 0.7613 18870TIP3 H218120 5.639 10.232 0.367 0.8752 -3.1441 2.5918 18871TIP3 OH218121 1.297 8.886 10.550 -0.0054 -0.0503 0.7524 18871TIP3 H118122 1.236 8.959 10.543 1.1124 0.8543 0.1431 18871TIP3 H218123 1.375 8.915 10.503 0.9613 -1.1137 1.6438 18872TIP3 OH218124 0.673 4.701 10.962 -1.2831 -0.0114 0.5364 18872TIP3 H118125 0.607 4.641 10.996 0.8046 -2.6666 0.1836 18872TIP3 H218126 0.652 4.710 10.869 -0.6750 -1.6174 0.2123 18873TIP3 OH218127 1.072 6.689 1.887 0.3070 0.5310 0.6151 18873TIP3 H118128 1.052 6.764 1.832 2.0137 0.2221 -0.5014 18873TIP3 H218129 0.992 6.636 1.887 0.6079 -0.1404 -2.7211 18874TIP3 OH218130 3.495 8.091 2.837 -0.7434 -0.2881 -0.1191 18874TIP3 H118131 3.520 8.140 2.758 0.4495 1.1617 1.0952 18874TIP3 H218132 3.403 8.068 2.823 -0.6872 0.3320 -1.7234 18875TIP3 OH218133 0.411 1.831 8.138 -0.2878 -0.3047 -0.0876 18875TIP3 H118134 0.421 1.773 8.214 -0.1430 -1.8031 -1.2052 18875TIP3 H218135 0.488 1.889 8.142 -0.9053 0.4772 1.5499 18876TIP3 OH218136 6.947 9.073 0.132 -0.2888 -0.2758 0.2544 18876TIP3 H118137 6.973 9.164 0.148 -0.1212 -0.0963 -0.9441 18876TIP3 H218138 6.895 9.077 0.052 -0.3418 -1.2273 0.2339 18877TIP3 OH218139 1.967 6.628 1.966 -0.1279 -0.4027 0.3679 18877TIP3 H118140 1.921 6.575 1.900 1.4991 -1.5646 0.0800 18877TIP3 H218141 1.974 6.715 1.927 -2.0685 -0.1839 0.4505 18878TIP3 OH218142 8.313 1.282 9.286 -0.1394 0.8041 -0.1120 18878TIP3 H118143 8.364 1.293 9.206 0.0441 1.1547 0.0491 18878TIP3 H218144 8.318 1.188 9.305 -0.5970 0.6405 -0.7749 18879TIP3 OH218145 11.554 4.356 0.644 0.4957 0.1709 0.1761 18879TIP3 H118146 11.459 4.365 0.636 0.2584 -1.8391 0.1645 18879TIP3 H218147 11.568 4.338 0.737 0.9587 1.2486 0.3212 18880TIP3 OH218148 10.403 4.985 2.476 0.1538 0.4562 -0.0079 18880TIP3 H118149 10.497 4.976 2.495 0.3337 -1.0834 -1.3993 18880TIP3 H218150 10.387 4.922 2.406 -1.8360 1.0581 -0.1451 18881TIP3 OH218151 7.493 9.027 8.306 -0.6685 -0.4821 -0.3064 18881TIP3 H118152 7.459 9.000 8.221 2.0291 0.1476 -1.7203 18881TIP3 H218153 7.499 9.123 8.300 -2.1017 -0.2349 1.3310 18882TIP3 OH218154 3.030 8.800 10.313 0.0518 0.1333 0.0501 18882TIP3 H118155 3.009 8.728 10.253 0.0850 0.1101 0.0660 18882TIP3 H218156 2.998 8.770 10.398 1.1045 -0.3597 0.2845 18883TIP3 OH218157 12.101 5.243 3.596 -0.0007 0.6305 0.0644 18883TIP3 H118158 12.157 5.207 3.665 -0.0234 0.0852 -0.1971 18883TIP3 H218159 12.091 5.171 3.533 0.0941 1.1498 -0.5545 18884TIP3 OH218160 0.866 11.348 0.141 0.1770 -0.0695 -0.1529 18884TIP3 H118161 0.873 11.360 0.235 -0.1556 1.5854 -0.3061 18884TIP3 H218162 0.772 11.342 0.125 0.2076 0.1295 -0.4205 18885TIP3 OH218163 4.364 9.011 1.802 -0.4226 0.4767 -0.0796 18885TIP3 H118164 4.357 8.923 1.766 -2.1469 0.8374 -0.7514 18885TIP3 H218165 4.340 9.001 1.895 2.0733 -0.1438 0.5552 18886TIP3 OH218166 2.547 11.771 3.058 -0.2468 0.1060 -0.0049 18886TIP3 H118167 2.638 11.779 3.084 -0.3080 -0.1882 0.2970 18886TIP3 H218168 2.500 11.752 3.139 -0.5337 -0.0715 -0.2109 18887TIP3 OH218169 9.553 7.036 0.361 -0.0220 -0.4669 -0.4573 18887TIP3 H118170 9.574 6.945 0.340 1.6408 0.2982 -2.4744 18887TIP3 H218171 9.618 7.062 0.426 1.1515 -0.0231 -1.7712 18888TIP3 OH218172 0.188 9.108 1.654 0.1451 -0.4717 0.4025 18888TIP3 H118173 0.183 9.135 1.563 -0.2101 0.6323 0.7372 18888TIP3 H218174 0.281 9.100 1.672 0.4013 2.5417 0.8312 18889TIP3 OH218175 9.200 1.235 10.222 -0.4091 0.0819 0.1853 18889TIP3 H118176 9.132 1.174 10.192 -0.3426 -0.0332 0.2679 18889TIP3 H218177 9.152 1.316 10.240 -0.6637 -0.2507 1.0449 18890TIP3 OH218178 7.048 2.540 1.341 -0.4135 0.4730 0.3056 18890TIP3 H118179 6.969 2.583 1.309 0.5626 1.3614 -1.0892 18890TIP3 H218180 7.047 2.453 1.301 -0.1836 0.8753 -0.6197 18891TIP3 OH218181 10.193 8.813 0.310 -0.0879 -0.4542 -0.1428 18891TIP3 H118182 10.135 8.854 0.373 -0.7254 -1.9767 0.2942 18891TIP3 H218183 10.247 8.885 0.277 -0.5604 0.5673 1.2323 18892TIP3 OH218184 2.209 5.754 2.551 -0.1761 0.4248 0.0109 18892TIP3 H118185 2.181 5.751 2.459 -0.6231 1.2010 0.1061 18892TIP3 H218186 2.220 5.663 2.576 -2.1172 0.0724 -0.2183 18893TIP3 OH218187 8.318 0.971 9.315 0.1736 -0.4338 0.6932 18893TIP3 H118188 8.302 0.993 9.407 -1.8461 -1.6059 0.6859 18893TIP3 H218189 8.319 0.875 9.314 -0.0551 -0.4300 -0.5435 18894TIP3 OH218190 3.197 0.195 1.247 0.0843 0.2350 -0.2432 18894TIP3 H118191 3.243 0.154 1.174 -0.6599 -0.3632 -0.4030 18894TIP3 H218192 3.107 0.205 1.216 -0.0736 0.6649 0.3271 18895TIP3 OH218193 7.959 6.760 5.763 -0.2803 0.0297 -0.7264 18895TIP3 H118194 7.905 6.815 5.820 0.5384 0.3428 -0.2321 18895TIP3 H218195 8.023 6.721 5.822 -0.5317 -1.0535 -1.1591 18896TIP3 OH218196 3.129 7.626 3.643 -0.1843 -0.1535 0.6174 18896TIP3 H118197 3.059 7.572 3.607 0.7237 -2.3222 1.9323 18896TIP3 H218198 3.170 7.571 3.710 0.8711 2.1512 1.9856 18897TIP3 OH218199 8.089 6.997 0.449 -0.1689 -0.0881 -0.2730 18897TIP3 H118200 8.182 7.007 0.429 -0.1757 -1.3685 -1.0562 18897TIP3 H218201 8.071 7.064 0.515 1.4121 -0.1223 0.2265 18898TIP3 OH218202 2.371 1.337 2.941 0.1516 0.3902 -0.2018 18898TIP3 H118203 2.319 1.260 2.968 1.0873 -0.5006 -0.8911 18898TIP3 H218204 2.306 1.408 2.936 -0.5238 -0.0108 1.7230 18899TIP3 OH218205 4.505 9.041 1.444 0.0211 -0.3073 0.0487 18899TIP3 H118206 4.531 9.132 1.426 0.1732 -0.3937 -0.1772 18899TIP3 H218207 4.574 9.009 1.502 -0.3508 -0.0971 0.6142 18900TIP3 OH218208 7.537 5.008 3.150 0.4480 -0.2993 -0.0694 18900TIP3 H118209 7.557 5.098 3.175 -0.6320 -0.0550 -0.0287 18900TIP3 H218210 7.494 4.971 3.227 -0.6138 -0.3199 -0.6513 18901TIP3 OH218211 0.303 6.206 7.621 -0.1924 0.0110 0.2433 18901TIP3 H118212 0.332 6.123 7.583 0.0906 -0.2980 1.0939 18901TIP3 H218213 0.254 6.249 7.552 3.0663 1.0231 -1.6382 18902TIP3 OH218214 1.046 1.438 3.350 -0.7802 0.2022 -0.2029 18902TIP3 H118215 0.976 1.379 3.379 -0.3738 0.1093 0.6044 18902TIP3 H218216 1.082 1.475 3.430 1.0969 -0.8889 -0.4727 18903TIP3 OH218217 2.494 2.654 8.729 0.0975 -0.0908 -0.6037 18903TIP3 H118218 2.471 2.718 8.797 1.6279 0.4608 -0.5678 18903TIP3 H218219 2.527 2.578 8.778 2.0059 0.6281 -0.6905 18904TIP3 OH218220 5.408 0.853 2.186 -0.0763 0.2098 0.2229 18904TIP3 H118221 5.455 0.922 2.232 -0.0418 0.0733 0.3913 18904TIP3 H218222 5.357 0.900 2.120 -0.0239 0.3934 0.3106 18905TIP3 OH218223 6.237 7.536 10.983 0.3129 -0.2703 0.8496 18905TIP3 H118224 6.255 7.446 11.011 0.1982 -0.5001 0.1952 18905TIP3 H218225 6.223 7.530 10.888 -1.8365 0.0998 1.1068 18906TIP3 OH218226 11.514 1.322 7.522 -0.1190 -0.0918 -0.4692 18906TIP3 H118227 11.582 1.258 7.545 -1.0392 -1.0152 -0.2538 18906TIP3 H218228 11.437 1.269 7.501 -0.4398 0.8849 -1.9034 18907TIP3 OH218229 11.020 0.505 2.629 0.2393 -0.1350 -0.2163 18907TIP3 H118230 11.006 0.482 2.537 1.4218 0.8184 -0.6727 18907TIP3 H218231 10.992 0.428 2.678 -1.8091 -0.1106 -1.2659 18908TIP3 OH218232 9.102 9.478 8.994 0.5643 0.1061 0.3542 18908TIP3 H118233 9.133 9.562 8.960 0.1207 0.0344 -0.2386 18908TIP3 H218234 9.178 9.420 8.989 0.8321 0.4247 0.6288 18909TIP3 OH218235 2.235 2.276 10.201 -0.8836 0.1905 -0.1442 18909TIP3 H118236 2.196 2.313 10.280 -1.4164 -0.5362 -0.0500 18909TIP3 H218237 2.191 2.322 10.129 -0.2013 1.0447 -0.0213 18910TIP3 OH218238 2.327 3.989 10.605 0.6732 0.1853 0.3538 18910TIP3 H118239 2.354 4.045 10.532 0.5721 0.8716 0.8292 18910TIP3 H218240 2.300 4.050 10.673 0.4159 -0.4529 0.8359 18911TIP3 OH218241 8.909 8.437 9.346 -0.0363 -0.1993 -0.0672 18911TIP3 H118242 8.854 8.367 9.311 -2.8245 2.0884 -0.6416 18911TIP3 H218243 8.886 8.442 9.438 0.4261 -0.2344 0.0558 18912TIP3 OH218244 7.756 10.101 1.572 0.0025 -0.0098 -0.0316 18912TIP3 H118245 7.724 10.191 1.576 -1.4553 -0.3156 -2.3981 18912TIP3 H218246 7.828 10.105 1.509 0.2261 -0.4149 0.1997 18913TIP3 OH218247 3.251 10.941 1.545 0.1093 -0.3064 -0.1688 18913TIP3 H118248 3.316 10.872 1.532 -0.3527 -0.7818 0.0044 18913TIP3 H218249 3.182 10.899 1.597 -0.3795 0.1616 -0.4369 18914TIP3 OH218250 1.384 6.178 0.515 0.0545 -0.0572 0.1196 18914TIP3 H118251 1.342 6.262 0.534 -0.2582 -0.5633 1.7985 18914TIP3 H218252 1.355 6.157 0.426 -2.0105 0.3637 0.6260 18915TIP3 OH218253 11.523 0.197 0.194 0.1823 0.1862 0.1658 18915TIP3 H118254 11.581 0.123 0.180 1.1005 0.5714 1.7120 18915TIP3 H218255 11.551 0.262 0.129 0.0709 -0.4217 -0.4950 18916TIP3 OH218256 9.882 9.997 8.661 -0.3334 -0.3555 1.4133 18916TIP3 H118257 9.937 10.059 8.614 -0.1669 0.3951 2.5586 18916TIP3 H218258 9.798 9.999 8.615 -0.0908 0.1570 0.9865 18917TIP3 OH218259 0.544 11.219 3.426 0.5289 0.0503 -0.0245 18917TIP3 H118260 0.619 11.192 3.374 -0.4293 -0.1794 -1.3211 18917TIP3 H218261 0.470 11.214 3.367 -0.1017 3.2374 0.2846 18918TIP3 OH218262 10.253 8.850 10.729 0.0343 0.4603 0.7584 18918TIP3 H118263 10.257 8.926 10.788 2.0712 1.1388 -0.1379 18918TIP3 H218264 10.332 8.800 10.748 -1.2991 -1.5348 1.3599 18919TIP3 OH218265 8.912 8.504 8.762 0.0306 -0.1633 -0.0579 18919TIP3 H118266 8.868 8.570 8.708 1.8330 -0.4006 -1.9385 18919TIP3 H218267 8.928 8.548 8.845 -1.3209 0.7915 -0.2727 18920TIP3 OH218268 9.580 9.888 1.757 0.7009 -0.0597 0.2695 18920TIP3 H118269 9.549 9.970 1.720 2.0741 0.0382 -0.7378 18920TIP3 H218270 9.637 9.914 1.829 1.7602 -0.0583 -0.5350 18921TIP3 OH218271 9.163 2.905 1.213 -0.1271 0.0533 0.0945 18921TIP3 H118272 9.102 2.879 1.282 -2.4762 0.5675 -1.6489 18921TIP3 H218273 9.214 2.826 1.194 0.4296 -0.1567 2.1853 18922TIP3 OH218274 2.492 0.216 2.955 -0.1839 0.1235 -0.0451 18922TIP3 H118275 2.510 0.167 2.875 -0.3285 1.0453 -0.6586 18922TIP3 H218276 2.403 0.249 2.944 0.3280 1.5366 -0.2006 18923TIP3 OH218277 0.947 4.909 10.817 -0.7227 0.0527 -0.5371 18923TIP3 H118278 0.990 4.902 10.732 -1.8841 -1.6991 -1.0465 18923TIP3 H218279 1.003 4.860 10.877 -0.4273 0.4207 -0.5111 18924TIP3 OH218280 0.820 1.800 8.423 -0.2623 -0.5903 0.0833 18924TIP3 H118281 0.868 1.752 8.491 1.2041 -0.0605 -0.5415 18924TIP3 H218282 0.732 1.764 8.426 0.5047 -2.5422 0.3777 18925TIP3 OH218283 0.952 4.654 8.465 -0.1530 -0.1440 0.4327 18925TIP3 H118284 0.879 4.693 8.418 1.4111 2.0121 -0.3489 18925TIP3 H218285 0.954 4.563 8.435 -0.9738 0.4133 -1.4599 18926TIP3 OH218286 9.863 8.493 10.217 0.2492 0.0276 -0.6350 18926TIP3 H118287 9.954 8.479 10.245 -0.3251 -2.3646 0.2484 18926TIP3 H218288 9.870 8.559 10.148 2.6498 -0.0772 -0.5959 18927TIP3 OH218289 7.854 1.989 7.878 0.2098 0.3608 -0.2060 18927TIP3 H118290 7.776 1.938 7.897 0.9124 -1.1008 -1.0577 18927TIP3 H218291 7.823 2.063 7.826 -0.9515 1.3607 1.8009 18928TIP3 OH218292 0.181 6.919 1.611 -0.2608 0.0866 -0.0839 18928TIP3 H118293 0.162 7.012 1.621 -2.6217 -0.2146 -1.0752 18928TIP3 H218294 0.146 6.879 1.691 -0.1530 -0.0721 -0.1164 18929TIP3 OH218295 1.386 9.058 9.784 0.0870 0.0569 -0.3253 18929TIP3 H118296 1.353 9.056 9.874 0.6421 -0.3145 -0.1286 18929TIP3 H218297 1.465 9.005 9.786 -0.4333 -0.7831 -1.2573 18930TIP3 OH218298 6.321 4.487 10.706 -0.3685 -0.3219 0.5345 18930TIP3 H118299 6.338 4.566 10.655 0.2719 -1.1643 -0.6064 18930TIP3 H218300 6.408 4.447 10.717 -0.8444 -1.5683 -0.1050 18931TIP3 OH218301 5.819 1.331 2.684 -0.5507 0.5514 -0.1867 18931TIP3 H118302 5.810 1.339 2.589 0.5052 0.5753 -0.3024 18931TIP3 H218303 5.730 1.337 2.718 -1.1602 -1.1908 -1.3074 18932TIP3 OH218304 3.758 4.993 1.429 0.1716 -0.0515 0.1752 18932TIP3 H118305 3.782 5.030 1.344 -0.4911 -0.7466 -0.3316 18932TIP3 H218306 3.680 4.941 1.411 1.9370 -3.0294 0.4711 18933TIP3 OH218307 10.849 11.102 8.518 -0.1035 -0.3789 0.0837 18933TIP3 H118308 10.777 11.139 8.569 0.5183 2.1828 -0.7217 18933TIP3 H218309 10.925 11.155 8.543 1.1792 -1.9582 -0.2880 18934TIP3 OH218310 11.853 5.706 3.585 0.9241 -0.0180 -0.0908 18934TIP3 H118311 11.919 5.719 3.653 0.6288 0.0916 0.1785 18934TIP3 H218312 11.811 5.623 3.608 1.7785 -0.7105 -0.9460 18935TIP3 OH218313 1.793 2.586 2.589 0.3575 0.7224 -0.3190 18935TIP3 H118314 1.872 2.626 2.626 1.4286 -0.3497 -1.3183 18935TIP3 H218315 1.769 2.644 2.516 -0.8437 1.9966 1.0438 18936TIP3 OH218316 3.418 1.840 1.577 -0.3057 -0.2116 0.1943 18936TIP3 H118317 3.361 1.883 1.641 0.6211 0.0037 0.9121 18936TIP3 H218318 3.479 1.909 1.550 -0.8242 -0.2445 -1.1013 18937TIP3 OH218319 4.410 5.387 0.783 -0.0739 0.0382 -0.1202 18937TIP3 H118320 4.419 5.482 0.776 -1.2115 0.1234 -0.7249 18937TIP3 H218321 4.382 5.359 0.695 4.0926 -1.3875 -1.2051 18938TIP3 OH218322 4.711 4.652 10.236 0.2369 0.0389 0.1535 18938TIP3 H118323 4.642 4.598 10.196 -0.3572 1.2263 -0.4882 18938TIP3 H218324 4.746 4.598 10.307 1.2926 -2.1569 -1.8920 18939TIP3 OH218325 10.491 8.505 9.115 -0.1745 0.0524 -0.0431 18939TIP3 H118326 10.401 8.483 9.136 -0.4320 0.5693 -0.5665 18939TIP3 H218327 10.488 8.533 9.023 0.2847 1.3169 0.3039 18940TIP3 OH218328 3.929 11.910 10.808 0.3678 -0.2278 -0.1433 18940TIP3 H118329 3.879 11.856 10.747 0.3261 -2.1768 1.5079 18940TIP3 H218330 3.862 11.959 10.857 0.2538 -0.5128 -0.0120 18941TIP3 OH218331 8.717 7.564 1.329 -0.0656 -0.1594 -0.3164 18941TIP3 H118332 8.725 7.635 1.393 -1.6320 1.4329 -1.7592 18941TIP3 H218333 8.696 7.487 1.381 -1.4135 1.0940 1.1057 18942TIP3 OH218334 0.020 0.700 8.159 0.0476 -0.3570 -0.3399 18942TIP3 H118335 0.090 0.650 8.202 1.0865 2.4434 1.4681 18942TIP3 H218336 0.067 0.760 8.101 -1.0697 -0.2732 -1.1778 18943TIP3 OH218337 6.683 2.279 10.005 0.1893 0.4757 -0.7478 18943TIP3 H118338 6.701 2.301 10.097 0.0172 0.7530 -0.7808 18943TIP3 H218339 6.696 2.184 10.001 0.2279 0.4654 -0.4437 18944TIP3 OH218340 6.546 10.028 10.746 -0.3445 -0.7294 0.7056 18944TIP3 H118341 6.556 10.027 10.651 -1.8163 1.1884 0.4746 18944TIP3 H218342 6.471 9.972 10.764 0.5239 -1.8773 0.8673 18945TIP3 OH218343 5.842 8.028 2.397 0.7549 0.8387 0.2456 18945TIP3 H118344 5.878 7.994 2.478 0.4734 1.2575 0.5495 18945TIP3 H218345 5.831 8.122 2.412 -0.1600 0.7766 0.0582 18946TIP3 OH218346 2.776 10.952 9.905 -0.1305 -0.5893 0.2247 18946TIP3 H118347 2.814 11.018 9.847 -0.2916 -2.8617 -2.7467 18946TIP3 H218348 2.848 10.922 9.960 0.3610 0.7452 0.3309 18947TIP3 OH218349 11.332 5.325 7.025 -0.1165 -0.8063 -0.2296 18947TIP3 H118350 11.277 5.246 7.024 0.3070 -1.2227 -3.4932 18947TIP3 H218351 11.280 5.390 6.978 0.5166 0.1091 0.3278 18948TIP3 OH218352 2.224 11.582 0.113 -0.3362 0.0385 -0.4669 18948TIP3 H118353 2.212 11.556 0.204 -1.4956 0.1635 -0.5668 18948TIP3 H218354 2.135 11.582 0.076 -0.1015 1.7452 -1.1246 18949TIP3 OH218355 10.314 4.080 0.585 0.3361 -0.2118 -0.5007 18949TIP3 H118356 10.392 4.118 0.545 0.6551 -2.4428 -2.1687 18949TIP3 H218357 10.317 3.987 0.562 -0.2867 -1.4017 3.5114 18950TIP3 OH218358 6.025 11.097 10.349 0.3105 0.2097 -0.3297 18950TIP3 H118359 6.035 11.184 10.311 -0.2299 0.1536 -0.6091 18950TIP3 H218360 5.953 11.106 10.411 -0.7709 -0.3824 -1.4636 18951TIP3 OH218361 8.620 11.809 10.355 0.9287 0.5538 -0.2303 18951TIP3 H118362 8.623 11.898 10.321 1.6680 0.4270 -0.5204 18951TIP3 H218363 8.587 11.756 10.282 -1.2544 0.8157 0.4914 18952TIP3 OH218364 0.261 1.120 3.875 0.4616 -0.1418 0.0202 18952TIP3 H118365 0.248 1.147 3.784 -1.4950 1.3259 0.6830 18952TIP3 H218366 0.309 1.192 3.915 0.8503 -0.5477 0.2945 18953TIP3 OH218367 10.327 7.123 10.738 -0.4404 0.3977 0.4923 18953TIP3 H118368 10.356 7.201 10.689 -0.5427 -1.3158 -2.5844 18953TIP3 H218369 10.404 7.097 10.789 1.5723 -0.3967 -2.5790 18954TIP3 OH218370 5.321 5.004 0.641 0.0792 -0.3558 0.0460 18954TIP3 H118371 5.338 4.917 0.603 0.5617 -0.6737 0.9583 18954TIP3 H218372 5.337 4.992 0.735 -0.7410 0.4965 0.3104 18955TIP3 OH218373 2.680 3.146 2.055 0.0620 0.2238 -1.0605 18955TIP3 H118374 2.627 3.223 2.074 -0.8721 -0.4274 -0.9450 18955TIP3 H218375 2.639 3.076 2.105 0.1043 -0.6213 -2.1582 18956TIP3 OH218376 6.539 7.374 0.134 -0.9851 -0.6786 0.8037 18956TIP3 H118377 6.612 7.421 0.175 -0.0590 0.1578 -1.6101 18956TIP3 H218378 6.482 7.444 0.101 -1.0125 -1.2711 -0.4508 18957TIP3 OH218379 8.821 9.295 7.552 0.1557 -0.2343 -0.2066 18957TIP3 H118380 8.808 9.253 7.468 -0.6311 1.1613 -0.8150 18957TIP3 H218381 8.747 9.266 7.605 -0.5148 0.5479 -0.6995 18958TIP3 OH218382 0.737 11.634 3.904 0.0144 0.1048 -0.1263 18958TIP3 H118383 0.758 11.705 3.965 -1.2339 -0.3837 0.9284 18958TIP3 H218384 0.740 11.675 3.817 2.0672 0.7575 0.2051 18959TIP3 OH218385 11.948 11.680 2.979 -0.3601 -0.0870 -0.2425 18959TIP3 H118386 11.922 11.725 3.059 -0.4599 -0.7416 0.1001 18959TIP3 H218387 11.866 11.672 2.929 0.0460 2.2669 -1.4378 18960TIP3 OH218388 7.076 0.349 10.791 0.2339 0.0162 0.8691 18960TIP3 H118389 7.165 0.362 10.758 0.7039 0.0023 2.1064 18960TIP3 H218390 7.043 0.438 10.806 0.2189 0.0049 0.9015 18961TIP3 OH218391 11.313 11.119 10.106 0.4177 -0.3349 -0.3015 18961TIP3 H118392 11.221 11.143 10.089 0.2736 0.0238 0.8916 18961TIP3 H218393 11.346 11.190 10.162 1.6304 -0.1078 -1.2659 18962TIP3 OH218394 3.333 11.607 8.578 0.1738 0.5375 -0.2689 18962TIP3 H118395 3.336 11.590 8.672 -2.2428 1.3206 0.0273 18962TIP3 H218396 3.388 11.684 8.565 -1.3104 1.8538 0.9370 18963TIP3 OH218397 8.107 11.322 9.915 0.9202 -0.4257 0.0010 18963TIP3 H118398 8.096 11.229 9.892 1.3727 -0.0759 -1.8061 18963TIP3 H218399 8.131 11.321 10.008 0.0198 -2.0516 0.2575 18964TIP3 OH218400 3.908 6.908 3.437 0.0414 0.5478 0.4462 18964TIP3 H118401 3.965 6.835 3.416 -0.0784 0.7144 -0.5087 18964TIP3 H218402 3.962 6.966 3.490 0.6859 0.5854 -0.2334 18965TIP3 OH218403 2.175 9.874 10.535 0.2025 0.4533 -0.1392 18965TIP3 H118404 2.117 9.803 10.507 0.0373 0.7811 -0.6405 18965TIP3 H218405 2.260 9.851 10.498 0.3293 0.1213 0.3525 18966TIP3 OH218406 1.054 0.930 3.087 0.2664 0.7631 -0.1121 18966TIP3 H118407 1.086 0.981 3.161 -0.3402 0.3160 0.4600 18966TIP3 H218408 0.979 0.882 3.120 0.5115 -0.1200 -0.7786 18967TIP3 OH218409 9.677 3.995 0.059 0.0779 -0.1329 -0.5502 18967TIP3 H118410 9.724 4.035 0.132 1.2101 -1.9256 -0.2283 18967TIP3 H218411 9.619 3.931 0.100 -1.7277 1.1042 -1.0425 18968TIP3 OH218412 10.914 11.095 1.538 0.4452 -0.2846 -0.1032 18968TIP3 H118413 10.893 11.171 1.592 -0.2812 -0.5322 -0.0271 18968TIP3 H218414 10.877 11.020 1.587 0.3350 -0.5789 -0.6297 18969TIP3 OH218415 10.902 7.850 7.878 0.1296 0.1513 -0.3824 18969TIP3 H118416 10.921 7.778 7.818 -1.7241 -1.4713 0.8745 18969TIP3 H218417 10.977 7.851 7.938 0.3551 -0.4952 -0.6399 18970TIP3 OH218418 9.799 10.149 0.377 0.0717 0.4366 0.1863 18970TIP3 H118419 9.731 10.087 0.403 0.6791 0.2138 1.3504 18970TIP3 H218420 9.877 10.120 0.426 1.2129 0.2427 -1.6698 18971TIP3 OH218421 0.777 5.010 10.650 0.0162 -0.2988 -0.0379 18971TIP3 H118422 0.764 5.103 10.667 -0.6303 -0.4581 0.3516 18971TIP3 H218423 0.845 4.983 10.712 -0.7293 -0.3785 0.7465 18972TIP3 OH218424 8.346 10.819 1.964 -0.2935 0.4376 -0.1672 18972TIP3 H118425 8.258 10.799 1.996 -0.6588 0.6931 -0.9928 18972TIP3 H218426 8.347 10.915 1.958 0.9149 0.6598 2.2766 18973TIP3 OH218427 5.167 6.452 0.129 0.1140 0.3001 0.0565 18973TIP3 H118428 5.174 6.500 0.046 1.8817 -0.4928 -0.2927 18973TIP3 H218429 5.093 6.392 0.116 -1.2968 1.9584 0.0317 18974TIP3 OH218430 3.382 8.141 10.751 0.1789 0.0311 -0.3550 18974TIP3 H118431 3.301 8.179 10.719 0.3071 -1.2574 -2.4199 18974TIP3 H218432 3.357 8.055 10.784 0.7816 -0.7444 -1.8350 18975TIP3 OH218433 12.057 9.730 1.783 -0.2169 -0.2546 0.3626 18975TIP3 H118434 12.001 9.796 1.824 0.0831 -1.0010 2.0663 18975TIP3 H218435 12.140 9.735 1.831 0.8111 0.0383 -1.3565 18976TIP3 OH218436 7.269 3.517 3.395 -0.3329 0.7859 0.1457 18976TIP3 H118437 7.361 3.508 3.371 -0.1126 1.7185 0.5979 18976TIP3 H218438 7.254 3.612 3.398 -1.3755 0.6500 -0.1763 18977TIP3 OH218439 4.381 6.435 8.791 -0.1715 -0.0226 -0.4185 18977TIP3 H118440 4.293 6.471 8.801 0.0310 0.3164 0.2070 18977TIP3 H218441 4.438 6.512 8.782 0.1186 -0.2236 -0.3378 18978TIP3 OH218442 1.881 9.116 8.265 0.3477 -0.1201 -0.3010 18978TIP3 H118443 1.898 9.127 8.358 -1.9560 -0.4013 0.2093 18978TIP3 H218444 1.885 9.204 8.229 -0.5680 0.2321 0.4316 18979TIP3 OH218445 11.811 5.851 9.467 0.3707 0.6118 -0.2016 18979TIP3 H118446 11.836 5.806 9.548 -2.9555 -0.4369 0.3924 18979TIP3 H218447 11.827 5.786 9.398 1.2758 0.7787 -0.1706 18980TIP3 OH218448 11.467 4.209 0.041 0.7447 -0.0846 -0.0606 18980TIP3 H118449 11.511 4.188 0.123 2.4853 -2.1004 -1.3873 18980TIP3 H218450 11.505 4.293 0.014 0.5468 0.3222 0.9081 18981TIP3 OH218451 2.094 1.164 7.870 0.2665 0.5094 -0.1398 18981TIP3 H118452 2.000 1.175 7.885 0.2930 -1.4576 2.0565 18981TIP3 H218453 2.111 1.211 7.788 -2.7791 0.1795 -1.0797 18982TIP3 OH218454 3.591 11.642 2.313 1.1979 0.0916 0.0696 18982TIP3 H118455 3.663 11.653 2.377 1.8979 -0.0936 -0.6689 18982TIP3 H218456 3.572 11.549 2.315 2.4199 -0.2192 -1.2331 18983TIP3 OH218457 5.397 1.780 10.403 0.2832 0.4757 0.1725 18983TIP3 H118458 5.465 1.719 10.430 -0.6869 -0.1530 1.3338 18983TIP3 H218459 5.435 1.866 10.416 0.3821 0.1663 2.2534 18984TIP3 OH218460 2.695 6.033 2.610 0.2604 -0.3864 0.1888 18984TIP3 H118461 2.606 5.999 2.599 -0.4071 1.8324 -2.3174 18984TIP3 H218462 2.683 6.114 2.659 1.1518 -0.8823 1.2724 18985TIP3 OH218463 0.170 9.260 1.435 0.3627 -0.3850 0.0108 18985TIP3 H118464 0.260 9.292 1.433 0.3143 -0.2359 0.1729 18985TIP3 H218465 0.118 9.332 1.398 0.2934 -0.4072 0.0645 18986TIP3 OH218466 10.480 5.172 1.163 0.3882 -0.0679 -0.0198 18986TIP3 H118467 10.521 5.093 1.197 2.8625 1.7034 1.3906 18986TIP3 H218468 10.406 5.189 1.222 1.7175 0.3170 1.5978 18987TIP3 OH218469 8.505 1.420 1.717 -0.3467 0.4663 0.1688 18987TIP3 H118470 8.476 1.342 1.670 -1.6267 0.4105 1.0121 18987TIP3 H218471 8.472 1.408 1.806 2.5151 0.2741 1.3251 18988TIP3 OH218472 9.787 5.731 0.150 -0.6269 -0.6738 0.0296 18988TIP3 H118473 9.754 5.645 0.122 -1.1525 -0.3836 -0.2595 18988TIP3 H218474 9.723 5.793 0.116 -1.2971 -0.2949 1.9100 18989TIP3 OH218475 9.633 4.239 10.994 -0.2542 -0.3007 -0.5104 18989TIP3 H118476 9.673 4.169 11.047 -1.4289 0.2360 1.1662 18989TIP3 H218477 9.703 4.303 10.983 0.9816 -1.8313 -2.4317 18990TIP3 OH218478 3.835 2.313 9.431 0.5514 -0.1484 0.0779 18990TIP3 H118479 3.794 2.389 9.390 1.7262 0.5073 0.0749 18990TIP3 H218480 3.769 2.279 9.492 0.6137 1.9095 1.3654 18991TIP3 OH218481 0.356 1.774 0.112 0.1751 -0.1262 -0.1814 18991TIP3 H118482 0.407 1.802 0.188 1.9283 -0.4129 -1.1847 18991TIP3 H218483 0.347 1.680 0.122 -0.0231 -0.0950 -0.0736 18992TIP3 OH218484 0.022 7.472 8.865 0.6570 -0.0703 0.7440 18992TIP3 H118485 12.154 7.480 8.776 -1.5244 0.8916 1.6607 18992TIP3 H218486 0.013 7.559 8.903 1.3220 -0.5306 2.0189 18993TIP3 OH218487 3.506 8.450 0.249 -0.2982 0.2796 0.4373 18993TIP3 H118488 3.491 8.426 0.340 0.3594 1.5698 0.9113 18993TIP3 H218489 3.420 8.476 0.216 -0.3743 0.7602 0.9990 18994TIP3 OH218490 2.378 3.745 8.357 -0.2801 -0.3263 -0.1008 18994TIP3 H118491 2.309 3.806 8.385 0.0288 0.1901 -0.4570 18994TIP3 H218492 2.374 3.673 8.421 -0.9093 -0.1267 0.0893 18995TIP3 OH218493 9.644 6.723 10.708 -0.3913 -0.4906 0.0758 18995TIP3 H118494 9.675 6.633 10.705 -1.0291 -0.7911 1.4970 18995TIP3 H218495 9.690 6.767 10.637 -0.1782 -1.9601 -0.7379 18996TIP3 OH218496 7.196 0.771 9.719 0.0218 0.5334 -0.6350 18996TIP3 H118497 7.117 0.804 9.762 0.6068 0.7540 0.2994 18996TIP3 H218498 7.261 0.840 9.733 1.2488 -0.9161 1.2793 18997TIP3 OH218499 12.056 7.235 0.356 0.8957 -0.0311 -0.0025 18997TIP3 H118500 12.049 7.142 0.337 -0.5038 0.2398 -1.0421 18997TIP3 H218501 12.149 7.250 0.372 0.9404 -1.8993 1.9525 18998TIP3 OH218502 7.074 8.391 1.862 0.0001 -0.0783 -0.3535 18998TIP3 H118503 6.997 8.444 1.882 0.7135 0.4910 1.0310 18998TIP3 H218504 7.116 8.377 1.947 3.2613 2.5165 -1.2983 18999TIP3 OH218505 4.822 11.936 9.570 -0.1693 0.1958 -0.0729 18999TIP3 H118506 4.729 11.942 9.593 -0.8824 0.1170 -2.6722 18999TIP3 H218507 4.824 11.881 9.492 2.0032 0.9026 -0.5784 19000TIP3 OH218508 9.258 4.885 1.618 0.4371 -0.4069 -0.5663 19000TIP3 H118509 9.284 4.977 1.619 -2.5139 0.5971 1.8859 19000TIP3 H218510 9.255 4.861 1.525 1.4349 1.9213 -1.2516 19001TIP3 OH218511 6.365 8.632 2.885 -0.1058 0.2351 0.5164 19001TIP3 H118512 6.434 8.622 2.819 0.6807 2.1183 0.9666 19001TIP3 H218513 6.367 8.550 2.934 -0.7169 -1.2253 -1.7444 19002TIP3 OH218514 12.168 5.217 7.614 -0.9400 0.5191 0.3809 19002TIP3 H118515 0.086 5.218 7.572 -0.9855 0.6671 0.2933 19002TIP3 H218516 12.148 5.309 7.631 -1.0152 0.4749 0.5378 19003TIP3 OH218517 8.487 1.813 8.903 -0.0313 0.0999 0.2459 19003TIP3 H118518 8.453 1.897 8.872 0.4325 0.4661 0.7075 19003TIP3 H218519 8.577 1.832 8.929 0.0201 -0.5056 0.5247 19004TIP3 OH218520 7.692 11.850 2.651 0.1964 0.5349 0.1804 19004TIP3 H118521 7.646 11.824 2.570 -0.9672 0.1666 0.9358 19004TIP3 H218522 7.701 11.768 2.700 0.8543 0.7694 0.4657 19005TIP3 OH218523 11.269 8.342 1.279 0.2574 0.0340 -0.0037 19005TIP3 H118524 11.247 8.292 1.201 -4.2594 1.9413 -0.2531 19005TIP3 H218525 11.256 8.433 1.254 -0.1419 0.7801 2.6260 19006TIP3 OH218526 2.361 0.990 2.684 0.0363 -0.2628 -0.1638 19006TIP3 H118527 2.284 0.989 2.741 1.3124 -0.5521 1.6282 19006TIP3 H218528 2.434 1.010 2.742 1.6996 -2.5812 -1.2877 19007TIP3 OH218529 7.229 9.291 10.203 0.6392 -0.3156 0.3813 19007TIP3 H118530 7.172 9.263 10.132 0.8980 -0.7205 0.3317 19007TIP3 H218531 7.294 9.347 10.160 0.2566 0.1832 0.4455 19008TIP3 OH218532 2.924 8.599 9.790 0.4407 0.3118 -0.0389 19008TIP3 H118533 2.880 8.681 9.813 0.0755 0.0919 0.0472 19008TIP3 H218534 2.857 8.532 9.801 0.9902 -0.1113 0.7809 19009TIP3 OH218535 12.033 3.943 7.016 0.6088 -0.1148 -0.9890 19009TIP3 H118536 12.118 3.904 7.036 0.3323 -1.4732 -2.2398 19009TIP3 H218537 11.997 3.968 7.101 1.8173 -0.4579 -0.3546 19010TIP3 OH218538 4.259 8.962 1.418 -0.0715 0.3140 0.3397 19010TIP3 H118539 4.345 9.002 1.404 0.6956 -1.5330 -0.6462 19010TIP3 H218540 4.267 8.915 1.501 -0.9188 1.9523 1.4137 19011TIP3 OH218541 4.570 1.558 9.440 -0.0548 0.0526 0.0467 19011TIP3 H118542 4.652 1.539 9.486 -0.8087 -1.0935 0.9903 19011TIP3 H218543 4.548 1.647 9.467 0.3814 0.0086 0.5771 19012TIP3 OH218544 10.389 4.026 8.944 -0.1375 -0.6722 -0.5160 19012TIP3 H118545 10.349 3.946 8.911 -1.4295 -0.1786 -0.1877 19012TIP3 H218546 10.366 4.028 9.037 1.4800 -0.8512 -0.0755 19013TIP3 OH218547 7.762 10.488 9.125 -0.3506 0.1353 0.1728 19013TIP3 H118548 7.830 10.545 9.160 0.5776 -2.2596 2.6461 19013TIP3 H218549 7.777 10.403 9.168 -4.2033 -0.8329 0.0025 19014TIP3 OH218550 1.322 9.469 1.976 -0.2717 -0.3830 0.6876 19014TIP3 H118551 1.378 9.444 2.050 -0.8966 -0.5745 1.1048 19014TIP3 H218552 1.253 9.402 1.975 -0.8539 0.2067 0.5843 19015TIP3 OH218553 3.018 0.426 3.949 -0.6187 0.3901 -0.5926 19015TIP3 H118554 3.035 0.427 4.043 -1.1056 -1.0688 -0.4623 19015TIP3 H218555 3.100 0.457 3.910 0.2617 -0.7919 0.2409 19016TIP3 OH218556 1.234 0.567 1.604 0.4571 0.0017 -0.3642 19016TIP3 H118557 1.173 0.547 1.675 -0.6852 0.7496 -1.0994 19016TIP3 H218558 1.320 0.544 1.639 -0.2303 -1.0816 0.7022 19017TIP3 OH218559 6.507 0.552 0.746 -0.2937 0.2461 0.5610 19017TIP3 H118560 6.531 0.644 0.748 -0.0437 0.2980 -1.8586 19017TIP3 H218561 6.586 0.506 0.776 0.0839 0.7619 0.3752 19018TIP3 OH218562 8.704 1.172 4.049 0.6574 0.8133 0.4446 19018TIP3 H118563 8.667 1.187 4.136 -1.9986 1.6380 -0.7087 19018TIP3 H218564 8.632 1.133 3.999 3.2821 -3.7540 -0.3550 19019TIP3 OH218565 5.573 0.240 9.919 -0.2671 -0.0360 -0.2012 19019TIP3 H118566 5.491 0.287 9.904 0.8771 1.6164 -1.6551 19019TIP3 H218567 5.549 0.168 9.978 -3.0287 -0.4706 -1.6901 19020TIP3 OH218568 3.096 0.010 7.528 0.0616 -0.0872 0.1861 19020TIP3 H118569 3.059 12.154 7.443 0.7774 1.3208 -0.5582 19020TIP3 H218570 3.189 12.157 7.520 0.7673 2.8228 -0.5638 19021TIP3 OH218571 7.127 0.690 0.714 0.1097 0.0868 -0.2941 19021TIP3 H118572 7.089 0.663 0.797 0.5587 -0.4119 -0.2446 19021TIP3 H218573 7.221 0.699 0.732 0.2616 -0.3802 -0.8371 19022TIP3 OH218574 3.734 3.659 1.910 -0.0486 -0.0870 -0.6516 19022TIP3 H118575 3.776 3.578 1.939 0.4007 0.6010 0.7456 19022TIP3 H218576 3.790 3.728 1.946 0.1096 0.8583 -2.6140 19023TIP3 OH218577 6.015 2.965 4.371 -0.3249 -0.0184 0.2087 19023TIP3 H118578 6.058 3.044 4.404 -2.4991 1.1188 0.4962 19023TIP3 H218579 5.923 2.989 4.364 -1.3444 -2.9711 1.7063 19024TIP3 OH218580 11.809 11.693 0.388 0.4406 -0.8157 0.0438 19024TIP3 H118581 11.905 11.687 0.383 0.3841 -0.6673 -1.6275 19024TIP3 H218582 11.785 11.628 0.455 1.5826 -2.2316 -0.8510 19025TIP3 OH218583 2.723 5.431 10.196 0.3121 -0.3288 -0.0855 19025TIP3 H118584 2.658 5.368 10.164 -0.5011 0.6825 -0.4995 19025TIP3 H218585 2.777 5.451 10.120 -0.2267 0.3937 -0.3012 19026TIP3 OH218586 2.278 11.755 8.789 -0.4712 -0.0694 -0.0214 19026TIP3 H118587 2.212 11.692 8.758 -0.6083 -0.0104 0.1491 19026TIP3 H218588 2.235 11.841 8.780 -1.1067 -0.1523 1.7884 19027TIP3 OH218589 2.414 6.726 1.513 -0.6475 0.8730 0.0082 19027TIP3 H118590 2.344 6.765 1.461 -0.6995 0.4309 -0.2659 19027TIP3 H218591 2.439 6.793 1.576 -1.8849 0.7333 0.6595 19028TIP3 OH218592 10.426 3.632 0.442 0.4830 0.3512 -0.9997 19028TIP3 H118593 10.342 3.608 0.481 -0.1832 -0.0254 -2.6108 19028TIP3 H218594 10.481 3.653 0.517 -0.3471 -1.5753 0.2248 19029TIP3 OH218595 1.615 4.099 1.993 -0.0732 -0.5522 0.1044 19029TIP3 H118596 1.551 4.150 2.043 -1.2253 -0.8564 -1.0146 19029TIP3 H218597 1.603 4.009 2.023 -1.2993 -0.8550 -1.2131 19030TIP3 OH218598 2.577 1.978 10.557 0.2705 -0.4771 0.0241 19030TIP3 H118599 2.538 2.044 10.499 2.1632 0.1850 -0.5796 19030TIP3 H218600 2.524 1.982 10.637 -0.4630 0.8332 -0.4906 19031TIP3 OH218601 3.353 7.785 2.821 0.5379 0.3279 0.1891 19031TIP3 H118602 3.280 7.844 2.800 0.0177 0.0466 1.1254 19031TIP3 H218603 3.351 7.719 2.752 0.4439 0.8033 -0.2659 19032TIP3 OH218604 11.906 7.747 2.140 0.1733 -0.1445 -0.3962 19032TIP3 H118605 11.940 7.742 2.051 -1.2298 -3.7935 -0.8895 19032TIP3 H218606 11.965 7.693 2.192 -1.0565 -1.1241 0.0523 19033TIP3 OH218607 8.120 3.115 10.284 0.1482 -0.7412 0.0073 19033TIP3 H118608 8.046 3.100 10.225 -0.7109 -1.4690 1.2297 19033TIP3 H218609 8.197 3.107 10.228 -0.6813 0.3846 -1.3625 19034TIP3 OH218610 12.019 2.003 0.748 0.1137 -0.1677 -0.0618 19034TIP3 H118611 11.928 2.003 0.777 0.3410 -0.0354 0.6785 19034TIP3 H218612 12.027 1.924 0.694 -0.4062 -0.2572 -0.0085 19035TIP3 OH218613 4.341 7.559 9.448 0.4979 -0.1709 0.2053 19035TIP3 H118614 4.270 7.585 9.506 1.0647 0.5665 0.5909 19035TIP3 H218615 4.414 7.616 9.473 0.8715 -0.1180 -0.9737 19036TIP3 OH218616 9.385 8.570 10.105 0.8776 -0.6709 0.2850 19036TIP3 H118617 9.328 8.646 10.093 -0.2122 -1.7192 -1.5333 19036TIP3 H218618 9.374 8.546 10.197 -1.4194 -0.6447 0.0674 19037TIP3 OH218619 9.154 11.131 8.596 -0.1839 -0.1703 0.0572 19037TIP3 H118620 9.120 11.043 8.607 1.1227 -0.4548 2.5368 19037TIP3 H218621 9.249 11.121 8.594 -0.0357 1.0710 -1.1813 19038TIP3 OH218622 11.361 4.495 10.323 0.1857 0.3505 0.0063 19038TIP3 H118623 11.334 4.587 10.320 0.0555 0.3047 -0.2418 19038TIP3 H218624 11.307 4.456 10.392 -0.5309 0.2134 -0.6218 19039TIP3 OH218625 12.118 9.861 2.200 -0.0105 -0.2427 -0.0831 19039TIP3 H118626 12.041 9.917 2.209 0.5513 0.4760 0.2880 19039TIP3 H218627 12.150 9.878 2.111 0.5058 0.4883 0.2323 19040TIP3 OH218628 9.018 11.907 1.868 0.3269 0.4335 -0.5235 19040TIP3 H118629 9.069 11.967 1.813 0.1550 -0.6179 -1.9105 19040TIP3 H218630 9.081 11.840 1.894 -0.1864 -0.6642 -1.9305 19041TIP3 OH218631 4.982 11.077 1.199 0.1606 -0.8689 -0.3203 19041TIP3 H118632 4.958 11.078 1.292 -1.3679 0.5396 -0.6867 19041TIP3 H218633 5.061 11.132 1.194 -1.7678 2.1384 -0.2603 19042TIP3 OH218634 10.698 10.183 10.226 0.0194 0.4102 -0.0709 19042TIP3 H118635 10.645 10.194 10.305 2.1636 0.7032 1.4215 19042TIP3 H218636 10.724 10.272 10.202 0.0809 0.2533 -0.6100 19043TIP3 OH218637 4.184 9.740 9.395 0.2855 -0.1164 -0.0242 19043TIP3 H118638 4.134 9.754 9.475 -1.1619 -1.7433 -0.5776 19043TIP3 H218639 4.143 9.797 9.330 1.4237 1.1606 0.3208 19044TIP3 OH218640 9.581 12.081 0.266 0.2661 0.2569 0.1247 19044TIP3 H118641 9.647 12.150 0.263 0.8786 -0.3187 0.2633 19044TIP3 H218642 9.521 12.109 0.336 1.5413 -0.2457 1.4801 19045TIP3 OH218643 1.270 9.227 0.479 0.2850 0.3489 0.1482 19045TIP3 H118644 1.216 9.174 0.420 0.2545 1.2365 -0.6620 19045TIP3 H218645 1.206 9.275 0.532 0.2286 1.4980 -0.9003 19046TIP3 OH218646 3.270 6.607 7.663 0.1682 -0.0601 -0.3222 19046TIP3 H118647 3.196 6.666 7.677 1.7221 1.8076 0.5517 19046TIP3 H218648 3.337 6.662 7.622 1.3832 -1.4524 -0.2696 19047TIP3 OH218649 10.779 8.697 2.707 -0.1190 -0.1611 0.2543 19047TIP3 H118650 10.806 8.724 2.794 2.2917 -0.1365 -0.4051 19047TIP3 H218651 10.698 8.744 2.690 1.4143 3.0330 0.9753 19048TIP3 OH218652 5.825 0.190 3.108 0.1205 0.1586 1.0293 19048TIP3 H118653 5.907 0.163 3.068 -0.6762 0.6968 -1.1421 19048TIP3 H218654 5.851 0.249 3.179 1.6216 0.8045 0.0104 19049TIP3 OH218655 11.615 4.251 9.878 -0.1419 0.4569 0.0949 19049TIP3 H118656 11.637 4.193 9.805 2.2967 -0.0489 1.1369 19049TIP3 H218657 11.602 4.193 9.953 1.6827 1.1646 1.0085 19050TIP3 OH218658 3.579 8.451 7.402 -0.4180 0.0677 0.3975 19050TIP3 H118659 3.512 8.458 7.334 0.4095 0.1421 -0.4345 19050TIP3 H218660 3.591 8.541 7.433 -1.6060 -0.1169 1.4747 19051TIP3 OH218661 10.576 6.070 0.389 0.1435 -0.0407 0.3116 19051TIP3 H118662 10.593 5.978 0.411 -0.0658 -0.7653 -2.2984 19051TIP3 H218663 10.647 6.118 0.433 1.1170 -1.5928 0.5269 19052TIP3 OH218664 5.576 7.538 1.860 0.1151 0.2295 -0.0549 19052TIP3 H118665 5.565 7.455 1.906 0.6361 -0.4479 -1.0909 19052TIP3 H218666 5.652 7.580 1.902 -0.1078 0.1553 0.4253 19053TIP3 OH218667 11.039 9.009 0.893 -0.2459 0.2706 0.0996 19053TIP3 H118668 11.096 9.054 0.955 -0.2005 -0.3357 0.5046 19053TIP3 H218669 11.069 9.040 0.807 0.7375 -0.0694 0.3031 19054TIP3 OH218670 9.913 4.687 7.899 0.2061 0.1022 -0.0255 19054TIP3 H118671 9.861 4.617 7.859 1.0017 -1.1984 1.1240 19054TIP3 H218672 9.911 4.758 7.835 0.1158 -1.2892 -1.6426 19055TIP3 OH218673 7.552 0.931 8.910 0.0539 0.4795 0.5986 19055TIP3 H118674 7.578 0.844 8.941 -1.6115 -0.8593 -1.4014 19055TIP3 H218675 7.504 0.969 8.983 1.8407 0.2772 1.9474 19056TIP3 OH218676 6.555 0.198 1.769 0.3175 0.3857 -0.2721 19056TIP3 H118677 6.462 0.215 1.785 0.7789 1.4974 1.5847 19056TIP3 H218678 6.560 0.104 1.755 -1.0302 0.2073 0.3039 19057TIP3 OH218679 4.836 8.349 0.624 -0.2739 0.0397 -0.1897 19057TIP3 H118680 4.742 8.331 0.635 -0.2742 -0.2585 -0.6216 19057TIP3 H218681 4.840 8.442 0.603 -0.3865 0.2773 0.8147 19058TIP3 OH218682 3.453 6.646 2.720 0.3760 0.0074 0.0202 19058TIP3 H118683 3.361 6.668 2.701 0.6938 3.0944 1.3612 19058TIP3 H218684 3.455 6.551 2.723 -2.2271 -0.2621 -2.5174 19059TIP3 OH218685 7.829 1.052 10.415 0.7031 -0.1768 -0.0650 19059TIP3 H118686 7.751 1.107 10.423 1.8456 1.6763 -0.8524 19059TIP3 H218687 7.874 1.062 10.499 0.5596 -0.4639 0.0446 19060TIP3 OH218688 12.084 9.486 10.865 0.1341 0.3977 -0.4134 19060TIP3 H118689 12.127 9.405 10.893 2.2640 2.0052 1.3475 19060TIP3 H218690 12.140 9.520 10.795 -0.0084 0.9623 -0.2617 19061TIP3 OH218691 7.679 6.477 0.680 0.5458 -0.3726 -0.0877 19061TIP3 H118692 7.770 6.503 0.694 -0.0490 1.2633 1.1132 19061TIP3 H218693 7.639 6.553 0.637 -0.1783 -1.2203 -0.9540 19062TIP3 OH218694 11.910 7.541 0.558 -0.5550 0.2041 0.3132 19062TIP3 H118695 11.902 7.445 0.552 -0.6001 0.2653 -0.7720 19062TIP3 H218696 11.970 7.555 0.631 -0.5394 -0.6518 0.4824 19063TIP3 OH218697 10.450 2.026 1.884 -0.3939 -0.2592 0.2409 19063TIP3 H118698 10.440 2.071 1.800 -0.1291 -0.4008 0.1317 19063TIP3 H218699 10.454 2.097 1.948 -1.0143 -0.1640 0.1787 19064TIP3 OH218700 4.197 8.100 2.411 -0.1447 0.0416 -0.7438 19064TIP3 H118701 4.114 8.063 2.441 0.0472 -1.2874 -1.7620 19064TIP3 H218702 4.199 8.188 2.449 -1.6745 -0.1652 -0.1072 19065TIP3 OH218703 7.659 4.318 1.712 0.1847 -0.3843 0.1680 19065TIP3 H118704 7.687 4.347 1.625 -2.2711 3.7729 0.5158 19065TIP3 H218705 7.722 4.359 1.772 -1.0051 1.1173 0.4715 19066TIP3 OH218706 11.711 11.846 7.886 0.6639 0.1393 0.6515 19066TIP3 H118707 11.766 11.910 7.841 -0.3010 -0.3443 -1.3159 19066TIP3 H218708 11.632 11.895 7.909 -0.4205 -0.4136 -1.5622 19067TIP3 OH218709 1.940 1.921 0.647 -0.0131 -0.1318 -0.1287 19067TIP3 H118710 1.878 1.862 0.606 0.7440 0.9808 -3.1106 19067TIP3 H218711 2.026 1.894 0.614 0.5342 1.4721 -0.1409 19068TIP3 OH218712 8.689 8.087 10.566 -0.3599 -0.1022 -0.3342 19068TIP3 H118713 8.616 8.133 10.606 0.0697 1.0789 -0.8790 19068TIP3 H218714 8.757 8.087 10.634 -0.5230 -0.3720 -0.1659 19069TIP3 OH218715 0.052 7.688 2.046 0.1164 0.1361 0.2095 19069TIP3 H118716 0.011 7.671 2.131 0.6899 -0.4494 0.3824 19069TIP3 H218717 12.151 7.671 1.982 -0.1670 0.0477 0.5352 19070TIP3 OH218718 8.451 8.798 7.799 -0.7485 -0.0776 0.6300 19070TIP3 H118719 8.546 8.800 7.807 -0.6555 -0.2905 -0.2968 19070TIP3 H218720 8.425 8.890 7.788 -0.7952 0.1263 2.2269 19071TIP3 OH218721 6.160 4.598 9.968 0.9115 -0.2387 -0.1635 19071TIP3 H118722 6.100 4.671 9.980 2.5767 1.1627 0.1623 19071TIP3 H218723 6.168 4.589 9.873 0.8723 0.1915 -0.2106 19072TIP3 OH218724 4.451 5.976 2.411 -0.4300 -0.4041 -0.6631 19072TIP3 H118725 4.447 6.034 2.335 -0.3164 0.4310 -0.0507 19072TIP3 H218726 4.529 5.923 2.397 0.1918 0.4816 -0.6202 19073TIP3 OH218727 1.171 0.146 2.634 0.3880 0.8751 -0.0601 19073TIP3 H118728 1.225 0.200 2.576 0.5231 1.5225 0.6446 19073TIP3 H218729 1.233 0.090 2.681 0.3456 0.8278 -0.0607 19074TIP3 OH218730 9.864 6.553 9.131 -0.2851 -0.2768 -0.3778 19074TIP3 H118731 9.900 6.575 9.217 0.3871 -1.3218 -0.3762 19074TIP3 H218732 9.886 6.461 9.119 2.3185 0.5645 -2.9638 19075TIP3 OH218733 1.025 3.736 7.559 0.0745 -0.0494 -0.7042 19075TIP3 H118734 1.081 3.813 7.566 0.1100 -0.2191 1.8109 19075TIP3 H218735 1.085 3.665 7.535 0.1985 0.4850 -2.0770 19076TIP3 OH218736 0.853 4.561 7.767 0.1990 -0.0555 -0.0804 19076TIP3 H118737 0.759 4.565 7.748 -0.2867 -1.8666 1.6542 19076TIP3 H218738 0.894 4.536 7.684 -1.1936 -2.1157 -0.2121 19077TIP3 OH218739 0.475 6.134 10.009 -0.3739 -0.0366 0.0098 19077TIP3 H118740 0.381 6.132 10.024 -0.2615 0.3285 0.7793 19077TIP3 H218741 0.502 6.042 10.015 -0.6393 -0.1136 0.0351 19078TIP3 OH218742 2.532 9.280 7.073 -0.2734 -0.7204 -0.3530 19078TIP3 H118743 2.460 9.290 7.136 -0.5895 -0.2061 -0.7920 19078TIP3 H218744 2.492 9.295 6.988 0.4777 0.2038 -0.5624 19079TIP3 OH218745 11.318 6.897 2.137 0.3222 -0.2267 -0.6543 19079TIP3 H118746 11.272 6.926 2.217 0.7832 1.6287 -1.0167 19079TIP3 H218747 11.395 6.954 2.132 1.6100 -1.9548 -1.1416 19080TIP3 OH218748 8.498 8.199 10.719 0.3556 -0.2167 0.3256 19080TIP3 H118749 8.430 8.132 10.706 2.5562 -2.2846 -1.3233 19080TIP3 H218750 8.474 8.269 10.658 -1.7225 0.4322 1.7433 19081TIP3 OH218751 1.512 2.830 10.994 -0.2604 0.4917 0.2048 19081TIP3 H118752 1.496 2.833 10.900 0.2141 2.4848 0.1427 19081TIP3 H218753 1.424 2.831 11.033 -0.6032 -3.1385 -0.1404 19082TIP3 OH218754 9.919 3.456 0.010 -0.6353 -0.5604 0.1164 19082TIP3 H118755 9.978 3.521 11.040 -1.2338 -0.5611 -0.8757 19082TIP3 H218756 9.922 3.382 11.016 -1.5000 -0.6448 0.1515 19083TIP3 OH218757 3.692 8.595 9.270 0.2192 0.5682 -0.1353 19083TIP3 H118758 3.722 8.506 9.283 -0.2283 0.1147 -1.9846 19083TIP3 H218759 3.771 8.649 9.281 0.8164 -0.2031 -0.5295 19084TIP3 OH218760 6.622 1.939 0.030 0.3990 0.7974 0.0347 19084TIP3 H118761 6.635 1.962 0.122 1.4510 0.9886 -0.1433 19084TIP3 H218762 6.662 1.853 0.021 0.6564 0.9489 -0.3187 19085TIP3 OH218763 6.575 2.085 2.706 0.0767 0.0344 0.7260 19085TIP3 H118764 6.642 2.072 2.774 -0.2061 0.0080 1.0010 19085TIP3 H218765 6.496 2.108 2.754 0.3511 2.0020 0.3092 19086TIP3 OH218766 8.419 8.696 9.664 0.3598 -0.4915 -0.3632 19086TIP3 H118767 8.476 8.621 9.649 -0.6294 -1.6169 1.1857 19086TIP3 H218768 8.335 8.658 9.689 -0.1547 1.1207 0.5184 19087TIP3 OH218769 11.259 11.422 9.078 -0.6039 -0.5504 -0.0636 19087TIP3 H118770 11.200 11.442 9.150 -0.5386 0.8096 -0.3677 19087TIP3 H218771 11.340 11.393 9.121 -0.5627 0.2575 0.4127 19088TIP3 OH218772 7.726 7.553 8.438 -0.0017 -0.0770 -0.1362 19088TIP3 H118773 7.744 7.618 8.371 2.5493 -0.7586 -0.2016 19088TIP3 H218774 7.711 7.472 8.389 -0.3530 -0.1165 0.0378 19089TIP3 OH218775 0.230 11.874 1.814 -0.5807 0.8249 -0.5062 19089TIP3 H118776 0.311 11.920 1.833 -0.7359 0.3154 1.6972 19089TIP3 H218777 0.247 11.826 1.733 2.0012 -0.7884 0.8743 19090TIP3 OH218778 4.278 1.755 0.071 -0.0414 0.0314 0.3248 19090TIP3 H118779 4.194 1.717 0.097 0.1946 -2.1458 -1.6632 19090TIP3 H218780 4.307 1.805 0.147 -2.9776 0.6513 1.1633 19091TIP3 OH218781 12.015 4.133 2.982 -0.4731 -0.0373 -0.0354 19091TIP3 H118782 11.958 4.187 3.037 -0.6145 0.5178 -0.7180 19091TIP3 H218783 12.097 4.128 3.030 -0.5490 0.5690 0.1592 19092TIP3 OH218784 4.853 6.386 10.637 0.3064 0.3449 0.1565 19092TIP3 H118785 4.804 6.463 10.666 -1.4874 -1.1611 1.3483 19092TIP3 H218786 4.934 6.422 10.600 -0.2379 2.7507 1.1100 19093TIP3 OH218787 7.785 7.597 8.975 -0.2280 0.1315 -0.0371 19093TIP3 H118788 7.779 7.690 8.956 -0.1093 0.3243 0.8314 19093TIP3 H218789 7.804 7.556 8.890 1.9012 1.1131 -0.1096 19094TIP3 OH218790 11.267 7.516 10.103 0.6901 0.0568 -0.1122 19094TIP3 H118791 11.315 7.487 10.181 0.4171 1.2535 0.5267 19094TIP3 H218792 11.175 7.518 10.132 0.5714 0.3813 -0.5085 19095TIP3 OH218793 8.535 2.307 3.187 -0.4284 -0.1058 -0.0418 19095TIP3 H118794 8.538 2.402 3.172 -1.2850 -0.2871 -1.6068 19095TIP3 H218795 8.540 2.297 3.282 0.0435 1.4843 0.1239 19096TIP3 OH218796 5.637 9.805 9.704 0.1502 0.0823 0.0477 19096TIP3 H118797 5.635 9.728 9.647 1.2290 -0.6623 0.9719 19096TIP3 H218798 5.721 9.798 9.750 0.7938 2.4268 -0.6717 19097TIP3 OH218799 4.970 11.633 3.643 -0.2794 0.0327 0.2223 19097TIP3 H118800 5.027 11.563 3.611 -1.4507 -1.0465 0.4454 19097TIP3 H218801 4.986 11.635 3.737 0.9520 1.1936 0.0196 19098TIP3 OH218802 9.846 0.827 1.977 -0.1978 -0.8267 0.3534 19098TIP3 H118803 9.805 0.787 1.901 -0.8780 -1.0812 0.8399 19098TIP3 H218804 9.792 0.904 1.996 -0.4811 -1.1800 1.0172 19099TIP3 OH218805 4.532 2.138 9.067 0.2647 0.2357 -0.0512 19099TIP3 H118806 4.484 2.071 9.017 0.8376 -2.1293 2.3178 19099TIP3 H218807 4.616 2.146 9.022 0.7730 -1.8513 0.4018 19100TIP3 OH218808 7.397 0.826 1.722 -0.2493 -0.1543 -0.5654 19100TIP3 H118809 7.446 0.744 1.732 -1.2804 -0.7363 -0.1537 19100TIP3 H218810 7.461 0.894 1.741 1.3342 -0.7012 -3.3320 19101TIP3 OH218811 7.114 10.798 1.847 0.1036 -0.1604 -0.4383 19101TIP3 H118812 7.128 10.704 1.860 0.2853 0.1160 1.6467 19101TIP3 H218813 7.023 10.813 1.872 0.2817 0.3282 -0.0749 19102TIP3 OH218814 5.161 9.331 2.946 0.1089 -0.0501 0.3459 19102TIP3 H118815 5.110 9.294 2.874 0.6570 -0.1565 0.0040 19102TIP3 H218816 5.251 9.334 2.912 0.0760 1.6678 0.3303 19103TIP3 OH218817 4.354 5.661 4.686 0.0930 0.1885 -0.4457 19103TIP3 H118818 4.444 5.652 4.657 0.4330 1.5785 0.1227 19103TIP3 H218819 4.357 5.725 4.757 -1.1657 -0.6794 0.4447 19104TIP3 OH218820 10.351 3.329 2.163 -0.0361 0.4840 -0.7353 19104TIP3 H118821 10.432 3.359 2.123 -0.2830 2.4954 0.1065 19104TIP3 H218822 10.377 3.294 2.248 0.0416 0.1897 -0.8783 19105TIP3 OH218823 3.254 8.421 6.746 0.2391 1.0622 0.0290 19105TIP3 H118824 3.272 8.340 6.697 -0.1680 0.2744 1.1480 19105TIP3 H218825 3.310 8.487 6.704 -0.9587 0.7242 -2.2517 19106TIP3 OH218826 10.778 5.623 8.539 -0.4536 0.5473 0.1213 19106TIP3 H118827 10.843 5.629 8.609 0.6107 0.8568 -0.8663 19106TIP3 H218828 10.715 5.692 8.560 -0.4612 0.2660 1.0751 19107TIP3 OH218829 11.434 4.529 8.170 0.3679 0.4082 0.3464 19107TIP3 H118830 11.379 4.506 8.245 -1.2599 -0.7220 -1.1276 19107TIP3 H218831 11.441 4.624 8.174 -1.2365 0.5280 0.9200 19108TIP3 OH218832 7.632 1.647 3.330 -0.0392 -0.3523 0.1740 19108TIP3 H118833 7.647 1.741 3.328 0.4341 -0.4103 0.7227 19108TIP3 H218834 7.642 1.623 3.422 1.0189 -1.1217 -0.1213 19109TIP3 OH218835 2.205 0.962 8.998 -0.4056 -0.1732 0.5116 19109TIP3 H118836 2.145 0.999 9.063 1.0611 0.2085 1.6973 19109TIP3 H218837 2.148 0.935 8.926 -1.9546 0.5263 1.4193 19110TIP3 OH218838 10.841 8.052 9.194 -0.4541 0.6766 0.7830 19110TIP3 H118839 10.755 8.050 9.235 0.4935 0.0940 2.8890 19110TIP3 H218840 10.900 8.082 9.263 0.9729 1.6608 -0.7807 19111TIP3 OH218841 3.735 12.057 10.961 0.0533 -0.1654 -0.0302 19111TIP3 H118842 3.671 12.047 11.032 -0.4721 -1.6152 -0.6684 19111TIP3 H218843 3.758 12.150 10.962 -0.7150 0.0353 1.3676 19112TIP3 OH218844 10.785 1.115 0.816 0.4405 -0.4051 -0.4737 19112TIP3 H118845 10.828 1.155 0.741 0.0314 -0.9696 -1.0181 19112TIP3 H218846 10.854 1.107 0.882 0.6626 0.6471 -0.5622 19113TIP3 OH218847 0.773 4.881 1.417 -0.2719 0.5938 -0.6379 19113TIP3 H118848 0.857 4.927 1.410 -1.1417 2.1495 -1.5093 19113TIP3 H218849 0.747 4.894 1.508 0.8885 -0.8151 -0.0624 19114TIP3 OH218850 2.714 10.939 2.315 0.0160 0.6024 0.4125 19114TIP3 H118851 2.626 10.974 2.321 -0.1331 0.4469 -0.5827 19114TIP3 H218852 2.771 11.011 2.343 -0.4685 0.2182 2.5336 19115TIP3 OH218853 0.354 12.050 8.982 0.4446 1.1946 0.1295 19115TIP3 H118854 0.418 12.000 9.033 -0.3926 1.7335 1.7982 19115TIP3 H218855 0.352 12.136 9.024 -1.2120 1.2578 -0.0051 19116TIP3 OH218856 0.491 8.875 8.540 -0.3153 0.4338 0.4747 19116TIP3 H118857 0.456 8.908 8.623 -1.4848 2.2547 -0.6663 19116TIP3 H218858 0.457 8.786 8.533 0.5230 -0.0813 2.3196 19117TIP3 OH218859 1.136 0.529 10.557 -1.1972 0.2042 0.8916 19117TIP3 H118860 1.194 0.504 10.629 -0.3580 0.4407 0.3110 19117TIP3 H218861 1.126 0.450 10.504 -0.4137 0.4753 0.3257 19118TIP3 OH218862 6.072 3.493 9.427 0.5620 -0.2012 0.2546 19118TIP3 H118863 6.137 3.547 9.472 0.6864 -0.3001 0.1929 19118TIP3 H218864 6.026 3.447 9.497 0.0277 0.4598 0.3508 19119TIP3 OH218865 4.903 3.398 1.939 0.1922 -0.0555 0.4812 19119TIP3 H118866 4.898 3.489 1.909 0.3662 -0.1495 0.1544 19119TIP3 H218867 4.812 3.370 1.947 0.1356 -0.2121 -0.5566 19120TIP3 OH218868 6.712 2.840 2.509 0.1190 0.2547 0.2430 19120TIP3 H118869 6.648 2.769 2.512 -0.2410 0.6195 1.4559 19120TIP3 H218870 6.666 2.912 2.466 -0.0341 0.2639 0.4204 19121TIP3 OH218871 4.165 1.482 3.105 -0.1368 -0.2529 -0.1623 19121TIP3 H118872 4.255 1.450 3.104 -0.5304 -1.4813 1.0043 19121TIP3 H218873 4.117 1.421 3.049 0.0628 1.5551 -2.4417 19122TIP3 OH218874 3.667 9.493 9.383 -0.2164 -0.0541 0.0998 19122TIP3 H118875 3.737 9.456 9.329 0.8137 0.6582 0.9109 19122TIP3 H218876 3.684 9.587 9.383 -0.8458 0.0661 0.7653 19123TIP3 OH218877 8.031 6.836 0.681 -0.0934 -0.2264 -0.0623 19123TIP3 H118878 8.069 6.873 0.602 -1.1910 0.0837 -0.4535 19123TIP3 H218879 8.080 6.877 0.752 1.6673 -1.3252 -0.5575 19124TIP3 OH218880 2.462 3.737 10.699 -0.0671 0.6761 -0.1912 19124TIP3 H118881 2.422 3.816 10.664 0.5947 1.3387 0.5098 19124TIP3 H218882 2.546 3.767 10.735 -0.1173 -0.2187 0.7030 19125TIP3 OH218883 2.035 0.720 10.844 -0.2166 0.3139 0.6120 19125TIP3 H118884 1.945 0.725 10.814 -0.2543 0.2115 0.7074 19125TIP3 H218885 2.030 0.682 10.931 0.0983 -2.6494 -0.5210 19126TIP3 OH218886 5.983 11.338 2.574 0.2619 0.0268 0.0279 19126TIP3 H118887 6.026 11.279 2.512 -1.7315 -2.8560 1.1995 19126TIP3 H218888 6.055 11.380 2.621 1.7709 -0.9953 -1.2737 19127TIP3 OH218889 2.618 10.929 10.806 0.2987 0.6523 0.0061 19127TIP3 H118890 2.591 10.948 10.716 -3.5009 0.4768 0.9593 19127TIP3 H218891 2.621 10.834 10.810 0.4749 0.6608 0.0829 19128TIP3 OH218892 7.172 9.797 8.439 0.3035 0.3389 0.1247 19128TIP3 H118893 7.113 9.871 8.427 0.4906 0.3200 -1.0492 19128TIP3 H218894 7.114 9.721 8.449 0.1224 0.4515 -0.0635 19129TIP3 OH218895 2.497 8.853 10.512 -0.1404 -0.0864 0.8230 19129TIP3 H118896 2.578 8.900 10.494 0.2945 -1.4981 -1.3484 19129TIP3 H218897 2.428 8.909 10.477 0.2123 -0.2479 -0.1640 19130TIP3 OH218898 11.208 3.502 1.351 0.6672 0.2582 0.3335 19130TIP3 H118899 11.233 3.535 1.264 -0.0963 0.2294 0.0908 19130TIP3 H218900 11.249 3.416 1.357 -1.8804 -1.2205 -1.3805 19131TIP3 OH218901 5.433 6.495 2.094 -0.0736 -0.3145 0.1701 19131TIP3 H118902 5.518 6.516 2.054 -0.9446 0.7895 -1.2033 19131TIP3 H218903 5.427 6.400 2.088 0.8120 -0.3572 -0.2526 19132TIP3 OH218904 1.680 1.047 0.002 0.4764 -0.1402 -0.5283 19132TIP3 H118905 1.725 1.041 0.087 -0.3941 -1.0011 -0.1113 19132TIP3 H218906 1.737 1.103 11.017 2.2208 -1.4402 -0.1236 19133TIP3 OH218907 1.748 8.434 9.300 0.7649 0.3487 0.1888 19133TIP3 H118908 1.843 8.441 9.286 0.6938 -0.8190 -1.1588 19133TIP3 H218909 1.710 8.482 9.227 0.3114 0.3882 0.4507 19134TIP3 OH218910 3.199 0.777 8.900 -0.4715 -0.0842 0.0669 19134TIP3 H118911 3.269 0.742 8.846 -0.4242 -0.9129 0.6490 19134TIP3 H218912 3.133 0.708 8.902 -1.3644 0.7114 -0.5472 19135TIP3 OH218913 3.440 1.774 9.687 1.1174 0.3091 0.8449 19135TIP3 H118914 3.352 1.738 9.680 0.0749 2.4881 1.7006 19135TIP3 H218915 3.480 1.755 9.602 -0.4068 -0.1574 0.1859 19136TIP3 OH218916 4.077 11.208 10.095 0.3438 -0.2166 0.0830 19136TIP3 H118917 4.134 11.131 10.093 0.3979 -0.1826 -1.7735 19136TIP3 H218918 4.135 11.281 10.119 -0.0462 -0.9043 3.7094 19137TIP3 OH218919 10.746 8.375 10.171 0.4001 -0.1634 -0.3331 19137TIP3 H118920 10.799 8.304 10.207 1.7527 0.5742 -0.8263 19137TIP3 H218921 10.787 8.455 10.204 0.7651 0.4819 -2.2654 19138TIP3 OH218922 4.521 0.007 10.378 0.2237 0.8216 0.3977 19138TIP3 H118923 4.482 12.139 10.457 -0.8040 0.2751 -0.3288 19138TIP3 H218924 4.517 12.104 10.315 1.3162 1.1467 -0.0651 19139TIP3 OH218925 9.392 10.490 11.009 -0.1917 0.6013 -0.0212 19139TIP3 H118926 9.472 10.438 11.017 -0.2211 0.3670 -1.0559 19139TIP3 H218927 9.401 10.535 10.925 -1.8103 -0.6181 -0.9272 19140TIP3 OH218928 9.419 7.359 2.432 0.4103 0.9379 -0.1431 19140TIP3 H118929 9.344 7.313 2.392 -0.0470 -0.2760 1.9875 19140TIP3 H218930 9.488 7.354 2.365 -0.4883 -0.4849 -1.0258 19141TIP3 OH218931 8.941 8.497 10.938 0.2199 -0.1951 0.5642 19141TIP3 H118932 8.893 8.446 11.003 -0.5688 -0.7355 -0.4124 19141TIP3 H218933 8.944 8.441 10.861 0.2798 0.8059 -0.1824 19142TIP3 OH218934 7.359 8.787 10.386 -0.0851 0.0799 0.1245 19142TIP3 H118935 7.453 8.777 10.372 -0.2575 0.2038 -1.2035 19142TIP3 H218936 7.346 8.880 10.403 0.0274 0.0674 0.2745 19143TIP3 OH218937 12.070 5.243 9.037 0.2208 0.0528 0.3568 19143TIP3 H118938 12.136 5.243 9.107 0.3420 1.4825 0.2882 19143TIP3 H218939 11.987 5.251 9.083 0.2473 0.2285 0.3765 19144TIP3 OH218940 0.317 8.528 8.535 0.6965 -0.5183 0.0228 19144TIP3 H118941 0.258 8.453 8.541 -0.7987 0.6314 0.3871 19144TIP3 H218942 0.378 8.516 8.608 0.7519 -1.5909 -0.1883 19145TIP3 OH218943 11.772 3.708 3.253 -0.1417 -0.3296 0.0074 19145TIP3 H118944 11.843 3.687 3.313 1.3382 0.8796 -1.2612 19145TIP3 H218945 11.775 3.803 3.243 0.3269 -0.5573 -2.7320 19146TIP3 OH218946 9.038 3.905 2.950 -0.2806 0.5021 0.1310 19146TIP3 H118947 8.978 3.973 2.979 0.4181 0.8630 0.7662 19146TIP3 H218948 8.984 3.845 2.899 -1.2383 0.6491 0.9478 19147TIP3 OH218949 1.612 5.930 2.467 -0.4368 0.6775 0.3845 19147TIP3 H118950 1.707 5.939 2.476 -0.2607 0.4174 -1.0147 19147TIP3 H218951 1.576 6.001 2.521 0.6013 1.7799 -0.3003 19148TIP3 OH218952 7.471 7.468 0.448 -0.6523 0.3287 0.0355 19148TIP3 H118953 7.484 7.542 0.507 0.0472 0.0439 0.2459 19148TIP3 H218954 7.413 7.409 0.496 0.2443 -0.0929 0.6192 19149TIP3 OH218955 5.477 1.503 3.856 0.1207 0.1568 0.4131 19149TIP3 H118956 5.452 1.501 3.764 1.0783 -2.4464 0.1280 19149TIP3 H218957 5.570 1.481 3.856 0.1761 0.2933 1.9827 19150TIP3 OH218958 9.495 2.227 9.030 0.3769 0.2401 -0.3034 19150TIP3 H118959 9.585 2.203 9.005 0.0456 0.3999 -1.7587 19150TIP3 H218960 9.497 2.323 9.035 0.8046 0.1627 1.8853 19151TIP3 OH218961 7.958 7.213 2.426 -0.3648 0.1121 0.3052 19151TIP3 H118962 8.038 7.225 2.477 -0.6568 0.7328 0.6378 19151TIP3 H218963 7.946 7.297 2.381 -0.6037 -0.1203 -0.0697 19152TIP3 OH218964 9.985 0.898 1.128 -0.1856 -0.6434 1.0076 19152TIP3 H118965 9.917 0.833 1.113 -0.9576 0.2976 0.3618 19152TIP3 H218966 9.970 0.966 1.062 0.5422 0.2459 1.7201 19153TIP3 OH218967 11.309 0.072 3.065 -0.0311 0.0367 0.0714 19153TIP3 H118968 11.387 0.090 3.118 1.6444 -1.2824 -1.7993 19153TIP3 H218969 11.272 0.158 3.047 1.7026 0.8128 0.0223 19154TIP3 OH218970 4.419 1.775 2.378 0.0168 0.5589 0.2069 19154TIP3 H118971 4.494 1.779 2.437 0.9877 1.2858 -1.0253 19154TIP3 H218972 4.414 1.862 2.340 -0.8496 0.2249 -0.4821 19155TIP3 OH218973 7.553 7.685 7.358 -0.1828 -0.7800 0.0276 19155TIP3 H118974 7.552 7.674 7.453 -0.7569 -1.9015 -0.1001 19155TIP3 H218975 7.646 7.691 7.335 -0.0082 -1.3927 0.5645 19156TIP3 OH218976 7.684 5.321 2.155 -0.1288 0.0834 0.0847 19156TIP3 H118977 7.746 5.265 2.110 -0.3339 -0.2072 0.1625 19156TIP3 H218978 7.737 5.392 2.191 -0.1455 1.3055 -2.1096 19157TIP3 OH218979 8.085 8.028 0.005 -0.4823 0.3366 -0.5273 19157TIP3 H118980 8.132 8.094 11.023 0.0019 0.3959 -0.0106 19157TIP3 H218981 8.001 8.019 11.029 -0.3874 0.9898 -0.8485 19158TIP3 OH218982 10.979 3.828 10.573 -0.0713 -0.0069 -0.1379 19158TIP3 H118983 10.974 3.779 10.491 0.3432 1.4739 -1.0954 19158TIP3 H218984 10.905 3.888 10.570 1.4519 1.9841 -0.8053 19159TIP3 OH218985 5.826 9.063 0.935 0.0792 0.7171 -0.3936 19159TIP3 H118986 5.819 9.072 1.030 0.2065 -1.2449 -0.1681 19159TIP3 H218987 5.915 9.092 0.915 1.5452 -2.5603 0.6761 19160TIP3 OH218988 6.080 1.538 1.164 0.2868 0.4094 0.2877 19160TIP3 H118989 5.991 1.505 1.149 1.1818 -2.2737 0.3743 19160TIP3 H218990 6.114 1.484 1.236 1.7593 1.8800 0.7654 19161TIP3 OH218991 4.370 11.182 3.105 -0.0434 -0.4185 -0.2229 19161TIP3 H118992 4.370 11.129 3.184 -1.1615 0.8650 0.6865 19161TIP3 H218993 4.294 11.151 3.055 -0.5317 0.1011 0.1778 19162TIP3 OH218994 9.225 6.368 0.468 -0.2759 0.3106 0.4921 19162TIP3 H118995 9.202 6.275 0.463 -1.2059 0.5264 0.5304 19162TIP3 H218996 9.143 6.414 0.449 0.2774 1.1246 -0.0076 19163TIP3 OH218997 9.773 7.735 10.694 -0.8192 0.4978 -0.1035 19163TIP3 H118998 9.823 7.659 10.724 -0.6705 0.8866 0.6650 19163TIP3 H218999 9.712 7.753 10.766 -0.2401 1.6460 0.1210 19164TIP3 OH219000 5.317 9.325 10.603 -0.1158 0.3567 -0.2291 19164TIP3 H119001 5.377 9.372 10.546 -0.6224 -0.1285 -1.1830 19164TIP3 H219002 5.231 9.334 10.561 -0.2547 -1.2389 -0.3492 19165TIP3 OH219003 10.772 11.612 3.520 0.5674 0.3693 -0.4483 19165TIP3 H119004 10.771 11.634 3.427 -0.4613 0.1629 -0.4999 19165TIP3 H219005 10.719 11.680 3.561 1.1139 0.5220 0.0036 19166TIP3 OH219006 10.361 2.060 2.279 -0.2664 0.0252 0.5164 19166TIP3 H119007 10.272 2.034 2.254 -0.5600 0.5886 0.9735 19166TIP3 H219008 10.350 2.107 2.361 0.4516 0.1707 0.5309 19167TIP3 OH219009 7.906 11.242 8.491 -0.1807 -0.8211 0.2437 19167TIP3 H119010 7.984 11.271 8.538 -0.8102 1.6521 -0.0992 19167TIP3 H219011 7.836 11.246 8.557 -0.4414 -0.7227 -0.0379 19168TIP3 OH219012 8.362 5.592 2.803 0.2882 0.0763 -0.6633 19168TIP3 H119013 8.280 5.609 2.849 -0.1791 -0.2194 -1.3674 19168TIP3 H219014 8.373 5.668 2.745 0.6255 0.2185 -0.4144 19169TIP3 OH219015 7.816 0.164 3.131 -0.4267 -0.1592 -0.3015 19169TIP3 H119016 7.816 0.225 3.206 0.7245 0.8555 -1.0882 19169TIP3 H219017 7.898 0.116 3.139 -2.1293 -3.0579 1.3631 19170TIP3 OH219018 1.441 11.601 9.372 0.4580 -0.3046 -0.3147 19170TIP3 H119019 1.359 11.555 9.390 0.1545 0.3999 0.2042 19170TIP3 H219020 1.420 11.693 9.389 1.3441 -0.1094 -0.2182 19171TIP3 OH219021 0.671 8.517 1.234 0.2662 -0.0314 -0.1776 19171TIP3 H119022 0.750 8.463 1.240 -0.4464 -1.1815 -0.9433 19171TIP3 H219023 0.637 8.502 1.146 -0.0594 1.5414 -0.3537 19172TIP3 OH219024 6.459 5.401 11.010 0.0324 0.3433 0.4188 19172TIP3 H119025 6.452 5.318 11.056 1.0623 -0.0344 -0.0719 19172TIP3 H219026 6.419 5.385 10.925 1.6963 -0.1815 -0.3104 19173TIP3 OH219027 4.374 7.882 2.731 -0.1575 0.2849 0.0574 19173TIP3 H119028 4.358 7.976 2.737 -0.1577 0.3371 -0.6421 19173TIP3 H219029 4.287 7.842 2.741 -0.0375 0.3055 1.2621 19174TIP3 OH219030 4.679 11.443 10.678 -0.1558 0.1444 0.0158 19174TIP3 H119031 4.755 11.393 10.708 0.3782 0.6964 -0.3898 19174TIP3 H219032 4.707 11.535 10.685 1.1191 0.3914 -4.7495 19175TIP3 OH219033 3.301 8.996 10.695 0.9202 0.4443 0.7311 19175TIP3 H119034 3.302 9.038 10.781 0.6064 -0.0359 0.9735 19175TIP3 H219035 3.348 9.057 10.638 1.0241 0.8229 1.2137 19176TIP3 OH219036 9.824 2.827 10.213 0.0698 0.3982 -0.1106 19176TIP3 H119037 9.908 2.854 10.176 -0.2045 0.7160 -0.5105 19176TIP3 H219038 9.765 2.900 10.194 -0.3119 0.1479 0.1061 19177TIP3 OH219039 10.411 9.516 0.897 0.3544 -0.0250 0.2894 19177TIP3 H119040 10.406 9.468 0.815 -1.2682 -0.7906 0.8022 19177TIP3 H219041 10.387 9.606 0.874 -2.2244 -0.6674 0.2254 19178TIP3 OH219042 11.444 11.687 0.535 0.4694 0.0180 -0.0601 19178TIP3 H119043 11.515 11.643 0.488 0.0621 0.4152 -1.0675 19178TIP3 H219044 11.379 11.707 0.468 0.7442 2.4060 0.2963 19179TIP3 OH219045 9.065 0.992 10.201 0.1020 0.1492 0.2994 19179TIP3 H119046 8.981 0.957 10.171 -0.2872 1.3169 -0.0118 19179TIP3 H219047 9.052 1.007 10.295 0.0490 0.0853 0.3025 19180TIP3 OH219048 0.913 1.886 10.561 -0.3451 -0.1176 0.0257 19180TIP3 H119049 0.957 1.864 10.643 -1.2831 -0.1853 0.5208 19180TIP3 H219050 0.859 1.961 10.582 -2.4201 -1.5534 0.1022 19181TIP3 OH219051 8.022 11.204 1.327 0.1757 -0.5379 0.3822 19181TIP3 H119052 8.037 11.276 1.265 0.9110 0.5908 1.8138 19181TIP3 H219053 7.928 11.185 1.318 -0.2598 1.2546 0.6003 19182TIP3 OH219054 7.895 8.416 10.250 0.6124 0.3054 0.2622 19182TIP3 H119055 7.840 8.392 10.176 0.1051 0.0176 0.7318 19182TIP3 H219056 7.973 8.362 10.241 0.1134 -0.4693 0.4951 19183TIP3 OH219057 4.568 5.018 9.735 -0.0370 0.2863 0.4750 19183TIP3 H119058 4.553 4.955 9.806 0.8877 0.6778 1.0280 19183TIP3 H219059 4.506 4.991 9.666 -0.8912 -0.1477 1.3855 19184TIP3 OH219060 2.671 11.133 3.036 -0.1240 0.0073 -0.1254 19184TIP3 H119061 2.682 11.224 3.061 0.3345 -0.0159 -0.2471 19184TIP3 H219062 2.587 11.131 2.989 0.3728 0.5600 -1.0558 19185TIP3 OH219063 4.857 6.582 1.506 -0.3879 -0.1130 -0.3258 19185TIP3 H119064 4.885 6.621 1.423 0.0029 0.7612 0.1954 19185TIP3 H219065 4.784 6.637 1.534 0.2380 0.3356 0.4718 19186TIP3 OH219066 5.133 1.099 0.325 -0.0740 -0.2146 -0.0604 19186TIP3 H119067 5.146 1.016 0.279 -1.6010 -1.1282 1.0525 19186TIP3 H219068 5.145 1.077 0.418 2.5102 1.4855 0.0891 19187TIP3 OH219069 2.256 7.728 2.572 0.2936 0.0878 -0.4026 19187TIP3 H119070 2.320 7.704 2.639 -0.9009 1.0462 1.1572 19187TIP3 H219071 2.293 7.694 2.491 2.5167 0.1602 0.5007 19188TIP3 OH219072 3.617 7.943 9.025 0.0330 -0.4262 -0.0069 19188TIP3 H119073 3.610 7.992 8.943 2.3194 -0.1315 -0.0752 19188TIP3 H219074 3.564 7.865 9.010 0.0381 -0.1587 -1.6053 19189TIP3 OH219075 10.001 5.516 3.043 -0.5791 0.0019 -0.3234 19189TIP3 H119076 9.925 5.460 3.024 -1.1865 0.9611 -0.8080 19189TIP3 H219077 10.051 5.516 2.961 1.6561 -3.0681 0.8302 19190TIP3 OH219078 1.573 1.142 8.336 -0.0272 0.1183 -0.0213 19190TIP3 H119079 1.477 1.147 8.331 -0.0564 -1.4086 -2.6957 19190TIP3 H219080 1.590 1.062 8.385 0.0211 1.4991 2.4315 19191TIP3 OH219081 3.592 10.418 9.322 0.6434 -0.0399 0.1593 19191TIP3 H119082 3.646 10.343 9.295 1.1884 0.2290 0.4891 19191TIP3 H219083 3.619 10.489 9.263 -0.9008 -0.4673 -1.1339 19192TIP3 OH219084 7.684 5.042 8.106 0.2457 -0.0735 0.1846 19192TIP3 H119085 7.644 5.066 8.022 2.2608 -2.4100 -1.5889 19192TIP3 H219086 7.638 4.962 8.131 1.8331 -1.2200 -0.4415 19193TIP3 OH219087 0.122 7.272 7.139 -0.5679 0.2816 -0.0856 19193TIP3 H119088 0.045 7.280 7.194 -0.1704 2.0287 0.2706 19193TIP3 H219089 0.179 7.211 7.186 -0.9762 0.3813 0.5531 19194TIP3 OH219090 12.099 9.644 0.826 0.1050 -0.2451 0.2884 19194TIP3 H119091 12.106 9.551 0.843 -1.0714 -0.3704 0.1837 19194TIP3 H219092 0.015 9.668 0.787 0.7070 -1.0936 1.0159 19195TIP3 OH219093 9.554 3.737 2.021 0.1641 0.1658 0.0022 19195TIP3 H119094 9.620 3.760 2.087 -0.0065 -0.8264 0.5426 19195TIP3 H219095 9.541 3.817 1.971 -0.5115 1.3184 1.8902 19196TIP3 OH219096 2.261 4.789 10.264 0.2755 0.6097 -0.7873 19196TIP3 H119097 2.217 4.850 10.325 -1.0933 -1.0948 0.0169 19196TIP3 H219098 2.296 4.721 10.320 -0.7309 -0.8394 -1.8434 19197TIP3 OH219099 6.534 3.766 1.273 0.4151 0.2290 -0.6322 19197TIP3 H119100 6.523 3.840 1.212 0.9598 1.1850 0.4051 19197TIP3 H219101 6.469 3.782 1.342 0.9979 0.1096 -0.0499 19198TIP3 OH219102 8.109 11.480 1.198 -0.2367 -0.8493 0.0237 19198TIP3 H119103 8.187 11.536 1.199 0.0296 -1.2175 1.8111 19198TIP3 H219104 8.054 11.515 1.268 -0.2557 -2.5547 0.8902 19199TIP3 OH219105 8.122 0.256 7.945 -0.0962 -0.2287 0.3028 19199TIP3 H119106 8.041 0.236 7.991 -0.2132 0.0789 0.2385 19199TIP3 H219107 8.123 0.196 7.870 -0.6273 0.2513 -0.0975 19200TIP3 OH219108 11.772 8.764 10.892 0.3585 0.4703 -0.4194 19200TIP3 H119109 11.739 8.681 10.927 -2.2944 0.1424 -3.3322 19200TIP3 H219110 11.866 8.750 10.883 0.1396 -1.8209 0.2060 19201TIP3 OH219111 11.820 12.158 2.264 -0.1767 0.3166 0.5727 19201TIP3 H119112 11.878 12.147 2.188 0.1494 0.2524 0.8288 19201TIP3 H219113 11.795 0.082 2.263 -1.3160 0.0348 -0.4327 19202TIP3 OH219114 9.016 2.572 0.398 0.3172 0.0107 0.7718 19202TIP3 H119115 9.066 2.555 0.318 -0.5541 -0.6530 0.3515 19202TIP3 H219116 9.014 2.667 0.406 0.4990 0.0784 0.0596 19203TIP3 OH219117 0.675 5.106 10.244 -0.0044 0.5199 0.0768 19203TIP3 H119118 0.656 5.099 10.150 0.6060 0.4455 -0.0436 19203TIP3 H219119 0.618 5.041 10.284 -0.0575 0.3460 -0.2728 19204TIP3 OH219120 9.336 11.645 8.582 -0.0172 -0.5685 0.1820 19204TIP3 H119121 9.401 11.708 8.552 -0.7723 0.9743 1.6079 19204TIP3 H219122 9.379 11.560 8.574 0.7245 -0.0071 -2.6193 19205TIP3 OH219123 4.046 2.127 8.944 0.5214 -0.0366 0.3519 19205TIP3 H119124 4.071 2.172 8.863 0.9181 -1.2508 -0.2298 19205TIP3 H219125 4.044 2.196 9.010 -0.4756 1.1023 -0.8079 19206TIP3 OH219126 0.823 10.252 9.831 -0.1991 -0.1016 -0.9285 19206TIP3 H119127 0.738 10.264 9.874 -0.1160 -0.1723 -0.7424 19206TIP3 H219128 0.819 10.163 9.795 -0.3445 0.0301 -1.2420 19207TIP3 OH219129 11.945 9.025 2.487 0.0397 0.3027 -0.0857 19207TIP3 H119130 11.862 8.978 2.480 -0.0997 0.6445 -0.8759 19207TIP3 H219131 11.992 9.002 2.407 -0.0744 1.5794 -0.5292 19208TIP3 OH219132 0.813 11.857 0.975 -0.3702 0.2483 0.2466 19208TIP3 H119133 0.747 11.923 0.994 0.7115 1.5831 -0.4695 19208TIP3 H219134 0.799 11.834 0.883 -0.6794 -0.4549 0.4646 19209TIP3 OH219135 5.786 8.854 2.679 0.5046 -0.6331 0.1291 19209TIP3 H119136 5.724 8.882 2.612 -0.7820 -2.5255 0.4548 19209TIP3 H219137 5.846 8.795 2.634 0.2775 -1.0771 0.3906 19210TIP3 OH219138 2.894 9.288 7.450 0.1798 0.6766 -0.0609 19210TIP3 H119139 2.972 9.343 7.441 3.1391 -3.1744 -0.3422 19210TIP3 H219140 2.845 9.304 7.369 1.7224 1.6910 -0.8484 19211TIP3 OH219141 10.457 5.822 1.411 -0.3455 0.2719 0.3721 19211TIP3 H119142 10.552 5.825 1.405 -0.4531 0.6567 -2.0348 19211TIP3 H219143 10.439 5.753 1.475 1.5199 0.0996 0.7726 19212TIP3 OH219144 1.933 8.075 9.000 0.2376 0.6623 0.5186 19212TIP3 H119145 1.861 8.097 8.941 0.2061 2.2754 1.1111 19212TIP3 H219146 1.983 8.156 9.010 -0.0435 0.6218 3.0505 19213TIP3 OH219147 12.024 7.335 8.608 0.5209 -0.3388 -0.6828 19213TIP3 H119148 12.114 7.354 8.582 1.5363 -1.7176 1.5196 19213TIP3 H219149 11.974 7.412 8.581 2.4776 0.7810 -1.3098 19214TIP3 OH219150 10.700 11.587 0.910 -0.0047 -0.2278 0.0387 19214TIP3 H119151 10.778 11.643 0.916 0.1120 -0.4640 0.8656 19214TIP3 H219152 10.630 11.641 0.946 0.5038 -1.2942 2.9711 19215TIP3 OH219153 7.513 11.135 0.869 -0.3486 -0.1620 0.4853 19215TIP3 H119154 7.543 11.110 0.956 3.2459 0.9225 -0.2617 19215TIP3 H219155 7.496 11.229 0.875 0.8119 0.1137 -0.1115 19216TIP3 OH219156 12.084 3.353 8.402 -1.0161 -0.3015 0.1701 19216TIP3 H119157 12.137 3.304 8.339 -0.6724 -0.8694 0.8823 19216TIP3 H219158 12.126 3.439 8.408 -0.9394 -0.3087 -0.2294 19217TIP3 OH219159 4.845 6.346 8.231 -0.7478 -0.5893 0.5692 19217TIP3 H119160 4.886 6.394 8.304 0.4541 -1.2041 0.3260 19217TIP3 H219161 4.752 6.344 8.253 -0.8892 1.9699 0.5327 19218TIP3 OH219162 10.588 11.946 10.236 0.1508 -0.0953 -0.0302 19218TIP3 H119163 10.504 11.955 10.281 0.6219 -0.3883 0.9373 19218TIP3 H219164 10.587 11.855 10.204 -0.2151 0.1354 -0.7046 19219TIP3 OH219165 5.478 8.121 9.847 0.2849 0.0291 -0.2036 19219TIP3 H119166 5.404 8.140 9.789 0.5432 0.5921 -0.3639 19219TIP3 H219167 5.497 8.029 9.832 -0.8650 -0.3269 0.4059 19220TIP3 OH219168 3.079 2.576 1.456 0.3461 -0.3312 -0.0959 19220TIP3 H119169 3.150 2.589 1.519 -1.1904 3.0164 1.1419 19220TIP3 H219170 3.038 2.494 1.483 1.3581 -0.3292 1.5695 19221TIP3 OH219171 3.994 7.435 9.937 -0.7783 0.5718 -0.2820 19221TIP3 H119172 4.003 7.364 9.874 1.8199 0.6227 -0.0600 19221TIP3 H219173 4.012 7.395 10.022 -1.8331 1.0012 0.1609 19222TIP3 OH219174 5.577 11.264 0.106 0.2738 -0.2732 -0.1927 19222TIP3 H119175 5.624 11.334 0.060 2.5715 -2.3945 -1.3050 19222TIP3 H219176 5.485 11.284 0.092 0.8668 1.4815 -2.0838 19223TIP3 OH219177 1.726 0.221 10.606 -0.3541 -0.2591 0.1573 19223TIP3 H119178 1.643 0.202 10.562 -0.4021 1.3477 -0.5324 19223TIP3 H219179 1.784 0.251 10.536 -0.1499 1.4787 1.0067 19224TIP3 OH219180 7.796 6.218 1.548 0.1277 -0.0572 0.7466 19224TIP3 H119181 7.724 6.167 1.584 -1.2576 0.4090 -1.1824 19224TIP3 H219182 7.843 6.156 1.492 0.6118 -0.0968 1.1914 19225TIP3 OH219183 11.456 6.117 9.803 0.0987 0.4881 -0.0974 19225TIP3 H119184 11.550 6.108 9.783 0.1527 0.3522 0.2232 19225TIP3 H219185 11.453 6.176 9.878 0.0834 -1.3540 1.4388 19226TIP3 OH219186 1.103 10.381 0.177 -0.3455 0.1969 -0.0466 19226TIP3 H119187 1.178 10.362 0.120 -0.9600 1.0386 -1.1818 19226TIP3 H219188 1.082 10.297 0.217 1.6803 0.0927 0.9199 19227TIP3 OH219189 11.583 10.655 9.651 -0.1718 -0.2307 0.1937 19227TIP3 H119190 11.509 10.699 9.693 -0.0285 -0.7508 1.0157 19227TIP3 H219191 11.567 10.666 9.557 0.4484 2.5717 0.3238 19228TIP3 OH219192 1.263 8.158 1.130 0.7102 -0.2501 0.4195 19228TIP3 H119193 1.259 8.225 1.062 -0.3346 1.2109 1.8225 19228TIP3 H219194 1.294 8.079 1.085 0.6305 0.7978 -1.5894 19229TIP3 OH219195 4.915 10.808 0.447 -0.0016 -0.1588 -0.3178 19229TIP3 H119196 4.985 10.746 0.470 1.0851 0.7405 -1.1115 19229TIP3 H219197 4.961 10.888 0.423 -1.3744 0.8579 0.3201 19230TIP3 OH219198 11.662 9.523 7.318 0.0609 -0.3873 -0.2950 19230TIP3 H119199 11.706 9.440 7.303 -1.8098 -1.8322 1.6821 19230TIP3 H219200 11.598 9.530 7.247 -0.3376 -1.0577 -0.0061 19231TIP3 OH219201 0.888 2.030 7.410 0.2465 0.8388 -0.8403 19231TIP3 H119202 0.828 1.956 7.399 -0.6518 1.5605 -0.9097 19231TIP3 H219203 0.960 1.994 7.461 0.4268 -0.4045 -1.9063 19232TIP3 OH219204 3.227 8.031 2.660 0.2194 0.1402 -0.3670 19232TIP3 H119205 3.151 8.088 2.662 0.8493 0.9944 0.7641 19232TIP3 H219206 3.274 8.056 2.580 0.0425 0.5980 -0.3295 19233TIP3 OH219207 6.902 3.309 1.387 0.9956 0.5605 0.7457 19233TIP3 H119208 6.889 3.392 1.434 2.1787 1.9096 -1.1816 19233TIP3 H219209 6.972 3.265 1.436 -0.7823 -0.1906 2.7948 19234TIP3 OH219210 11.219 5.086 7.129 -0.3858 -0.1528 -0.6783 19234TIP3 H119211 11.278 5.011 7.122 -0.9884 -0.5361 -2.0441 19234TIP3 H219212 11.181 5.078 7.216 -0.4219 -1.4434 -0.7932 19235TIP3 OH219213 1.027 3.437 8.022 -0.1427 -0.4877 -0.7137 19235TIP3 H119214 1.013 3.411 8.113 0.8576 -0.4594 -0.5458 19235TIP3 H219215 1.051 3.530 8.028 1.8925 -0.9757 -0.8213 19236TIP3 OH219216 8.555 5.935 10.209 0.3328 0.3389 0.1812 19236TIP3 H119217 8.650 5.948 10.200 0.0539 1.8144 -1.1445 19236TIP3 H219218 8.534 5.865 10.147 0.8227 -1.6082 2.1011 19237TIP3 OH219219 1.682 9.107 6.913 0.2726 0.1334 -0.0297 19237TIP3 H119220 1.689 9.195 6.950 -1.8583 0.4921 -0.3834 19237TIP3 H219221 1.771 9.087 6.882 0.6398 2.4707 -0.6423 19238TIP3 OH219222 9.015 1.003 0.734 -0.0711 0.1059 0.5574 19238TIP3 H119223 9.088 0.988 0.673 -1.8026 -0.8737 -1.4058 19238TIP3 H219224 9.057 1.036 0.813 2.5408 -0.7226 -0.3576 19239TIP3 OH219225 7.783 9.863 10.120 -0.0769 -0.5432 0.0840 19239TIP3 H119226 7.785 9.906 10.205 -1.9211 -1.5105 0.6608 19239TIP3 H219227 7.788 9.934 10.056 -1.5646 0.4307 1.0144 19240TIP3 OH219228 9.524 6.443 10.982 0.0675 0.0668 0.0666 19240TIP3 H119229 9.456 6.509 10.992 -0.3270 -0.2594 -0.4005 19240TIP3 H219230 9.521 6.391 11.062 -0.5144 -0.1945 -0.1147 19241TIP3 OH219231 3.048 0.754 2.151 -0.0833 0.0876 -0.2263 19241TIP3 H119232 2.988 0.777 2.080 -0.0581 1.0609 0.0567 19241TIP3 H219233 3.131 0.794 2.126 0.4517 -1.1991 -0.5831 19242TIP3 OH219234 8.185 0.656 0.243 -0.7820 0.0056 -0.1202 19242TIP3 H119235 8.237 0.731 0.270 0.3801 0.2654 -2.7309 19242TIP3 H219236 8.233 0.580 0.275 -0.3443 0.3165 -0.0348 19243TIP3 OH219237 5.150 5.664 2.738 -0.1653 -0.4000 -0.3923 19243TIP3 H119238 5.188 5.663 2.650 0.7396 0.2325 -0.0218 19243TIP3 H219239 5.063 5.703 2.725 -0.7623 -1.8976 -1.2482 19244TIP3 OH219240 3.756 2.468 7.664 -0.1201 0.0681 0.1406 19244TIP3 H119241 3.754 2.373 7.650 0.5224 0.0100 0.4254 19244TIP3 H219242 3.732 2.505 7.579 2.2692 -0.3054 -0.7679 19245TIP3 OH219243 10.372 5.266 2.918 0.0527 0.7024 -0.0220 19245TIP3 H119244 10.402 5.337 2.861 -2.0374 0.7057 -1.2397 19245TIP3 H219245 10.378 5.187 2.865 -0.6824 0.4871 0.1980 19246TIP3 OH219246 11.148 4.400 1.304 -0.1356 -1.0737 0.3351 19246TIP3 H119247 11.073 4.374 1.251 0.6699 -1.0901 -0.8319 19246TIP3 H219248 11.111 4.458 1.371 -1.0876 -0.4581 -0.6914 19247TIP3 OH219249 6.535 7.199 10.238 -0.2444 0.2408 -0.1016 19247TIP3 H119250 6.542 7.251 10.158 0.9304 0.2261 -0.0317 19247TIP3 H219251 6.533 7.108 10.208 1.2697 0.1832 -0.0956 19248TIP3 OH219252 7.938 4.398 0.354 0.2317 0.0808 0.2950 19248TIP3 H119253 8.010 4.460 0.347 0.6630 -0.3492 0.8882 19248TIP3 H219254 7.954 4.350 0.435 -0.0704 -0.8414 -0.1753 19249TIP3 OH219255 6.771 6.669 8.189 -0.3990 0.2512 0.2865 19249TIP3 H119256 6.862 6.646 8.210 -0.2759 1.7503 1.5635 19249TIP3 H219257 6.720 6.631 8.260 -0.8226 -0.7760 -0.5445 19250TIP3 OH219258 1.251 7.875 9.514 0.5924 0.4590 0.5593 19250TIP3 H119259 1.165 7.837 9.496 0.7835 0.7600 -1.1110 19250TIP3 H219260 1.279 7.833 9.595 -1.0626 0.2528 1.0699 19251TIP3 OH219261 1.847 3.359 10.860 0.2579 0.2582 -0.0760 19251TIP3 H119262 1.935 3.378 10.894 0.1607 1.1031 -0.2604 19251TIP3 H219263 1.837 3.265 10.869 1.1502 0.1674 0.0380 19252TIP3 OH219264 6.913 0.171 10.302 -0.1511 0.3023 -0.1284 19252TIP3 H119265 6.937 0.198 10.391 0.4731 -0.3805 -0.0826 19252TIP3 H219266 6.904 0.076 10.307 -1.5094 0.3860 -0.4807 19253TIP3 OH219267 3.554 7.325 1.605 -0.4151 0.4979 0.0374 19253TIP3 H119268 3.633 7.314 1.551 -1.8899 1.3429 -2.4772 19253TIP3 H219269 3.497 7.253 1.578 -1.7942 1.8293 -0.7466 19254TIP3 OH219270 6.332 0.759 10.795 -0.2546 -0.0557 0.2869 19254TIP3 H119271 6.379 0.812 10.730 -0.9537 0.1085 -0.0952 19254TIP3 H219272 6.261 0.816 10.825 -0.1149 -0.2402 0.9861 19255TIP3 OH219273 7.399 2.503 10.386 -0.1763 -0.5387 0.3040 19255TIP3 H119274 7.416 2.485 10.478 -1.1089 -0.8660 0.4293 19255TIP3 H219275 7.304 2.496 10.378 -0.1551 0.0204 -0.5729 19256TIP3 OH219276 2.270 11.336 10.471 -0.0603 -0.0666 0.2352 19256TIP3 H119277 2.356 11.304 10.498 -0.1706 -0.4463 0.1342 19256TIP3 H219278 2.246 11.399 10.540 1.1885 1.5935 -0.7632 19257TIP3 OH219279 11.386 4.442 3.100 -0.2785 0.8375 0.1367 19257TIP3 H119280 11.435 4.362 3.118 -3.0038 -1.0705 -0.3709 19257TIP3 H219281 11.322 4.448 3.171 -0.5277 2.2634 -0.1655 19258TIP3 OH219282 6.143 3.946 0.078 -0.3890 0.3210 0.8008 19258TIP3 H119283 6.174 4.002 0.006 -1.6802 1.0155 0.7412 19258TIP3 H219284 6.165 3.995 0.157 -1.4540 0.9319 0.7509 19259TIP3 OH219285 2.945 6.491 1.069 -0.5544 -0.3151 0.3898 19259TIP3 H119286 2.920 6.404 1.039 -1.5811 0.1104 -0.0476 19259TIP3 H219287 3.009 6.475 1.138 1.0695 -1.3318 -1.2688 19260TIP3 OH219288 7.699 6.218 0.329 -0.2864 0.5061 0.2725 19260TIP3 H119289 7.649 6.298 0.315 0.5002 0.9146 -0.2277 19260TIP3 H219290 7.708 6.212 0.424 -0.1488 1.1386 0.3049 19261TIP3 OH219291 1.193 1.550 2.154 0.1265 -0.5846 0.3110 19261TIP3 H119292 1.262 1.615 2.142 0.9192 -1.2427 1.1238 19261TIP3 H219293 1.144 1.552 2.073 2.4169 -1.6115 -1.2130 19262TIP3 OH219294 8.389 3.069 8.621 -0.0214 -0.0242 -0.6704 19262TIP3 H119295 8.421 3.067 8.531 1.7931 1.0193 -0.0943 19262TIP3 H219296 8.331 2.993 8.627 -0.1098 -0.1670 -2.6764 19263TIP3 OH219297 11.531 8.791 8.551 0.2931 0.3849 -0.3276 19263TIP3 H119298 11.453 8.745 8.520 0.9131 -0.5691 -0.4994 19263TIP3 H219299 11.552 8.749 8.635 1.0215 0.1689 -0.6117 19264TIP3 OH219300 4.443 0.019 10.085 -0.2634 -0.7295 -0.4079 19264TIP3 H119301 4.478 0.047 10.169 -1.8207 2.3075 -0.6539 19264TIP3 H219302 4.377 12.122 10.107 -0.0464 -0.6125 0.6253 19265TIP3 OH219303 10.808 5.353 9.260 -0.2444 -0.2100 0.7140 19265TIP3 H119304 10.756 5.301 9.321 -0.3997 -1.1371 -0.1868 19265TIP3 H219305 10.747 5.377 9.190 -0.3361 1.7184 1.3821 19266TIP3 OH219306 9.161 4.778 8.796 0.6342 -0.3654 -0.0785 19266TIP3 H119307 9.212 4.839 8.849 0.3612 0.2588 -0.5140 19266TIP3 H219308 9.160 4.817 8.708 -1.6870 0.3579 0.1821 19267TIP3 OH219309 11.778 8.786 6.554 0.7369 0.2020 -0.3301 19267TIP3 H119310 11.815 8.811 6.639 -1.1640 2.1629 0.0119 19267TIP3 H219311 11.688 8.758 6.574 0.1299 1.0629 -1.7104 19268TIP3 OH219312 4.418 11.289 2.588 -0.8311 0.5736 -0.0984 19268TIP3 H119313 4.504 11.285 2.546 -0.6331 1.5941 0.1723 19268TIP3 H219314 4.358 11.307 2.516 -0.7437 0.3948 -0.2168 19269TIP3 OH219315 3.820 9.381 1.143 -0.2850 0.7044 -0.1565 19269TIP3 H119316 3.835 9.288 1.123 2.6040 0.9213 0.6070 19269TIP3 H219317 3.823 9.386 1.238 0.5180 1.7094 -0.2238 19270TIP3 OH219318 4.418 9.145 7.769 0.2542 -0.9682 -0.2328 19270TIP3 H119319 4.501 9.114 7.733 0.4755 -0.4376 -0.1810 19270TIP3 H219320 4.382 9.068 7.814 1.8300 -0.6279 1.7684 19271TIP3 OH219321 9.342 4.102 10.693 0.1669 0.0735 -0.1994 19271TIP3 H119322 9.364 4.084 10.784 -0.7967 1.1005 0.2562 19271TIP3 H219323 9.407 4.167 10.664 1.3233 -1.2495 -0.6979 19272TIP3 OH219324 0.366 5.953 2.764 -0.2571 0.1747 -0.3270 19272TIP3 H119325 0.413 6.023 2.720 -1.3043 0.6934 -0.6373 19272TIP3 H219326 0.391 5.962 2.856 0.5144 0.2157 -0.5326 19273TIP3 OH219327 10.738 9.722 1.597 0.3135 -0.4375 -0.2188 19273TIP3 H119328 10.796 9.694 1.526 0.2253 1.2758 -1.0066 19273TIP3 H219329 10.650 9.699 1.566 0.2971 0.0778 -0.5719 19274TIP3 OH219330 3.246 6.918 0.406 0.5368 -0.1928 -0.0311 19274TIP3 H119331 3.168 6.960 0.369 0.9005 1.9530 1.4484 19274TIP3 H219332 3.218 6.829 0.426 -1.4506 0.4284 0.1460 19275TIP3 OH219333 9.694 7.997 10.635 -0.3907 0.1571 -0.8239 19275TIP3 H119334 9.734 7.919 10.672 -1.3958 -0.5214 -1.1143 19275TIP3 H219335 9.631 8.026 10.702 -2.1035 -0.9855 -1.8580 19276TIP3 OH219336 10.488 0.983 9.551 0.5364 -0.0412 -0.1802 19276TIP3 H119337 10.538 0.901 9.543 -0.1024 -0.6749 1.7556 19276TIP3 H219338 10.442 0.974 9.634 -0.3727 1.8655 -0.4444 19277TIP3 OH219339 8.059 11.519 3.610 -0.6188 0.2637 -0.3284 19277TIP3 H119340 8.140 11.568 3.602 -1.0253 0.6204 -3.5074 19277TIP3 H219341 8.002 11.574 3.663 0.5908 0.8148 0.4387 19278TIP3 OH219342 7.324 4.017 9.624 -0.4677 -0.1350 0.2453 19278TIP3 H119343 7.387 3.994 9.693 -1.8262 -2.4175 0.8483 19278TIP3 H219344 7.367 3.990 9.543 -0.3799 -1.0816 0.5904 19279TIP3 OH219345 3.189 9.066 2.463 0.5362 0.6620 -0.1084 19279TIP3 H119346 3.095 9.060 2.479 0.4951 0.7225 -0.3161 19279TIP3 H219347 3.217 9.143 2.512 0.7387 -0.1644 1.1197 19280TIP3 OH219348 4.000 8.943 3.328 -0.0701 -0.1306 -0.5767 19280TIP3 H119349 3.918 8.899 3.350 -0.7844 0.5836 -1.7356 19280TIP3 H219350 4.052 8.875 3.284 -0.4972 -0.2747 -0.8634 19281TIP3 OH219351 2.628 4.254 10.796 0.3067 0.0964 -0.1421 19281TIP3 H119352 2.713 4.239 10.837 0.5381 -1.0000 -0.9475 19281TIP3 H219353 2.636 4.214 10.709 -1.5642 -1.6056 0.3683 19282TIP3 OH219354 7.032 0.295 1.765 -0.2538 0.3017 0.1630 19282TIP3 H119355 7.063 0.293 1.674 -0.3015 2.1525 0.0737 19282TIP3 H219356 7.093 0.238 1.812 1.5900 1.6036 -0.5391 19283TIP3 OH219357 3.716 10.747 3.841 0.1193 -0.4155 -0.1922 19283TIP3 H119358 3.761 10.726 3.923 -0.4003 0.8584 0.4454 19283TIP3 H219359 3.774 10.811 3.798 0.5614 -1.3315 -1.0100 19284TIP3 OH219360 3.968 2.989 1.851 -0.3169 0.3226 -0.2630 19284TIP3 H119361 3.944 3.035 1.771 2.9687 3.0667 0.1188 19284TIP3 H219362 4.049 3.030 1.880 0.7893 -3.1810 2.3878 19285TIP3 OH219363 3.005 3.407 2.648 -0.9245 -0.2492 -0.2698 19285TIP3 H119364 2.923 3.385 2.604 -0.5357 -1.1542 -0.5580 19285TIP3 H219365 3.011 3.502 2.640 -1.5244 -0.2586 -1.0006 19286TIP3 OH219366 9.399 5.248 9.680 0.4326 0.4124 0.3249 19286TIP3 H119367 9.474 5.237 9.739 0.0728 1.6331 1.0542 19286TIP3 H219368 9.399 5.342 9.659 -1.8023 0.7562 1.6088 19287TIP3 OH219369 11.657 6.491 7.283 0.6591 0.7154 0.4419 19287TIP3 H119370 11.682 6.446 7.202 0.9537 1.2452 0.2344 19287TIP3 H219371 11.636 6.580 7.255 0.8556 0.9256 0.9617 19288TIP3 OH219372 11.029 6.262 9.866 -1.0417 -0.0657 0.3699 19288TIP3 H119373 11.001 6.212 9.943 0.3454 -3.1820 -0.9449 19288TIP3 H219374 11.092 6.325 9.899 -0.4505 -1.3452 1.8076 19289TIP3 OH219375 5.754 0.282 10.915 0.1623 0.5239 0.4667 19289TIP3 H119376 5.674 0.255 10.960 1.2584 -0.5955 1.8291 19289TIP3 H219377 5.814 0.209 10.927 1.3403 1.2559 -0.7200 19290TIP3 OH219378 11.679 8.297 9.296 -0.6639 -0.0357 -0.2517 19290TIP3 H119379 11.673 8.264 9.207 2.2045 -0.9709 -0.2164 19290TIP3 H219380 11.621 8.372 9.299 -1.5020 -0.5273 -2.6342 19291TIP3 OH219381 7.286 1.265 2.920 -0.0669 0.1468 -0.0474 19291TIP3 H119382 7.241 1.201 2.865 0.7374 0.1839 -0.7666 19291TIP3 H219383 7.258 1.350 2.885 -2.2245 0.2696 1.7744 19292TIP3 OH219384 4.243 6.753 8.717 0.5395 0.0221 0.3121 19292TIP3 H119385 4.178 6.691 8.686 -0.1786 0.6361 0.5606 19292TIP3 H219386 4.271 6.800 8.639 1.2572 -0.7509 0.0854 19293TIP3 OH219387 1.069 5.283 8.126 -0.1862 -0.2805 -0.2343 19293TIP3 H119388 1.074 5.223 8.201 -0.3074 -0.8781 -0.6938 19293TIP3 H219389 0.994 5.339 8.146 0.3806 0.2091 0.5499 19294TIP3 OH219390 9.665 7.672 8.769 -0.5135 -0.4664 0.1771 19294TIP3 H119391 9.670 7.582 8.800 2.2478 -0.5370 -0.2453 19294TIP3 H219392 9.755 7.695 8.746 -1.5094 1.5950 -2.0886 19295TIP3 OH219393 6.511 0.749 1.973 0.0810 -0.0539 -0.2536 19295TIP3 H119394 6.453 0.678 2.000 -1.6576 0.7464 -1.6363 19295TIP3 H219395 6.527 0.733 1.880 -0.8464 1.6234 -0.7493 19296TIP3 OH219396 8.507 3.599 0.821 0.6472 -0.4397 -0.1359 19296TIP3 H119397 8.460 3.574 0.901 -0.1718 2.0250 0.2332 19296TIP3 H219398 8.578 3.656 0.851 1.4464 -0.9209 -1.0433 19297TIP3 OH219399 6.042 1.808 3.349 -0.6238 -0.0839 0.1749 19297TIP3 H119400 6.077 1.746 3.285 1.0487 0.8907 0.0968 19297TIP3 H219401 6.002 1.753 3.416 -0.9273 -1.1731 -0.8713 19298TIP3 OH219402 3.343 4.042 10.532 -0.6120 0.2319 0.5041 19298TIP3 H119403 3.366 3.949 10.533 -0.9054 0.1511 -0.0880 19298TIP3 H219404 3.359 4.071 10.622 1.9182 0.2162 0.1533 19299TIP3 OH219405 0.149 1.086 0.156 0.0829 0.0166 0.3044 19299TIP3 H119406 0.161 1.092 0.061 -1.3731 1.3083 0.1449 19299TIP3 H219407 0.063 1.125 0.171 0.2668 -0.2082 2.1615 19300TIP3 OH219408 6.906 0.415 2.386 0.1151 0.3201 0.0595 19300TIP3 H119409 6.883 0.332 2.428 -0.1414 1.1681 1.6980 19300TIP3 H219410 6.982 0.395 2.332 0.3864 -0.8605 0.8433 19301TIP3 OH219411 1.648 11.688 7.076 0.1423 -0.0437 0.8125 19301TIP3 H119412 1.554 11.681 7.058 0.2367 0.3035 0.1443 19301TIP3 H219413 1.676 11.765 7.027 0.7744 -0.1376 1.0180 19302TIP3 OH219414 8.626 5.034 7.503 0.4542 0.1276 -0.8137 19302TIP3 H119415 8.567 4.980 7.557 -0.9780 0.9057 -1.5421 19302TIP3 H219416 8.697 4.975 7.479 1.2762 -0.2179 2.0660 19303TIP3 OH219417 11.300 0.144 7.908 -0.3921 0.6546 0.2273 19303TIP3 H119418 11.344 0.153 7.993 -1.2067 0.4174 0.6919 19303TIP3 H219419 11.266 0.055 7.908 -0.3903 0.6515 -0.3590 19304TIP3 OH219420 4.341 8.699 0.472 0.3334 -0.2156 0.4526 19304TIP3 H119421 4.367 8.672 0.560 -1.0008 0.6417 1.1514 19304TIP3 H219422 4.254 8.738 0.484 0.0819 -0.1761 -1.2669 19305TIP3 OH219423 4.338 4.015 9.659 -0.2740 0.3134 -0.5311 19305TIP3 H119424 4.319 3.922 9.670 -1.4899 0.5854 -0.1625 19305TIP3 H219425 4.411 4.032 9.718 -0.3593 -0.3109 -0.2382 19306TIP3 OH219426 4.704 6.223 10.437 0.6781 0.1973 0.2136 19306TIP3 H119427 4.756 6.227 10.356 -0.4627 1.3734 -0.5079 19306TIP3 H219428 4.753 6.276 10.500 0.2406 1.5579 -0.5518 19307TIP3 OH219429 11.843 9.549 1.941 0.6100 -0.7314 -0.1047 19307TIP3 H119430 11.796 9.501 2.010 0.7130 -0.8527 -0.1177 19307TIP3 H219431 11.909 9.599 1.989 -0.5434 0.6775 0.0730 19308TIP3 OH219432 1.932 9.297 3.324 -0.5700 0.6603 0.2448 19308TIP3 H119433 1.872 9.229 3.292 -0.4905 0.9069 -0.4508 19308TIP3 H219434 2.005 9.296 3.261 1.4862 -1.4069 2.4367 19309TIP3 OH219435 2.261 0.937 4.577 -0.0426 -0.0003 -0.2219 19309TIP3 H119436 2.337 0.909 4.526 -1.6803 -2.0888 -1.6605 19309TIP3 H219437 2.243 0.864 4.636 -1.4549 0.0305 -0.5641 19310TIP3 OH219438 4.683 8.205 2.622 0.4115 0.1690 -0.5207 19310TIP3 H119439 4.614 8.149 2.586 -1.1641 1.2819 0.6350 19310TIP3 H219440 4.641 8.290 2.634 2.2838 1.1646 -0.6902 19311TIP3 OH219441 10.555 9.175 9.910 -0.6354 -0.3107 0.2393 19311TIP3 H119442 10.584 9.181 10.001 0.3934 -0.8261 -0.0342 19311TIP3 H219443 10.488 9.242 9.901 -0.2998 0.1675 1.2142 19312TIP3 OH219444 6.304 5.113 10.346 0.2051 0.3091 -0.6983 19312TIP3 H119445 6.275 5.027 10.315 -1.4269 0.3778 0.4636 19312TIP3 H219446 6.256 5.176 10.292 -0.1554 0.4544 -0.2172 19313TIP3 OH219447 5.471 3.052 3.021 0.1989 -0.3737 -0.3824 19313TIP3 H119448 5.405 3.088 2.961 -0.8139 0.8985 1.3915 19313TIP3 H219449 5.549 3.041 2.967 -1.0649 -0.7158 -2.2692 19314TIP3 OH219450 7.733 1.695 0.017 -0.2004 0.5389 0.5444 19314TIP3 H119451 7.762 1.608 11.059 -0.0694 0.4236 1.0660 19314TIP3 H219452 7.803 1.754 11.056 -0.8891 0.6415 -0.9962 19315TIP3 OH219453 7.097 6.029 9.915 0.1558 0.4967 -0.2362 19315TIP3 H119454 7.130 6.079 9.840 -1.8732 -0.3508 -1.7997 19315TIP3 H219455 7.135 6.072 9.991 1.1343 2.3203 -1.6696 19316TIP3 OH219456 5.744 4.116 10.889 -0.3386 0.1752 0.0078 19316TIP3 H119457 5.811 4.049 10.898 0.9657 1.4095 -0.0062 19316TIP3 H219458 5.723 4.142 10.978 1.2583 1.6720 0.0117 19317TIP3 OH219459 1.677 6.887 9.937 -0.0753 0.0398 -0.3316 19317TIP3 H119460 1.754 6.892 9.993 0.3955 -0.1264 -0.9535 19317TIP3 H219461 1.662 6.793 9.926 1.0689 0.0246 -2.1269 19318TIP3 OH219462 6.537 6.310 10.033 -0.2176 0.1754 -0.1928 19318TIP3 H119463 6.551 6.366 9.957 -0.3300 1.1265 0.4808 19318TIP3 H219464 6.624 6.304 10.074 -0.1112 -0.5073 -0.4923 19319TIP3 OH219465 10.402 8.885 8.722 -0.2551 -0.0864 0.6768 19319TIP3 H119466 10.309 8.866 8.708 -0.6407 1.8841 0.2595 19319TIP3 H219467 10.448 8.823 8.667 -1.3163 -1.1238 0.9221 19320TIP3 OH219468 9.240 12.050 10.071 0.0065 0.3855 0.4704 19320TIP3 H119469 9.324 12.005 10.073 -0.2796 -0.3790 -1.6897 19320TIP3 H219470 9.248 12.120 10.136 2.1124 0.0080 0.6810 19321TIP3 OH219471 11.730 11.440 3.524 0.2195 -0.7895 -0.2301 19321TIP3 H119472 11.669 11.369 3.509 0.0098 -0.4161 -1.2155 19321TIP3 H219473 11.685 11.519 3.493 1.3924 -0.5881 -1.5603 19322TIP3 OH219474 7.769 2.973 3.243 -0.1387 -0.3801 0.1806 19322TIP3 H119475 7.744 2.958 3.334 -0.2948 -1.9667 -0.1031 19322TIP3 H219476 7.812 2.892 3.216 1.1934 0.5901 -0.7467 19323TIP3 OH219477 9.476 4.296 10.204 -0.4715 -0.3215 0.8235 19323TIP3 H119478 9.549 4.254 10.251 -1.9249 -1.7921 1.8714 19323TIP3 H219479 9.451 4.232 10.137 0.0645 0.7707 -0.4609 19324TIP3 OH219480 4.375 6.479 3.032 -0.0073 -0.2866 -0.4101 19324TIP3 H119481 4.302 6.452 3.088 -0.6320 -0.2954 -1.2178 19324TIP3 H219482 4.453 6.461 3.085 -0.5970 0.1121 0.6292 19325TIP3 OH219483 1.618 7.118 0.664 -0.3104 -0.0284 -0.0885 19325TIP3 H119484 1.575 7.202 0.682 1.2941 0.7825 0.1351 19325TIP3 H219485 1.658 7.093 0.748 1.2013 0.1837 -0.7149 19326TIP3 OH219486 4.761 2.187 8.408 0.3757 0.0949 -0.1511 19326TIP3 H119487 4.792 2.274 8.384 -1.1745 0.6189 -0.3614 19326TIP3 H219488 4.756 2.140 8.324 0.4017 0.0644 -0.1353 19327TIP3 OH219489 11.661 5.452 8.300 -0.6440 -0.2354 -0.3066 19327TIP3 H119490 11.604 5.519 8.263 -0.3455 0.5989 0.6971 19327TIP3 H219491 11.748 5.472 8.264 -0.3795 0.4929 0.6840 19328TIP3 OH219492 9.356 8.816 2.916 -0.0298 -0.3657 0.0944 19328TIP3 H119493 9.330 8.725 2.931 0.3640 -0.1975 2.0928 19328TIP3 H219494 9.422 8.834 2.983 0.1570 1.2938 -0.4747 19329TIP3 OH219495 7.219 2.466 1.029 -0.4890 0.0266 -0.3441 19329TIP3 H119496 7.254 2.554 1.040 -0.0671 0.1299 -2.1647 19329TIP3 H219497 7.295 2.408 1.036 -0.7642 -0.2189 0.8454 19330TIP3 OH219498 1.184 9.047 10.971 -0.4636 -0.0320 0.0892 19330TIP3 H119499 1.197 9.128 10.922 0.3707 -0.8084 -1.0394 19330TIP3 H219500 1.243 9.055 11.046 -2.1619 1.4051 1.3437 19331TIP3 OH219501 5.373 2.338 1.476 -0.3178 -0.0831 0.2097 19331TIP3 H119502 5.410 2.261 1.434 0.1383 0.8685 -1.2240 19331TIP3 H219503 5.442 2.370 1.534 -1.0120 -1.5039 1.8902 19332TIP3 OH219504 8.239 1.901 3.820 -0.7438 0.4430 0.3234 19332TIP3 H119505 8.206 1.899 3.731 -0.9989 2.2215 0.3529 19332TIP3 H219506 8.334 1.912 3.811 -1.0055 3.0885 0.2307 19333TIP3 OH219507 4.971 2.273 2.525 0.6761 0.0983 -0.4659 19333TIP3 H119508 5.039 2.292 2.460 -0.5723 0.1233 -1.8174 19333TIP3 H219509 4.895 2.246 2.473 -0.3924 0.1908 0.9840 19334TIP3 OH219510 11.095 4.021 8.922 0.5375 0.1254 -0.2488 19334TIP3 H119511 11.100 4.035 8.828 2.2661 -0.0276 -0.2172 19334TIP3 H219512 11.162 4.080 8.959 0.5125 -0.4610 0.7878 19335TIP3 OH219513 5.344 11.544 1.286 0.0669 0.0494 0.3441 19335TIP3 H119514 5.365 11.590 1.367 3.2734 3.1312 -1.8885 19335TIP3 H219515 5.261 11.582 1.257 -0.4512 -0.1517 1.5407 19336TIP3 OH219516 0.848 10.037 2.154 0.1168 0.2087 -0.6260 19336TIP3 H119517 0.825 9.976 2.223 -1.4180 -1.3918 -2.4382 19336TIP3 H219518 0.849 10.123 2.197 0.2342 -0.8163 1.5466 19337TIP3 OH219519 8.659 11.353 8.479 0.1171 0.1244 0.0509 19337TIP3 H119520 8.650 11.295 8.403 -0.0933 -1.0665 0.9571 19337TIP3 H219521 8.700 11.299 8.546 -1.4795 0.5427 1.4412 19338TIP3 OH219522 1.042 9.357 7.652 0.1312 -0.3756 0.2104 19338TIP3 H119523 1.054 9.300 7.576 0.1429 -0.5106 0.3141 19338TIP3 H219524 0.948 9.376 7.653 0.1629 -0.2042 0.0406 19339TIP3 OH219525 9.157 5.948 0.921 0.2523 0.0931 -0.0857 19339TIP3 H119526 9.236 5.972 0.968 0.1122 -0.3103 0.3681 19339TIP3 H219527 9.090 6.007 0.955 0.4915 0.8642 -0.9326 19340TIP3 OH219528 7.994 4.678 2.683 -0.2906 -0.9778 -0.0138 19340TIP3 H119529 7.968 4.588 2.660 -0.9425 -0.7343 -0.2555 19340TIP3 H219530 8.046 4.668 2.763 -2.4115 -1.3609 1.3948 19341TIP3 OH219531 0.457 8.287 1.251 0.1819 0.1545 -0.1561 19341TIP3 H119532 0.379 8.343 1.257 0.5799 0.9101 -1.5377 19341TIP3 H219533 0.517 8.337 1.196 2.2635 0.2778 2.0735 19342TIP3 OH219534 4.631 3.037 1.618 -0.6176 -0.3355 0.3512 19342TIP3 H119535 4.631 2.963 1.558 -0.2900 0.4687 -0.6767 19342TIP3 H219536 4.545 3.077 1.606 -0.2810 0.2556 -0.1451 19343TIP3 OH219537 8.637 3.012 3.699 0.8184 -0.4063 -0.2864 19343TIP3 H119538 8.622 3.074 3.770 1.6255 -0.7996 0.2394 19343TIP3 H219539 8.723 2.975 3.717 1.7414 0.5935 -2.3031 19344TIP3 OH219540 11.546 4.602 0.418 0.0375 0.1517 0.0005 19344TIP3 H119541 11.607 4.531 0.393 -0.3407 -0.3709 0.5328 19344TIP3 H219542 11.601 4.664 0.465 0.2984 0.0261 -0.1297 19345TIP3 OH219543 1.092 11.488 3.845 -0.2751 -0.1275 0.3104 19345TIP3 H119544 1.103 11.419 3.780 -2.0969 -1.7459 1.5877 19345TIP3 H219545 1.070 11.566 3.794 -1.0627 -1.2125 -1.0777 19346TIP3 OH219546 9.216 0.011 2.875 -0.1091 -0.4498 0.2580 19346TIP3 H119547 9.129 0.044 2.896 0.5354 0.0497 2.4327 19346TIP3 H219548 9.228 0.030 2.782 -1.4590 1.4793 0.4268 19347TIP3 OH219549 11.555 5.465 10.970 -0.2866 -0.5298 -0.1394 19347TIP3 H119550 11.637 5.478 11.018 -0.8795 -0.5783 0.9126 19347TIP3 H219551 11.579 5.410 10.896 1.0825 1.3858 -1.1809 19348TIP3 OH219552 2.516 5.507 0.868 0.2863 -0.0959 0.8039 19348TIP3 H119553 2.454 5.553 0.812 -1.3506 -0.2713 2.3793 19348TIP3 H219554 2.597 5.558 0.862 0.1845 -0.1082 -1.6345 19349TIP3 OH219555 9.323 3.348 2.807 -0.7525 0.0019 -0.0639 19349TIP3 H119556 9.258 3.288 2.772 -0.2451 -0.0789 -0.9161 19349TIP3 H219557 9.368 3.382 2.729 -0.9863 1.4359 0.4001 19350TIP3 OH219558 11.766 1.229 10.326 0.4453 0.3542 -0.1089 19350TIP3 H119559 11.824 1.154 10.311 0.2222 0.4199 -1.4218 19350TIP3 H219560 11.764 1.275 10.242 -2.4833 -0.3473 -0.5144 19351TIP3 OH219561 2.307 11.375 2.933 -0.3447 0.5947 -0.4076 19351TIP3 H119562 2.379 11.424 2.895 -0.5629 -0.0078 -1.6460 19351TIP3 H219563 2.263 11.437 2.991 0.4684 1.3064 -0.5419 19352TIP3 OH219564 7.349 11.286 8.243 0.0884 -0.0760 0.1820 19352TIP3 H119565 7.297 11.270 8.164 -0.6567 0.7885 0.4800 19352TIP3 H219566 7.392 11.370 8.227 2.1545 -1.1891 -0.4322 19353TIP3 OH219567 4.988 9.130 10.828 -0.4842 -0.4504 -0.1407 19353TIP3 H119568 5.077 9.095 10.827 -0.3055 -0.1448 1.6971 19353TIP3 H219569 4.940 9.074 10.767 1.0391 -0.3693 -1.4709 19354TIP3 OH219570 2.631 0.277 10.127 -0.7125 0.0061 -0.1415 19354TIP3 H119571 2.704 0.215 10.132 -0.5259 0.1450 -0.9203 19354TIP3 H219572 2.584 0.266 10.210 -0.0774 -0.4188 0.1704 19355TIP3 OH219573 4.117 5.009 0.084 -0.2949 0.3639 0.0782 19355TIP3 H119574 4.076 5.025 11.067 2.1697 1.2994 -1.0395 19355TIP3 H219575 4.210 5.001 0.064 -0.0036 -3.6307 2.1804 19356TIP3 OH219576 2.313 4.030 1.098 0.4192 -0.3486 0.0024 19356TIP3 H119577 2.270 4.086 1.034 1.9554 -0.0691 -0.8220 19356TIP3 H219578 2.303 3.942 1.063 0.7765 -0.2538 -0.3407 19357TIP3 OH219579 5.704 7.149 7.305 -0.0459 0.1219 0.5697 19357TIP3 H119580 5.723 7.242 7.320 -1.3096 0.3966 0.5835 19357TIP3 H219581 5.712 7.137 7.211 -2.4691 0.8979 0.2077 19358TIP3 OH219582 1.675 8.203 0.831 0.1162 -0.0025 0.0886 19358TIP3 H119583 1.586 8.188 0.798 -0.2024 1.2353 0.3414 19358TIP3 H219584 1.726 8.226 0.753 0.3890 -1.3767 -0.1587 19359TIP3 OH219585 1.463 7.084 9.932 0.0427 0.0203 -0.2521 19359TIP3 H119586 1.382 7.034 9.939 0.1155 0.1279 1.7441 19359TIP3 H219587 1.529 7.019 9.906 -0.6689 -0.0294 -2.0914 19360TIP3 OH219588 4.951 6.906 3.110 0.0297 -0.0709 0.3894 19360TIP3 H119589 4.873 6.960 3.097 0.0296 0.0972 1.0482 19360TIP3 H219590 4.923 6.817 3.088 -0.3773 -0.0266 0.7195 19361TIP3 OH219591 0.984 2.738 1.599 0.2685 -0.0625 -0.0386 19361TIP3 H119592 0.942 2.654 1.611 1.0686 -0.1002 3.4966 19361TIP3 H219593 0.913 2.802 1.602 -0.0341 -0.4281 0.7079 19362TIP3 OH219594 9.405 1.826 2.983 -0.3013 0.3040 0.6655 19362TIP3 H119595 9.483 1.848 3.035 -0.3985 -1.2505 1.5307 19362TIP3 H219596 9.430 1.747 2.935 -1.0901 0.2369 0.3500 19363TIP3 OH219597 8.749 5.827 7.881 -0.0854 0.2545 -0.3151 19363TIP3 H119598 8.819 5.773 7.845 1.0463 2.4069 -1.6023 19363TIP3 H219599 8.742 5.801 7.972 1.8211 -0.6307 -0.3805 19364TIP3 OH219600 6.679 11.203 8.269 0.2914 -0.2287 -0.2280 19364TIP3 H119601 6.670 11.286 8.222 -1.8547 0.1840 0.8136 19364TIP3 H219602 6.724 11.145 8.207 -0.7386 0.8462 -2.0715 19365TIP3 OH219603 0.748 3.105 10.240 -0.1475 -0.1992 0.3065 19365TIP3 H119604 0.734 3.188 10.193 -2.9644 -0.2251 0.8926 19365TIP3 H219605 0.792 3.049 10.176 -1.9391 0.4589 -1.6625 19366TIP3 OH219606 8.988 10.116 8.255 -0.3744 -0.0301 0.8177 19366TIP3 H119607 8.950 10.127 8.168 -0.0808 -1.1879 0.5192 19366TIP3 H219608 9.041 10.036 8.247 0.5003 0.4412 1.7685 19367TIP3 OH219609 3.757 6.050 9.698 0.2748 0.0325 0.5026 19367TIP3 H119610 3.822 5.991 9.736 -0.1408 -0.5187 0.3681 19367TIP3 H219611 3.681 6.043 9.756 -0.5068 -1.1092 -0.5940 19368TIP3 OH219612 11.291 10.411 1.599 0.4255 -0.4035 -0.1680 19368TIP3 H119613 11.355 10.481 1.609 0.2370 -0.0717 -1.1702 19368TIP3 H219614 11.323 10.341 1.656 0.8242 0.3451 0.5452 19369TIP3 OH219615 7.527 7.810 8.216 0.3894 0.5312 -0.2811 19369TIP3 H119616 7.437 7.839 8.231 0.5092 0.0074 1.7692 19369TIP3 H219617 7.580 7.868 8.270 1.1739 0.1524 -0.6288 19370TIP3 OH219618 11.479 10.889 10.126 0.1367 -0.0284 -0.0615 19370TIP3 H119619 11.433 10.805 10.135 0.6126 -0.3088 -0.2327 19370TIP3 H219620 11.415 10.947 10.086 0.2289 -0.6863 -1.1953 19371TIP3 OH219621 8.853 4.035 3.950 0.2996 -0.2799 0.3668 19371TIP3 H119622 8.876 4.107 3.891 1.7751 -0.2414 0.9434 19371TIP3 H219623 8.836 4.078 4.034 0.6415 -0.5576 0.5767 19372TIP3 OH219624 4.843 5.669 10.598 -0.3611 -0.4202 -0.3319 19372TIP3 H119625 4.850 5.764 10.610 0.0677 -0.3535 -1.0913 19372TIP3 H219626 4.926 5.643 10.558 0.3290 -1.4142 1.5967 19373TIP3 OH219627 2.813 6.361 2.889 0.1921 -0.1892 0.4470 19373TIP3 H119628 2.829 6.294 2.822 -1.6348 -0.4397 0.1920 19373TIP3 H219629 2.851 6.325 2.969 -1.1493 -1.8074 0.4181 19374TIP3 OH219630 1.768 7.907 9.215 0.1365 0.5200 0.0446 19374TIP3 H119631 1.832 7.976 9.232 -0.6694 1.0919 0.8270 19374TIP3 H219632 1.749 7.915 9.122 4.0370 -2.1523 -1.2494 19375TIP3 OH219633 7.150 7.950 8.908 -0.0468 0.1611 -0.0336 19375TIP3 H119634 7.238 7.967 8.942 0.6637 -0.7086 -1.3348 19375TIP3 H219635 7.138 8.013 8.837 -0.5277 0.3635 0.2233 19376TIP3 OH219636 9.517 4.661 1.502 0.1998 0.1987 -0.4249 19376TIP3 H119637 9.524 4.615 1.586 0.9736 0.0985 -0.5365 19376TIP3 H219638 9.603 4.701 1.490 -0.3546 1.3864 -0.5050 19377TIP3 OH219639 11.113 1.932 0.808 -1.0236 0.0718 0.4993 19377TIP3 H119640 11.179 1.954 0.874 -0.5755 1.6047 -0.4137 19377TIP3 H219641 11.078 2.016 0.779 -2.8080 -0.6703 0.3538 19378TIP3 OH219642 2.473 0.268 9.897 -0.1571 -0.3798 -0.3390 19378TIP3 H119643 2.508 0.248 9.984 -1.1171 -2.1748 -0.3015 19378TIP3 H219644 2.551 0.272 9.840 0.4212 0.1308 0.4675 19379TIP3 OH219645 11.333 11.604 1.724 -0.1473 0.2307 -0.2335 19379TIP3 H119646 11.255 11.596 1.778 0.2223 1.1114 0.4561 19379TIP3 H219647 11.352 11.698 1.722 1.5458 -0.0596 0.5686 19380TIP3 OH219648 12.074 3.755 8.328 0.0241 0.0028 0.2947 19380TIP3 H119649 11.982 3.761 8.356 0.5009 0.8572 1.7905 19380TIP3 H219650 12.085 3.826 8.265 0.3580 1.8981 2.3534 19381TIP3 OH219651 6.355 5.663 2.330 -0.3561 -0.4895 -0.2155 19381TIP3 H119652 6.424 5.674 2.395 -1.4582 -0.2845 0.9463 19381TIP3 H219653 6.387 5.710 2.253 -0.3804 1.9875 1.1858 19382TIP3 OH219654 7.757 0.704 10.091 0.3530 -0.8846 -0.6914 19382TIP3 H119655 7.699 0.780 10.092 1.2686 -0.1708 -1.2745 19382TIP3 H219656 7.731 0.656 10.013 3.2242 1.5972 -3.3903 19383TIP3 OH219657 6.770 9.361 7.344 -0.2736 0.2692 0.0111 19383TIP3 H119658 6.713 9.431 7.312 0.8358 0.7270 -1.0668 19383TIP3 H219659 6.753 9.358 7.438 -0.0309 2.3292 0.1758 19384TIP3 OH219660 5.290 8.608 8.698 0.1042 0.5356 0.0105 19384TIP3 H119661 5.381 8.636 8.695 0.9911 -1.8858 1.8085 19384TIP3 H219662 5.294 8.514 8.712 -2.7045 0.1308 -1.2036 19385TIP3 OH219663 8.797 6.063 8.118 -0.7804 0.2856 0.1125 19385TIP3 H119664 8.853 6.101 8.186 -2.1844 1.6870 0.5374 19385TIP3 H219665 8.805 5.968 8.131 2.4505 0.3401 -0.6612 19386TIP3 OH219666 9.733 8.338 1.520 -0.0788 -0.0691 0.0635 19386TIP3 H119667 9.658 8.390 1.493 -1.3431 -0.7849 1.9991 19386TIP3 H219668 9.709 8.248 1.501 1.7564 -0.1247 -2.4767 19387TIP3 OH219669 1.307 8.673 8.702 0.1613 0.0738 0.0700 19387TIP3 H119670 1.243 8.663 8.632 0.8269 -0.2716 -0.4951 19387TIP3 H219671 1.379 8.722 8.663 0.3881 0.1759 0.6106 19388TIP3 OH219672 6.551 10.767 7.514 -0.1777 0.2242 -0.4499 19388TIP3 H119673 6.599 10.813 7.446 0.5789 -1.9145 -1.4549 19388TIP3 H219674 6.469 10.740 7.472 0.0265 -0.5808 -0.3526 19389TIP3 OH219675 7.916 9.289 1.249 -0.5245 -0.6592 0.1852 19389TIP3 H119676 7.886 9.201 1.225 1.3481 -2.4398 3.6522 19389TIP3 H219677 7.857 9.317 1.318 -0.4345 0.3800 -0.1365 19390TIP3 OH219678 7.197 11.692 1.612 -0.1400 0.1753 0.4230 19390TIP3 H119679 7.260 11.716 1.544 -0.2324 -0.2811 0.1725 19390TIP3 H219680 7.233 11.730 1.692 1.3682 -1.5032 0.6112 19391TIP3 OH219681 5.234 10.801 2.112 -0.3093 0.4006 0.4564 19391TIP3 H119682 5.213 10.753 2.032 -0.0328 0.8587 0.1041 19391TIP3 H219683 5.251 10.732 2.177 -1.5844 0.0126 0.4206 19392TIP3 OH219684 6.939 6.321 4.414 -0.0185 0.2035 0.2191 19392TIP3 H119685 6.999 6.318 4.488 -0.4334 -1.1951 0.5328 19392TIP3 H219686 6.877 6.390 4.437 -1.4677 -1.6351 2.3049 19393TIP3 OH219687 0.027 9.747 8.238 0.0409 -0.2671 0.1780 19393TIP3 H119688 12.102 9.724 8.229 0.3808 -1.2240 -1.3701 19393TIP3 H219689 0.039 9.820 8.177 0.5587 -1.0423 -0.6830 19394TIP3 OH219690 1.108 4.962 3.280 -0.5316 -0.0514 0.8652 19394TIP3 H119691 1.163 5.034 3.308 -1.4928 2.2368 -2.4810 19394TIP3 H219692 1.026 4.973 3.329 0.1154 -0.3521 2.0578 19395TIP3 OH219693 1.756 0.881 4.213 0.2952 -0.4374 0.6948 19395TIP3 H119694 1.671 0.874 4.171 0.6482 -1.4353 0.1160 19395TIP3 H219695 1.751 0.823 4.289 0.8194 -1.3827 0.0219 19396TIP3 OH219696 6.744 9.507 8.686 -0.5765 0.1425 0.2859 19396TIP3 H119697 6.758 9.547 8.772 0.7113 0.1998 0.0705 19396TIP3 H219698 6.665 9.454 8.697 -2.2923 2.6270 0.6080 19397TIP3 OH219699 3.751 7.388 1.122 0.0084 0.3361 0.0279 19397TIP3 H119700 3.818 7.452 1.097 1.0922 0.6427 3.3008 19397TIP3 H219701 3.783 7.305 1.086 2.1978 0.4819 1.4586 19398TIP3 OH219702 8.243 4.213 0.469 0.0017 -0.6138 -0.1946 19398TIP3 H119703 8.295 4.291 0.448 -0.7909 -0.3346 -1.2126 19398TIP3 H219704 8.294 4.140 0.436 0.2264 -0.4211 -0.2752 19399TIP3 OH219705 4.561 5.445 10.528 -0.0560 -0.1838 0.2823 19399TIP3 H119706 4.492 5.414 10.469 -0.3249 0.8204 0.0632 19399TIP3 H219707 4.564 5.539 10.514 -0.9249 0.2564 2.7233 19400TIP3 OH219708 4.551 5.521 4.525 -0.4838 0.4913 -0.1354 19400TIP3 H119709 4.487 5.527 4.454 -2.4374 0.0399 1.4884 19400TIP3 H219710 4.632 5.556 4.487 -0.9044 -1.3556 -3.1208 19401TIP3 OH219711 7.595 7.680 1.992 -0.0318 -0.0450 0.1898 19401TIP3 H119712 7.587 7.590 2.024 -0.4222 -0.4729 -1.0464 19401TIP3 H219713 7.610 7.733 2.070 -1.6797 -0.9342 1.1493 19402TIP3 OH219714 8.159 2.436 11.004 -0.2952 -0.4533 -0.0516 19402TIP3 H119715 8.234 2.492 11.025 1.4471 -2.8143 0.4228 19402TIP3 H219716 8.083 2.493 11.016 1.3646 2.0121 -0.3895 19403TIP3 OH219717 7.044 11.826 10.686 0.2237 0.0966 -0.8347 19403TIP3 H119718 6.960 11.802 10.727 -1.0216 -0.1745 -3.3390 19403TIP3 H219719 7.082 11.890 10.745 -1.0209 -0.8792 1.1412 19404TIP3 OH219720 9.814 1.146 2.940 -0.3976 0.4640 -0.4500 19404TIP3 H119721 9.844 1.070 2.890 -1.2763 -0.9425 1.0523 19404TIP3 H219722 9.726 1.162 2.908 -1.6373 -1.5163 1.6595 19405TIP3 OH219723 0.335 1.427 10.875 -0.0452 -0.0615 0.0748 19405TIP3 H119724 0.342 1.521 10.891 -0.5639 -0.1149 0.6272 19405TIP3 H219725 0.260 1.399 10.927 -0.7749 -0.5297 -1.1765 19406TIP3 OH219726 7.485 0.344 2.832 -0.0601 -0.3433 0.7743 19406TIP3 H119727 7.511 0.433 2.855 1.0340 -0.1288 -1.1240 19406TIP3 H219728 7.540 0.288 2.886 0.4607 0.1403 0.7564 19407TIP3 OH219729 5.836 3.523 2.331 -0.8238 -0.2630 0.5424 19407TIP3 H119730 5.789 3.464 2.273 -2.7601 1.4880 0.1837 19407TIP3 H219731 5.792 3.512 2.416 -0.4516 -0.1596 0.7498 19408TIP3 OH219732 11.780 4.204 0.175 -0.4097 -0.3176 0.1956 19408TIP3 H119733 11.785 4.186 0.081 -1.5786 1.2098 -0.2077 19408TIP3 H219734 11.735 4.128 0.212 2.1435 -2.0694 -0.0374 19409TIP3 OH219735 0.306 11.029 2.845 -0.8065 0.5403 0.2273 19409TIP3 H119736 0.378 10.966 2.855 0.0754 1.3224 -0.8877 19409TIP3 H219737 0.254 10.993 2.773 -0.7846 0.6411 0.1607 19410TIP3 OH219738 5.618 9.754 10.101 -0.3576 0.5243 0.4126 19410TIP3 H119739 5.653 9.723 10.018 0.7086 2.8320 -0.0824 19410TIP3 H219740 5.526 9.727 10.101 0.2312 -1.6338 -0.3725 19411TIP3 OH219741 0.857 10.712 9.920 -0.4946 -0.0553 -0.1445 19411TIP3 H119742 0.876 10.644 9.855 -1.8731 -0.4706 -0.1358 19411TIP3 H219743 0.887 10.793 9.879 2.5837 -0.7542 0.4350 19412TIP3 OH219744 6.767 8.575 1.193 0.5103 0.3988 -0.2597 19412TIP3 H119745 6.710 8.643 1.158 -0.8269 -1.1057 -1.1357 19412TIP3 H219746 6.722 8.545 1.272 1.6290 1.2066 0.7228 19413TIP3 OH219747 2.133 5.538 10.272 0.7370 0.8851 -0.1546 19413TIP3 H119748 2.066 5.600 10.243 -0.6145 -0.3072 0.3154 19413TIP3 H219749 2.148 5.559 10.364 -0.2852 0.0790 0.2221 19414TIP3 OH219750 9.219 2.501 1.369 -0.0620 -0.0812 -0.0347 19414TIP3 H119751 9.191 2.547 1.448 0.0087 -2.3779 1.4284 19414TIP3 H219752 9.142 2.500 1.313 -1.0018 -0.7510 1.2027 19415TIP3 OH219753 1.472 11.595 8.910 -0.5974 -0.0027 0.0355 19415TIP3 H119754 1.453 11.587 8.816 0.0228 -2.1839 0.0260 19415TIP3 H219755 1.461 11.506 8.943 -0.7753 0.7318 2.0508 19416TIP3 OH219756 11.754 4.839 0.478 -0.3001 0.4785 -0.1180 19416TIP3 H119757 11.814 4.862 0.549 -0.8025 -0.6245 0.6698 19416TIP3 H219758 11.808 4.790 0.416 -0.6634 -1.8021 1.2865 19417TIP3 OH219759 2.982 7.323 10.009 0.1797 0.0084 0.0013 19417TIP3 H119760 2.893 7.350 10.029 -0.4902 -1.3006 -1.0909 19417TIP3 H219761 3.010 7.274 10.086 -1.0029 -1.7666 -0.6475 19418TIP3 OH219762 3.461 4.742 2.314 -0.2774 0.2956 -0.5566 19418TIP3 H119763 3.371 4.767 2.337 -0.0741 0.5045 0.0128 19418TIP3 H219764 3.513 4.820 2.334 0.0028 0.2586 -1.1140 19419TIP3 OH219765 6.971 2.592 8.949 0.2126 -0.7354 -0.2280 19419TIP3 H119766 7.035 2.520 8.951 0.3859 -0.5730 1.0805 19419TIP3 H219767 7.025 2.672 8.951 0.0409 -0.5779 2.5659 19420TIP3 OH219768 6.862 5.171 1.259 -0.0978 -0.1665 0.2047 19420TIP3 H119769 6.953 5.182 1.233 -0.0600 -0.9956 -0.0491 19420TIP3 H219770 6.844 5.246 1.316 1.0119 -0.4573 0.9748 19421TIP3 OH219771 3.849 10.507 8.962 0.1798 0.5301 0.4853 19421TIP3 H119772 3.901 10.461 8.896 1.6603 -0.2946 2.1386 19421TIP3 H219773 3.909 10.572 8.998 -0.8722 1.5419 0.4493 19422TIP3 OH219774 0.018 12.126 7.344 -0.0760 -0.3487 -0.3609 19422TIP3 H119775 12.146 0.009 7.415 -1.4716 -0.8864 -0.7427 19422TIP3 H219776 0.015 0.017 7.268 1.8911 0.4264 0.0825 19423TIP3 OH219777 8.516 8.101 10.363 -0.0673 0.4107 -0.0494 19423TIP3 H119778 8.572 8.131 10.291 0.9065 4.0238 1.9303 19423TIP3 H219779 8.578 8.074 10.431 -0.8538 0.5221 0.7229 19424TIP3 OH219780 12.010 11.449 2.402 0.0755 0.7267 -0.3301 19424TIP3 H119781 11.981 11.358 2.397 -1.2583 0.9953 1.5091 19424TIP3 H219782 11.994 11.484 2.315 0.2538 -0.6788 -0.9556 19425TIP3 OH219783 8.350 1.649 0.471 -0.3740 0.0277 -0.2854 19425TIP3 H119784 8.362 1.577 0.409 -0.8180 0.1249 -0.4841 19425TIP3 H219785 8.434 1.695 0.470 -0.9063 1.0465 -2.1188 19426TIP3 OH219786 1.204 3.548 7.498 0.1458 0.2683 -0.4707 19426TIP3 H119787 1.293 3.526 7.524 0.2479 0.5615 -0.5683 19426TIP3 H219788 1.188 3.496 7.420 0.7125 1.2024 -1.2327 19427TIP3 OH219789 4.614 1.960 1.155 0.0206 -0.1624 0.3033 19427TIP3 H119790 4.660 1.928 1.232 -1.0447 0.4638 1.2275 19427TIP3 H219791 4.525 1.926 1.164 0.0782 -0.7825 -1.0959 19428TIP3 OH219792 1.681 10.935 7.971 -0.7056 -0.7249 -0.2315 19428TIP3 H119793 1.709 10.891 7.891 -0.2275 -1.7373 0.4761 19428TIP3 H219794 1.755 10.990 7.995 -1.0968 0.0799 -0.8219 19429TIP3 OH219795 11.041 0.657 10.161 -0.5834 0.0520 -0.2645 19429TIP3 H119796 11.125 0.622 10.189 -0.7035 -1.6195 -1.7627 19429TIP3 H219797 11.037 0.745 10.198 0.2923 -1.0493 2.6950 19430TIP3 OH219798 3.427 5.010 8.896 -0.4950 -0.3455 0.6485 19430TIP3 H119799 3.339 4.974 8.908 -0.9424 1.1775 2.3489 19430TIP3 H219800 3.413 5.090 8.845 -0.3533 0.7750 2.2985 19431TIP3 OH219801 1.189 2.100 1.784 0.0472 -0.6945 0.5459 19431TIP3 H119802 1.239 2.170 1.743 0.7544 -1.5029 -0.0017 19431TIP3 H219803 1.246 2.024 1.779 -0.7967 -1.3664 0.9301 19432TIP3 OH219804 8.851 10.293 10.517 -0.9854 -0.4350 0.2568 19432TIP3 H119805 8.937 10.298 10.560 -0.9491 -1.4869 0.3279 19432TIP3 H219806 8.869 10.322 10.427 -0.5854 -0.4999 0.3107 19433TIP3 OH219807 0.860 11.209 7.988 0.2469 0.1185 -0.2830 19433TIP3 H119808 0.850 11.167 7.902 -0.1971 -0.1369 -0.1112 19433TIP3 H219809 0.946 11.250 7.985 -0.3983 1.5070 -1.4641 19434TIP3 OH219810 0.486 1.100 8.088 0.1574 0.4089 -0.1056 19434TIP3 H119811 0.524 1.012 8.089 2.0763 1.1585 -1.3041 19434TIP3 H219812 0.539 1.149 8.152 -0.0909 1.0006 -0.3465 19435TIP3 OH219813 11.451 6.723 1.812 0.4538 -0.3592 0.0132 19435TIP3 H119814 11.515 6.765 1.870 0.0915 0.1798 0.0269 19435TIP3 H219815 11.504 6.685 1.742 0.7254 0.9424 -0.5136 19436TIP3 OH219816 2.036 9.399 2.228 0.3671 0.0993 -0.5502 19436TIP3 H119817 2.030 9.495 2.228 1.0077 0.1608 0.7578 19436TIP3 H219818 2.105 9.380 2.291 0.7705 -1.2066 -1.3558 19437TIP3 OH219819 3.865 7.587 1.379 -0.2347 -0.3625 -0.9488 19437TIP3 H119820 3.932 7.574 1.311 -0.0035 -3.0159 -0.3317 19437TIP3 H219821 3.912 7.625 1.452 0.5487 -1.6851 -0.7245 19438TIP3 OH219822 4.895 0.136 10.376 0.8445 -0.4830 -0.6420 19438TIP3 H119823 4.915 0.193 10.450 -3.0746 -0.0676 0.3429 19438TIP3 H219824 4.954 0.165 10.307 -0.0787 4.1280 0.1424 19439TIP3 OH219825 1.697 3.604 7.437 0.0954 0.1320 -0.5895 19439TIP3 H119826 1.750 3.538 7.392 1.3510 0.6464 0.1101 19439TIP3 H219827 1.760 3.665 7.475 -1.0223 1.6481 -1.0410 19440TIP3 OH219828 11.195 8.549 7.226 -0.4685 -0.1675 0.1647 19440TIP3 H119829 11.143 8.623 7.256 -0.4661 0.2772 -0.8967 19440TIP3 H219830 11.138 8.501 7.167 0.4539 0.6242 -1.4399 19441TIP3 OH219831 7.023 5.692 1.671 -0.0577 -0.7189 0.5030 19441TIP3 H119832 6.990 5.700 1.581 0.5285 -0.2320 0.3185 19441TIP3 H219833 6.965 5.629 1.713 -0.3595 -0.9291 -0.2136 19442TIP3 OH219834 6.844 5.535 1.830 -0.3317 -0.3651 -0.1085 19442TIP3 H119835 6.765 5.577 1.863 1.4395 2.0820 1.2454 19442TIP3 H219836 6.859 5.462 1.890 -1.3888 -0.7118 -0.2386 19443TIP3 OH219837 1.469 1.572 1.973 0.5385 0.4019 0.0597 19443TIP3 H119838 1.456 1.622 2.053 -1.1543 -1.1473 0.8281 19443TIP3 H219839 1.517 1.494 2.001 1.5473 0.6829 -0.7973 19444TIP3 OH219840 5.186 4.620 10.183 0.5268 -0.4290 0.6301 19444TIP3 H119841 5.134 4.553 10.228 -1.9733 0.9472 -0.0079 19444TIP3 H219842 5.197 4.587 10.094 2.0847 -1.3786 1.1405 19445TIP3 OH219843 9.676 6.315 1.494 0.0590 0.0481 0.2633 19445TIP3 H119844 9.768 6.322 1.520 0.1189 0.3131 -0.0106 19445TIP3 H219845 9.672 6.359 1.409 -0.3453 0.1497 0.3333 19446TIP3 OH219846 10.649 10.442 8.791 0.0073 0.1946 0.0710 19446TIP3 H119847 10.737 10.437 8.754 0.8349 -0.3390 2.0013 19446TIP3 H219848 10.651 10.518 8.849 -0.3704 -0.5902 1.1463 19447TIP3 OH219849 1.625 2.758 1.242 -0.2845 -0.5123 -0.5181 19447TIP3 H119850 1.579 2.835 1.274 2.3982 0.2329 1.9309 19447TIP3 H219851 1.600 2.688 1.301 0.4037 -0.5134 -0.2241 19448TIP3 OH219852 5.150 2.258 3.399 -0.3173 -0.4745 0.3377 19448TIP3 H119853 5.245 2.253 3.387 -0.2449 -0.8650 0.9878 19448TIP3 H219854 5.116 2.286 3.314 0.6773 3.8406 1.1525 19449TIP3 OH219855 2.595 0.837 1.573 0.6187 0.4321 0.1761 19449TIP3 H119856 2.621 0.923 1.608 1.8949 -0.4140 1.4406 19449TIP3 H219857 2.607 0.777 1.647 1.9035 -1.2019 -1.2800 19450TIP3 OH219858 10.948 3.327 3.006 -0.5672 0.1314 -0.2440 19450TIP3 H119859 10.937 3.236 3.032 1.7210 -0.0476 0.3437 19450TIP3 H219860 10.876 3.344 2.945 -1.3158 -1.9019 0.0070 19451TIP3 OH219861 2.265 8.431 1.927 0.0503 -0.0794 0.4215 19451TIP3 H119862 2.320 8.493 1.881 -1.6742 1.7240 0.6737 19451TIP3 H219863 2.202 8.400 1.861 -0.8535 0.6060 0.9407 19452TIP3 OH219864 1.548 3.212 0.122 0.1355 0.1807 -0.3028 19452TIP3 H119865 1.511 3.225 0.035 2.3416 -2.8495 -1.8895 19452TIP3 H219866 1.641 3.234 0.112 0.5976 -0.9955 1.0588 19453TIP3 OH219867 12.108 2.801 7.287 0.1846 0.3220 0.7511 19453TIP3 H119868 12.142 2.769 7.203 0.3535 0.6623 0.6880 19453TIP3 H219869 12.025 2.843 7.264 -0.4800 -0.8395 0.9578 19454TIP3 OH219870 10.920 7.294 7.824 0.3560 0.0606 0.3223 19454TIP3 H119871 10.999 7.327 7.867 -0.8861 3.0913 0.5731 19454TIP3 H219872 10.854 7.292 7.892 -0.3790 0.0213 -0.3725 19455TIP3 OH219873 3.885 7.038 3.088 0.1342 0.5057 -0.1803 19455TIP3 H119874 3.798 7.056 3.125 0.2459 0.7805 -0.0472 19455TIP3 H219875 3.886 7.086 3.005 0.3383 0.9167 0.0540 19456TIP3 OH219876 7.248 3.704 9.628 -0.5299 -0.1898 0.1727 19456TIP3 H119877 7.254 3.660 9.544 -0.0297 -2.1694 1.1834 19456TIP3 H219878 7.179 3.770 9.616 -0.2125 -0.1733 -1.8601 19457TIP3 OH219879 1.429 9.656 0.667 0.0498 0.3397 0.1515 19457TIP3 H119880 1.446 9.681 0.758 0.1470 -1.7424 0.7585 19457TIP3 H219881 1.513 9.668 0.623 -0.0970 1.7434 0.2121 19458TIP3 OH219882 0.047 0.524 8.695 0.1040 0.1043 0.1701 19458TIP3 H119883 0.071 0.446 8.745 0.9868 -1.0414 -1.9140 19458TIP3 H219884 0.017 0.586 8.761 2.5848 -0.7796 2.3005 19459TIP3 OH219885 10.266 9.766 2.596 -0.3666 -0.7738 -0.1257 19459TIP3 H119886 10.256 9.683 2.644 0.1891 -0.0936 1.2190 19459TIP3 H219887 10.296 9.740 2.509 -0.5073 -2.0024 0.1711 19460TIP3 OH219888 8.263 5.904 10.892 -0.3687 0.4498 -0.1570 19460TIP3 H119889 8.327 5.869 10.830 0.4074 1.6146 -0.0503 19460TIP3 H219890 8.231 5.984 10.849 0.4094 1.4409 1.0429 19461TIP3 OH219891 9.942 3.830 9.438 0.0210 0.3603 -0.1188 19461TIP3 H119892 10.030 3.826 9.475 0.1350 0.3519 -0.3930 19461TIP3 H219893 9.887 3.861 9.510 0.1548 -0.1675 0.2199 19462TIP3 OH219894 8.800 8.374 8.523 -0.3883 -0.3242 -0.1744 19462TIP3 H119895 8.855 8.392 8.599 0.8451 -1.8141 -0.6615 19462TIP3 H219896 8.752 8.295 8.546 1.0694 -1.6394 -1.4311 19463TIP3 OH219897 7.088 9.320 0.109 0.6409 0.1109 0.1053 19463TIP3 H119898 7.011 9.367 0.139 0.1166 -1.1686 0.8510 19463TIP3 H219899 7.108 9.357 0.023 -0.3401 0.9743 0.2403 19464TIP3 OH219900 3.820 11.821 0.842 -0.0977 0.2756 -0.1723 19464TIP3 H119901 3.725 11.830 0.838 -0.2720 -1.1843 0.4058 19464TIP3 H219902 3.840 11.745 0.787 0.5312 -0.5755 1.1723 19465TIP3 OH219903 3.653 5.801 9.881 0.0841 -0.9925 0.1557 19465TIP3 H119904 3.742 5.835 9.885 -0.2915 -0.0482 0.7121 19465TIP3 H219905 3.611 5.833 9.961 -1.4388 0.5570 -1.1824 19466TIP3 OH219906 12.033 6.354 2.938 0.5077 -0.7754 0.3798 19466TIP3 H119907 12.112 6.405 2.918 1.4544 -1.9797 0.9086 19466TIP3 H219908 12.011 6.378 3.028 -1.7234 2.0305 -0.7621 19467TIP3 OH219909 8.828 10.718 3.225 0.2832 -0.1094 -0.1719 19467TIP3 H119910 8.859 10.632 3.253 0.4763 -0.7064 -2.1304 19467TIP3 H219911 8.737 10.721 3.253 -0.2108 -1.6369 -1.5371 19468TIP3 OH219912 6.109 1.796 1.429 -0.0317 0.1142 0.1012 19468TIP3 H119913 6.180 1.843 1.471 -0.2917 0.0806 0.5824 19468TIP3 H219914 6.144 1.771 1.343 0.8898 -0.7591 0.7065 19469TIP3 OH219915 10.292 1.171 0.444 0.1378 0.3158 0.4828 19469TIP3 H119916 10.271 1.166 0.537 -0.1217 -1.3212 0.3690 19469TIP3 H219917 10.382 1.139 0.438 0.5701 1.5296 0.2840 19470TIP3 OH219918 11.429 6.570 1.254 0.2664 0.0893 0.3712 19470TIP3 H119919 11.371 6.497 1.275 1.9054 -1.5478 -0.5014 19470TIP3 H219920 11.428 6.574 1.158 1.2235 0.3146 0.3650 19471TIP3 OH219921 3.302 6.424 2.861 -0.2581 -0.2064 -0.0824 19471TIP3 H119922 3.236 6.359 2.884 -0.2592 0.1491 1.0009 19471TIP3 H219923 3.378 6.400 2.913 0.5020 -0.6277 -1.3448 19472TIP3 OH219924 1.528 1.237 0.421 -0.1917 -0.2923 0.1559 19472TIP3 H119925 1.538 1.181 0.498 1.2242 -0.2087 0.0525 19472TIP3 H219926 1.510 1.324 0.458 -2.3139 -0.7443 0.3172 19473TIP3 OH219927 11.451 11.339 3.018 -0.2138 -0.5966 0.2956 19473TIP3 H119928 11.486 11.311 2.933 1.4783 -0.7517 1.0122 19473TIP3 H219929 11.452 11.259 3.071 0.1626 -0.1786 0.9185 19474TIP3 OH219930 8.518 10.640 1.591 0.2182 0.4031 0.0827 19474TIP3 H119931 8.430 10.626 1.625 0.5130 -0.0632 0.6706 19474TIP3 H219932 8.537 10.563 1.538 0.0044 0.8317 -0.6197 19475TIP3 OH219933 6.301 4.001 2.812 0.0641 0.6604 -0.0248 19475TIP3 H119934 6.215 3.960 2.805 0.8083 -0.7749 -1.1707 19475TIP3 H219935 6.317 4.039 2.726 -0.0087 2.2313 0.6114 19476TIP3 OH219936 0.184 7.610 2.325 0.3520 -0.0500 -0.1696 19476TIP3 H119937 0.228 7.648 2.249 -0.1568 -1.0380 -0.9822 19476TIP3 H219938 0.238 7.636 2.399 1.0811 0.6057 -0.9045 19477TIP3 OH219939 1.453 8.206 0.138 -0.1730 0.0807 -0.5706 19477TIP3 H119940 1.398 8.284 0.136 1.3950 1.2654 0.3960 19477TIP3 H219941 1.504 8.211 0.057 -0.6241 -0.3727 -0.8871 19478TIP3 OH219942 9.749 6.116 10.493 -0.3927 -0.5818 -0.1967 19478TIP3 H119943 9.779 6.058 10.422 -0.6805 0.0725 -0.8727 19478TIP3 H219944 9.656 6.097 10.501 -0.5314 -0.0770 -0.5622 19479TIP3 OH219945 10.393 5.975 7.501 0.0556 -0.4405 0.0357 19479TIP3 H119946 10.420 5.885 7.522 1.9839 0.3394 1.1259 19479TIP3 H219947 10.410 5.984 7.407 0.7076 -0.9235 0.1038 19480TIP3 OH219948 7.855 5.084 0.045 0.1884 -0.3453 0.9960 19480TIP3 H119949 7.928 5.080 11.051 -0.5584 2.0886 -0.1775 19480TIP3 H219950 7.810 5.000 0.034 3.1597 -2.2809 2.3618 19481TIP3 OH219951 5.798 8.741 8.183 -0.1130 0.0845 0.4085 19481TIP3 H119952 5.851 8.785 8.117 0.8300 -1.3745 0.1508 19481TIP3 H219953 5.710 8.778 8.172 -0.0900 -0.4588 -1.9643 19482TIP3 OH219954 7.041 5.095 1.670 -0.5808 0.1227 -0.0479 19482TIP3 H119955 7.019 5.184 1.644 -0.1682 0.6299 1.2732 19482TIP3 H219956 7.117 5.104 1.727 -1.4389 -0.9160 1.3524 19483TIP3 OH219957 3.231 7.364 2.109 0.2129 0.4178 0.4394 19483TIP3 H119958 3.156 7.307 2.126 1.0089 -0.4233 1.2581 19483TIP3 H219959 3.264 7.335 2.023 -0.6713 1.1259 -0.1573 19484TIP3 OH219960 6.248 4.188 9.189 0.1979 0.3768 -0.1696 19484TIP3 H119961 6.286 4.133 9.258 -1.1871 0.8305 1.0090 19484TIP3 H219962 6.224 4.269 9.233 -3.1874 -0.3046 -0.5118 19485TIP3 OH219963 6.322 8.461 10.170 0.2134 -0.6050 -0.2472 19485TIP3 H119964 6.378 8.533 10.140 0.9109 -1.2051 -0.4268 19485TIP3 H219965 6.310 8.407 10.092 -1.7983 0.2322 -0.5873 19486TIP3 OH219966 6.710 1.571 7.635 0.3236 0.7902 0.4248 19486TIP3 H119967 6.684 1.484 7.664 -0.9521 1.9469 3.0265 19486TIP3 H219968 6.636 1.604 7.585 1.6789 -0.3620 -2.5866 19487TIP3 OH219969 5.751 4.845 2.455 -0.0332 0.0729 0.6006 19487TIP3 H119970 5.826 4.789 2.436 -1.8738 -2.5133 0.4679 19487TIP3 H219971 5.721 4.875 2.369 0.0586 0.0021 0.5437 19488TIP3 OH219972 5.783 7.903 8.624 -0.0961 -0.3042 0.2178 19488TIP3 H119973 5.730 7.982 8.633 0.5220 0.4541 -2.0937 19488TIP3 H219974 5.839 7.902 8.702 -1.0622 0.7596 0.9506 19489TIP3 OH219975 2.123 9.360 2.484 -0.3136 -0.1483 -0.1183 19489TIP3 H119976 2.152 9.393 2.569 -0.0029 0.2477 -0.3737 19489TIP3 H219977 2.202 9.325 2.443 -0.2997 0.4030 -0.5789 19490TIP3 OH219978 2.519 6.613 10.457 -0.1279 0.8594 -0.0218 19490TIP3 H119979 2.454 6.575 10.399 1.3635 1.7750 -2.4731 19490TIP3 H219980 2.468 6.656 10.525 -2.0403 0.5944 -1.2039 19491TIP3 OH219981 10.887 7.078 2.605 -0.1257 0.5198 -0.0315 19491TIP3 H119982 10.950 7.082 2.533 -0.1662 -0.3349 -0.1220 19491TIP3 H219983 10.872 6.985 2.619 0.2792 0.6501 1.4396 19492TIP3 OH219984 8.502 11.630 7.577 -0.2331 -0.3397 -0.9264 19492TIP3 H119985 8.536 11.675 7.654 -1.9050 1.2666 -1.0436 19492TIP3 H219986 8.550 11.668 7.504 0.1331 -0.6074 -0.8296 19493TIP3 OH219987 3.128 11.481 0.724 -0.6277 -0.1485 0.0344 19493TIP3 H119988 3.104 11.419 0.792 0.7958 -0.6495 0.1142 19493TIP3 H219989 3.117 11.433 0.642 0.8215 -0.6733 0.1140 19494TIP3 OH219990 11.211 10.667 8.698 0.0355 -0.6079 -0.2339 19494TIP3 H119991 11.159 10.676 8.778 1.2504 0.2020 0.4911 19494TIP3 H219992 11.180 10.738 8.642 -0.9589 -1.2984 -0.5943 19495TIP3 OH219993 0.099 2.504 2.459 -0.4009 0.3715 0.0216 19495TIP3 H119994 0.190 2.478 2.445 -0.2934 0.4796 0.4998 19495TIP3 H219995 0.095 2.596 2.433 -0.1397 0.6488 0.9012 19496TIP3 OH219996 11.669 9.055 2.092 -0.0294 0.5063 -0.2940 19496TIP3 H119997 11.595 9.042 2.152 -0.7395 3.1715 -0.4479 19496TIP3 H219998 11.631 9.045 2.005 -0.8057 3.7420 -0.4528 19497TIP3 OH219999 3.316 5.209 8.716 -0.6618 0.0139 -0.4987 19497TIP3 H120000 3.346 5.169 8.635 -0.4563 1.8108 -1.3737 19497TIP3 H220001 3.221 5.215 8.706 -0.7556 -0.7905 -0.1039 19498TIP3 OH220002 10.415 3.416 1.069 -0.1514 0.0137 0.7865 19498TIP3 H120003 10.375 3.403 0.983 1.9193 -1.1780 -0.0994 19498TIP3 H220004 10.499 3.458 1.050 -0.0655 0.5982 2.3283 19499TIP3 OH220005 7.041 1.429 10.679 -0.7576 0.2716 0.3580 19499TIP3 H120006 7.093 1.434 10.760 0.6779 0.3110 -0.5234 19499TIP3 H220007 7.106 1.438 10.609 -2.2261 2.9069 -0.8164 19500TIP3 OH220008 1.989 11.596 0.010 0.6813 0.8201 -0.3890 19500TIP3 H120009 1.984 11.640 10.993 1.1489 0.3671 -0.6652 19500TIP3 H220010 1.922 11.528 0.006 1.4229 0.0943 -0.8343 19501TIP3 OH220011 8.925 7.516 8.429 0.0456 0.3125 -0.5882 19501TIP3 H120012 8.846 7.568 8.416 -1.0272 -1.3984 -1.2674 19501TIP3 H220013 8.894 7.434 8.466 1.3044 -0.9756 -2.2397 19502TIP3 OH220014 6.416 6.610 0.054 -0.3553 0.1117 0.8429 19502TIP3 H120015 6.325 6.636 0.040 -0.2496 -0.6059 -1.7405 19502TIP3 H220016 6.464 6.657 11.054 0.7919 -1.5591 0.4463 19503TIP3 OH220017 7.599 1.744 1.181 0.2069 0.4671 0.1195 19503TIP3 H120018 7.627 1.772 1.268 0.1393 0.5656 0.1104 19503TIP3 H220019 7.681 1.731 1.132 0.2868 -0.5992 0.5012 19504TIP3 OH220020 9.893 7.244 2.278 -0.4307 -0.2664 0.1754 19504TIP3 H120021 9.978 7.268 2.242 -0.9571 0.4121 -0.6338 19504TIP3 H220022 9.912 7.217 2.368 0.7523 -0.9941 -0.2791 19505TIP3 OH220023 8.607 4.705 0.701 0.0786 -0.2280 -0.4508 19505TIP3 H120024 8.679 4.760 0.730 -0.6975 1.2167 -1.1471 19505TIP3 H220025 8.599 4.723 0.607 -0.5355 -1.1221 -0.5825 19506TIP3 OH220026 4.774 10.358 2.790 0.0985 -0.9678 0.7593 19506TIP3 H120027 4.791 10.316 2.874 1.2050 -2.9754 -0.3873 19506TIP3 H220028 4.819 10.302 2.726 -1.4157 0.0081 -1.2631 19507TIP3 OH220029 3.345 2.422 9.002 -0.8402 0.2562 -0.0758 19507TIP3 H120030 3.304 2.339 9.029 -0.5947 0.9208 2.6060 19507TIP3 H220031 3.273 2.473 8.965 -1.2415 -0.6971 -0.6532 19508TIP3 OH220032 9.284 2.677 1.176 -0.3623 -0.3861 -0.1086 19508TIP3 H120033 9.379 2.685 1.169 -0.4593 -0.2821 -1.5099 19508TIP3 H220034 9.270 2.617 1.249 0.7781 -0.5816 -0.0385 19509TIP3 OH220035 0.802 8.630 8.282 0.3809 0.3087 0.0869 19509TIP3 H120036 0.792 8.722 8.259 1.3883 0.5181 0.4150 19509TIP3 H220037 0.757 8.622 8.366 -1.6998 -0.0429 -0.9991 19510TIP3 OH220038 11.545 10.233 3.650 0.2580 0.1537 -0.0254 19510TIP3 H120039 11.501 10.260 3.730 0.9617 1.1974 0.0378 19510TIP3 H220040 11.479 10.186 3.600 -0.5766 0.6595 0.5877 19511TIP3 OH220041 9.237 1.833 8.083 0.3586 -0.2843 0.2127 19511TIP3 H120042 9.266 1.848 8.173 0.1217 -0.9539 0.4129 19511TIP3 H220043 9.149 1.795 8.092 -0.0789 0.5716 -0.3413 19512TIP3 OH220044 3.781 8.650 6.935 -0.4933 0.2616 0.8175 19512TIP3 H120045 3.872 8.673 6.954 -0.2239 -0.5717 0.5936 19512TIP3 H220046 3.781 8.554 6.932 -1.2729 0.2736 0.2790 19513TIP3 OH220047 4.154 5.364 1.733 -0.0915 0.0565 -0.2065 19513TIP3 H120048 4.180 5.370 1.825 1.3581 -0.2258 -0.5732 19513TIP3 H220049 4.059 5.352 1.735 0.0163 -0.6503 1.2763 19514TIP3 OH220050 4.634 5.094 8.205 -0.0400 0.0983 -0.5189 19514TIP3 H120051 4.696 5.091 8.278 0.5457 1.3091 -0.9319 19514TIP3 H220052 4.578 5.170 8.224 0.0901 0.3996 -1.2864 19515TIP3 OH220053 10.567 5.497 10.116 0.3277 0.1314 0.4648 19515TIP3 H120054 10.526 5.570 10.163 1.8520 2.0624 -0.9820 19515TIP3 H220055 10.644 5.476 10.168 0.4525 0.2943 0.3501 19516TIP3 OH220056 2.985 10.571 0.262 0.2490 0.1128 -0.4780 19516TIP3 H120057 2.911 10.553 0.321 1.8795 0.5774 1.8756 19516TIP3 H220058 2.973 10.662 0.236 0.9255 0.8055 1.4583 19517TIP3 OH220059 2.275 0.851 9.855 -0.1314 -0.4641 0.5491 19517TIP3 H120060 2.269 0.947 9.848 -0.5160 -0.3008 2.3787 19517TIP3 H220061 2.364 0.830 9.826 -0.1829 0.3919 -0.2740 19518TIP3 OH220062 4.144 1.007 3.479 -0.1300 -0.5615 0.1335 19518TIP3 H120063 4.060 0.963 3.462 0.2691 -1.2081 -0.2326 19518TIP3 H220064 4.139 1.035 3.571 -1.1162 0.2566 -0.1576 19519TIP3 OH220065 6.107 7.884 7.745 -0.1171 -0.2095 -0.4141 19519TIP3 H120066 6.092 7.903 7.653 -0.8538 2.4660 0.1679 19519TIP3 H220067 6.198 7.908 7.760 0.1396 -1.0891 -0.5253 19520TIP3 OH220068 8.095 4.036 1.513 0.8776 0.2693 0.6941 19520TIP3 H120069 8.134 4.094 1.449 -0.1622 0.2308 -0.0016 19520TIP3 H220070 8.018 4.083 1.545 -0.3057 -0.8997 -0.2938 19521TIP3 OH220071 10.754 6.396 8.105 -0.2169 0.3643 0.8364 19521TIP3 H120072 10.702 6.477 8.105 -0.7938 0.0231 -0.9353 19521TIP3 H220073 10.826 6.414 8.045 -0.2840 -0.4095 0.5211 19522TIP3 OH220074 8.997 0.579 10.541 -0.0703 0.0830 -0.2734 19522TIP3 H120075 8.960 0.594 10.629 2.4730 -2.1521 1.3145 19522TIP3 H220076 8.969 0.491 10.518 1.0563 -0.1551 -0.7681 19523TIP3 OH220077 8.334 9.823 0.362 0.3760 0.4007 -0.2636 19523TIP3 H120078 8.376 9.752 0.412 1.1897 1.1023 0.0695 19523TIP3 H220079 8.246 9.790 0.344 0.7458 -0.7172 -0.1490 19524TIP3 OH220080 5.104 1.872 9.596 0.5367 -0.1563 0.0956 19524TIP3 H120081 5.157 1.885 9.675 -0.7962 0.9026 0.8460 19524TIP3 H220082 5.075 1.781 9.603 0.2203 -0.0037 0.9819 19525TIP3 OH220083 2.601 9.067 7.983 -0.0133 -0.0827 -0.1063 19525TIP3 H120084 2.657 9.069 8.061 0.9408 -1.3493 -0.7205 19525TIP3 H220085 2.524 9.116 8.008 0.2862 -0.4275 1.6415 19526TIP3 OH220086 11.157 7.037 8.645 0.7480 -1.0262 -0.1775 19526TIP3 H120087 11.171 7.130 8.667 1.3588 -1.2386 0.3777 19526TIP3 H220088 11.200 7.026 8.560 -1.4357 -0.2462 -1.4675 19527TIP3 OH220089 0.796 2.655 1.361 0.6489 0.0256 -0.6422 19527TIP3 H120090 0.863 2.587 1.365 1.3577 0.7374 2.0848 19527TIP3 H220091 0.713 2.608 1.362 1.0856 -0.8264 -2.0152 19528TIP3 OH220092 1.415 7.675 8.435 -0.0275 -0.6021 0.5491 19528TIP3 H120093 1.446 7.585 8.425 -1.1630 -1.0624 0.9842 19528TIP3 H220094 1.342 7.683 8.373 -0.5660 -0.3081 1.1997 19529TIP3 OH220095 7.864 11.425 9.965 0.3034 0.0260 0.1476 19529TIP3 H120096 7.921 11.356 9.999 1.3746 1.5712 1.6332 19529TIP3 H220097 7.916 11.469 9.898 0.2955 0.4981 0.4474 19530TIP3 OH220098 2.286 4.492 8.798 0.4615 0.2313 -1.1015 19530TIP3 H120099 2.277 4.420 8.735 0.9260 -3.1086 2.2415 19530TIP3 H220100 2.380 4.495 8.816 0.1895 -0.0422 0.5033 19531TIP3 OH220101 3.875 7.427 3.633 -0.2838 0.1589 0.0665 19531TIP3 H120102 3.962 7.390 3.647 -0.6724 -1.5290 -1.6505 19531TIP3 H220103 3.826 7.405 3.713 0.7975 1.0829 1.0240 19532TIP3 OH220104 5.161 3.782 0.522 -0.1564 0.7205 -0.2941 19532TIP3 H120105 5.082 3.732 0.500 0.8600 -1.0402 -0.0725 19532TIP3 H220106 5.213 3.780 0.441 0.2725 0.6990 -0.0173 19533TIP3 OH220107 8.995 3.559 1.566 -0.4914 -0.0389 -0.1820 19533TIP3 H120108 9.031 3.503 1.635 -1.4514 0.0649 0.4250 19533TIP3 H220109 9.055 3.633 1.562 -0.5035 0.0245 0.6483 19534TIP3 OH220110 8.800 2.085 1.003 0.6781 -0.3092 0.7436 19534TIP3 H120111 8.764 1.997 1.014 -2.7170 0.7777 -0.3955 19534TIP3 H220112 8.843 2.083 0.918 0.1832 -0.7700 0.4974 19535TIP3 OH220113 4.590 0.165 4.148 0.0610 0.1487 -0.2400 19535TIP3 H120114 4.569 0.250 4.187 -0.3336 1.8779 -3.8823 19535TIP3 H220115 4.686 0.161 4.150 0.0679 0.4053 0.3564 19536TIP3 OH220116 9.390 8.846 0.564 -0.1502 0.0411 -0.1979 19536TIP3 H120117 9.403 8.756 0.535 1.8803 0.9786 -2.6342 19536TIP3 H220118 9.459 8.861 0.629 -0.2265 -0.0603 -0.0951 19537TIP3 OH220119 7.573 5.057 0.539 -0.1736 -0.3746 -0.5725 19537TIP3 H120120 7.632 5.025 0.471 1.2996 -1.7112 1.2180 19537TIP3 H220121 7.627 5.119 0.589 -1.2654 0.6800 -0.6502 19538TIP3 OH220122 4.479 3.372 1.345 0.1450 0.1022 -0.3595 19538TIP3 H120123 4.499 3.280 1.365 -2.0882 -0.6540 -1.3027 19538TIP3 H220124 4.421 3.399 1.416 0.2380 0.5644 -0.4605 19539TIP3 OH220125 1.804 10.082 0.841 -0.1347 0.0461 0.2755 19539TIP3 H120126 1.895 10.092 0.816 -0.1442 -1.5316 -0.5635 19539TIP3 H220127 1.754 10.114 0.765 -0.4005 2.8782 1.5095 19540TIP3 OH220128 6.807 2.539 9.186 -0.3700 0.3315 0.2125 19540TIP3 H120129 6.880 2.565 9.130 0.2471 -0.7571 0.4820 19540TIP3 H220130 6.742 2.502 9.126 0.2591 -0.7619 0.1754 19541TIP3 OH220131 9.138 3.031 3.601 -0.3199 0.0678 0.7302 19541TIP3 H120132 9.225 3.058 3.633 -0.8693 1.6363 0.9489 19541TIP3 H220133 9.089 3.112 3.592 -1.2692 -0.6473 -0.9781 19542TIP3 OH220134 10.945 0.110 2.040 -0.5999 0.0277 -0.0842 19542TIP3 H120135 11.040 0.096 2.034 -0.8011 -1.2998 -0.4067 19542TIP3 H220136 10.906 0.030 2.004 -1.8608 1.1586 -1.3405 19543TIP3 OH220137 3.084 10.637 9.552 0.3447 0.2510 -0.0118 19543TIP3 H120138 3.130 10.553 9.547 2.2369 1.2793 -1.6977 19543TIP3 H220139 3.035 10.642 9.470 -0.4794 0.4339 0.4806 19544TIP3 OH220140 6.190 3.571 10.902 -0.3191 0.3920 -0.1685 19544TIP3 H120141 6.166 3.482 10.928 0.2998 -0.3782 -2.0689 19544TIP3 H220142 6.110 3.621 10.911 -0.5633 -0.2292 1.3883 19545TIP3 OH220143 2.132 6.582 9.405 -0.5550 -0.4916 -0.2545 19545TIP3 H120144 2.053 6.588 9.459 -0.9366 -1.7231 -0.6415 19545TIP3 H220145 2.136 6.490 9.380 1.0447 -0.4546 -0.1978 19546TIP3 OH220146 11.238 1.749 2.317 0.7871 -0.7751 -0.7745 19546TIP3 H120147 11.190 1.738 2.235 2.1072 1.2653 -1.9150 19546TIP3 H220148 11.291 1.827 2.303 1.4271 -0.6423 1.8785 19547TIP3 OH220149 11.095 5.132 10.270 0.5557 -0.0009 -0.7059 19547TIP3 H120150 11.156 5.144 10.197 -0.1643 -0.2973 -1.3715 19547TIP3 H220151 11.151 5.109 10.344 1.3060 0.3480 -1.1508 19548TIP3 OH220152 1.341 7.638 10.662 0.1714 -0.3467 -0.9700 19548TIP3 H120153 1.408 7.611 10.724 1.0063 1.3665 -1.0764 19548TIP3 H220154 1.263 7.589 10.689 1.4188 -2.4098 -0.8711 19549TIP3 OH220155 2.434 6.459 2.487 -0.5258 0.0703 0.7194 19549TIP3 H120156 2.426 6.544 2.444 1.9368 0.2555 0.5029 19549TIP3 H220157 2.349 6.417 2.473 -1.0991 1.6593 -0.9453 19550TIP3 OH220158 9.592 8.422 10.782 -0.2632 0.3726 -0.4385 19550TIP3 H120159 9.602 8.421 10.687 -0.3667 -0.2201 -0.4460 19550TIP3 H220160 9.604 8.331 10.808 1.0338 0.7189 0.2594 19551TIP3 OH220161 6.887 3.386 2.242 0.3335 -0.3025 -0.2386 19551TIP3 H120162 6.809 3.333 2.263 0.4412 -0.4708 -0.2633 19551TIP3 H220163 6.854 3.475 2.235 0.4277 -0.1038 1.5027 19552TIP3 OH220164 1.355 4.893 7.796 -0.7089 -0.4987 -0.0887 19552TIP3 H120165 1.336 4.974 7.749 -1.9507 0.6006 2.1460 19552TIP3 H220166 1.441 4.908 7.835 -0.3168 -0.8467 -0.7927 19553TIP3 OH220167 8.007 11.923 1.016 -0.5404 -0.3969 -0.2562 19553TIP3 H120168 7.986 11.912 1.108 -1.6124 -0.8266 -0.5282 19553TIP3 H220169 8.050 12.008 1.010 -0.2252 -0.4905 0.6680 19554TIP3 OH220170 6.959 11.258 8.079 0.1968 -0.2343 0.0096 19554TIP3 H120171 6.992 11.245 8.168 -0.9667 0.9775 0.6561 19554TIP3 H220172 6.896 11.330 8.087 1.4018 1.1871 -2.1204 19555TIP3 OH220173 2.186 5.976 8.551 -0.3618 -0.2492 0.1146 19555TIP3 H120174 2.174 5.885 8.524 -0.7408 0.2403 -1.4200 19555TIP3 H220175 2.113 6.023 8.511 0.5997 0.9672 -0.2550 19556TIP3 OH220176 10.632 9.910 10.886 0.6500 -0.5375 0.2891 19556TIP3 H120177 10.568 9.875 10.824 -1.8719 1.5830 1.4732 19556TIP3 H220178 10.650 9.999 10.854 2.2606 -0.7404 0.5674 19557TIP3 OH220179 9.991 6.576 9.455 0.0672 0.0167 -0.1992 19557TIP3 H120180 9.987 6.669 9.431 0.8023 0.1037 0.0166 19557TIP3 H220181 9.923 6.566 9.521 -0.6409 0.1981 -0.8736 19558TIP3 OH220182 2.223 7.421 9.517 -0.1307 0.1742 -0.3671 19558TIP3 H120183 2.262 7.452 9.435 -1.1152 -1.5805 -1.5864 19558TIP3 H220184 2.166 7.492 9.545 -0.0082 0.6975 -1.3914 19559TIP3 OH220185 4.940 9.473 10.196 -0.2229 -0.1993 0.0324 19559TIP3 H120186 4.992 9.552 10.203 -0.5592 0.0221 0.0608 19559TIP3 H220187 4.994 9.413 10.144 0.6460 -0.4714 1.2133 19560TIP3 OH220188 0.674 9.147 2.415 -0.4733 0.1677 -0.4689 19560TIP3 H120189 0.738 9.202 2.370 -0.6541 -1.1732 -2.5357 19560TIP3 H220190 0.709 9.135 2.503 1.2984 0.7339 -1.0557 19561TIP3 OH220191 5.478 5.538 0.046 -0.0602 -0.1585 0.3789 19561TIP3 H120192 5.530 5.599 0.099 1.5580 -1.8602 0.8344 19561TIP3 H220193 5.520 5.540 11.028 0.5625 -1.2534 0.6404 19562TIP3 OH220194 5.895 11.887 9.635 0.6438 0.0572 -0.0125 19562TIP3 H120195 5.976 11.859 9.592 -0.0809 -1.0962 -0.6871 19562TIP3 H220196 5.907 11.861 9.727 1.4284 0.8130 0.1158 19563TIP3 OH220197 0.078 3.212 2.480 -0.3427 0.1777 -0.0462 19563TIP3 H120198 0.132 3.276 2.525 -0.1408 -0.3588 0.4826 19563TIP3 H220199 0.109 3.215 2.389 -1.0514 1.5796 -0.2716 19564TIP3 OH220200 10.547 0.574 1.866 0.0201 -0.0929 0.0263 19564TIP3 H120201 10.571 0.659 1.828 -1.1822 -0.7382 -2.3705 19564TIP3 H220202 10.621 0.517 1.846 0.5003 0.2006 0.9601 19565TIP3 OH220203 7.679 11.511 1.815 0.1850 0.4787 0.3066 19565TIP3 H120204 7.619 11.449 1.857 0.3916 -1.9680 -2.7068 19565TIP3 H220205 7.623 11.583 1.786 -0.5208 0.4074 1.4364 19566TIP3 OH220206 0.707 11.149 10.770 -0.4701 -0.2591 -0.8630 19566TIP3 H120207 0.696 11.117 10.681 -0.0364 -1.6733 -0.4369 19566TIP3 H220208 0.799 11.176 10.775 -0.8881 1.3691 -1.2868 19567TIP3 OH220209 8.097 2.814 9.404 0.3069 -0.2129 0.7391 19567TIP3 H120210 8.002 2.813 9.412 0.2482 -0.3375 0.0554 19567TIP3 H220211 8.116 2.888 9.347 0.5345 -0.9075 -0.1006 19568TIP3 OH220212 11.722 7.834 6.709 -0.5787 0.1601 0.1173 19568TIP3 H120213 11.724 7.743 6.680 0.5411 0.2399 -0.1126 19568TIP3 H220214 11.631 7.861 6.700 -0.6070 -0.4078 -1.4684 19569TIP3 OH220215 12.031 7.428 9.533 0.4935 -0.6680 -0.0497 19569TIP3 H120216 12.088 7.367 9.579 0.6678 0.8087 1.8482 19569TIP3 H220217 12.074 7.513 9.544 -0.9167 0.1389 -0.5578 19570TIP3 OH220218 9.477 4.451 10.428 -0.2177 0.1324 0.4481 19570TIP3 H120219 9.455 4.422 10.339 1.3764 -0.4648 0.2043 19570TIP3 H220220 9.402 4.504 10.456 -0.7888 0.2508 -1.2096 19571TIP3 OH220221 6.154 11.816 10.238 0.1072 0.3611 0.1338 19571TIP3 H120222 6.127 11.730 10.208 0.5067 -0.2566 1.4768 19571TIP3 H220223 6.239 11.802 10.280 -1.1222 0.8275 3.0128 19572TIP3 OH220224 1.455 2.844 10.720 -1.1854 -0.6413 -0.3723 19572TIP3 H120225 1.422 2.765 10.679 -1.7206 0.5317 -2.3637 19572TIP3 H220226 1.517 2.880 10.656 -1.4176 0.8497 0.1985 19573TIP3 OH220227 4.334 3.478 10.335 -0.2342 -0.3904 -0.0704 19573TIP3 H120228 4.258 3.420 10.330 -0.0225 -0.5800 -1.4726 19573TIP3 H220229 4.382 3.463 10.253 -0.5822 2.3216 -0.8712 19574TIP3 OH220230 6.804 10.809 2.803 -0.5263 0.0110 -0.1367 19574TIP3 H120231 6.741 10.746 2.837 -0.2362 -0.6279 -0.7412 19574TIP3 H220232 6.884 10.758 2.791 0.0515 0.7639 0.4342 19575TIP3 OH220233 0.507 10.656 2.202 0.3966 0.1485 -0.2318 19575TIP3 H120234 0.434 10.594 2.192 -0.2515 0.7789 0.5305 19575TIP3 H220235 0.531 10.678 2.112 -1.9373 1.7607 -0.5437 19576TIP3 OH220236 6.191 8.106 8.974 -0.2677 -0.0756 -0.1850 19576TIP3 H120237 6.154 8.046 8.910 -0.6554 -0.3052 0.2469 19576TIP3 H220238 6.118 8.163 8.999 -0.8443 -1.6622 1.9925 19577TIP3 OH220239 11.248 2.796 0.685 0.2117 0.1708 0.1029 19577TIP3 H120240 11.209 2.848 0.755 1.8490 1.1891 0.3106 19577TIP3 H220241 11.260 2.709 0.725 2.7111 1.1750 1.7667 19578TIP3 OH220242 7.930 10.054 9.153 0.3122 0.2383 0.0613 19578TIP3 H120243 7.907 10.036 9.244 1.5365 -0.6672 0.2199 19578TIP3 H220244 7.962 10.144 9.155 -2.7393 1.4380 -0.1247 19579TIP3 OH220245 4.079 2.081 0.288 -0.0273 -0.1920 0.0681 19579TIP3 H120246 3.984 2.086 0.297 -0.2218 0.3086 -1.7801 19579TIP3 H220247 4.097 1.987 0.285 -0.5251 -0.2915 0.0028 19580TIP3 OH220248 4.332 8.846 3.065 -0.5866 0.5108 0.4501 19580TIP3 H120249 4.301 8.870 2.978 -0.8135 0.4415 0.5118 19580TIP3 H220250 4.310 8.753 3.074 -0.3383 0.4528 0.4860 19581TIP3 OH220251 4.234 4.044 10.448 0.2257 -0.3311 0.8108 19581TIP3 H120252 4.170 4.032 10.378 0.9299 0.7589 -0.0518 19581TIP3 H220253 4.293 3.969 10.439 -1.6933 -2.1623 2.5403 19582TIP3 OH220254 11.332 3.528 1.120 -0.3473 0.0182 -0.0324 19582TIP3 H120255 11.371 3.441 1.113 -4.2779 -1.9933 0.8118 19582TIP3 H220256 11.403 3.583 1.154 2.2097 -2.8435 -0.3393 19583TIP3 OH220257 6.699 11.768 0.143 -0.1301 -0.5094 0.2269 19583TIP3 H120258 6.655 11.805 0.220 -0.0501 -1.4348 0.7290 19583TIP3 H220259 6.779 11.820 0.134 -0.4756 0.0499 0.3564 19584TIP3 OH220260 9.115 10.541 11.019 0.3828 -0.5312 -0.6969 19584TIP3 H120261 9.139 10.620 10.972 -1.3821 0.4815 0.0098 19584TIP3 H220262 9.197 10.493 11.029 1.3247 0.7378 -1.9634 19585TIP3 OH220263 6.564 3.694 0.867 -0.3111 0.2818 0.3520 19585TIP3 H120264 6.607 3.618 0.905 -0.4063 -0.0185 -0.1330 19585TIP3 H220265 6.607 3.706 0.782 -1.7266 -0.5385 -0.5264 19586TIP3 OH220266 1.952 6.264 0.884 -0.2463 -0.0150 -0.2117 19586TIP3 H120267 2.017 6.315 0.836 -1.0709 0.6224 -0.6815 19586TIP3 H220268 1.898 6.223 0.816 0.5722 -1.7811 0.1431 19587TIP3 OH220269 0.136 2.329 2.124 -0.2170 0.2437 -0.5091 19587TIP3 H120270 0.077 2.319 2.198 -0.2103 0.3799 -0.4850 19587TIP3 H220271 0.193 2.251 2.128 1.1631 1.2538 0.8736 19588TIP3 OH220272 0.353 4.659 2.531 0.3000 -0.3458 -0.2775 19588TIP3 H120273 0.296 4.736 2.523 0.2444 -0.3328 0.2182 19588TIP3 H220274 0.368 4.631 2.440 1.1114 0.8375 -0.5314 19589TIP3 OH220275 3.872 2.333 2.955 0.1412 -0.0945 0.0086 19589TIP3 H120276 3.801 2.394 2.972 -2.1129 -2.9469 1.8130 19589TIP3 H220277 3.951 2.378 2.986 -1.2321 2.1771 0.4032 19590TIP3 OH220278 4.168 5.576 3.389 0.3614 0.0995 0.6314 19590TIP3 H120279 4.241 5.579 3.451 -0.8787 0.0734 2.1600 19590TIP3 H220280 4.164 5.664 3.353 1.1204 0.1117 0.5664 19591TIP3 OH220281 11.222 6.408 10.543 0.5269 0.0341 -0.3428 19591TIP3 H120282 11.229 6.380 10.634 1.1187 0.1522 -0.3484 19591TIP3 H220283 11.313 6.415 10.513 0.3310 -1.4591 -1.3866 19592TIP3 OH220284 5.219 8.437 3.870 0.3474 -0.6634 -0.5111 19592TIP3 H120285 5.135 8.482 3.881 0.7133 -0.2422 0.7244 19592TIP3 H220286 5.267 8.493 3.808 -0.1093 -0.6855 -0.8994 19593TIP3 OH220287 5.357 9.710 1.543 -0.1600 -0.3984 -0.0570 19593TIP3 H120288 5.423 9.759 1.592 -0.5059 0.0505 -0.0211 19593TIP3 H220289 5.327 9.772 1.477 -0.0302 -0.8455 -0.5335 19594TIP3 OH220290 3.722 7.149 10.139 -0.1955 0.0015 0.6416 19594TIP3 H120291 3.816 7.132 10.128 -0.0753 0.3219 1.1499 19594TIP3 H220292 3.713 7.243 10.126 -0.4539 -0.0307 0.5841 19595TIP3 OH220293 2.595 1.005 10.593 -0.3191 -0.5299 0.1170 19595TIP3 H120294 2.572 1.065 10.522 1.0938 0.6712 0.6161 19595TIP3 H220295 2.567 0.919 10.562 0.2676 -0.0424 -1.8944 19596TIP3 OH220296 12.072 5.680 0.429 -0.3184 0.1446 -0.3042 19596TIP3 H120297 12.027 5.598 0.450 -0.3668 0.1097 -0.5395 19596TIP3 H220298 12.159 5.671 0.468 -0.5036 0.2000 0.1270 19597TIP3 OH220299 7.465 9.698 9.087 0.4618 -0.1290 -0.0205 19597TIP3 H120300 7.373 9.725 9.089 -0.3019 -2.5322 0.9619 19597TIP3 H220301 7.505 9.741 9.162 -0.1463 0.0551 0.2011 19598TIP3 OH220302 8.948 9.741 1.745 0.1402 -0.8666 0.2115 19598TIP3 H120303 9.009 9.720 1.816 1.4273 -0.6191 -0.7713 19598TIP3 H220304 8.977 9.826 1.713 0.0691 -1.3105 -1.0829 19599TIP3 OH220305 9.160 10.887 9.695 0.0062 -0.0813 -0.0738 19599TIP3 H120306 9.219 10.957 9.667 -0.3823 0.7113 1.0036 19599TIP3 H220307 9.216 10.810 9.703 0.6903 0.4076 -0.0776 19600TIP3 OH220308 0.933 3.090 10.808 0.6016 0.3983 -0.0975 19600TIP3 H120309 0.850 3.109 10.765 0.9831 2.1372 -0.1394 19600TIP3 H220310 0.937 3.151 10.881 1.2448 -0.5998 0.7366 19601TIP3 OH220311 11.979 8.358 0.804 0.0301 -0.6261 0.9910 19601TIP3 H120312 11.979 8.450 0.781 0.3456 -0.9138 -0.2173 19601TIP3 H220313 12.066 8.342 0.842 -0.2930 -0.2774 1.9136 19602TIP3 OH220314 2.996 1.517 9.118 -0.1861 0.2575 0.5854 19602TIP3 H120315 2.999 1.472 9.034 0.3673 -1.1121 1.3058 19602TIP3 H220316 3.067 1.477 9.169 0.1158 1.7310 1.3812 19603TIP3 OH220317 10.603 10.527 9.917 -0.0562 -0.1031 0.0449 19603TIP3 H120318 10.668 10.587 9.880 -0.7070 -0.2776 -1.4298 19603TIP3 H220319 10.519 10.564 9.892 -0.6213 0.5066 2.5453 19604TIP3 OH220320 5.130 9.751 9.764 0.3034 0.0586 0.1722 19604TIP3 H120321 5.217 9.792 9.760 0.4893 -0.0866 1.8241 19604TIP3 H220322 5.114 9.739 9.858 -1.4557 -0.0466 -0.1127 19605TIP3 OH220323 0.384 4.545 9.205 -0.1313 0.7578 0.3901 19605TIP3 H120324 0.352 4.604 9.136 -0.5561 -0.9060 -0.8792 19605TIP3 H220325 0.308 4.493 9.230 0.7837 -0.9818 -0.3155 19606TIP3 OH220326 10.803 11.915 8.721 -0.2789 -0.1028 -0.6023 19606TIP3 H120327 10.756 11.984 8.769 2.4565 1.6298 -0.1945 19606TIP3 H220328 10.812 11.844 8.784 -1.8636 -0.2771 -0.5437 19607TIP3 OH220329 0.899 9.415 3.198 0.7960 0.4248 0.3429 19607TIP3 H120330 0.813 9.413 3.240 1.0074 1.7524 0.9023 19607TIP3 H220331 0.947 9.343 3.238 -0.9199 -2.2933 -2.0806 19608TIP3 OH220332 4.199 8.883 2.831 -0.5614 0.0217 0.2802 19608TIP3 H120333 4.255 8.847 2.762 -1.5998 -0.0433 -0.5448 19608TIP3 H220334 4.122 8.915 2.785 -1.2788 -0.0346 1.4138 19609TIP3 OH220335 9.123 2.688 2.014 0.3717 0.7671 0.4291 19609TIP3 H120336 9.200 2.639 1.985 0.7418 1.2455 0.5890 19609TIP3 H220337 9.155 2.777 2.027 -0.2321 0.9909 0.4107 19610TIP3 OH220338 3.837 8.284 1.030 0.7323 0.0375 0.0439 19610TIP3 H120339 3.885 8.211 0.991 0.8363 -0.5309 1.1835 19610TIP3 H220340 3.856 8.359 0.973 -0.3789 -1.0626 -1.8728 19611TIP3 OH220341 11.261 2.901 2.326 0.2052 0.0673 0.2799 19611TIP3 H120342 11.257 2.809 2.354 -1.2630 -0.6757 -2.0873 19611TIP3 H220343 11.333 2.938 2.377 -0.1280 -1.9720 2.4232 19612TIP3 OH220344 1.392 0.040 10.747 0.4637 -0.5412 -0.4417 19612TIP3 H120345 1.455 0.098 10.790 -0.9572 1.1932 -0.5623 19612TIP3 H220346 1.324 0.026 10.813 -1.3069 1.4342 -1.7196 19613TIP3 OH220347 11.556 3.672 2.255 0.5784 -0.6194 0.0282 19613TIP3 H120348 11.542 3.664 2.349 -0.5002 -1.3117 -0.1632 19613TIP3 H220349 11.469 3.658 2.217 0.6922 1.1478 -1.0090 19614TIP3 OH220350 0.127 8.364 1.489 0.8444 0.0226 -0.1625 19614TIP3 H120351 0.094 8.274 1.481 0.1766 0.2775 -0.3466 19614TIP3 H220352 0.064 8.407 1.547 0.0975 0.8743 -1.5485 19615TIP3 OH220353 4.261 2.582 1.234 -0.0932 -0.5723 0.1295 19615TIP3 H120354 4.242 2.517 1.301 -0.5901 -0.0173 0.5372 19615TIP3 H220355 4.274 2.532 1.154 -1.4176 -1.1008 0.2349 19616TIP3 OH220356 11.269 2.518 10.091 -0.2333 0.3940 -0.0937 19616TIP3 H120357 11.198 2.519 10.155 -0.6343 1.5120 -0.5295 19616TIP3 H220358 11.309 2.605 10.100 -0.1967 0.5054 -1.2417 19617TIP3 OH220359 2.382 11.628 8.380 0.0639 0.7425 0.3964 19617TIP3 H120360 2.355 11.687 8.310 0.1743 1.3370 0.8540 19617TIP3 H220361 2.444 11.679 8.433 -0.1059 0.3394 0.9929 19618TIP3 OH220362 9.696 3.307 0.670 0.1211 0.3650 0.2595 19618TIP3 H120363 9.709 3.309 0.575 -0.1589 -2.2385 0.0892 19618TIP3 H220364 9.727 3.392 0.700 3.7987 -0.0476 -1.7368 19619TIP3 OH220365 11.920 7.274 8.149 0.1726 0.0165 0.4085 19619TIP3 H120366 11.863 7.211 8.193 -1.8046 1.9200 0.7071 19619TIP3 H220367 11.993 7.221 8.117 -2.1580 -2.7718 -0.8116 19620TIP3 OH220368 6.266 7.635 0.667 0.3577 0.0770 -0.2276 19620TIP3 H120369 6.206 7.662 0.598 -1.1278 -1.6512 0.3310 19620TIP3 H220370 6.217 7.646 0.749 0.8191 -1.2220 0.2597 19621TIP3 OH220371 5.434 2.517 3.339 -0.8385 -0.2950 0.1112 19621TIP3 H120372 5.435 2.427 3.305 -0.0743 -0.6232 0.9685 19621TIP3 H220373 5.505 2.561 3.292 -1.6408 0.0705 -0.8014 19622TIP3 OH220374 3.811 0.915 2.464 0.2259 -0.1588 0.3304 19622TIP3 H120375 3.795 0.858 2.389 1.0989 -1.0976 0.8350 19622TIP3 H220376 3.902 0.943 2.454 0.8165 -1.4290 1.7403 19623TIP3 OH220377 5.607 6.490 8.440 -0.1409 0.3382 0.8371 19623TIP3 H120378 5.611 6.565 8.500 2.3517 0.6427 0.3884 19623TIP3 H220379 5.694 6.451 8.444 -0.3853 -0.5972 -1.4001 19624TIP3 OH220380 4.704 2.635 7.496 -0.0566 0.0113 0.6386 19624TIP3 H120381 4.664 2.722 7.499 0.7302 0.3866 0.4881 19624TIP3 H220382 4.791 2.647 7.534 1.2898 -0.0047 -2.1578 19625TIP3 OH220383 11.570 6.047 3.920 -0.2136 -0.4193 0.2040 19625TIP3 H120384 11.503 5.983 3.942 -0.8396 0.5237 1.1880 19625TIP3 H220385 11.529 6.105 3.857 -0.0305 -0.3324 0.1634 19626TIP3 OH220386 5.783 11.545 10.572 -0.5842 0.1503 -0.4051 19626TIP3 H120387 5.740 11.594 10.643 -0.9255 -2.7099 1.5241 19626TIP3 H220388 5.723 11.474 10.553 0.7034 -0.6124 -1.7885 19627TIP3 OH220389 7.383 3.606 11.055 0.0335 -0.1882 0.2584 19627TIP3 H120390 7.289 3.623 0.001 0.3510 1.2016 0.8445 19627TIP3 H220391 7.424 3.631 0.069 1.1856 1.5585 -0.7876 19628TIP3 OH220392 9.858 11.762 10.165 0.2589 -0.6149 0.4288 19628TIP3 H120393 9.847 11.787 10.074 1.0585 0.1596 0.5372 19628TIP3 H220394 9.779 11.711 10.186 0.2696 -1.1542 -0.8006 19629TIP3 OH220395 2.632 7.164 0.668 -0.1820 -0.1603 0.0172 19629TIP3 H120396 2.689 7.165 0.744 0.4383 0.7394 -0.4371 19629TIP3 H220397 2.675 7.223 0.605 -1.3911 0.2097 -0.4911 19630TIP3 OH220398 12.038 6.573 1.380 0.2171 0.4798 0.6537 19630TIP3 H120399 11.969 6.637 1.397 0.2470 0.4724 0.8050 19630TIP3 H220400 12.061 6.539 1.467 1.2828 1.3860 0.7373 19631TIP3 OH220401 5.573 9.548 2.702 0.2787 -0.5898 -0.5326 19631TIP3 H120402 5.590 9.623 2.760 2.0270 -1.2392 -0.1590 19631TIP3 H220403 5.577 9.585 2.614 0.2380 -0.0804 -0.3243 19632TIP3 OH220404 11.748 6.138 3.394 0.1600 0.2513 0.5576 19632TIP3 H120405 11.779 6.153 3.305 -0.5150 0.6310 0.3721 19632TIP3 H220406 11.737 6.044 3.401 -1.3423 0.3306 -0.3249 19633TIP3 OH220407 2.818 10.033 10.744 0.1906 0.2791 -0.1172 19633TIP3 H120408 2.856 9.945 10.751 -0.3749 0.0209 -0.2283 19633TIP3 H220409 2.774 10.033 10.659 1.8893 1.3552 -1.0519 19634TIP3 OH220410 10.087 9.039 8.847 -0.4263 -0.3707 -0.1709 19634TIP3 H120411 10.171 9.013 8.884 -0.5888 -1.3636 -0.4901 19634TIP3 H220412 10.110 9.092 8.770 -0.0306 -2.9906 -1.9604 19635TIP3 OH220413 8.069 2.822 8.918 -0.3691 0.2125 -0.0454 19635TIP3 H120414 8.053 2.898 8.863 -3.6928 -1.4062 -1.5467 19635TIP3 H220415 7.998 2.822 8.981 0.4727 -0.8227 0.9564 19636TIP3 OH220416 1.562 2.444 7.921 0.1228 0.7717 0.0874 19636TIP3 H120417 1.481 2.394 7.934 -0.1685 1.5950 1.6364 19636TIP3 H220418 1.611 2.392 7.857 -1.2937 -0.1307 -0.3376 19637TIP3 OH220419 1.959 1.929 8.464 -0.0291 0.1820 -0.9895 19637TIP3 H120420 1.890 1.876 8.504 -0.5417 0.0173 -2.0583 19637TIP3 H220421 1.977 1.998 8.528 0.3062 -0.9953 0.2128 19638TIP3 OH220422 8.001 8.135 0.685 -0.0544 -0.6438 -0.1183 19638TIP3 H120423 8.085 8.169 0.714 -0.8959 -0.4172 2.2634 19638TIP3 H220424 8.005 8.139 0.589 2.1599 0.4587 -0.0341 19639TIP3 OH220425 6.363 2.424 8.764 -0.2958 0.1173 -0.1095 19639TIP3 H120426 6.390 2.436 8.673 2.5076 2.1748 0.8501 19639TIP3 H220427 6.444 2.403 8.810 -1.5909 -0.5580 1.9832 19640TIP3 OH220428 7.903 3.119 10.530 0.5460 0.1392 -0.3083 19640TIP3 H120429 7.833 3.097 10.468 -0.0584 0.9148 0.0839 19640TIP3 H220430 7.983 3.114 10.478 0.0664 0.5562 -1.1082 19641TIP3 OH220431 10.109 3.925 9.974 0.4562 0.4360 0.8240 19641TIP3 H120432 10.101 3.852 10.035 -0.0444 0.7544 1.1400 19641TIP3 H220433 10.019 3.948 9.951 0.6324 0.1883 -0.2007 19642TIP3 OH220434 11.317 5.350 0.715 -0.4071 -0.0543 -0.8479 19642TIP3 H120435 11.226 5.322 0.705 -0.2352 -1.6676 1.3971 19642TIP3 H220436 11.311 5.426 0.774 -0.3169 -0.0846 -0.8004 19643TIP3 OH220437 12.054 2.936 1.287 0.2636 -0.4562 0.0410 19643TIP3 H120438 12.080 3.022 1.254 1.7696 -0.0409 2.1429 19643TIP3 H220439 11.959 2.935 1.278 0.2799 1.1338 -0.6720 19644TIP3 OH220440 2.018 0.817 8.872 -0.5001 -0.2585 0.0304 19644TIP3 H120441 1.951 0.796 8.937 -0.1270 -0.9199 0.2227 19644TIP3 H220442 2.049 0.731 8.842 1.0260 0.0043 0.7583 19645TIP3 OH220443 11.736 11.031 8.264 0.3002 0.1595 0.4962 19645TIP3 H120444 11.820 11.042 8.310 2.0981 -2.6936 -1.7459 19645TIP3 H220445 11.739 11.096 8.194 -1.2286 2.6363 2.5176 19646TIP3 OH220446 5.989 11.800 8.807 -0.5723 0.8284 0.1735 19646TIP3 H120447 6.067 11.745 8.797 -1.8848 -1.6529 2.2111 19646TIP3 H220448 5.921 11.752 8.761 -1.7049 0.8209 1.7725 19647TIP3 OH220449 8.550 10.449 1.826 -0.4999 -0.2549 -0.0517 19647TIP3 H120450 8.613 10.390 1.784 0.1096 0.7807 -0.6395 19647TIP3 H220451 8.472 10.443 1.770 0.3945 1.3123 -1.5810 19648TIP3 OH220452 10.633 4.357 11.005 0.0798 -0.1536 -0.4477 19648TIP3 H120453 10.577 4.367 10.928 -0.1767 2.2646 -0.0505 19648TIP3 H220454 10.578 4.313 0.001 -0.6289 0.1898 -0.7980 19649TIP3 OH220455 2.329 11.830 10.146 -0.2464 0.1536 0.3890 19649TIP3 H120456 2.252 11.821 10.203 -0.3989 0.2752 0.2006 19649TIP3 H220457 2.378 11.749 10.161 -0.8581 -0.3245 -0.1519 19650TIP3 OH220458 4.859 6.455 0.179 0.1783 -0.1320 -0.2596 19650TIP3 H120459 4.830 6.419 0.095 -1.4886 0.0953 0.1820 19650TIP3 H220460 4.877 6.547 0.160 2.8760 -0.7179 -1.0218 19651TIP3 OH220461 7.047 6.380 4.165 -0.0037 -0.8456 0.1815 19651TIP3 H120462 7.005 6.335 4.239 0.5794 -0.5751 0.6905 19651TIP3 H220463 7.101 6.447 4.207 1.6014 -1.7301 -0.3964 19652TIP3 OH220464 0.789 9.642 8.761 0.1157 -0.4211 -0.1290 19652TIP3 H120465 0.766 9.597 8.679 -1.6440 1.1719 -0.5895 19652TIP3 H220466 0.808 9.731 8.734 2.9277 -0.6456 0.8323 19653TIP3 OH220467 5.273 4.795 3.273 -0.3787 -0.3283 -0.8472 19653TIP3 H120468 5.313 4.804 3.360 -1.6886 -1.4034 -0.1018 19653TIP3 H220469 5.232 4.880 3.257 -2.7897 -1.0154 1.0165 19654TIP3 OH220470 1.144 4.226 1.326 0.4396 0.0166 -1.1721 19654TIP3 H120471 1.077 4.262 1.269 -0.7786 0.7537 0.6339 19654TIP3 H220472 1.129 4.131 1.324 -0.9313 0.1937 -0.5221 19655TIP3 OH220473 2.221 5.381 3.173 0.1609 0.3472 -0.2354 19655TIP3 H120474 2.177 5.450 3.224 1.3531 1.9623 -1.3056 19655TIP3 H220475 2.304 5.420 3.147 0.6049 -1.2977 -1.4194 19656TIP3 OH220476 6.433 8.148 3.395 0.1515 -0.2198 0.0418 19656TIP3 H120477 6.349 8.105 3.412 -0.2833 0.8093 0.5541 19656TIP3 H220478 6.498 8.083 3.421 -0.4134 -1.8022 -2.2051 19657TIP3 OH220479 6.564 8.586 0.507 0.1686 -0.3486 0.0519 19657TIP3 H120480 6.639 8.608 0.562 -0.3217 2.7600 -0.3520 19657TIP3 H220481 6.586 8.502 0.468 2.5245 -0.4634 1.4641 19658TIP3 OH220482 11.869 9.569 9.247 0.9525 0.1144 0.1340 19658TIP3 H120483 11.839 9.660 9.240 0.6604 0.0259 0.2278 19658TIP3 H220484 11.947 9.565 9.191 0.5268 0.2261 -0.4756 19659TIP3 OH220485 6.458 8.187 7.685 -0.4131 0.3781 -0.3340 19659TIP3 H120486 6.491 8.226 7.604 -1.1012 -0.3021 -0.9714 19659TIP3 H220487 6.501 8.235 7.755 0.2703 0.9248 -1.1078 19660TIP3 OH220488 8.826 9.281 1.809 -0.1745 0.7893 -0.1764 19660TIP3 H120489 8.763 9.304 1.877 -1.0651 -1.0388 -0.3351 19660TIP3 H220490 8.893 9.230 1.854 -0.7652 -0.4253 -0.6348 19661TIP3 OH220491 8.706 9.917 2.423 -0.3458 -0.3664 0.1936 19661TIP3 H120492 8.675 10.007 2.426 -1.5455 -0.6881 -1.4213 19661TIP3 H220493 8.676 9.878 2.505 1.0797 0.9317 1.3906 19662TIP3 OH220494 12.054 8.882 8.373 -0.0963 -0.1288 -0.2098 19662TIP3 H120495 12.129 8.833 8.340 0.4349 1.4358 -1.4828 19662TIP3 H220496 11.988 8.815 8.392 0.7247 -1.3657 -1.4787 19663TIP3 OH220497 5.661 2.436 1.626 0.5826 0.1916 -0.3805 19663TIP3 H120498 5.675 2.519 1.581 0.5929 0.5950 0.3478 19663TIP3 H220499 5.748 2.397 1.631 0.5954 0.1872 -0.6246 19664TIP3 OH220500 10.356 10.540 9.824 0.0115 0.6622 0.6790 19664TIP3 H120501 10.329 10.539 9.732 -0.2839 -0.8721 0.7503 19664TIP3 H220502 10.277 10.562 9.872 0.1223 1.2841 0.5821 19665TIP3 OH220503 3.827 11.439 1.289 0.0945 0.1274 0.2362 19665TIP3 H120504 3.877 11.369 1.332 -0.1040 -0.8142 -0.9892 19665TIP3 H220505 3.751 11.394 1.252 -1.2171 1.3802 1.2804 19666TIP3 OH220506 6.823 2.461 0.997 -0.2284 -0.5437 0.1699 19666TIP3 H120507 6.734 2.431 1.016 -0.8663 1.8048 1.2787 19666TIP3 H220508 6.875 2.430 1.071 -0.9527 1.1943 1.4903 19667TIP3 OH220509 11.652 8.282 2.067 0.0141 0.6810 -0.0877 19667TIP3 H120510 11.561 8.300 2.091 0.4876 2.5589 0.5327 19667TIP3 H220511 11.684 8.224 2.135 -0.7664 -0.2154 -0.4564 19668TIP3 OH220512 9.574 1.409 0.512 0.0879 -0.6855 -0.6315 19668TIP3 H120513 9.528 1.326 0.522 -1.3860 0.0013 -1.4119 19668TIP3 H220514 9.665 1.384 0.496 -0.1673 -2.1108 0.0184 19669TIP3 OH220515 10.936 10.948 10.255 -0.6562 1.1012 -0.1409 19669TIP3 H120516 10.882 11.007 10.202 -0.4168 1.5099 0.0631 19669TIP3 H220517 11.020 10.994 10.264 -0.5809 0.8777 0.3031 19670TIP3 OH220518 3.161 8.332 0.024 0.1848 -0.2022 0.0673 19670TIP3 H120519 3.197 8.413 0.060 -0.7399 0.5989 -0.7876 19670TIP3 H220520 3.185 8.334 10.999 -1.0000 -0.2367 -0.2520 19671TIP3 OH220521 0.807 7.328 1.573 -0.1327 -0.6291 -0.4182 19671TIP3 H120522 0.713 7.332 1.592 -0.7468 -3.0161 -2.4068 19671TIP3 H220523 0.841 7.260 1.632 0.1581 -0.4693 -0.3971 19672TIP3 OH220524 7.149 4.760 9.632 -0.3773 -0.0476 0.0453 19672TIP3 H120525 7.084 4.692 9.651 -0.1079 0.3600 2.8425 19672TIP3 H220526 7.130 4.830 9.696 0.7067 1.5648 -1.3118 19673TIP3 OH220527 9.855 0.976 0.833 0.2429 -0.4543 0.2529 19673TIP3 H120528 9.812 1.060 0.844 -0.3167 -0.8010 0.8195 19673TIP3 H220529 9.830 0.947 0.745 0.6857 0.1030 -0.0594 19674TIP3 OH220530 7.911 1.483 10.202 0.2091 -0.0343 -0.3723 19674TIP3 H120531 7.827 1.472 10.248 0.2287 1.6940 0.1408 19674TIP3 H220532 7.887 1.513 10.114 0.1870 -3.0534 -1.5519 19675TIP3 OH220533 1.960 2.508 1.744 0.3821 -0.2712 0.2910 19675TIP3 H120534 1.937 2.565 1.817 -2.7470 -0.7423 -0.1792 19675TIP3 H220535 1.973 2.567 1.670 1.5256 0.0637 0.7373 19676TIP3 OH220536 5.849 5.243 10.409 0.1245 0.5244 0.7797 19676TIP3 H120537 5.759 5.268 10.430 -0.6624 -2.4284 1.4522 19676TIP3 H220538 5.849 5.231 10.314 -0.5339 -0.4163 0.8770 19677TIP3 OH220539 11.118 11.737 2.793 0.3968 0.0342 -0.1700 19677TIP3 H120540 11.113 11.706 2.883 -0.9615 0.4181 -0.0991 19677TIP3 H220541 11.064 11.676 2.743 1.0289 -0.0939 -0.7168 19678TIP3 OH220542 8.174 3.767 10.411 0.0153 0.7495 -0.1928 19678TIP3 H120543 8.202 3.855 10.436 2.8967 0.2235 -1.2055 19678TIP3 H220544 8.202 3.711 10.484 -1.1550 0.5379 0.1195 19679TIP3 OH220545 6.180 11.388 9.977 0.2909 0.0108 -0.0788 19679TIP3 H120546 6.107 11.325 9.975 0.4427 -0.2388 1.2108 19679TIP3 H220547 6.147 11.464 9.930 -0.7029 -0.2186 0.2206 19680TIP3 OH220548 8.668 4.043 9.843 -0.1244 0.5992 -0.6544 19680TIP3 H120549 8.624 3.995 9.773 -0.2117 0.8967 -0.8029 19680TIP3 H220550 8.599 4.062 9.906 0.2410 -1.1061 0.3314 19681TIP3 OH220551 7.590 9.991 3.140 0.1121 0.1440 0.0396 19681TIP3 H120552 7.673 9.947 3.123 -0.0775 -0.7119 1.1815 19681TIP3 H220553 7.606 10.042 3.220 -0.6884 -0.7506 0.8021 19682TIP3 OH220554 0.199 9.094 9.376 0.3053 -1.0147 -0.1275 19682TIP3 H120555 0.151 9.102 9.458 2.1262 0.0332 0.8923 19682TIP3 H220556 0.143 9.038 9.321 -2.2290 0.3892 0.8225 19683TIP3 OH220557 9.538 1.432 1.135 0.6006 -0.3210 -0.2110 19683TIP3 H120558 9.458 1.424 1.186 -0.5121 -1.7378 -2.0392 19683TIP3 H220559 9.596 1.487 1.188 -0.3565 -1.8596 2.6158 19684TIP3 OH220560 9.712 7.010 8.568 -0.0313 0.3143 0.0164 19684TIP3 H120561 9.804 6.986 8.579 -0.3266 -0.2404 1.4881 19684TIP3 H220562 9.714 7.092 8.519 1.2764 0.7001 0.6866 19685TIP3 OH220563 4.315 2.096 1.896 0.4384 0.5500 -0.0970 19685TIP3 H120564 4.407 2.105 1.871 0.9955 0.0453 1.6175 19685TIP3 H220565 4.305 2.003 1.919 0.3409 1.1232 2.5819 19686TIP3 OH220566 10.964 11.730 8.547 -0.0557 -0.2914 -0.3296 19686TIP3 H120567 10.986 11.819 8.517 -0.2892 -0.0123 0.3037 19686TIP3 H220568 10.969 11.736 8.643 -2.2652 -0.3695 -0.1640 19687TIP3 OH220569 9.357 1.674 0.292 0.6196 0.0007 -0.6319 19687TIP3 H120570 9.330 1.739 0.227 -0.3341 0.0755 -0.1762 19687TIP3 H220571 9.307 1.595 0.270 1.2520 -0.3699 -0.7613 19688TIP3 OH220572 5.794 10.330 10.238 0.4838 0.6945 0.3642 19688TIP3 H120573 5.857 10.401 10.245 2.0590 -0.7580 2.2023 19688TIP3 H220574 5.827 10.276 10.165 -0.3783 1.4931 -0.6417 19689TIP3 OH220575 3.406 3.539 3.191 -0.0953 0.3971 0.2887 19689TIP3 H120576 3.432 3.628 3.216 0.4524 -0.0257 1.2916 19689TIP3 H220577 3.487 3.498 3.162 -0.3312 0.2013 -0.0911 19690TIP3 OH220578 3.608 5.043 1.054 -0.3878 -0.1884 -0.6210 19690TIP3 H120579 3.562 4.969 1.015 -1.6755 0.2771 -0.0248 19690TIP3 H220580 3.587 5.118 0.999 -0.7762 0.1270 -0.0555 19691TIP3 OH220581 9.346 12.113 1.556 -0.3755 -0.2662 0.2343 19691TIP3 H120582 9.300 12.058 1.620 -1.5793 -0.3355 -0.6606 19691TIP3 H220583 9.348 12.061 1.476 0.3895 0.1407 -0.0216 19692TIP3 OH220584 11.794 11.197 2.847 -0.2240 0.4080 0.1197 19692TIP3 H120585 11.856 11.269 2.840 -0.5801 0.6533 -0.7068 19692TIP3 H220586 11.711 11.234 2.814 -1.0168 0.3352 1.9413 19693TIP3 OH220587 10.937 7.977 0.903 0.6385 -0.1602 0.0467 19693TIP3 H120588 10.937 8.058 0.853 -0.3406 0.6503 1.2963 19693TIP3 H220589 10.929 7.908 0.837 2.3776 0.6632 -1.1041 19694TIP3 OH220590 1.446 0.286 8.836 0.4291 -0.3498 0.5352 19694TIP3 H120591 1.495 0.260 8.759 -0.3963 0.1814 -0.1942 19694TIP3 H220592 1.509 0.332 8.891 0.9893 -0.6074 0.1147 19695TIP3 OH220593 11.103 6.893 1.401 0.2986 -0.1767 0.1332 19695TIP3 H120594 11.118 6.904 1.494 -0.4496 1.2156 0.1106 19695TIP3 H220595 11.012 6.921 1.388 -0.2751 -2.2137 -0.7150 19696TIP3 OH220596 0.878 10.074 10.209 -0.3273 0.0956 -0.1819 19696TIP3 H120597 0.890 10.153 10.157 0.0214 0.7061 0.7856 19696TIP3 H220598 0.954 10.020 10.189 -1.0147 -0.4145 -1.5291 19697TIP3 OH220599 11.447 5.917 6.468 -0.2960 -0.7823 -0.7357 19697TIP3 H120600 11.510 5.845 6.473 -0.9096 -1.2961 -0.0803 19697TIP3 H220601 11.444 5.952 6.557 -1.0389 -0.8709 -0.7192 19698TIP3 OH220602 5.942 10.000 7.741 -0.2092 0.1310 -0.0761 19698TIP3 H120603 6.001 9.950 7.686 -0.3302 -0.2701 0.1553 19698TIP3 H220604 5.999 10.058 7.792 0.0276 -0.5535 0.4556 19699TIP3 OH220605 3.370 1.235 0.855 0.1877 -0.2074 -0.5846 19699TIP3 H120606 3.454 1.275 0.832 -0.2523 2.1521 1.4763 19699TIP3 H220607 3.388 1.188 0.937 -0.8467 2.0687 1.0343 19700TIP3 OH220608 8.541 8.376 1.523 0.0282 0.1191 0.0419 19700TIP3 H120609 8.505 8.410 1.441 -0.2407 -0.7344 -0.2048 19700TIP3 H220610 8.614 8.434 1.543 0.3153 0.1269 -0.9845 19701TIP3 OH220611 9.617 0.795 0.372 -0.2312 -0.2697 0.7988 19701TIP3 H120612 9.539 0.823 0.419 0.4008 3.4604 -0.0381 19701TIP3 H220613 9.686 0.793 0.439 -0.1905 0.8010 0.8007 19702TIP3 OH220614 7.923 0.544 8.557 -0.0112 0.4451 -0.1371 19702TIP3 H120615 7.996 0.605 8.547 0.3734 0.0182 0.0038 19702TIP3 H220616 7.869 0.558 8.480 0.5476 0.3387 -0.5591 19703TIP3 OH220617 10.506 9.821 0.467 0.2627 0.4132 -0.0826 19703TIP3 H120618 10.460 9.741 0.440 1.9901 0.0744 -2.3163 19703TIP3 H220619 10.438 9.889 0.466 -0.7244 -0.5504 -0.6614 19704TIP3 OH220620 2.250 4.485 10.293 -1.1569 -0.1423 -0.3123 19704TIP3 H120621 2.294 4.525 10.368 -0.1254 1.2160 -1.5858 19704TIP3 H220622 2.228 4.396 10.322 1.4296 -0.5029 0.7936 19705TIP3 OH220623 10.921 7.473 8.058 -0.0360 0.3488 0.0244 19705TIP3 H120624 10.954 7.526 8.130 -1.0080 -0.1172 0.8232 19705TIP3 H220625 10.893 7.391 8.098 -1.4977 0.4506 -0.7222 19706TIP3 OH220626 5.955 9.420 2.458 -0.9785 -0.4330 0.0552 19706TIP3 H120627 5.873 9.429 2.507 -1.1216 -0.2287 -0.2201 19706TIP3 H220628 6.022 9.412 2.525 -1.5469 -4.3000 0.3932 19707TIP3 OH220629 2.382 10.671 2.349 -0.5573 -0.0074 -0.8367 19707TIP3 H120630 2.432 10.651 2.428 -0.2061 0.9616 -0.8005 19707TIP3 H220631 2.400 10.764 2.331 -0.9185 -0.1122 -1.8467 19708TIP3 OH220632 5.915 9.570 9.313 -0.2701 -0.0313 0.2353 19708TIP3 H120633 5.843 9.585 9.374 0.5022 0.0259 1.1384 19708TIP3 H220634 5.915 9.647 9.256 -0.3876 0.3692 0.7700 19709TIP3 OH220635 4.200 8.785 9.790 0.9449 0.2019 -0.4920 19709TIP3 H120636 4.238 8.860 9.743 0.9076 -0.2285 -1.2252 19709TIP3 H220637 4.240 8.709 9.748 -0.5488 -0.2580 -1.1343 19710TIP3 OH220638 6.366 0.354 7.620 0.1470 -0.0800 -0.4042 19710TIP3 H120639 6.332 0.275 7.661 0.8300 -0.2069 -0.0687 19710TIP3 H220640 6.459 0.356 7.644 -0.0527 1.3313 0.3998 19711TIP3 OH220641 5.833 11.770 10.402 -0.3722 -0.2683 0.4562 19711TIP3 H120642 5.832 11.713 10.479 -1.9365 0.2837 0.9010 19711TIP3 H220643 5.740 11.791 10.387 -0.1323 -0.4746 -1.6809 19712TIP3 OH220644 3.723 1.340 2.964 0.7910 -0.3829 0.1231 19712TIP3 H120645 3.667 1.355 3.040 0.8393 -1.0925 0.3095 19712TIP3 H220646 3.812 1.343 3.000 0.8743 0.4691 -0.1244 19713TIP3 OH220647 4.869 7.755 9.239 0.7408 -0.1345 -0.0633 19713TIP3 H120648 4.914 7.780 9.320 3.1650 1.1859 -1.6833 19713TIP3 H220649 4.915 7.676 9.209 -1.3330 -1.7099 0.6841 19714TIP3 OH220650 7.246 3.997 0.416 -0.2352 -0.4036 -0.0347 19714TIP3 H120651 7.236 3.992 0.321 -1.4289 -0.2668 0.0655 19714TIP3 H220652 7.163 3.964 0.451 -0.3433 0.7909 0.9274 19715TIP3 OH220653 10.499 0.667 8.945 0.5037 0.0632 0.7315 19715TIP3 H120654 10.524 0.724 9.018 2.1376 2.4008 -1.4775 19715TIP3 H220655 10.479 0.728 8.874 -3.5975 -1.9919 -0.1625 19716TIP3 OH220656 10.433 9.121 1.773 -0.3130 -0.7105 0.2033 19716TIP3 H120657 10.356 9.178 1.774 0.1848 0.0314 -1.2112 19716TIP3 H220658 10.442 9.092 1.863 -0.5896 1.4777 1.0041 19717TIP3 OH220659 10.148 0.664 3.426 0.2370 0.0620 -0.5203 19717TIP3 H120660 10.144 0.580 3.473 1.4624 0.7246 0.8478 19717TIP3 H220661 10.064 0.669 3.380 0.7136 -2.5742 -1.8627 19718TIP3 OH220662 2.850 11.380 9.585 -0.2561 -0.1429 0.3118 19718TIP3 H120663 2.894 11.455 9.545 -0.9272 -0.5932 -1.3665 19718TIP3 H220664 2.757 11.395 9.568 -0.4779 -0.8528 0.8478 19719TIP3 OH220665 5.128 5.805 10.102 0.1409 0.1404 -0.3156 19719TIP3 H120666 5.213 5.826 10.141 -0.1334 -0.7201 0.8089 19719TIP3 H220667 5.147 5.733 10.041 0.2216 -0.0299 -0.0901 19720TIP3 OH220668 6.760 10.374 1.265 0.5834 -0.4555 -0.1232 19720TIP3 H120669 6.807 10.420 1.335 -1.3100 0.8622 0.3651 19720TIP3 H220670 6.742 10.442 1.200 -0.4326 -0.9510 -0.3820 19721TIP3 OH220671 7.831 12.091 9.969 -0.9194 0.0044 1.4007 19721TIP3 H120672 7.754 12.143 9.992 -1.5669 0.0212 -0.6333 19721TIP3 H220673 7.796 12.018 9.917 0.5459 0.8923 -0.9743 19722TIP3 OH220674 4.320 6.053 8.543 -0.0550 0.2806 0.0776 19722TIP3 H120675 4.351 5.981 8.598 -0.2360 0.2548 0.1468 19722TIP3 H220676 4.238 6.081 8.584 1.5540 2.6377 1.9502 19723TIP3 OH220677 9.311 11.469 2.059 -0.4658 0.5751 0.4635 19723TIP3 H120678 9.303 11.374 2.066 1.0883 0.3450 -0.6682 19723TIP3 H220679 9.380 11.492 2.121 -1.7872 1.1815 1.7841 19724TIP3 OH220680 7.293 9.968 2.458 0.4361 0.0899 0.2462 19724TIP3 H120681 7.340 9.928 2.531 0.8201 0.0282 -0.0309 19724TIP3 H220682 7.360 9.980 2.390 -0.1147 -0.7426 -0.4596 19725TIP3 OH220683 11.730 4.944 0.083 0.2353 -0.2103 -0.1205 19725TIP3 H120684 11.780 4.871 0.121 1.5480 0.1972 -0.9944 19725TIP3 H220685 11.792 4.987 0.025 -0.8412 0.9847 -0.4167 19726TIP3 OH220686 7.403 9.005 2.205 -0.2849 0.1760 0.3282 19726TIP3 H120687 7.437 8.916 2.205 0.2388 0.3710 -0.6196 19726TIP3 H220688 7.350 9.011 2.126 -1.4935 0.2785 1.1191 19727TIP3 OH220689 3.612 0.818 2.616 -0.3132 0.5247 0.0642 19727TIP3 H120690 3.614 0.887 2.683 0.0850 0.5459 0.0339 19727TIP3 H220691 3.693 0.830 2.567 0.4614 -0.8352 0.9457 19728TIP3 OH220692 4.962 2.427 4.582 -0.3330 -0.9614 -0.5536 19728TIP3 H120693 4.918 2.357 4.631 -1.7070 1.1287 1.3998 19728TIP3 H220694 4.995 2.486 4.650 -1.1212 1.3764 -2.0876 19729TIP3 OH220695 9.752 7.647 3.341 -0.3115 0.4047 0.1699 19729TIP3 H120696 9.687 7.711 3.313 0.2733 0.2935 -1.6364 19729TIP3 H220697 9.705 7.564 3.343 -0.4719 0.4874 -0.1017 19730TIP3 OH220698 2.305 7.573 7.263 -0.1222 -0.6060 0.0929 19730TIP3 H120699 2.360 7.640 7.222 -3.3810 2.2163 -0.1018 19730TIP3 H220700 2.341 7.490 7.231 2.2038 1.1387 -2.2684 19731TIP3 OH220701 10.629 10.091 2.037 -0.4472 0.5194 -0.7956 19731TIP3 H120702 10.712 10.061 2.074 -1.5511 0.1739 1.5069 19731TIP3 H220703 10.607 10.025 1.971 0.5575 0.0571 -0.6819 19732TIP3 OH220704 11.224 1.141 1.494 -0.2614 0.1433 -0.4394 19732TIP3 H120705 11.252 1.221 1.450 1.9020 0.1972 0.8929 19732TIP3 H220706 11.240 1.071 1.431 2.8192 0.2150 0.1310 19733TIP3 OH220707 7.971 5.507 10.336 -0.6948 0.0071 0.0878 19733TIP3 H120708 7.875 5.512 10.330 -0.6330 1.3136 -0.2181 19733TIP3 H220709 7.988 5.436 10.398 -1.8767 0.0830 0.5208 19734TIP3 OH220710 1.116 2.895 10.752 0.5165 0.0187 0.1792 19734TIP3 H120711 1.057 2.970 10.765 0.8232 0.0226 1.7835 19734TIP3 H220712 1.196 2.934 10.716 0.0599 0.2015 -0.6792 19735TIP3 OH220713 10.505 9.075 8.900 -0.1569 0.4438 0.3841 19735TIP3 H120714 10.595 9.051 8.921 -0.7151 -1.7368 0.5096 19735TIP3 H220715 10.480 9.016 8.829 -0.8415 2.4469 -1.1521 19736TIP3 OH220716 6.284 10.865 10.077 -0.4103 -0.2773 0.0667 19736TIP3 H120717 6.313 10.955 10.090 -1.0652 -0.1642 0.7752 19736TIP3 H220718 6.259 10.861 9.985 2.6514 -0.6188 -0.8662 19737TIP3 OH220719 4.675 1.794 2.472 0.4684 0.0544 0.2302 19737TIP3 H120720 4.728 1.835 2.404 -0.0225 -0.7389 -0.6578 19737TIP3 H220721 4.680 1.854 2.546 0.2487 1.4126 -0.8180 19738TIP3 OH220722 4.524 8.259 9.006 -0.1386 0.5183 -0.5957 19738TIP3 H120723 4.476 8.338 9.029 -0.7039 -0.4382 1.7332 19738TIP3 H220724 4.474 8.221 8.933 -3.4162 -0.7214 2.0316 19739TIP3 OH220725 11.347 2.435 8.648 0.3525 -0.2036 0.2236 19739TIP3 H120726 11.285 2.485 8.700 0.6455 -0.1848 0.5587 19739TIP3 H220727 11.409 2.500 8.615 2.2738 -0.5804 2.7662 19740TIP3 OH220728 9.293 11.913 1.760 0.0718 0.5780 0.2320 19740TIP3 H120729 9.389 11.913 1.768 0.1543 0.6284 -0.6395 19740TIP3 H220730 9.265 11.840 1.816 0.8516 -1.2832 -1.6451 19741TIP3 OH220731 0.823 3.167 3.045 0.5525 0.3362 0.1805 19741TIP3 H120732 0.880 3.092 3.025 0.1018 0.1119 -0.2700 19741TIP3 H220733 0.735 3.130 3.052 0.1091 1.0130 -1.4135 19742TIP3 OH220734 1.905 3.057 0.953 -0.4137 -0.5600 0.2660 19742TIP3 H120735 1.894 2.965 0.931 -1.4872 -0.7341 1.3765 19742TIP3 H220736 1.937 3.056 1.043 0.8730 0.1506 -0.1610 19743TIP3 OH220737 7.839 2.137 10.078 0.4438 0.6923 0.2623 19743TIP3 H120738 7.842 2.203 10.147 -0.3316 0.9950 0.0192 19743TIP3 H220739 7.746 2.117 10.067 0.4753 1.1614 -1.1461 19744TIP3 OH220740 2.671 10.817 0.538 0.4140 0.3480 0.3143 19744TIP3 H120741 2.729 10.892 0.527 -0.8565 1.0937 -1.9953 19744TIP3 H220742 2.720 10.743 0.502 0.5528 0.6480 -0.1143 19745TIP3 OH220743 6.701 0.831 3.442 0.6108 0.1933 -0.1052 19745TIP3 H120744 6.746 0.798 3.520 1.0913 -0.4325 -0.6302 19745TIP3 H220745 6.734 0.920 3.432 -1.1970 1.1372 1.7057 19746TIP3 OH220746 4.336 1.787 3.692 -0.0743 0.1883 -0.0204 19746TIP3 H120747 4.278 1.767 3.766 0.8102 3.0238 1.6233 19746TIP3 H220748 4.291 1.856 3.644 -0.1919 -0.9648 -1.6126 19747TIP3 OH220749 6.894 10.697 3.476 0.4793 0.1542 0.0082 19747TIP3 H120750 6.806 10.711 3.441 -0.4431 -0.7893 1.8209 19747TIP3 H220751 6.896 10.605 3.504 2.1387 0.0706 -0.2341 19748TIP3 OH220752 9.379 10.846 7.490 -0.3656 -0.3549 -0.3451 19748TIP3 H120753 9.358 10.817 7.579 -1.5195 0.0418 -0.4704 19748TIP3 H220754 9.368 10.941 7.492 1.5707 -0.0968 -0.4179 19749TIP3 OH220755 4.000 8.161 2.960 -0.3927 -0.0190 -0.5089 19749TIP3 H120756 3.986 8.236 3.017 -1.1165 -0.9491 0.5920 19749TIP3 H220757 3.989 8.085 3.018 0.2117 -0.9685 -1.6079 19750TIP3 OH220758 5.979 10.716 3.114 0.4743 0.0804 -0.0235 19750TIP3 H120759 5.944 10.630 3.091 -0.1870 0.7392 -1.5999 19750TIP3 H220760 5.996 10.758 3.030 0.5360 1.5982 0.7241 19751TIP3 OH220761 7.762 11.783 10.833 0.2426 -0.0624 0.3347 19751TIP3 H120762 7.681 11.735 10.853 -1.7544 2.5551 -0.8660 19751TIP3 H220763 7.804 11.794 10.918 -2.0068 0.6825 1.4518 19752TIP3 OH220764 10.122 0.435 9.166 0.5977 0.8505 0.0147 19752TIP3 H120765 10.199 0.468 9.119 1.2727 -1.5395 -0.7314 19752TIP3 H220766 10.054 0.427 9.099 -0.2100 2.5636 0.5924 19753TIP3 OH220767 7.714 9.982 8.952 0.0422 -0.5768 0.3844 19753TIP3 H120768 7.626 10.014 8.971 0.1120 -0.2032 0.0991 19753TIP3 H220769 7.764 9.999 9.031 -0.3507 -1.6003 0.8750 19754TIP3 OH220770 6.033 11.068 9.396 -0.4570 0.1664 -0.1142 19754TIP3 H120771 6.034 10.983 9.352 -2.2092 0.0419 0.0100 19754TIP3 H220772 6.056 11.048 9.487 0.7265 0.0775 -0.4191 19755TIP3 OH220773 5.792 11.393 3.865 -0.2457 0.1411 -0.3357 19755TIP3 H120774 5.810 11.310 3.909 0.8297 -0.0094 -1.0307 19755TIP3 H220775 5.727 11.436 3.921 -0.1267 -0.7611 0.5203 19756TIP3 OH220776 11.477 11.929 1.281 -0.1674 -0.5232 -0.0649 19756TIP3 H120777 11.560 11.961 1.245 0.1505 -0.2990 0.8509 19756TIP3 H220778 11.410 11.976 1.231 0.2746 0.1335 -0.0497 19757TIP3 OH220779 5.316 4.401 2.959 0.0759 0.0437 -0.2304 19757TIP3 H120780 5.309 4.495 2.944 -0.0345 0.1483 0.4323 19757TIP3 H220781 5.383 4.371 2.898 -0.2134 0.4756 -0.7576 19758TIP3 OH220782 8.570 2.491 10.473 0.2714 -0.4062 0.1489 19758TIP3 H120783 8.615 2.576 10.477 -0.4123 -0.0827 1.5965 19758TIP3 H220784 8.542 2.475 10.562 -2.9371 -0.3632 -0.7388 19759TIP3 OH220785 10.670 9.782 0.969 -0.0192 0.0101 -0.1794 19759TIP3 H120786 10.662 9.877 0.981 -0.6949 -0.1714 1.0175 19759TIP3 H220787 10.589 9.757 0.923 1.1682 0.2780 -2.5751 19760TIP3 OH220788 12.159 2.845 9.386 -0.5965 -0.7875 -0.0266 19760TIP3 H120789 0.006 2.871 9.477 0.5381 -0.7711 -0.1933 19760TIP3 H220790 0.022 2.919 9.334 -0.4617 -1.1244 -0.4413 19761TIP3 OH220791 9.866 2.712 2.454 0.1317 0.0169 -0.5124 19761TIP3 H120792 9.906 2.720 2.367 0.4829 -0.2257 -0.3756 19761TIP3 H220793 9.939 2.721 2.515 -0.1069 0.1317 -0.2406 19762TIP3 OH220794 1.287 3.669 2.263 -0.2065 0.3882 0.6988 19762TIP3 H120795 1.257 3.640 2.176 -0.6973 -0.6299 1.1902 19762TIP3 H220796 1.381 3.649 2.263 -0.2505 0.1678 0.4879 19763TIP3 OH220797 2.268 7.593 0.618 -0.7250 0.2189 -0.9332 19763TIP3 H120798 2.259 7.500 0.639 -1.0694 0.4166 -0.1895 19763TIP3 H220799 2.360 7.612 0.635 -1.1917 0.6236 1.5320 19764TIP3 OH220800 10.342 1.348 1.507 -0.3046 0.3138 0.6717 19764TIP3 H120801 10.335 1.350 1.412 1.2579 -0.5076 0.5184 19764TIP3 H220802 10.264 1.300 1.536 -0.5402 0.1519 -0.2236 19765TIP3 OH220803 8.365 11.464 3.351 0.0526 -0.4058 0.7222 19765TIP3 H120804 8.286 11.431 3.393 -1.0981 1.1274 -0.1006 19765TIP3 H220805 8.408 11.518 3.418 -2.0493 2.4632 -0.0413 19766TIP3 OH220806 0.367 4.086 9.667 -0.2312 -0.2190 -0.5291 19766TIP3 H120807 0.337 4.054 9.581 -1.0609 -0.7359 -0.0572 19766TIP3 H220808 0.287 4.117 9.710 0.3768 1.3855 -0.4836 19767TIP3 OH220809 12.069 6.253 0.773 0.1947 -0.4949 0.0993 19767TIP3 H120810 12.115 6.324 0.818 -1.1946 0.5595 -0.0704 19767TIP3 H220811 11.976 6.272 0.787 -0.3215 -0.1821 -3.0820 19768TIP3 OH220812 6.684 0.278 10.853 -0.1700 -0.0035 0.5351 19768TIP3 H120813 6.768 0.232 10.854 -0.4946 -0.6058 0.6899 19768TIP3 H220814 6.707 0.371 10.861 0.5072 -0.1157 -0.0524 19769TIP3 OH220815 3.281 7.688 8.590 0.1615 0.1560 0.0973 19769TIP3 H120816 3.187 7.689 8.609 -0.0684 0.3891 -0.9857 19769TIP3 H220817 3.316 7.764 8.637 -0.6396 1.6108 -1.5390 19770TIP3 OH220818 10.566 4.846 9.244 0.2485 -0.7924 -0.3897 19770TIP3 H120819 10.582 4.931 9.204 0.2150 -0.9245 -0.6906 19770TIP3 H220820 10.589 4.857 9.336 -0.1876 -0.3386 -0.3357 19771TIP3 OH220821 0.097 3.150 2.188 -0.3680 0.2021 -0.0817 19771TIP3 H120822 0.086 3.138 2.094 -1.0335 0.4752 -0.0422 19771TIP3 H220823 0.047 3.079 2.227 -0.9872 0.7136 0.0776 19772TIP3 OH220824 9.638 2.295 2.756 -0.1166 1.1815 0.0384 19772TIP3 H120825 9.616 2.242 2.680 -0.1243 -1.9694 2.0433 19772TIP3 H220826 9.555 2.335 2.783 -0.6604 0.1510 -0.0821 19773TIP3 OH220827 8.694 10.064 6.869 -0.2061 -0.6768 -0.3945 19773TIP3 H120828 8.726 10.121 6.799 1.2750 -1.9941 -0.8471 19773TIP3 H220829 8.647 10.122 6.928 -2.6653 0.3177 -3.1052 19774TIP3 OH220830 7.010 3.686 3.470 0.9142 -0.3186 -0.2886 19774TIP3 H120831 7.035 3.628 3.542 2.5063 2.4442 1.6090 19774TIP3 H220832 7.077 3.754 3.470 -1.8702 2.7012 -0.8675 19775TIP3 OH220833 1.530 9.265 10.769 0.2524 -0.3076 0.4154 19775TIP3 H120834 1.556 9.185 10.815 1.9079 0.8875 1.6909 19775TIP3 H220835 1.596 9.275 10.700 1.2928 0.9851 1.5474 19776TIP3 OH220836 5.431 4.029 9.117 -0.4650 -0.1029 0.4016 19776TIP3 H120837 5.488 4.089 9.166 -0.4434 0.6103 -0.4618 19776TIP3 H220838 5.401 3.965 9.182 -1.1551 1.3263 1.5581 19777TIP3 OH220839 2.081 0.749 10.489 -0.4252 -0.4862 -0.0278 19777TIP3 H120840 2.150 0.705 10.538 0.7216 0.1772 -0.9912 19777TIP3 H220841 2.126 0.818 10.441 -2.0916 1.4164 1.0135 19778TIP3 OH220842 10.809 9.484 8.357 0.6217 -0.0007 0.8920 19778TIP3 H120843 10.839 9.441 8.437 -0.1278 -1.1677 0.5655 19778TIP3 H220844 10.865 9.562 8.349 2.3440 -1.1625 1.2467 19779TIP3 OH220845 8.227 2.029 2.975 0.3685 0.0333 0.3594 19779TIP3 H120846 8.211 2.116 3.011 0.1582 0.1158 0.0643 19779TIP3 H220847 8.316 2.033 2.940 -0.0332 0.4700 -0.6470 19780TIP3 OH220848 7.983 2.195 8.418 0.0580 -0.8673 -0.1987 19780TIP3 H120849 7.920 2.218 8.351 1.2566 1.3149 -0.6533 19780TIP3 H220850 7.939 2.213 8.501 -0.4188 -0.8118 -0.4656 19781TIP3 OH220851 6.852 5.012 10.709 0.4394 0.4950 -0.0217 19781TIP3 H120852 6.927 4.990 10.764 1.2671 1.3029 -0.7892 19781TIP3 H220853 6.845 5.107 10.714 -1.3975 0.3594 1.1132 19782TIP3 OH220854 3.551 9.768 2.536 1.0080 0.2915 0.2056 19782TIP3 H120855 3.631 9.763 2.485 0.5992 -0.1126 -0.4123 19782TIP3 H220856 3.554 9.854 2.578 1.4174 0.5709 -0.3914 19783TIP3 OH220857 4.484 2.415 8.791 -0.3449 -0.0637 -0.3136 19783TIP3 H120858 4.504 2.442 8.880 -0.1463 2.2141 -0.9794 19783TIP3 H220859 4.566 2.380 8.756 0.1532 1.0129 -0.2511 19784TIP3 OH220860 3.197 7.631 2.064 -0.1305 -0.0218 0.2039 19784TIP3 H120861 3.227 7.555 2.114 0.2133 0.1008 0.1826 19784TIP3 H220862 3.239 7.622 1.978 -0.2498 0.0872 0.1327 19785TIP3 OH220863 10.962 5.428 8.854 0.6143 -0.4501 -0.0150 19785TIP3 H120864 10.988 5.449 8.764 0.4533 -0.1225 0.0121 19785TIP3 H220865 10.903 5.353 8.845 -0.0105 0.0577 -0.2545 19786TIP3 OH220866 3.056 2.034 11.033 -0.3044 0.4310 -0.6733 19786TIP3 H120867 3.003 1.956 11.020 0.8859 -0.2517 -1.5738 19786TIP3 H220868 2.993 2.106 11.032 -1.3322 -0.4426 -0.5684 19787TIP3 OH220869 11.156 10.544 1.083 -0.4281 -0.5111 -0.5122 19787TIP3 H120870 11.131 10.492 1.159 0.4189 -1.9094 -1.1460 19787TIP3 H220871 11.237 10.504 1.051 0.4334 1.3937 -0.8815 19788TIP3 OH220872 10.203 10.575 7.379 -0.6182 -0.3198 -0.4308 19788TIP3 H120873 10.268 10.589 7.310 -1.4899 1.5823 -0.9256 19788TIP3 H220874 10.212 10.652 7.436 -1.0799 -1.0249 0.6288 19789TIP3 OH220875 9.146 1.652 3.778 -0.2206 -0.1620 0.2359 19789TIP3 H120876 9.241 1.659 3.776 -0.1665 -0.3793 1.4212 19789TIP3 H220877 9.117 1.725 3.833 -0.8465 0.7032 -1.1930 19790TIP3 OH220878 11.389 1.234 9.587 0.2341 -0.1867 0.1453 19790TIP3 H120879 11.466 1.208 9.536 0.6644 -0.0301 0.6961 19790TIP3 H220880 11.323 1.169 9.566 0.1377 0.3011 -1.2080 19791TIP3 OH220881 3.971 7.764 10.912 0.0295 -0.1251 -0.4578 19791TIP3 H120882 3.951 7.713 10.833 -0.7255 1.6503 -1.4612 19791TIP3 H220883 4.035 7.829 10.884 -0.9523 1.1469 0.1307 19792TIP3 OH220884 4.399 6.836 2.245 -0.0526 0.2811 0.1311 19792TIP3 H120885 4.305 6.827 2.265 -0.3466 1.7918 -0.4316 19792TIP3 H220886 4.434 6.884 2.320 0.1987 0.0183 0.1802 19793TIP3 OH220887 1.892 5.546 10.654 -0.6462 0.4177 0.1042 19793TIP3 H120888 1.852 5.492 10.722 0.2161 -0.0060 0.2899 19793TIP3 H220889 1.940 5.484 10.599 -0.0352 0.9287 0.0406 19794TIP3 OH220890 5.666 5.539 9.918 -0.0571 0.3598 -0.3843 19794TIP3 H120891 5.658 5.551 9.823 -1.3286 0.2116 -0.3042 19794TIP3 H220892 5.683 5.446 9.929 -3.9460 -0.4722 -0.3010 19795TIP3 OH220893 10.464 8.807 10.872 0.1390 -0.2886 -0.1002 19795TIP3 H120894 10.519 8.729 10.866 0.6836 -0.1574 2.2035 19795TIP3 H220895 10.478 8.839 10.961 -1.0057 1.7591 -0.5970 19796TIP3 OH220896 0.266 7.530 1.393 -1.1479 0.7269 -0.3271 19796TIP3 H120897 0.171 7.539 1.383 -1.2260 1.1879 0.7656 19796TIP3 H220898 0.279 7.508 1.485 -0.3452 -1.9060 -0.9788 19797TIP3 OH220899 6.586 9.089 10.277 0.6060 0.6797 -0.2487 19797TIP3 H120900 6.525 9.158 10.251 1.1512 1.1390 -0.3520 19797TIP3 H220901 6.554 9.011 10.234 -1.5187 0.2487 1.9071 19798TIP3 OH220902 10.685 5.726 1.786 0.5511 0.0007 0.6732 19798TIP3 H120903 10.663 5.669 1.712 -1.4091 -0.5232 1.6013 19798TIP3 H220904 10.607 5.724 1.842 0.5775 3.2499 0.9920 19799TIP3 OH220905 7.940 0.426 0.235 -0.8184 -0.2476 -0.1005 19799TIP3 H120906 7.952 0.506 0.287 0.1435 0.8588 -1.9084 19799TIP3 H220907 7.845 0.421 0.221 -0.8682 0.8538 -0.3131 19800TIP3 OH220908 1.953 9.717 0.323 0.1401 0.1648 0.3132 19800TIP3 H120909 1.947 9.759 0.409 1.3061 0.3075 0.3449 19800TIP3 H220910 1.879 9.753 0.273 -1.5435 -1.1456 1.7407 19801TIP3 OH220911 6.271 11.007 10.403 -0.1120 0.2525 -0.2536 19801TIP3 H120912 6.327 10.990 10.328 0.2327 -1.6715 0.3741 19801TIP3 H220913 6.182 10.999 10.369 0.0423 -0.5683 -0.4852 19802TIP3 OH220914 2.481 2.251 1.208 0.3369 -0.5815 -0.1561 19802TIP3 H120915 2.486 2.340 1.174 -0.3536 -1.1181 -1.8071 19802TIP3 H220916 2.409 2.253 1.271 0.7880 0.1685 0.3462 19803TIP3 OH220917 11.718 6.170 10.106 -0.2111 -0.1698 -0.1649 19803TIP3 H120918 11.650 6.233 10.084 0.7620 1.6745 1.7094 19803TIP3 H220919 11.779 6.174 10.033 -0.9204 -0.1118 -0.7733 19804TIP3 OH220920 1.408 7.635 10.408 -1.0414 0.3344 -0.0742 19804TIP3 H120921 1.460 7.555 10.414 1.3697 1.7198 -1.2381 19804TIP3 H220922 1.378 7.651 10.498 -0.6399 -1.2697 0.3658 19805TIP3 OH220923 11.805 8.716 10.266 0.0223 0.5833 0.4443 19805TIP3 H120924 11.720 8.725 10.224 -0.1088 0.4723 0.6851 19805TIP3 H220925 11.786 8.679 10.352 0.2826 0.8473 0.6194 19806TIP3 OH220926 1.835 5.779 10.514 0.0109 0.1958 -0.2854 19806TIP3 H120927 1.845 5.701 10.569 -2.6406 0.7332 1.1348 19806TIP3 H220928 1.821 5.744 10.426 1.9122 -0.7649 -0.2676 19807TIP3 OH220929 6.431 5.177 7.634 -0.0630 0.7498 0.5635 19807TIP3 H120930 6.373 5.101 7.640 0.8973 0.0231 0.8926 19807TIP3 H220931 6.462 5.177 7.544 -0.8417 1.3602 0.2817 19808TIP3 OH220932 8.167 2.265 2.637 0.7391 0.4796 -0.4702 19808TIP3 H120933 8.203 2.263 2.725 -0.0067 0.9572 -0.1376 19808TIP3 H220934 8.221 2.328 2.590 1.0989 0.2702 -0.3415 19809TIP3 OH220935 5.156 2.555 1.916 0.5177 1.1281 0.2098 19809TIP3 H120936 5.062 2.539 1.926 0.8230 -0.2950 1.0392 19809TIP3 H220937 5.163 2.604 1.834 -0.7439 -0.9953 -1.2404 19810TIP3 OH220938 11.523 8.867 7.938 0.8120 -0.1232 -0.3669 19810TIP3 H120939 11.567 8.937 7.892 1.2102 -0.2505 -0.1857 19810TIP3 H220940 11.576 8.852 8.017 0.6940 -0.5753 -0.3673 19811TIP3 OH220941 4.582 9.350 0.733 0.3284 -0.3163 -0.1542 19811TIP3 H120942 4.541 9.434 0.712 0.4742 -0.1737 0.1396 19811TIP3 H220943 4.552 9.291 0.663 -0.1566 -0.1430 -0.0981 19812TIP3 OH220944 6.406 1.691 8.905 0.4794 0.1142 -0.3772 19812TIP3 H120945 6.466 1.625 8.872 0.7525 0.6422 -0.9510 19812TIP3 H220946 6.376 1.656 8.989 2.4722 0.3743 0.4900 19813TIP3 OH220947 11.502 7.987 3.053 0.3558 0.2380 -0.3860 19813TIP3 H120948 11.452 8.038 3.117 -0.9050 0.3776 -1.4523 19813TIP3 H220949 11.587 8.032 3.048 0.2884 0.5382 0.7746 19814TIP3 OH220950 2.970 11.693 10.781 0.9204 0.1739 0.3938 19814TIP3 H120951 2.906 11.658 10.719 3.0663 1.3098 -2.7237 19814TIP3 H220952 2.946 11.786 10.790 1.9776 0.5709 -0.6816 19815TIP3 OH220953 10.426 1.512 0.460 -0.2003 -0.2865 -0.0719 19815TIP3 H120954 10.372 1.490 0.537 -1.2187 1.3776 -0.2775 19815TIP3 H220955 10.363 1.517 0.388 0.0686 2.3409 -0.1980 19816TIP3 OH220956 7.694 8.659 2.739 0.1169 -0.2237 -0.1170 19816TIP3 H120957 7.707 8.714 2.662 -1.5591 0.5898 0.1430 19816TIP3 H220958 7.601 8.639 2.739 -0.7073 2.6169 3.4974 19817TIP3 OH220959 10.496 8.144 10.239 0.2199 0.4213 0.2382 19817TIP3 H120960 10.550 8.214 10.275 0.4912 -0.3521 1.3712 19817TIP3 H220961 10.440 8.117 10.311 -0.3699 -0.0696 -0.3874 19818TIP3 OH220962 2.780 3.512 2.190 -0.1480 0.0904 0.1627 19818TIP3 H120963 2.823 3.486 2.271 -0.4962 2.0998 1.0560 19818TIP3 H220964 2.705 3.564 2.218 0.8660 2.6155 -1.3990 19819TIP3 OH220965 0.855 11.029 1.278 0.0630 0.4250 0.1463 19819TIP3 H120966 0.838 11.106 1.332 1.2995 0.0801 1.0633 19819TIP3 H220967 0.786 11.031 1.211 -1.3727 0.9977 1.5753 19820TIP3 OH220968 6.776 6.322 10.154 -0.2556 -0.3939 0.5876 19820TIP3 H120969 6.751 6.326 10.246 -0.8150 -0.3565 0.4335 19820TIP3 H220970 6.818 6.236 10.144 0.7152 -0.0043 1.0975 19821TIP3 OH220971 8.531 8.567 8.517 0.2091 -0.6261 -0.2872 19821TIP3 H120972 8.471 8.518 8.462 -0.9369 -0.0503 0.4175 19821TIP3 H220973 8.542 8.513 8.595 0.5429 -0.6893 -0.3758 19822TIP3 OH220974 6.480 7.045 10.898 0.6042 -0.0193 -0.2036 19822TIP3 H120975 6.483 6.955 10.866 0.5973 0.3640 -1.3516 19822TIP3 H220976 6.510 7.040 10.988 -0.3263 -1.2973 0.0618 19823TIP3 OH220977 6.612 2.324 10.977 -0.5941 0.0582 -0.1113 19823TIP3 H120978 6.654 2.396 10.931 -1.1863 -0.2739 -1.2050 19823TIP3 H220979 6.629 2.247 10.922 -0.0491 -0.6367 0.9836 19824TIP3 OH220980 9.298 10.428 7.634 -0.1051 0.1226 -0.2239 19824TIP3 H120981 9.348 10.457 7.558 1.0007 -2.1034 -0.4102 19824TIP3 H220982 9.325 10.487 7.704 2.4889 -0.7030 -0.4323 19825TIP3 OH220983 1.114 0.501 7.547 0.4145 -0.2795 0.3637 19825TIP3 H120984 1.119 0.444 7.471 -0.1101 0.7630 -0.4898 19825TIP3 H220985 1.086 0.444 7.619 0.0085 -1.1006 -0.4293 19826TIP3 OH220986 7.975 8.713 10.207 0.3789 0.7314 -0.2457 19826TIP3 H120987 7.936 8.631 10.175 0.7961 0.9002 -1.2278 19826TIP3 H220988 8.028 8.744 10.134 0.0664 1.9960 0.0424 19827TIP3 OH220989 7.263 0.941 9.964 0.4064 0.1589 -0.2840 19827TIP3 H120990 7.350 0.980 9.948 1.6483 -2.3977 -0.1997 19827TIP3 H220991 7.279 0.847 9.969 -2.2305 -0.3085 0.9593 19828TIP3 OH220992 11.523 8.433 9.825 -0.3917 0.2016 -0.1205 19828TIP3 H120993 11.462 8.364 9.798 -0.5317 -0.6962 2.1940 19828TIP3 H220994 11.534 8.419 9.920 2.7219 0.8769 -0.2695 19829TIP3 OH220995 7.720 7.148 2.837 -0.8997 0.2185 0.4532 19829TIP3 H120996 7.809 7.142 2.870 -1.3370 0.0418 1.6305 19829TIP3 H220997 7.720 7.226 2.781 -0.1088 0.4222 0.7334 19830TIP3 OH220998 4.275 11.315 9.502 -0.5150 -0.0456 0.6481 19830TIP3 H120999 4.226 11.393 9.528 -0.8956 -0.5857 1.5986 19830TIP3 H221000 4.277 11.318 9.406 -1.4452 0.5665 0.6403 19831TIP3 OH221001 6.360 9.851 10.511 -0.2189 -0.3860 1.2727 19831TIP3 H121002 6.335 9.942 10.525 1.6548 0.0961 1.7403 19831TIP3 H221003 6.286 9.800 10.546 -1.2888 0.9220 1.0017 19832TIP3 OH221004 9.106 3.312 2.243 -0.4491 0.0946 0.2923 19832TIP3 H121005 9.053 3.346 2.315 -1.7842 0.5347 -0.8679 19832TIP3 H221006 9.057 3.238 2.209 0.1116 -0.0429 -0.2464 19833TIP3 OH221007 6.570 4.861 0.007 -0.3384 0.6272 0.0296 19833TIP3 H121008 6.565 4.901 0.094 -0.1931 0.8726 -0.0731 19833TIP3 H221009 6.624 4.922 11.024 -1.7300 1.3036 -0.6792 19834TIP3 OH221010 9.360 12.097 9.347 -0.6999 0.1639 -0.2499 19834TIP3 H121011 9.397 12.125 9.263 1.9468 0.5583 0.9257 19834TIP3 H221012 9.332 12.007 9.332 0.8614 -0.1973 -1.2710 19835TIP3 OH221013 9.856 8.757 9.130 0.4754 0.1913 0.0741 19835TIP3 H121014 9.913 8.709 9.190 -0.2668 1.5993 2.0236 19835TIP3 H221015 9.892 8.846 9.130 -1.0582 0.8533 0.5545 19836TIP3 OH221016 4.587 3.386 1.076 0.5636 -0.2044 0.0603 19836TIP3 H121017 4.601 3.481 1.074 -0.6485 -0.0149 -0.0994 19836TIP3 H221018 4.571 3.366 1.168 0.0202 -0.1228 -0.0135 19837TIP3 OH221019 0.696 0.236 10.455 -0.2751 0.1016 -0.1056 19837TIP3 H121020 0.604 0.230 10.483 0.3105 1.5210 2.5086 19837TIP3 H221021 0.738 0.286 10.525 2.1744 0.9725 -2.0701 19838TIP3 OH221022 10.169 5.564 9.346 -0.2938 -0.5229 -0.4508 19838TIP3 H121023 10.230 5.637 9.337 -0.3529 -0.4121 -0.0006 19838TIP3 H221024 10.082 5.605 9.345 -0.2834 -0.3105 2.0086 19839TIP3 OH221025 11.656 1.585 1.817 -0.3987 -0.2174 0.4090 19839TIP3 H121026 11.680 1.553 1.730 -0.7945 -1.1831 0.6378 19839TIP3 H221027 11.570 1.547 1.833 0.7506 -2.2779 2.2875 19840TIP3 OH221028 10.415 7.522 2.442 -0.2374 -0.0353 0.7872 19840TIP3 H121029 10.501 7.542 2.405 -0.7643 0.8810 0.0248 19840TIP3 H221030 10.403 7.429 2.426 0.3690 -0.0506 0.3861 19841TIP3 OH221031 2.508 0.131 8.700 -0.4409 -0.2102 -0.5416 19841TIP3 H121032 2.582 0.191 8.689 0.8411 -1.9962 -2.5968 19841TIP3 H221033 2.526 0.061 8.638 -3.7690 -0.8732 -0.9017 19842TIP3 OH221034 3.929 5.024 2.553 -0.2007 0.2564 0.4356 19842TIP3 H121035 3.866 5.089 2.522 -0.5899 0.3482 1.3934 19842TIP3 H221036 3.891 4.940 2.528 0.2344 0.3641 -0.6755 19843TIP3 OH221037 0.470 1.111 3.300 0.3214 -0.2777 0.6176 19843TIP3 H121038 0.389 1.070 3.329 -0.1518 -0.2693 -0.6777 19843TIP3 H221039 0.498 1.060 3.224 0.2754 1.1513 -0.3811 19844TIP3 OH221040 2.234 9.739 2.691 0.1401 0.2496 0.1918 19844TIP3 H121041 2.324 9.735 2.660 -0.3710 -2.3300 -1.2857 19844TIP3 H221042 2.242 9.746 2.787 1.9891 -1.5240 0.2438 19845TIP3 OH221043 5.874 3.119 8.522 -0.0132 -0.4117 0.4687 19845TIP3 H121044 5.795 3.132 8.574 0.3598 0.0236 0.9438 19845TIP3 H221045 5.849 3.057 8.453 -1.0544 0.5396 -0.0329 19846TIP3 OH221046 9.011 9.973 9.905 0.2230 -0.0868 -0.2430 19846TIP3 H121047 8.935 10.008 9.951 -0.0541 -0.2847 -0.5444 19846TIP3 H221048 8.977 9.947 9.819 0.4860 -0.8067 -0.1302 19847TIP3 OH221049 6.015 1.902 10.201 0.4962 -0.6463 -0.4178 19847TIP3 H121050 6.033 1.811 10.226 -2.4452 -1.5521 -1.1534 19847TIP3 H221051 5.928 1.919 10.237 0.3155 1.3388 -1.6743 19848TIP3 OH221052 8.406 3.398 1.432 -0.3870 0.5044 0.2249 19848TIP3 H121053 8.415 3.311 1.392 -1.6328 0.0513 0.8932 19848TIP3 H221054 8.404 3.458 1.357 2.4857 0.2261 -0.2061 19849TIP3 OH221055 1.654 0.637 2.346 0.5561 0.1058 -0.5945 19849TIP3 H121056 1.722 0.576 2.320 -0.7180 -0.0714 -3.9890 19849TIP3 H221057 1.587 0.582 2.387 -0.1598 -0.7382 -2.7630 19850TIP3 OH221058 6.619 10.263 10.867 1.1781 -0.1921 -0.0492 19850TIP3 H121059 6.586 10.188 10.817 2.3847 -0.1239 -0.9945 19850TIP3 H221060 6.556 10.333 10.849 -0.1794 -1.0284 1.1418 19851TIP3 OH221061 8.430 9.031 10.084 0.3468 -0.2185 0.0307 19851TIP3 H121062 8.445 8.997 9.996 1.3759 -0.7370 0.3921 19851TIP3 H221063 8.375 8.966 10.127 2.1684 -1.4006 0.6646 19852TIP3 OH221064 3.520 8.419 1.346 -0.0105 -0.1127 -0.1202 19852TIP3 H121065 3.546 8.455 1.431 1.2645 0.5274 -0.7418 19852TIP3 H221066 3.556 8.482 1.283 1.0203 -1.7229 -1.1951 19853TIP3 OH221067 1.542 10.943 1.477 0.5503 -0.3275 0.1192 19853TIP3 H121068 1.478 10.880 1.511 0.3621 -0.0670 0.2493 19853TIP3 H221069 1.558 10.915 1.387 -0.8373 0.4597 -0.3968 19854TIP3 OH221070 3.016 3.376 8.296 0.2668 0.2765 1.0976 19854TIP3 H121071 3.025 3.290 8.336 0.7420 0.6011 1.7169 19854TIP3 H221072 2.935 3.411 8.331 0.4629 0.3861 1.4441 19855TIP3 OH221073 7.839 7.938 10.931 0.1973 0.0046 0.3562 19855TIP3 H121074 7.848 7.892 10.848 -0.7723 1.3322 -0.5188 19855TIP3 H221075 7.765 7.997 10.918 -0.5256 -0.3456 2.4346 19856TIP3 OH221076 11.809 0.866 1.463 -0.1818 0.4835 -0.5585 19856TIP3 H121077 11.732 0.878 1.517 0.1544 0.4474 -0.0675 19856TIP3 H221078 11.830 0.773 1.469 -0.2565 0.4434 -0.9045 19857TIP3 OH221079 6.261 7.935 8.520 -0.1725 0.3256 -0.2087 19857TIP3 H121080 6.311 7.923 8.600 -2.2510 0.6943 1.2431 19857TIP3 H221081 6.219 7.850 8.505 -0.8155 0.6225 -0.1386 19858TIP3 OH221082 1.531 3.460 10.555 -0.4427 0.3751 0.3520 19858TIP3 H121083 1.599 3.517 10.518 0.6874 -0.7328 0.6387 19858TIP3 H221084 1.473 3.520 10.602 -0.5939 1.5424 -1.2288 19859TIP3 OH221085 0.984 10.787 10.177 0.9118 0.4275 0.0005 19859TIP3 H121086 0.952 10.748 10.096 1.9748 0.0153 -0.2411 19859TIP3 H221087 1.062 10.736 10.199 2.7293 2.7210 -0.6345 19860TIP3 OH221088 10.837 10.925 11.049 0.2921 -0.6285 -0.6521 19860TIP3 H121089 10.749 10.963 11.050 0.2437 -0.7485 0.2230 19860TIP3 H221090 10.840 10.874 10.968 -0.7458 -1.3169 -0.2766 19861TIP3 OH221091 0.385 2.219 10.895 -0.6288 0.4278 0.0625 19861TIP3 H121092 0.362 2.300 10.941 -2.1348 -0.0647 0.2394 19861TIP3 H221093 0.479 2.208 10.912 -0.8550 0.9521 1.9462 19862TIP3 OH221094 2.337 10.908 0.842 0.2743 0.5080 0.7933 19862TIP3 H121095 2.425 10.946 0.839 0.8671 -0.8164 -1.8599 19862TIP3 H221096 2.351 10.816 0.863 -0.6127 0.5160 1.4948 19863TIP3 OH221097 2.263 1.609 10.403 0.5231 0.0687 -0.4914 19863TIP3 H121098 2.254 1.638 10.312 -1.2048 -0.5567 -0.5611 19863TIP3 H221099 2.201 1.663 10.452 0.4865 -0.4888 0.0896 19864TIP3 OH221100 10.907 10.752 8.300 -0.3563 0.0401 -0.1974 19864TIP3 H121101 10.837 10.759 8.235 -2.5660 -2.7476 1.6411 19864TIP3 H221102 10.863 10.763 8.384 2.0357 1.3856 0.9803 19865TIP3 OH221103 2.995 6.876 10.831 -0.2644 -0.3386 -0.6796 19865TIP3 H121104 3.020 6.938 10.899 -0.4747 -1.1558 0.1615 19865TIP3 H221105 3.055 6.802 10.842 -1.2840 -1.1452 -0.3813 19866TIP3 OH221106 4.506 9.939 8.888 0.4835 -0.5356 -0.4570 19866TIP3 H121107 4.568 9.957 8.818 1.1295 0.8137 0.4027 19866TIP3 H221108 4.547 9.869 8.939 0.2561 -1.1529 -1.1036 19867TIP3 OH221109 4.259 4.675 4.429 0.1578 0.0044 0.2656 19867TIP3 H121110 4.265 4.708 4.340 1.1581 1.4701 0.8440 19867TIP3 H221111 4.326 4.606 4.434 0.1673 -0.0097 -0.0855 19868TIP3 OH221112 1.311 4.775 10.149 -0.2842 -0.4782 0.4163 19868TIP3 H121113 1.350 4.721 10.218 0.5876 0.0222 0.3322 19868TIP3 H221114 1.372 4.766 10.075 -0.4914 0.0676 0.1765 19869TIP3 OH221115 0.051 3.916 2.533 -0.0614 -0.2790 0.0770 19869TIP3 H121116 0.057 3.994 2.588 3.3663 1.8004 -2.8406 19869TIP3 H221117 12.125 3.905 2.517 -0.7596 2.2515 1.8543 19870TIP3 OH221118 1.752 7.474 0.161 -0.2968 0.0540 0.9821 19870TIP3 H121119 1.677 7.429 0.201 -1.9668 0.1420 -1.8543 19870TIP3 H221120 1.731 7.567 0.166 0.3106 0.1814 1.3887 19871TIP3 OH221121 4.569 7.024 1.478 0.1050 0.3516 -0.3521 19871TIP3 H121122 4.572 7.073 1.395 0.1821 -2.1255 -1.9030 19871TIP3 H221123 4.632 6.953 1.465 1.0958 0.6218 2.3837 19872TIP3 OH221124 11.403 3.645 0.487 0.0229 -0.2006 0.3200 19872TIP3 H121125 11.477 3.697 0.455 0.8058 -0.4732 1.6357 19872TIP3 H221126 11.401 3.569 0.430 1.1108 -0.4580 0.6133 19873TIP3 OH221127 0.043 8.211 2.444 0.0735 -0.6516 0.3222 19873TIP3 H121128 0.047 8.120 2.476 -1.8895 -1.4344 -1.3995 19873TIP3 H221129 0.008 8.203 2.355 1.3140 1.7240 -0.4417 19874TIP3 OH221130 0.106 7.061 8.257 0.2326 -0.1791 -0.4255 19874TIP3 H121131 0.194 7.063 8.221 -0.2256 0.6937 -1.5413 19874TIP3 H221132 0.106 7.127 8.326 0.5826 -0.5360 -0.0775 19875TIP3 OH221133 5.253 6.940 10.069 -0.3122 -0.2295 0.0943 19875TIP3 H121134 5.183 6.935 10.134 -0.0462 -1.2457 0.3223 19875TIP3 H221135 5.330 6.906 10.115 0.8517 2.7053 0.5102 19876TIP3 OH221136 11.808 5.951 4.132 -0.2204 0.4160 -0.0176 19876TIP3 H121137 11.813 5.877 4.072 -2.3913 0.9170 -0.9356 19876TIP3 H221138 11.725 5.994 4.110 -0.2447 1.6542 2.1844 19877TIP3 OH221139 12.028 6.669 3.339 0.2657 -0.2351 -0.1496 19877TIP3 H121140 12.028 6.685 3.434 -0.6178 -2.9838 0.4068 19877TIP3 H221141 12.114 6.700 3.310 0.0911 1.8059 1.2814 19878TIP3 OH221142 3.056 1.861 7.579 -0.0008 -0.3965 0.0397 19878TIP3 H121143 3.124 1.815 7.530 1.3317 -0.5161 1.9017 19878TIP3 H221144 3.082 1.953 7.578 1.0122 -0.6139 1.9057 19879TIP3 OH221145 9.029 0.589 8.898 -0.3330 0.2712 -0.4608 19879TIP3 H121146 9.044 0.495 8.914 -0.6400 0.1748 -0.7088 19879TIP3 H221147 8.959 0.590 8.833 -0.2199 0.6752 -0.5748 19880TIP3 OH221148 5.499 1.450 2.273 0.3709 0.6090 0.4285 19880TIP3 H121149 5.416 1.425 2.314 0.7803 0.7363 1.3627 19880TIP3 H221150 5.508 1.390 2.199 0.9803 -1.5875 2.1702 19881TIP3 OH221151 1.490 2.659 0.824 0.4940 0.2864 0.0477 19881TIP3 H121152 1.426 2.588 0.816 0.7031 0.2352 -1.5448 19881TIP3 H221153 1.574 2.619 0.805 1.1660 0.2238 2.7397 19882TIP3 OH221154 0.228 8.755 8.702 -0.1784 -0.2064 -0.0065 19882TIP3 H121155 0.274 8.679 8.667 1.0645 0.1148 0.8600 19882TIP3 H221156 0.191 8.725 8.785 -0.1023 -0.0020 0.1028 19883TIP3 OH221157 1.570 6.497 0.244 -0.0961 0.2649 0.1676 19883TIP3 H121158 1.545 6.575 0.196 1.1120 0.5253 -0.0787 19883TIP3 H221159 1.530 6.425 0.195 -1.4549 0.7229 0.5592 19884TIP3 OH221160 6.819 0.253 10.060 0.3661 -0.1365 0.4082 19884TIP3 H121161 6.842 0.244 10.152 0.8175 3.3444 0.7825 19884TIP3 H221162 6.725 0.236 10.057 0.7626 -2.9144 0.9290 19885TIP3 OH221163 0.840 8.128 10.432 0.3453 -0.5465 -0.1140 19885TIP3 H121164 0.819 8.149 10.341 1.4949 -0.9739 -0.4956 19885TIP3 H221165 0.756 8.102 10.470 -0.1197 -0.5553 -1.1002 19886TIP3 OH221166 9.041 11.956 10.740 0.1165 0.0309 -0.5732 19886TIP3 H121167 8.957 11.957 10.786 -0.2731 1.1171 -1.2707 19886TIP3 H221168 9.106 11.963 10.810 -0.4795 2.1218 -0.1496 19887TIP3 OH221169 4.221 3.014 10.098 0.0320 0.3492 -0.3547 19887TIP3 H121170 4.307 2.979 10.120 -0.2861 0.2264 0.7192 19887TIP3 H221171 4.209 2.989 10.006 1.6637 1.4733 -0.9197 19888TIP3 OH221172 4.309 7.609 8.910 -0.2564 -0.2495 0.0972 19888TIP3 H121173 4.333 7.566 8.828 0.2919 0.1309 0.0543 19888TIP3 H221174 4.392 7.639 8.947 -0.4748 -0.6607 0.9327 19889TIP3 OH221175 2.526 2.200 9.855 0.5722 0.2626 -0.2406 19889TIP3 H121176 2.618 2.172 9.859 0.8297 0.9932 -0.8762 19889TIP3 H221177 2.506 2.204 9.762 0.0813 0.7246 -0.1217 19890TIP3 OH221178 11.408 2.336 2.194 -0.3147 0.0986 0.3493 19890TIP3 H121179 11.329 2.285 2.174 -2.1536 2.0563 2.1481 19890TIP3 H221180 11.425 2.318 2.286 0.2948 1.0088 0.4254 19891TIP3 OH221181 6.508 9.834 1.428 0.0554 0.2736 0.2386 19891TIP3 H121182 6.502 9.927 1.450 -1.3863 0.0735 0.7579 19891TIP3 H221183 6.511 9.790 1.513 2.4502 -0.1064 0.0338 19892TIP3 OH221184 5.392 3.405 8.293 -0.0756 -0.3006 -0.3152 19892TIP3 H121185 5.457 3.472 8.270 0.4552 -0.9688 -0.7888 19892TIP3 H221186 5.384 3.412 8.388 1.1210 -0.5873 -0.1741 19893TIP3 OH221187 7.700 1.126 1.352 0.0674 0.1482 0.4018 19893TIP3 H121188 7.676 1.195 1.290 -1.0446 -0.4684 0.1140 19893TIP3 H221189 7.774 1.081 1.312 0.6412 1.0171 0.4750 19894TIP3 OH221190 7.559 10.035 0.572 0.2642 0.1925 -0.4669 19894TIP3 H121191 7.472 9.994 0.564 0.5464 -0.6323 0.4972 19894TIP3 H221192 7.562 10.066 0.663 0.9959 0.1732 -0.4815 19895TIP3 OH221193 6.759 7.403 8.732 0.8560 0.0808 0.0181 19895TIP3 H121194 6.854 7.417 8.730 0.9406 -0.5110 -0.6192 19895TIP3 H221195 6.749 7.308 8.726 0.2264 0.1241 0.3259 19896TIP3 OH221196 3.360 0.991 1.503 -0.3744 0.2599 0.1507 19896TIP3 H121197 3.454 1.006 1.495 -0.5285 1.4837 0.3611 19896TIP3 H221198 3.342 0.915 1.448 0.4353 1.1664 -1.4110 19897TIP3 OH221199 0.058 8.512 8.084 0.6632 0.3179 0.3561 19897TIP3 H121200 0.031 8.437 8.030 0.3866 1.1366 -0.6915 19897TIP3 H221201 12.155 8.522 8.148 0.4662 -0.0231 0.1922 19898TIP3 OH221202 11.613 7.145 6.786 -0.0301 0.4191 -0.2597 19898TIP3 H121203 11.648 7.220 6.738 1.3189 0.6838 1.0492 19898TIP3 H221204 11.533 7.121 6.739 0.1859 1.8810 -1.4434 19899TIP3 OH221205 9.720 11.200 2.820 -0.4637 -0.2803 0.2682 19899TIP3 H121206 9.701 11.151 2.740 2.8628 2.4631 -2.4996 19899TIP3 H221207 9.779 11.143 2.869 -0.3538 -0.9195 -0.5799 19900TIP3 OH221208 6.025 4.944 10.805 0.1380 0.1953 0.0401 19900TIP3 H121209 5.997 4.972 10.893 -1.5779 0.9768 -0.6972 19900TIP3 H221210 5.962 4.985 10.746 -0.4204 -2.5017 -1.4024 19901TIP3 OH221211 11.573 2.567 1.660 0.0973 0.1735 -0.3211 19901TIP3 H121212 11.502 2.601 1.713 0.3789 -0.2853 0.3687 19901TIP3 H221213 11.650 2.571 1.717 0.1678 -1.4561 -0.2403 19902TIP3 OH221214 5.814 5.199 1.813 0.2376 -0.1348 -0.0001 19902TIP3 H121215 5.844 5.112 1.841 -0.7917 -1.0561 -1.5786 19902TIP3 H221216 5.888 5.236 1.767 0.7975 -0.0041 0.9670 19903TIP3 OH221217 6.184 3.978 1.769 0.6339 0.1402 -0.0345 19903TIP3 H121218 6.118 3.910 1.757 -1.4875 2.3042 -1.4517 19903TIP3 H221219 6.191 3.987 1.864 -0.3057 -0.8959 0.1597 19904TIP3 OH221220 3.448 12.041 2.911 0.1863 0.0152 -0.3038 19904TIP3 H121221 3.507 11.969 2.892 -0.0763 0.5183 -3.8946 19904TIP3 H221222 3.360 12.004 2.902 0.0313 0.3242 -0.0977 19905TIP3 OH221223 0.746 5.930 9.950 0.5699 0.7484 0.4504 19905TIP3 H121224 0.810 5.869 9.913 -0.4741 0.6937 -1.3791 19905TIP3 H221225 0.670 5.876 9.969 0.0559 1.2677 -0.0968 19906TIP3 OH221226 4.813 11.349 4.088 -0.3901 0.0408 0.0035 19906TIP3 H121227 4.854 11.362 4.174 1.1557 -0.5156 -0.6194 19906TIP3 H221228 4.810 11.254 4.077 -0.3661 0.1163 -0.6687 19907TIP3 OH221229 6.623 9.275 0.348 0.1156 -0.0765 0.1642 19907TIP3 H121230 6.554 9.244 0.406 -0.3322 -2.0717 -1.3338 19907TIP3 H221231 6.584 9.274 0.260 1.2898 1.1805 -0.4290 19908TIP3 OH221232 9.387 5.081 7.516 -0.4514 0.4918 -0.0014 19908TIP3 H121233 9.341 4.998 7.529 -0.6648 0.6804 0.4338 19908TIP3 H221234 9.369 5.104 7.424 0.1653 -0.2828 -0.3317 19909TIP3 OH221235 10.808 9.753 9.944 0.1592 -0.0981 0.0344 19909TIP3 H121236 10.815 9.701 10.024 0.4919 -0.1735 -0.0416 19909TIP3 H221237 10.810 9.844 9.974 0.5968 -0.1250 0.0870 19910TIP3 OH221238 3.212 1.371 8.983 0.6592 -0.0176 0.0799 19910TIP3 H121239 3.267 1.395 8.909 1.4344 1.4243 1.0675 19910TIP3 H221240 3.267 1.314 9.037 0.9449 0.7938 0.6734 19911TIP3 OH221241 1.605 2.312 9.503 0.0975 0.3054 0.5083 19911TIP3 H121242 1.695 2.284 9.520 0.0600 -0.7790 -0.8988 19911TIP3 H221243 1.614 2.393 9.452 0.2483 0.6736 1.1074 19912TIP3 OH221244 5.832 4.375 9.805 0.6130 -0.3087 -0.1565 19912TIP3 H121245 5.877 4.389 9.722 0.2151 -0.5303 -0.4112 19912TIP3 H221246 5.750 4.424 9.796 0.3860 -0.6673 -0.0497 19913TIP3 OH221247 9.113 5.030 9.160 -0.2020 0.0745 0.4224 19913TIP3 H121248 9.177 4.963 9.135 0.6949 0.4202 1.6843 19913TIP3 H221249 9.109 5.089 9.085 -1.0006 -1.3642 -0.7133 19914TIP3 OH221250 8.692 1.193 2.723 0.1750 0.2366 -0.2673 19914TIP3 H121251 8.609 1.239 2.710 0.6327 1.2480 0.2979 19914TIP3 H221252 8.723 1.176 2.634 -0.5682 -0.0499 -0.4858 19915TIP3 OH221253 1.879 11.065 2.791 -0.2367 0.0543 0.4652 19915TIP3 H121254 1.835 11.085 2.708 0.9327 0.4753 -0.0625 19915TIP3 H221255 1.881 11.148 2.838 -0.4356 -0.0753 0.7089 19916TIP3 OH221256 5.411 7.609 2.749 0.0154 0.4337 -0.4700 19916TIP3 H121257 5.485 7.549 2.736 -2.4838 -2.5640 -2.1377 19916TIP3 H221258 5.437 7.688 2.700 1.5575 -1.0533 -2.2441 19917TIP3 OH221259 4.065 8.638 2.420 -0.4014 -0.0735 -0.2850 19917TIP3 H121260 4.010 8.567 2.388 -1.2646 1.1439 -1.6676 19917TIP3 H221261 4.105 8.675 2.341 1.5209 -0.1971 0.5891 19918TIP3 OH221262 9.637 11.730 0.040 0.3075 0.1036 0.2870 19918TIP3 H121263 9.718 11.778 0.054 0.8539 -0.8168 0.3862 19918TIP3 H221264 9.572 11.774 0.095 0.8601 0.5439 0.5886 19919TIP3 OH221265 5.926 6.468 0.576 0.4559 -0.0676 -0.6918 19919TIP3 H121266 5.843 6.426 0.599 0.8079 -0.2455 0.2677 19919TIP3 H221267 5.993 6.405 0.601 0.9690 0.8523 0.3053 19920TIP3 OH221268 9.999 9.297 9.058 0.3619 -0.2135 0.1303 19920TIP3 H121269 10.040 9.316 8.973 -0.9848 1.2989 -0.2256 19920TIP3 H221270 9.925 9.240 9.037 -0.0845 0.3125 0.2442 19921TIP3 OH221271 2.979 9.830 10.573 -0.5848 -0.3020 0.5551 19921TIP3 H121272 2.991 9.882 10.494 -3.1066 -2.2752 -1.2762 19921TIP3 H221273 3.068 9.813 10.605 0.5654 -0.1888 -2.3589 19922TIP3 OH221274 1.556 4.781 9.535 0.5045 0.5179 -0.0973 19922TIP3 H121275 1.605 4.849 9.582 0.1756 -0.0428 1.1012 19922TIP3 H221276 1.524 4.825 9.456 0.1203 1.8209 0.7539 19923TIP3 OH221277 5.971 1.464 8.283 -0.1878 0.3461 -0.0578 19923TIP3 H121278 5.891 1.459 8.334 -0.3124 0.2298 -0.2607 19923TIP3 H221279 6.031 1.516 8.336 0.3817 -1.4443 1.1322 19924TIP3 OH221280 4.024 0.656 1.887 -0.2239 -0.5475 -0.1088 19924TIP3 H121281 4.006 0.720 1.955 -1.1103 0.5837 -1.3531 19924TIP3 H221282 4.104 0.612 1.915 0.1348 0.7732 1.0177 19925TIP3 OH221283 1.703 5.759 8.147 0.1444 -0.3054 0.0528 19925TIP3 H121284 1.743 5.746 8.233 2.9597 2.0328 -0.7680 19925TIP3 H221285 1.659 5.843 8.153 -0.5459 -0.6102 -0.5311 19926TIP3 OH221286 3.057 8.059 1.995 -0.3918 0.1579 -0.4136 19926TIP3 H121287 2.980 8.041 2.049 -0.1239 -1.3354 -0.4727 19926TIP3 H221288 3.039 8.143 1.954 -2.7373 -0.8611 -1.6802 19927TIP3 OH221289 6.360 3.554 9.509 -0.1945 -0.3403 -0.1854 19927TIP3 H121290 6.400 3.509 9.582 0.4466 -0.7373 -0.7713 19927TIP3 H221291 6.370 3.647 9.529 -0.6801 -0.4398 0.5719 19928TIP3 OH221292 0.999 6.912 3.126 0.6291 -0.4793 -0.4906 19928TIP3 H121293 1.061 6.887 3.058 -0.4857 -2.4456 -0.8600 19928TIP3 H221294 1.050 6.907 3.208 1.6361 0.6314 -1.0256 19929TIP3 OH221295 6.609 4.362 10.106 -0.0048 0.9441 -0.0274 19929TIP3 H121296 6.555 4.429 10.149 1.0338 0.8298 1.5333 19929TIP3 H221297 6.557 4.282 10.112 0.0871 0.9496 0.9730 19930TIP3 OH221298 2.930 10.918 10.780 0.1602 -0.8026 -0.2288 19930TIP3 H121299 2.836 10.930 10.792 0.3968 -0.4185 1.4800 19930TIP3 H221300 2.940 10.899 10.687 -1.6076 -0.9056 -0.4284 19931TIP3 OH221301 7.768 1.142 3.098 -0.6014 -0.5497 -0.5896 19931TIP3 H121302 7.680 1.181 3.103 0.2715 1.5786 -0.6570 19931TIP3 H221303 7.813 1.194 3.031 0.6499 -1.7678 -0.7295 19932TIP3 OH221304 11.868 11.111 2.140 -0.2703 -0.2831 0.2624 19932TIP3 H121305 11.961 11.100 2.118 -0.7565 -1.9178 -1.2527 19932TIP3 H221306 11.840 11.187 2.089 0.0285 -0.3599 -0.0213 19933TIP3 OH221307 4.403 12.123 0.755 -0.2204 -0.0482 0.0055 19933TIP3 H121308 4.481 0.003 0.784 -1.6078 1.4582 1.4327 19933TIP3 H221309 4.368 0.008 0.683 0.4303 -1.1280 -1.1586 19934TIP3 OH221310 0.269 1.693 0.448 0.9347 -0.5342 0.3909 19934TIP3 H121311 0.360 1.705 0.475 0.9345 0.2585 0.0783 19934TIP3 H221312 0.256 1.599 0.446 1.7817 -0.6543 0.3370 19935TIP3 OH221313 7.152 12.017 1.531 0.9161 -0.5735 -0.1386 19935TIP3 H121314 7.152 11.928 1.568 2.2454 -0.3493 0.4265 19935TIP3 H221315 7.188 12.072 1.600 -1.8048 0.7972 0.3387 19936TIP3 OH221316 9.415 4.449 0.791 0.0056 0.0807 0.1140 19936TIP3 H121317 9.385 4.496 0.713 1.5982 1.4163 0.2547 19936TIP3 H221318 9.430 4.518 0.856 1.9178 -0.6343 0.5014 19937TIP3 OH221319 4.097 11.229 10.665 -0.6283 -0.1646 0.4492 19937TIP3 H121320 4.034 11.156 10.668 -1.9991 0.9814 0.8425 19937TIP3 H221321 4.097 11.257 10.574 -1.3344 0.3471 0.5965 19938TIP3 OH221322 4.557 10.083 3.456 -0.1749 -0.3101 -0.0769 19938TIP3 H121323 4.625 10.017 3.447 0.2412 0.0557 0.3508 19938TIP3 H221324 4.545 10.093 3.551 0.5340 1.0042 -0.1015 19939TIP3 OH221325 7.514 2.201 3.229 -0.4853 0.4561 -0.3356 19939TIP3 H121326 7.460 2.229 3.155 -1.1907 1.0724 0.3872 19939TIP3 H221327 7.596 2.250 3.218 -0.9266 1.2341 -0.2263 19940TIP3 OH221328 11.307 8.424 6.958 -0.1429 -0.4207 0.8174 19940TIP3 H121329 11.323 8.485 6.886 0.5994 -3.3162 -1.7046 19940TIP3 H221330 11.213 8.430 6.976 -0.0895 1.3473 0.6195 19941TIP3 OH221331 9.688 11.204 0.663 -0.7121 0.1290 0.4860 19941TIP3 H121332 9.719 11.119 0.693 -0.3183 0.6149 1.4873 19941TIP3 H221333 9.617 11.226 0.723 -1.9236 -0.2167 -0.7658 19942TIP3 OH221334 1.685 11.125 7.539 0.1378 -0.3737 -0.3071 19942TIP3 H121335 1.647 11.044 7.505 0.2873 -0.5243 -0.1160 19942TIP3 H221336 1.611 11.173 7.577 0.3148 -1.2125 1.1611 19943TIP3 OH221337 3.171 2.453 0.700 0.5210 -0.3339 -0.4979 19943TIP3 H121338 3.078 2.433 0.689 0.2819 1.1339 -1.4130 19943TIP3 H221339 3.194 2.413 0.784 -1.1572 -0.0127 0.1772 19944TIP3 OH221340 8.848 6.520 0.213 0.3154 -0.3947 0.0160 19944TIP3 H121341 8.896 6.568 0.145 -3.0603 1.2204 -1.4391 19944TIP3 H221342 8.802 6.451 0.166 -0.7485 -0.3205 0.9220 19945TIP3 OH221343 1.399 10.625 9.148 0.7362 -0.1124 -0.1612 19945TIP3 H121344 1.450 10.683 9.204 -0.2406 -0.4196 1.0823 19945TIP3 H221345 1.309 10.636 9.177 0.4162 -1.5770 -0.4932 19946TIP3 OH221346 11.493 3.230 2.710 -0.3553 0.7572 -0.3312 19946TIP3 H121347 11.447 3.311 2.690 -0.2905 0.7939 -0.3292 19946TIP3 H221348 11.429 3.178 2.759 -0.4442 0.7494 -0.4559 19947TIP3 OH221349 1.510 8.232 10.723 0.1181 -0.1445 1.0741 19947TIP3 H121350 1.503 8.309 10.667 0.8046 -0.2561 0.8307 19947TIP3 H221351 1.515 8.159 10.663 1.3853 -0.2245 1.2544 19948TIP3 OH221352 10.540 9.270 0.250 0.3313 0.0058 -0.5387 19948TIP3 H121353 10.529 9.270 0.345 -1.7067 -0.9580 -0.7203 19948TIP3 H221354 10.635 9.273 0.237 0.6717 -0.3012 1.5272 19949TIP3 OH221355 0.097 5.085 11.042 0.1886 -0.2864 -0.5107 19949TIP3 H121356 0.169 5.059 10.985 0.4273 0.2607 -0.4652 19949TIP3 H221357 0.133 5.156 0.028 -0.2170 -0.3827 -0.1036 19950TIP3 OH221358 1.977 2.708 8.702 -0.4241 -0.1587 -0.5729 19950TIP3 H121359 1.946 2.706 8.792 2.1416 0.2500 0.4231 19950TIP3 H221360 2.001 2.617 8.683 2.0202 0.2045 0.3983 19951TIP3 OH221361 5.449 6.346 0.974 -0.3225 -0.4583 0.5103 19951TIP3 H121362 5.512 6.291 1.020 1.4807 -0.0194 -1.2694 19951TIP3 H221363 5.419 6.293 0.900 0.6125 0.5051 -0.6005 19952TIP3 OH221364 9.739 3.387 9.037 -0.1083 -0.7009 0.8753 19952TIP3 H121365 9.794 3.354 9.108 1.5538 -2.8474 -1.2346 19952TIP3 H221366 9.799 3.404 8.965 -1.8236 0.4314 -0.3852 19953TIP3 OH221367 8.351 10.996 0.555 -0.3233 0.5933 -0.8518 19953TIP3 H121368 8.270 11.039 0.583 -0.8273 -0.0627 -1.2827 19953TIP3 H221369 8.323 10.911 0.523 0.8742 -1.0406 2.0978 19954TIP3 OH221370 4.297 8.233 1.108 0.0094 -0.2317 0.2707 19954TIP3 H121371 4.341 8.183 1.039 -0.0711 1.0367 -0.7266 19954TIP3 H221372 4.355 8.225 1.184 1.2715 0.2191 -0.6088 19955TIP3 OH221373 2.756 2.400 8.531 0.6055 0.4024 0.1444 19955TIP3 H121374 2.763 2.494 8.513 -1.0662 0.3185 -1.1859 19955TIP3 H221375 2.696 2.394 8.605 0.5008 0.3839 0.0590 19956TIP3 OH221376 4.335 4.722 1.851 0.1435 -0.1828 -0.5349 19956TIP3 H121377 4.424 4.699 1.877 0.6603 -1.9894 -3.4091 19956TIP3 H221378 4.338 4.816 1.834 0.9969 0.1158 1.0946 19957TIP3 OH221379 0.522 3.061 10.108 -0.4511 0.3707 -0.0706 19957TIP3 H121380 0.598 3.091 10.158 -0.2537 -0.4377 0.1294 19957TIP3 H221381 0.532 2.966 10.104 -0.6397 0.3809 -1.3551 19958TIP3 OH221382 1.597 8.796 2.618 0.0900 -0.0238 -0.4190 19958TIP3 H121383 1.630 8.860 2.555 0.6995 -0.2327 -0.3167 19958TIP3 H221384 1.676 8.757 2.656 -0.2720 -1.3596 -1.0191 19959TIP3 OH221385 11.975 1.903 3.000 -0.4841 0.4637 -0.2925 19959TIP3 H121386 11.961 1.809 2.995 -0.4598 0.4187 0.3954 19959TIP3 H221387 12.046 1.913 3.064 -0.0071 0.9080 -0.8808 19960TIP3 OH221388 11.262 9.946 9.474 -0.2338 -0.3150 -0.4147 19960TIP3 H121389 11.261 9.852 9.495 -1.1470 -0.5212 -1.3259 19960TIP3 H221390 11.248 9.950 9.380 -0.5650 0.7504 -0.3359 19961TIP3 OH221391 10.758 1.103 0.134 0.2240 -0.2781 -0.1837 19961TIP3 H121392 10.726 1.015 0.114 -0.4337 -0.2619 0.7221 19961TIP3 H221393 10.835 1.113 0.079 0.2605 -1.3933 -0.3704 19962TIP3 OH221394 10.025 10.551 0.553 -0.1327 -0.4072 -0.4592 19962TIP3 H121395 10.001 10.569 0.462 -1.9353 0.1319 0.0783 19962TIP3 H221396 10.022 10.637 0.596 -2.0162 -0.9860 0.6763 19963TIP3 OH221397 1.579 3.444 0.782 0.1919 -0.1825 -0.1539 19963TIP3 H121398 1.522 3.375 0.816 0.0848 0.5479 1.2307 19963TIP3 H221399 1.587 3.425 0.689 -1.4302 -0.9283 -0.1709 19964TIP3 OH221400 10.298 1.649 0.216 -0.4978 -0.7894 0.0128 19964TIP3 H121401 10.360 1.722 0.213 -0.5296 -0.7123 0.8582 19964TIP3 H221402 10.337 1.581 0.163 -0.2887 -0.2894 -0.4871 19965TIP3 OH221403 12.037 8.915 10.267 -0.1271 0.5415 -0.1016 19965TIP3 H121404 11.958 8.914 10.213 -1.4773 0.1089 1.7594 19965TIP3 H221405 12.091 8.844 10.232 -0.5170 0.9015 -1.4645 19966TIP3 OH221406 2.450 9.184 1.458 -0.8854 -0.1285 0.7063 19966TIP3 H121407 2.533 9.140 1.440 -0.7280 0.2572 0.4779 19966TIP3 H221408 2.405 9.125 1.520 -0.3585 -0.2405 0.9955 19967TIP3 OH221409 4.387 12.117 10.624 0.1419 -0.3209 -0.4519 19967TIP3 H121410 4.451 12.097 10.692 -0.2421 1.3956 0.4705 19967TIP3 H221411 4.303 12.094 10.662 -0.0948 0.8622 -0.2319 19968TIP3 OH221412 0.661 7.138 2.248 0.3186 -0.2344 0.8390 19968TIP3 H121413 0.682 7.132 2.341 -0.2895 0.0797 0.9997 19968TIP3 H221414 0.743 7.115 2.203 0.7568 0.1185 1.4482 19969TIP3 OH221415 1.319 7.115 8.382 0.6922 0.4150 -0.2805 19969TIP3 H121416 1.380 7.056 8.340 -0.5888 -0.3735 -1.1077 19969TIP3 H221417 1.320 7.089 8.474 0.4352 -0.6670 -0.5688 19970TIP3 OH221418 7.568 0.297 7.606 -0.3573 -0.3365 -0.6033 19970TIP3 H121419 7.500 0.292 7.538 0.4223 0.8590 -1.5121 19970TIP3 H221420 7.544 0.229 7.668 -1.8039 -0.6426 -1.4377 19971TIP3 OH221421 9.997 3.925 9.190 0.1256 0.0934 -0.8391 19971TIP3 H121422 9.965 4.009 9.158 0.4860 0.3695 -0.4905 19971TIP3 H221423 9.957 3.916 9.277 1.7649 0.9404 0.0644 19972TIP3 OH221424 0.990 1.868 9.693 -0.5738 -0.1930 -0.0397 19972TIP3 H121425 0.936 1.824 9.759 -0.3554 -0.2751 0.0876 19972TIP3 H221426 0.956 1.957 9.690 -0.0638 0.0476 0.7871 19973TIP3 OH221427 2.318 9.110 10.364 -0.4177 -0.3560 -0.0778 19973TIP3 H121428 2.285 9.021 10.368 -1.8492 0.0867 -1.2284 19973TIP3 H221429 2.268 9.158 10.430 -0.4557 -0.1646 -0.2439 19974TIP3 OH221430 8.374 5.811 0.694 0.1327 0.2542 -0.0060 19974TIP3 H121431 8.393 5.819 0.601 -0.0277 0.7890 0.0013 19974TIP3 H221432 8.287 5.772 0.698 1.1419 -2.1669 -0.0408 19975TIP3 OH221433 1.390 9.767 2.582 0.3666 0.1575 0.2077 19975TIP3 H121434 1.337 9.788 2.659 2.5533 1.4218 1.4554 19975TIP3 H221435 1.470 9.727 2.618 0.3195 -1.7187 -1.6022 19976TIP3 OH221436 0.893 6.416 3.137 0.3708 0.0470 0.5181 19976TIP3 H121437 0.883 6.506 3.105 -0.7865 -0.3013 -0.1727 19976TIP3 H221438 0.983 6.394 3.117 0.2883 0.6036 -0.5589 19977TIP3 OH221439 9.371 8.889 1.144 -0.3928 0.2571 0.0425 19977TIP3 H121440 9.366 8.959 1.079 -0.7897 0.8976 0.7364 19977TIP3 H221441 9.309 8.916 1.212 -1.7871 -1.5616 -0.4159 19978TIP3 OH221442 2.814 11.144 8.983 0.1753 -0.3888 0.3792 19978TIP3 H121443 2.761 11.171 9.058 0.3826 -1.5019 0.9474 19978TIP3 H221444 2.774 11.188 8.908 -0.3321 0.3540 1.0769 19979TIP3 OH221445 6.098 11.794 9.470 1.0252 -0.0774 0.5293 19979TIP3 H121446 6.188 11.823 9.451 0.2121 0.8489 -2.4564 19979TIP3 H221447 6.105 11.699 9.475 1.9422 -0.2002 -1.7823 19980TIP3 OH221448 0.602 3.689 10.547 0.0163 0.1692 -0.5002 19980TIP3 H121449 0.528 3.721 10.599 0.6398 0.5304 0.1735 19980TIP3 H221450 0.588 3.594 10.543 -0.3728 0.2096 -0.2003 19981TIP3 OH221451 5.686 6.462 3.246 -0.4807 -0.1390 0.2844 19981TIP3 H121452 5.640 6.456 3.162 -0.2680 -1.3874 0.2410 19981TIP3 H221453 5.778 6.477 3.222 -0.6992 1.5985 0.3595 19982TIP3 OH221454 9.543 4.441 9.262 0.0731 -0.4751 -0.2572 19982TIP3 H121455 9.624 4.484 9.288 0.2483 -1.3149 0.6365 19982TIP3 H221456 9.569 4.374 9.199 -0.0539 -0.0819 -0.7340 19983TIP3 OH221457 8.356 3.987 0.379 0.1114 -0.0851 -0.2950 19983TIP3 H121458 8.431 3.956 0.329 0.8210 0.5583 0.3418 19983TIP3 H221459 8.354 3.930 0.456 0.4844 0.4536 0.1191 19984TIP3 OH221460 7.611 6.171 8.747 0.1536 0.1235 0.5140 19984TIP3 H121461 7.702 6.182 8.773 -0.2918 3.1575 1.0876 19984TIP3 H221462 7.614 6.106 8.676 2.8176 0.6355 0.0683 19985TIP3 OH221463 6.399 3.273 8.513 -0.0887 -0.3639 0.2371 19985TIP3 H121464 6.469 3.250 8.575 -0.3534 -1.0417 0.2992 19985TIP3 H221465 6.444 3.314 8.440 0.1438 1.3934 1.3031 19986TIP3 OH221466 10.563 1.249 10.643 -0.2292 -0.2767 -0.4991 19986TIP3 H121467 10.552 1.337 10.607 -0.0277 -0.3631 -0.7789 19986TIP3 H221468 10.553 1.191 10.567 -0.8569 -0.5254 -0.2328 19987TIP3 OH221469 7.881 1.501 3.737 -0.0988 0.0717 0.3418 19987TIP3 H121470 7.843 1.539 3.817 -0.5130 0.7230 -0.1522 19987TIP3 H221471 7.972 1.532 3.737 0.0118 -0.2489 0.7578 19988TIP3 OH221472 6.352 2.463 2.000 0.2065 0.0622 -0.0332 19988TIP3 H121473 6.284 2.398 1.987 0.3358 -0.0648 -0.0809 19988TIP3 H221474 6.337 2.529 1.932 -1.5076 1.4410 1.5874 19989TIP3 OH221475 1.374 4.337 10.821 0.2502 0.1530 -0.3897 19989TIP3 H121476 1.320 4.343 10.742 -0.8817 1.8006 0.4559 19989TIP3 H221477 1.462 4.317 10.789 -0.2073 0.6966 -2.0602 19990TIP3 OH221478 10.677 8.549 2.328 0.0272 -0.3547 -0.1876 19990TIP3 H121479 10.695 8.559 2.235 -0.3207 2.7981 -0.0066 19990TIP3 H221480 10.583 8.531 2.332 -0.0562 0.0215 -0.4213 19991TIP3 OH221481 0.920 7.638 2.900 0.0726 0.1361 -0.6353 19991TIP3 H121482 0.959 7.577 2.838 -1.0522 0.1796 -1.4113 19991TIP3 H221483 0.995 7.681 2.941 0.8660 -1.1566 -0.6710 19992TIP3 OH221484 4.256 0.695 7.516 0.1419 0.6325 0.3546 19992TIP3 H121485 4.236 0.636 7.443 -0.6343 0.6188 0.5803 19992TIP3 H221486 4.313 0.762 7.476 -1.0687 1.1818 -0.5092 19993TIP3 OH221487 7.996 9.682 10.206 -0.1119 -0.5824 0.0221 19993TIP3 H121488 7.929 9.737 10.167 -0.6914 -0.8274 0.6612 19993TIP3 H221489 8.038 9.639 10.131 0.0968 0.4245 -0.4578 19994TIP3 OH221490 2.804 4.357 9.136 0.1277 -0.3221 -0.3283 19994TIP3 H121491 2.800 4.282 9.077 -1.4739 -0.7409 0.2614 19994TIP3 H221492 2.894 4.388 9.129 0.6617 -1.9192 -1.0615 19995TIP3 OH221493 8.500 2.908 2.976 0.3731 -0.2119 0.5660 19995TIP3 H121494 8.421 2.904 2.922 0.1007 0.7351 0.8810 19995TIP3 H221495 8.571 2.890 2.916 -0.0720 -1.0484 0.2697 19996TIP3 OH221496 2.987 10.653 0.550 0.2058 0.7113 0.7450 19996TIP3 H121497 3.049 10.655 0.478 0.4659 0.4558 0.9599 19996TIP3 H221498 2.915 10.599 0.518 -1.2845 3.3130 -0.6023 19997TIP3 OH221499 3.515 4.433 3.748 0.0928 -0.1103 0.1925 19997TIP3 H121500 3.495 4.356 3.696 -1.6329 0.3906 0.0486 19997TIP3 H221501 3.500 4.507 3.689 -2.4138 0.4972 1.4442 19998TIP3 OH221502 3.431 5.980 10.490 0.2214 0.4246 -0.4221 19998TIP3 H121503 3.436 5.981 10.585 -0.4204 -2.9068 -0.2429 19998TIP3 H221504 3.354 6.033 10.469 -1.3767 -1.1742 1.1581 19999TIP3 OH221505 2.287 7.987 8.508 -0.0140 -0.1098 -0.0704 19999TIP3 H121506 2.204 7.952 8.541 0.7455 -0.7377 1.2334 19999TIP3 H221507 2.311 7.928 8.437 -0.0627 -0.6762 0.3760 20000TIP3 OH221508 1.578 7.773 2.062 0.1228 -0.0296 -0.3020 20000TIP3 H121509 1.645 7.834 2.094 1.3357 -1.1495 -0.6186 20000TIP3 H221510 1.617 7.735 1.983 -1.4818 0.3052 -1.3024 20001TIP3 OH221511 3.961 1.671 0.023 0.0767 -0.2725 -0.2893 20001TIP3 H121512 3.889 1.651 0.084 0.6483 1.4748 1.0513 20001TIP3 H221513 3.971 1.766 0.029 1.3219 -0.2720 -1.8435 20002TIP3 OH221514 8.658 5.316 9.074 1.0825 0.0537 -0.5783 20002TIP3 H121515 8.638 5.410 9.071 -0.0940 -0.1991 -3.0703 20002TIP3 H221516 8.578 5.274 9.043 1.6610 -1.7946 0.3243 20003TIP3 OH221517 3.789 7.299 1.402 0.4693 0.4334 0.2990 20003TIP3 H121518 3.795 7.391 1.375 -0.7222 0.6912 0.8262 20003TIP3 H221519 3.855 7.254 1.350 0.0534 1.3395 -1.0721 20004TIP3 OH221520 9.910 1.653 8.736 0.2913 -0.2730 -0.2130 20004TIP3 H121521 10.002 1.682 8.735 0.6873 -1.4833 -0.3934 20004TIP3 H221522 9.887 1.649 8.829 1.4788 -3.0374 0.0742 20005TIP3 OH221523 7.023 3.093 3.242 -0.3099 0.0771 -0.7752 20005TIP3 H121524 7.040 3.170 3.297 0.0263 1.1102 -2.2589 20005TIP3 H221525 7.107 3.048 3.236 -1.2084 -2.6411 3.1420 20006TIP3 OH221526 1.416 10.425 2.240 -0.5552 0.1923 0.4092 20006TIP3 H121527 1.332 10.430 2.286 -0.1201 0.6574 1.1725 20006TIP3 H221528 1.481 10.418 2.310 0.3008 2.9546 0.0021 20007TIP3 OH221529 3.540 9.735 9.163 0.5274 0.3983 0.1534 20007TIP3 H121530 3.489 9.659 9.191 -0.9539 1.1775 -0.3559 20007TIP3 H221531 3.569 9.775 9.245 -0.0382 0.1768 0.4684 20008TIP3 OH221532 8.939 10.951 1.889 -0.1215 0.2129 0.2910 20008TIP3 H121533 8.968 10.883 1.950 -1.4159 -1.5319 -0.9120 20008TIP3 H221534 9.000 10.944 1.815 -0.5675 -0.0260 -0.0613 20009TIP3 OH221535 1.328 3.237 8.230 0.5497 0.0587 -0.1042 20009TIP3 H121536 1.302 3.329 8.235 0.5707 0.2498 -2.4158 20009TIP3 H221537 1.246 3.188 8.228 0.5072 0.1323 -0.1654 20010TIP3 OH221538 1.529 8.434 2.429 -0.2612 0.0734 -0.3344 20010TIP3 H121539 1.543 8.340 2.418 0.9521 -0.0340 1.5733 20010TIP3 H221540 1.497 8.443 2.519 -1.6952 1.3906 -0.9320 20011TIP3 OH221541 2.683 2.634 9.534 0.4275 0.1119 -0.3187 20011TIP3 H121542 2.727 2.572 9.592 -0.0716 -0.3591 -0.4366 20011TIP3 H221543 2.682 2.716 9.583 0.6040 -0.1100 0.0599 20012TIP3 OH221544 6.762 0.978 0.294 0.2665 0.9299 0.4752 20012TIP3 H121545 6.803 0.892 0.305 -2.1696 -0.2999 0.6700 20012TIP3 H221546 6.794 1.009 0.210 1.0916 -0.2344 0.3257 20013TIP3 OH221547 5.187 6.565 1.705 -0.4299 -0.1600 -0.0477 20013TIP3 H121548 5.251 6.597 1.642 -0.6929 -0.4063 -0.4475 20013TIP3 H221549 5.140 6.495 1.658 -0.3165 -0.6669 0.5785 20014TIP3 OH221550 10.659 1.378 0.970 -0.3424 -0.1181 0.2485 20014TIP3 H121551 10.687 1.310 1.030 1.8225 0.1174 -0.4085 20014TIP3 H221552 10.652 1.334 0.885 2.3939 0.6476 -0.4625 20015TIP3 OH221553 10.477 3.399 0.683 -0.5820 -0.4791 -0.2486 20015TIP3 H121554 10.464 3.476 0.739 2.5248 1.0119 -1.3391 20015TIP3 H221555 10.527 3.338 0.737 0.0313 -0.2009 -0.4927 20016TIP3 OH221556 10.053 5.289 1.426 -0.4918 0.0319 0.2910 20016TIP3 H121557 10.073 5.305 1.334 0.7320 -0.7761 0.3822 20016TIP3 H221558 9.968 5.330 1.441 0.3136 2.1896 -0.6244 20017TIP3 OH221559 8.127 10.861 2.650 0.0119 0.2560 0.3539 20017TIP3 H121560 8.206 10.814 2.676 1.5882 2.0961 -0.8583 20017TIP3 H221561 8.097 10.903 2.731 0.5961 0.0242 0.6978 20018TIP3 OH221562 7.469 0.380 9.589 -0.3741 -0.4865 0.1054 20018TIP3 H121563 7.447 0.459 9.540 -0.6332 -1.1658 -0.9079 20018TIP3 H221564 7.398 0.371 9.654 -1.1008 -0.6260 -0.6867 20019TIP3 OH221565 10.491 0.516 10.813 -0.1181 0.0087 -1.2844 20019TIP3 H121566 10.564 0.575 10.797 1.6957 -0.6946 3.0027 20019TIP3 H221567 10.415 0.573 10.821 0.2299 0.9527 -3.7317 20020TIP3 OH221568 7.529 6.830 3.048 0.0618 -0.5717 -0.3575 20020TIP3 H121569 7.559 6.901 3.105 -0.1416 0.3242 -1.3380 20020TIP3 H221570 7.523 6.869 2.961 -2.3806 -1.1493 -0.5163 20021TIP3 OH221571 6.990 11.144 9.055 -0.3928 -0.3355 0.2221 20021TIP3 H121572 6.914 11.122 9.001 -1.6139 -1.4365 2.2426 20021TIP3 H221573 6.982 11.087 9.132 1.5201 0.7691 1.3218 20022TIP3 OH221574 9.343 4.333 3.258 -0.4879 -0.2444 0.5012 20022TIP3 H121575 9.420 4.291 3.297 -0.5797 -1.0757 -0.1849 20022TIP3 H221576 9.380 4.395 3.195 -0.3623 0.3247 1.1233 20023TIP3 OH221577 4.986 7.820 0.218 -0.5729 -0.5253 0.1398 20023TIP3 H121578 4.971 7.864 0.135 -0.8060 -2.9746 -1.2226 20023TIP3 H221579 5.066 7.859 0.252 0.3410 -0.4171 -1.9749 20024TIP3 OH221580 11.531 8.417 7.098 -0.5315 0.3408 0.3433 20024TIP3 H121581 11.509 8.400 7.189 -0.3384 0.7947 0.4781 20024TIP3 H221582 11.446 8.427 7.055 -0.6227 1.1472 0.6797 20025TIP3 OH221583 11.879 0.451 10.704 0.2930 0.4649 -0.1675 20025TIP3 H121584 11.872 0.489 10.617 0.8136 1.6306 0.2934 20025TIP3 H221585 11.882 0.356 10.688 -3.1550 0.3801 -1.2242 20026TIP3 OH221586 2.035 0.779 1.535 0.2967 -0.1079 -0.1561 20026TIP3 H121587 2.002 0.858 1.578 -0.7970 0.1861 -1.4711 20026TIP3 H221588 2.127 0.799 1.515 0.9807 -0.4180 2.3467 20027TIP3 OH221589 3.881 10.401 0.908 -0.2029 0.0531 0.2164 20027TIP3 H121590 3.971 10.393 0.878 -0.5013 0.6696 -0.8771 20027TIP3 H221591 3.831 10.423 0.830 -1.8611 -3.4787 0.1214 20028TIP3 OH221592 6.285 1.512 1.597 -0.3194 -0.0960 -1.0336 20028TIP3 H121593 6.268 1.478 1.685 0.9698 0.2452 -0.6210 20028TIP3 H221594 6.377 1.491 1.581 -0.2030 0.9178 -1.7989 20029TIP3 OH221595 10.693 9.514 0.627 -0.2196 -0.3814 0.5166 20029TIP3 H121596 10.709 9.608 0.625 -1.6110 -0.1369 0.4326 20029TIP3 H221597 10.777 9.476 0.656 0.2542 0.8896 0.8517 20030TIP3 OH221598 7.029 1.513 0.968 0.0110 -0.3118 0.3388 20030TIP3 H121599 6.999 1.603 0.953 0.8279 -0.0708 0.0891 20030TIP3 H221600 7.124 1.521 0.976 -0.0871 -0.8500 2.6030 20031TIP3 OH221601 9.963 8.650 1.805 0.5871 0.4272 0.4844 20031TIP3 H121602 10.003 8.734 1.782 0.6954 0.3037 0.2129 20031TIP3 H221603 10.014 8.618 1.879 0.6345 0.5317 0.4971 20032TIP3 OH221604 3.525 1.889 3.420 0.3840 -0.5333 0.3965 20032TIP3 H121605 3.594 1.899 3.354 0.1561 0.1566 0.2518 20032TIP3 H221606 3.564 1.833 3.487 0.1005 -2.4990 -1.0165 20033TIP3 OH221607 4.543 1.542 3.903 0.5534 0.0078 -1.0309 20033TIP3 H121608 4.633 1.545 3.935 0.6216 1.1357 -1.2965 20033TIP3 H221609 4.546 1.588 3.819 0.4057 -2.9342 -2.8108 20034TIP3 OH221610 7.179 9.369 9.012 0.8877 -0.2651 -0.2530 20034TIP3 H121611 7.120 9.299 8.984 0.7236 0.4758 -1.9260 20034TIP3 H221612 7.264 9.346 8.975 0.6695 0.7441 -1.4531 20035TIP3 OH221613 10.016 10.223 10.277 -0.0827 0.3427 -0.5926 20035TIP3 H121614 9.945 10.164 10.306 -0.2834 1.1746 0.6940 20035TIP3 H221615 10.007 10.227 10.182 -0.3286 -1.3638 -0.6767 20036TIP3 OH221616 6.609 4.815 9.527 0.1585 -0.0492 -0.8519 20036TIP3 H121617 6.634 4.844 9.440 -1.4773 -0.7990 -1.6279 20036TIP3 H221618 6.527 4.861 9.545 -0.2161 -0.9043 -0.2882 20037TIP3 OH221619 10.231 5.122 0.771 -0.5015 0.1763 0.2076 20037TIP3 H121620 10.206 5.088 0.857 1.0546 -2.1195 -0.1505 20037TIP3 H221621 10.302 5.183 0.789 -1.7751 1.5826 0.6850 20038TIP3 OH221622 11.087 1.214 9.432 -0.4033 -0.2441 0.5156 20038TIP3 H121623 11.123 1.283 9.377 -1.0099 0.0958 0.5335 20038TIP3 H221624 11.144 1.139 9.417 0.3524 0.3036 0.6096 20039TIP3 OH221625 4.146 9.470 2.184 0.0128 0.4617 -0.0996 20039TIP3 H121626 4.222 9.522 2.158 -0.1068 0.4963 -0.3867 20039TIP3 H221627 4.077 9.498 2.125 -0.2514 0.4972 0.2242 20040TIP3 OH221628 5.037 10.699 10.808 -0.2598 -0.4174 0.6207 20040TIP3 H121629 5.126 10.667 10.823 -0.5872 -0.8027 1.8699 20040TIP3 H221630 5.016 10.751 10.886 -0.8551 0.3158 -0.0051 20041TIP3 OH221631 11.507 1.420 10.003 0.2308 0.3800 -0.0351 20041TIP3 H121632 11.480 1.458 9.920 -1.0689 3.0428 1.4640 20041TIP3 H221633 11.590 1.376 9.984 -0.2161 0.5631 -2.7599 20042TIP3 OH221634 5.486 9.934 0.687 -0.0738 0.2580 0.0665 20042TIP3 H121635 5.432 10.014 0.684 0.0643 0.3347 -0.6155 20042TIP3 H221636 5.576 9.966 0.686 0.0052 0.1375 1.4637 20043TIP3 OH221637 10.874 3.665 9.569 0.1469 -0.6670 0.0977 20043TIP3 H121638 10.899 3.610 9.496 2.7663 0.4967 -0.0293 20043TIP3 H221639 10.955 3.676 9.619 -1.2128 -0.2259 2.3569 20044TIP3 OH221640 8.965 9.506 7.488 0.1991 0.0318 0.3068 20044TIP3 H121641 8.991 9.528 7.399 0.0956 0.3305 0.3496 20044TIP3 H221642 8.908 9.430 7.478 1.0314 -0.6018 0.2057 20045TIP3 OH221643 5.865 0.979 11.015 0.4130 0.5214 -0.0831 20045TIP3 H121644 5.778 0.960 11.050 -0.2448 1.0710 -1.3455 20045TIP3 H221645 5.869 1.075 11.014 1.6341 0.5057 1.3639 20046TIP3 OH221646 4.945 9.282 7.981 0.6694 -0.1259 0.3584 20046TIP3 H121647 4.915 9.292 7.890 -0.0841 0.1578 0.6296 20046TIP3 H221648 5.041 9.278 7.974 0.6504 0.4235 -0.4024 20047TIP3 OH221649 9.613 7.396 1.051 -0.6975 -0.1579 0.0847 20047TIP3 H121650 9.677 7.327 1.037 -2.3324 -1.3900 -2.0410 20047TIP3 H221651 9.616 7.414 1.145 0.9183 -1.9423 0.4376 20048TIP3 OH221652 3.672 4.794 9.164 -0.0504 -0.4366 0.0927 20048TIP3 H121653 3.742 4.845 9.123 -2.0648 1.4118 -1.2641 20048TIP3 H221654 3.685 4.807 9.258 1.4014 -0.1050 -0.1330 20049TIP3 OH221655 7.146 1.044 2.372 0.6775 0.1365 0.2590 20049TIP3 H121656 7.112 1.122 2.328 -0.3914 0.2015 1.1508 20049TIP3 H221657 7.140 0.975 2.306 -1.4335 0.1106 0.4070 20050TIP3 OH221658 5.832 1.871 0.917 0.1828 0.2296 -0.4670 20050TIP3 H121659 5.925 1.851 0.905 0.3026 0.9249 -0.7183 20050TIP3 H221660 5.786 1.809 0.861 0.5577 0.7701 -1.3890 20051TIP3 OH221661 0.699 2.495 7.132 -0.0747 -0.9318 0.1366 20051TIP3 H121662 0.643 2.445 7.191 0.2204 -0.3152 0.9583 20051TIP3 H221663 0.747 2.555 7.189 0.1868 -0.2855 -0.7332 20052TIP3 OH221664 11.859 4.701 2.257 -0.2967 -0.1396 -0.3884 20052TIP3 H121665 11.872 4.687 2.351 0.5414 -2.5448 -0.7912 20052TIP3 H221666 11.767 4.682 2.242 -1.4730 3.9550 0.4213 20053TIP3 OH221667 10.516 1.667 1.157 0.1818 -0.2158 -0.6586 20053TIP3 H121668 10.511 1.762 1.160 0.8882 -0.1970 -0.0711 20053TIP3 H221669 10.457 1.643 1.085 -1.0568 0.5667 0.0507 20054TIP3 OH221670 6.019 9.528 8.687 0.7341 0.1522 -0.4658 20054TIP3 H121671 5.940 9.582 8.680 0.7710 0.3137 0.2668 20054TIP3 H221672 6.051 9.521 8.598 0.9387 1.6488 -0.5298 20055TIP3 OH221673 7.539 9.495 9.679 -0.4998 -0.5786 -0.2878 20055TIP3 H121674 7.583 9.442 9.745 -2.8800 -1.2332 0.8722 20055TIP3 H221675 7.527 9.580 9.720 1.5636 0.3460 -1.4339 20056TIP3 OH221676 2.506 6.232 10.180 0.7954 0.1994 0.7798 20056TIP3 H121677 2.491 6.301 10.116 2.5829 -1.6841 -1.8633 20056TIP3 H221678 2.538 6.278 10.258 1.3986 2.3857 -0.6842 20057TIP3 OH221679 3.355 8.563 1.715 0.0394 -0.3623 0.7600 20057TIP3 H121680 3.279 8.506 1.713 1.1394 -1.8665 -0.5610 20057TIP3 H221681 3.422 8.512 1.762 0.2145 1.0120 2.0873 20058TIP3 OH221682 9.843 11.623 8.623 -0.7510 0.0608 0.1090 20058TIP3 H121683 9.817 11.553 8.682 1.2745 0.7779 1.9869 20058TIP3 H221684 9.904 11.581 8.562 0.7860 0.2062 1.4912 20059TIP3 OH221685 10.903 7.341 8.656 -0.2842 0.4564 0.2134 20059TIP3 H121686 10.909 7.254 8.616 -2.2492 0.1832 0.3732 20059TIP3 H221687 10.967 7.340 8.727 -0.6758 -1.0986 0.5787 20060TIP3 OH221688 4.147 9.908 8.576 -0.1921 0.7642 0.1822 20060TIP3 H121689 4.223 9.850 8.589 -0.4509 0.0115 -1.3987 20060TIP3 H221690 4.179 9.995 8.599 0.7156 0.2426 0.9672 20061TIP3 OH221691 11.496 11.571 7.883 0.7574 -0.3758 0.3426 20061TIP3 H121692 11.413 11.591 7.840 0.3971 -0.7757 0.8379 20061TIP3 H221693 11.563 11.589 7.816 0.1768 -1.6222 -0.6093 20062TIP3 OH221694 0.549 10.287 10.260 -0.1452 0.3199 0.0612 20062TIP3 H121695 0.496 10.309 10.336 -0.2811 -0.0404 0.0738 20062TIP3 H221696 0.632 10.332 10.274 0.2750 -0.7149 1.0310 20063TIP3 OH221697 0.565 5.521 2.297 0.4608 -0.6093 -0.1673 20063TIP3 H121698 0.491 5.534 2.237 -0.2771 -1.1475 0.5966 20063TIP3 H221699 0.538 5.448 2.352 0.9025 0.1763 1.1388 20064TIP3 OH221700 0.114 5.482 8.170 -0.1565 0.4718 0.6900 20064TIP3 H121701 0.050 5.536 8.217 -0.5787 -0.5755 1.3564 20064TIP3 H221702 0.098 5.501 8.078 -3.2255 -1.6558 0.6458 20065TIP3 OH221703 1.425 12.150 8.165 0.0981 -0.1164 0.1662 20065TIP3 H121704 1.455 12.101 8.089 1.5073 -0.6594 1.0124 20065TIP3 H221705 1.346 12.105 8.194 0.2802 -0.6942 -0.2261 20066TIP3 OH221706 4.118 6.775 2.520 0.0206 -0.2075 0.3904 20066TIP3 H121707 4.042 6.737 2.563 0.7976 -1.3472 0.7861 20066TIP3 H221708 4.168 6.817 2.590 -0.3163 0.7142 0.1029 20067TIP3 OH221709 5.778 8.247 9.818 -0.0021 0.0086 -0.1886 20067TIP3 H121710 5.722 8.278 9.747 1.1977 1.2324 -0.6413 20067TIP3 H221711 5.718 8.235 9.892 -1.1302 -0.4326 -1.1468 20068TIP3 OH221712 8.493 1.228 10.408 -0.3174 0.2124 0.2980 20068TIP3 H121713 8.425 1.182 10.359 -0.6868 -0.8272 1.7291 20068TIP3 H221714 8.446 1.284 10.469 0.0813 -0.3791 1.1787 20069TIP3 OH221715 1.898 1.980 4.377 -0.1398 -0.0990 -0.4441 20069TIP3 H121716 1.892 1.923 4.300 0.5831 -0.3071 -0.3480 20069TIP3 H221717 1.922 1.921 4.449 0.0304 0.2356 -0.2224 20070TIP3 OH221718 1.798 4.948 0.384 0.2909 0.5013 -0.6178 20070TIP3 H121719 1.808 5.043 0.391 -0.4167 0.6577 -1.5920 20070TIP3 H221720 1.705 4.932 0.398 0.7375 -0.3401 2.1645 20071TIP3 OH221721 1.357 8.610 9.713 -0.1092 0.2462 0.2938 20071TIP3 H121722 1.295 8.603 9.640 -1.3846 1.0569 1.2518 20071TIP3 H221723 1.431 8.659 9.677 1.1180 -2.6713 -1.5271 20072TIP3 OH221724 8.701 3.666 9.722 0.2089 0.8178 -0.3658 20072TIP3 H121725 8.659 3.680 9.806 -0.9645 0.1115 -0.8097 20072TIP3 H221726 8.660 3.729 9.663 -0.6364 -0.2333 -0.9249 20073TIP3 OH221727 11.252 0.425 9.980 1.0322 -0.0212 0.1475 20073TIP3 H121728 11.236 0.336 9.948 -1.2303 0.6261 -0.6917 20073TIP3 H221729 11.241 0.418 10.075 1.2795 -0.7096 0.1332 20074TIP3 OH221730 1.870 3.223 0.485 -0.3153 -0.1390 -0.0793 20074TIP3 H121731 1.822 3.290 0.436 -1.5072 -0.1522 1.0295 20074TIP3 H221732 1.820 3.212 0.566 2.1057 0.6236 1.6524 20075TIP3 OH221733 5.378 7.714 1.622 0.0294 -0.0298 0.5591 20075TIP3 H121734 5.341 7.794 1.585 -0.1037 -0.2404 0.2360 20075TIP3 H221735 5.349 7.714 1.713 -0.6992 -0.1536 0.3308 20076TIP3 OH221736 10.698 4.389 9.262 0.8048 -0.1504 0.0759 20076TIP3 H121737 10.785 4.421 9.236 1.2350 -0.1612 1.4308 20076TIP3 H221738 10.716 4.312 9.316 -0.1364 -1.1972 -1.0557 20077TIP3 OH221739 1.982 2.239 8.336 0.5473 -0.0198 -0.1500 20077TIP3 H121740 2.061 2.280 8.369 0.8599 -1.3233 0.8046 20077TIP3 H221741 1.931 2.217 8.414 -1.4782 2.0834 -0.7835 20078TIP3 OH221742 0.974 0.380 9.733 0.2436 -0.1257 -0.3728 20078TIP3 H121743 0.944 0.388 9.642 0.0478 -0.6978 -0.3616 20078TIP3 H221744 0.916 0.438 9.782 0.6469 0.5516 -0.6666 20079TIP3 OH221745 5.774 6.849 8.717 -0.3049 0.0854 -0.0474 20079TIP3 H121746 5.787 6.931 8.668 2.7566 0.1539 0.6611 20079TIP3 H221747 5.828 6.785 8.672 0.0062 -0.6735 1.3323 20080TIP3 OH221748 7.537 1.077 8.375 -0.1959 0.1189 -0.4352 20080TIP3 H121749 7.452 1.120 8.382 0.0994 0.5445 0.8123 20080TIP3 H221750 7.540 1.044 8.285 -1.6681 0.1001 -0.5003 20081TIP3 OH221751 2.600 0.744 3.155 0.4734 0.0269 -0.0779 20081TIP3 H121752 2.544 0.701 3.219 3.2734 -0.3158 2.3884 20081TIP3 H221753 2.610 0.681 3.084 -0.9491 -0.5040 0.1807 20082TIP3 OH221754 0.737 3.531 0.007 -0.1691 -0.8068 -0.4774 20082TIP3 H121755 0.710 3.619 0.033 0.0861 -0.2399 -2.0349 20082TIP3 H221756 0.833 3.536 0.005 -0.1644 -1.0306 -0.8469 20083TIP3 OH221757 10.878 2.759 0.044 0.0884 -0.6795 0.5289 20083TIP3 H121758 10.921 2.673 0.042 1.5219 -0.0386 -2.4209 20083TIP3 H221759 10.785 2.738 0.050 0.2768 -2.6103 -1.6585 20084TIP3 OH221760 7.134 5.266 9.350 -0.2200 0.1762 -0.1828 20084TIP3 H121761 7.182 5.336 9.307 0.0580 -0.0629 -0.2678 20084TIP3 H221762 7.200 5.223 9.406 -0.4197 0.0736 -0.0259 20085TIP3 OH221763 11.513 0.435 8.127 0.1581 -0.5997 0.2399 20085TIP3 H121764 11.561 0.453 8.208 1.6245 1.4611 -1.0220 20085TIP3 H221765 11.580 0.407 8.065 -0.7361 -0.7068 -0.7022 20086TIP3 OH221766 2.324 7.245 2.094 -0.0280 0.2615 0.6064 20086TIP3 H121767 2.231 7.262 2.110 -0.2215 -0.5074 0.3404 20086TIP3 H221768 2.367 7.327 2.117 -1.1402 2.0954 -3.0217 20087TIP3 OH221769 10.198 0.594 10.346 0.1804 -0.0317 0.1051 20087TIP3 H121770 10.137 0.583 10.273 0.6851 -1.4444 -0.1313 20087TIP3 H221771 10.249 0.513 10.347 -0.7956 -0.7314 2.9433 20088TIP3 OH221772 9.638 8.577 0.819 -0.2619 0.0213 0.4946 20088TIP3 H121773 9.677 8.664 0.813 -2.0574 0.9026 1.0742 20088TIP3 H221774 9.603 8.572 0.908 1.2190 -1.9387 1.0271 20089TIP3 OH221775 8.860 7.182 9.564 -0.0026 0.0591 0.4167 20089TIP3 H121776 8.787 7.207 9.619 -0.1856 -1.3603 0.8634 20089TIP3 H221777 8.821 7.165 9.478 -0.4431 -1.8488 0.9446 20090TIP3 OH221778 4.985 1.663 1.008 0.3787 0.5935 0.3095 20090TIP3 H121779 5.065 1.704 0.974 -0.2923 1.1656 -0.6218 20090TIP3 H221780 4.914 1.714 0.969 -0.4387 0.8803 2.0926 20091TIP3 OH221781 3.774 1.697 8.934 0.1200 0.2385 0.4923 20091TIP3 H121782 3.795 1.708 8.841 2.1071 0.1046 0.8762 20091TIP3 H221783 3.728 1.613 8.938 -1.7216 1.1407 -0.5724 20092TIP3 OH221784 0.886 10.465 9.107 -0.4786 -0.7811 0.5122 20092TIP3 H121785 0.922 10.502 9.027 -1.4693 1.8200 1.1850 20092TIP3 H221786 0.821 10.402 9.077 0.1897 -0.9272 -0.6947 20093TIP3 OH221787 9.738 1.441 8.810 -0.4586 -0.4896 0.6718 20093TIP3 H121788 9.778 1.522 8.778 -0.9494 -0.4776 0.0608 20093TIP3 H221789 9.661 1.430 8.754 0.2473 -2.0015 -0.0424 20094TIP3 OH221790 10.055 3.023 2.513 0.3145 0.2388 -0.0894 20094TIP3 H121791 10.063 2.946 2.569 0.2998 1.2572 1.3710 20094TIP3 H221792 10.113 3.088 2.553 -0.7598 1.4636 -0.4525 20095TIP3 OH221793 7.933 0.842 2.058 -0.4104 -0.2493 -0.6405 20095TIP3 H121794 7.990 0.813 2.130 -0.0637 3.4089 0.7372 20095TIP3 H221795 7.981 0.820 1.979 2.4760 1.6245 0.4553 20096TIP3 OH221796 3.474 1.842 10.233 -0.2733 0.1289 0.0066 20096TIP3 H121797 3.492 1.807 10.145 -0.4074 0.8142 -0.3002 20096TIP3 H221798 3.521 1.783 10.292 0.1418 -0.1120 -0.5526 20097TIP3 OH221799 6.196 0.688 8.529 0.1344 -0.2731 -0.0213 20097TIP3 H121800 6.144 0.613 8.501 0.6044 -0.8908 0.7279 20097TIP3 H221801 6.283 0.653 8.546 0.3861 0.4531 0.2601 20098TIP3 OH221802 1.430 9.669 1.739 0.1043 0.3587 -0.2556 20098TIP3 H121803 1.392 9.626 1.816 2.1616 -0.4434 0.3977 20098TIP3 H221804 1.358 9.674 1.676 -0.9236 -1.6069 0.6654 20099TIP3 OH221805 9.385 5.971 3.506 -0.0601 -0.7285 0.0016 20099TIP3 H121806 9.301 5.977 3.460 0.4487 1.2375 -0.7856 20099TIP3 H221807 9.416 6.061 3.510 1.0038 -1.1330 2.2398 20100TIP3 OH221808 0.047 1.156 10.777 0.1807 0.1658 0.0948 20100TIP3 H121809 0.063 1.234 10.723 -1.0299 -0.7738 -1.7086 20100TIP3 H221810 12.143 1.182 10.835 -2.8307 -0.5737 -2.9826 20101TIP3 OH221811 3.815 3.589 1.375 -0.3736 0.3363 0.1262 20101TIP3 H121812 3.750 3.553 1.315 0.0295 1.7022 -1.2019 20101TIP3 H221813 3.832 3.677 1.341 2.8800 -0.2818 -0.1986 20102TIP3 OH221814 3.759 9.055 2.134 0.4764 -0.2168 0.0845 20102TIP3 H121815 3.730 8.966 2.113 -0.5106 -0.0454 0.6566 20102TIP3 H221816 3.819 9.044 2.208 1.1565 -0.4900 -0.4982 20103TIP3 OH221817 9.693 11.074 8.301 -0.0614 -0.4393 -0.0782 20103TIP3 H121818 9.701 11.096 8.208 0.9057 -0.4590 -0.0125 20103TIP3 H221819 9.730 11.150 8.346 0.9195 -1.0838 0.2353 20104TIP3 OH221820 10.794 1.060 3.085 -0.5660 0.5196 -0.7932 20104TIP3 H121821 10.819 1.037 3.175 -0.6783 2.2169 -0.3007 20104TIP3 H221822 10.843 0.998 3.031 1.5175 1.0870 0.3302 20105TIP3 OH221823 1.409 3.467 9.905 -0.1003 0.8146 -0.3302 20105TIP3 H121824 1.491 3.424 9.929 -1.3030 -0.4425 1.7700 20105TIP3 H221825 1.370 3.410 9.840 -0.8129 -0.3980 1.0960 20106TIP3 OH221826 0.303 3.931 9.423 -0.3511 -0.1798 0.0851 20106TIP3 H121827 0.218 3.921 9.382 0.0801 -2.1147 -0.4035 20106TIP3 H221828 0.305 3.866 9.493 0.8266 -0.3608 -0.0904 20107TIP3 OH221829 6.011 7.913 0.321 0.7980 -0.9152 -0.1852 20107TIP3 H121830 5.998 7.917 0.416 2.0208 -1.7208 0.0518 20107TIP3 H221831 6.102 7.940 0.309 0.4763 -0.2512 -1.2009 20108TIP3 OH221832 3.455 7.514 7.927 -0.0304 0.1013 0.0138 20108TIP3 H121833 3.436 7.444 7.864 0.4985 0.1652 -0.2304 20108TIP3 H221834 3.551 7.523 7.923 0.2322 -1.1326 2.1614 20109TIP3 OH221835 3.715 6.483 8.058 -0.5181 -0.0442 -0.1303 20109TIP3 H121836 3.646 6.538 8.094 -0.2203 -0.6493 1.4392 20109TIP3 H221837 3.793 6.508 8.107 0.0246 -0.5025 -0.7574 20110TIP3 OH221838 5.315 9.492 1.127 -0.1771 -0.1431 0.5067 20110TIP3 H121839 5.275 9.510 1.211 -0.3152 0.4621 0.3177 20110TIP3 H221840 5.294 9.569 1.073 -0.2776 -0.6177 -0.1450 20111TIP3 OH221841 6.312 3.951 9.343 -0.6523 0.2628 -0.1772 20111TIP3 H121842 6.361 3.869 9.340 -1.7360 -0.5637 2.1180 20111TIP3 H221843 6.222 3.927 9.319 -1.3361 0.3808 2.0201 20112TIP3 OH221844 8.791 0.973 0.904 0.7107 -0.1375 0.1854 20112TIP3 H121845 8.872 0.960 0.855 -0.1575 2.7896 -2.3774 20112TIP3 H221846 8.766 1.063 0.886 -2.4474 -0.4959 1.9588 20113TIP3 OH221847 8.340 6.312 1.304 -0.0719 -0.0464 0.2465 20113TIP3 H121848 8.368 6.404 1.305 0.8862 -0.3124 -0.4340 20113TIP3 H221849 8.301 6.301 1.217 -1.7074 0.1281 0.9224 20114TIP3 OH221850 9.620 7.487 9.726 0.6910 0.0476 -0.0377 20114TIP3 H121851 9.567 7.407 9.725 -0.3051 0.6511 1.1013 20114TIP3 H221852 9.697 7.465 9.779 -0.3502 0.2583 1.6338 20115TIP3 OH221853 2.686 9.782 10.518 0.2969 -0.5219 0.2067 20115TIP3 H121854 2.662 9.712 10.457 -2.5236 1.3185 -1.0219 20115TIP3 H221855 2.763 9.823 10.479 -0.6510 -0.2410 -1.4641 20116TIP3 OH221856 9.088 11.084 0.678 0.0958 0.1577 1.0117 20116TIP3 H121857 9.086 11.178 0.694 -1.2511 0.2098 0.6758 20116TIP3 H221858 8.996 11.057 0.685 0.1548 -0.7597 -1.0135 20117TIP3 OH221859 3.915 10.413 8.647 -0.8633 0.2100 -0.5555 20117TIP3 H121860 3.924 10.468 8.569 -1.1548 -0.3148 -0.9584 20117TIP3 H221861 3.904 10.324 8.614 -0.2903 -0.1158 0.1010 20118TIP3 OH221862 9.130 1.490 3.440 -0.6691 1.0713 -0.0459 20118TIP3 H121863 9.067 1.562 3.438 -1.9429 0.0791 1.7166 20118TIP3 H221864 9.215 1.533 3.451 -1.5461 2.3344 2.9466 20119TIP3 OH221865 9.398 1.398 9.194 0.0265 -0.0759 -0.0783 20119TIP3 H121866 9.408 1.485 9.154 -0.7527 -0.1626 -0.4715 20119TIP3 H221867 9.438 1.338 9.130 -2.3781 -0.3692 -1.4344 20120TIP3 OH221868 11.034 4.076 7.214 0.2689 0.0892 0.2112 20120TIP3 H121869 10.994 4.130 7.282 0.8658 -0.1679 0.7829 20120TIP3 H221870 10.984 3.995 7.215 1.3824 -0.6302 1.6216 20121TIP3 OH221871 5.427 6.346 9.145 0.2841 0.1198 0.2092 20121TIP3 H121872 5.392 6.331 9.233 2.3636 0.6092 1.1816 20121TIP3 H221873 5.357 6.393 9.099 -1.8927 -2.4253 0.6763 20122TIP3 OH221874 9.648 1.460 2.865 -0.5458 -0.1303 -0.4228 20122TIP3 H121875 9.629 1.382 2.813 1.7938 0.1189 -1.8440 20122TIP3 H221876 9.566 1.509 2.866 -1.6750 -1.9256 -0.7136 20123TIP3 OH221877 10.562 11.245 10.652 -0.4148 -0.7800 0.2505 20123TIP3 H121878 10.559 11.171 10.591 -1.8755 -0.2508 -0.3737 20123TIP3 H221879 10.595 11.208 10.734 -1.6254 -2.2572 0.1172 20124TIP3 OH221880 8.170 7.537 9.973 0.5059 0.1691 -0.5827 20124TIP3 H121881 8.253 7.517 10.016 0.6903 1.7392 -0.1447 20124TIP3 H221882 8.107 7.548 10.044 -0.1200 -1.1310 -0.9183 20125TIP3 OH221883 6.096 1.094 2.844 0.1521 0.0820 0.3440 20125TIP3 H121884 6.162 1.073 2.911 0.5107 -1.0423 -0.3236 20125TIP3 H221885 6.030 1.145 2.890 0.0492 -1.2426 1.7226 20126TIP3 OH221886 3.663 8.186 1.242 -0.1384 0.1486 0.2340 20126TIP3 H121887 3.594 8.246 1.272 0.2082 1.0056 -0.6204 20126TIP3 H221888 3.718 8.240 1.185 0.2176 -0.9821 -0.5215 20127TIP3 OH221889 6.262 12.056 3.986 -0.1268 -0.2052 0.2304 20127TIP3 H121890 6.335 12.003 3.952 1.2382 1.5735 0.2327 20127TIP3 H221891 6.277 12.060 4.080 0.8546 1.6072 0.0475 20128TIP3 OH221892 2.636 8.921 1.879 1.2153 0.1182 -0.1222 20128TIP3 H121893 2.655 8.923 1.973 0.7120 0.4987 -0.0210 20128TIP3 H221894 2.561 8.980 1.869 1.4797 0.3519 -0.8122 20129TIP3 OH221895 3.590 0.345 7.380 -0.7434 -0.0087 0.2499 20129TIP3 H121896 3.674 0.308 7.353 -1.0144 1.9965 -4.3583 20129TIP3 H221897 3.532 0.269 7.390 0.2307 -1.2576 -2.6136 20130TIP3 OH221898 9.620 3.789 0.285 0.0080 -0.6119 0.1717 20130TIP3 H121899 9.626 3.810 0.378 2.4009 1.8111 -0.4120 20130TIP3 H221900 9.683 3.717 0.272 0.9435 0.1909 0.1782 20131TIP3 OH221901 5.144 0.447 3.527 -0.0282 0.1019 -0.8044 20131TIP3 H121902 5.236 0.472 3.515 -0.5162 1.4176 -2.0577 20131TIP3 H221903 5.146 0.351 3.531 1.5132 0.1299 0.4222 20132TIP3 OH221904 10.884 10.121 0.339 0.5472 0.3603 -0.6797 20132TIP3 H121905 10.793 10.119 0.310 -0.0864 -0.3619 1.1742 20132TIP3 H221906 10.880 10.094 0.431 2.3480 2.7423 0.1909 20133TIP3 OH221907 2.123 8.773 10.595 0.6728 0.0257 -0.2808 20133TIP3 H121908 2.029 8.759 10.605 1.0081 -3.1362 -0.5919 20133TIP3 H221909 2.133 8.809 10.507 -0.2255 0.3196 -0.2760 20134TIP3 OH221910 11.542 10.158 7.719 0.2499 0.1726 -0.3834 20134TIP3 H121911 11.485 10.098 7.670 -2.0565 0.3107 1.9628 20134TIP3 H221912 11.628 10.116 7.715 -0.9443 -2.5181 -0.2039 20135TIP3 OH221913 2.343 11.692 3.299 -0.0140 -0.5314 0.1554 20135TIP3 H121914 2.400 11.616 3.291 -0.0693 -0.4563 -1.1754 20135TIP3 H221915 2.394 11.755 3.352 0.5496 -0.9903 0.1717 20136TIP3 OH221916 3.767 0.989 8.762 0.0572 -0.2138 -0.2291 20136TIP3 H121917 3.675 1.009 8.778 0.0858 0.2308 -0.6006 20136TIP3 H221918 3.765 0.918 8.698 -0.0354 -0.9426 0.5633 20137TIP3 OH221919 2.108 7.065 2.330 0.7486 -0.0573 0.1088 20137TIP3 H121920 2.135 7.104 2.247 -0.0914 2.0735 0.7641 20137TIP3 H221921 2.034 7.118 2.359 0.2083 -1.5269 1.6228 20138TIP3 OH221922 6.119 5.561 0.061 0.9540 0.1734 -0.4973 20138TIP3 H121923 6.157 5.646 0.042 0.0505 1.3293 2.3715 20138TIP3 H221924 6.135 5.548 0.155 2.7185 -3.7192 -1.1112 20139TIP3 OH221925 6.406 10.831 1.404 -0.2430 0.4947 0.1805 20139TIP3 H121926 6.495 10.825 1.369 0.1563 -0.4674 1.2733 20139TIP3 H221927 6.352 10.784 1.341 0.1165 0.5904 -0.2017 20140TIP3 OH221928 10.895 9.588 10.978 0.4266 -0.2933 0.3872 20140TIP3 H121929 10.987 9.614 10.971 0.4767 -0.3219 0.8531 20140TIP3 H221930 10.873 9.606 0.002 -0.6123 1.5817 -0.1921 20141TIP3 OH221931 1.167 10.665 2.417 -0.3459 -0.4741 -0.1120 20141TIP3 H121932 1.246 10.649 2.470 1.8351 -0.2180 -3.0123 20141TIP3 H221933 1.177 10.755 2.386 -1.3680 -0.6847 -1.1247 20142TIP3 OH221934 10.390 8.593 7.650 -1.1174 0.2360 -0.7998 20142TIP3 H121935 10.325 8.573 7.718 -0.7455 0.0466 -0.4914 20142TIP3 H221936 10.462 8.634 7.699 -0.3429 -0.9586 -0.8970 20143TIP3 OH221937 5.704 1.026 8.838 -0.5721 -0.3389 0.0591 20143TIP3 H121938 5.757 1.014 8.917 -0.3720 0.4694 0.0584 20143TIP3 H221939 5.727 0.953 8.781 1.7271 0.8096 -0.5868 20144TIP3 OH221940 8.480 4.539 0.895 -0.5763 -0.1473 -0.2109 20144TIP3 H121941 8.522 4.603 0.836 -0.1004 -0.7240 -0.5171 20144TIP3 H221942 8.532 4.460 0.883 -0.6573 -0.3525 0.7864 20145TIP3 OH221943 7.956 4.785 8.640 -0.5738 0.0669 -0.3780 20145TIP3 H121944 8.010 4.778 8.719 -0.6827 -0.1921 -0.3265 20145TIP3 H221945 7.933 4.695 8.619 -2.0635 0.2454 0.3404 20146TIP3 OH221946 10.695 0.660 7.178 -0.4740 0.0788 -0.2062 20146TIP3 H121947 10.652 0.594 7.232 -0.0049 0.4602 0.6343 20146TIP3 H221948 10.626 0.725 7.161 -0.5349 0.1242 0.2072 20147TIP3 OH221949 0.074 3.762 8.543 -0.0703 0.5653 0.7587 20147TIP3 H121950 12.166 3.773 8.485 -0.9841 1.1170 2.0173 20147TIP3 H221951 0.120 3.686 8.508 -2.1840 -0.9043 0.9966 20148TIP3 OH221952 1.183 3.858 8.862 0.5657 1.0031 0.3361 20148TIP3 H121953 1.275 3.880 8.854 1.1386 -0.8396 1.4117 20148TIP3 H221954 1.169 3.788 8.799 0.0749 0.7696 0.6995 20149TIP3 OH221955 9.431 11.024 10.719 -0.6828 -0.3820 -0.7802 20149TIP3 H121956 9.516 11.062 10.740 -1.8279 2.0082 -0.1032 20149TIP3 H221957 9.388 11.013 10.805 -1.4629 -0.5008 -1.1744 20150TIP3 OH221958 4.170 0.156 2.708 0.2253 -0.6237 0.3719 20150TIP3 H121959 4.245 0.143 2.766 -0.1150 -0.9518 0.7378 20150TIP3 H221960 4.149 0.249 2.717 1.7604 -0.0674 -1.1653 20151TIP3 OH221961 0.062 7.738 0.253 -0.2643 -0.2676 -0.0887 20151TIP3 H121962 0.115 7.666 0.289 0.3021 0.1135 -0.1428 20151TIP3 H221963 12.140 7.706 0.257 -0.0206 -0.9722 -0.0900 20152TIP3 OH221964 7.345 11.328 10.694 0.0802 -0.1225 0.1716 20152TIP3 H121965 7.270 11.385 10.678 -0.3040 -0.3594 1.0462 20152TIP3 H221966 7.308 11.254 10.743 0.7643 -0.5861 0.0031 20153TIP3 OH221967 9.914 0.735 2.235 0.4396 -0.9032 -0.1104 20153TIP3 H121968 9.903 0.748 2.141 -0.6443 -0.2267 0.0887 20153TIP3 H221969 9.939 0.821 2.268 -2.1040 -0.3457 0.5889 20154TIP3 OH221970 11.605 2.033 8.031 0.6567 -0.9021 0.4050 20154TIP3 H121971 11.613 2.128 8.032 0.4664 -0.8850 0.9786 20154TIP3 H221972 11.516 2.016 8.063 0.6835 -1.2708 0.2919 20155TIP3 OH221973 10.323 0.600 1.716 0.3424 0.5055 0.7106 20155TIP3 H121974 10.251 0.541 1.733 1.5071 -1.4764 -0.7694 20155TIP3 H221975 10.399 0.557 1.755 1.7022 -0.4822 -2.6332 20156TIP3 OH221976 5.136 8.477 9.319 0.4669 -0.2441 0.0977 20156TIP3 H121977 5.063 8.478 9.381 0.0311 2.1247 -0.3782 20156TIP3 H221978 5.094 8.485 9.233 1.2371 1.1097 -0.1786 20157TIP3 OH221979 2.398 0.950 8.418 -0.1981 0.3024 -0.5985 20157TIP3 H121980 2.322 0.898 8.445 0.2017 0.0528 0.1013 20157TIP3 H221981 2.364 1.012 8.354 -0.7974 -0.4567 -1.0315 20158TIP3 OH221982 6.683 8.407 9.856 -0.2453 0.1091 -0.3325 20158TIP3 H121983 6.667 8.495 9.823 -1.0374 0.2017 0.2943 20158TIP3 H221984 6.771 8.411 9.893 -0.8651 1.0769 1.1072 20159TIP3 OH221985 4.632 8.312 10.425 -0.2730 0.4041 0.1822 20159TIP3 H121986 4.647 8.405 10.440 1.5687 -0.1209 2.1568 20159TIP3 H221987 4.564 8.288 10.488 0.6075 0.0762 1.0322 20160TIP3 OH221988 1.849 1.031 10.057 0.2069 0.0328 0.0594 20160TIP3 H121989 1.839 0.938 10.040 0.3895 0.2587 -1.4968 20160TIP3 H221990 1.760 1.065 10.063 0.1107 -0.0113 -0.9328 20161TIP3 OH221991 3.320 7.101 0.645 0.2903 -0.0554 0.2233 20161TIP3 H121992 3.298 7.109 0.738 0.2475 0.0224 0.2063 20161TIP3 H221993 3.328 7.007 0.631 -1.4067 -0.1913 -0.0928 20162TIP3 OH221994 2.315 11.756 4.127 0.1825 -0.2640 -0.7947 20162TIP3 H121995 2.371 11.782 4.200 0.1755 -0.4000 -0.7412 20162TIP3 H221996 2.233 11.728 4.168 -0.3013 0.8866 -0.9281 20163TIP3 OH221997 8.467 1.288 10.843 -0.2540 -0.4782 0.5754 20163TIP3 H121998 8.507 1.316 10.761 -0.8315 -1.0516 0.0935 20163TIP3 H221999 8.527 1.223 10.879 -0.6874 -1.2583 -0.0922 20164TIP3 OH222000 9.343 8.214 0.457 0.5999 0.8040 -0.1933 20164TIP3 H122001 9.333 8.191 0.364 -1.3565 0.5037 0.0423 20164TIP3 H222002 9.262 8.260 0.478 1.0487 0.9167 1.3573 20165TIP3 OH222003 3.798 9.180 2.723 0.0376 0.2610 -0.1710 20165TIP3 H122004 3.795 9.268 2.686 -0.0954 -0.2516 -1.4317 20165TIP3 H222005 3.710 9.164 2.755 0.2030 0.7843 0.5630 20166TIP3 OH222006 10.158 1.809 1.421 -0.0488 0.3342 0.3867 20166TIP3 H122007 10.087 1.783 1.480 -1.3108 -0.4685 -1.3747 20166TIP3 H222008 10.187 1.726 1.382 0.1440 0.9195 -0.7468 20167TIP3 OH222009 4.284 9.806 0.620 0.1111 0.5362 -0.0731 20167TIP3 H122010 4.190 9.808 0.602 0.1681 2.5569 -0.4028 20167TIP3 H222011 4.292 9.754 0.700 -1.0080 -1.6114 -1.2556 20168TIP3 OH222012 2.078 8.909 2.075 0.0224 -0.4241 0.0749 20168TIP3 H122013 2.173 8.920 2.064 0.4444 -3.0126 0.3352 20168TIP3 H222014 2.069 8.874 2.163 -1.2162 -0.0649 0.1050 20169TIP3 OH222015 8.996 0.240 10.085 -0.1107 -0.4128 -0.1632 20169TIP3 H122016 8.971 0.148 10.090 -1.3246 -0.0332 1.8037 20169TIP3 H222017 8.913 0.288 10.086 0.5197 0.7383 -0.5293 20170TIP3 OH222018 10.950 0.567 7.225 -0.1074 -0.1451 -0.5323 20170TIP3 H122019 10.927 0.477 7.247 1.0994 -0.2473 0.4157 20170TIP3 H222020 10.867 0.608 7.204 -0.7978 -1.2202 -0.0260 20171TIP3 OH222021 1.493 0.772 2.913 -0.4668 0.2638 -0.3610 20171TIP3 H122022 1.441 0.849 2.892 0.4599 0.8956 -0.4347 20171TIP3 H222023 1.442 0.698 2.881 0.0562 1.0476 -3.3374 20172TIP3 OH222024 1.443 1.814 10.432 0.0221 0.0146 -0.5905 20172TIP3 H122025 1.537 1.806 10.450 -0.2856 0.4884 1.4602 20172TIP3 H222026 1.409 1.726 10.445 -0.1994 0.3487 1.4875 20173TIP3 OH222027 2.817 2.354 9.033 -0.2283 -0.6913 -0.4661 20173TIP3 H122028 2.908 2.381 9.041 -0.4463 -0.1087 0.1229 20173TIP3 H222029 2.777 2.378 9.117 -1.3492 0.6796 -1.3546 20174TIP3 OH222030 1.715 1.864 3.473 0.5338 0.3120 0.1844 20174TIP3 H122031 1.802 1.839 3.503 0.3968 -2.1784 -1.1729 20174TIP3 H222032 1.656 1.808 3.523 0.1343 -1.7145 -2.3188 20175TIP3 OH222033 9.902 11.599 7.181 0.0252 -0.0199 0.0645 20175TIP3 H122034 9.844 11.546 7.234 -0.7872 0.3903 -0.3984 20175TIP3 H222035 9.885 11.689 7.210 0.1235 0.1408 -0.3731 20176TIP3 OH222036 7.580 4.522 0.335 0.3061 -0.4952 -0.3280 20176TIP3 H122037 7.566 4.466 0.411 0.1574 0.3569 0.2835 20176TIP3 H222038 7.635 4.593 0.367 1.1884 -0.7238 -1.3012 20177TIP3 OH222039 4.782 8.711 7.702 0.0348 -0.1504 -0.5644 20177TIP3 H122040 4.809 8.626 7.668 0.7152 -0.0574 -0.2818 20177TIP3 H222041 4.840 8.726 7.777 -2.3326 -0.9977 1.5657 20178TIP3 OH222042 4.731 11.349 9.507 -0.2750 -0.6955 -0.1646 20178TIP3 H122043 4.813 11.394 9.489 0.4317 -0.5822 2.8114 20178TIP3 H222044 4.757 11.258 9.521 -0.9281 -1.0042 -0.8895 20179TIP3 OH222045 4.355 1.688 4.343 -0.0983 0.0296 -0.2195 20179TIP3 H122046 4.432 1.739 4.318 1.7922 -2.6677 -0.3475 20179TIP3 H222047 4.370 1.666 4.435 -0.0643 -1.5169 -0.5676 20180TIP3 OH222048 8.809 2.245 1.821 0.4148 0.4639 -0.1409 20180TIP3 H122049 8.788 2.211 1.734 -0.6351 1.4861 -0.3004 20180TIP3 H222050 8.878 2.309 1.806 0.1406 0.7359 -0.2339 20181TIP3 OH222051 2.693 4.647 10.561 0.0661 -0.1347 0.0530 20181TIP3 H122052 2.668 4.621 10.472 0.6129 -3.6843 0.7970 20181TIP3 H222053 2.623 4.613 10.617 1.5380 -1.3230 1.2653 20182TIP3 OH222054 2.023 0.199 9.791 -0.3598 0.0472 -0.3159 20182TIP3 H122055 1.997 0.284 9.756 -1.0683 -1.3068 -3.4535 20182TIP3 H222056 2.080 0.220 9.865 1.8681 3.3292 -2.6744 20183TIP3 OH222057 6.688 8.949 0.939 -0.1732 -0.0527 -0.1576 20183TIP3 H122058 6.654 8.924 1.025 0.5952 3.4691 1.3369 20183TIP3 H222059 6.781 8.966 0.954 0.0523 0.2698 -1.7775 20184TIP3 OH222060 8.488 9.327 10.673 0.3838 -0.3915 -0.9233 20184TIP3 H122061 8.399 9.351 10.647 0.0072 -1.7563 -0.9352 20184TIP3 H222062 8.521 9.273 10.601 0.8449 -0.7440 -0.4586 20185TIP3 OH222063 10.744 7.722 9.294 0.2241 0.1325 0.0848 20185TIP3 H122064 10.698 7.792 9.248 1.4505 0.3619 -0.8507 20185TIP3 H222065 10.797 7.767 9.360 2.0772 0.2716 -1.4236 20186TIP3 OH222066 11.716 6.011 9.794 -0.4835 -0.2732 -0.5429 20186TIP3 H122067 11.732 5.957 9.871 -1.1330 -0.4355 -0.5212 20186TIP3 H222068 11.803 6.040 9.767 -0.3253 0.7197 0.9207 20187TIP3 OH222069 3.135 9.333 0.055 -0.1757 -0.2144 0.7436 20187TIP3 H122070 3.078 9.259 0.033 -0.6220 0.6936 -1.3368 20187TIP3 H222071 3.075 9.405 0.074 0.2629 0.3866 -0.1209 20188TIP3 OH222072 2.425 7.829 9.042 0.0621 -0.9336 -0.3139 20188TIP3 H122073 2.349 7.880 9.073 -0.4805 -1.4368 -0.7946 20188TIP3 H222074 2.501 7.880 9.071 -0.4639 0.0655 -0.6225 20189TIP3 OH222075 2.158 2.400 9.969 0.3779 0.1035 -0.0193 20189TIP3 H122076 2.100 2.333 9.932 -0.1373 0.9617 -0.7991 20189TIP3 H222077 2.234 2.402 9.910 0.7046 -0.2592 0.3855 20190TIP3 OH222078 6.779 4.732 10.002 0.2889 0.2109 0.5588 20190TIP3 H122079 6.788 4.677 9.924 0.5916 -0.9124 1.3554 20190TIP3 H222080 6.805 4.675 10.074 1.0228 1.5448 1.3839 20191TIP3 OH222081 6.234 6.001 8.795 -0.3568 -0.0755 0.5507 20191TIP3 H122082 6.244 6.079 8.850 0.5966 -0.7646 1.3972 20191TIP3 H222083 6.184 5.940 8.850 -1.1285 -0.0611 -0.1201 20192TIP3 OH222084 7.059 5.593 7.851 0.0756 0.1275 0.2306 20192TIP3 H122085 7.019 5.520 7.804 -0.1965 -0.4770 1.3528 20192TIP3 H222086 7.153 5.582 7.837 -0.0452 1.1207 -1.7939 20193TIP3 OH222087 0.814 6.437 9.261 -0.9666 0.3523 0.0032 20193TIP3 H122088 0.767 6.514 9.229 1.3640 1.3040 -1.4004 20193TIP3 H222089 0.869 6.471 9.332 1.2910 0.4399 -1.6821 20194TIP3 OH222090 0.208 6.113 1.477 -0.4007 0.4724 0.1349 20194TIP3 H122091 0.270 6.169 1.523 0.6378 -1.2280 0.9243 20194TIP3 H222092 0.233 6.120 1.384 0.5818 0.2962 0.3746 20195TIP3 OH222093 0.515 2.303 2.184 0.3532 0.3575 -0.0511 20195TIP3 H122094 0.442 2.242 2.200 -0.5793 1.7946 1.5123 20195TIP3 H222095 0.478 2.369 2.126 0.2591 1.2829 1.0205 20196TIP3 OH222096 9.615 1.404 2.525 -0.6463 0.2814 0.2524 20196TIP3 H122097 9.561 1.483 2.534 -1.5847 -0.4017 0.7852 20196TIP3 H222098 9.554 1.336 2.497 0.0296 -0.4235 0.4574 20197TIP3 OH222099 7.532 12.117 9.013 0.7761 0.1328 0.7634 20197TIP3 H122100 7.495 12.145 9.097 0.5113 -0.9084 1.0148 20197TIP3 H222101 7.462 12.065 8.973 1.4072 -0.5556 0.5412 20198TIP3 OH222102 1.727 9.719 0.142 0.2691 -0.0717 -0.1433 20198TIP3 H122103 1.697 9.794 0.091 2.0661 0.5512 -0.3390 20198TIP3 H222104 1.647 9.671 0.162 -0.8902 1.6985 -0.3084 20199TIP3 OH222105 4.265 7.683 1.650 0.3334 -0.6689 -0.1002 20199TIP3 H122106 4.313 7.676 1.567 0.9874 -0.2421 0.2317 20199TIP3 H222107 4.330 7.659 1.716 -0.2471 -1.2335 0.2807 20200TIP3 OH222108 3.019 6.060 10.699 -0.4056 0.6527 0.8864 20200TIP3 H122109 2.929 6.066 10.730 -0.9638 -0.4056 -0.3949 20200TIP3 H222110 3.045 5.971 10.720 -0.2515 0.4283 -0.1925 20201TIP3 OH222111 7.477 3.158 9.063 0.4837 -0.0935 0.3631 20201TIP3 H122112 7.415 3.217 9.104 1.8542 2.4418 -0.9388 20201TIP3 H222113 7.525 3.118 9.135 -0.5096 0.3281 1.2752 20202TIP3 OH222114 11.647 11.779 10.085 0.1299 0.1630 0.0283 20202TIP3 H122115 11.651 11.842 10.014 -1.1056 0.4081 0.1560 20202TIP3 H222116 11.556 11.782 10.115 -0.1477 -2.1280 -0.3786 20203TIP3 OH222117 6.710 4.534 10.790 0.5075 -0.4934 0.0446 20203TIP3 H122118 6.691 4.627 10.778 0.0328 -0.2712 2.1991 20203TIP3 H222119 6.806 4.529 10.793 0.5576 -0.2013 -0.8085 20204TIP3 OH222120 11.314 12.002 7.942 0.5374 0.1398 0.6644 20204TIP3 H122121 11.303 11.950 8.022 -0.2766 -1.1867 -0.2800 20204TIP3 H222122 11.407 12.025 7.941 0.5340 0.3230 2.0716 20205TIP3 OH222123 6.768 0.750 2.829 0.0639 -0.1925 -0.0883 20205TIP3 H122124 6.762 0.841 2.856 0.8365 -0.1873 0.0888 20205TIP3 H222125 6.680 0.727 2.800 -0.5311 0.1273 1.3938 20206TIP3 OH222126 5.928 8.515 2.106 -0.5267 -0.4232 0.0334 20206TIP3 H122127 5.872 8.463 2.049 -1.7863 1.5661 -0.6345 20206TIP3 H222128 5.892 8.500 2.194 -1.1619 -0.3715 -0.2074 20207TIP3 OH222129 7.224 9.474 2.868 -1.3108 0.1633 0.0533 20207TIP3 H122130 7.185 9.396 2.828 -0.8210 -0.6463 1.0935 20207TIP3 H222131 7.224 9.455 2.962 -2.0083 1.8114 0.4343 20208TIP3 OH222132 10.078 10.488 7.619 -0.1075 0.0197 -0.3277 20208TIP3 H122133 10.133 10.495 7.541 0.0020 0.9953 -0.1674 20208TIP3 H222134 9.990 10.470 7.585 0.3302 -1.8470 -0.5762 20209TIP3 OH222135 7.593 9.825 1.194 -0.3928 0.2065 -0.0686 20209TIP3 H122136 7.562 9.836 1.284 -0.2841 -0.3275 0.0324 20209TIP3 H222137 7.581 9.732 1.175 -1.4706 0.5047 -0.9941 20210TIP3 OH222138 9.032 10.513 10.697 0.7012 -0.3973 0.2462 20210TIP3 H122139 8.990 10.567 10.764 -0.8682 -2.9358 1.4593 20210TIP3 H222140 8.999 10.548 10.614 0.1167 0.7745 0.9381 20211TIP3 OH222141 5.807 2.846 2.538 0.3154 0.7354 -0.3678 20211TIP3 H122142 5.894 2.841 2.578 -0.8344 2.3248 2.6794 20211TIP3 H222143 5.779 2.936 2.553 -2.4049 -0.0887 0.0332 20212TIP3 OH222144 8.162 3.343 0.332 0.4323 -0.2425 0.2797 20212TIP3 H122145 8.089 3.341 0.394 0.7397 1.1276 0.7353 20212TIP3 H222146 8.125 3.384 0.254 0.3839 -0.7459 0.0389 20213TIP3 OH222147 6.106 2.719 3.598 0.7536 -0.3463 -0.7608 20213TIP3 H122148 6.174 2.783 3.617 0.8305 -0.6111 -0.1238 20213TIP3 H222149 6.063 2.752 3.519 1.3298 0.0499 -0.9162 20214TIP3 OH222150 11.009 3.895 9.848 0.2203 0.6407 0.0070 20214TIP3 H122151 10.958 3.960 9.800 0.5386 2.3556 1.8889 20214TIP3 H222152 11.077 3.867 9.786 -1.7192 -0.2366 -1.8687 20215TIP3 OH222153 8.331 8.874 3.012 -0.1313 0.9705 0.0425 20215TIP3 H122154 8.318 8.811 3.083 -0.6121 2.3368 1.2140 20215TIP3 H222155 8.395 8.832 2.955 0.3244 -0.1518 1.3134 20216TIP3 OH222156 2.033 9.836 3.454 -0.2538 0.1715 -0.1288 20216TIP3 H122157 2.012 9.861 3.544 -2.0483 -2.6067 0.3635 20216TIP3 H222158 1.963 9.876 3.401 -1.4954 -1.3417 0.2891 20217TIP3 OH222159 8.259 2.733 8.062 0.2294 0.9931 -0.4061 20217TIP3 H122160 8.322 2.765 8.127 1.9285 -0.9124 -1.0132 20217TIP3 H222161 8.299 2.754 7.978 0.0657 -0.2528 -0.8040 20218TIP3 OH222162 2.772 9.299 7.217 0.3740 0.4226 -0.5254 20218TIP3 H122163 2.833 9.257 7.157 0.2427 -0.9756 0.2700 20218TIP3 H222164 2.686 9.284 7.179 0.3421 0.1441 -0.3455 20219TIP3 OH222165 7.171 7.948 8.015 0.8273 0.3897 -0.4912 20219TIP3 H122166 7.082 7.914 8.019 0.9044 -0.0366 -2.0417 20219TIP3 H222167 7.159 8.043 8.002 0.6111 0.4545 0.1511 20220TIP3 OH222168 3.422 4.843 0.130 0.0765 0.2805 0.1015 20220TIP3 H122169 3.337 4.814 0.096 0.5579 -1.8933 0.6319 20220TIP3 H222170 3.485 4.815 0.064 0.5092 0.7356 0.3199 20221TIP3 OH222171 0.908 8.778 2.210 -0.0338 -0.3331 0.0235 20221TIP3 H122172 0.822 8.782 2.167 0.7879 -3.1123 -2.2567 20221TIP3 H222173 0.888 8.772 2.303 -2.3974 -1.4122 -0.4611 20222TIP3 OH222174 7.957 8.435 0.680 0.5938 0.4055 0.2260 20222TIP3 H122175 7.986 8.524 0.697 0.8305 0.2056 0.9009 20222TIP3 H222176 8.000 8.382 0.747 -2.3625 0.2756 2.2053 20223TIP3 OH222177 11.605 10.426 10.416 -0.2401 -0.2049 0.6247 20223TIP3 H122178 11.634 10.344 10.456 -2.7359 -2.1392 -1.1668 20223TIP3 H222179 11.676 10.451 10.357 -0.0174 -1.8931 0.1362 20224TIP3 OH222180 2.722 10.190 2.232 -0.1236 -0.2243 -1.1062 20224TIP3 H122181 2.626 10.200 2.236 -0.0431 0.2487 0.4363 20224TIP3 H222182 2.751 10.260 2.173 -0.6323 0.4989 -0.5179 20225TIP3 OH222183 4.617 9.856 2.215 -0.3992 0.5935 -0.7088 20225TIP3 H122184 4.709 9.854 2.243 -0.4458 -2.9260 -0.4310 20225TIP3 H222185 4.567 9.835 2.293 -1.2546 0.2033 -1.3416 20226TIP3 OH222186 3.056 10.523 10.249 -0.1286 -0.1931 0.1860 20226TIP3 H122187 3.018 10.480 10.173 0.2345 -2.6491 1.3062 20226TIP3 H222188 2.985 10.579 10.283 -0.4094 0.6451 -1.6762 20227TIP3 OH222189 5.525 2.883 10.038 0.3589 -0.4112 -0.6537 20227TIP3 H122190 5.618 2.869 10.058 0.3454 -0.1911 -0.4372 20227TIP3 H222191 5.510 2.831 9.959 0.4157 -1.2799 -0.1025 20228TIP3 OH222192 11.533 5.204 9.281 -0.3059 0.2781 0.1118 20228TIP3 H122193 11.473 5.276 9.259 -0.7552 -0.4534 -1.1777 20228TIP3 H222194 11.601 5.245 9.334 0.5066 2.0865 -2.1881 20229TIP3 OH222195 8.283 1.188 8.492 0.4829 -0.1850 -0.2268 20229TIP3 H122196 8.282 1.256 8.425 0.4421 -0.2135 -0.2557 20229TIP3 H222197 8.240 1.228 8.568 1.6596 0.2743 0.2120 20230TIP3 OH222198 4.261 1.106 2.303 -0.0331 0.0395 -0.3380 20230TIP3 H122199 4.242 1.131 2.212 -1.2497 -0.3912 -0.2267 20230TIP3 H222200 4.305 1.182 2.340 2.7980 -0.6592 -1.9447 20231TIP3 OH222201 4.394 11.900 7.301 0.3432 0.1370 -0.5093 20231TIP3 H122202 4.458 11.838 7.334 -1.2694 -1.3906 -0.0590 20231TIP3 H222203 4.429 11.986 7.324 0.2079 -0.7149 3.7712 20232TIP3 OH222204 8.927 9.903 8.879 0.3562 0.1921 1.1484 20232TIP3 H122205 8.965 9.988 8.860 0.8370 -0.2895 -0.1044 20232TIP3 H222206 8.875 9.918 8.958 0.8551 1.5135 1.2541 20233TIP3 OH222207 3.079 5.453 10.829 0.1199 0.0585 0.3399 20233TIP3 H122208 3.154 5.448 10.889 0.7600 -0.9451 -0.5053 20233TIP3 H222209 3.017 5.390 10.863 0.0800 0.1747 0.4821 20234TIP3 OH222210 3.879 9.334 8.363 0.5809 0.2571 -0.1008 20234TIP3 H122211 3.889 9.306 8.272 0.9922 -0.3006 0.1097 20234TIP3 H222212 3.964 9.315 8.404 0.0972 -0.4172 0.6366 20235TIP3 OH222213 7.839 0.117 10.835 -0.3776 0.3334 0.1268 20235TIP3 H122214 7.830 0.078 10.922 0.3585 -1.7911 -0.6849 20235TIP3 H222215 7.895 0.193 10.849 0.0447 -0.1935 1.4570 20236TIP3 OH222216 6.955 9.002 0.982 0.0576 -0.0608 0.2827 20236TIP3 H122217 7.016 8.933 0.958 0.4314 0.3279 0.1204 20236TIP3 H222218 6.974 9.074 0.922 0.5993 0.6921 1.3386 20237TIP3 OH222219 11.800 1.085 1.764 0.3950 -0.3098 -0.0761 20237TIP3 H122220 11.721 1.133 1.738 -0.2779 -1.1230 0.4145 20237TIP3 H222221 11.768 1.000 1.795 1.3608 -0.2332 1.2377 20238TIP3 OH222222 9.339 0.238 8.637 0.0976 -0.4001 -0.7081 20238TIP3 H122223 9.380 0.238 8.723 -2.6816 1.0939 0.7491 20238TIP3 H222224 9.398 0.185 8.582 1.7000 -1.8256 2.1697 20239TIP3 OH222225 9.511 1.571 7.967 -0.0552 -0.0695 -0.3333 20239TIP3 H122226 9.572 1.532 7.905 0.4493 -1.0757 0.7502 20239TIP3 H222227 9.562 1.582 8.047 -1.4277 -1.6737 0.8540 20240TIP3 OH222228 4.225 9.240 9.062 -0.3278 -0.1598 0.4628 20240TIP3 H122229 4.201 9.331 9.074 -1.8754 -0.4702 -0.0460 20240TIP3 H222230 4.148 9.190 9.090 0.0341 -1.2536 -0.3719 20241TIP3 OH222231 8.463 4.093 3.396 -0.1971 -0.7955 -0.1369 20241TIP3 H122232 8.441 4.182 3.426 3.3763 0.7412 -1.5068 20241TIP3 H222233 8.500 4.051 3.474 -0.5087 -0.5423 0.1544 20242TIP3 OH222234 2.174 3.138 2.967 -0.5141 -0.2890 0.0513 20242TIP3 H122235 2.204 3.217 2.922 -0.7620 -0.5245 -0.5371 20242TIP3 H222236 2.226 3.135 3.047 0.0465 0.0507 -0.2927 20243TIP3 OH222237 3.519 4.026 1.024 -0.1116 0.0174 0.5503 20243TIP3 H122238 3.482 4.090 1.085 1.0051 0.6193 0.6156 20243TIP3 H222239 3.614 4.039 1.030 0.3895 -3.3405 2.4931 20244TIP3 OH222240 4.455 1.157 1.852 -0.2652 0.2398 0.1975 20244TIP3 H122241 4.518 1.116 1.912 0.4577 1.4118 0.2596 20244TIP3 H222242 4.471 1.251 1.860 -0.0208 0.4281 -1.9779 20245TIP3 OH222243 10.419 2.755 3.268 0.2063 -0.4201 0.2835 20245TIP3 H122244 10.473 2.710 3.202 -0.5026 -1.2658 0.2591 20245TIP3 H222245 10.376 2.684 3.316 -2.0774 0.2132 -0.6896 20246TIP3 OH222246 9.747 10.141 8.896 0.1232 -0.2655 0.0772 20246TIP3 H122247 9.688 10.141 8.971 1.9944 -0.5478 1.6479 20246TIP3 H222248 9.691 10.127 8.820 -1.6374 -1.9795 1.6056 20247TIP3 OH222249 5.632 11.646 3.749 0.4678 -0.4080 0.0709 20247TIP3 H122250 5.644 11.571 3.691 -1.9736 -2.2507 1.7466 20247TIP3 H222251 5.646 11.611 3.837 0.4943 1.4242 0.8381 20248TIP3 OH222252 9.524 10.281 9.479 0.1651 0.4797 -0.8948 20248TIP3 H122253 9.466 10.240 9.544 -1.1393 0.6687 -1.8991 20248TIP3 H222254 9.555 10.360 9.523 2.9202 -1.5537 1.1697 20249TIP3 OH222255 8.134 2.499 10.268 0.3252 -0.8129 0.1458 20249TIP3 H122256 8.057 2.447 10.244 -0.1384 -0.0907 0.0165 20249TIP3 H222257 8.105 2.590 10.258 0.6504 -0.5024 1.8088 20250TIP3 OH222258 8.123 7.382 9.760 -0.4871 0.2267 -0.0012 20250TIP3 H122259 8.035 7.343 9.757 -0.4773 0.2315 -2.0715 20250TIP3 H222260 8.117 7.449 9.828 -1.8407 -0.3318 0.4757 20251TIP3 OH222261 7.908 3.875 2.145 -0.2822 -0.7529 -0.0145 20251TIP3 H122262 7.990 3.830 2.123 -0.4354 -0.8479 -0.4162 20251TIP3 H222263 7.846 3.804 2.162 -0.2079 -0.6775 0.5700 20252TIP3 OH222264 1.448 7.628 1.453 0.0511 -0.1033 0.3131 20252TIP3 H122265 1.541 7.642 1.471 -0.2610 1.9704 0.5397 20252TIP3 H222266 1.438 7.644 1.359 -0.2094 0.5936 0.4526 20253TIP3 OH222267 3.938 8.305 10.563 0.2287 -0.4210 -0.0609 20253TIP3 H122268 3.957 8.310 10.469 -0.6823 -0.5720 -0.2623 20253TIP3 H222269 3.957 8.393 10.597 -0.8576 0.0625 -0.6681 20254TIP3 OH222270 2.884 5.616 11.006 0.1339 -0.0881 -0.4853 20254TIP3 H122271 2.842 5.597 10.923 2.0022 0.0862 -1.5260 20254TIP3 H222272 2.941 5.540 11.022 0.3288 0.2035 0.2785 20255TIP3 OH222273 8.008 0.268 3.522 0.2377 0.4440 -0.1487 20255TIP3 H122274 7.975 0.331 3.586 1.8921 0.3823 0.8295 20255TIP3 H222275 7.944 0.269 3.451 -1.7629 0.4015 1.5611 20256TIP3 OH222276 11.294 3.549 10.145 0.5545 -0.0097 0.5525 20256TIP3 H122277 11.260 3.469 10.186 -1.5961 0.9464 0.7503 20256TIP3 H222278 11.296 3.614 10.215 0.1794 0.7006 -0.0872 20257TIP3 OH222279 0.341 0.341 7.811 -0.2745 0.1984 -0.1397 20257TIP3 H122280 0.360 0.360 7.719 -0.8403 3.2037 0.2531 20257TIP3 H222281 0.427 0.347 7.854 -0.1777 -0.0341 -0.2962 20258TIP3 OH222282 7.971 5.334 0.073 0.7623 0.3586 0.1596 20258TIP3 H122283 8.060 5.315 0.102 0.6203 -0.9658 -0.2136 20258TIP3 H222284 7.928 5.249 0.068 -0.8130 1.0437 1.2162 20259TIP3 OH222285 6.257 4.493 1.004 0.2767 0.3848 0.1358 20259TIP3 H122286 6.271 4.573 1.054 -1.7467 0.0138 1.4054 20259TIP3 H222287 6.254 4.522 0.913 2.1915 1.3303 0.3070 20260TIP3 OH222288 4.665 10.397 9.567 -0.4537 -0.3302 0.2473 20260TIP3 H122289 4.704 10.317 9.602 0.1302 -0.6833 -1.1433 20260TIP3 H222290 4.621 10.437 9.642 -0.5640 -1.8288 1.0215 20261TIP3 OH222291 2.229 7.204 8.046 -0.1006 0.0566 -0.0369 20261TIP3 H122292 2.144 7.209 8.000 -1.0795 0.8504 1.7621 20261TIP3 H222293 2.206 7.185 8.137 1.7910 -1.5329 0.1840 20262TIP3 OH222294 2.593 7.920 2.774 -0.2844 0.2053 0.5396 20262TIP3 H122295 2.629 7.996 2.729 -2.0990 0.2909 -0.8886 20262TIP3 H222296 2.499 7.937 2.779 -0.7373 -1.8877 0.1919 20263TIP3 OH222297 3.742 0.693 3.087 -0.4086 -0.0036 -0.9193 20263TIP3 H122298 3.751 0.665 3.178 0.5854 0.6907 -0.7925 20263TIP3 H222299 3.657 0.658 3.060 0.3611 -2.3376 -0.5125 20264TIP3 OH222300 12.027 11.637 9.283 1.0920 -0.4541 0.2004 20264TIP3 H122301 12.085 11.660 9.211 0.8105 -0.0443 0.0987 20264TIP3 H222302 11.991 11.552 9.259 0.6003 -0.0817 -0.4030 20265TIP3 OH222303 0.195 1.049 10.562 0.2167 -0.4021 0.6691 20265TIP3 H122304 0.144 1.080 10.636 0.6263 -2.1512 1.7413 20265TIP3 H222305 0.285 1.046 10.594 0.7547 0.8986 -0.6197 20266TIP3 OH222306 2.188 8.948 1.360 0.3974 -0.1824 0.0790 20266TIP3 H122307 2.111 8.908 1.400 0.2619 -1.0422 -1.0121 20266TIP3 H222308 2.257 8.937 1.425 0.0457 -1.0448 0.3210 20267TIP3 OH222309 2.316 8.916 0.928 -0.2766 0.0533 0.3167 20267TIP3 H122310 2.399 8.928 0.974 0.1028 1.6217 -0.7084 20267TIP3 H222311 2.253 8.966 0.979 -0.0505 0.9950 -0.3066 20268TIP3 OH222312 2.428 1.709 7.204 -0.2940 -0.1937 0.1311 20268TIP3 H122313 2.417 1.620 7.171 -0.4786 0.5192 -1.8203 20268TIP3 H222314 2.520 1.714 7.229 -0.0870 -0.6787 -0.5219 20269TIP3 OH222315 5.616 11.816 7.445 0.1881 -0.1749 0.3811 20269TIP3 H122316 5.701 11.854 7.466 -0.2590 0.4071 1.1598 20269TIP3 H222317 5.563 11.831 7.523 -0.9248 0.3276 -0.4544 20270TIP3 OH222318 0.672 6.615 6.972 -0.3754 0.3214 0.6657 20270TIP3 H122319 0.611 6.552 7.009 -2.0026 0.7529 -1.0947 20270TIP3 H222320 0.758 6.590 7.007 -1.4074 -0.9012 2.4557 20271TIP3 OH222321 5.698 4.730 8.583 0.8726 -0.0736 0.2368 20271TIP3 H122322 5.734 4.746 8.670 1.6265 -2.9575 0.5611 20271TIP3 H222323 5.775 4.717 8.527 0.3844 -0.4727 -0.3520 20272TIP3 OH222324 1.084 3.645 9.396 0.2678 0.1538 0.2085 20272TIP3 H122325 1.172 3.675 9.418 -0.6723 3.0976 0.4445 20272TIP3 H222326 1.077 3.659 9.301 0.9172 -2.8513 -0.3969 20273TIP3 OH222327 3.714 7.774 0.745 -0.4748 -0.4994 0.2724 20273TIP3 H122328 3.740 7.684 0.724 -1.0599 -0.5623 -0.2145 20273TIP3 H222329 3.679 7.808 0.663 -1.3174 -0.2073 0.7469 20274TIP3 OH222330 9.528 2.818 1.603 0.5720 -0.0687 0.2252 20274TIP3 H122331 9.559 2.908 1.593 0.0765 0.1100 0.2515 20274TIP3 H222332 9.574 2.769 1.535 2.0040 -0.1024 1.1759 20275TIP3 OH222333 7.695 10.139 8.697 -0.1664 -0.1380 0.7593 20275TIP3 H122334 7.692 10.228 8.732 -3.8117 0.3671 -0.4733 20275TIP3 H222335 7.696 10.083 8.774 3.4191 0.7924 1.5928 20276TIP3 OH222336 4.270 3.095 9.535 -0.3537 0.3121 -0.1654 20276TIP3 H122337 4.197 3.069 9.478 -0.2700 -0.1498 -0.0648 20276TIP3 H222338 4.289 3.017 9.587 1.2428 -0.1083 -1.2788 20277TIP3 OH222339 11.395 2.328 3.722 0.1812 -0.1023 -0.0760 20277TIP3 H122340 11.422 2.236 3.715 0.1999 -0.3139 2.0561 20277TIP3 H222341 11.300 2.325 3.722 0.1823 -0.1793 0.5100 20278TIP3 OH222342 2.567 6.565 2.738 0.0277 0.3260 0.1019 20278TIP3 H122343 2.625 6.489 2.732 -0.3285 0.1346 -1.3725 20278TIP3 H222344 2.548 6.587 2.646 -1.3417 1.0578 0.5387 20279TIP3 OH222345 4.451 7.403 8.691 0.3323 -0.5215 -0.1421 20279TIP3 H122346 4.466 7.309 8.680 1.4051 -0.4038 0.2571 20279TIP3 H222347 4.358 7.409 8.714 0.1529 -1.4492 -0.5556 20280TIP3 OH222348 7.381 9.626 0.192 -0.2854 0.6830 0.4676 20280TIP3 H122349 7.410 9.550 0.142 -4.6961 0.1199 -1.7746 20280TIP3 H222350 7.415 9.701 0.143 -0.4048 0.1060 -0.5250 20281TIP3 OH222351 10.137 8.287 10.647 -0.7087 0.0284 0.2044 20281TIP3 H122352 10.051 8.254 10.622 -1.3063 0.5539 1.5014 20281TIP3 H222353 10.177 8.217 10.697 -1.2485 0.5578 1.4067 20282TIP3 OH222354 6.387 11.572 7.962 -0.0423 0.1902 -0.1368 20282TIP3 H122355 6.298 11.569 7.997 -0.3355 -2.3429 -0.9322 20282TIP3 H222356 6.442 11.588 8.039 -0.9623 -1.5669 0.9560 20283TIP3 OH222357 6.673 8.554 1.447 0.1699 0.8490 -0.4516 20283TIP3 H122358 6.704 8.642 1.466 1.0348 0.1335 1.7096 20283TIP3 H222359 6.586 8.551 1.487 0.2090 0.6805 -0.3804 20284TIP3 OH222360 1.203 10.812 7.708 -0.0914 -0.7424 0.2920 20284TIP3 H122361 1.143 10.883 7.683 -0.3259 -1.0772 -0.1138 20284TIP3 H222362 1.288 10.856 7.718 -0.6100 -0.0451 2.0933 20285TIP3 OH222363 6.248 7.249 1.698 -0.0935 -0.1987 0.8500 20285TIP3 H122364 6.242 7.279 1.607 -1.3918 -1.1617 0.5969 20285TIP3 H222365 6.342 7.239 1.714 0.1258 -0.7604 -0.6398 20286TIP3 OH222366 7.727 10.137 2.457 -0.2281 0.6340 0.2850 20286TIP3 H122367 7.801 10.121 2.516 -0.7407 0.1496 0.8061 20286TIP3 H222368 7.756 10.103 2.372 -0.2773 -0.6529 0.7546 20287TIP3 OH222369 0.822 10.890 0.659 0.1241 -0.6417 0.2254 20287TIP3 H122370 0.843 10.839 0.580 -0.7691 1.4297 -1.4586 20287TIP3 H222371 0.742 10.850 0.693 -0.1181 -0.8724 -0.5924 20288TIP3 OH222372 0.055 11.837 2.012 0.5528 0.7219 0.5175 20288TIP3 H122373 0.010 11.756 1.985 -0.4264 1.0680 1.0890 20288TIP3 H222374 0.125 11.847 1.948 -0.9150 0.8185 -1.1426 20289TIP3 OH222375 10.727 2.810 1.917 -0.5029 0.0960 -0.4250 20289TIP3 H122376 10.731 2.714 1.923 -0.8279 0.0797 -0.4444 20289TIP3 H222377 10.634 2.829 1.909 -0.3959 0.3666 -1.1248 20290TIP3 OH222378 10.613 10.546 9.519 0.3785 0.4684 0.1896 20290TIP3 H122379 10.583 10.523 9.432 1.6033 -0.5326 0.0098 20290TIP3 H222380 10.637 10.463 9.560 -0.9655 0.8079 1.8185 20291TIP3 OH222381 3.751 3.185 0.141 -0.4436 0.7933 0.0743 20291TIP3 H122382 3.799 3.243 0.200 0.3863 0.7248 -0.5175 20291TIP3 H222383 3.701 3.128 0.199 -0.6515 1.5740 0.6824 20292TIP3 OH222384 7.540 4.355 8.251 -0.4025 -0.2873 -0.3522 20292TIP3 H122385 7.568 4.334 8.163 1.9118 0.4833 0.1454 20292TIP3 H222386 7.566 4.446 8.265 -0.8102 -0.3536 1.1023 20293TIP3 OH222387 11.371 1.882 10.927 -0.0977 -0.0863 0.3156 20293TIP3 H122388 11.373 1.799 10.880 0.1601 -1.7006 2.9971 20293TIP3 H222389 11.284 1.885 10.968 0.1764 0.5720 0.8806 20294TIP3 OH222390 7.371 7.901 0.141 -0.2547 0.1575 -0.2094 20294TIP3 H122391 7.444 7.845 0.113 1.9394 1.2438 2.7082 20294TIP3 H222392 7.331 7.932 0.060 1.2782 -2.0393 -1.9299 20295TIP3 OH222393 7.685 4.295 2.430 -0.2712 0.2322 0.2743 20295TIP3 H122394 7.747 4.309 2.358 -0.9105 1.1112 -0.1220 20295TIP3 H222395 7.708 4.209 2.465 1.7668 0.9142 0.7375 20296TIP3 OH222396 3.159 3.073 2.057 0.0401 0.3368 0.6883 20296TIP3 H122397 3.096 3.033 1.997 1.0989 -0.5959 0.1576 20296TIP3 H222398 3.199 3.144 2.006 -0.2648 0.6513 0.8809 20297TIP3 OH222399 8.724 9.905 0.995 -0.1392 -0.1128 0.2132 20297TIP3 H122400 8.666 9.843 0.952 0.9272 -0.2124 -1.1536 20297TIP3 H222401 8.763 9.955 0.923 -0.4328 1.6723 1.2272 20298TIP3 OH222402 6.792 2.954 2.830 -0.1055 0.0732 0.0449 20298TIP3 H122403 6.742 3.013 2.773 -1.7392 -0.2107 1.1273 20298TIP3 H222404 6.840 2.897 2.769 -0.5664 0.8031 -1.0250 20299TIP3 OH222405 8.733 2.978 2.481 0.1459 0.2787 0.1600 20299TIP3 H122406 8.697 2.901 2.438 -1.9687 0.7106 1.0554 20299TIP3 H222407 8.811 2.999 2.430 -0.5936 -0.9802 -1.6003 20300TIP3 OH222408 10.001 4.178 9.635 -0.3597 -0.0997 -0.5985 20300TIP3 H122409 10.038 4.111 9.577 -2.3128 -0.3441 -1.6461 20300TIP3 H222410 10.017 4.260 9.589 0.1828 -0.0476 -0.3239 20301TIP3 OH222411 10.301 11.348 8.542 -0.0330 -0.2176 -0.5557 20301TIP3 H122412 10.324 11.329 8.451 0.0101 0.9508 -0.7986 20301TIP3 H222413 10.356 11.422 8.566 -0.2053 -0.3745 0.3609 20302TIP3 OH222414 5.543 0.417 9.554 0.1870 -0.3537 -0.2736 20302TIP3 H122415 5.585 0.345 9.600 -1.5661 -0.2250 1.6665 20302TIP3 H222416 5.460 0.381 9.523 0.3803 0.1831 -1.4885 20303TIP3 OH222417 0.461 2.785 3.659 0.2345 -0.0789 0.6556 20303TIP3 H122418 0.548 2.747 3.648 0.6241 0.5387 1.4773 20303TIP3 H222419 0.471 2.848 3.730 -0.5864 0.9741 -0.1395 20304TIP3 OH222420 1.326 11.015 9.243 0.3461 0.4831 -0.7626 20304TIP3 H122421 1.281 10.932 9.232 0.6429 0.4102 -1.5402 20304TIP3 H222422 1.344 11.044 9.153 -2.0093 2.6453 -0.6441 20305TIP3 OH222423 0.998 8.700 7.952 0.2202 0.1038 -0.2560 20305TIP3 H122424 1.047 8.711 8.034 0.1163 2.9703 -0.4776 20305TIP3 H222425 1.062 8.668 7.889 0.7765 -0.1948 0.4462 20306TIP3 OH222426 7.483 11.829 9.100 -0.2980 0.0487 0.1380 20306TIP3 H122427 7.531 11.879 9.034 0.5133 -0.4763 0.3147 20306TIP3 H222428 7.503 11.738 9.081 -2.4461 -0.3161 -0.7234 20307TIP3 OH222429 1.601 10.588 10.869 0.1917 -0.0025 -0.1314 20307TIP3 H122430 1.601 10.652 10.797 -0.3347 0.7008 0.4839 20307TIP3 H222431 1.546 10.627 10.936 -0.2599 -1.1841 0.2027 20308TIP3 OH222432 0.309 7.468 10.954 0.2160 0.2722 -0.0938 20308TIP3 H122433 0.266 7.549 10.979 0.2300 0.6294 -1.1656 20308TIP3 H222434 0.238 7.412 10.923 -0.0460 -0.8287 2.2872 20309TIP3 OH222435 3.601 11.053 10.636 0.5429 -0.0402 -0.3451 20309TIP3 H122436 3.629 11.143 10.621 0.7157 0.1574 1.0330 20309TIP3 H222437 3.576 11.021 10.550 1.5696 0.9545 -1.0376 20310TIP3 OH222438 6.216 0.138 7.698 0.2639 0.2135 0.0071 20310TIP3 H122439 6.166 0.181 7.768 -0.3215 -0.4543 0.0184 20310TIP3 H222440 6.230 0.049 7.730 1.2613 0.3152 -0.1126 20311TIP3 OH222441 7.057 10.554 9.923 -0.0962 0.5617 -0.6148 20311TIP3 H122442 7.038 10.505 9.843 -2.0494 1.5944 -0.8485 20311TIP3 H222443 7.143 10.523 9.950 0.1737 -0.5552 -2.5500 20312TIP3 OH222444 4.586 3.160 2.094 0.1740 -0.4002 0.3385 20312TIP3 H122445 4.594 3.117 2.179 0.8788 -1.7987 -0.3942 20312TIP3 H222446 4.628 3.100 2.032 -0.3850 0.5394 -1.0226 20313TIP3 OH222447 5.726 11.468 10.961 -0.5037 0.1870 -0.0274 20313TIP3 H122448 5.689 11.556 10.968 -1.6042 -0.3960 2.2730 20313TIP3 H222449 5.802 11.468 11.020 -0.4464 -0.3839 -0.0907 20314TIP3 OH222450 2.314 4.942 3.430 -0.3979 -0.4667 -0.3783 20314TIP3 H122451 2.275 4.924 3.345 -1.0311 1.5607 -0.5573 20314TIP3 H222452 2.251 4.906 3.493 -0.4492 -1.0059 -0.7275 20315TIP3 OH222453 3.780 3.830 0.477 0.6356 0.2105 0.0172 20315TIP3 H122454 3.712 3.770 0.507 2.0066 -1.2445 0.3621 20315TIP3 H222455 3.859 3.776 0.472 2.0498 2.0977 0.7776 20316TIP3 OH222456 11.072 6.417 8.559 0.3509 0.2331 -0.0335 20316TIP3 H122457 11.164 6.395 8.572 -0.1176 -2.5105 -0.6107 20316TIP3 H222458 11.060 6.415 8.464 -0.9124 -3.0684 0.0463 20317TIP3 OH222459 3.969 5.401 2.741 0.3509 0.6193 -0.0106 20317TIP3 H122460 4.025 5.324 2.731 0.3471 0.4352 1.2265 20317TIP3 H222461 3.943 5.399 2.834 1.7805 3.0688 0.5167 20318TIP3 OH222462 6.038 0.803 2.005 0.4045 -0.4465 -0.1724 20318TIP3 H122463 6.100 0.746 1.959 -0.4661 -1.8938 0.3796 20318TIP3 H222464 5.952 0.779 1.969 -0.1574 -0.7322 1.2977 20319TIP3 OH222465 3.653 7.419 10.843 0.0609 -0.5280 0.0186 20319TIP3 H122466 3.726 7.404 10.783 -0.0153 -0.2823 -0.1347 20319TIP3 H222467 3.653 7.513 10.859 1.1591 -0.7718 1.7705 20320TIP3 OH222468 4.832 9.350 9.331 -0.1046 -0.0855 -0.7143 20320TIP3 H122469 4.783 9.269 9.336 2.8011 -1.8886 1.3508 20320TIP3 H222470 4.892 9.338 9.257 0.0206 0.4020 -0.7011 20321TIP3 OH222471 0.386 2.705 0.445 -0.1217 -0.3399 -0.2812 20321TIP3 H122472 0.326 2.634 0.421 1.6211 -2.0065 0.0783 20321TIP3 H222473 0.434 2.723 0.365 -1.5651 1.5437 -0.7824 20322TIP3 OH222474 10.887 0.410 10.147 0.2591 0.3185 -0.3166 20322TIP3 H122475 10.926 0.484 10.103 0.9887 0.3176 0.3036 20322TIP3 H222476 10.861 0.444 10.233 -2.0137 0.5733 -1.0311 20323TIP3 OH222477 3.952 3.158 3.182 -0.1138 0.0213 -0.0777 20323TIP3 H122478 3.948 3.253 3.171 0.1250 0.1193 0.6041 20323TIP3 H222479 4.002 3.146 3.263 0.5231 -0.7052 -0.5629 20324TIP3 OH222480 10.860 4.210 2.286 0.0335 0.0605 -0.3875 20324TIP3 H122481 10.871 4.116 2.303 1.4044 0.1485 -0.6528 20324TIP3 H222482 10.870 4.251 2.372 2.4403 0.1562 -0.6371 20325TIP3 OH222483 0.404 4.932 1.845 0.0184 0.0511 -0.6818 20325TIP3 H122484 0.468 4.941 1.916 -0.1096 -2.7667 -0.1337 20325TIP3 H222485 0.399 4.838 1.827 -0.5400 0.5547 -3.9260 20326TIP3 OH222486 9.906 3.305 1.304 -0.2537 0.0499 -0.4012 20326TIP3 H122487 9.827 3.256 1.326 -1.4805 1.0072 -2.3303 20326TIP3 H222488 9.894 3.390 1.347 -1.5811 1.1072 -2.6432 20327TIP3 OH222489 4.624 1.902 8.737 0.2556 0.1915 -0.1973 20327TIP3 H122490 4.570 1.832 8.703 0.1358 -0.0135 0.4105 20327TIP3 H222491 4.592 1.918 8.826 0.4748 0.8089 -0.2181 20328TIP3 OH222492 6.343 11.353 8.575 -0.6406 -0.0809 0.2842 20328TIP3 H122493 6.299 11.278 8.534 -2.0570 0.7193 0.2603 20328TIP3 H222494 6.413 11.315 8.628 -1.9089 -1.5014 1.0058 20329TIP3 OH222495 2.949 6.256 3.132 0.8272 -0.3746 0.5176 20329TIP3 H122496 3.035 6.230 3.164 0.6575 -0.6078 0.7919 20329TIP3 H222497 2.894 6.258 3.211 0.7525 0.4705 0.4530 20330TIP3 OH222498 5.640 9.140 10.087 -0.3091 0.7218 0.1282 20330TIP3 H122499 5.620 9.231 10.068 0.7785 1.1893 1.0677 20330TIP3 H222500 5.656 9.138 10.181 -2.2216 -0.8347 0.4834 20331TIP3 OH222501 3.725 0.959 2.200 0.3432 -0.4586 0.0794 20331TIP3 H122502 3.790 1.022 2.168 0.4274 -1.3124 -1.5590 20331TIP3 H222503 3.654 1.014 2.235 1.5618 0.4913 1.1471 20332TIP3 OH222504 0.879 7.817 2.183 -0.0341 -0.1815 0.1075 20332TIP3 H122505 0.939 7.851 2.249 -0.0174 1.7617 -0.8484 20332TIP3 H222506 0.817 7.887 2.168 -0.8995 -1.1268 -0.9137 20333TIP3 OH222507 2.281 11.607 1.829 0.5322 1.0111 0.5427 20333TIP3 H122508 2.248 11.585 1.743 -0.3164 0.6278 0.9533 20333TIP3 H222509 2.312 11.698 1.820 0.7964 0.8504 -0.2439 20334TIP3 OH222510 1.923 12.101 7.780 0.4125 0.8914 -0.0620 20334TIP3 H122511 1.997 12.108 7.839 0.8511 -0.2176 -0.4583 20334TIP3 H222512 1.856 12.053 7.829 -0.2549 2.3279 0.4750 20335TIP3 OH222513 4.385 5.150 4.469 -0.6458 -0.5777 -0.0711 20335TIP3 H122514 4.412 5.172 4.558 -1.0224 -2.4384 0.5265 20335TIP3 H222515 4.310 5.208 4.452 -0.4332 -0.0514 0.7177 20336TIP3 OH222516 9.061 9.319 3.138 0.3222 -0.2541 0.2941 20336TIP3 H122517 8.972 9.317 3.104 0.2881 -0.5838 0.3981 20336TIP3 H222518 9.050 9.344 3.230 0.4399 0.9908 -0.0085 20337TIP3 OH222519 6.092 11.574 0.678 -0.0497 0.2730 0.5430 20337TIP3 H122520 6.029 11.614 0.617 -0.1758 -0.4240 0.1981 20337TIP3 H222521 6.056 11.592 0.765 0.3950 1.7173 0.4433 20338TIP3 OH222522 0.216 8.434 1.243 -0.4226 0.4298 -0.0244 20338TIP3 H122523 0.183 8.416 1.331 -1.9338 -0.3982 -0.7198 20338TIP3 H222524 0.177 8.518 1.220 0.2821 0.8322 0.2297 20339TIP3 OH222525 3.287 10.534 0.096 -0.3714 -0.1365 -0.1630 20339TIP3 H122526 3.310 10.516 0.005 0.6406 -0.2270 0.1080 20339TIP3 H222527 3.236 10.615 0.091 0.0226 0.0865 -0.7711 20340TIP3 OH222528 3.544 10.936 4.004 -0.6395 0.8871 -0.1161 20340TIP3 H122529 3.473 10.908 3.947 -0.5872 1.8030 -0.6498 20340TIP3 H222530 3.615 10.874 3.987 -1.2197 0.1062 0.2535 20341TIP3 OH222531 3.589 7.027 9.346 -0.2221 -0.4948 0.6800 20341TIP3 H122532 3.505 7.064 9.373 0.1316 -0.6493 2.0426 20341TIP3 H222533 3.569 6.936 9.324 -0.2549 -0.8213 1.9853 20342TIP3 OH222534 2.820 5.420 0.172 0.4362 0.8066 -0.0158 20342TIP3 H122535 2.724 5.416 0.179 0.5032 -1.8990 0.2516 20342TIP3 H222536 2.845 5.493 0.229 -1.3240 0.2670 1.5418 20343TIP3 OH222537 8.593 0.858 1.533 -0.2399 1.0667 -0.1076 20343TIP3 H122538 8.617 0.865 1.441 -2.7232 -2.4349 -1.2274 20343TIP3 H222539 8.653 0.792 1.569 -0.8860 0.5891 0.1053 20344TIP3 OH222540 9.345 7.088 10.022 0.2750 -0.1467 -0.4978 20344TIP3 H122541 9.401 7.166 10.025 0.2546 -0.1515 1.9000 20344TIP3 H222542 9.288 7.097 10.098 0.2853 -2.5152 -0.1493 20345TIP3 OH222543 9.918 5.158 0.173 0.3386 0.1597 0.1587 20345TIP3 H122544 9.942 5.243 0.210 -2.0681 0.2918 1.6810 20345TIP3 H222545 9.822 5.157 0.177 0.2635 -2.2838 -0.6322 20346TIP3 OH222546 0.380 3.801 1.339 -0.4448 -0.2194 -0.0516 20346TIP3 H122547 0.424 3.721 1.308 -0.7820 -0.0273 -1.0514 20346TIP3 H222548 0.448 3.868 1.335 -0.9936 0.2925 -2.5000 20347TIP3 OH222549 11.479 7.680 2.292 -0.5433 0.0392 -0.1137 20347TIP3 H122550 11.510 7.620 2.224 0.2518 -1.8361 1.7423 20347TIP3 H222551 11.559 7.724 2.323 -0.5934 -0.4540 0.7593 20348TIP3 OH222552 2.022 7.102 8.893 -0.7298 -0.2464 -0.0801 20348TIP3 H122553 1.981 7.022 8.861 -0.5009 -0.0689 -0.8358 20348TIP3 H222554 2.112 7.076 8.914 -0.8719 -0.3561 0.4026 20349TIP3 OH222555 0.171 7.390 7.430 0.3709 0.1951 -0.1129 20349TIP3 H122556 0.137 7.374 7.518 1.6456 -1.6779 0.1168 20349TIP3 H222557 0.189 7.302 7.396 -0.3587 0.8613 -2.3780 20350TIP3 OH222558 2.100 11.066 1.455 0.3573 0.2724 -0.5611 20350TIP3 H122559 2.053 11.074 1.372 -1.3164 -1.9800 0.0552 20350TIP3 H222560 2.060 11.133 1.511 1.6413 1.9471 -1.5551 20351TIP3 OH222561 2.959 5.110 0.300 -0.4431 -0.3858 0.2494 20351TIP3 H122562 2.938 5.108 0.207 -0.8756 -0.6979 0.3526 20351TIP3 H222563 2.881 5.145 0.342 -0.4125 -0.6610 0.5401 20352TIP3 OH222564 11.390 4.927 1.762 0.0060 0.1019 0.2732 20352TIP3 H122565 11.476 4.885 1.759 -0.3702 -0.6405 -0.6061 20352TIP3 H222566 11.409 5.021 1.765 0.8366 -0.0512 0.0162 20353TIP3 OH222567 9.649 6.026 8.187 0.5191 -0.1017 -0.3593 20353TIP3 H122568 9.656 6.106 8.136 0.4817 0.4092 0.4183 20353TIP3 H222569 9.730 6.022 8.237 0.6943 -0.7629 -0.6859 20354TIP3 OH222570 3.390 1.563 8.131 0.0636 -0.2067 -0.6948 20354TIP3 H122571 3.474 1.575 8.176 -0.0149 -0.6790 -0.4060 20354TIP3 H222572 3.382 1.639 8.074 0.4046 0.1524 -0.2758 20355TIP3 OH222573 1.354 2.788 2.888 -0.5715 -0.5757 -0.5789 20355TIP3 H122574 1.290 2.802 2.818 -1.0347 1.4266 0.1798 20355TIP3 H222575 1.301 2.770 2.966 -0.3062 1.1897 0.0743 20356TIP3 OH222576 0.614 7.475 2.719 0.7292 -0.1607 -0.3923 20356TIP3 H122577 0.659 7.553 2.688 0.2359 1.1347 1.9340 20356TIP3 H222578 0.531 7.507 2.754 1.4176 -1.3267 2.6440 20357TIP3 OH222579 3.151 11.674 8.347 -0.2098 -0.3716 0.1754 20357TIP3 H122580 3.073 11.701 8.394 0.0643 -0.9299 0.9817 20357TIP3 H222581 3.196 11.614 8.407 1.3382 0.6854 0.1472 20358TIP3 OH222582 3.533 3.729 1.314 -0.3405 0.3920 0.6809 20358TIP3 H122583 3.572 3.737 1.401 0.6598 0.7077 0.2120 20358TIP3 H222584 3.550 3.638 1.288 -0.6698 0.2876 0.8201 20359TIP3 OH222585 0.294 9.131 7.965 0.4164 -0.3905 -0.4051 20359TIP3 H122586 0.223 9.125 7.901 1.5552 -2.9886 -1.5929 20359TIP3 H222587 0.357 9.192 7.925 0.5483 -1.0279 -1.2018 20360TIP3 OH222588 1.320 3.343 10.311 0.0487 -0.3574 -0.6946 20360TIP3 H122589 1.335 3.379 10.399 -1.4218 -0.3800 -0.4069 20360TIP3 H222590 1.227 3.320 10.311 -0.1359 0.2739 -2.4964 20361TIP3 OH222591 9.908 12.005 9.723 0.6484 0.0743 0.3102 20361TIP3 H122592 9.983 11.983 9.778 0.7086 1.2940 0.7357 20361TIP3 H222593 9.945 12.050 9.648 0.4290 -0.2289 0.0162 20362TIP3 OH222594 10.875 7.367 10.794 -0.0855 0.5191 0.5046 20362TIP3 H122595 10.872 7.459 10.767 -2.5015 0.5988 0.7834 20362TIP3 H222596 10.858 7.318 10.714 -0.8847 0.4446 0.7079 20363TIP3 OH222597 1.288 2.544 2.427 -0.1043 0.0773 -0.1568 20363TIP3 H122598 1.335 2.626 2.439 0.4544 0.1943 -2.5528 20363TIP3 H222599 1.311 2.491 2.504 0.1460 1.8401 1.0298 20364TIP3 OH222600 10.589 0.202 3.090 0.3128 0.3979 0.2443 20364TIP3 H122601 10.653 0.151 3.139 0.2360 1.0358 1.0319 20364TIP3 H222602 10.532 0.240 3.157 -1.8980 -1.4025 -0.4736 20365TIP3 OH222603 11.579 4.825 6.886 0.2493 0.3168 0.7601 20365TIP3 H122604 11.601 4.898 6.830 -0.1295 -0.7549 -0.8416 20365TIP3 H222605 11.646 4.759 6.869 -0.4583 -0.4304 0.7708 20366TIP3 OH222606 8.661 8.532 9.618 0.0638 0.1576 0.1565 20366TIP3 H122607 8.708 8.597 9.566 -0.1384 1.6737 1.7843 20366TIP3 H222608 8.711 8.527 9.700 -2.0741 1.1834 1.5924 20367TIP3 OH222609 1.747 2.695 1.676 0.1566 -0.0518 -0.4509 20367TIP3 H122610 1.686 2.763 1.704 1.2531 0.1689 1.5799 20367TIP3 H222611 1.816 2.743 1.629 1.9844 0.6696 2.6892 20368TIP3 OH222612 5.844 2.401 0.067 -0.4077 0.7531 0.0112 20368TIP3 H122613 5.880 2.313 0.057 2.0061 1.8052 -1.3551 20368TIP3 H222614 5.877 2.430 0.153 -1.2772 0.3292 0.5022 20369TIP3 OH222615 5.035 9.763 1.246 -0.2448 0.2803 0.3320 20369TIP3 H122616 5.009 9.852 1.224 -1.4572 -0.1193 0.0577 20369TIP3 H222617 4.996 9.709 1.177 1.3518 -0.3686 -0.0937 20370TIP3 OH222618 2.851 4.519 0.560 0.3856 -0.2456 -0.2913 20370TIP3 H122619 2.853 4.516 0.464 0.0785 1.5990 -0.3927 20370TIP3 H222620 2.877 4.609 0.582 -0.3438 -0.3945 1.3217 20371TIP3 OH222621 9.431 2.891 0.056 0.1385 -0.1726 -0.5115 20371TIP3 H122622 9.404 2.940 11.046 1.3268 -0.5158 -1.1541 20371TIP3 H222623 9.356 2.835 0.075 -0.2278 0.0216 -1.3183 20372TIP3 OH222624 7.908 10.762 10.994 0.1586 0.2039 -0.5107 20372TIP3 H122625 7.957 10.734 10.916 -1.3475 -1.2170 -0.9969 20372TIP3 H222626 7.864 10.843 10.966 -0.0311 -0.0608 -0.9901 20373TIP3 OH222627 5.097 8.153 2.922 -0.2071 0.6323 -0.4383 20373TIP3 H122628 5.002 8.140 2.928 -0.0860 -0.1963 -0.1930 20373TIP3 H222629 5.106 8.238 2.878 -1.0667 0.2500 -1.4064 20374TIP3 OH222630 2.321 10.202 10.712 0.1507 -0.6499 0.3133 20374TIP3 H122631 2.242 10.156 10.685 0.8421 -1.9441 0.4135 20374TIP3 H222632 2.351 10.247 10.633 -0.8291 0.0961 0.3475 20375TIP3 OH222633 8.352 6.388 1.591 -0.0304 -0.4404 -0.5276 20375TIP3 H122634 8.384 6.349 1.510 -2.0280 -0.5151 -1.3381 20375TIP3 H222635 8.413 6.459 1.609 -0.0404 0.1607 -2.6132 20376TIP3 OH222636 0.385 3.458 2.927 -0.5425 0.2301 -0.4147 20376TIP3 H122637 0.447 3.526 2.952 -1.9712 1.8983 -1.1832 20376TIP3 H222638 0.414 3.430 2.840 0.5690 -0.8392 0.2681 20377TIP3 OH222639 3.699 10.690 0.145 -0.1437 -0.2608 -0.3438 20377TIP3 H122640 3.773 10.685 0.205 0.7257 2.2940 -1.0656 20377TIP3 H222641 3.720 10.629 0.075 0.1061 -1.3064 0.6171 20378TIP3 OH222642 9.313 4.035 10.429 -0.2676 0.2460 0.3181 20378TIP3 H122643 9.324 4.067 10.518 1.8773 -0.4473 0.3577 20378TIP3 H222644 9.385 3.973 10.417 -1.6427 -1.1562 -1.2476 20379TIP3 OH222645 3.524 6.774 1.841 0.3563 0.2328 0.1515 20379TIP3 H122646 3.493 6.699 1.789 -1.7496 0.3230 1.1650 20379TIP3 H222647 3.602 6.741 1.886 -0.4739 -1.3550 0.5122 20380TIP3 OH222648 1.107 8.393 2.853 -0.7218 0.1101 -0.5201 20380TIP3 H122649 1.153 8.414 2.934 -0.2676 0.5650 -0.8853 20380TIP3 H222650 1.068 8.476 2.825 -0.8531 -0.0368 -0.7751 20381TIP3 OH222651 0.488 11.475 4.011 -0.3941 -0.2380 0.1896 20381TIP3 H122652 0.539 11.394 4.012 0.0061 -0.0690 -1.7530 20381TIP3 H222653 0.553 11.544 3.998 -0.9673 0.0641 -1.3758 20382TIP3 OH222654 11.775 5.172 1.677 0.2901 -0.2140 0.1686 20382TIP3 H122655 11.778 5.077 1.668 -1.8342 -0.3945 0.8317 20382TIP3 H222656 11.810 5.189 1.765 -1.0895 -0.5897 0.8189 20383TIP3 OH222657 6.331 1.513 9.113 -0.5052 0.2418 0.5040 20383TIP3 H122658 6.395 1.561 9.165 -0.8779 0.9761 0.3003 20383TIP3 H222659 6.333 1.424 9.148 2.1871 -0.3636 -0.9060 20384TIP3 OH222660 6.323 7.285 10.689 0.1065 0.3225 -0.2293 20384TIP3 H122661 6.280 7.207 10.724 0.1378 0.5589 0.3374 20384TIP3 H222662 6.251 7.340 10.658 0.0910 0.0094 -0.7787 20385TIP3 OH222663 1.216 1.968 0.037 0.0166 -0.3757 0.1791 20385TIP3 H122664 1.248 2.009 0.118 1.1393 -0.4012 -0.2430 20385TIP3 H222665 1.204 1.876 0.061 -2.6126 0.1223 1.1604 20386TIP3 OH222666 9.338 4.830 9.097 -0.2674 -0.7694 0.0874 20386TIP3 H122667 9.308 4.753 9.145 -0.7155 -0.0816 0.9399 20386TIP3 H222668 9.358 4.894 9.164 0.4043 -0.2371 -0.5981 20387TIP3 OH222669 4.177 9.497 9.549 -0.4718 -0.2681 0.4342 20387TIP3 H122670 4.132 9.580 9.542 -0.9076 -0.3529 1.8084 20387TIP3 H222671 4.180 9.462 9.460 -1.3352 0.6568 0.0366 20388TIP3 OH222672 12.107 5.668 7.238 -0.0632 -0.2078 0.0200 20388TIP3 H122673 12.047 5.712 7.178 -2.9774 -3.4472 0.2798 20388TIP3 H222674 0.024 5.669 7.192 -0.6933 2.6566 -1.3225 20389TIP3 OH222675 7.213 10.997 0.036 -0.1266 -0.5875 -0.5114 20389TIP3 H122676 7.251 10.923 0.084 -0.2150 0.0043 0.5137 20389TIP3 H222677 7.226 10.976 11.012 1.4362 -1.0661 -0.2108 20390TIP3 OH222678 6.354 5.739 0.614 -0.4758 0.4432 0.2255 20390TIP3 H122679 6.357 5.648 0.643 -0.0946 0.6853 0.9820 20390TIP3 H222680 6.440 5.754 0.574 -0.2428 0.6792 0.7958 20391TIP3 OH222681 0.270 10.750 9.797 0.5839 -0.0853 0.2053 20391TIP3 H122682 0.210 10.799 9.853 0.1700 -3.3273 2.8906 20391TIP3 H222683 0.354 10.754 9.842 1.0552 -0.1794 -0.6375 20392TIP3 OH222684 2.236 8.353 7.940 0.6812 0.8951 -0.5452 20392TIP3 H122685 2.189 8.372 8.021 1.7684 -0.2379 0.3766 20392TIP3 H222686 2.292 8.429 7.926 0.0889 1.3417 -0.5528 20393TIP3 OH222687 0.738 9.899 9.135 0.0609 0.2741 -0.5048 20393TIP3 H122688 0.653 9.943 9.139 0.4800 1.1255 -0.7622 20393TIP3 H222689 0.734 9.833 9.204 0.0997 1.9207 1.1394 20394TIP3 OH222690 6.423 3.557 3.814 -0.0983 -0.3295 0.0727 20394TIP3 H122691 6.453 3.471 3.788 0.7951 0.6968 -2.6696 20394TIP3 H222692 6.404 3.549 3.907 0.5822 -3.2660 0.0521 20395TIP3 OH222693 9.270 3.523 9.955 0.0878 0.6080 0.1887 20395TIP3 H122694 9.258 3.617 9.941 0.0747 0.4824 -0.7534 20395TIP3 H222695 9.181 3.489 9.965 -0.0815 0.4053 -1.6546 20396TIP3 OH222696 7.668 5.214 2.467 -0.8276 0.3738 -0.0904 20396TIP3 H122697 7.663 5.141 2.529 0.6999 0.3864 0.0811 20396TIP3 H222698 7.752 5.203 2.423 -0.5593 2.0451 -0.0522 20397TIP3 OH222699 3.452 2.089 1.158 -0.1351 0.3848 -0.0814 20397TIP3 H122700 3.424 2.047 1.077 -0.0147 -0.3908 0.2738 20397TIP3 H222701 3.371 2.103 1.207 -0.0389 -1.0435 0.5541 20398TIP3 OH222702 10.491 10.664 7.719 0.0007 -0.5656 -0.1467 20398TIP3 H122703 10.400 10.684 7.741 0.6032 -0.4351 2.5880 20398TIP3 H222704 10.514 10.728 7.652 -1.8111 -0.3889 -0.6490 20399TIP3 OH222705 6.992 6.455 10.015 0.6061 -0.2968 0.4292 20399TIP3 H122706 7.062 6.390 10.013 1.1874 0.3362 -0.4525 20399TIP3 H222707 6.912 6.404 10.026 1.1049 -1.1101 0.3487 20400TIP3 OH222708 3.195 1.560 3.705 -0.0123 0.4120 0.0975 20400TIP3 H122709 3.210 1.532 3.795 -1.8490 0.1462 0.3595 20400TIP3 H222710 3.147 1.643 3.713 -1.8159 -0.5160 -0.5774 20401TIP3 OH222711 5.238 0.488 10.677 -0.1503 -0.3783 -0.3562 20401TIP3 H122712 5.270 0.473 10.766 2.7730 -1.4382 -1.4556 20401TIP3 H222713 5.300 0.551 10.639 -0.2130 -1.3593 -2.1950 20402TIP3 OH222714 9.568 2.707 1.024 0.4757 -0.0874 -0.1797 20402TIP3 H122715 9.513 2.752 0.960 1.0560 1.1190 0.1301 20402TIP3 H222716 9.638 2.770 1.043 1.7634 -1.4432 -0.2981 20403TIP3 OH222717 3.559 7.403 7.678 0.5221 -0.4236 -0.3221 20403TIP3 H122718 3.507 7.349 7.619 -1.1021 1.8119 -1.0765 20403TIP3 H222719 3.599 7.469 7.621 0.9002 0.3278 0.7856 20404TIP3 OH222720 9.072 9.044 10.559 0.3520 0.4292 -0.3901 20404TIP3 H122721 9.097 9.041 10.651 -5.0356 -3.1699 1.4421 20404TIP3 H222722 9.003 9.111 10.554 0.9614 1.0009 -2.0295 20405TIP3 OH222723 5.284 10.627 9.856 -0.0532 -0.2140 -0.3139 20405TIP3 H122724 5.267 10.533 9.864 -0.3651 -0.1839 -0.6058 20405TIP3 H222725 5.209 10.661 9.807 -0.3220 0.3121 0.4371 20406TIP3 OH222726 10.768 10.218 2.753 -0.7618 0.2662 -0.3054 20406TIP3 H122727 10.710 10.293 2.769 -0.1344 0.3863 1.7500 20406TIP3 H222728 10.805 10.199 2.839 0.3804 -1.3583 -1.1213 20407TIP3 OH222729 0.088 0.028 9.692 -0.2008 -0.7950 0.0430 20407TIP3 H122730 0.075 0.115 9.655 0.9237 -0.2388 0.9101 20407TIP3 H222731 0.176 0.003 9.666 0.4869 -0.5403 1.9682 20408TIP3 OH222732 0.535 10.259 10.752 0.2030 -0.2043 0.1081 20408TIP3 H122733 0.593 10.230 10.682 -0.5681 1.3425 -1.2468 20408TIP3 H222734 0.493 10.338 10.717 -1.4180 -0.2951 1.7117 20409TIP3 OH222735 1.899 11.220 8.411 -0.0135 -0.1238 0.1716 20409TIP3 H122736 1.850 11.173 8.479 -0.3449 -0.5303 -0.3332 20409TIP3 H222737 1.978 11.251 8.454 0.2731 -1.2544 0.5043 20410TIP3 OH222738 2.565 3.149 9.905 0.0084 -0.1551 -0.6726 20410TIP3 H122739 2.515 3.224 9.937 1.1335 -0.4702 2.0763 20410TIP3 H222740 2.510 3.073 9.922 -0.8194 -0.0996 -2.7817 20411TIP3 OH222741 2.831 6.744 1.115 -0.2651 0.0700 0.0580 20411TIP3 H122742 2.898 6.808 1.088 -0.4430 0.1465 -0.2071 20411TIP3 H222743 2.869 6.659 1.093 1.1632 -0.1576 2.8729 20412TIP3 OH222744 1.663 7.677 8.979 0.0590 -0.1844 0.0642 20412TIP3 H122745 1.603 7.714 8.914 -0.7995 1.5688 1.7427 20412TIP3 H222746 1.606 7.624 9.036 0.7698 -1.5867 -0.4969 20413TIP3 OH222747 10.946 8.500 1.523 0.2596 -0.2218 0.0796 20413TIP3 H122748 10.968 8.593 1.521 1.8617 -0.5379 1.3311 20413TIP3 H222749 11.026 8.457 1.552 -0.9541 -1.8302 1.1998 20414TIP3 OH222750 8.768 9.337 0.219 0.3198 -0.3774 -0.2435 20414TIP3 H122751 8.783 9.408 0.157 -0.1990 -0.9476 -1.0431 20414TIP3 H222752 8.827 9.267 0.189 0.0005 -0.6882 -0.1487 20415TIP3 OH222753 11.167 4.306 2.981 -0.0723 -0.0078 0.1294 20415TIP3 H122754 11.228 4.233 2.988 0.6088 0.6213 0.9043 20415TIP3 H222755 11.219 4.379 2.947 -0.6585 0.2302 -0.2857 20416TIP3 OH222756 11.553 3.751 7.595 -0.0789 0.7003 -0.1577 20416TIP3 H122757 11.534 3.765 7.688 1.6122 2.2885 -0.0005 20416TIP3 H222758 11.588 3.662 7.591 2.2191 1.4535 1.1887 20417TIP3 OH222759 10.360 0.401 8.549 -0.1308 -0.5732 -0.1065 20417TIP3 H122760 10.353 0.306 8.558 0.4106 -0.4452 2.3844 20417TIP3 H222761 10.275 0.435 8.576 -0.3630 -0.3318 -1.1038 20418TIP3 OH222762 3.806 7.725 7.747 0.0394 0.4821 -0.1434 20418TIP3 H122763 3.729 7.781 7.755 -0.7195 -0.4008 -0.9793 20418TIP3 H222764 3.780 7.656 7.685 1.0772 -0.5593 0.5211 20419TIP3 OH222765 0.993 10.275 10.054 -0.1349 -0.1540 0.1341 20419TIP3 H122766 0.985 10.272 9.959 1.0954 -0.6141 0.0222 20419TIP3 H222767 1.088 10.278 10.070 -0.3400 0.7160 1.3282 20420TIP3 OH222768 1.168 0.896 0.769 0.4259 -0.2512 -0.2122 20420TIP3 H122769 1.233 0.853 0.823 2.4238 0.9271 -1.5459 20420TIP3 H222770 1.192 0.873 0.679 -0.9762 0.2612 -0.7590 20421TIP3 OH222771 4.555 11.117 2.770 0.0997 0.4157 0.0904 20421TIP3 H122772 4.500 11.151 2.700 -0.0842 -1.0983 -0.5179 20421TIP3 H222773 4.645 11.136 2.741 0.0194 -0.0739 -0.4889 20422TIP3 OH222774 8.118 6.276 3.005 -0.1033 0.0528 -0.1348 20422TIP3 H122775 8.108 6.185 2.976 0.2839 0.3434 -1.1894 20422TIP3 H222776 8.124 6.269 3.101 0.5426 -1.0941 -0.2409 20423TIP3 OH222777 9.257 1.725 0.802 0.1769 0.0357 0.4525 20423TIP3 H122778 9.230 1.680 0.723 -0.3102 -0.6496 0.9961 20423TIP3 H222779 9.324 1.668 0.840 0.9576 0.7330 0.1495 20424TIP3 OH222780 4.517 0.409 10.676 0.3962 -0.3143 0.8820 20424TIP3 H122781 4.591 0.356 10.648 0.0018 -1.0536 1.2147 20424TIP3 H222782 4.441 0.367 10.635 0.2831 1.2550 -0.6305 20425TIP3 OH222783 8.420 8.914 10.957 -0.3217 0.4856 -0.6881 20425TIP3 H122784 8.378 8.986 10.910 -0.1633 2.9291 2.5606 20425TIP3 H222785 8.346 8.863 10.992 -0.5221 1.1217 -0.1592 20426TIP3 OH222786 10.451 11.696 0.520 0.0678 0.3104 0.9784 20426TIP3 H122787 10.402 11.628 0.567 -3.7853 0.2718 -2.5656 20426TIP3 H222788 10.405 11.777 0.540 0.7745 0.8952 0.2924 20427TIP3 OH222789 0.482 5.822 3.692 -0.0937 0.3657 -0.1995 20427TIP3 H122790 0.445 5.762 3.756 -0.1237 -0.3614 -0.8819 20427TIP3 H222791 0.554 5.774 3.652 -0.3700 0.6181 -1.0340 20428TIP3 OH222792 10.451 10.995 0.530 0.2026 -0.0708 -0.0633 20428TIP3 H122793 10.493 10.935 0.469 1.2940 0.0741 0.5192 20428TIP3 H222794 10.430 10.942 0.606 -0.4562 -0.0827 -0.2421 20429TIP3 OH222795 0.019 7.705 3.135 0.3657 0.4226 -0.3173 20429TIP3 H122796 12.099 7.741 3.136 0.5052 0.7875 -0.8350 20429TIP3 H222797 0.045 7.702 3.227 -0.4805 -0.4264 -0.0864 20430TIP3 OH222798 12.137 7.286 10.018 -0.0765 0.5611 -0.0875 20430TIP3 H122799 12.080 7.222 10.060 2.2768 -0.6260 1.5192 20430TIP3 H222800 0.005 7.241 9.942 -0.5792 0.9938 -0.5876 20431TIP3 OH222801 3.709 9.297 7.864 0.8006 0.2486 -0.3884 20431TIP3 H122802 3.694 9.387 7.834 -0.9451 -0.4420 -1.6976 20431TIP3 H222803 3.791 9.271 7.822 1.5324 1.3140 0.3080 20432TIP3 OH222804 8.636 1.373 8.383 0.4030 0.3826 0.0884 20432TIP3 H122805 8.616 1.445 8.443 2.7131 1.0627 0.1435 20432TIP3 H222806 8.707 1.325 8.425 -1.3675 -2.3284 0.2816 20433TIP3 OH222807 7.688 6.205 0.613 0.4073 -0.1284 0.5987 20433TIP3 H122808 7.714 6.168 0.697 2.3344 0.1616 0.1790 20433TIP3 H222809 7.726 6.293 0.612 -0.5804 0.3159 -0.1156 20434TIP3 OH222810 10.647 2.801 7.895 -0.0384 0.3815 0.5536 20434TIP3 H122811 10.631 2.826 7.804 0.1068 -0.3567 0.3120 20434TIP3 H222812 10.706 2.726 7.889 -1.0070 -0.4701 1.1944 20435TIP3 OH222813 5.997 4.791 3.832 0.3129 0.1008 0.1239 20435TIP3 H122814 6.061 4.730 3.869 0.9478 0.2158 -0.7613 20435TIP3 H222815 5.934 4.734 3.787 0.3635 0.0456 0.1221 20436TIP3 OH222816 9.413 1.792 8.689 -0.0379 -0.0338 0.0355 20436TIP3 H122817 9.504 1.794 8.659 0.0794 -0.0234 0.3904 20436TIP3 H222818 9.385 1.884 8.687 0.5887 0.2395 1.8167 20437TIP3 OH222819 11.594 6.925 1.486 0.0583 0.0863 0.7889 20437TIP3 H122820 11.565 6.938 1.396 0.8538 1.3167 0.6862 20437TIP3 H222821 11.595 6.830 1.498 0.7253 -0.1175 -0.7658 20438TIP3 OH222822 1.425 7.268 0.959 0.0847 -0.1204 0.2240 20438TIP3 H122823 1.390 7.203 1.020 -0.3427 -0.1340 -0.0349 20438TIP3 H222824 1.454 7.340 1.015 -2.7123 1.0545 0.3268 20439TIP3 OH222825 3.310 4.020 10.231 -0.8449 -0.4836 -0.0646 20439TIP3 H122826 3.344 3.940 10.190 2.3029 -0.6650 2.4926 20439TIP3 H222827 3.276 3.990 10.316 1.2980 0.8625 1.3701 20440TIP3 OH222828 6.503 3.049 2.645 0.1340 -0.2346 0.1561 20440TIP3 H122829 6.574 3.094 2.597 -1.0580 -0.0918 -1.5701 20440TIP3 H222830 6.534 2.959 2.653 -0.1267 -0.5906 -2.0928 20441TIP3 OH222831 11.636 10.936 7.673 -0.9985 0.2256 -0.5792 20441TIP3 H122832 11.726 10.919 7.646 -0.6846 -1.8494 1.4713 20441TIP3 H222833 11.582 10.895 7.606 -0.4604 1.3171 -1.7187 20442TIP3 OH222834 6.515 2.762 3.150 0.2152 0.8032 0.3019 20442TIP3 H122835 6.475 2.803 3.227 -0.7342 0.7553 -0.1521 20442TIP3 H222836 6.588 2.820 3.128 -0.2609 1.4944 0.5021 20443TIP3 OH222837 0.526 10.655 7.627 0.5637 -0.1742 0.4892 20443TIP3 H122838 0.467 10.582 7.607 -0.2519 0.2837 1.1284 20443TIP3 H222839 0.524 10.710 7.549 2.4060 -1.5818 -0.6285 20444TIP3 OH222840 1.351 1.211 7.583 0.1201 0.6313 -0.2403 20444TIP3 H122841 1.315 1.148 7.520 1.5664 0.7105 -1.1829 20444TIP3 H222842 1.435 1.238 7.545 0.0521 2.2878 0.6948 20445TIP3 OH222843 0.956 9.718 7.576 0.5843 -0.1956 0.1839 20445TIP3 H122844 0.923 9.770 7.649 -1.1775 -1.5884 0.4527 20445TIP3 H222845 0.916 9.758 7.498 -1.0918 -1.2863 0.4242 20446TIP3 OH222846 4.110 2.910 9.816 0.0300 0.1166 -0.4782 20446TIP3 H122847 4.044 2.840 9.811 -1.0621 1.0374 0.3310 20446TIP3 H222848 4.189 2.872 9.779 -0.5999 -1.4702 -0.2568 20447TIP3 OH222849 11.845 8.530 1.641 -0.3782 -0.0852 0.3971 20447TIP3 H122850 11.805 8.563 1.721 0.4040 -0.2744 0.8759 20447TIP3 H222851 11.904 8.601 1.612 1.3944 -1.0302 1.4906 20448TIP3 OH222852 9.698 10.604 8.545 0.2175 -0.6286 0.5199 20448TIP3 H122853 9.781 10.651 8.537 -1.7761 3.3404 0.9254 20448TIP3 H222854 9.708 10.552 8.626 2.4914 -0.8874 0.1549 20449TIP3 OH222855 8.987 0.123 8.497 -0.5383 0.1538 -0.3770 20449TIP3 H122856 8.946 0.066 8.561 -0.0507 -0.7177 -0.8280 20449TIP3 H222857 9.020 0.197 8.548 -0.5088 -0.3372 0.3147 20450TIP3 OH222858 9.580 7.170 9.271 0.6078 0.0866 0.4989 20450TIP3 H122859 9.587 7.211 9.184 1.7827 0.5627 0.8052 20450TIP3 H222860 9.635 7.093 9.266 -1.2130 -1.2557 0.0880 20451TIP3 OH222861 2.810 2.102 2.275 -0.6039 -0.6291 0.1766 20451TIP3 H122862 2.799 2.009 2.293 -0.6522 -1.0898 -2.0301 20451TIP3 H222863 2.889 2.107 2.222 -2.0571 0.2336 -2.0428 20452TIP3 OH222864 6.857 4.946 2.611 -0.7011 0.1932 0.2852 20452TIP3 H122865 6.807 4.865 2.597 -1.5328 0.5147 1.2260 20452TIP3 H222866 6.948 4.920 2.601 -0.8256 -1.3027 2.3779 20453TIP3 OH222867 4.208 1.059 4.424 0.2145 -0.5863 0.5847 20453TIP3 H122868 4.181 0.967 4.426 0.6764 -0.7476 -0.1710 20453TIP3 H222869 4.126 1.107 4.408 0.0971 -0.9333 0.1082 20454TIP3 OH222870 2.804 4.060 10.960 -0.4104 0.3146 0.3588 20454TIP3 H122871 2.870 4.006 10.918 -0.4788 0.7199 -0.2958 20454TIP3 H222872 2.853 4.134 10.996 -0.5358 0.7961 -0.4338 20455TIP3 OH222873 3.502 7.175 8.421 0.6809 -0.1737 -0.1399 20455TIP3 H122874 3.446 7.106 8.386 0.5940 -0.6867 0.9536 20455TIP3 H222875 3.589 7.135 8.427 0.9055 0.2267 -0.6962 20456TIP3 OH222876 6.054 3.006 1.692 -0.4123 -0.5669 0.1900 20456TIP3 H122877 6.103 2.931 1.659 -0.8414 -0.0127 -1.8017 20456TIP3 H222878 6.111 3.081 1.677 -1.6333 0.0376 -1.8391 20457TIP3 OH222879 2.330 2.949 10.665 0.6648 -0.1620 -0.2245 20457TIP3 H122880 2.287 2.953 10.750 0.2949 0.2765 -0.4271 20457TIP3 H222881 2.375 3.033 10.657 -0.9036 0.6164 -1.2855 20458TIP3 OH222882 3.639 4.426 2.763 -0.2052 0.4079 0.4865 20458TIP3 H122883 3.643 4.432 2.859 0.4064 -0.2440 0.5055 20458TIP3 H222884 3.563 4.371 2.746 0.7834 -1.0524 0.6693 20459TIP3 OH222885 2.023 4.428 8.546 0.0680 -0.0406 0.3821 20459TIP3 H122886 2.037 4.486 8.471 -0.9995 -0.4649 -0.1692 20459TIP3 H222887 2.085 4.356 8.531 0.5332 0.3439 0.4254 20460TIP3 OH222888 5.524 3.943 10.668 -0.0044 -0.5548 -0.1865 20460TIP3 H122889 5.612 3.908 10.677 0.8630 1.5983 0.4731 20460TIP3 H222890 5.494 3.956 10.758 0.0984 1.1661 -0.3653 20461TIP3 OH222891 9.340 3.370 10.205 -0.1473 -0.6105 -0.2745 20461TIP3 H122892 9.425 3.408 10.226 -0.0387 -1.2592 0.4861 20461TIP3 H222893 9.329 3.385 10.111 -0.1218 1.3400 -0.0133 20462TIP3 OH222894 0.057 0.844 0.333 0.5242 -0.0467 0.0397 20462TIP3 H122895 0.118 0.909 0.299 0.5696 -0.1370 -0.0549 20462TIP3 H222896 0.015 0.886 0.408 1.4987 -0.3553 0.7853 20463TIP3 OH222897 9.144 10.246 3.557 0.2199 -0.4575 -0.0305 20463TIP3 H122898 9.222 10.203 3.593 0.5982 -0.1904 -0.5207 20463TIP3 H222899 9.108 10.182 3.496 0.5357 -0.2507 -0.4347 20464TIP3 OH222900 1.873 1.957 11.013 -0.1674 -0.2324 0.5832 20464TIP3 H122901 1.827 1.873 11.019 -0.4861 -0.1690 -0.6465 20464TIP3 H222902 1.965 1.934 11.023 -0.3535 -0.4937 1.9710 20465TIP3 OH222903 1.826 4.091 10.857 0.1211 0.2783 -0.2869 20465TIP3 H122904 1.761 4.158 10.878 -0.3701 0.2076 -1.5055 20465TIP3 H222905 1.888 4.094 10.930 -0.1704 1.7030 -0.0712 20466TIP3 OH222906 7.731 9.529 10.528 0.5721 0.2374 -0.2296 20466TIP3 H122907 7.693 9.546 10.614 0.8789 1.2131 -0.2710 20466TIP3 H222908 7.804 9.590 10.522 2.4551 -1.8652 0.0251 20467TIP3 OH222909 4.051 11.532 2.382 -0.1218 0.2816 0.0087 20467TIP3 H122910 4.009 11.511 2.299 -1.1476 -0.8271 0.7780 20467TIP3 H222911 4.087 11.620 2.369 -0.5569 0.2672 -1.4815 20468TIP3 OH222912 5.472 9.913 9.167 0.5492 -0.3617 0.4673 20468TIP3 H122913 5.471 9.896 9.261 0.7797 3.2101 1.2437 20468TIP3 H222914 5.390 9.875 9.135 -0.0052 -0.7891 2.2662 20469TIP3 OH222915 6.798 4.141 10.724 0.2547 -0.0573 -0.0065 20469TIP3 H122916 6.734 4.199 10.766 -0.1009 -0.7576 0.4372 20469TIP3 H222917 6.847 4.103 10.796 0.6857 -0.0810 -0.3116 20470TIP3 OH222918 3.394 10.728 1.412 0.3378 0.7823 -0.4444 20470TIP3 H122919 3.480 10.691 1.435 0.5919 1.5753 -0.0711 20470TIP3 H222920 3.366 10.678 1.336 0.7374 -0.0729 -0.0434 20471TIP3 OH222921 6.963 5.864 1.181 -0.3060 -0.4113 0.0900 20471TIP3 H122922 6.905 5.926 1.137 0.6625 0.3792 -0.1291 20471TIP3 H222923 7.011 5.820 1.110 -1.1245 -1.5710 0.2372 20472TIP3 OH222924 11.642 9.313 2.689 0.4490 -0.8286 0.5635 20472TIP3 H122925 11.719 9.304 2.633 -0.3929 0.5968 -0.9199 20472TIP3 H222926 11.602 9.395 2.661 -1.3898 -1.3229 1.5876 20473TIP3 OH222927 1.296 0.934 2.621 -0.0223 0.1167 0.1946 20473TIP3 H122928 1.277 1.018 2.579 0.5909 0.4510 0.5715 20473TIP3 H222929 1.385 0.913 2.593 -0.5293 -0.9229 -0.7275 20474TIP3 OH222930 8.909 11.258 9.753 -0.2492 -0.4084 -0.0358 20474TIP3 H122931 8.937 11.181 9.803 0.2893 -0.7722 -0.8607 20474TIP3 H222932 8.916 11.230 9.661 0.4635 0.7930 -0.3688 20475TIP3 OH222933 2.280 7.134 10.387 -0.1610 0.4174 -0.4645 20475TIP3 H122934 2.293 7.049 10.345 0.3916 -0.2329 0.9524 20475TIP3 H222935 2.254 7.113 10.477 -0.9025 1.7537 -0.3374 20476TIP3 OH222936 3.469 11.899 10.921 0.1211 0.5857 0.3693 20476TIP3 H122937 3.541 11.883 10.860 -0.4612 -1.1995 0.0974 20476TIP3 H222938 3.456 11.994 10.919 3.3610 1.2001 1.4901 20477TIP3 OH222939 3.462 2.383 2.603 -0.1306 -0.3003 0.7794 20477TIP3 H122940 3.468 2.457 2.664 1.6628 0.2655 -0.0007 20477TIP3 H222941 3.382 2.400 2.553 0.8805 1.8981 -0.2737 20478TIP3 OH222942 9.615 2.569 2.118 0.2100 0.2360 -0.6739 20478TIP3 H122943 9.670 2.519 2.178 -1.2096 0.3589 0.7965 20478TIP3 H222944 9.634 2.661 2.140 1.5804 0.3753 -2.2315 20479TIP3 OH222945 8.835 4.823 9.351 0.6855 -0.3629 -0.0636 20479TIP3 H122946 8.839 4.827 9.256 1.6489 1.3840 0.0059 20479TIP3 H222947 8.852 4.913 9.380 1.8931 -1.1237 1.7946 20480TIP3 OH222948 0.427 11.824 2.264 0.3020 0.5287 0.5853 20480TIP3 H122949 0.334 11.842 2.272 -0.0440 -1.1416 0.7302 20480TIP3 H222950 0.431 11.741 2.215 1.5847 -0.7276 2.6753 20481TIP3 OH222951 0.021 1.366 1.813 -0.0555 -0.6525 -0.5054 20481TIP3 H122952 12.105 1.401 1.842 0.3099 0.1093 -0.3589 20481TIP3 H222953 0.046 1.420 1.739 -0.4822 -1.9343 -1.6221 20482TIP3 OH222954 10.349 10.669 3.111 0.2908 -0.6695 0.1562 20482TIP3 H122955 10.332 10.658 3.204 -3.0978 -2.7411 -0.5411 20482TIP3 H222956 10.269 10.709 3.076 -0.4697 -3.9516 -2.4078 20483TIP3 OH222957 8.566 10.826 1.787 -0.0425 0.3530 -0.0121 20483TIP3 H122958 8.562 10.781 1.702 -1.5152 1.0113 -0.3296 20483TIP3 H222959 8.478 10.815 1.823 -0.2683 2.4159 0.1824 20484TIP3 OH222960 8.570 6.923 0.279 0.1143 -0.8164 0.3458 20484TIP3 H122961 8.645 6.982 0.294 0.1709 -0.8140 0.0536 20484TIP3 H222962 8.608 6.835 0.285 0.3921 -0.8179 -1.0024 20485TIP3 OH222963 4.895 2.875 10.345 -0.5397 0.0538 0.1354 20485TIP3 H122964 4.887 2.897 10.252 1.5065 -1.4080 -0.4575 20485TIP3 H222965 4.916 2.958 10.388 -0.8018 0.6195 -0.8070 20486TIP3 OH222966 11.375 3.339 2.109 -0.2702 0.0800 -0.1386 20486TIP3 H122967 11.393 3.246 2.125 -0.3752 0.3713 1.9835 20486TIP3 H222968 11.290 3.340 2.066 -1.5153 -0.7720 2.1019 20487TIP3 OH222969 9.410 8.285 9.700 0.3518 -0.2796 0.3093 20487TIP3 H122970 9.490 8.289 9.647 -1.1141 0.7374 -2.0087 20487TIP3 H222971 9.422 8.353 9.766 1.0811 0.4444 -0.5363 20488TIP3 OH222972 9.662 0.636 8.935 -0.7273 0.2137 -0.2045 20488TIP3 H122973 9.606 0.689 8.992 1.2449 1.8033 0.3700 20488TIP3 H222974 9.601 0.585 8.882 -2.7995 3.0047 -0.7184 20489TIP3 OH222975 3.444 5.766 3.084 -0.4776 -0.3724 0.1202 20489TIP3 H122976 3.513 5.789 3.023 -1.3375 0.3383 -0.6051 20489TIP3 H222977 3.476 5.687 3.128 0.7356 -0.1124 -0.2671 20490TIP3 OH222978 3.943 2.023 3.492 0.3686 -0.1158 0.8922 20490TIP3 H122979 3.884 1.972 3.546 -0.2234 -0.5353 -0.1101 20490TIP3 H222980 3.907 2.015 3.403 1.7532 -0.1431 0.2990 20491TIP3 OH222981 5.082 5.798 8.862 0.2675 0.1111 -0.1643 20491TIP3 H122982 5.176 5.783 8.873 0.2001 0.3571 0.8444 20491TIP3 H222983 5.070 5.891 8.882 -0.2624 -0.0445 0.2731 20492TIP3 OH222984 4.288 8.762 2.608 0.2564 0.1523 -0.0481 20492TIP3 H122985 4.283 8.753 2.513 0.7750 2.3687 -0.3403 20492TIP3 H222986 4.366 8.714 2.633 -0.1296 -0.8207 -0.6714 20493TIP3 OH222987 11.893 1.934 8.747 -0.1009 0.1252 -0.2504 20493TIP3 H122988 11.893 1.975 8.834 -2.4259 1.3514 -0.7379 20493TIP3 H222989 11.813 1.881 8.746 -0.8391 1.1614 -2.0228 20494TIP3 OH222990 1.323 8.303 7.951 -0.0808 0.3683 0.6080 20494TIP3 H122991 1.342 8.219 7.993 -0.0833 -0.0215 -0.1636 20494TIP3 H222992 1.406 8.329 7.911 -1.0223 -1.4380 -2.9613 20495TIP3 OH222993 5.613 2.232 1.317 -0.7850 0.7679 -0.4841 20495TIP3 H122994 5.578 2.262 1.233 0.5522 0.4546 -1.1716 20495TIP3 H222995 5.667 2.305 1.348 -0.1053 0.3175 -0.6044 20496TIP3 OH222996 9.967 7.640 9.617 -0.5150 -0.2499 -0.2147 20496TIP3 H122997 10.005 7.577 9.556 -1.0003 0.3573 -1.1870 20496TIP3 H222998 9.965 7.595 9.701 0.9278 -0.8241 -0.4675 20497TIP3 OH222999 6.563 0.512 9.881 -0.1476 -0.7309 0.1076 20497TIP3 H123000 6.511 0.511 9.801 -1.1537 -0.6170 0.7558 20497TIP3 H223001 6.635 0.451 9.863 -0.6604 -1.1194 -0.6816 20498TIP3 OH223002 0.441 7.223 7.977 -0.6841 0.0881 0.8678 20498TIP3 H123003 0.386 7.200 7.902 -0.2889 1.3016 0.1662 20498TIP3 H223004 0.488 7.143 7.998 -0.0137 -0.0292 -0.8889 20499TIP3 OH223005 10.295 2.633 9.167 0.4190 0.0318 0.6668 20499TIP3 H123006 10.259 2.566 9.109 1.8936 0.2676 -0.5867 20499TIP3 H223007 10.223 2.694 9.181 -1.0423 -1.9065 2.0647 20500TIP3 OH223008 6.198 7.724 0.119 0.0381 -0.2097 0.0797 20500TIP3 H123009 6.227 7.671 0.044 -1.4132 0.5227 -1.0452 20500TIP3 H223010 6.156 7.661 0.178 1.9772 -0.9394 0.7624 20501TIP3 OH223011 6.925 2.192 1.694 0.2606 0.1914 0.2828 20501TIP3 H123012 6.845 2.171 1.646 1.1318 -0.3469 -0.9619 20501TIP3 H223013 6.907 2.163 1.784 -1.6046 1.7555 0.4925 20502TIP3 OH223014 8.641 4.210 3.769 0.1325 -0.4492 0.2514 20502TIP3 H123015 8.609 4.161 3.845 1.0830 -0.9126 0.3629 20502TIP3 H223016 8.735 4.216 3.782 0.2545 -0.1646 -0.6906 20503TIP3 OH223017 11.757 9.775 8.886 0.1864 0.0792 -0.2437 20503TIP3 H123018 11.713 9.694 8.860 1.1573 -0.8512 0.8980 20503TIP3 H223019 11.742 9.835 8.812 -1.8917 -0.5913 -0.4328 20504TIP3 OH223020 10.481 1.491 3.155 0.5680 0.4738 -0.0705 20504TIP3 H123021 10.548 1.423 3.149 0.8426 0.6341 1.0346 20504TIP3 H223022 10.399 1.443 3.162 0.6241 0.2728 -0.7296 20505TIP3 OH223023 8.318 10.851 2.889 -0.2962 -0.1405 -0.1407 20505TIP3 H123024 8.390 10.882 2.944 -0.5107 0.9270 -0.4329 20505TIP3 H223025 8.255 10.923 2.890 -2.0052 -1.5641 1.1866 20506TIP3 OH223026 3.833 0.255 4.255 -0.5544 -0.4847 0.1498 20506TIP3 H123027 3.912 0.266 4.202 -0.5229 0.2720 0.3535 20506TIP3 H223028 3.866 0.221 4.339 -0.3065 0.9442 0.6528 20507TIP3 OH223029 7.297 7.254 8.308 0.0767 0.1282 0.5033 20507TIP3 H123030 7.324 7.174 8.262 -0.3802 0.5073 -0.4595 20507TIP3 H223031 7.282 7.317 8.238 2.6371 1.7983 1.3287 20508TIP3 OH223032 7.185 2.088 0.456 0.2087 -0.4914 -0.4749 20508TIP3 H123033 7.151 2.141 0.384 -1.8544 -0.2860 0.5535 20508TIP3 H223034 7.124 2.014 0.461 2.3166 -2.3689 -1.0824 20509TIP3 OH223035 6.163 8.580 10.788 0.4629 0.4246 -0.6450 20509TIP3 H123036 6.107 8.554 10.716 -0.6556 0.2927 0.2434 20509TIP3 H223037 6.164 8.676 10.784 -1.3197 0.5279 0.3875 20510TIP3 OH223038 6.999 4.681 0.236 -0.4367 -0.2785 0.1726 20510TIP3 H123039 6.926 4.699 0.296 -0.0628 -1.3813 0.9967 20510TIP3 H223040 7.076 4.677 0.292 0.4317 1.6499 -0.7891 20511TIP3 OH223041 1.394 3.842 9.092 0.3234 -0.0463 -0.2109 20511TIP3 H123042 1.352 3.915 9.139 0.8325 1.0817 -1.4597 20511TIP3 H223043 1.487 3.865 9.091 0.2874 0.1116 -2.0135 20512TIP3 OH223044 1.101 0.101 3.603 -0.4627 0.3358 0.0252 20512TIP3 H123045 1.063 0.182 3.637 -0.0395 0.7053 -0.3650 20512TIP3 H223046 1.068 0.033 3.661 -0.2608 0.8696 0.7839 20513TIP3 OH223047 0.524 9.040 2.091 -0.0582 -0.2033 0.1065 20513TIP3 H123048 0.612 9.060 2.061 0.0083 0.5896 0.7679 20513TIP3 H223049 0.537 8.983 2.167 -0.0812 0.1935 0.4179 20514TIP3 OH223050 5.304 7.737 8.072 -0.2934 0.2116 0.1041 20514TIP3 H123051 5.375 7.800 8.062 -0.8542 0.5712 -2.1331 20514TIP3 H223052 5.246 7.777 8.138 1.2672 0.1543 1.5614 20515TIP3 OH223053 3.118 4.628 1.573 0.2294 -0.1717 0.2331 20515TIP3 H123054 3.117 4.595 1.483 1.0565 -0.3475 0.2823 20515TIP3 H223055 3.134 4.551 1.627 1.8807 0.2344 0.3705 20516TIP3 OH223056 10.091 3.519 3.470 -0.0032 -0.0131 0.4524 20516TIP3 H123057 10.092 3.612 3.492 1.0291 -0.2640 1.5402 20516TIP3 H223058 10.182 3.492 3.472 -0.3446 -1.2115 0.8329 20517TIP3 OH223059 0.173 5.129 10.663 0.1576 -0.0010 0.2624 20517TIP3 H123060 0.239 5.124 10.593 1.2048 0.4992 1.1816 20517TIP3 H223061 0.162 5.222 10.679 -0.3001 -0.1059 0.5542 20518TIP3 OH223062 2.618 0.372 1.484 0.4996 0.5482 -0.3405 20518TIP3 H123063 2.709 0.349 1.502 0.0988 0.5878 2.1349 20518TIP3 H223064 2.576 0.289 1.461 0.5137 -0.1043 1.7789 20519TIP3 OH223065 3.501 4.431 1.434 0.0049 0.1800 0.0101 20519TIP3 H123066 3.487 4.386 1.517 -1.9041 1.9662 0.7250 20519TIP3 H223067 3.570 4.495 1.452 -0.2858 0.4479 0.1692 20520TIP3 OH223068 10.334 2.156 9.995 0.1068 0.1332 0.7876 20520TIP3 H123069 10.294 2.077 9.958 0.8333 0.2948 -0.4039 20520TIP3 H223070 10.310 2.154 10.088 -3.0918 0.4985 0.0788 20521TIP3 OH223071 6.479 7.847 9.900 0.5012 -0.6626 0.2461 20521TIP3 H123072 6.393 7.868 9.863 0.3314 -1.0114 0.4299 20521TIP3 H223073 6.540 7.859 9.828 0.2146 -1.0255 -0.0634 20522TIP3 OH223074 2.819 4.133 8.973 0.3020 -0.0277 -0.2929 20522TIP3 H123075 2.811 4.084 8.892 0.0590 -1.0513 0.3252 20522TIP3 H223076 2.798 4.069 9.042 -0.1789 0.9825 0.5339 20523TIP3 OH223077 9.196 3.269 0.841 0.3381 0.3546 -0.0033 20523TIP3 H123078 9.222 3.196 0.898 0.7791 0.3083 -0.2555 20523TIP3 H223079 9.105 3.251 0.820 0.5166 -0.2807 -0.2822 20524TIP3 OH223080 10.880 11.258 1.750 0.0571 -0.4755 0.0081 20524TIP3 H123081 10.892 11.176 1.798 -1.0790 -0.1644 0.8542 20524TIP3 H223082 10.827 11.312 1.808 -3.0867 -0.8061 -2.3291 20525TIP3 OH223083 10.293 11.318 3.139 0.0571 -0.2708 -0.0739 20525TIP3 H123084 10.320 11.250 3.200 -0.0124 -0.7835 -0.5986 20525TIP3 H223085 10.289 11.273 3.054 0.7095 0.5518 -0.5536 20526TIP3 OH223086 3.212 9.066 1.377 -0.5276 -0.2422 0.0735 20526TIP3 H123087 3.201 9.111 1.460 -0.9662 -0.1597 -0.0285 20526TIP3 H223088 3.291 9.105 1.339 0.4230 -1.1689 1.0180 20527TIP3 OH223089 11.392 9.857 0.767 -0.2442 -0.2186 0.1220 20527TIP3 H123090 11.300 9.831 0.760 -0.3133 0.2610 -1.0448 20527TIP3 H223091 11.414 9.845 0.859 -1.9718 1.2923 0.7937 20528TIP3 OH223092 11.893 3.229 10.509 -0.1226 -0.3102 0.1852 20528TIP3 H123093 11.874 3.146 10.466 -2.1183 0.1599 0.0555 20528TIP3 H223094 11.808 3.275 10.511 1.0850 2.1414 -0.6570 20529TIP3 OH223095 12.168 2.250 1.746 0.1885 0.3541 -0.0463 20529TIP3 H123096 12.132 2.190 1.811 -1.2370 0.8544 -0.3163 20529TIP3 H223097 12.159 2.204 1.663 1.5747 -0.0976 0.0333 20530TIP3 OH223098 2.279 8.795 8.792 0.1605 0.1903 -0.1296 20530TIP3 H123099 2.277 8.703 8.767 -0.8648 -0.0195 0.6936 20530TIP3 H223100 2.366 8.806 8.832 -0.4821 -0.9759 1.7301 20531TIP3 OH223101 8.467 0.737 2.131 0.3755 0.1194 -0.3174 20531TIP3 H123102 8.473 0.673 2.202 2.2041 0.4550 -0.1130 20531TIP3 H223103 8.425 0.813 2.171 1.8903 0.5181 0.6414 20532TIP3 OH223104 4.247 10.216 0.252 -0.0710 0.1072 -0.1129 20532TIP3 H123105 4.271 10.173 0.170 0.2844 -0.2576 0.1795 20532TIP3 H223106 4.322 10.272 0.272 -1.2732 2.3508 -1.4610 20533TIP3 OH223107 2.422 8.908 2.370 -0.4476 0.4773 0.9369 20533TIP3 H123108 2.491 8.973 2.384 0.0494 0.0792 0.3685 20533TIP3 H223109 2.468 8.826 2.358 -0.9984 0.2842 0.0568 20534TIP3 OH223110 1.509 5.554 1.418 -0.3377 -0.4324 -0.6782 20534TIP3 H123111 1.492 5.480 1.477 0.6617 -0.1549 -0.0234 20534TIP3 H223112 1.604 5.555 1.409 -0.4180 0.1510 -1.5054 20535TIP3 OH223113 0.143 1.291 9.564 0.7106 0.3242 -0.2608 20535TIP3 H123114 0.152 1.201 9.533 2.0131 0.3477 -0.0266 20535TIP3 H223115 0.098 1.336 9.493 -0.0052 -0.5109 -0.3623 20536TIP3 OH223116 1.770 5.362 0.076 0.4958 -0.6387 -0.5759 20536TIP3 H123117 1.708 5.303 0.121 2.3823 -2.6244 -0.4140 20536TIP3 H223118 1.784 5.433 0.139 -0.0154 -1.2500 0.2601 20537TIP3 OH223119 4.557 9.383 7.806 0.2846 -0.1053 -0.5618 20537TIP3 H123120 4.486 9.320 7.793 0.2129 0.1290 -1.3757 20537TIP3 H223121 4.520 9.451 7.862 -0.4167 0.4414 -1.6488 20538TIP3 OH223122 9.700 8.969 7.357 0.2311 -0.0410 -0.1835 20538TIP3 H123123 9.613 8.952 7.322 -0.3723 0.2788 1.1093 20538TIP3 H223124 9.736 9.037 7.299 -0.9574 0.8763 0.1112 20539TIP3 OH223125 8.895 11.855 0.774 -0.5183 0.4356 -0.0098 20539TIP3 H123126 8.893 11.857 0.679 -1.8066 -0.0673 -0.0118 20539TIP3 H223127 8.862 11.940 0.801 -1.4098 0.0992 -0.0213 20540TIP3 OH223128 11.753 11.101 0.877 -0.2519 0.1656 0.2393 20540TIP3 H123129 11.729 11.194 0.881 -0.7931 0.0602 -0.4027 20540TIP3 H223130 11.740 11.077 0.786 1.3703 -0.1631 0.0496 20541TIP3 OH223131 9.617 1.817 2.676 0.5039 -0.4787 0.5261 20541TIP3 H123132 9.701 1.800 2.633 -0.3355 -1.0306 -0.9847 20541TIP3 H223133 9.561 1.745 2.647 -0.8581 0.5729 0.4626 20542TIP3 OH223134 4.008 8.810 1.311 -0.2224 0.0801 -0.4412 20542TIP3 H123135 3.995 8.819 1.217 2.2815 -0.7719 -0.9605 20542TIP3 H223136 4.093 8.852 1.327 0.6337 -2.0393 0.9466 20543TIP3 OH223137 10.276 6.245 1.859 -0.6797 -0.2203 0.0716 20543TIP3 H123138 10.214 6.183 1.821 -1.4822 0.6698 -0.1256 20543TIP3 H223139 10.360 6.200 1.856 -1.1787 -1.1534 -0.3978 20544TIP3 OH223140 5.317 10.459 10.120 -0.0885 0.0702 -0.2712 20544TIP3 H123141 5.391 10.406 10.150 0.1066 0.5884 0.1892 20544TIP3 H223142 5.267 10.401 10.063 0.0953 -0.6230 0.2640 20545TIP3 OH223143 1.531 0.235 9.093 0.2224 0.1716 -0.6800 20545TIP3 H123144 1.510 0.264 9.181 -1.8156 -0.2689 -0.9746 20545TIP3 H223145 1.589 0.303 9.058 1.3892 0.1430 1.0977 20546TIP3 OH223146 0.718 1.116 10.274 0.2835 0.1066 -0.1290 20546TIP3 H123147 0.727 1.157 10.360 -1.4040 -1.0573 0.6490 20546TIP3 H223148 0.760 1.031 10.284 1.3597 0.5253 -0.9193 20547TIP3 OH223149 0.761 11.476 8.538 0.9096 -0.8553 0.1711 20547TIP3 H123150 0.691 11.488 8.475 0.6777 -0.1058 0.5582 20547TIP3 H223151 0.747 11.545 8.603 1.2963 -1.4419 0.8980 20548TIP3 OH223152 11.826 1.535 0.911 -0.9284 -0.1521 0.5089 20548TIP3 H123153 11.791 1.553 0.999 0.6184 0.4713 1.0234 20548TIP3 H223154 11.852 1.443 0.914 -1.1491 -0.2126 0.6014 20549TIP3 OH223155 9.428 12.127 8.544 0.5280 -0.7308 -0.3475 20549TIP3 H123156 9.520 12.153 8.547 0.7139 -1.1575 -1.6730 20549TIP3 H223157 9.423 12.048 8.598 0.4865 0.4611 1.4800 20550TIP3 OH223158 9.395 6.735 10.822 0.1633 0.5728 -0.2322 20550TIP3 H123159 9.328 6.732 10.754 0.1364 1.4729 -0.2534 20550TIP3 H223160 9.478 6.745 10.774 0.1856 0.7856 -0.1503 20551TIP3 OH223161 4.163 6.956 2.992 0.0487 -0.4315 -0.3044 20551TIP3 H123162 4.202 6.910 3.067 -0.6319 0.9361 0.9364 20551TIP3 H223163 4.075 6.978 3.021 1.3146 4.6107 0.6177 20552TIP3 OH223164 3.710 1.467 0.090 -0.6367 0.4144 0.5476 20552TIP3 H123165 3.640 1.514 0.136 0.8600 2.8895 0.5014 20552TIP3 H223166 3.666 1.428 0.014 -2.4848 -0.7707 2.1154 20553TIP3 OH223167 1.349 8.829 10.821 -0.5408 -0.3346 0.4613 20553TIP3 H123168 1.309 8.899 10.873 -0.2874 1.5404 -1.6986 20553TIP3 H223169 1.324 8.849 10.731 0.4414 -2.4687 -0.3556 20554TIP3 OH223170 4.037 2.252 8.186 -0.7691 -0.0865 -0.0729 20554TIP3 H123171 4.050 2.193 8.112 0.6686 -1.7553 1.4349 20554TIP3 H223172 3.989 2.201 8.250 0.9511 0.1461 1.4792 20555TIP3 OH223173 1.338 4.791 9.311 -0.7033 0.8526 -0.0565 20555TIP3 H123174 1.294 4.754 9.388 -0.5664 -0.4822 -0.5889 20555TIP3 H223175 1.267 4.830 9.260 -0.7565 1.9959 0.8690 20556TIP3 OH223176 6.111 7.078 8.140 0.5553 0.2732 -0.3433 20556TIP3 H123177 6.139 7.169 8.135 0.2409 0.3402 -0.8733 20556TIP3 H223178 6.193 7.029 8.154 0.6753 0.6659 0.3903 20557TIP3 OH223179 11.405 4.850 3.000 0.5185 -0.0761 -0.4233 20557TIP3 H123180 11.343 4.844 3.072 1.1947 -0.6580 0.1298 20557TIP3 H223181 11.366 4.913 2.939 -0.8140 -0.7448 -0.2995 20558TIP3 OH223182 2.313 10.221 9.349 0.2700 0.0722 0.5642 20558TIP3 H123183 2.248 10.153 9.369 -0.8852 1.6472 2.4688 20558TIP3 H223184 2.272 10.274 9.281 0.8164 -0.6077 -0.3140 20559TIP3 OH223185 6.772 10.431 11.054 -0.0244 0.6494 0.2401 20559TIP3 H123186 6.735 10.348 0.015 1.0260 0.3386 0.7719 20559TIP3 H223187 6.848 10.407 11.001 0.7494 1.2528 1.0374 20560TIP3 OH223188 9.239 0.047 10.706 0.0074 -0.1562 0.3307 20560TIP3 H123189 9.325 0.076 10.736 -0.7684 0.7716 1.7888 20560TIP3 H223190 9.181 0.121 10.726 -1.2185 -0.9465 -0.1897 20561TIP3 OH223191 8.304 3.878 9.448 0.3285 0.2893 0.2388 20561TIP3 H123192 8.365 3.900 9.378 0.2546 -0.1818 0.0253 20561TIP3 H223193 8.272 3.790 9.427 -0.5379 0.5793 0.2658 20562TIP3 OH223194 0.735 11.460 2.163 -0.3968 0.0090 0.0589 20562TIP3 H123195 0.693 11.525 2.106 -1.0428 -0.7422 -0.3350 20562TIP3 H223196 0.688 11.379 2.145 1.0887 -0.8159 -0.2205 20563TIP3 OH223197 9.482 0.944 2.239 0.0588 0.0867 -0.1650 20563TIP3 H123198 9.412 0.895 2.195 0.2405 0.4953 -0.9206 20563TIP3 H223199 9.466 0.929 2.332 -0.0661 -1.1659 -0.3720 20564TIP3 OH223200 5.978 1.964 9.587 -0.5179 0.0109 0.5203 20564TIP3 H123201 6.013 2.024 9.653 2.3677 -2.6543 1.6700 20564TIP3 H223202 5.890 1.942 9.618 -0.8713 2.0548 1.1057 20565TIP3 OH223203 9.508 0.364 1.475 0.5804 0.3640 -0.0969 20565TIP3 H123204 9.509 0.337 1.567 1.4999 0.4642 -0.0609 20565TIP3 H223205 9.494 0.283 1.426 -0.3345 0.3696 0.1388 20566TIP3 OH223206 11.054 8.198 1.410 0.0400 -0.2076 0.0012 20566TIP3 H123207 11.074 8.142 1.486 0.8225 -0.6911 -0.5470 20566TIP3 H223208 11.123 8.264 1.410 0.3823 -0.5507 -0.6075 20567TIP3 OH223209 1.710 3.923 10.075 -0.3127 -0.2814 0.5260 20567TIP3 H123210 1.618 3.918 10.051 0.0198 -0.0959 -0.9029 20567TIP3 H223211 1.748 3.841 10.045 0.4056 0.5483 -0.9510 20568TIP3 OH223212 2.424 2.541 9.119 0.2205 -0.2072 -0.3819 20568TIP3 H123213 2.348 2.484 9.122 -0.8389 1.1884 0.7529 20568TIP3 H223214 2.409 2.598 9.043 0.8587 -0.8470 -1.0075 20569TIP3 OH223215 6.733 3.393 0.758 0.6189 -0.3224 0.1713 20569TIP3 H123216 6.825 3.390 0.785 0.6895 0.0377 -0.0190 20569TIP3 H223217 6.736 3.405 0.663 0.3698 -1.2803 0.0352 20570TIP3 OH223218 12.102 1.888 1.256 -0.1004 -0.6008 0.2466 20570TIP3 H123219 12.149 1.946 1.196 -0.5749 0.2212 0.6470 20570TIP3 H223220 12.145 1.803 1.246 0.7468 -0.1353 -0.1989 20571TIP3 OH223221 10.814 9.066 7.684 -0.5852 -0.3589 -0.1620 20571TIP3 H123222 10.734 9.063 7.631 -0.7763 0.8307 0.0289 20571TIP3 H223223 10.884 9.078 7.620 -0.5310 -1.4975 -0.3376 20572TIP3 OH223224 2.862 1.993 8.073 0.0417 -0.0746 -0.1670 20572TIP3 H123225 2.786 2.002 8.131 1.5511 0.1426 1.9083 20572TIP3 H223226 2.909 2.076 8.084 -0.3130 0.5474 -2.8389 20573TIP3 OH223227 2.293 6.104 0.713 0.2674 -0.4695 -0.5178 20573TIP3 H123228 2.256 6.193 0.715 -0.0064 -0.5908 -0.1298 20573TIP3 H223229 2.386 6.116 0.732 0.5271 -0.1192 -1.8892 20574TIP3 OH223230 6.888 4.869 0.892 -0.0622 0.1865 -0.5096 20574TIP3 H123231 6.821 4.915 0.943 -0.7057 -0.6559 -0.5638 20574TIP3 H223232 6.839 4.827 0.822 0.5251 -0.4420 -0.5539 20575TIP3 OH223233 9.410 10.778 7.747 0.4019 -0.0677 -0.4497 20575TIP3 H123234 9.341 10.829 7.789 0.3383 -1.3559 1.1186 20575TIP3 H223235 9.416 10.698 7.799 0.8415 -1.4563 -2.5225 20576TIP3 OH223236 5.356 11.230 8.317 -0.1145 -0.2789 0.4715 20576TIP3 H123237 5.364 11.241 8.222 0.8983 1.0500 0.6804 20576TIP3 H223238 5.308 11.148 8.327 -0.1306 -0.5190 -1.1867 20577TIP3 OH223239 6.134 3.264 3.892 0.3564 -0.2700 0.4480 20577TIP3 H123240 6.128 3.218 3.976 -2.7922 1.6349 1.4535 20577TIP3 H223241 6.214 3.317 3.900 -0.1700 0.3395 2.5933 20578TIP3 OH223242 10.495 8.060 9.669 0.2543 -0.2940 -0.1155 20578TIP3 H123243 10.434 7.996 9.706 0.9875 -1.1520 -0.3431 20578TIP3 H223244 10.568 8.062 9.731 0.4481 -0.0189 -0.3495 20579TIP3 OH223245 4.099 10.806 10.733 0.3923 0.2175 0.3124 20579TIP3 H123246 4.171 10.839 10.678 1.4864 1.4946 2.4042 20579TIP3 H223247 4.029 10.870 10.721 1.0628 1.1520 1.2978 20580TIP3 OH223248 0.538 10.770 8.373 0.0504 -0.2017 0.2404 20580TIP3 H123249 0.486 10.796 8.449 0.9872 -0.3451 0.9453 20580TIP3 H223250 0.609 10.833 8.369 -0.7439 0.6499 -1.3753 20581TIP3 OH223251 0.359 5.300 6.778 0.1250 0.2988 0.1733 20581TIP3 H123252 0.328 5.210 6.762 0.3082 0.4775 -1.3435 20581TIP3 H223253 0.408 5.294 6.860 -1.0940 -0.6817 0.8702 20582TIP3 OH223254 11.585 11.893 8.801 -0.0949 -0.3596 -0.1108 20582TIP3 H123255 11.678 11.912 8.810 -0.5588 3.7588 -1.8548 20582TIP3 H223256 11.543 11.947 8.868 -1.3270 -1.8051 0.3464 20583TIP3 OH223257 9.609 10.922 8.965 0.1401 -0.0309 0.5254 20583TIP3 H123258 9.614 11.015 8.944 4.2205 -0.8539 -3.7123 20583TIP3 H223259 9.687 10.904 9.017 0.2696 -1.3464 -0.0809 20584TIP3 OH223260 5.260 5.228 0.948 -0.5652 -0.5278 -0.4944 20584TIP3 H123261 5.269 5.228 0.852 -2.6228 -0.4172 -0.7437 20584TIP3 H223262 5.200 5.155 0.966 -1.4574 0.4297 0.5457 20585TIP3 OH223263 10.626 10.991 8.313 0.1041 -0.1134 0.2016 20585TIP3 H123264 10.654 10.948 8.394 -2.3886 -2.1384 0.1320 20585TIP3 H223265 10.677 10.948 8.244 0.8780 0.2938 0.5093 20586TIP3 OH223266 1.305 2.578 1.136 -0.7359 -0.1455 -0.2898 20586TIP3 H123267 1.386 2.541 1.101 -0.5759 -0.2612 0.2010 20586TIP3 H223268 1.277 2.641 1.069 -0.5298 -0.4936 -0.7068 20587TIP3 OH223269 0.195 2.722 9.794 0.3001 -0.1149 -0.2157 20587TIP3 H123270 0.216 2.631 9.818 -0.2730 0.0242 0.8888 20587TIP3 H223271 0.270 2.772 9.826 0.4026 -0.1494 -0.4037 20588TIP3 OH223272 10.426 2.338 2.449 0.1539 -0.6395 0.0017 20588TIP3 H123273 10.516 2.338 2.417 0.1065 0.4769 -0.2022 20588TIP3 H223274 10.373 2.322 2.371 0.1346 -0.1125 -0.0997 20589TIP3 OH223275 10.164 4.224 9.056 -0.0755 0.3658 -0.2713 20589TIP3 H123276 10.224 4.155 9.087 -1.3268 -1.5974 -1.9803 20589TIP3 H223277 10.187 4.300 9.109 1.0549 -1.4756 2.1010 20590TIP3 OH223278 7.390 11.728 1.458 -0.0131 0.2527 -0.5033 20590TIP3 H123279 7.463 11.741 1.519 0.1826 0.6671 -0.8240 20590TIP3 H223280 7.432 11.694 1.379 -0.3266 -0.7999 -0.2336 20591TIP3 OH223281 1.323 1.581 3.200 0.1966 -0.0392 0.3294 20591TIP3 H123282 1.233 1.593 3.169 0.4670 2.6210 0.2909 20591TIP3 H223283 1.376 1.584 3.120 0.3687 -1.1982 0.3900 20592TIP3 OH223284 4.591 1.907 9.722 -0.0867 -0.2562 -0.4575 20592TIP3 H123285 4.595 1.822 9.677 0.6368 0.8675 -2.6811 20592TIP3 H223286 4.510 1.947 9.690 0.9016 0.9432 -1.5782 20593TIP3 OH223287 8.865 11.255 10.339 0.4943 0.9444 0.1911 20593TIP3 H123288 8.946 11.255 10.389 0.2135 0.2760 0.6678 20593TIP3 H223289 8.797 11.277 10.403 0.2784 1.3503 -0.1687 20594TIP3 OH223290 0.503 2.306 8.639 -0.4760 0.1145 0.8575 20594TIP3 H123291 0.416 2.277 8.665 0.0728 -0.8742 1.6792 20594TIP3 H223292 0.502 2.401 8.654 -1.3952 0.1068 0.8894 20595TIP3 OH223293 10.367 10.370 2.348 -0.2003 0.5204 -0.0845 20595TIP3 H123294 10.371 10.304 2.417 -1.6424 -0.3733 -0.8125 20595TIP3 H223295 10.302 10.337 2.286 0.4647 1.6978 -1.4679 20596TIP3 OH223296 0.463 4.554 8.188 -0.2314 -0.0669 0.0565 20596TIP3 H123297 0.441 4.512 8.271 -0.1050 0.3983 0.3261 20596TIP3 H223298 0.549 4.518 8.166 -1.2919 -2.0372 -1.1001 20597TIP3 OH223299 8.617 3.757 2.237 0.2932 -0.2636 -0.3642 20597TIP3 H123300 8.700 3.709 2.247 1.7528 2.4110 1.6577 20597TIP3 H223301 8.621 3.794 2.149 0.4664 -1.4330 -0.8756 20598TIP3 OH223302 4.617 9.110 1.729 0.4305 -0.8476 -0.2638 20598TIP3 H123303 4.542 9.083 1.781 0.5051 0.3503 0.5086 20598TIP3 H223304 4.586 9.183 1.677 1.0261 -0.4039 -0.0080 20599TIP3 OH223305 11.319 2.635 8.319 -0.3898 0.2059 0.2430 20599TIP3 H123306 11.260 2.561 8.337 -0.9107 0.8628 1.4019 20599TIP3 H223307 11.403 2.608 8.355 -0.1664 -0.4289 -0.7260 20600TIP3 OH223308 9.263 6.696 1.453 -0.5123 0.5853 -0.4734 20600TIP3 H123309 9.239 6.616 1.498 -1.2586 0.2712 -1.3944 20600TIP3 H223310 9.318 6.743 1.515 0.1130 -0.7308 0.0058 20601TIP3 OH223311 8.432 12.041 10.937 -0.4979 0.1741 0.3354 20601TIP3 H123312 8.474 12.111 10.988 -0.2260 -0.8326 1.5403 20601TIP3 H223313 8.438 11.964 10.993 1.5673 -1.5025 -2.0119 20602TIP3 OH223314 3.096 3.329 1.013 -0.1843 -0.5107 -0.1982 20602TIP3 H123315 3.045 3.374 0.946 -0.7031 0.8053 1.0214 20602TIP3 H223316 3.133 3.400 1.066 0.5514 -1.4987 0.6478 20603TIP3 OH223317 5.347 11.156 10.742 0.3529 0.6300 -0.3914 20603TIP3 H123318 5.353 11.097 10.667 0.4222 -2.0278 1.5727 20603TIP3 H223319 5.422 11.135 10.796 0.3460 2.5389 0.4661 20604TIP3 OH223320 9.489 9.087 9.072 0.1877 0.8399 0.1338 20604TIP3 H123321 9.462 9.095 9.163 0.0355 0.4702 0.1231 20604TIP3 H223322 9.559 9.022 9.073 -0.5118 0.0528 -0.1358 20605TIP3 OH223323 10.345 8.875 2.998 -0.0907 -0.3131 0.5596 20605TIP3 H123324 10.284 8.937 3.039 -1.0501 -0.3944 -0.7153 20605TIP3 H223325 10.377 8.823 3.072 -2.9195 -1.4694 1.1064 20606TIP3 OH223326 1.857 2.241 9.520 0.0801 -0.1119 0.1488 20606TIP3 H123327 1.854 2.255 9.425 -0.0794 0.4935 0.2423 20606TIP3 H223328 1.927 2.299 9.551 -1.1292 1.1384 0.6382 20607TIP3 OH223329 4.452 7.023 9.997 -0.7087 -0.0816 0.2476 20607TIP3 H123330 4.398 6.977 9.933 1.5001 0.0488 -1.8258 20607TIP3 H223331 4.514 6.958 10.028 0.9312 0.8279 -0.9586 20608TIP3 OH223332 7.975 3.879 0.327 -0.0291 0.1272 -0.0993 20608TIP3 H123333 7.953 3.808 0.267 1.0785 -0.9317 0.6873 20608TIP3 H223334 8.025 3.941 0.274 -2.3926 1.1862 -1.2029 20609TIP3 OH223335 10.028 0.790 0.590 -0.0368 0.2088 0.0559 20609TIP3 H123336 10.035 0.745 0.675 1.9970 2.4978 1.2207 20609TIP3 H223337 10.085 0.739 0.532 0.0218 -0.3295 0.5728 20610TIP3 OH223338 9.051 1.152 0.957 0.0490 -0.1690 -0.1018 20610TIP3 H123339 9.121 1.217 0.951 0.8465 -1.1132 -1.4460 20610TIP3 H223340 9.049 1.127 1.049 0.1105 1.3207 0.3319 20611TIP3 OH223341 0.624 0.565 2.339 -0.3206 -0.2424 0.4476 20611TIP3 H123342 0.571 0.522 2.407 1.0352 -1.3719 0.8393 20611TIP3 H223343 0.693 0.609 2.387 -0.3556 0.4263 -0.1134 20612TIP3 OH223344 9.057 0.840 10.950 -0.5183 0.2920 0.0104 20612TIP3 H123345 9.107 0.920 10.966 0.3130 -0.4427 1.3329 20612TIP3 H223346 9.025 0.849 10.861 -1.1127 2.4397 0.3738 20613TIP3 OH223347 3.304 8.288 7.761 -0.1297 -0.4427 0.0066 20613TIP3 H123348 3.296 8.292 7.666 -2.1964 0.7213 0.1902 20613TIP3 H223349 3.328 8.196 7.779 0.6532 -0.5962 -1.6152 20614TIP3 OH223350 3.248 3.818 1.286 0.3020 -0.0215 -0.3695 20614TIP3 H123351 3.333 3.792 1.320 1.3897 1.5764 -1.7263 20614TIP3 H223352 3.204 3.859 1.360 1.9715 1.9485 -0.4049 20615TIP3 OH223353 7.382 2.336 9.870 -0.0411 -0.1193 0.6970 20615TIP3 H123354 7.316 2.406 9.865 0.7852 0.5893 -0.5483 20615TIP3 H223355 7.437 2.361 9.945 -0.1670 0.1965 0.6876 20616TIP3 OH223356 7.987 6.852 8.612 -0.6903 -0.3575 0.0349 20616TIP3 H123357 8.077 6.861 8.643 0.1229 0.2201 -2.3478 20616TIP3 H223358 7.943 6.805 8.683 1.5149 -0.8403 1.1845 20617TIP3 OH223359 10.879 9.993 1.982 -0.5445 0.0852 0.5487 20617TIP3 H123360 10.957 9.939 1.991 1.1140 2.2582 0.0614 20617TIP3 H223361 10.855 9.985 1.890 1.3299 2.1183 -0.2206 20618TIP3 OH223362 10.032 4.263 8.647 0.0259 0.7443 0.0323 20618TIP3 H123363 10.119 4.286 8.681 0.4215 1.2114 -1.2158 20618TIP3 H223364 10.046 4.252 8.553 -1.3192 1.0679 -0.2240 20619TIP3 OH223365 11.874 2.003 7.065 0.2304 0.0973 0.2455 20619TIP3 H123366 11.839 1.914 7.058 -0.1219 0.1992 0.6593 20619TIP3 H223367 11.891 2.029 6.974 -2.4318 0.6780 -0.1685 20620TIP3 OH223368 2.767 7.278 8.896 0.1217 -0.5921 -0.4083 20620TIP3 H123369 2.683 7.272 8.942 0.3081 -1.0639 -0.1244 20620TIP3 H223370 2.821 7.209 8.935 0.8728 0.1487 -0.1166 20621TIP3 OH223371 1.144 0.057 0.728 0.1400 0.1059 0.0380 20621TIP3 H123372 1.133 0.011 0.645 -0.1340 -2.1428 1.2516 20621TIP3 H223373 1.082 0.014 0.788 2.2975 -0.2957 2.1441 20622TIP3 OH223374 1.347 5.385 9.189 0.3754 -0.1551 0.1834 20622TIP3 H123375 1.370 5.293 9.203 0.7515 -0.2275 -0.7855 20622TIP3 H223376 1.259 5.382 9.150 0.2361 -0.0845 0.4918 20623TIP3 OH223377 7.510 2.005 8.756 0.0235 -0.0176 -0.6642 20623TIP3 H123378 7.556 1.954 8.689 0.9607 -0.4073 0.2670 20623TIP3 H223379 7.579 2.039 8.812 -0.8138 -0.8687 0.9415 20624TIP3 OH223380 10.401 1.416 3.835 0.8209 0.3787 -0.0876 20624TIP3 H123381 10.318 1.367 3.841 0.1282 1.5595 0.2947 20624TIP3 H223382 10.457 1.376 3.902 0.4750 -0.2742 -0.1821 20625TIP3 OH223383 6.145 9.178 0.945 -0.1540 0.3881 -0.0730 20625TIP3 H123384 6.202 9.145 0.876 0.6120 -1.2136 1.2593 20625TIP3 H223385 6.201 9.184 1.023 -0.8336 2.7682 0.3156 20626TIP3 OH223386 11.496 3.663 9.986 0.1429 0.1682 0.1087 20626TIP3 H123387 11.454 3.584 10.020 4.0370 -1.8097 0.9799 20626TIP3 H223388 11.501 3.722 10.061 1.0833 -0.6527 0.7244 20627TIP3 OH223389 8.046 0.510 2.989 -0.6285 0.0486 0.4113 20627TIP3 H123390 8.068 0.433 3.042 -0.5673 0.3299 0.8023 20627TIP3 H223391 7.975 0.481 2.932 -0.9675 -0.1543 0.9231 20628TIP3 OH223392 4.049 1.725 10.717 -0.0036 0.6470 -0.2208 20628TIP3 H123393 3.964 1.768 10.723 0.2777 1.1601 0.0675 20628TIP3 H223394 4.092 1.743 10.801 0.7715 1.1985 -0.7220 20629TIP3 OH223395 2.896 3.390 1.246 0.0085 -0.4104 0.5700 20629TIP3 H123396 2.973 3.344 1.280 0.7803 -0.8128 -1.6008 20629TIP3 H223397 2.842 3.321 1.208 0.5744 0.2525 -1.5851 20630TIP3 OH223398 6.571 11.299 9.273 0.0200 0.1604 0.4843 20630TIP3 H123399 6.535 11.339 9.194 -1.6114 -2.8400 -0.4596 20630TIP3 H223400 6.659 11.271 9.247 0.7996 2.0898 0.8625 20631TIP3 OH223401 11.318 0.744 1.969 0.0140 0.0134 0.5688 20631TIP3 H123402 11.304 0.837 1.984 -0.1614 -0.0540 0.8123 20631TIP3 H223403 11.395 0.722 2.022 0.2599 0.0911 0.2525 20632TIP3 OH223404 11.453 6.742 10.048 0.2873 -0.2411 0.0350 20632TIP3 H123405 11.370 6.787 10.064 0.8114 0.3964 1.1041 20632TIP3 H223406 11.453 6.724 9.954 -0.4796 0.9310 -0.2161 20633TIP3 OH223407 7.615 11.184 0.571 0.0448 0.1361 0.0474 20633TIP3 H123408 7.696 11.154 0.532 -0.7931 -2.3196 0.0395 20633TIP3 H223409 7.602 11.127 0.647 -0.4644 2.0733 1.4994 20634TIP3 OH223410 9.750 7.702 1.221 0.3637 -0.4390 -0.7075 20634TIP3 H123411 9.729 7.669 1.308 0.7311 1.5623 0.1905 20634TIP3 H223412 9.834 7.748 1.232 -0.8394 2.1128 -1.4530 20635TIP3 OH223413 11.529 8.412 0.956 -0.5296 0.1858 -0.1801 20635TIP3 H123414 11.593 8.481 0.942 1.6438 -1.4756 1.0393 20635TIP3 H223415 11.541 8.353 0.881 -0.5215 -0.2381 0.1552 20636TIP3 OH223416 11.548 4.160 10.143 0.2296 0.8501 -1.0792 20636TIP3 H123417 11.488 4.137 10.214 -2.0157 1.8753 -2.5145 20636TIP3 H223418 11.551 4.255 10.143 2.6416 0.8365 -0.5184 20637TIP3 OH223419 5.292 2.309 9.750 -0.0558 1.1141 0.8409 20637TIP3 H123420 5.356 2.249 9.712 0.5920 1.9830 0.5516 20637TIP3 H223421 5.219 2.309 9.687 -0.8121 -0.6360 1.6527 20638TIP3 OH223422 9.263 5.994 2.494 -0.2354 0.0098 -0.2802 20638TIP3 H123423 9.330 5.936 2.456 -1.5803 -0.9732 -1.2519 20638TIP3 H223424 9.282 6.080 2.456 1.9818 0.3751 1.4218 20639TIP3 OH223425 4.133 1.489 3.392 0.4177 -0.1236 0.2119 20639TIP3 H123426 4.220 1.528 3.404 -0.1303 1.2867 -0.1792 20639TIP3 H223427 4.130 1.467 3.299 -0.4930 2.1129 -0.3560 20640TIP3 OH223428 5.546 6.519 9.920 0.5202 0.3329 -0.1776 20640TIP3 H123429 5.461 6.525 9.964 0.4779 0.1044 -0.2304 20640TIP3 H223430 5.576 6.610 9.914 1.0532 0.2905 1.3642 20641TIP3 OH223431 8.869 4.979 7.792 0.3335 -0.0955 0.1730 20641TIP3 H123432 8.925 4.913 7.752 0.3418 -1.4427 2.2589 20641TIP3 H223433 8.780 4.946 7.780 -0.0250 1.3975 -1.9755 20642TIP3 OH223434 6.077 9.222 7.944 0.3181 -0.3090 0.4120 20642TIP3 H123435 6.121 9.145 7.907 1.7496 0.9125 -0.5675 20642TIP3 H223436 6.143 9.291 7.940 -0.7672 0.8692 1.7161 20643TIP3 OH223437 10.657 8.555 6.739 0.2516 -0.0045 0.1097 20643TIP3 H123438 10.692 8.509 6.663 0.2592 0.4852 -0.1874 20643TIP3 H223439 10.702 8.516 6.814 -0.9398 -1.6263 0.0227 20644TIP3 OH223440 0.645 0.214 9.720 -0.2713 0.0453 -0.1969 20644TIP3 H123441 0.688 0.214 9.806 0.0792 -0.0448 -0.3729 20644TIP3 H223442 0.670 0.297 9.681 1.6036 -0.9588 -1.2299 20645TIP3 OH223443 9.279 0.321 2.480 0.1035 -0.2434 -0.5941 20645TIP3 H123444 9.217 0.361 2.541 -1.4448 -0.4911 -1.9275 20645TIP3 H223445 9.245 0.343 2.393 1.2919 -1.3069 -1.3675 20646TIP3 OH223446 7.815 5.600 1.787 -0.0309 0.6243 0.3675 20646TIP3 H123447 7.779 5.517 1.819 0.4054 0.5866 0.7764 20646TIP3 H223448 7.796 5.662 1.857 1.6859 0.3577 1.1238 20647TIP3 OH223449 1.024 9.336 2.166 0.0046 0.0213 -0.1316 20647TIP3 H123450 1.054 9.327 2.076 0.1005 0.2388 -0.1219 20647TIP3 H223451 0.992 9.249 2.190 -0.1375 -0.0034 -0.4168 20648TIP3 OH223452 1.285 6.095 0.275 0.0574 0.1756 -0.5145 20648TIP3 H123453 1.326 6.034 0.214 2.8736 2.6172 -1.2584 20648TIP3 H223454 1.223 6.145 0.220 -1.3187 -1.0730 -0.1643 20649TIP3 OH223455 7.895 11.975 1.892 -0.1347 -0.1534 0.3127 20649TIP3 H123456 7.881 11.900 1.834 -0.5516 0.9404 -1.0757 20649TIP3 H223457 7.980 11.958 1.933 0.5086 -0.6529 -1.1633 20650TIP3 OH223458 9.303 9.063 10.379 0.4814 0.5007 0.1221 20650TIP3 H123459 9.258 9.036 10.299 0.5221 -0.1467 0.3170 20650TIP3 H223460 9.242 9.044 10.449 0.8962 -0.0126 0.3503 20651TIP3 OH223461 9.890 0.891 2.885 -0.1789 0.4648 -0.3171 20651TIP3 H123462 9.804 0.892 2.843 -0.1612 -0.2533 -0.3833 20651TIP3 H223463 9.881 0.828 2.956 -0.6146 2.6791 1.7006 20652TIP3 OH223464 5.517 11.978 0.996 0.4044 -0.0643 -0.1830 20652TIP3 H123465 5.474 11.913 1.051 0.1613 1.3887 1.4196 20652TIP3 H223466 5.464 12.057 1.006 1.5717 0.8268 -0.8025 20653TIP3 OH223467 8.400 11.026 9.235 0.3388 0.0906 -0.1504 20653TIP3 H123468 8.355 10.990 9.312 1.3573 -1.9042 -0.4230 20653TIP3 H223469 8.374 10.969 9.163 1.1344 0.5657 -0.8338 20654TIP3 OH223470 7.244 7.570 10.379 -0.2619 0.0104 0.0294 20654TIP3 H123471 7.238 7.487 10.333 -2.4345 0.0976 0.0340 20654TIP3 H223472 7.158 7.580 10.421 0.3300 1.7407 0.9285 20655TIP3 OH223473 8.179 2.863 1.133 -0.1121 0.1901 -0.1620 20655TIP3 H123474 8.098 2.887 1.088 -0.6612 2.4724 1.8366 20655TIP3 H223475 8.246 2.916 1.090 -0.2212 0.6010 0.1737 20656TIP3 OH223476 9.679 10.116 2.477 -0.1328 -0.2296 0.1219 20656TIP3 H123477 9.665 10.026 2.448 1.7427 -0.3231 -0.5742 20656TIP3 H223478 9.662 10.113 2.572 1.5479 -1.7155 0.4239 20657TIP3 OH223479 8.998 8.000 0.135 -0.1801 0.4037 -0.6848 20657TIP3 H123480 8.989 8.089 0.103 -2.3528 1.1760 1.7091 20657TIP3 H223481 8.934 7.949 0.086 1.0659 0.0916 -2.0572 20658TIP3 OH223482 3.741 0.536 7.843 -0.2717 0.8395 0.2873 20658TIP3 H123483 3.690 0.525 7.763 -1.0401 1.1980 0.7124 20658TIP3 H223484 3.737 0.450 7.886 -2.4121 1.4401 1.3898 20659TIP3 OH223485 2.627 9.259 9.333 -0.1523 -0.5716 -0.1405 20659TIP3 H123486 2.550 9.251 9.277 -0.6786 -0.4904 0.5625 20659TIP3 H223487 2.595 9.301 9.413 0.3617 -1.6533 0.6627 20660TIP3 OH223488 1.368 7.913 9.970 0.5410 0.2103 0.1828 20660TIP3 H123489 1.447 7.864 9.991 -0.2554 -0.7302 1.1242 20660TIP3 H223490 1.297 7.862 10.010 -0.6196 0.6624 -1.2064 20661TIP3 OH223491 0.104 0.226 7.709 0.4128 0.1627 -0.7361 20661TIP3 H123492 0.187 0.234 7.756 0.4797 -0.2700 -0.7787 20661TIP3 H223493 0.105 0.298 7.645 -0.1952 1.5049 0.6886 20662TIP3 OH223494 1.362 9.064 0.117 0.0354 0.2857 0.7873 20662TIP3 H123495 1.451 9.053 0.151 0.0015 -1.2865 0.4440 20662TIP3 H223496 1.306 9.019 0.180 -0.1874 -1.3194 -0.4937 20663TIP3 OH223497 0.016 9.770 9.649 0.0290 -0.2677 0.2541 20663TIP3 H123498 12.139 9.685 9.644 -0.5044 -0.0657 1.2465 20663TIP3 H223499 0.031 9.795 9.558 -1.4145 -0.6034 -0.1038 20664TIP3 OH223500 8.264 5.776 7.407 0.6237 -0.2903 0.2704 20664TIP3 H123501 8.352 5.759 7.374 0.7573 0.5761 0.1419 20664TIP3 H223502 8.228 5.840 7.345 0.9787 1.5862 1.9106 20665TIP3 OH223503 3.762 6.125 0.600 0.0905 0.2661 -0.2812 20665TIP3 H123504 3.846 6.080 0.609 0.0792 0.3517 0.2687 20665TIP3 H223505 3.705 6.081 0.664 0.1085 1.1320 0.3428 20666TIP3 OH223506 6.049 5.346 0.551 -0.0680 0.1366 0.5180 20666TIP3 H123507 6.111 5.287 0.594 0.9785 -0.5598 -1.8179 20666TIP3 H223508 5.973 5.291 0.530 0.5127 -0.1834 -0.8118 20667TIP3 OH223509 1.714 8.441 2.150 0.5959 -0.3526 0.0366 20667TIP3 H123510 1.718 8.506 2.220 -0.4308 -0.5309 0.2812 20667TIP3 H223511 1.803 8.406 2.145 0.9663 0.5031 0.4380 20668TIP3 OH223512 6.847 9.923 1.894 -0.4306 -0.1218 -0.0741 20668TIP3 H123513 6.803 9.911 1.979 -1.2310 1.2829 -0.2585 20668TIP3 H223514 6.782 9.967 1.839 0.7409 0.8150 -0.7763 20669TIP3 OH223515 0.873 5.280 2.275 -0.6107 0.3112 0.0873 20669TIP3 H123516 0.792 5.250 2.316 -1.7398 1.2680 -1.3313 20669TIP3 H223517 0.884 5.222 2.199 -0.2647 0.5617 -0.0548 20670TIP3 OH223518 1.566 4.587 8.009 -0.0155 0.3746 0.5037 20670TIP3 H123519 1.475 4.605 7.986 -0.1466 0.6001 1.1844 20670TIP3 H223520 1.562 4.516 8.073 0.3858 -0.6851 -0.6017 20671TIP3 OH223521 9.415 10.443 1.251 -0.1749 0.3135 0.3799 20671TIP3 H123522 9.416 10.371 1.315 2.1605 -0.9527 -0.9470 20671TIP3 H223523 9.470 10.511 1.290 0.0827 0.1356 0.3263 20672TIP3 OH223524 11.653 3.598 9.772 -0.0435 -0.3401 0.4406 20672TIP3 H123525 11.623 3.624 9.859 -0.0754 -1.6798 0.8616 20672TIP3 H223526 11.699 3.675 9.739 1.8700 -0.4603 2.5341 20673TIP3 OH223527 1.432 5.105 8.161 -0.3353 -0.3831 0.4791 20673TIP3 H123528 1.373 5.092 8.235 -1.3333 1.4067 0.0683 20673TIP3 H223529 1.411 5.193 8.129 2.2160 0.1323 -0.0178 20674TIP3 OH223530 7.727 1.742 0.890 -0.2373 -0.1232 -0.6385 20674TIP3 H123531 7.724 1.723 0.797 0.1295 -0.1346 -0.6479 20674TIP3 H223532 7.773 1.825 0.897 -0.3298 -0.0848 -0.4734 20675TIP3 OH223533 0.772 10.617 11.061 -0.2495 0.4747 0.2178 20675TIP3 H123534 0.824 10.680 11.011 -0.2420 0.5875 0.3656 20675TIP3 H223535 0.683 10.626 11.026 0.0644 -0.6739 -0.9809 20676TIP3 OH223536 3.639 1.973 0.450 0.8861 0.0726 0.4056 20676TIP3 H123537 3.564 1.986 0.507 0.1263 0.1553 -0.5944 20676TIP3 H223538 3.667 1.883 0.467 -0.4722 -0.5343 -0.3902 20677TIP3 OH223539 2.748 1.343 10.247 -0.3582 0.2895 -0.2807 20677TIP3 H123540 2.691 1.302 10.313 1.2821 -1.7385 -0.0216 20677TIP3 H223541 2.688 1.383 10.185 -2.0246 -0.3537 0.8429 20678TIP3 OH223542 10.941 2.775 2.856 -0.2218 -0.4219 -0.3642 20678TIP3 H123543 10.901 2.782 2.770 0.4389 -1.5874 -0.7842 20678TIP3 H223544 10.956 2.682 2.868 0.5998 -0.1818 0.6002 20679TIP3 OH223545 1.212 2.476 0.018 0.6940 -0.1718 0.6226 20679TIP3 H123546 1.222 2.448 0.109 3.5655 0.6346 0.6626 20679TIP3 H223547 1.124 2.448 11.061 0.4254 -1.8443 3.1292 20680TIP3 OH223548 5.564 6.466 2.710 -0.3151 0.6255 -0.1792 20680TIP3 H123549 5.554 6.378 2.676 1.8717 0.9450 -1.9067 20680TIP3 H223550 5.500 6.519 2.662 -1.7925 0.0223 1.0287 20681TIP3 OH223551 7.064 4.580 1.084 -0.1310 -0.0050 -0.1258 20681TIP3 H123552 7.078 4.487 1.096 -3.4478 -0.7244 -0.7268 20681TIP3 H223553 6.996 4.602 1.148 -1.2879 1.3358 -1.7058 20682TIP3 OH223554 3.560 6.150 9.501 -0.0474 -0.6311 -0.1737 20682TIP3 H123555 3.481 6.161 9.555 -0.3092 0.0753 -0.6806 20682TIP3 H223556 3.632 6.150 9.564 -0.1890 2.0955 0.0910 20683TIP3 OH223557 10.216 11.945 0.121 0.2672 0.5714 -0.5133 20683TIP3 H123558 10.255 11.936 0.207 -2.2181 -3.1088 0.4778 20683TIP3 H223559 10.265 11.885 0.065 0.7792 1.6685 -1.2885 20684TIP3 OH223560 10.414 11.717 0.251 0.2955 0.3778 0.0785 20684TIP3 H123561 10.358 11.778 0.298 0.2222 0.3683 0.0036 20684TIP3 H223562 10.461 11.669 0.319 -0.9891 -0.7634 0.1865 20685TIP3 OH223563 3.044 0.088 0.003 0.1303 -0.1578 -0.1509 20685TIP3 H123564 3.059 0.147 10.998 -1.3963 1.0579 0.4506 20685TIP3 H223565 2.989 0.018 11.035 -1.2528 0.8325 -0.0548 20686TIP3 OH223566 7.378 8.193 10.424 0.0532 0.2825 -0.0475 20686TIP3 H123567 7.421 8.194 10.509 -2.1525 -0.2450 1.1754 20686TIP3 H223568 7.344 8.282 10.413 -1.1759 -0.0930 0.5102 20687TIP3 OH223569 6.358 9.352 0.675 -0.1760 0.2268 0.7588 20687TIP3 H123570 6.427 9.419 0.663 -0.5971 0.3074 -1.7878 20687TIP3 H223571 6.381 9.284 0.612 -0.8653 -1.1325 1.9424 20688TIP3 OH223572 8.527 6.071 8.942 0.1729 -0.0458 -0.0272 20688TIP3 H123573 8.437 6.102 8.935 -0.0476 -0.8937 -1.4902 20688TIP3 H223574 8.577 6.147 8.970 -0.7031 0.9801 -1.1611 20689TIP3 OH223575 0.879 5.457 0.419 0.4661 0.0438 0.2586 20689TIP3 H123576 0.810 5.521 0.435 0.7288 0.4863 -0.3513 20689TIP3 H223577 0.866 5.391 0.487 -1.6603 -0.8053 -0.8686 20690TIP3 OH223578 8.726 0.704 3.421 -1.3473 0.7321 -0.3801 20690TIP3 H123579 8.821 0.712 3.417 -1.4474 1.8233 -4.7298 20690TIP3 H223580 8.711 0.612 3.443 0.5862 0.8150 1.6710 20691TIP3 OH223581 0.728 7.540 9.699 -0.1168 -0.4381 0.1461 20691TIP3 H123582 0.734 7.520 9.605 -0.4358 -0.5781 0.1537 20691TIP3 H223583 0.695 7.629 9.703 1.1644 0.0571 0.1125 20692TIP3 OH223584 1.782 7.149 10.633 -0.3839 -0.6377 -0.1262 20692TIP3 H123585 1.729 7.223 10.663 1.5441 0.8027 -0.1014 20692TIP3 H223586 1.807 7.104 10.714 -1.3305 -1.2001 -0.1258 20693TIP3 OH223587 6.134 3.036 8.657 0.0743 0.3694 -0.3171 20693TIP3 H123588 6.129 3.079 8.742 -1.0042 -1.2192 0.4826 20693TIP3 H223589 6.048 3.049 8.618 -0.0324 -0.4231 -0.3642 20694TIP3 OH223590 8.470 8.667 1.747 0.0425 -0.7339 -0.3013 20694TIP3 H123591 8.389 8.632 1.709 -0.8723 2.3643 -1.5069 20694TIP3 H223592 8.536 8.653 1.679 0.0387 -1.3393 -0.1894 20695TIP3 OH223593 4.426 5.489 4.274 -0.8766 -0.2093 0.3313 20695TIP3 H123594 4.346 5.445 4.248 0.1131 -2.7913 1.3038 20695TIP3 H223595 4.496 5.436 4.235 0.4137 -0.1473 2.4367 20696TIP3 OH223596 4.232 7.243 10.521 0.2015 -0.0491 0.6156 20696TIP3 H123597 4.214 7.326 10.564 -0.6859 -0.1828 0.5333 20696TIP3 H223598 4.149 7.220 10.478 0.4758 -0.9004 0.5212 20697TIP3 OH223599 7.458 6.447 3.882 -0.3240 -0.5489 -0.4723 20697TIP3 H123600 7.429 6.387 3.813 -0.4507 -1.2497 0.1750 20697TIP3 H223601 7.473 6.530 3.837 -4.0025 0.1098 -0.7733 20698TIP3 OH223602 9.781 0.236 1.174 0.2909 -0.1935 0.3564 20698TIP3 H123603 9.761 0.142 1.166 -1.4911 0.1066 0.7156 20698TIP3 H223604 9.810 0.246 1.265 1.3396 -0.5201 0.0678 20699TIP3 OH223605 2.857 8.108 0.637 0.0437 -0.1347 -0.9543 20699TIP3 H123606 2.848 8.202 0.623 1.4791 -0.1551 -2.2714 20699TIP3 H223607 2.864 8.098 0.732 -0.5253 1.0210 -0.7765 20700TIP3 OH223608 4.627 3.059 2.357 0.2392 -0.0653 -0.0039 20700TIP3 H123609 4.561 3.127 2.368 -0.9680 -0.9057 -1.6435 20700TIP3 H223610 4.581 2.977 2.376 0.7492 -0.6795 -1.2851 20701TIP3 OH223611 9.219 6.204 1.702 -0.3344 -0.1527 0.5697 20701TIP3 H123612 9.155 6.181 1.769 1.6349 -0.0143 2.5914 20701TIP3 H223613 9.207 6.298 1.688 1.2891 0.5301 3.1418 20702TIP3 OH223614 7.232 2.519 0.259 0.3146 0.2421 0.2518 20702TIP3 H123615 7.276 2.555 0.182 0.5501 -0.4870 0.0364 20702TIP3 H223616 7.157 2.578 0.273 0.9862 1.1217 0.2447 20703TIP3 OH223617 1.260 5.632 3.066 0.1342 -0.2471 -0.1294 20703TIP3 H123618 1.175 5.651 3.108 0.1164 -0.9278 0.1496 20703TIP3 H223619 1.237 5.587 2.985 0.1750 0.9420 -0.8285 20704TIP3 OH223620 6.781 9.165 0.714 0.2429 -0.5788 -0.0998 20704TIP3 H123621 6.751 9.090 0.664 -0.2830 -0.9504 0.7587 20704TIP3 H223622 6.708 9.186 0.773 0.4640 0.4646 -0.1726 20705TIP3 OH223623 3.717 3.284 7.924 -0.0186 0.4579 -0.2645 20705TIP3 H123624 3.807 3.314 7.926 0.6960 -1.5778 0.4597 20705TIP3 H223625 3.722 3.192 7.898 -1.8977 0.3414 -0.4057 20706TIP3 OH223626 10.365 11.172 10.073 0.1979 0.1334 0.0509 20706TIP3 H123627 10.272 11.172 10.051 0.0708 0.5569 0.5680 20706TIP3 H223628 10.367 11.173 10.169 0.7297 0.3721 0.0432 20707TIP3 OH223629 10.160 9.441 1.041 0.3806 -0.2089 0.6824 20707TIP3 H123630 10.220 9.473 0.973 -0.0931 0.6961 0.6641 20707TIP3 H223631 10.103 9.379 0.995 -0.5480 1.1015 -0.0031 20708TIP3 OH223632 8.858 3.321 3.432 0.3792 -0.0507 0.1693 20708TIP3 H123633 8.853 3.415 3.419 1.3282 -0.0754 -0.4363 20708TIP3 H223634 8.767 3.293 3.441 0.1261 1.0210 1.1935 20709TIP3 OH223635 3.333 10.365 2.850 0.5318 0.3106 0.2996 20709TIP3 H123636 3.290 10.351 2.765 0.9537 0.4378 0.0568 20709TIP3 H223637 3.264 10.400 2.906 -0.1268 -1.1821 0.4503 20710TIP3 OH223638 3.318 3.510 2.893 0.5342 0.9804 -0.6836 20710TIP3 H123639 3.247 3.447 2.883 -0.6483 1.7822 1.8465 20710TIP3 H223640 3.387 3.461 2.939 0.0310 1.2021 0.3415 20711TIP3 OH223641 7.529 3.355 1.354 -0.0969 -0.1364 -0.0976 20711TIP3 H123642 7.446 3.402 1.346 -1.1793 -2.0905 -1.1749 20711TIP3 H223643 7.527 3.316 1.441 0.0227 0.4315 0.1569 20712TIP3 OH223644 3.335 0.321 9.052 -0.0376 0.0801 0.3229 20712TIP3 H123645 3.273 0.327 9.125 -0.5344 -0.4253 -0.0424 20712TIP3 H223646 3.411 0.276 9.089 -1.0603 -1.9692 0.0827 20713TIP3 OH223647 2.514 4.951 0.704 -0.0442 0.1995 1.0241 20713TIP3 H123648 2.444 5.008 0.737 -0.2320 1.4781 -1.3252 20713TIP3 H223649 2.595 4.997 0.727 -0.2060 2.3613 -2.0336 20714TIP3 OH223650 0.013 6.812 7.130 0.2229 -0.9266 0.1070 20714TIP3 H123651 0.015 6.880 7.196 -1.0344 -1.5541 0.8327 20714TIP3 H223652 0.059 6.738 7.170 -0.1647 -1.1624 0.1260 20715TIP3 OH223653 9.254 9.621 10.989 0.0157 -0.0131 -0.4757 20715TIP3 H123654 9.291 9.601 10.903 -1.5937 -2.7789 -0.6445 20715TIP3 H223655 9.167 9.657 10.970 -0.4801 -0.9513 -0.0142 20716TIP3 OH223656 7.353 9.158 9.210 0.2554 0.0759 -0.2507 20716TIP3 H123657 7.421 9.091 9.219 0.0179 -0.0575 0.5724 20716TIP3 H223658 7.349 9.174 9.116 0.8780 -0.4827 -0.3846 20717TIP3 OH223659 11.833 1.276 7.922 0.0884 -0.3024 -0.3501 20717TIP3 H123660 11.856 1.364 7.892 -1.0813 0.4388 0.7825 20717TIP3 H223661 11.800 1.231 7.844 2.9544 -0.6178 -1.4866 20718TIP3 OH223662 7.978 4.751 9.377 0.1400 -0.3560 0.2391 20718TIP3 H123663 7.952 4.814 9.444 -0.3199 -0.8004 0.4890 20718TIP3 H223664 8.044 4.697 9.420 -0.8309 -1.2409 0.6618 20719TIP3 OH223665 1.100 8.104 8.787 0.0293 0.1508 0.3219 20719TIP3 H123666 1.194 8.110 8.772 0.2433 0.6665 1.6951 20719TIP3 H223667 1.068 8.193 8.775 -0.1145 0.1653 0.7685 20720TIP3 OH223668 0.379 11.681 9.292 0.4500 -0.3588 0.2046 20720TIP3 H123669 0.396 11.612 9.227 -0.7440 -0.3658 -0.1249 20720TIP3 H223670 0.327 11.638 9.360 1.5893 -0.3169 1.1260 20721TIP3 OH223671 0.523 3.549 1.244 -0.7023 0.3795 0.3927 20721TIP3 H123672 0.541 3.498 1.323 0.7798 -0.5247 -0.4792 20721TIP3 H223673 0.510 3.483 1.175 0.7551 1.1278 -0.6665 20722TIP3 OH223674 11.702 6.244 8.440 0.2501 0.5989 0.6221 20722TIP3 H123675 11.653 6.272 8.516 -0.6674 1.5077 -0.2693 20722TIP3 H223676 11.735 6.325 8.401 0.2188 0.1964 -0.2666 20723TIP3 OH223677 5.415 10.605 2.717 -0.0201 0.3007 1.0070 20723TIP3 H123678 5.389 10.588 2.808 -2.8615 -2.1945 -0.0958 20723TIP3 H223679 5.334 10.634 2.674 1.1868 1.1631 -0.8278 20724TIP3 OH223680 8.320 2.655 9.297 -0.3715 0.6906 0.0813 20724TIP3 H123681 8.238 2.688 9.333 -1.0968 1.7275 -2.2955 20724TIP3 H223682 8.337 2.575 9.347 -2.2195 1.0447 1.4040 20725TIP3 OH223683 7.643 6.605 3.534 -0.0998 0.0088 0.0889 20725TIP3 H123684 7.668 6.526 3.582 -0.1512 0.4512 0.8647 20725TIP3 H223685 7.567 6.579 3.482 -0.1744 -0.4267 0.4102 20726TIP3 OH223686 6.903 7.895 7.979 0.0989 0.2314 -0.1664 20726TIP3 H123687 6.879 7.904 8.072 0.2270 0.5792 -0.1636 20726TIP3 H223688 6.851 7.962 7.935 -0.8064 -0.6659 -0.5071 20727TIP3 OH223689 1.285 0.957 9.851 0.3429 -0.1505 -0.0155 20727TIP3 H123690 1.201 0.956 9.897 -0.4153 -1.5047 -1.3348 20727TIP3 H223691 1.314 1.048 9.855 1.1444 -0.3946 4.4582 20728TIP3 OH223692 3.215 10.496 9.171 -0.3730 -0.1228 0.3678 20728TIP3 H123693 3.259 10.503 9.086 -0.8189 -1.2776 0.0179 20728TIP3 H223694 3.278 10.533 9.233 -0.7119 2.3250 -0.6265 20729TIP3 OH223695 4.513 11.447 0.127 -0.4068 -0.1052 0.0965 20729TIP3 H123696 4.542 11.359 0.104 1.4369 0.4115 0.3526 20729TIP3 H223697 4.529 11.499 0.048 -0.3785 0.2589 0.3408 20730TIP3 OH223698 10.682 3.487 1.455 0.2056 -0.4122 0.1225 20730TIP3 H123699 10.777 3.488 1.450 0.2098 -2.4388 -1.6394 20730TIP3 H223700 10.660 3.560 1.514 2.7267 1.2014 -0.7722 20731TIP3 OH223701 7.184 9.462 0.339 0.0907 -0.3846 -0.0999 20731TIP3 H123702 7.147 9.393 0.284 0.9068 -0.3312 -0.7290 20731TIP3 H223703 7.224 9.523 0.278 -0.1234 0.3607 0.4824 20732TIP3 OH223704 3.333 8.767 8.475 0.1973 0.6921 0.2458 20732TIP3 H123705 3.335 8.858 8.446 0.5890 0.4780 -0.4222 20732TIP3 H223706 3.371 8.770 8.563 -2.1161 1.5161 1.2821 20733TIP3 OH223707 2.129 1.527 7.979 0.4980 0.0963 -0.2325 20733TIP3 H123708 2.036 1.505 7.987 0.4811 -0.7829 -2.3268 20733TIP3 H223709 2.173 1.443 7.972 1.4536 0.5181 0.5536 20734TIP3 OH223710 11.627 4.350 1.192 -0.5241 0.6585 0.4547 20734TIP3 H123711 11.603 4.442 1.206 -1.3043 0.6068 -0.4886 20734TIP3 H223712 11.712 4.341 1.237 1.6890 2.9504 -2.7880 20735TIP3 OH223713 2.368 0.194 1.851 0.2184 0.3670 -0.3545 20735TIP3 H123714 2.297 0.130 1.849 1.2663 -0.8442 0.0244 20735TIP3 H223715 2.447 0.143 1.836 1.0825 1.6119 -0.2252 20736TIP3 OH223716 4.766 12.070 10.469 -0.4697 0.2166 -0.3689 20736TIP3 H123717 4.820 12.149 10.462 -1.4102 1.0609 1.3693 20736TIP3 H223718 4.683 12.094 10.429 -0.5974 -0.0467 -0.2623 20737TIP3 OH223719 9.618 5.091 0.604 0.4553 -0.1711 0.2740 20737TIP3 H123720 9.691 5.153 0.592 -0.7099 0.7610 -3.7187 20737TIP3 H223721 9.543 5.147 0.624 -0.5081 -0.1106 -2.8982 20738TIP3 OH223722 2.306 3.180 10.114 0.0822 0.0720 -0.0934 20738TIP3 H123723 2.246 3.114 10.147 -1.0699 0.9313 -0.4027 20738TIP3 H223724 2.297 3.254 10.174 1.4646 -0.0849 0.3374 20739TIP3 OH223725 6.799 4.928 9.026 -0.5175 -0.2155 -0.5317 20739TIP3 H123726 6.860 4.916 8.953 -1.0425 -0.5134 -0.9322 20739TIP3 H223727 6.731 4.985 8.990 -0.4149 0.2211 -0.0477 20740TIP3 OH223728 10.111 9.074 8.227 -0.4264 0.2435 0.1161 20740TIP3 H123729 10.185 9.052 8.283 0.7928 1.4038 -0.9704 20740TIP3 H223730 10.077 9.155 8.263 0.2674 0.9131 -0.7085 20741TIP3 OH223731 9.418 2.951 2.946 -0.2643 -0.1721 -0.0116 20741TIP3 H123732 9.340 2.973 2.896 -0.2754 0.2005 0.1591 20741TIP3 H223733 9.454 3.037 2.971 1.4114 -0.2399 -1.9325 20742TIP3 OH223734 0.360 0.300 9.753 0.3809 -0.3093 -0.2201 20742TIP3 H123735 0.453 0.306 9.731 1.2169 -1.0825 2.6623 20742TIP3 H223736 0.321 0.253 9.679 2.6999 -1.8413 -0.5804 20743TIP3 OH223737 1.013 5.357 1.821 0.2770 -0.0088 0.3894 20743TIP3 H123738 0.936 5.382 1.872 0.5796 0.0798 0.8089 20743TIP3 H223739 1.069 5.310 1.883 0.9918 0.7556 0.3552 20744TIP3 OH223740 9.910 4.658 3.091 -0.1923 0.5318 -0.7287 20744TIP3 H123741 9.860 4.642 3.011 0.7808 -1.1971 -1.0396 20744TIP3 H223742 9.992 4.610 3.078 0.6513 1.5019 0.6679 20745TIP3 OH223743 3.894 4.151 9.813 -0.1625 0.3273 -0.4541 20745TIP3 H123744 3.948 4.072 9.822 -0.2045 0.2506 -0.8671 20745TIP3 H223745 3.833 4.131 9.742 -1.6327 -0.0897 0.8687 20746TIP3 OH223746 0.056 8.411 0.129 0.2968 0.2882 0.4951 20746TIP3 H123747 0.133 8.406 0.072 0.1832 0.4393 0.3236 20746TIP3 H223748 0.070 8.344 0.196 -0.6977 -1.6220 -1.0887 20747TIP3 OH223749 0.711 4.858 0.696 -0.1590 0.2135 -0.4277 20747TIP3 H123750 0.707 4.912 0.618 -1.3276 -0.2582 -0.7263 20747TIP3 H223751 0.619 4.840 0.718 0.1727 -1.0197 0.0865 20748TIP3 OH223752 2.570 10.366 10.177 -0.4687 0.4975 -0.1376 20748TIP3 H123753 2.485 10.336 10.211 -0.0091 -0.3914 0.2468 20748TIP3 H223754 2.547 10.416 10.098 -1.3342 0.0748 -0.1683 20749TIP3 OH223755 7.874 6.094 2.328 0.1100 -0.8903 -0.2810 20749TIP3 H123756 7.786 6.076 2.361 -1.3112 0.6290 -2.8656 20749TIP3 H223757 7.917 6.142 2.399 -2.8257 2.4212 -0.4737 20750TIP3 OH223758 11.424 7.029 6.586 0.0834 -0.4927 0.4257 20750TIP3 H123759 11.348 6.987 6.627 -1.3053 0.5907 -0.9273 20750TIP3 H223760 11.432 6.987 6.501 -0.1762 0.6590 -0.1914 20751TIP3 OH223761 2.518 4.914 9.312 -0.2675 0.7771 0.6896 20751TIP3 H123762 2.576 4.851 9.271 -2.3776 -2.6419 2.4710 20751TIP3 H223763 2.563 4.939 9.393 1.0989 2.7008 -0.5513 20752TIP3 OH223764 10.036 10.326 0.191 0.8482 -1.2706 -0.3316 20752TIP3 H123765 10.057 10.314 0.284 -1.5471 -3.2120 0.0491 20752TIP3 H223766 10.122 10.335 0.149 2.0216 -0.5224 1.9940 20753TIP3 OH223767 11.491 7.334 8.305 0.3738 -0.6513 -0.8232 20753TIP3 H123768 11.519 7.343 8.214 -1.1505 -0.1346 -1.2832 20753TIP3 H223769 11.437 7.255 8.305 0.0642 -0.4401 -0.4493 20754TIP3 OH223770 9.178 4.614 0.716 0.3266 0.1125 -0.2619 20754TIP3 H123771 9.224 4.633 0.797 -0.2736 -1.3859 0.4613 20754TIP3 H223772 9.247 4.597 0.652 0.7925 0.0619 0.2536 20755TIP3 OH223773 6.707 11.018 10.925 0.4525 0.2957 -0.5008 20755TIP3 H123774 6.634 10.959 10.945 -0.4257 2.0924 2.2503 20755TIP3 H223775 6.770 11.001 10.995 1.2027 0.9898 -1.0037 20756TIP3 OH223776 0.718 1.175 2.439 0.3040 0.0233 0.5773 20756TIP3 H123777 0.654 1.135 2.381 -2.0817 -0.0045 2.9859 20756TIP3 H223778 0.799 1.180 2.388 -0.8882 -2.4045 -1.7492 20757TIP3 OH223779 0.632 2.792 8.463 -0.4197 -0.2396 0.0976 20757TIP3 H123780 0.662 2.878 8.491 -0.9669 -1.0899 3.9421 20757TIP3 H223781 0.542 2.807 8.432 0.0279 0.7474 -0.7699 20758TIP3 OH223782 2.559 3.780 1.752 -0.0876 0.0616 0.0216 20758TIP3 H123783 2.581 3.813 1.839 2.0248 -1.7706 0.2793 20758TIP3 H223784 2.464 3.791 1.745 -0.5215 -0.7750 3.0447 20759TIP3 OH223785 5.974 8.717 8.922 0.3911 -0.0734 -0.2186 20759TIP3 H123786 6.005 8.646 8.865 -1.8226 -2.5452 1.4254 20759TIP3 H223787 6.041 8.723 8.990 -0.0004 -1.6138 0.3601 20760TIP3 OH223788 10.743 6.518 2.699 0.8005 0.0706 0.7254 20760TIP3 H123789 10.681 6.573 2.650 2.4059 1.1004 -0.2461 20760TIP3 H223790 10.718 6.429 2.677 0.5431 0.4836 -0.8461 20761TIP3 OH223791 1.766 10.007 9.593 -0.6658 0.0778 0.6256 20761TIP3 H123792 1.847 9.992 9.545 -0.0121 1.2926 1.3026 20761TIP3 H223793 1.700 10.020 9.525 -0.6777 -2.5835 0.0460 20762TIP3 OH223794 6.894 2.020 0.317 0.4394 0.3971 -0.0782 20762TIP3 H123795 6.886 2.110 0.287 -1.5209 -0.0456 -1.0781 20762TIP3 H223796 6.829 1.972 0.266 1.4571 -1.6050 0.4019 20763TIP3 OH223797 7.734 6.186 9.479 0.1619 -0.1056 0.0925 20763TIP3 H123798 7.822 6.155 9.499 0.2284 -1.5274 -2.0621 20763TIP3 H223799 7.748 6.262 9.423 -0.0069 0.8104 1.2708 20764TIP3 OH223800 3.940 5.775 0.372 0.3008 0.4575 0.2973 20764TIP3 H123801 3.980 5.860 0.394 2.8738 -0.8616 1.1440 20764TIP3 H223802 3.969 5.758 0.282 0.0939 0.3195 0.2577 20765TIP3 OH223803 3.420 8.874 9.700 0.2349 -0.6447 -0.4027 20765TIP3 H123804 3.423 8.877 9.795 -0.0354 0.9284 -0.4191 20765TIP3 H223805 3.338 8.919 9.677 0.5970 -0.4570 -1.3781 20766TIP3 OH223806 3.593 12.150 9.136 -0.4132 -0.3609 -0.4699 20766TIP3 H123807 3.538 12.105 9.200 2.3600 0.6434 2.9149 20766TIP3 H223808 3.650 12.082 9.101 -0.4795 -0.5512 -0.2093 20767TIP3 OH223809 0.432 6.787 9.736 -0.2488 -0.0139 -0.4374 20767TIP3 H123810 0.357 6.731 9.751 -0.3967 -0.0857 -1.3401 20767TIP3 H223811 0.425 6.812 9.643 1.0575 -0.3525 -0.6548 20768TIP3 OH223812 8.151 6.019 7.291 -0.1919 -0.3701 -0.1637 20768TIP3 H123813 8.135 5.999 7.199 -0.1970 -0.1587 -0.2105 20768TIP3 H223814 8.095 6.094 7.309 -0.3285 -0.5286 0.0635 20769TIP3 OH223815 9.353 6.462 1.826 -0.0004 0.8690 0.3497 20769TIP3 H123816 9.317 6.546 1.798 1.9665 1.9587 0.8723 20769TIP3 H223817 9.395 6.427 1.747 -1.1787 0.1215 0.0213 20770TIP3 OH223818 5.051 9.678 7.551 -0.3349 -0.8301 0.1466 20770TIP3 H123819 5.114 9.736 7.594 1.1782 -2.0003 -0.4056 20770TIP3 H223820 5.050 9.708 7.460 -0.4876 -0.8720 0.1352 20771TIP3 OH223821 2.922 2.655 0.657 -0.4558 0.3275 0.0753 20771TIP3 H123822 2.971 2.735 0.676 1.4916 -0.6072 -0.7731 20771TIP3 H223823 2.899 2.620 0.743 0.1680 0.9116 0.4866 20772TIP3 OH223824 0.516 0.178 9.991 -0.1460 0.1429 0.1245 20772TIP3 H123825 0.438 0.144 10.036 0.8088 -0.6665 1.2128 20772TIP3 H223826 0.488 0.189 9.900 -1.3092 -0.8812 0.3284 20773TIP3 OH223827 8.073 6.715 1.331 0.3222 -0.0506 -0.1608 20773TIP3 H123828 8.062 6.709 1.236 2.0058 0.4936 -0.4077 20773TIP3 H223829 8.166 6.728 1.345 0.0993 0.0061 1.5795 20774TIP3 OH223830 0.177 9.903 1.718 -0.0818 -0.7884 0.2208 20774TIP3 H123831 0.113 9.970 1.696 -0.1539 -0.3879 1.5359 20774TIP3 H223832 0.132 9.848 1.783 0.9498 -0.3982 1.2896 20775TIP3 OH223833 9.828 11.791 2.539 -0.0997 0.2189 1.0317 20775TIP3 H123834 9.854 11.732 2.468 -1.4097 0.5306 0.2636 20775TIP3 H223835 9.864 11.876 2.514 -0.0640 0.2054 1.0369 20776TIP3 OH223836 10.054 11.736 2.852 0.8495 0.2662 0.3674 20776TIP3 H123837 10.020 11.651 2.878 0.1923 0.1230 -0.8939 20776TIP3 H223838 10.148 11.724 2.846 0.5699 -1.3085 -2.8205 20777TIP3 OH223839 10.966 6.438 7.933 -0.6470 -0.0128 0.2959 20777TIP3 H123840 10.995 6.508 7.991 0.9164 -0.6388 0.3132 20777TIP3 H223841 11.025 6.443 7.858 -1.8048 -0.0528 -0.6638 20778TIP3 OH223842 5.005 4.539 9.440 0.5572 0.0272 -0.3318 20778TIP3 H123843 5.083 4.594 9.447 0.3658 0.3442 -0.6402 20778TIP3 H223844 5.003 4.512 9.348 1.3160 -1.5073 0.0641 20779TIP3 OH223845 11.593 10.254 10.021 -0.4577 0.3456 0.5237 20779TIP3 H123846 11.652 10.289 10.088 0.5092 1.8792 -1.0421 20779TIP3 H223847 11.650 10.235 9.947 -1.3587 -2.2614 0.4175 20780TIP3 OH223848 3.898 4.374 10.635 0.4278 -0.3955 -0.2601 20780TIP3 H123849 3.841 4.296 10.633 -2.7106 1.7029 0.1150 20780TIP3 H223850 3.914 4.395 10.543 -2.0004 0.6058 -0.5359 20781TIP3 OH223851 1.941 0.778 9.807 -0.4187 -0.2578 -0.6389 20781TIP3 H123852 1.875 0.709 9.804 -1.5117 0.7427 -0.5475 20781TIP3 H223853 1.985 0.766 9.891 -0.7078 -0.7487 -0.5573 20782TIP3 OH223854 5.266 3.994 0.853 0.0278 0.2849 -1.0489 20782TIP3 H123855 5.311 4.053 0.913 -0.3628 1.4336 -1.8520 20782TIP3 H223856 5.265 4.040 0.769 -0.9398 -0.5488 -1.5257 20783TIP3 OH223857 10.958 1.398 1.901 -0.3173 -0.2414 0.0534 20783TIP3 H123858 10.980 1.388 1.994 -1.4701 -0.3113 0.3271 20783TIP3 H223859 10.902 1.475 1.898 -1.1450 -0.8514 -0.4392 20784TIP3 OH223860 4.906 5.930 9.495 0.2892 -0.0976 -0.1977 20784TIP3 H123861 4.872 5.842 9.486 1.5030 -0.8090 1.5337 20784TIP3 H223862 5.000 5.918 9.508 0.5299 1.4772 -0.2823 20785TIP3 OH223863 10.737 1.794 10.542 -0.3621 0.2471 0.0038 20785TIP3 H123864 10.669 1.831 10.486 0.1501 -0.0249 -0.8230 20785TIP3 H223865 10.751 1.860 10.609 -1.7449 0.1228 0.4555 20786TIP3 OH223866 9.262 3.857 9.462 -0.0446 -0.1083 0.0834 20786TIP3 H123867 9.233 3.914 9.534 0.2306 -1.0557 0.9668 20786TIP3 H223868 9.190 3.796 9.449 -1.8590 2.4060 -3.1679 20787TIP3 OH223869 7.369 4.939 10.816 -0.5828 0.5984 -0.3267 20787TIP3 H123870 7.410 4.859 10.783 -0.3136 1.4359 -2.1734 20787TIP3 H223871 7.345 4.988 10.737 -1.5359 1.9462 0.7441 20788TIP3 OH223872 9.926 5.410 2.229 -0.2461 -0.0956 -0.1902 20788TIP3 H123873 9.884 5.424 2.314 3.0198 0.2037 1.5345 20788TIP3 H223874 10.001 5.470 2.228 1.3524 -1.9451 -2.1285 20789TIP3 OH223875 11.921 6.842 2.192 -0.1073 -0.2271 -0.2084 20789TIP3 H123876 11.843 6.816 2.242 -0.3120 -1.1919 -1.0013 20789TIP3 H223877 11.986 6.775 2.214 -0.5026 -1.2378 -1.9486 20790TIP3 OH223878 6.311 6.006 1.450 -0.6059 -0.0206 0.3448 20790TIP3 H123879 6.362 5.997 1.370 1.8332 -1.6157 1.9173 20790TIP3 H223880 6.301 6.101 1.462 -4.4513 0.3744 -3.6369 20791TIP3 OH223881 6.679 0.691 0.062 0.0530 0.4984 0.4934 20791TIP3 H123882 6.708 0.688 0.153 -1.4893 1.8405 1.0916 20791TIP3 H223883 6.585 0.671 0.067 0.1996 -0.7252 -0.9842 20792TIP3 OH223884 10.555 10.987 10.283 0.1627 0.0006 -0.2871 20792TIP3 H123885 10.631 11.039 10.256 0.1695 -0.1266 -0.5162 20792TIP3 H223886 10.564 10.905 10.236 -0.6150 0.3438 -1.0646 20793TIP3 OH223887 3.438 8.239 9.227 -0.0238 0.2441 1.1139 20793TIP3 H123888 3.509 8.211 9.285 -0.6337 -0.2099 1.6459 20793TIP3 H223889 3.401 8.316 9.270 -0.6134 -0.2185 1.4350 20794TIP3 OH223890 11.215 3.216 1.107 -0.3679 -0.1230 1.0406 20794TIP3 H123891 11.170 3.148 1.157 -0.4368 -0.0538 1.0718 20794TIP3 H223892 11.149 3.251 1.048 -0.1764 -0.5030 0.5886 20795TIP3 OH223893 10.645 4.156 3.403 -0.2285 0.1727 0.4350 20795TIP3 H123894 10.671 4.132 3.492 -1.1155 -0.6924 0.4829 20795TIP3 H223895 10.587 4.085 3.375 -0.2756 0.6295 -0.6919 20796TIP3 OH223896 0.419 5.493 3.597 0.1175 -1.0102 0.2891 20796TIP3 H123897 0.490 5.555 3.580 -0.0369 -1.3805 -1.9310 20796TIP3 H223898 0.361 5.540 3.657 0.9892 0.2366 0.2018 20797TIP3 OH223899 5.346 5.314 10.499 -0.6555 0.3349 -0.4266 20797TIP3 H123900 5.288 5.377 10.542 -1.3697 0.5601 -1.6516 20797TIP3 H223901 5.318 5.229 10.533 -0.6310 0.5612 0.1767 20798TIP3 OH223902 1.657 8.662 3.242 0.1639 -0.2447 0.2551 20798TIP3 H123903 1.574 8.613 3.246 0.6612 -1.2589 -0.9672 20798TIP3 H223904 1.631 8.754 3.243 -0.9729 -0.5474 -0.0677 20799TIP3 OH223905 4.198 10.821 10.999 -0.4106 0.3831 -0.1842 20799TIP3 H123906 4.273 10.868 10.961 -0.7863 0.1963 -1.1788 20799TIP3 H223907 4.143 10.799 10.924 -1.3030 0.2236 0.5057 20800TIP3 OH223908 11.085 11.190 10.410 -0.3168 0.4495 0.0820 20800TIP3 H123909 11.086 11.270 10.357 -0.1111 0.3691 -0.0418 20800TIP3 H223910 11.009 11.199 10.467 -0.5215 0.5588 -0.2018 20801TIP3 OH223911 9.758 6.749 3.397 -0.4416 0.5998 0.1003 20801TIP3 H123912 9.775 6.656 3.412 2.7079 0.7964 -1.2560 20801TIP3 H223913 9.753 6.788 3.484 -0.7454 -0.6914 0.6707 20802TIP3 OH223914 9.027 5.932 7.500 -0.2633 0.5289 -0.0360 20802TIP3 H123915 9.081 6.007 7.476 0.8643 -0.0054 0.7559 20802TIP3 H223916 9.052 5.864 7.437 0.5634 0.0438 0.7946 20803TIP3 OH223917 11.610 6.579 8.211 -0.0016 -0.3056 -0.0170 20803TIP3 H123918 11.692 6.538 8.237 -0.5329 -1.1036 0.4668 20803TIP3 H223919 11.590 6.542 8.125 0.2281 0.0155 -0.2087 20804TIP3 OH223920 11.786 2.625 9.666 -0.1268 -0.5274 -0.1922 20804TIP3 H123921 11.713 2.600 9.610 0.1917 -0.5936 -0.5801 20804TIP3 H223922 11.863 2.591 9.622 0.4935 2.2766 -1.5054 20805TIP3 OH223923 2.940 2.131 1.810 -0.4643 0.1793 -0.3221 20805TIP3 H123924 2.852 2.162 1.787 -1.2093 -0.6084 1.3026 20805TIP3 H223925 2.964 2.183 1.887 -0.0556 -0.4885 0.0053 20806TIP3 OH223926 0.888 7.168 1.781 -0.1216 -0.1024 -0.6985 20806TIP3 H123927 0.906 7.260 1.798 -1.9776 1.0905 -4.1800 20806TIP3 H223928 0.857 7.134 1.864 1.6393 2.0710 0.9725 20807TIP3 OH223929 6.575 5.189 7.395 -0.6360 0.1295 -0.3363 20807TIP3 H123930 6.590 5.095 7.392 -0.1680 0.1850 0.1621 20807TIP3 H223931 6.652 5.224 7.439 -0.3234 0.8527 -1.4174 20808TIP3 OH223932 10.923 8.547 2.489 0.0500 0.0796 0.1835 20808TIP3 H123933 10.856 8.556 2.557 -1.0436 -0.8483 -0.7282 20808TIP3 H223934 10.874 8.543 2.407 1.3406 1.1299 -0.6808 20809TIP3 OH223935 4.453 4.171 9.342 0.0704 -0.6780 0.3225 20809TIP3 H123936 4.511 4.225 9.396 0.7141 0.7319 -1.7015 20809TIP3 H223937 4.490 4.083 9.349 1.2329 -0.1763 0.6795 20810TIP3 OH223938 11.890 6.059 9.159 0.7296 0.0650 -0.0137 20810TIP3 H123939 11.859 6.147 9.139 1.4514 -0.2350 -2.8631 20810TIP3 H223940 11.910 6.061 9.253 -2.4814 1.8820 0.7812 20811TIP3 OH223941 10.551 11.175 9.853 0.3140 -0.0907 -0.0578 20811TIP3 H123942 10.525 11.194 9.943 0.7669 0.8050 -0.1031 20811TIP3 H223943 10.525 11.253 9.803 -1.1347 -1.1124 -0.9637 20812TIP3 OH223944 10.673 7.995 2.889 -0.2429 0.0445 -0.2246 20812TIP3 H123945 10.608 8.062 2.868 -0.3205 -0.4170 -1.5185 20812TIP3 H223946 10.743 8.043 2.934 -1.7591 0.4342 1.8512 20813TIP3 OH223947 5.193 0.499 9.777 0.1053 -0.1101 0.0035 20813TIP3 H123948 5.238 0.418 9.754 0.5641 0.3331 -0.7022 20813TIP3 H223949 5.100 0.479 9.764 0.1189 -0.8740 0.9706 20814TIP3 OH223950 9.942 8.836 10.954 -0.4986 0.0450 -0.3963 20814TIP3 H123951 10.034 8.842 10.981 -0.7099 -0.5447 0.5055 20814TIP3 H223952 9.915 8.749 10.983 -1.4469 0.3695 -0.2971 20815TIP3 OH223953 6.318 9.328 8.190 0.4223 0.8109 0.3972 20815TIP3 H123954 6.300 9.361 8.102 3.6978 0.4938 -0.5329 20815TIP3 H223955 6.252 9.261 8.205 -0.9346 1.6923 -1.3069 20816TIP3 OH223956 2.336 11.051 1.577 -0.2417 -0.1838 -0.0025 20816TIP3 H123957 2.264 11.057 1.514 0.8757 0.0245 -1.3142 20816TIP3 H223958 2.415 11.068 1.524 0.7641 -0.3900 1.3915 20817TIP3 OH223959 6.587 1.994 0.309 0.3712 -0.5344 0.3872 20817TIP3 H123960 6.497 1.961 0.301 -0.9085 2.3807 1.4203 20817TIP3 H223961 6.614 1.970 0.397 -1.4823 2.8405 2.0832 20818TIP3 OH223962 7.499 5.830 7.360 -0.1840 -0.1526 -0.3486 20818TIP3 H123963 7.435 5.806 7.293 -0.8016 -0.0411 0.1867 20818TIP3 H223964 7.472 5.917 7.389 -1.8898 -1.4113 2.2656 20819TIP3 OH223965 8.495 0.820 0.020 -0.0164 0.3637 0.3378 20819TIP3 H123966 8.426 0.846 11.027 1.6465 2.1119 -0.8955 20819TIP3 H223967 8.453 0.824 0.106 -1.5618 0.9732 -0.4118 20820TIP3 OH223968 1.787 5.628 1.006 -0.1102 0.1932 -0.4261 20820TIP3 H123969 1.694 5.646 0.992 -0.6197 -0.7118 1.4242 20820TIP3 H223970 1.823 5.714 1.029 -1.1298 0.1422 1.6644 20821TIP3 OH223971 9.964 6.785 7.687 -0.1824 -0.5597 -0.0541 20821TIP3 H123972 9.881 6.773 7.642 -0.5828 0.0999 0.4897 20821TIP3 H223973 10.004 6.861 7.645 -0.7341 0.3008 0.9285 20822TIP3 OH223974 0.931 10.422 8.647 -0.2685 0.3380 -0.8206 20822TIP3 H123975 1.023 10.396 8.652 -0.7638 -1.3953 0.0947 20822TIP3 H223976 0.911 10.422 8.553 0.4762 -0.0165 -0.9865 20823TIP3 OH223977 5.697 5.904 8.743 0.0374 -0.0240 0.6237 20823TIP3 H123978 5.733 5.986 8.777 -0.6905 -0.2882 2.0990 20823TIP3 H223979 5.605 5.906 8.768 -0.1437 -1.0045 0.1001 20824TIP3 OH223980 11.661 1.972 0.524 0.0907 -0.1907 -0.0651 20824TIP3 H123981 11.695 1.887 0.495 -0.7121 -0.5285 -0.0459 20824TIP3 H223982 11.707 1.989 0.606 -1.4244 -1.7381 1.1671 20825TIP3 OH223983 5.906 7.814 8.304 -0.2674 -0.1098 0.3493 20825TIP3 H123984 5.828 7.815 8.358 1.5285 0.2082 3.1227 20825TIP3 H223985 5.906 7.899 8.260 -0.9276 0.3275 1.1794 20826TIP3 OH223986 6.913 6.165 8.328 0.2499 -0.1393 0.5048 20826TIP3 H123987 6.890 6.170 8.235 -0.2790 1.7466 0.7030 20826TIP3 H223988 7.005 6.139 8.329 -0.2587 -2.1761 -0.4588 20827TIP3 OH223989 10.135 5.597 2.822 0.1196 -0.2556 -0.4652 20827TIP3 H123990 10.125 5.558 2.735 -1.3163 1.2674 -1.0417 20827TIP3 H223991 10.205 5.661 2.813 0.0799 -0.2108 -0.4557 20828TIP3 OH223992 10.705 10.677 2.730 -0.0497 -0.1207 0.1309 20828TIP3 H123993 10.639 10.615 2.761 -0.6542 0.7537 0.6270 20828TIP3 H223994 10.788 10.642 2.762 -0.3932 -0.6160 0.4943 20829TIP3 OH223995 3.708 4.643 0.926 0.3477 -0.1152 -0.1458 20829TIP3 H123996 3.654 4.582 0.975 0.2976 -0.2729 -0.3928 20829TIP3 H223997 3.798 4.625 0.955 0.4227 -0.9069 -0.8507 20830TIP3 OH223998 6.345 2.610 10.231 -0.0828 -0.4539 0.3314 20830TIP3 H123999 6.269 2.584 10.179 -0.2865 -1.9313 1.3057 20830TIP3 H224000 6.339 2.557 10.310 2.0327 -0.7009 0.3751 20831TIP3 OH224001 9.646 4.045 3.835 -0.2623 -0.8556 0.6588 20831TIP3 H124002 9.611 4.054 3.923 0.4935 2.0178 0.7668 20831TIP3 H224003 9.683 3.956 3.832 0.6430 -0.6701 3.6214 20832TIP3 OH224004 11.526 3.967 8.288 -0.0241 0.2606 0.1114 20832TIP3 H124005 11.526 3.872 8.304 0.0939 0.4223 1.1730 20832TIP3 H224006 11.515 3.976 8.193 1.2498 -0.8482 -0.1811 20833TIP3 OH224007 5.211 9.881 9.109 -0.0537 0.0841 0.1265 20833TIP3 H124008 5.188 9.809 9.051 1.6499 -0.1576 -0.2923 20833TIP3 H224009 5.129 9.902 9.155 -1.0620 -0.7314 -1.2318 20834TIP3 OH224010 7.338 11.715 2.529 -0.0665 0.3423 0.2195 20834TIP3 H124011 7.339 11.724 2.624 -1.8822 0.4915 0.2612 20834TIP3 H224012 7.305 11.627 2.513 1.7742 -0.2979 -0.2962 20835TIP3 OH224013 12.142 8.209 1.943 -0.3920 -0.2113 0.2780 20835TIP3 H124014 12.099 8.231 2.026 -3.1331 0.0833 -1.1085 20835TIP3 H224015 0.030 8.285 1.925 0.3337 -0.3218 1.8394 20836TIP3 OH224016 8.253 3.615 10.201 0.6955 0.3901 -0.3790 20836TIP3 H124017 8.220 3.668 10.273 1.3074 2.3910 -1.4843 20836TIP3 H224018 8.260 3.676 10.128 0.1854 -1.5285 -2.1417 20837TIP3 OH224019 9.416 5.396 8.108 0.0832 -0.3855 -0.1835 20837TIP3 H124020 9.325 5.423 8.117 -0.4322 -1.2535 -2.0975 20837TIP3 H224021 9.454 5.407 8.195 -1.4634 1.3278 0.3305 20838TIP3 OH224022 2.506 8.326 1.665 -0.8827 0.3356 0.4857 20838TIP3 H124023 2.473 8.406 1.704 2.0276 2.0729 -0.3369 20838TIP3 H224024 2.503 8.341 1.571 0.3680 -0.1811 0.3367 20839TIP3 OH224025 3.166 3.330 9.740 -0.2986 0.2878 -0.1562 20839TIP3 H124026 3.208 3.247 9.762 1.3780 1.1464 0.0230 20839TIP3 H224027 3.086 3.305 9.694 1.3021 -1.4404 -2.2138 20840TIP3 OH224028 9.165 9.498 2.096 -0.3149 0.2157 -0.1438 20840TIP3 H124029 9.258 9.484 2.081 -0.1510 1.5160 -0.4577 20840TIP3 H224030 9.129 9.409 2.106 1.0349 -0.2825 0.5671 20841TIP3 OH224031 9.731 1.474 6.992 0.0246 -0.3199 -0.0421 20841TIP3 H124032 9.658 1.425 7.028 -2.0447 1.9954 -0.8038 20841TIP3 H224033 9.690 1.540 6.935 2.6866 1.2262 -0.3390 20842TIP3 OH224034 11.647 11.823 10.609 0.1961 -0.2090 0.0699 20842TIP3 H124035 11.577 11.799 10.549 0.3387 -0.4631 0.0048 20842TIP3 H224036 11.698 11.888 10.562 -0.3010 0.3731 0.3191 20843TIP3 OH224037 9.418 10.819 0.093 -0.1843 -0.0878 -0.1756 20843TIP3 H124038 9.433 10.806 11.067 3.3080 -1.8972 0.4800 20843TIP3 H224039 9.489 10.877 0.121 -0.1183 -0.9571 1.6140 20844TIP3 OH224040 4.104 8.316 8.521 -0.6421 -0.1258 -0.5077 20844TIP3 H124041 4.100 8.307 8.425 0.0405 -1.8532 -0.4113 20844TIP3 H224042 4.086 8.408 8.537 0.7916 0.5592 -2.4239 20845TIP3 OH224043 9.289 0.301 9.740 -0.1274 0.1382 -0.3066 20845TIP3 H124044 9.273 0.381 9.689 1.9580 1.3484 0.7896 20845TIP3 H224045 9.265 0.230 9.681 0.4686 1.5289 -2.3355 20846TIP3 OH224046 4.475 5.902 0.764 0.0201 -0.5684 0.4264 20846TIP3 H124047 4.506 5.934 0.849 -0.5036 0.4800 0.2399 20846TIP3 H224048 4.379 5.903 0.772 -0.0243 -2.1320 0.4086 20847TIP3 OH224049 5.746 6.957 1.215 -0.5928 -0.0613 -0.2838 20847TIP3 H124050 5.729 6.941 1.122 -2.8037 0.4072 0.0011 20847TIP3 H224051 5.705 7.041 1.233 -0.2812 -0.1982 1.1644 20848TIP3 OH224052 9.361 8.158 8.840 0.3177 0.2326 -0.2699 20848TIP3 H124053 9.437 8.197 8.797 -0.2546 0.3041 -1.2324 20848TIP3 H224054 9.351 8.209 8.921 2.1861 -0.7436 0.6711 20849TIP3 OH224055 8.660 12.056 2.890 -0.1420 -0.3494 0.4960 20849TIP3 H124056 8.653 12.096 2.804 -1.4356 -1.6015 -0.0150 20849TIP3 H224057 8.751 12.027 2.897 -0.2627 -1.1079 -0.8607 20850TIP3 OH224058 9.192 4.913 8.276 -0.0449 -0.3080 0.1822 20850TIP3 H124059 9.237 4.837 8.239 0.2514 0.3715 -0.8966 20850TIP3 H224060 9.260 4.980 8.284 -1.2980 2.0735 -5.0733 20851TIP3 OH224061 1.610 11.866 8.183 0.6238 0.1131 -0.4358 20851TIP3 H124062 1.564 11.907 8.110 1.5452 0.2537 -0.9469 20851TIP3 H224063 1.677 11.812 8.142 0.4286 -0.7097 0.2788 20852TIP3 OH224064 9.735 2.431 2.346 0.2419 -0.1099 0.5546 20852TIP3 H124065 9.657 2.388 2.382 -0.6586 1.8621 1.0992 20852TIP3 H224066 9.769 2.483 2.419 1.1527 0.2750 -0.1305 20853TIP3 OH224067 1.871 8.713 10.459 0.5252 -0.3172 -0.4909 20853TIP3 H124068 1.827 8.628 10.465 -2.3947 1.1073 0.1763 20853TIP3 H224069 1.807 8.770 10.417 1.9102 1.8675 0.1792 20854TIP3 OH224070 5.771 10.672 0.145 0.1456 -0.3127 0.1172 20854TIP3 H124071 5.835 10.742 0.138 -0.6487 0.3686 -0.5680 20854TIP3 H224072 5.703 10.694 0.081 0.5839 -2.4595 -1.2063 20855TIP3 OH224073 0.334 4.197 0.854 -0.0615 0.1784 0.1852 20855TIP3 H124074 0.417 4.231 0.818 0.3140 0.8262 1.6164 20855TIP3 H224075 0.350 4.103 0.864 -0.1361 -0.0080 -1.1780 20856TIP3 OH224076 5.641 10.467 2.735 -0.0159 -0.5888 -0.1537 20856TIP3 H124077 5.555 10.490 2.701 0.2782 -1.9242 -1.9233 20856TIP3 H224078 5.691 10.549 2.731 -0.8060 -0.1155 -0.4172 20857TIP3 OH224079 7.984 0.999 10.644 -0.1679 -0.4986 -0.5917 20857TIP3 H124080 7.998 0.953 10.727 1.0602 3.2861 1.5216 20857TIP3 H224081 8.041 0.953 10.582 -0.1150 -2.6561 0.9264 20858TIP3 OH224082 8.225 5.769 7.661 0.0679 -0.8482 0.0820 20858TIP3 H124083 8.270 5.765 7.577 0.2598 -0.2123 0.1492 20858TIP3 H224084 8.161 5.698 7.657 0.1512 -0.8945 -0.5559 20859TIP3 OH224085 10.976 4.602 8.166 0.3168 0.1683 -0.0511 20859TIP3 H124086 10.889 4.631 8.137 0.8110 1.9932 0.1540 20859TIP3 H224087 11.016 4.681 8.204 1.2904 -1.1187 1.7472 20860TIP3 OH224088 8.843 2.270 1.224 -0.2485 -0.1871 0.2842 20860TIP3 H124089 8.810 2.214 1.155 -0.0041 -0.0808 0.0819 20860TIP3 H224090 8.938 2.264 1.218 -0.2238 -0.0755 0.5263 20861TIP3 OH224091 3.944 4.744 4.282 0.6570 0.2731 -0.1156 20861TIP3 H124092 3.929 4.822 4.229 0.1429 -0.0441 -0.4472 20861TIP3 H224093 3.928 4.671 4.223 2.9248 -0.1336 -0.3288 20862TIP3 OH224094 7.480 10.432 1.290 -0.3293 0.6460 0.0267 20862TIP3 H124095 7.536 10.357 1.311 0.7961 0.7323 -2.3475 20862TIP3 H224096 7.450 10.415 1.200 -1.7731 2.0464 0.1996 20863TIP3 OH224097 12.057 4.562 2.114 0.3030 0.2571 0.0741 20863TIP3 H124098 12.012 4.619 2.175 0.6988 1.2355 -0.5226 20863TIP3 H224099 12.147 4.558 2.146 0.0542 -0.8445 0.6708 20864TIP3 OH224100 6.875 9.431 0.218 0.0890 0.1656 0.0726 20864TIP3 H124101 6.867 9.411 0.311 1.6289 0.6116 0.3314 20864TIP3 H224102 6.788 9.464 0.193 -0.0370 1.1291 1.6359 20865TIP3 OH224103 9.891 9.340 1.672 -0.3495 -0.8601 0.0317 20865TIP3 H124104 9.881 9.382 1.587 1.3505 0.2501 0.3282 20865TIP3 H224105 9.867 9.249 1.657 -0.5797 -0.5698 -1.5084 20866TIP3 OH224106 11.798 3.744 8.385 0.5879 0.1410 0.3581 20866TIP3 H124107 11.774 3.776 8.472 2.0083 -0.0355 0.8366 20866TIP3 H224108 11.771 3.652 8.384 -0.8210 0.5271 0.0332 20867TIP3 OH224109 6.354 0.334 0.346 -0.2820 0.6063 0.1824 20867TIP3 H124110 6.340 0.260 0.288 0.1995 -0.3183 1.2100 20867TIP3 H224111 6.425 0.384 0.305 -0.9769 0.8290 -0.7919 20868TIP3 OH224112 2.274 0.164 8.418 0.0429 -0.7086 -0.6780 20868TIP3 H124113 2.193 0.159 8.469 -0.0166 1.5068 -0.4725 20868TIP3 H224114 2.249 0.134 8.330 -1.1359 0.3922 -0.7440 20869TIP3 OH224115 8.381 3.844 0.607 -0.2905 -0.5350 0.3434 20869TIP3 H124116 8.460 3.895 0.626 -0.4614 -0.8497 2.0878 20869TIP3 H224117 8.314 3.883 0.662 -1.1240 -0.8476 -0.4404 20870TIP3 OH224118 8.849 8.789 6.913 0.1769 0.2749 -0.2459 20870TIP3 H124119 8.912 8.740 6.965 1.7732 1.1970 -1.2624 20870TIP3 H224120 8.885 8.790 6.824 -0.6122 1.8987 -0.5894 20871TIP3 OH224121 4.368 4.641 3.503 -0.8643 -0.4679 0.9770 20871TIP3 H124122 4.276 4.616 3.506 -1.4593 1.4817 4.1514 20871TIP3 H224123 4.399 4.629 3.593 1.1880 1.4433 0.6230 20872TIP3 OH224124 0.572 4.989 9.337 -0.0365 0.5272 -0.3783 20872TIP3 H124125 0.509 4.926 9.373 -0.1731 0.3449 -0.9264 20872TIP3 H224126 0.540 5.074 9.367 -0.6289 0.4460 -0.7678 20873TIP3 OH224127 10.457 3.015 3.709 0.1774 0.4991 -0.1110 20873TIP3 H124128 10.441 3.036 3.801 0.0121 -1.7858 0.4559 20873TIP3 H224129 10.529 3.072 3.683 1.8657 -0.4293 2.1711 20874TIP3 OH224130 5.923 1.514 2.353 0.0127 -0.1106 -0.4946 20874TIP3 H124131 5.986 1.444 2.337 0.4432 0.6323 -2.3015 20874TIP3 H224132 5.928 1.569 2.275 -1.4165 1.0953 0.2135 20875TIP3 OH224133 7.955 0.059 8.048 0.1334 0.1716 0.4234 20875TIP3 H124134 7.943 12.151 7.991 3.0863 -0.5703 0.6603 20875TIP3 H224135 7.936 0.025 8.136 -0.3197 0.2039 0.3404 20876TIP3 OH224136 6.544 2.960 2.290 0.4091 -0.3800 0.2930 20876TIP3 H124137 6.488 2.891 2.324 1.1554 -1.6012 -0.8860 20876TIP3 H224138 6.483 3.026 2.257 -0.3196 -0.9179 0.5319 20877TIP3 OH224139 6.366 7.579 1.207 0.1546 0.1851 0.1061 20877TIP3 H124140 6.447 7.576 1.155 1.2229 -3.0538 1.6995 20877TIP3 H224141 6.396 7.590 1.297 -1.3130 0.3111 0.5972 20878TIP3 OH224142 9.667 5.684 1.012 0.6827 -0.2280 -0.1127 20878TIP3 H124143 9.673 5.687 0.916 1.3019 0.1648 -0.0666 20878TIP3 H224144 9.756 5.667 1.041 0.6850 0.6836 0.4352 20879TIP3 OH224145 7.338 4.658 3.630 -0.3794 -0.3044 0.2343 20879TIP3 H124146 7.323 4.595 3.700 -0.9136 -0.4927 -0.0389 20879TIP3 H224147 7.376 4.607 3.559 1.1961 0.0916 0.7633 20880TIP3 OH224148 0.638 10.908 1.044 0.3572 0.5624 -0.8814 20880TIP3 H124149 0.564 10.849 1.058 1.3113 -0.2783 0.9893 20880TIP3 H224150 0.716 10.853 1.057 1.3521 1.3713 -2.9896 20881TIP3 OH224151 7.216 11.490 0.502 -0.0620 -0.3662 -0.1636 20881TIP3 H124152 7.309 11.467 0.509 0.3762 0.5407 -2.2448 20881TIP3 H224153 7.204 11.561 0.564 0.7368 -0.2059 -0.1778 20882TIP3 OH224154 5.720 6.362 1.586 -0.4529 -0.4210 -0.2787 20882TIP3 H124155 5.742 6.439 1.638 0.4831 -1.4991 0.9665 20882TIP3 H224156 5.632 6.337 1.615 -0.3154 -0.4651 0.0961 20883TIP3 OH224157 8.484 1.753 8.223 0.3001 0.3059 -0.0823 20883TIP3 H124158 8.534 1.797 8.154 -0.0296 -1.0618 -1.2403 20883TIP3 H224159 8.489 1.661 8.200 -1.8980 0.0377 0.3444 20884TIP3 OH224160 0.291 9.269 8.400 0.1649 0.2037 0.1250 20884TIP3 H124161 0.249 9.184 8.417 -1.6725 1.2791 1.3326 20884TIP3 H224162 0.322 9.297 8.486 0.9396 0.6853 -0.3004 20885TIP3 OH224163 3.190 4.243 0.742 -0.1249 -0.5243 0.2478 20885TIP3 H124164 3.216 4.325 0.784 0.2435 -0.1912 -0.5949 20885TIP3 H224165 3.095 4.245 0.742 -0.3008 1.9719 -3.4577 20886TIP3 OH224166 9.070 0.592 10.051 -0.4960 0.1042 -0.2547 20886TIP3 H124167 8.984 0.613 10.088 -0.2477 1.1947 -0.2687 20886TIP3 H224168 9.107 0.677 10.027 0.7090 -0.3363 0.0012 20887TIP3 OH224169 10.333 0.110 8.538 0.2626 0.7325 0.5954 20887TIP3 H124170 10.414 0.097 8.586 -0.0203 0.1817 0.9306 20887TIP3 H224171 10.356 0.097 8.446 0.5469 0.5814 0.6887 20888TIP3 OH224172 2.741 10.334 0.049 0.0766 -0.0140 -0.5738 20888TIP3 H124173 2.708 10.412 0.006 -0.7926 0.4931 0.9159 20888TIP3 H224174 2.752 10.270 11.047 -3.3023 0.0535 -1.3381 20889TIP3 OH224175 5.608 7.856 0.679 -0.4322 -0.1048 0.2096 20889TIP3 H124176 5.588 7.764 0.661 -2.7589 0.9160 -3.6728 20889TIP3 H224177 5.539 7.885 0.737 -0.2130 -0.5756 0.7107 20890TIP3 OH224178 4.586 8.565 7.505 0.1326 -0.0071 0.2808 20890TIP3 H124179 4.646 8.622 7.553 1.9527 -0.1048 -1.7420 20890TIP3 H224180 4.513 8.622 7.481 0.3274 0.6176 1.1375 20891TIP3 OH224181 6.648 10.936 0.527 0.0118 0.5409 0.4992 20891TIP3 H124182 6.724 10.959 0.582 -0.6223 -1.8160 2.5422 20891TIP3 H224183 6.578 10.994 0.558 0.2076 0.6561 0.7297 20892TIP3 OH224184 2.062 11.088 0.563 -0.4776 0.1667 0.4084 20892TIP3 H124185 2.144 11.067 0.517 -0.8123 -0.8670 0.2616 20892TIP3 H224186 2.020 11.154 0.508 0.7433 1.5060 1.0276 20893TIP3 OH224187 6.708 10.433 1.576 0.3145 0.0592 -0.3398 20893TIP3 H124188 6.707 10.340 1.553 -1.8854 -0.2083 0.5834 20893TIP3 H224189 6.790 10.446 1.623 -0.4351 -2.0082 1.6968 20894TIP3 OH224190 2.735 8.495 10.474 1.1354 0.4273 0.3920 20894TIP3 H124191 2.669 8.439 10.434 1.1738 0.9101 -0.3827 20894TIP3 H224192 2.685 8.561 10.521 1.0260 1.1969 -0.7579 20895TIP3 OH224193 10.756 4.299 0.560 0.3720 -0.0979 0.2386 20895TIP3 H124194 10.807 4.251 0.495 0.8352 -0.4811 0.8834 20895TIP3 H224195 10.775 4.256 0.643 0.1959 0.7213 0.7128 20896TIP3 OH224196 0.977 7.953 8.266 -0.7420 -0.7693 -0.2570 20896TIP3 H124197 1.018 7.990 8.344 -0.3020 -0.4909 -0.6146 20896TIP3 H224198 1.016 7.866 8.257 -0.5844 -0.6931 -0.3199 20897TIP3 OH224199 5.496 9.015 4.025 0.1978 0.1337 -0.1741 20897TIP3 H124200 5.481 9.020 4.120 0.9164 0.6402 -0.0858 20897TIP3 H224201 5.415 9.048 3.987 -1.1100 -2.3715 0.1956 20898TIP3 OH224202 2.516 10.882 8.047 0.1361 -0.2320 -0.0553 20898TIP3 H124203 2.493 10.805 7.995 2.5692 -0.3441 -1.1103 20898TIP3 H224204 2.449 10.946 8.026 -0.7261 -1.3489 -0.8426 20899TIP3 OH224205 11.376 0.471 1.354 -0.8435 0.2971 -0.6731 20899TIP3 H124206 11.440 0.495 1.421 -2.5607 1.2935 0.7074 20899TIP3 H224207 11.391 0.378 1.338 -0.0977 0.1420 0.7976 20900TIP3 OH224208 7.268 11.787 1.857 -0.0405 1.0103 0.5652 20900TIP3 H124209 7.215 11.850 1.905 -0.7714 1.4213 -0.7491 20900TIP3 H224210 7.354 11.792 1.899 -0.0597 2.9413 0.4507 20901TIP3 OH224211 4.612 0.344 2.835 -0.0048 0.6559 -0.2805 20901TIP3 H124212 4.561 0.356 2.756 -1.2799 1.0255 0.5750 20901TIP3 H224213 4.698 0.381 2.814 -0.0363 -0.0276 -1.7565 20902TIP3 OH224214 6.186 3.068 3.150 0.3406 -0.5731 0.3569 20902TIP3 H124215 6.150 3.130 3.086 0.6838 0.2167 0.9149 20902TIP3 H224216 6.118 3.060 3.217 0.4885 -0.4397 0.5223 20903TIP3 OH224217 1.078 4.479 0.846 0.3648 -0.1920 -0.0521 20903TIP3 H124218 1.060 4.565 0.885 0.7114 -0.5032 0.8316 20903TIP3 H224219 1.154 4.494 0.789 1.4222 -0.1959 1.2901 20904TIP3 OH224220 9.075 8.975 8.337 0.1942 -0.1174 -0.1682 20904TIP3 H124221 9.086 8.905 8.401 0.1974 1.3851 1.5812 20904TIP3 H224222 8.981 8.986 8.329 0.1940 -0.2817 -0.4024 20905TIP3 OH224223 6.252 0.632 8.871 -0.2570 -0.2441 -0.2034 20905TIP3 H124224 6.217 0.546 8.845 2.7150 -0.9959 -2.3098 20905TIP3 H224225 6.300 0.615 8.952 2.1244 -1.2553 -1.6814 20906TIP3 OH224226 11.575 9.105 6.288 0.3985 0.0971 0.5641 20906TIP3 H124227 11.617 9.035 6.237 -1.0151 -1.0229 0.8644 20906TIP3 H224228 11.631 9.116 6.365 0.5456 -0.8371 0.5981 20907TIP3 OH224229 4.195 7.779 1.978 -0.0857 0.3463 0.0255 20907TIP3 H124230 4.276 7.777 1.926 -0.6749 0.4414 -0.9093 20907TIP3 H224231 4.196 7.696 2.026 0.4308 0.2265 -0.1816 20908TIP3 OH224232 2.675 3.956 1.353 -0.0759 0.3106 0.9911 20908TIP3 H124233 2.605 3.901 1.317 0.8643 0.9175 -2.0283 20908TIP3 H224234 2.727 3.896 1.406 -0.9129 -0.9348 0.4656 20909TIP3 OH224235 10.984 0.791 1.518 0.6642 0.5021 -0.4688 20909TIP3 H124236 10.940 0.716 1.558 0.4426 0.9996 0.2331 20909TIP3 H224237 11.077 0.765 1.517 0.7331 0.6134 0.7239 20910TIP3 OH224238 2.676 11.201 2.087 0.6341 -0.3181 0.0843 20910TIP3 H124239 2.615 11.128 2.073 1.6233 -1.2880 0.6389 20910TIP3 H224240 2.747 11.162 2.138 -0.0239 1.6207 2.6702 20911TIP3 OH224241 6.476 5.485 9.520 0.4144 -0.0397 -0.0205 20911TIP3 H124242 6.541 5.551 9.539 -0.0999 0.4704 -0.0093 20911TIP3 H224243 6.392 5.526 9.542 0.0117 -0.3541 -0.8884 20912TIP3 OH224244 2.625 2.586 2.948 -0.2820 -0.0917 0.1023 20912TIP3 H124245 2.716 2.617 2.954 -0.3170 -0.0099 0.2132 20912TIP3 H224246 2.629 2.514 2.885 -0.4212 0.9209 -1.0982 20913TIP3 OH224247 2.277 12.022 3.292 -0.2199 0.5376 0.4979 20913TIP3 H124248 2.338 12.069 3.235 1.0644 -0.3343 1.1143 20913TIP3 H224249 2.251 11.945 3.241 1.3225 -0.5126 1.2150 20914TIP3 OH224250 0.328 11.675 0.095 0.4898 0.0887 0.2890 20914TIP3 H124251 0.348 11.614 0.024 0.7853 0.1723 0.3002 20914TIP3 H224252 0.339 11.623 0.175 -3.7271 -1.2328 0.2617 20915TIP3 OH224253 3.439 4.814 10.597 -0.3395 -0.7751 0.4795 20915TIP3 H124254 3.519 4.865 10.611 0.0188 -1.3364 0.5055 20915TIP3 H224255 3.470 4.726 10.578 -0.9182 -0.7417 -0.6882 20916TIP3 OH224256 2.684 1.613 8.701 -0.4062 0.1928 0.0581 20916TIP3 H124257 2.767 1.633 8.743 -0.2682 -0.4837 0.1184 20916TIP3 H224258 2.685 1.518 8.690 -0.3863 0.3675 -1.5913 20917TIP3 OH224259 2.127 8.871 0.538 -0.1756 -0.4801 0.1766 20917TIP3 H124260 2.086 8.932 0.600 -0.4719 0.1858 -0.6595 20917TIP3 H224261 2.059 8.806 0.521 -0.4929 -0.0239 -0.3212 20918TIP3 OH224262 5.298 0.494 8.894 -0.0905 0.2213 -0.1648 20918TIP3 H124263 5.230 0.448 8.845 0.1660 -0.7730 0.3981 20918TIP3 H224264 5.283 0.587 8.875 -1.5831 0.0140 -0.0652 20919TIP3 OH224265 5.076 2.490 9.424 0.2167 0.2296 -0.2632 20919TIP3 H124266 5.135 2.418 9.444 -0.4108 -0.2047 0.0545 20919TIP3 H224267 5.107 2.524 9.340 1.1917 0.3037 0.1189 20920TIP3 OH224268 11.399 4.771 10.842 0.8966 0.1755 -0.0301 20920TIP3 H124269 11.375 4.688 10.883 -0.1183 0.8476 0.8228 20920TIP3 H224270 11.429 4.748 10.754 -0.6276 -0.9727 -0.2838 20921TIP3 OH224271 3.938 7.417 8.964 0.2099 0.1457 0.3890 20921TIP3 H124272 3.872 7.444 9.027 -0.2026 -0.4628 0.2252 20921TIP3 H224273 4.021 7.430 9.010 -0.0277 0.7466 0.6588 20922TIP3 OH224274 3.350 0.707 2.664 -0.8727 0.2419 0.2384 20922TIP3 H124275 3.429 0.760 2.647 0.2208 -1.7155 -1.2200 20922TIP3 H224276 3.279 0.771 2.666 0.5011 1.8850 -0.2815 20923TIP3 OH224277 7.365 1.184 8.683 0.4532 -0.5172 -0.2185 20923TIP3 H124278 7.302 1.252 8.657 0.7383 -0.7180 -1.5355 20923TIP3 H224279 7.447 1.231 8.694 0.4101 -0.4870 -0.0188 20924TIP3 OH224280 6.950 1.565 9.989 -0.5740 0.2821 0.1557 20924TIP3 H124281 6.941 1.481 10.033 -1.3180 0.4405 0.3171 20924TIP3 H224282 6.975 1.626 10.058 1.7797 -0.1170 -0.2572 20925TIP3 OH224283 2.248 10.481 8.386 0.2295 -0.5105 0.9193 20925TIP3 H124284 2.237 10.386 8.388 0.5363 -0.5541 0.7230 20925TIP3 H224285 2.326 10.494 8.331 0.1301 -0.1418 0.8674 20926TIP3 OH224286 8.600 2.561 8.126 -0.4228 -0.1935 -0.3379 20926TIP3 H124287 8.538 2.488 8.115 -0.9140 0.0428 0.6933 20926TIP3 H224288 8.585 2.591 8.216 0.6448 0.3875 -0.3419 20927TIP3 OH224289 5.027 8.990 0.179 0.1311 -0.1600 0.2087 20927TIP3 H124290 5.066 9.071 0.145 -0.2528 -0.2475 -0.4714 20927TIP3 H224291 5.097 8.926 0.173 0.3013 0.0146 0.3127 20928TIP3 OH224292 4.038 1.440 8.046 -0.7718 0.0013 -0.0321 20928TIP3 H124293 4.052 1.535 8.050 -1.1599 0.0292 1.0963 20928TIP3 H224294 4.032 1.413 8.138 -0.2557 -1.1837 -0.3253 20929TIP3 OH224295 9.231 10.454 8.056 0.1955 -0.3879 -0.6811 20929TIP3 H124296 9.149 10.468 8.010 0.5759 -1.4271 -1.7497 20929TIP3 H224297 9.272 10.380 8.010 1.5073 -0.1994 0.1140 20930TIP3 OH224298 10.820 4.918 1.514 0.2322 0.4797 0.1244 20930TIP3 H124299 10.760 4.951 1.447 2.2053 0.7809 -1.5938 20930TIP3 H224300 10.891 4.983 1.517 0.6995 -0.0534 1.7993 20931TIP3 OH224301 3.071 8.474 8.874 0.1226 -0.3900 -0.0356 20931TIP3 H124302 3.037 8.385 8.877 1.5304 -1.0185 -1.3435 20931TIP3 H224303 3.113 8.486 8.959 -0.5687 -0.7467 0.3705 20932TIP3 OH224304 10.566 5.085 9.861 -0.3628 -0.2071 0.0812 20932TIP3 H124305 10.617 5.165 9.847 -0.5089 0.0736 1.0736 20932TIP3 H224306 10.595 5.052 9.946 -0.2897 -1.2300 -0.3226 20933TIP3 OH224307 4.094 0.754 0.423 -0.2860 -0.0197 0.0614 20933TIP3 H124308 4.121 0.668 0.454 -1.1447 0.0046 0.9292 20933TIP3 H224309 4.175 0.798 0.398 0.1647 -1.0339 -0.2792 20934TIP3 OH224310 1.039 5.200 2.984 0.1489 0.1140 -0.6237 20934TIP3 H124311 1.088 5.275 3.016 -0.0126 0.7272 -1.7757 20934TIP3 H224312 1.105 5.131 2.973 0.2780 0.0393 0.5466 20935TIP3 OH224313 11.024 7.034 10.442 0.4125 0.2222 0.1263 20935TIP3 H124314 10.975 7.095 10.496 -1.6262 -1.2540 0.0721 20935TIP3 H224315 10.964 7.010 10.372 2.4023 0.8109 -1.8914 20936TIP3 OH224316 9.712 7.581 1.492 -0.1047 -0.4074 -0.0387 20936TIP3 H124317 9.680 7.491 1.483 -1.0384 -0.3537 2.0740 20936TIP3 H224318 9.698 7.602 1.585 1.3302 1.4625 -0.1848 20937TIP3 OH224319 8.227 10.162 1.519 -0.4947 0.5161 0.1963 20937TIP3 H124320 8.274 10.108 1.457 -2.1558 -2.1215 1.0800 20937TIP3 H224321 8.291 10.226 1.549 1.2662 -0.2701 -1.6895 20938TIP3 OH224322 10.962 8.628 3.414 -0.5044 0.2283 -0.1615 20938TIP3 H124323 10.983 8.704 3.468 -0.3737 -0.7468 1.1959 20938TIP3 H224324 10.879 8.650 3.373 -0.3567 1.1939 0.0330 20939TIP3 OH224325 6.519 1.081 10.406 0.5233 0.5338 0.6190 20939TIP3 H124326 6.467 1.156 10.435 1.0882 1.1573 0.0647 20939TIP3 H224327 6.456 1.009 10.400 -0.2000 1.1723 0.3573 20940TIP3 OH224328 8.784 3.938 1.972 -0.1349 0.2503 -0.1210 20940TIP3 H124329 8.862 3.986 1.944 -0.2070 0.7394 0.4927 20940TIP3 H224330 8.760 3.977 2.056 -0.8903 -0.0716 -0.1729 20941TIP3 OH224331 3.458 10.541 10.504 0.2170 -0.2472 -0.2626 20941TIP3 H124332 3.391 10.481 10.538 0.3644 0.0490 0.5721 20941TIP3 H224333 3.443 10.623 10.551 0.4894 0.1471 -0.8565 20942TIP3 OH224334 5.725 10.179 1.813 -0.2302 0.0352 0.6560 20942TIP3 H124335 5.663 10.250 1.803 0.6106 0.4452 -3.1167 20942TIP3 H224336 5.797 10.217 1.863 -1.5100 0.5262 2.2045 20943TIP3 OH224337 2.299 1.701 8.147 -0.0793 0.0805 -0.4114 20943TIP3 H124338 2.239 1.658 8.086 0.6171 0.4884 -1.4135 20943TIP3 H224339 2.242 1.747 8.209 -0.7982 0.0432 -1.0372 20944TIP3 OH224340 10.977 11.029 7.287 0.1001 0.1320 1.3271 20944TIP3 H124341 10.911 11.096 7.307 -2.5423 -1.3957 -1.3576 20944TIP3 H224342 11.011 11.053 7.201 -0.5784 -1.6277 0.5101 20945TIP3 OH224343 8.842 2.037 8.546 -0.1284 0.4158 0.3147 20945TIP3 H124344 8.819 2.115 8.596 -1.5218 0.8826 -1.0013 20945TIP3 H224345 8.795 1.966 8.590 -0.9083 0.7363 0.0181 20946TIP3 OH224346 6.495 3.252 1.546 0.1845 0.4725 -0.1945 20946TIP3 H124347 6.541 3.287 1.622 -0.1237 0.8773 -0.1918 20946TIP3 H224348 6.461 3.329 1.501 1.1098 0.3015 -1.2349 20947TIP3 OH224349 9.517 8.837 10.880 0.1006 0.6026 -0.0375 20947TIP3 H124350 9.583 8.791 10.931 0.6125 2.3583 0.9738 20947TIP3 H224351 9.551 8.838 10.791 0.1309 -0.8004 -0.0664 20948TIP3 OH224352 9.446 4.949 10.448 0.1098 0.7323 1.0012 20948TIP3 H124353 9.384 4.909 10.509 0.4873 -0.4987 0.5956 20948TIP3 H224354 9.528 4.955 10.497 -0.4157 2.9137 1.7440 20949TIP3 OH224355 11.741 6.245 3.986 0.2968 0.5181 -0.3665 20949TIP3 H124356 11.683 6.189 3.934 -0.2003 0.3959 0.3019 20949TIP3 H224357 11.704 6.333 3.976 0.1309 0.4768 -0.1386 20950TIP3 OH224358 9.851 8.919 8.593 -0.1743 0.3753 0.5883 20950TIP3 H124359 9.894 8.846 8.639 1.9430 -0.7269 -2.7505 20950TIP3 H224360 9.762 8.889 8.578 0.6972 -1.7381 -0.8577 20951TIP3 OH224361 1.319 10.841 1.558 0.1215 -0.2418 0.1506 20951TIP3 H124362 1.276 10.909 1.609 -2.9120 -1.1515 -0.9563 20951TIP3 H224363 1.271 10.761 1.579 -0.1014 -0.9691 -2.6651 20952TIP3 OH224364 4.412 4.580 0.376 0.3850 -0.3147 -0.3352 20952TIP3 H124365 4.503 4.611 0.380 0.2348 0.0177 0.8219 20952TIP3 H224366 4.372 4.635 0.308 1.1120 -0.6775 -1.0852 20953TIP3 OH224367 2.344 0.506 2.568 0.2901 -0.2095 0.1003 20953TIP3 H124368 2.413 0.485 2.632 -0.3111 -1.8138 0.2608 20953TIP3 H224369 2.266 0.522 2.621 0.7938 3.1574 0.0286 20954TIP3 OH224370 1.287 1.275 3.203 0.9095 0.0302 -0.2957 20954TIP3 H124371 1.255 1.314 3.122 0.2341 0.4045 0.1400 20954TIP3 H224372 1.336 1.345 3.246 -0.0497 0.3429 0.3443 20955TIP3 OH224373 2.336 7.057 0.789 0.1183 -0.0224 0.0887 20955TIP3 H124374 2.367 6.966 0.785 2.0179 0.5760 0.4888 20955TIP3 H224375 2.357 7.093 0.703 -0.6719 0.0490 -0.0830 20956TIP3 OH224376 7.200 7.136 1.202 -0.3295 0.1858 -0.2201 20956TIP3 H124377 7.104 7.141 1.197 -0.2571 2.4052 -0.5144 20956TIP3 H224378 7.220 7.159 1.293 -0.0351 1.3408 -0.5631 20957TIP3 OH224379 0.330 4.265 8.659 0.6218 -0.9213 -0.1704 20957TIP3 H124380 0.276 4.275 8.737 3.1009 -3.3963 2.0810 20957TIP3 H224381 0.289 4.194 8.610 -0.1816 -0.2633 -0.4886 20958TIP3 OH224382 4.351 0.612 2.381 -0.6330 0.1658 0.0641 20958TIP3 H124383 4.272 0.625 2.432 -0.1620 -0.2466 0.9128 20958TIP3 H224384 4.378 0.522 2.400 -0.8518 -0.2568 -1.4897 20959TIP3 OH224385 3.835 6.362 1.005 0.2756 0.1808 0.1882 20959TIP3 H124386 3.795 6.347 1.090 -3.5452 3.0437 -0.8187 20959TIP3 H224387 3.776 6.320 0.943 -0.0558 2.6231 -1.2819 20960TIP3 OH224388 6.592 9.718 1.679 0.4213 0.3893 -0.4551 20960TIP3 H124389 6.625 9.808 1.676 1.8166 -0.0281 0.8168 20960TIP3 H224390 6.653 9.669 1.623 1.0265 -0.1079 0.5992 20961TIP3 OH224391 3.065 7.027 1.860 -0.0692 0.3416 -0.1568 20961TIP3 H124392 3.035 7.115 1.837 -1.2873 -0.4293 -1.6693 20961TIP3 H224393 2.985 6.977 1.873 0.6065 -0.5086 0.9348 20962TIP3 OH224394 0.874 4.623 0.609 0.4883 -0.2465 -0.2876 20962TIP3 H124395 0.844 4.533 0.614 2.1300 -0.8609 -0.8554 20962TIP3 H224396 0.802 4.675 0.646 -1.1752 -1.6106 -1.4734 20963TIP3 OH224397 2.414 8.229 2.055 0.0872 -0.1521 0.6505 20963TIP3 H124398 2.374 8.297 2.001 0.3727 -0.2331 0.3297 20963TIP3 H224399 2.339 8.179 2.089 -0.1055 -2.1234 -2.2990 20964TIP3 OH224400 8.929 5.011 9.866 -0.7730 -0.3587 -0.1082 20964TIP3 H124401 8.922 5.106 9.875 1.7603 -0.0794 -0.2146 20964TIP3 H224402 8.900 4.977 9.950 -0.4469 0.6109 0.4152 20965TIP3 OH224403 3.331 11.039 3.031 0.2766 -0.0842 0.0689 20965TIP3 H124404 3.291 11.112 2.984 -0.6301 -0.2743 0.5045 20965TIP3 H224405 3.396 11.003 2.970 -0.8253 -0.2986 -1.0244 20966TIP3 OH224406 0.315 8.929 2.642 0.4833 0.2271 0.2941 20966TIP3 H124407 0.342 8.880 2.720 1.9141 1.0122 0.3228 20966TIP3 H224408 0.219 8.922 2.641 0.4590 -0.0668 1.9353 20967TIP3 OH224409 5.303 5.371 8.441 0.3086 -0.2934 0.3603 20967TIP3 H124410 5.387 5.328 8.461 0.9103 1.3555 1.5819 20967TIP3 H224411 5.307 5.454 8.488 -1.3581 0.5389 -0.8812 20968TIP3 OH224412 8.026 11.202 3.138 0.3095 0.1168 0.0873 20968TIP3 H124413 8.025 11.292 3.172 3.1370 0.6354 -0.8740 20968TIP3 H224414 7.987 11.209 3.051 0.4587 0.4246 0.0417 20969TIP3 OH224415 6.561 9.916 0.562 -0.2096 0.4212 0.1257 20969TIP3 H124416 6.516 9.981 0.508 -0.2843 1.2020 1.0837 20969TIP3 H224417 6.633 9.885 0.508 -0.9423 0.3387 -0.8316 20970TIP3 OH224418 1.814 2.228 8.555 0.0592 0.0312 -0.3275 20970TIP3 H124419 1.733 2.184 8.527 -0.7569 1.5281 -0.4186 20970TIP3 H224420 1.831 2.193 8.642 -0.0086 -1.1742 -0.7776 20971TIP3 OH224421 5.687 3.426 1.483 -0.4217 0.5491 -0.2886 20971TIP3 H124422 5.739 3.379 1.419 -1.2009 -0.3346 -0.3035 20971TIP3 H224423 5.697 3.518 1.460 1.0002 0.3936 -0.3677 20972TIP3 OH224424 8.685 11.440 10.022 -0.5403 -0.7864 -0.5696 20972TIP3 H124425 8.684 11.349 10.051 1.1589 -0.9642 -0.9766 20972TIP3 H224426 8.772 11.472 10.045 -0.9404 0.5985 -0.8732 20973TIP3 OH224427 7.351 8.423 8.123 -0.1471 0.4078 0.0257 20973TIP3 H124428 7.424 8.362 8.116 -0.5475 -0.0710 0.0242 20973TIP3 H224429 7.377 8.498 8.070 0.6307 0.5203 0.5504 20974TIP3 OH224430 8.595 6.138 2.175 0.2359 -0.1785 0.0637 20974TIP3 H124431 8.658 6.074 2.208 -0.2671 -1.3847 -1.2278 20974TIP3 H224432 8.589 6.121 2.081 -1.9063 -0.0187 0.1133 20975TIP3 OH224433 0.603 7.788 9.215 -0.1037 -0.1084 -0.1857 20975TIP3 H124434 0.517 7.820 9.188 -0.4180 -0.3265 0.5253 20975TIP3 H224435 0.613 7.818 9.305 0.4863 -0.2423 -0.2012 20976TIP3 OH224436 11.205 9.555 7.710 0.0213 0.3613 0.3253 20976TIP3 H124437 11.138 9.494 7.741 -0.7904 0.8070 -0.5323 20976TIP3 H224438 11.288 9.514 7.736 -0.5385 -0.7088 0.4761 20977TIP3 OH224439 4.879 10.867 8.968 0.0540 0.3842 -0.4404 20977TIP3 H124440 4.875 10.779 9.005 1.2132 -0.1616 -1.5116 20977TIP3 H224441 4.931 10.917 9.031 -1.6195 0.6761 0.7817 20978TIP3 OH224442 2.221 8.308 10.305 -0.1687 -0.8947 0.4265 20978TIP3 H124443 2.294 8.253 10.278 1.2091 1.2734 -0.4626 20978TIP3 H224444 2.147 8.248 10.310 1.3523 -2.9108 0.0316 20979TIP3 OH224445 0.883 9.564 3.536 0.3043 -0.0919 0.3745 20979TIP3 H124446 0.790 9.584 3.535 0.3767 0.3922 1.6253 20979TIP3 H224447 0.925 9.650 3.543 0.9392 -0.1439 -2.0134 20980TIP3 OH224448 7.495 1.996 0.724 0.5862 0.2977 0.3385 20980TIP3 H124449 7.465 2.075 0.679 0.1619 0.2238 0.4908 20980TIP3 H224450 7.572 1.969 0.675 1.4169 1.4479 0.9496 20981TIP3 OH224451 5.909 12.049 1.895 -0.2918 -0.0719 -0.2725 20981TIP3 H124452 5.887 11.973 1.842 1.6673 -0.1489 -1.0663 20981TIP3 H224453 5.869 12.123 1.849 -1.0574 -0.4650 -0.2467 20982TIP3 OH224454 6.072 8.145 8.669 -0.0659 0.4984 -0.3606 20982TIP3 H124455 6.094 8.052 8.679 0.9738 0.8109 0.4783 20982TIP3 H224456 5.978 8.149 8.684 -0.4392 -0.6330 -2.1384 20983TIP3 OH224457 1.846 1.194 8.278 -0.5057 0.3711 0.2456 20983TIP3 H124458 1.805 1.274 8.310 0.3311 1.8739 -2.2099 20983TIP3 H224459 1.773 1.134 8.263 -1.6946 2.2366 -2.0210 20984TIP3 OH224460 1.632 11.698 10.031 -0.0012 0.1615 0.6895 20984TIP3 H124461 1.581 11.777 10.047 -0.1881 0.1153 0.3313 20984TIP3 H224462 1.573 11.640 9.984 1.1880 1.2277 -2.4721 20985TIP3 OH224463 2.549 9.686 0.348 0.5757 -0.2289 -0.0980 20985TIP3 H124464 2.579 9.741 0.421 -0.0165 -1.0017 0.7632 20985TIP3 H224465 2.494 9.619 0.390 0.8436 -1.1535 -1.1648 20986TIP3 OH224466 6.717 3.570 9.644 -0.1156 -0.5844 0.1700 20986TIP3 H124467 6.663 3.610 9.712 -1.7090 1.1591 -2.0239 20986TIP3 H224468 6.778 3.639 9.618 -0.6829 -0.6366 -1.3644 20987TIP3 OH224469 2.468 2.111 10.123 0.4214 -0.2505 0.2719 20987TIP3 H124470 2.397 2.176 10.118 0.1658 -0.5445 -0.0428 20987TIP3 H224471 2.520 2.126 10.044 0.8570 0.1257 0.6246 20988TIP3 OH224472 7.180 2.674 0.744 0.2309 -0.4947 -0.1067 20988TIP3 H124473 7.152 2.708 0.828 1.9331 -1.2876 0.8274 20988TIP3 H224474 7.239 2.740 0.709 -0.3459 -0.2405 -0.6378 20989TIP3 OH224475 3.729 9.402 1.749 -0.0509 -0.3093 -0.2556 20989TIP3 H124476 3.763 9.491 1.742 1.7162 -1.0689 -3.1943 20989TIP3 H224477 3.779 9.363 1.821 0.4449 0.5451 -0.1215 20990TIP3 OH224478 6.704 2.387 3.603 0.0411 0.6353 -0.1150 20990TIP3 H124479 6.723 2.358 3.514 0.8594 -0.2718 0.3421 20990TIP3 H224480 6.789 2.405 3.641 -0.2570 0.3900 0.6894 20991TIP3 OH224481 5.298 9.473 9.011 -0.2661 -0.3553 -0.2867 20991TIP3 H124482 5.250 9.555 9.002 0.5755 0.0643 -1.1934 20991TIP3 H224483 5.243 9.408 8.967 -1.2306 -0.4308 0.9665 20992TIP3 OH224484 10.024 9.190 6.870 -0.6738 0.0414 -0.2486 20992TIP3 H124485 9.931 9.180 6.891 -0.9456 -1.8218 -2.0037 20992TIP3 H224486 10.060 9.102 6.881 0.3518 0.2293 -1.8560 20993TIP3 OH224487 10.057 10.959 10.166 -0.5502 -0.6060 0.1690 20993TIP3 H124488 10.068 11.048 10.197 -1.2782 -0.2996 -0.4251 20993TIP3 H224489 10.116 10.907 10.221 -0.4161 0.1778 0.7816 20994TIP3 OH224490 4.905 3.155 9.043 -0.3314 -0.3872 -0.5822 20994TIP3 H124491 4.835 3.120 9.097 -0.0930 -0.1188 -0.0946 20994TIP3 H224492 4.984 3.148 9.097 -0.0716 -0.2239 -0.9344 20995TIP3 OH224493 2.958 0.158 7.298 0.5439 -0.1153 0.6551 20995TIP3 H124494 2.979 0.065 7.295 -0.8749 -0.4771 1.2350 20995TIP3 H224495 3.043 0.202 7.300 1.2322 -1.3579 -0.4115 20996TIP3 OH224496 7.357 11.780 3.130 -0.0913 0.7387 1.2807 20996TIP3 H124497 7.423 11.838 3.093 -0.0514 0.0481 0.2443 20996TIP3 H224498 7.406 11.706 3.165 -0.3344 -0.0950 -0.0840 20997TIP3 OH224499 0.109 6.542 7.190 0.0909 0.2370 -0.1566 20997TIP3 H124500 0.066 6.476 7.136 0.3839 1.3369 -1.8057 20997TIP3 H224501 0.175 6.493 7.240 0.3819 -0.6981 -1.4186 20998TIP3 OH224502 11.283 11.447 8.190 -0.1214 -0.3402 -0.0344 20998TIP3 H124503 11.221 11.511 8.225 -0.5323 -1.0485 0.5630 20998TIP3 H224504 11.250 11.426 8.103 -0.2326 -0.0752 -0.0568 20999TIP3 OH224505 9.101 3.025 0.223 -0.3436 -0.6581 -0.0958 20999TIP3 H124506 9.155 3.100 0.247 -1.8110 -0.2401 2.3031 20999TIP3 H224507 9.053 3.054 0.145 1.6965 -0.5081 -1.3701 21000TIP3 OH224508 9.289 0.470 10.149 0.0758 0.5207 -0.0444 21000TIP3 H124509 9.255 0.449 10.236 1.8083 0.2688 0.6211 21000TIP3 H224510 9.215 0.507 10.102 -0.9206 0.5783 1.5100 21001TIP3 OH224511 7.906 4.761 9.126 -0.2209 -0.4544 0.7940 21001TIP3 H124512 7.922 4.671 9.098 0.0747 -0.4173 0.8346 21001TIP3 H224513 7.935 4.763 9.218 -1.6259 -0.6992 1.2648 21002TIP3 OH224514 5.391 3.253 1.106 -0.1138 0.6340 0.1158 21002TIP3 H124515 5.425 3.254 1.196 -0.4656 -0.6184 0.2882 21002TIP3 H224516 5.343 3.170 1.100 0.4723 0.3630 -1.4274 21003TIP3 OH224517 4.412 9.800 1.028 -0.1560 -0.4402 0.0301 21003TIP3 H124518 4.466 9.859 0.977 -1.8188 0.3006 -0.9525 21003TIP3 H224519 4.384 9.733 0.966 -0.3029 -0.8611 0.5409 21004TIP3 OH224520 10.996 0.317 1.417 -0.0489 0.0079 -0.9055 21004TIP3 H124521 11.043 0.400 1.429 0.9770 -0.7693 0.8173 21004TIP3 H224522 10.941 0.331 1.340 0.9493 1.8973 -1.3184 21005TIP3 OH224523 9.642 10.400 10.284 0.1749 -0.6329 -0.1461 21005TIP3 H124524 9.565 10.344 10.286 -1.1622 1.1067 2.4127 21005TIP3 H224525 9.712 10.344 10.249 -1.9620 -2.5550 -1.5916 21006TIP3 OH224526 3.988 10.368 7.215 -0.0047 0.1315 -0.1468 21006TIP3 H124527 3.910 10.420 7.196 -0.1384 0.5845 1.4984 21006TIP3 H224528 3.996 10.370 7.310 0.5954 -1.9943 -0.0994 21007TIP3 OH224529 8.702 11.057 2.912 -1.1251 0.2895 -0.0771 21007TIP3 H124530 8.772 10.993 2.923 -0.9432 0.6660 1.0597 21007TIP3 H224531 8.632 11.027 2.971 -0.6980 1.5909 1.1432 21008TIP3 OH224532 1.053 7.599 0.524 0.2750 -0.3958 0.3902 21008TIP3 H124533 0.976 7.580 0.579 0.4459 -2.1543 0.0601 21008TIP3 H224534 1.096 7.672 0.569 -1.0094 -0.0664 1.1514 21009TIP3 OH224535 2.697 10.876 8.474 -0.1620 0.5006 0.4629 21009TIP3 H124536 2.606 10.862 8.447 -0.1154 -0.4097 0.7500 21009TIP3 H224537 2.704 10.831 8.558 0.6256 0.3169 0.3084 21010TIP3 OH224538 10.177 6.844 8.733 -0.6531 -0.0155 0.7175 21010TIP3 H124539 10.110 6.905 8.763 0.9179 1.7833 0.7243 21010TIP3 H224540 10.250 6.855 8.795 -0.3879 -2.0889 0.8566 21011TIP3 OH224541 1.725 10.384 0.362 0.7683 0.1174 -0.5598 21011TIP3 H124542 1.743 10.477 0.375 -2.1445 0.5109 1.6998 21011TIP3 H224543 1.701 10.377 0.270 0.2181 1.8001 -0.5745 21012TIP3 OH224544 6.127 6.253 1.228 0.2393 -0.3163 0.1073 21012TIP3 H124545 6.199 6.314 1.245 0.3887 -0.6430 0.6700 21012TIP3 H224546 6.049 6.300 1.257 -0.1664 1.0680 -2.7905 21013TIP3 OH224547 10.844 10.415 1.468 -1.0032 -0.3711 0.1821 21013TIP3 H124548 10.796 10.471 1.406 -2.0576 -1.6849 -0.2395 21013TIP3 H224549 10.779 10.395 1.536 0.0567 0.8127 1.6148 21014TIP3 OH224550 4.505 2.249 0.852 0.0214 -0.2999 -0.1485 21014TIP3 H124551 4.502 2.338 0.816 -0.0513 0.1954 1.0224 21014TIP3 H224552 4.425 2.207 0.822 -0.2352 0.2359 -0.2127 21015TIP3 OH224553 7.245 9.619 7.769 0.1532 -0.0798 0.0267 21015TIP3 H124554 7.306 9.602 7.697 -1.6340 1.3322 -1.9402 21015TIP3 H224555 7.244 9.714 7.778 0.4114 -0.2150 2.0672 21016TIP3 OH224556 5.662 7.722 8.792 0.0805 1.0119 0.0657 21016TIP3 H124557 5.598 7.761 8.851 0.3635 0.2255 0.9307 21016TIP3 H224558 5.688 7.793 8.734 0.7779 2.2029 1.7494 21017TIP3 OH224559 0.910 12.023 10.986 0.1473 0.2047 -0.0510 21017TIP3 H124560 0.984 12.082 10.971 -1.1039 1.2914 -2.6190 21017TIP3 H224561 0.836 12.065 10.942 -2.5059 -0.0283 3.6741 21018TIP3 OH224562 1.447 5.269 8.642 0.0438 1.1280 0.0683 21018TIP3 H124563 1.535 5.302 8.661 1.6544 -2.5854 -0.0776 21018TIP3 H224564 1.447 5.252 8.548 -0.2971 -0.1737 0.2857 21019TIP3 OH224565 11.578 5.596 7.360 0.3613 0.5575 0.4339 21019TIP3 H124566 11.511 5.627 7.300 1.1012 0.3100 -0.5457 21019TIP3 H224567 11.661 5.616 7.316 0.9420 0.8149 1.5904 21020TIP3 OH224568 3.815 11.907 3.268 0.2164 0.1468 0.2257 21020TIP3 H124569 3.762 11.985 3.284 -0.6585 -0.3701 -0.0607 21020TIP3 H224570 3.772 11.838 3.319 -0.4184 -0.6798 -1.3676 21021TIP3 OH224571 4.420 5.052 1.944 0.3238 -0.2730 -0.3721 21021TIP3 H124572 4.494 5.007 1.983 1.4275 0.7083 -1.2505 21021TIP3 H224573 4.351 5.047 2.010 0.1450 -3.7206 -0.6538 21022TIP3 OH224574 2.676 11.653 9.490 0.3485 0.0201 0.0637 21022TIP3 H124575 2.686 11.727 9.550 0.4228 0.2763 -0.2604 21022TIP3 H224576 2.582 11.646 9.476 0.3438 0.0726 0.0676 21023TIP3 OH224577 8.253 0.964 0.868 -0.3218 0.0551 -0.0727 21023TIP3 H124578 8.346 0.976 0.888 -0.2188 -1.2726 0.3344 21023TIP3 H224579 8.209 1.035 0.915 0.2114 -1.1159 2.3693 21024TIP3 OH224580 4.523 11.686 8.042 0.1777 0.0140 0.6736 21024TIP3 H124581 4.611 11.650 8.029 0.7149 1.4580 0.0309 21024TIP3 H224582 4.539 11.777 8.070 -1.1046 0.5370 -0.2147 21025TIP3 OH224583 5.658 8.026 8.365 -0.5471 0.0071 -0.0356 21025TIP3 H124584 5.687 7.953 8.420 -0.0276 0.3607 0.1687 21025TIP3 H224585 5.563 8.018 8.362 -0.4179 -1.9281 -1.7118 21026TIP3 OH224586 2.730 9.017 9.227 -0.0572 0.0388 -0.0187 21026TIP3 H124587 2.715 9.102 9.269 -1.7686 -0.2339 0.0264 21026TIP3 H224588 2.737 8.955 9.300 -1.6868 -0.2352 -0.0385 21027TIP3 OH224589 9.689 10.964 0.212 -0.0212 0.4746 0.2868 21027TIP3 H124590 9.733 11.027 0.270 -0.8932 -0.9442 2.6068 21027TIP3 H224591 9.629 11.018 0.159 2.7456 2.1591 -1.3921 21028TIP3 OH224592 9.730 0.736 1.351 0.1797 -0.0808 -0.4424 21028TIP3 H124593 9.800 0.676 1.325 1.0431 0.1164 1.2548 21028TIP3 H224594 9.649 0.690 1.329 0.8373 -1.2156 -0.5570 21029TIP3 OH224595 1.371 0.552 2.841 0.1543 -0.5635 -0.2146 21029TIP3 H124596 1.332 0.527 2.757 0.8820 -0.4528 -0.5888 21029TIP3 H224597 1.323 0.500 2.905 -0.7904 -0.2460 -0.6341 21030TIP3 OH224598 3.628 3.167 10.570 -0.6556 0.0991 -0.4669 21030TIP3 H124599 3.582 3.243 10.533 -0.4423 -0.9911 -3.1968 21030TIP3 H224600 3.718 3.198 10.582 -0.2251 0.0035 -2.8576 21031TIP3 OH224601 10.383 9.199 0.515 -0.6193 0.1152 -0.3110 21031TIP3 H124602 10.311 9.231 0.461 1.0039 0.8574 -2.1333 21031TIP3 H224603 10.351 9.116 0.551 -1.5788 -0.7142 -2.8645 21032TIP3 OH224604 5.393 4.059 3.026 0.2501 0.5696 -0.5073 21032TIP3 H124605 5.304 4.078 2.997 -0.7316 -2.5859 0.0445 21032TIP3 H224606 5.444 4.052 2.945 -0.6128 -0.0931 -1.0097 21033TIP3 OH224607 2.225 6.357 8.016 0.4152 -0.1304 0.2734 21033TIP3 H124608 2.277 6.427 7.976 0.9639 -0.1370 0.9541 21033TIP3 H224609 2.255 6.277 7.973 0.1149 -0.0093 -0.1765 21034TIP3 OH224610 4.231 7.955 0.482 -0.0111 0.0226 0.0249 21034TIP3 H124611 4.322 7.951 0.512 -0.1452 2.0031 0.8053 21034TIP3 H224612 4.181 7.914 0.552 0.0319 1.4941 0.9610 21035TIP3 OH224613 11.325 3.820 2.583 -0.3979 0.0021 -0.1255 21035TIP3 H124614 11.288 3.822 2.671 -0.8372 0.6824 -0.3241 21035TIP3 H224615 11.255 3.783 2.528 -0.2285 -0.1467 -0.2433 21036TIP3 OH224616 9.198 11.907 3.260 -0.2167 0.2480 0.2209 21036TIP3 H124617 9.186 12.002 3.259 -0.5796 0.2265 -1.4221 21036TIP3 H224618 9.264 11.891 3.192 -1.9048 -0.8220 -1.2755 21037TIP3 OH224619 7.068 10.974 7.924 -0.0814 -0.2967 0.2979 21037TIP3 H124620 7.053 11.051 7.870 -1.7208 -0.7213 0.1030 21037TIP3 H224621 7.161 10.954 7.912 0.2730 1.3958 0.0431 21038TIP3 OH224622 11.662 7.612 3.172 0.2162 0.3512 -0.3117 21038TIP3 H124623 11.587 7.595 3.116 0.8119 -0.4021 -0.8919 21038TIP3 H224624 11.636 7.579 3.258 -0.4149 0.8341 -0.3101 21039TIP3 OH224625 6.270 0.166 1.929 -0.2186 0.1171 -0.1105 21039TIP3 H124626 6.212 0.120 1.868 -1.6734 -1.1863 2.1276 21039TIP3 H224627 6.218 0.242 1.957 0.5042 0.7986 -0.5911 21040TIP3 OH224628 8.807 1.393 3.571 -0.6360 0.1354 -0.0309 21040TIP3 H124629 8.891 1.372 3.531 -1.5569 0.7378 -2.3965 21040TIP3 H224630 8.809 1.488 3.585 -1.2772 0.3040 -1.0091 21041TIP3 OH224631 1.875 10.034 2.348 0.0432 0.4647 -0.2529 21041TIP3 H124632 1.874 10.127 2.371 -0.1212 0.4456 -0.1793 21041TIP3 H224633 1.787 10.003 2.371 0.4389 0.0390 0.7754 21042TIP3 OH224634 4.037 9.545 10.771 0.1128 0.2090 0.8025 21042TIP3 H124635 3.974 9.473 10.767 0.6498 -0.3616 2.2883 21042TIP3 H224636 4.004 9.602 10.840 1.6500 -0.5476 2.2217 21043TIP3 OH224637 10.650 3.224 2.586 0.0574 0.0592 0.4081 21043TIP3 H124638 10.686 3.253 2.503 -1.4872 -2.3244 -1.1982 21043TIP3 H224639 10.704 3.149 2.612 -0.0631 0.1903 1.0664 21044TIP3 OH224640 12.066 0.905 8.743 -0.1323 0.4796 0.4760 21044TIP3 H124641 12.060 0.863 8.658 0.0180 -0.5408 0.9641 21044TIP3 H224642 12.081 0.834 8.805 -1.1258 1.1072 1.4698 21045TIP3 OH224643 0.799 11.587 0.733 0.6797 0.7317 -0.3647 21045TIP3 H124644 0.739 11.538 0.677 0.9209 2.1749 -1.9751 21045TIP3 H224645 0.793 11.544 0.819 -1.7069 0.0872 -0.7861 21046TIP3 OH224646 4.883 9.208 2.510 0.4523 -0.0115 -0.5528 21046TIP3 H124647 4.914 9.120 2.488 0.9416 0.2277 -0.8503 21046TIP3 H224648 4.962 9.262 2.508 0.1866 0.3986 -0.1787 21047TIP3 OH224649 1.827 2.350 7.410 0.3981 -0.5081 0.5563 21047TIP3 H124650 1.771 2.427 7.398 1.2090 0.1662 0.9876 21047TIP3 H224651 1.767 2.281 7.438 -0.6055 -0.5203 -1.4784 21048TIP3 OH224652 5.441 10.325 1.776 0.0628 0.0162 -0.2185 21048TIP3 H124653 5.354 10.317 1.737 -0.5181 -0.8350 1.1784 21048TIP3 H224654 5.484 10.395 1.726 -1.7718 1.1464 -0.3054 21049TIP3 OH224655 4.967 7.876 1.857 -0.0284 0.0919 -0.1224 21049TIP3 H124656 5.029 7.928 1.806 0.2182 -0.4235 -0.3563 21049TIP3 H224657 4.963 7.920 1.942 -1.5333 1.8156 -1.0043 21050TIP3 OH224658 7.664 11.509 9.603 0.1326 0.1501 0.0271 21050TIP3 H124659 7.708 11.430 9.634 -1.0797 -0.6919 -0.3076 21050TIP3 H224660 7.572 11.484 9.598 -0.1392 1.2879 -1.0398 21051TIP3 OH224661 10.060 7.868 3.441 -0.0797 0.3670 0.1725 21051TIP3 H124662 10.046 7.800 3.375 -0.0420 0.6039 -0.0773 21051TIP3 H224663 10.068 7.949 3.391 -0.8006 0.6579 0.5093 21052TIP3 OH224664 2.462 3.528 8.532 -0.2954 -0.0580 0.0922 21052TIP3 H124665 2.460 3.448 8.584 3.9133 0.2770 1.1700 21052TIP3 H224666 2.456 3.498 8.441 -0.9584 -1.3720 0.5587 21053TIP3 OH224667 5.724 6.881 0.226 -0.2451 -0.4457 -0.2568 21053TIP3 H124668 5.795 6.944 0.240 -0.3057 -0.3934 -0.1865 21053TIP3 H224669 5.703 6.849 0.313 -2.1833 1.5656 0.0849 21054TIP3 OH224670 1.029 10.867 1.091 -0.1496 0.0364 0.5957 21054TIP3 H124671 1.099 10.919 1.051 0.3660 -1.1702 -0.1283 21054TIP3 H224672 0.984 10.928 1.148 0.2752 1.3465 -0.4110 21055TIP3 OH224673 11.700 1.942 2.432 -0.3436 -1.1166 0.2931 21055TIP3 H124674 11.724 1.852 2.413 -0.7747 -1.6789 2.1994 21055TIP3 H224675 11.703 1.948 2.528 1.3916 1.3714 0.1791 21056TIP3 OH224676 6.098 5.768 2.439 0.1820 -0.0142 -0.3873 21056TIP3 H124677 6.172 5.777 2.380 0.1624 1.8896 -0.1769 21056TIP3 H224678 6.022 5.794 2.386 -0.2189 -0.9850 -0.3111 21057TIP3 OH224679 3.122 2.627 9.382 0.2646 -0.1797 -0.2799 21057TIP3 H124680 3.166 2.603 9.301 -0.3567 -2.1212 -0.0752 21057TIP3 H224681 3.156 2.566 9.447 -0.3153 0.4108 0.6021 21058TIP3 OH224682 6.881 2.666 1.792 0.0279 0.1644 0.2473 21058TIP3 H124683 6.827 2.630 1.722 -0.5186 -0.7317 1.1058 21058TIP3 H224684 6.936 2.731 1.748 -1.3971 0.7551 -0.7302 21059TIP3 OH224685 6.934 0.742 9.138 0.2395 -0.0007 -0.3386 21059TIP3 H124686 6.949 0.836 9.126 1.0429 -0.1859 -0.8856 21059TIP3 H224687 6.865 0.737 9.204 1.2866 0.9657 0.8878 21060TIP3 OH224688 2.150 9.486 9.103 -0.0002 0.1742 -0.1900 21060TIP3 H124689 2.127 9.425 9.033 -1.6840 -0.0332 0.4927 21060TIP3 H224690 2.074 9.485 9.162 0.6753 1.5891 0.7707 21061TIP3 OH224691 2.444 10.584 9.504 -0.7381 -0.1712 0.7033 21061TIP3 H124692 2.448 10.627 9.589 -1.3204 0.5387 0.3792 21061TIP3 H224693 2.413 10.652 9.444 -0.7349 -0.7780 0.0002 21062TIP3 OH224694 6.487 4.789 0.771 -0.3938 0.4088 0.2639 21062TIP3 H124695 6.536 4.800 0.690 0.0365 0.4731 0.5316 21062TIP3 H224696 6.408 4.742 0.745 -0.4528 0.7892 -0.2602 21063TIP3 OH224697 9.084 1.720 8.592 -0.1338 -0.1047 -0.1442 21063TIP3 H124698 9.070 1.757 8.679 -0.7279 0.2260 -0.3727 21063TIP3 H224699 9.107 1.794 8.536 -1.2125 -0.0683 -0.5759 21064TIP3 OH224700 8.416 10.360 3.604 0.5547 0.3682 0.4878 21064TIP3 H124701 8.383 10.275 3.577 0.9982 -0.1868 1.6217 21064TIP3 H224702 8.505 10.343 3.635 0.5104 1.1606 1.1003 21065TIP3 OH224703 9.128 1.871 9.147 -0.0560 0.0259 0.0079 21065TIP3 H124704 9.186 1.912 9.082 0.2089 -1.1526 -0.5369 21065TIP3 H224705 9.168 1.785 9.163 -1.2564 -0.5254 0.1569 21066TIP3 OH224706 8.251 1.117 2.915 -0.2738 -0.5836 0.9432 21066TIP3 H124707 8.290 1.197 2.950 0.2897 -0.8735 0.9728 21066TIP3 H224708 8.172 1.148 2.869 -0.0854 -0.0178 0.9911 21067TIP3 OH224709 5.984 7.915 8.828 -0.9552 -0.0698 -0.1907 21067TIP3 H124710 6.032 7.840 8.793 -0.0059 1.3020 -2.0209 21067TIP3 H224711 5.955 7.887 8.915 1.9920 -1.4843 0.4708 21068TIP3 OH224712 8.057 6.178 7.984 0.3251 0.1395 0.3639 21068TIP3 H124713 8.005 6.242 7.935 -0.0406 0.1209 0.7190 21068TIP3 H224714 8.050 6.098 7.932 -0.0391 0.1272 0.4299 21069TIP3 OH224715 7.658 9.220 9.645 -0.1494 -0.1351 -0.1200 21069TIP3 H124716 7.694 9.132 9.629 -1.1528 -0.9740 1.9457 21069TIP3 H224717 7.566 9.206 9.663 -0.2891 1.3247 0.4613 21070TIP3 OH224718 6.436 7.155 9.584 -0.1826 0.2366 -0.2103 21070TIP3 H124719 6.468 7.104 9.658 2.7862 -1.4227 -2.3940 21070TIP3 H224720 6.502 7.224 9.573 -0.2472 0.0955 -1.6049 21071TIP3 OH224721 4.982 8.292 2.536 0.1001 -0.2217 -0.2043 21071TIP3 H124722 4.892 8.262 2.525 0.6121 -1.5344 -1.0630 21071TIP3 H224723 4.990 8.313 2.629 -0.6576 -1.6087 0.2035 21072TIP3 OH224724 1.482 10.581 0.816 0.8082 0.3788 -0.2651 21072TIP3 H124725 1.481 10.548 0.906 0.5791 1.4669 0.1425 21072TIP3 H224726 1.508 10.505 0.764 2.2126 0.0583 0.8367 21073TIP3 OH224727 5.224 1.156 9.406 0.2618 -1.0342 0.3974 21073TIP3 H124728 5.291 1.120 9.347 -0.1592 -0.7674 -0.2613 21073TIP3 H224729 5.224 1.097 9.481 0.7962 -1.3996 0.1185 21074TIP3 OH224730 10.880 1.454 10.452 -0.0613 -0.2355 0.0194 21074TIP3 H124731 10.797 1.441 10.406 -1.2272 -1.5715 2.2829 21074TIP3 H224732 10.872 1.540 10.494 -1.0893 -1.0501 1.5917 21075TIP3 OH224733 8.270 3.326 1.124 -0.2491 0.3100 -0.2193 21075TIP3 H124734 8.202 3.282 1.174 -1.7728 0.5446 -1.9587 21075TIP3 H224735 8.289 3.266 1.052 1.2939 0.3360 0.1221 21076TIP3 OH224736 8.203 1.350 1.647 0.3943 0.2622 -0.1645 21076TIP3 H124737 8.108 1.353 1.637 0.4120 3.4801 -0.4875 21076TIP3 H224738 8.235 1.419 1.589 2.9553 -0.7093 -0.0297 21077TIP3 OH224739 10.511 3.466 7.788 -0.1075 -0.0042 -0.1474 21077TIP3 H124740 10.509 3.370 7.786 -0.7948 -0.1438 2.8150 21077TIP3 H224741 10.451 3.492 7.718 -1.2667 -1.7763 0.1189 21078TIP3 OH224742 4.874 7.480 0.553 0.0964 0.0207 0.0342 21078TIP3 H124743 4.780 7.465 0.561 -0.7843 3.2783 -2.1272 21078TIP3 H224744 4.885 7.512 0.464 2.9309 1.8242 0.9243 21079TIP3 OH224745 3.400 10.928 9.858 0.3032 -0.5523 0.2467 21079TIP3 H124746 3.370 10.864 9.793 2.2841 0.8426 -2.2034 21079TIP3 H224747 3.480 10.890 9.895 3.1092 1.4038 -3.2156 21080TIP3 OH224748 6.657 12.084 10.247 0.0030 -0.4681 0.2428 21080TIP3 H124749 6.580 12.066 10.302 0.0284 0.3173 0.5510 21080TIP3 H224750 6.685 11.998 10.217 -1.1058 -0.7568 -0.0296 21081TIP3 OH224751 7.838 0.842 3.535 0.1380 -0.0977 0.2564 21081TIP3 H124752 7.775 0.892 3.587 0.0534 -0.3870 0.4360 21081TIP3 H224753 7.864 0.770 3.592 -1.9769 -2.0028 -1.0221 21082TIP3 OH224754 9.679 6.626 10.332 0.5261 -0.0845 -0.4655 21082TIP3 H124755 9.688 6.532 10.315 2.7245 -1.3059 5.2806 21082TIP3 H224756 9.586 6.637 10.354 0.5927 -1.3465 0.5353 21083TIP3 OH224757 1.559 10.863 2.406 0.0092 0.0874 0.2260 21083TIP3 H124758 1.530 10.858 2.497 0.9987 0.5561 0.5830 21083TIP3 H224759 1.532 10.951 2.377 -0.4762 -0.1327 -0.0008 21084TIP3 OH224760 7.306 10.420 10.010 -0.4522 0.1589 0.3303 21084TIP3 H124761 7.345 10.333 10.005 -1.5999 -0.3914 0.6440 21084TIP3 H224762 7.377 10.480 9.985 1.5694 -0.5353 3.7299 21085TIP3 OH224763 1.518 6.871 3.478 -0.4754 -0.0875 -0.2527 21085TIP3 H124764 1.492 6.837 3.564 1.8753 0.0039 0.5786 21085TIP3 H224765 1.534 6.964 3.493 2.2993 -0.4910 -0.0773 21086TIP3 OH224766 11.946 4.322 10.738 -0.7197 -0.0217 -0.4070 21086TIP3 H124767 11.926 4.345 10.648 1.5112 0.7437 -0.7862 21086TIP3 H224768 11.897 4.386 10.791 -0.2828 0.9962 -1.1887 21087TIP3 OH224769 4.503 1.953 10.425 -0.1112 -0.0924 -0.2365 21087TIP3 H124770 4.492 2.047 10.439 -0.7479 -0.3998 1.5886 21087TIP3 H224771 4.432 1.913 10.475 0.3503 -1.5641 -0.7123 21088TIP3 OH224772 8.386 2.377 9.346 -0.7984 0.6987 0.1683 21088TIP3 H124773 8.418 2.332 9.424 -1.1022 0.6059 0.2428 21088TIP3 H224774 8.421 2.327 9.272 2.3547 2.6782 0.1253 21089TIP3 OH224775 8.346 0.603 1.077 0.1879 0.1800 -0.2575 21089TIP3 H124776 8.375 0.540 1.011 0.5769 -0.1512 0.2178 21089TIP3 H224777 8.252 0.588 1.086 0.0199 0.6508 -1.1765 21090TIP3 OH224778 9.433 8.091 1.336 -0.4036 0.8409 -0.1397 21090TIP3 H124779 9.526 8.085 1.357 -0.6253 -0.0425 0.6615 21090TIP3 H224780 9.429 8.073 1.242 0.2882 1.6238 -0.3396 21091TIP3 OH224781 6.103 10.369 1.819 -0.3641 0.0164 0.5678 21091TIP3 H124782 6.130 10.287 1.861 0.0388 0.5029 1.2872 21091TIP3 H224783 6.020 10.391 1.859 -0.1518 0.2986 0.8562 21092TIP3 OH224784 3.045 5.684 10.104 0.2513 -0.1612 -0.4385 21092TIP3 H124785 3.012 5.767 10.071 -0.7457 -0.9086 -1.3864 21092TIP3 H224786 3.006 5.618 10.047 0.7574 -1.3104 0.4987 21093TIP3 OH224787 7.974 6.067 10.160 -0.5188 0.5051 0.5214 21093TIP3 H124788 7.990 6.148 10.112 1.2845 1.0956 1.9818 21093TIP3 H224789 7.891 6.081 10.206 -1.2332 0.7049 -0.8082 21094TIP3 OH224790 0.428 2.691 3.077 -0.0778 -0.6244 -0.2378 21094TIP3 H124791 0.341 2.656 3.060 -0.3523 -0.6773 1.1282 21094TIP3 H224792 0.413 2.770 3.129 0.6923 -1.6026 1.5968 21095TIP3 OH224793 5.317 11.740 3.608 0.0601 0.0860 -0.3144 21095TIP3 H124794 5.240 11.688 3.633 0.8891 -0.2050 1.8388 21095TIP3 H224795 5.281 11.826 3.584 -0.9519 -0.0639 0.5972 21096TIP3 OH224796 11.801 10.864 9.588 -0.3697 0.1830 -0.2121 21096TIP3 H124797 11.720 10.826 9.621 0.7947 -2.6078 -0.3166 21096TIP3 H224798 11.861 10.862 9.663 -0.3840 2.4658 -0.0591 21097TIP3 OH224799 1.178 6.872 0.375 -0.7297 -0.1436 0.2498 21097TIP3 H124800 1.212 6.800 0.323 0.0633 0.6792 -0.3806 21097TIP3 H224801 1.254 6.906 0.422 -0.9103 0.8838 -0.1818 21098TIP3 OH224802 6.381 4.950 1.842 0.7224 0.5308 0.4394 21098TIP3 H124803 6.325 4.919 1.913 1.6757 1.3196 1.5729 21098TIP3 H224804 6.392 5.044 1.860 2.7599 0.3126 0.5207 21099TIP3 OH224805 3.308 12.147 10.986 0.0978 0.0827 0.1402 21099TIP3 H124806 3.318 0.034 10.908 0.0973 0.1296 0.1732 21099TIP3 H224807 3.297 0.041 11.058 0.6930 0.0543 0.2601 21100TIP3 OH224808 0.062 2.458 10.587 0.0796 0.1868 -0.3877 21100TIP3 H124809 0.016 2.450 10.503 0.2396 -0.5200 -0.4114 21100TIP3 H224810 0.057 2.371 10.626 -1.0769 0.7975 0.9216 21101TIP3 OH224811 0.269 8.058 10.635 0.1935 0.5374 0.0422 21101TIP3 H124812 0.363 8.065 10.615 0.1187 0.7776 -0.2259 21101TIP3 H224813 0.266 8.047 10.730 0.5319 -0.2191 -0.0220 21102TIP3 OH224814 8.464 4.609 3.018 0.3563 0.5650 -0.5280 21102TIP3 H124815 8.526 4.542 3.048 -0.0400 0.4711 0.0837 21102TIP3 H224816 8.472 4.679 3.082 -0.1456 0.5695 -0.4726 21103TIP3 OH224817 8.706 3.002 1.280 -0.4137 0.7271 0.2647 21103TIP3 H124818 8.658 3.053 1.215 -1.2411 0.3214 0.5556 21103TIP3 H224819 8.657 2.921 1.289 1.7451 -0.9000 -1.3947 21104TIP3 OH224820 4.487 9.006 1.171 0.0715 -0.2730 0.3197 21104TIP3 H124821 4.411 8.949 1.158 0.3754 -0.7669 0.6665 21104TIP3 H224822 4.480 9.035 1.262 -0.5403 0.9383 -0.0892 21105TIP3 OH224823 4.176 3.713 1.922 -0.0013 0.4175 0.0643 21105TIP3 H124824 4.126 3.792 1.944 -1.0180 -0.3895 0.7285 21105TIP3 H224825 4.210 3.682 2.006 0.8184 0.4130 -0.2594 21106TIP3 OH224826 4.380 6.357 10.661 -0.3753 0.2507 0.6114 21106TIP3 H124827 4.405 6.351 10.569 0.6459 -0.7246 0.9275 21106TIP3 H224828 4.285 6.370 10.660 -0.0680 2.7914 -0.6125 21107TIP3 OH224829 6.938 5.965 0.268 -0.2185 0.1578 0.0143 21107TIP3 H124830 7.018 5.958 0.320 -0.2817 -0.5415 0.0313 21107TIP3 H224831 6.890 5.884 0.287 0.8766 -1.3545 -2.9407 21108TIP3 OH224832 11.926 4.389 2.293 0.0564 0.0097 -0.9899 21108TIP3 H124833 12.018 4.391 2.322 0.4399 1.3087 -2.1849 21108TIP3 H224834 11.930 4.411 2.200 -1.4305 -0.5291 -1.2026 21109TIP3 OH224835 1.719 8.499 1.641 -0.0515 -0.0422 -0.1172 21109TIP3 H124836 1.792 8.448 1.606 -0.8434 -1.5578 0.3226 21109TIP3 H224837 1.758 8.550 1.712 0.6605 -0.5344 -0.1395 21110TIP3 OH224838 9.603 4.829 9.344 -0.2884 -0.4333 0.2002 21110TIP3 H124839 9.543 4.891 9.302 -1.3593 -0.1178 2.0814 21110TIP3 H224840 9.593 4.846 9.437 2.7416 -0.3833 0.6215 21111TIP3 OH224841 7.945 11.622 8.304 -0.1030 -0.1823 0.2098 21111TIP3 H124842 7.924 11.674 8.381 -1.6598 0.7941 -0.8134 21111TIP3 H224843 7.999 11.679 8.250 -0.5645 -0.1609 -0.2378 21112TIP3 OH224844 7.621 10.530 10.877 -0.2195 0.1870 -0.1255 21112TIP3 H124845 7.581 10.537 10.964 -2.9937 -0.6344 -1.2416 21112TIP3 H224846 7.705 10.487 10.894 -0.9900 -0.6160 2.0881 21113TIP3 OH224847 8.750 3.844 4.212 -0.0904 -0.5686 -0.5304 21113TIP3 H124848 8.752 3.938 4.193 -0.4961 -0.2716 0.8075 21113TIP3 H224849 8.694 3.808 4.143 -1.1999 0.4087 -0.1867 21114TIP3 OH224850 11.169 10.800 1.234 -0.2716 0.5183 0.2603 21114TIP3 H124851 11.160 10.729 1.171 -1.4571 1.0037 -0.1572 21114TIP3 H224852 11.251 10.782 1.280 0.8905 0.4048 -1.7299 21115TIP3 OH224853 3.812 5.413 10.140 -0.3628 -0.3641 0.5279 21115TIP3 H124854 3.782 5.325 10.117 -1.6391 0.4040 -0.9225 21115TIP3 H224855 3.746 5.445 10.201 -1.1217 0.3475 -0.6191 21116TIP3 OH224856 2.949 2.330 2.517 0.0677 -0.6214 0.2706 21116TIP3 H124857 2.860 2.298 2.529 0.2240 -0.6173 1.6747 21116TIP3 H224858 2.998 2.254 2.484 -0.2118 -0.9619 0.6305 21117TIP3 OH224859 5.654 7.941 1.009 -0.0603 -0.1198 -0.1943 21117TIP3 H124860 5.622 8.027 0.981 0.4870 -0.1622 -1.0135 21117TIP3 H224861 5.719 7.961 1.076 1.2221 0.2473 -1.4693 21118TIP3 OH224862 9.412 1.299 10.748 -0.2409 0.4237 -0.0765 21118TIP3 H124863 9.460 1.255 10.678 -1.2779 1.1975 -1.3015 21118TIP3 H224864 9.387 1.383 10.711 -1.2036 0.6660 1.0746 21119TIP3 OH224865 2.585 10.697 3.293 0.0785 0.3109 0.4837 21119TIP3 H124866 2.569 10.757 3.220 -0.5207 0.6838 0.9051 21119TIP3 H224867 2.677 10.674 3.285 -0.3334 -0.9300 -1.3315 21120TIP3 OH224868 3.462 8.261 2.640 -0.2677 0.0072 -0.2425 21120TIP3 H124869 3.479 8.347 2.678 0.5752 -0.1125 -0.3228 21120TIP3 H224870 3.396 8.277 2.572 1.2452 0.9196 -1.5591 21121TIP3 OH224871 10.049 8.849 8.065 0.1698 -0.2587 -0.6856 21121TIP3 H124872 10.130 8.801 8.046 0.1415 -0.4828 -0.2529 21121TIP3 H224873 10.076 8.919 8.125 -0.0759 -0.7958 0.0706 21122TIP3 OH224874 4.156 4.007 2.469 -0.6317 0.6121 0.3328 21122TIP3 H124875 4.217 3.960 2.524 -0.8610 -0.3754 -0.2378 21122TIP3 H224876 4.164 4.099 2.496 -1.0210 0.1149 2.2659 21123TIP3 OH224877 1.076 3.729 10.337 -0.3065 0.0887 0.2771 21123TIP3 H124878 1.150 3.760 10.285 0.4899 -0.6308 0.9592 21123TIP3 H224879 1.004 3.788 10.313 0.4126 0.6477 -0.5753 21124TIP3 OH224880 1.400 8.256 9.067 0.5637 -0.5080 -0.3078 21124TIP3 H124881 1.459 8.229 9.138 -0.1093 2.6766 1.6512 21124TIP3 H224882 1.435 8.340 9.037 -1.2055 -0.0638 -1.2617 21125TIP3 OH224883 5.288 7.180 1.991 -0.4238 -0.2675 0.4340 21125TIP3 H124884 5.223 7.211 2.054 0.4036 -0.9946 1.6791 21125TIP3 H224885 5.297 7.086 2.010 0.7468 -0.2389 0.0596 21126TIP3 OH224886 7.772 7.871 2.580 0.4765 0.6336 -0.2773 21126TIP3 H124887 7.784 7.778 2.563 0.7744 0.4482 0.8555 21126TIP3 H224888 7.860 7.903 2.602 0.1905 0.9087 0.5157 21127TIP3 OH224889 7.592 2.534 9.271 0.0620 -0.2211 -0.4647 21127TIP3 H124890 7.575 2.552 9.364 -2.0899 1.2380 -1.0473 21127TIP3 H224891 7.667 2.475 9.271 1.3183 1.2053 2.1226 21128TIP3 OH224892 4.786 2.465 8.407 0.5214 -0.4084 0.0274 21128TIP3 H124893 4.699 2.497 8.431 1.4570 1.7964 0.7908 21128TIP3 H224894 4.842 2.490 8.480 2.1260 -0.1113 -1.2382 21129TIP3 OH224895 5.608 5.424 8.831 0.4487 0.7945 0.1585 21129TIP3 H124896 5.524 5.462 8.807 -0.7942 -1.8770 -0.0583 21129TIP3 H224897 5.648 5.397 8.748 -0.7804 -2.3127 0.4495 21130TIP3 OH224898 6.434 5.821 2.139 -0.0681 0.4834 0.1566 21130TIP3 H124899 6.415 5.915 2.131 -2.3835 0.0742 0.2827 21130TIP3 H224900 6.408 5.784 2.055 -0.3991 -0.2266 0.5710 21131TIP3 OH224901 7.848 10.667 0.170 -0.2701 -0.9335 -0.6279 21131TIP3 H124902 7.778 10.732 0.171 0.8222 0.2678 -0.3557 21131TIP3 H224903 7.875 10.662 0.078 1.7116 1.3474 -0.2691 21132TIP3 OH224904 12.072 9.199 8.983 -0.2910 -0.3953 -0.0722 21132TIP3 H124905 12.132 9.221 9.054 0.3196 2.3747 -1.3229 21132TIP3 H224906 12.005 9.144 9.024 2.0205 -2.0541 1.7721 21133TIP3 OH224907 2.041 2.603 1.053 -0.6539 0.2965 -0.2095 21133TIP3 H124908 1.980 2.530 1.042 0.2953 -1.2504 3.4554 21133TIP3 H224909 1.988 2.672 1.092 -0.6169 -0.1096 0.5707 21134TIP3 OH224910 7.986 8.321 1.077 0.1445 -0.0464 0.0827 21134TIP3 H124911 7.956 8.232 1.096 1.9510 -0.4204 1.4635 21134TIP3 H224912 8.049 8.310 1.006 -0.0156 0.1957 -0.0962 21135TIP3 OH224913 2.127 5.231 1.796 -0.1983 0.5438 -0.4177 21135TIP3 H124914 2.116 5.302 1.860 1.1127 1.3429 -1.0301 21135TIP3 H224915 2.044 5.183 1.800 -1.7224 2.9235 -0.9588 21136TIP3 OH224916 10.295 7.076 1.800 -0.7129 0.4047 -0.0928 21136TIP3 H124917 10.278 7.170 1.806 -1.5694 0.2103 0.6794 21136TIP3 H224918 10.215 7.040 1.762 -1.1921 -0.2564 1.5084 21137TIP3 OH224919 2.992 4.109 2.729 0.4988 0.0495 0.1433 21137TIP3 H124920 3.073 4.133 2.683 0.6059 0.8127 0.7190 21137TIP3 H224921 3.011 4.124 2.821 -0.4189 0.5924 0.2580 21138TIP3 OH224922 10.465 4.099 9.440 0.0763 -0.1447 0.1023 21138TIP3 H124923 10.559 4.094 9.423 0.3520 0.0777 1.4196 21138TIP3 H224924 10.448 4.027 9.501 -1.2260 -2.1669 -2.4532 21139TIP3 OH224925 10.881 9.284 3.709 -0.1519 -0.1303 -0.0246 21139TIP3 H124926 10.946 9.216 3.727 1.1628 1.0759 -0.0651 21139TIP3 H224927 10.848 9.264 3.621 1.6075 0.3346 -0.8231 21140TIP3 OH224928 4.918 6.943 2.696 0.4029 -0.1207 0.1633 21140TIP3 H124929 4.983 7.001 2.734 0.1709 -0.1730 0.6468 21140TIP3 H224930 4.969 6.874 2.653 0.6605 -0.5633 1.1701 21141TIP3 OH224931 10.482 5.180 4.114 0.7390 0.7256 0.0069 21141TIP3 H124932 10.469 5.269 4.081 -2.7780 0.0284 -0.9150 21141TIP3 H224933 10.527 5.135 4.042 -0.2289 1.0415 -0.8195 21142TIP3 OH224934 11.278 9.350 9.957 -0.1171 0.2331 -0.0221 21142TIP3 H124935 11.327 9.272 9.929 0.7499 1.0274 -0.7913 21142TIP3 H224936 11.310 9.420 9.899 -1.8505 0.8823 -0.2471 21143TIP3 OH224937 4.407 11.735 8.506 -0.1282 -0.5213 -0.0362 21143TIP3 H124938 4.365 11.683 8.438 -1.7778 0.6797 0.0124 21143TIP3 H224939 4.338 11.753 8.569 0.8509 0.1992 0.8774 21144TIP3 OH224940 11.425 2.921 0.409 0.2974 -0.2295 -0.7099 21144TIP3 H124941 11.453 2.842 0.455 -0.0809 -0.6814 -1.2512 21144TIP3 H224942 11.489 2.988 0.436 0.7729 -0.7782 -0.4575 21145TIP3 OH224943 4.018 4.257 9.185 -0.2846 0.4075 -0.6230 21145TIP3 H124944 4.023 4.272 9.279 0.0138 -0.6826 -0.4526 21145TIP3 H224945 4.094 4.204 9.165 -1.5957 -1.4042 -1.0531 21146TIP3 OH224946 5.311 8.675 8.361 -0.4840 -0.5204 0.5808 21146TIP3 H124947 5.299 8.590 8.318 -0.9268 -0.3146 0.2863 21146TIP3 H224948 5.359 8.655 8.441 1.8712 -0.7035 -0.7977 21147TIP3 OH224949 3.546 11.839 0.764 -0.1040 0.4325 0.3020 21147TIP3 H124950 3.495 11.920 0.765 1.3930 1.4086 0.5464 21147TIP3 H224951 3.486 11.774 0.801 -1.4878 1.3141 -0.2910 21148TIP3 OH224952 2.358 7.685 9.558 0.4483 0.4864 -0.1248 21148TIP3 H124953 2.262 7.676 9.560 0.6260 -2.2396 -0.2334 21148TIP3 H224954 2.376 7.761 9.613 -1.8212 1.8493 -1.1260 21149TIP3 OH224955 4.227 4.680 7.858 0.0309 0.5008 -0.0856 21149TIP3 H124956 4.141 4.720 7.845 -0.3358 -0.1895 0.1752 21149TIP3 H224957 4.282 4.719 7.789 -0.6916 0.3648 -0.7569 21150TIP3 OH224958 8.229 9.713 0.698 0.1841 -0.0851 -0.1626 21150TIP3 H124959 8.178 9.769 0.640 1.0503 -0.2173 -1.0565 21150TIP3 H224960 8.190 9.728 0.785 -1.0457 0.1941 -0.7414 21151TIP3 OH224961 9.339 11.918 8.707 0.1428 -0.5298 0.8379 21151TIP3 H124962 9.247 11.939 8.695 0.2735 -0.5187 -0.2776 21151TIP3 H224963 9.339 11.828 8.740 -0.2504 -1.9041 -2.4580 21152TIP3 OH224964 10.214 7.528 1.243 -0.6876 -0.0104 -0.1518 21152TIP3 H124965 10.192 7.598 1.181 -1.4125 -0.0676 0.0356 21152TIP3 H224966 10.310 7.521 1.238 -0.7712 -0.4128 -1.6890 21153TIP3 OH224967 10.722 5.808 8.843 0.1061 -0.0673 0.2499 21153TIP3 H124968 10.639 5.818 8.890 -0.4060 -1.2255 -0.3865 21153TIP3 H224969 10.723 5.881 8.781 0.6742 1.3392 1.8330 21154TIP3 OH224970 4.673 6.363 9.555 -0.4439 -0.3750 0.1520 21154TIP3 H124971 4.748 6.311 9.584 -0.3057 -1.3747 -1.8328 21154TIP3 H224972 4.609 6.298 9.525 -1.3336 0.5290 0.0440 21155TIP3 OH224973 8.376 2.016 2.347 -0.5874 -0.6543 -0.1337 21155TIP3 H124974 8.371 1.941 2.406 -1.3950 -0.0660 0.5726 21155TIP3 H224975 8.453 2.065 2.377 -0.5094 -0.7957 -0.1004 21156TIP3 OH224976 10.936 9.608 7.315 -0.5974 -0.1460 0.3608 21156TIP3 H124977 10.860 9.575 7.363 -1.3493 -0.0232 -0.7002 21156TIP3 H224978 10.994 9.643 7.383 0.2806 -3.5543 1.5817 21157TIP3 OH224979 10.773 6.702 6.505 -0.3032 -0.2152 -1.0334 21157TIP3 H124980 10.793 6.629 6.446 0.5049 0.5128 -1.6866 21157TIP3 H224981 10.851 6.757 6.503 -0.0827 -0.3737 1.0609 21158TIP3 OH224982 0.366 3.726 0.172 0.1586 -0.4042 -0.6068 21158TIP3 H124983 0.386 3.817 0.193 0.3809 0.4177 -3.9045 21158TIP3 H224984 0.451 3.684 0.160 0.0451 -0.6434 -0.5930 21159TIP3 OH224985 0.194 5.672 9.303 -0.4541 -0.0770 -0.0144 21159TIP3 H124986 0.171 5.752 9.351 -2.4193 0.3818 -1.6103 21159TIP3 H224987 0.212 5.702 9.214 1.7684 -1.0877 0.0213 21160TIP3 OH224988 6.531 0.347 2.156 -0.1873 -0.1633 -0.1928 21160TIP3 H124989 6.516 0.253 2.160 0.8828 -0.3695 -0.6727 21160TIP3 H224990 6.458 0.382 2.105 -0.6937 -0.7021 0.1605 21161TIP3 OH224991 11.806 7.239 1.322 0.7743 -0.2008 -0.0478 21161TIP3 H124992 11.847 7.184 1.389 1.4568 -1.2655 -1.2969 21161TIP3 H224993 11.731 7.188 1.292 0.3073 0.3983 0.0889 21162TIP3 OH224994 6.425 10.853 9.596 0.5722 1.0561 0.0640 21162TIP3 H124995 6.467 10.938 9.609 -1.4370 2.0246 0.6263 21162TIP3 H224996 6.400 10.825 9.684 -1.5269 1.4132 -0.3505 21163TIP3 OH224997 1.933 10.607 8.952 -0.1000 -0.2111 0.6852 21163TIP3 H124998 1.993 10.681 8.947 -0.9449 0.4476 0.0121 21163TIP3 H224999 1.954 10.564 9.035 1.2014 0.0754 0.5171 21164TIP3 OH225000 8.000 7.571 10.198 -0.2621 -0.0115 -0.1978 21164TIP3 H125001 7.991 7.476 10.192 -2.2384 -0.0024 1.6277 21164TIP3 H225002 7.911 7.605 10.189 -0.1855 1.3533 2.7759 21165TIP3 OH225003 9.872 4.058 0.251 0.0000 0.2744 -0.4377 21165TIP3 H125004 9.918 3.978 0.277 3.0391 1.5139 -1.5977 21165TIP3 H225005 9.870 4.112 0.330 0.5295 0.1847 -0.3625 21166TIP3 OH225006 0.079 6.430 2.335 0.1033 0.3828 -0.2956 21166TIP3 H125007 0.175 6.433 2.337 0.1716 -0.2333 -1.5707 21166TIP3 H225008 0.054 6.408 2.425 1.1632 0.3080 -0.0049 21167TIP3 OH225009 0.676 9.359 8.109 0.0287 0.4920 0.6578 21167TIP3 H125010 0.631 9.432 8.151 -1.6408 0.3515 -0.7598 21167TIP3 H225011 0.632 9.349 8.025 0.0877 -2.2309 0.8458 21168TIP3 OH225012 3.005 8.815 0.600 0.1663 0.2377 0.5046 21168TIP3 H125013 2.987 8.847 0.512 1.0189 -1.1764 -0.2190 21168TIP3 H225014 2.920 8.820 0.645 -0.6414 -0.4005 -0.8655 21169TIP3 OH225015 7.991 8.367 8.481 -0.5667 -0.1658 0.3156 21169TIP3 H125016 8.020 8.294 8.427 -1.5474 -1.2892 1.2570 21169TIP3 H225017 7.947 8.326 8.556 -0.6289 1.3718 1.1683 21170TIP3 OH225018 9.048 0.242 1.141 0.6793 -0.3868 0.0418 21170TIP3 H125019 9.057 0.147 1.155 2.3072 -0.2347 0.2227 21170TIP3 H225020 9.041 0.251 1.046 0.6407 -0.6819 0.0152 21171TIP3 OH225021 7.019 9.954 2.394 0.0800 -0.6397 -0.3068 21171TIP3 H125022 7.018 10.049 2.383 -2.1272 -0.4766 0.7485 21171TIP3 H225023 7.111 9.932 2.408 0.7057 1.2405 -1.2457 21172TIP3 OH225024 2.511 0.126 0.115 0.0890 0.1816 0.3904 21172TIP3 H125025 2.562 0.056 0.157 1.6243 0.0823 -1.4631 21172TIP3 H225026 2.561 0.205 0.133 -0.4725 0.4771 0.6535 21173TIP3 OH225027 6.522 4.614 8.934 0.3405 -0.2193 -0.0219 21173TIP3 H125028 6.486 4.700 8.912 0.3857 -0.0757 0.4552 21173TIP3 H225029 6.535 4.571 8.850 -2.2761 -0.8276 -0.1835 21174TIP3 OH225030 7.374 4.626 2.160 -0.0009 0.0495 0.2476 21174TIP3 H125031 7.290 4.669 2.148 -0.5490 -0.3571 2.2459 21174TIP3 H225032 7.363 4.540 2.119 -1.7210 -1.2298 3.0690 21175TIP3 OH225033 3.574 0.082 3.717 0.1192 0.6059 1.0432 21175TIP3 H125034 3.548 12.158 3.724 -1.8581 0.9761 -0.7442 21175TIP3 H225035 3.503 0.131 3.758 -0.0193 1.4354 -0.1340 21176TIP3 OH225036 9.657 3.763 1.159 -0.0448 -0.3242 -0.3154 21176TIP3 H125037 9.602 3.711 1.100 -1.1594 -1.8925 1.9508 21176TIP3 H225038 9.612 3.847 1.166 -1.6975 -1.2417 0.7145 21177TIP3 OH225039 10.847 3.876 2.632 -0.2681 0.2627 0.2455 21177TIP3 H125040 10.802 3.798 2.666 0.9493 -0.6665 -0.1734 21177TIP3 H225041 10.821 3.880 2.540 0.9781 -0.6662 -0.1689 21178TIP3 OH225042 6.254 8.933 10.031 0.5760 0.5755 0.0467 21178TIP3 H125043 6.331 8.974 9.990 1.3670 -0.3195 0.5980 21178TIP3 H225044 6.291 8.875 10.098 -0.4884 -1.1334 -0.7795 21179TIP3 OH225045 0.405 8.944 0.431 0.0105 -0.3105 0.5070 21179TIP3 H125046 0.432 9.016 0.487 -1.9401 -0.0493 1.1740 21179TIP3 H225047 0.311 8.957 0.418 -0.3114 -2.4604 0.2561 21180TIP3 OH225048 0.757 9.419 9.994 0.4348 0.2793 -0.0624 21180TIP3 H125049 0.685 9.450 10.050 0.2632 0.9410 -0.6470 21180TIP3 H225050 0.833 9.415 10.053 0.0702 0.2002 0.4050 21181TIP3 OH225051 4.813 0.206 9.937 0.4106 -0.9603 0.1421 21181TIP3 H125052 4.718 0.203 9.924 0.3238 -0.2107 0.5332 21181TIP3 H225053 4.842 0.278 9.882 0.4675 0.1212 1.5231 21182TIP3 OH225054 4.002 1.021 0.170 0.2099 0.2001 0.0257 21182TIP3 H125055 4.033 1.075 0.097 -0.2854 -1.1349 -1.2201 21182TIP3 H225056 4.083 0.984 0.208 0.3771 -2.2193 -2.3835 21183TIP3 OH225057 7.512 6.781 0.879 0.4757 -0.1249 -0.2347 21183TIP3 H125058 7.458 6.837 0.935 2.1131 -1.0107 2.4374 21183TIP3 H225059 7.525 6.832 0.799 -1.5419 1.4643 0.3613 21184TIP3 OH225060 4.976 7.176 3.038 -0.0857 0.5250 0.5962 21184TIP3 H125061 4.922 7.212 3.109 -2.2123 -1.3303 0.0182 21184TIP3 H225062 5.001 7.088 3.069 1.7517 0.9201 0.3719 21185TIP3 OH225063 0.031 8.645 0.317 0.3806 -0.1022 -0.0456 21185TIP3 H125064 12.165 8.558 0.295 1.1202 -0.0204 -1.6075 21185TIP3 H225065 12.133 8.681 0.377 -1.6346 -0.4672 -1.9105 21186TIP3 OH225066 9.916 7.999 1.877 0.5750 0.0702 -0.5870 21186TIP3 H125067 9.881 8.087 1.863 1.4498 0.2811 -1.5724 21186TIP3 H225068 9.883 7.974 1.963 -0.5590 0.9306 -0.7519 21187TIP3 OH225069 11.669 5.666 6.848 0.0273 0.1371 0.2741 21187TIP3 H125070 11.603 5.626 6.903 -0.7720 -2.1547 -2.1181 21187TIP3 H225071 11.747 5.612 6.861 -0.3253 -0.7771 -1.1059 21188TIP3 OH225072 9.203 3.618 0.221 0.2065 -0.1237 -0.2764 21188TIP3 H125073 9.151 3.624 0.141 0.4691 1.4231 -0.3726 21188TIP3 H225074 9.285 3.662 0.199 0.0418 0.8687 1.0008 21189TIP3 OH225075 7.982 10.611 9.238 0.1553 0.3091 0.2156 21189TIP3 H125076 8.033 10.623 9.157 -0.9831 -1.7359 -0.8815 21189TIP3 H225077 8.020 10.534 9.279 -2.1004 -1.4403 -0.7694 21190TIP3 OH225078 3.915 3.396 9.406 0.5568 0.5936 -0.6257 21190TIP3 H125079 3.936 3.442 9.488 0.1474 -0.8294 0.3238 21190TIP3 H225080 3.933 3.460 9.337 1.8822 1.5093 0.5090 21191TIP3 OH225081 1.041 11.206 1.922 0.2780 -0.1436 -0.2487 21191TIP3 H125082 1.068 11.259 1.997 -0.7266 1.0033 -0.6741 21191TIP3 H225083 1.031 11.118 1.959 -0.8516 0.5176 1.1605 21192TIP3 OH225084 6.159 1.082 2.010 0.5468 -0.2155 0.3654 21192TIP3 H125085 6.136 0.993 2.035 0.4587 -0.2740 0.0827 21192TIP3 H225086 6.251 1.091 2.032 0.5468 -0.3656 0.4257 21193TIP3 OH225087 11.582 6.978 10.207 0.4466 0.4972 0.1512 21193TIP3 H125088 11.505 7.034 10.196 0.3496 0.6564 1.5239 21193TIP3 H225089 11.575 6.913 10.137 -0.3063 1.2207 -0.4517 21194TIP3 OH225090 7.902 4.174 2.766 -0.4690 0.1635 0.1563 21194TIP3 H125091 7.939 4.106 2.822 1.2036 -1.3365 -2.5462 21194TIP3 H225092 7.821 4.136 2.732 -0.9313 0.6470 0.6871 21195TIP3 OH225093 4.492 7.707 8.239 -0.6308 0.2986 -0.1942 21195TIP3 H125094 4.581 7.734 8.263 0.8119 -1.6281 -2.7956 21195TIP3 H225095 4.458 7.663 8.317 -0.1345 2.7477 1.5059 21196TIP3 OH225096 7.379 4.103 0.649 0.4822 0.1409 0.3994 21196TIP3 H125097 7.453 4.043 0.652 1.8743 1.8127 2.4455 21196TIP3 H225098 7.330 4.077 0.571 1.9267 -2.5008 0.2555 21197TIP3 OH225099 0.456 9.775 1.659 -0.3030 -0.1407 -0.4974 21197TIP3 H125100 0.409 9.843 1.708 0.2581 -0.5544 0.6585 21197TIP3 H225101 0.428 9.693 1.700 0.7851 -0.4427 -0.3387 21198TIP3 OH225102 2.015 1.132 9.827 -0.0340 0.6053 -0.3162 21198TIP3 H125103 1.948 1.076 9.867 -0.3113 1.5963 0.6535 21198TIP3 H225104 1.993 1.133 9.734 -0.4989 -0.2551 -0.2243 21199TIP3 OH225105 8.812 10.502 1.178 -0.4219 0.1181 -0.0662 21199TIP3 H125106 8.866 10.499 1.257 0.0153 0.6650 -0.3311 21199TIP3 H225107 8.839 10.425 1.128 0.9014 0.9491 -0.6806 21200TIP3 OH225108 7.305 4.041 8.212 0.1664 -0.0597 0.1197 21200TIP3 H125109 7.336 4.106 8.275 0.3949 -0.3529 0.3116 21200TIP3 H225110 7.355 4.059 8.133 0.9416 -0.6235 0.4722 21201TIP3 OH225111 0.420 8.958 9.067 -0.0649 0.0624 0.0050 21201TIP3 H125112 0.413 9.038 9.119 -1.9598 -0.0400 -0.0282 21201TIP3 H225113 0.329 8.934 9.047 0.4594 -2.0314 -0.1074 21202TIP3 OH225114 10.044 0.909 7.997 -0.1191 0.0754 0.2455 21202TIP3 H125115 10.101 0.873 7.929 0.8794 -2.2842 2.1590 21202TIP3 H225116 9.986 0.836 8.020 -1.2107 1.1876 1.0922 21203TIP3 OH225117 4.473 1.100 8.808 -0.2447 0.5755 -0.3974 21203TIP3 H125118 4.535 1.155 8.856 -0.2380 -0.4252 0.7841 21203TIP3 H225119 4.387 1.129 8.838 -0.2214 -0.8651 1.2440 21204TIP3 OH225120 1.378 10.403 1.370 -0.2156 -0.5031 0.3933 21204TIP3 H125121 1.427 10.341 1.315 -1.1081 -1.4892 0.6841 21204TIP3 H225122 1.286 10.384 1.351 -0.5363 -0.6183 1.9535 21205TIP3 OH225123 11.136 0.942 8.325 -0.5879 0.0324 -0.0330 21205TIP3 H125124 11.225 0.908 8.326 0.1813 1.9269 0.6769 21205TIP3 H225125 11.081 0.865 8.338 0.7505 -1.5518 -2.9403 21206TIP3 OH225126 5.781 0.781 8.704 -0.4348 -0.1888 0.0313 21206TIP3 H125127 5.703 0.736 8.736 0.8839 -2.8601 -0.2583 21206TIP3 H225128 5.854 0.724 8.730 1.4675 2.1598 0.2459 21207TIP3 OH225129 7.828 7.738 3.146 -0.4660 -0.5498 -0.2584 21207TIP3 H125130 7.872 7.653 3.144 -1.2048 -0.9479 0.1693 21207TIP3 H225131 7.873 7.789 3.078 -0.1266 -1.3317 -0.6382 21208TIP3 OH225132 4.872 4.201 9.407 -0.2940 -0.2308 0.1257 21208TIP3 H125133 4.827 4.236 9.484 0.6368 0.1146 0.5354 21208TIP3 H225134 4.854 4.265 9.338 -0.3183 -0.0190 0.3259 21209TIP3 OH225135 5.870 7.208 0.560 -0.5470 -0.3616 -0.9807 21209TIP3 H125136 5.856 7.290 0.513 1.3717 -1.6275 -4.1035 21209TIP3 H225137 5.965 7.199 0.565 -0.6902 -1.5270 1.0837 21210TIP3 OH225138 6.543 11.790 9.647 -0.1975 -0.2820 0.0809 21210TIP3 H125139 6.502 11.807 9.562 0.1378 -0.4182 -0.1066 21210TIP3 H225140 6.633 11.821 9.638 1.0607 -3.8052 -0.9250 21211TIP3 OH225141 4.671 7.844 8.574 0.3369 -0.0419 -0.5645 21211TIP3 H125142 4.639 7.761 8.610 -0.2016 -0.2939 -1.5771 21211TIP3 H225143 4.729 7.878 8.641 -0.2256 -0.7459 0.3097 21212TIP3 OH225144 3.138 11.432 7.120 -0.2861 0.4533 0.0470 21212TIP3 H125145 3.219 11.449 7.073 0.8263 0.8504 1.9766 21212TIP3 H225146 3.149 11.345 7.157 -0.0500 1.0784 1.5397 21213TIP3 OH225147 11.957 4.066 1.900 0.4120 0.5036 0.0525 21213TIP3 H125148 11.932 4.003 1.833 1.1716 0.5472 -0.2765 21213TIP3 H225149 11.967 4.148 1.853 -1.8365 1.2044 0.6721 21214TIP3 OH225150 1.027 3.047 0.045 -0.2889 -0.1510 0.8820 21214TIP3 H125151 1.074 3.051 0.128 2.7956 -1.3432 -0.6795 21214TIP3 H225152 1.051 3.128 0.000 -1.4793 0.2193 0.8808 21215TIP3 OH225153 8.444 3.346 10.309 0.0356 0.5315 0.2746 21215TIP3 H125154 8.496 3.419 10.274 0.8566 -0.1477 0.0318 21215TIP3 H225155 8.451 3.278 10.242 0.8660 -0.4629 1.3205 21216TIP3 OH225156 10.855 6.768 10.653 0.0716 -0.4037 -0.5569 21216TIP3 H125157 10.822 6.765 10.563 -0.2586 -1.2048 -0.4237 21216TIP3 H225158 10.945 6.736 10.645 0.2115 0.0183 -0.6712 21217TIP3 OH225159 3.787 0.060 3.155 0.0246 0.1845 0.1139 21217TIP3 H125160 3.801 0.093 3.067 2.3678 -0.8308 0.0325 21217TIP3 H225161 3.841 12.149 3.160 -1.1553 -0.5744 2.0181 21218TIP3 OH225162 8.478 0.603 1.644 0.5336 -0.4884 -0.6529 21218TIP3 H125163 8.469 0.511 1.666 0.0236 -0.2612 0.1288 21218TIP3 H225164 8.446 0.650 1.722 -0.7587 0.3512 -1.6587 21219TIP3 OH225165 0.220 1.270 9.840 -0.8036 0.4001 0.7366 21219TIP3 H125166 0.145 1.314 9.880 -0.5074 1.5388 0.1054 21219TIP3 H225167 0.215 1.293 9.747 0.0658 0.1213 0.6049 21220TIP3 OH225168 7.745 9.797 2.575 0.3186 -0.1388 -0.4420 21220TIP3 H125169 7.797 9.866 2.615 -0.2368 -0.7227 1.3902 21220TIP3 H225170 7.809 9.731 2.547 0.6618 -1.4532 2.9303 21221TIP3 OH225171 3.925 2.421 2.556 0.0533 0.1085 -0.0983 21221TIP3 H125172 3.838 2.384 2.543 -0.8748 1.4622 1.8329 21221TIP3 H225173 3.980 2.375 2.492 -1.8649 -1.4298 -0.7488 21222TIP3 OH225174 5.983 10.001 2.150 0.8593 0.0286 0.1105 21222TIP3 H125175 5.986 10.076 2.209 -0.2710 2.4525 -2.6413 21222TIP3 H225176 5.908 9.949 2.179 -0.1145 1.5484 0.4075 21223TIP3 OH225177 7.747 4.090 10.782 0.5721 -0.1491 0.6524 21223TIP3 H125178 7.653 4.099 10.767 0.7357 -1.2299 -1.5355 21223TIP3 H225179 7.755 4.046 10.866 -0.9045 -0.3209 0.7249 21224TIP3 OH225180 5.384 3.579 1.195 -0.0293 0.4389 0.1497 21224TIP3 H125181 5.445 3.505 1.192 -0.9737 -0.3305 -0.2535 21224TIP3 H225182 5.382 3.612 1.105 -2.7843 -1.6917 -0.6770 21225TIP3 OH225183 4.559 9.679 0.212 1.2556 -0.1776 -1.1080 21225TIP3 H125184 4.527 9.603 0.163 -1.0132 0.3569 -0.5475 21225TIP3 H225185 4.636 9.646 0.259 -0.2409 -2.4494 -0.0770 21226TIP3 OH225186 11.558 4.213 3.198 0.2578 0.2923 -0.1285 21226TIP3 H125187 11.553 4.250 3.286 2.5687 -1.0957 0.6425 21226TIP3 H225188 11.639 4.163 3.196 1.0072 1.3279 -3.4694 21227TIP3 OH225189 11.160 11.397 9.343 -0.6014 -0.5322 0.3113 21227TIP3 H125190 11.103 11.472 9.325 -1.2613 -0.9468 0.6390 21227TIP3 H225191 11.158 11.387 9.438 -2.1087 -2.1489 0.1803 21228TIP3 OH225192 1.471 5.511 8.291 0.2188 0.2565 0.2028 21228TIP3 H125193 1.523 5.440 8.329 -2.6194 -2.4396 -0.5495 21228TIP3 H225194 1.466 5.491 8.198 -0.9249 1.2232 0.0291 21229TIP3 OH225195 5.012 7.771 10.817 0.5615 0.1696 0.3033 21229TIP3 H125196 5.062 7.734 10.744 -1.5488 1.3122 -1.8716 21229TIP3 H225197 4.966 7.846 10.779 -2.0029 -0.1936 2.3741 21230TIP3 OH225198 2.357 9.763 0.628 0.3739 -0.1273 0.6647 21230TIP3 H125199 2.274 9.715 0.634 -0.4544 1.3146 1.2946 21230TIP3 H225200 2.340 9.834 0.565 1.2876 -0.1094 0.4191 21231TIP3 OH225201 4.942 3.660 0.201 -0.2616 0.4099 0.2357 21231TIP3 H125202 4.942 3.607 0.280 0.5104 0.3162 0.1804 21231TIP3 H225203 4.897 3.741 0.226 -0.1281 0.3322 0.7349 21232TIP3 OH225204 5.679 11.253 9.435 -0.4893 0.0812 0.3866 21232TIP3 H125205 5.609 11.240 9.499 -0.9224 0.0304 -0.0894 21232TIP3 H225206 5.634 11.258 9.351 0.1746 -1.1849 -0.0674 21233TIP3 OH225207 0.846 4.839 0.168 0.4178 0.0677 0.1018 21233TIP3 H125208 0.939 4.860 0.176 0.5471 -0.6841 0.7155 21233TIP3 H225209 0.826 4.852 0.076 1.3785 -0.6914 -0.2301 21234TIP3 OH225210 9.820 6.056 2.554 0.3167 0.4138 0.5701 21234TIP3 H125211 9.742 6.016 2.592 -1.0603 0.6204 -1.8437 21234TIP3 H225212 9.893 6.018 2.603 -1.2560 0.0742 2.7908 21235TIP3 OH225213 4.098 5.216 9.722 0.2509 -0.1071 0.4499 21235TIP3 H125214 4.067 5.227 9.632 -0.3503 -0.6550 0.5916 21235TIP3 H225215 4.142 5.299 9.742 -2.4343 1.3287 0.7752 21236TIP3 OH225216 9.442 9.185 7.852 -0.0117 0.3207 0.0561 21236TIP3 H125217 9.457 9.274 7.881 -1.0958 1.1091 -1.6491 21236TIP3 H225218 9.505 9.132 7.902 0.3563 1.9585 1.3957 21237TIP3 OH225219 10.346 10.398 0.230 -0.1641 0.3775 -0.1059 21237TIP3 H125220 10.286 10.398 0.304 -0.4190 -0.2008 -0.3060 21237TIP3 H225221 10.422 10.448 0.260 -0.8306 1.3013 0.0780 21238TIP3 OH225222 8.251 10.663 0.254 -0.3908 -0.6836 0.3326 21238TIP3 H125223 8.268 10.570 0.267 0.4568 -0.7017 -0.7573 21238TIP3 H225224 8.292 10.705 0.330 2.7072 -0.9392 -1.0299 21239TIP3 OH225225 7.030 8.915 8.917 0.3248 0.4195 0.4141 21239TIP3 H125226 7.087 8.914 8.840 0.0224 0.1318 0.1884 21239TIP3 H225227 7.088 8.939 8.989 1.0841 -1.3042 0.4536 21240TIP3 OH225228 7.881 10.104 1.106 0.4738 0.0573 0.4931 21240TIP3 H125229 7.827 10.071 1.035 -0.4422 -0.2960 1.3282 21240TIP3 H225230 7.958 10.048 1.106 -0.3294 -1.0840 0.8787 21241TIP3 OH225231 8.660 11.144 3.244 0.4200 -0.1872 -0.1652 21241TIP3 H125232 8.603 11.195 3.186 0.2313 -1.3553 -1.0601 21241TIP3 H225233 8.602 11.080 3.284 0.7863 -0.2033 0.3528 21242TIP3 OH225234 11.424 4.711 8.625 -0.2610 -0.1190 0.6375 21242TIP3 H125235 11.513 4.746 8.619 -0.4573 0.3782 0.5806 21242TIP3 H225236 11.402 4.685 8.536 -0.6275 0.9055 0.4160 21243TIP3 OH225237 2.243 2.321 9.061 -0.3798 -0.4545 0.0201 21243TIP3 H125238 2.235 2.314 8.965 -1.6546 0.2489 0.0555 21243TIP3 H225239 2.318 2.265 9.082 -0.3544 -0.9926 -1.3376 21244TIP3 OH225240 0.753 9.112 7.124 -0.9317 0.0223 0.3718 21244TIP3 H125241 0.804 9.136 7.201 -0.8594 -0.8127 0.5920 21244TIP3 H225242 0.717 9.025 7.145 2.0833 -1.9756 -1.9374 21245TIP3 OH225243 9.970 7.206 8.186 0.1691 0.6614 -0.3544 21245TIP3 H125244 10.058 7.236 8.208 -0.2183 1.2125 0.5209 21245TIP3 H225245 9.968 7.115 8.217 0.7007 0.3612 -1.1754 21246TIP3 OH225246 6.581 7.620 1.029 0.1152 0.0704 -0.0521 21246TIP3 H125247 6.573 7.712 1.003 -0.5436 0.1729 0.4888 21246TIP3 H225248 6.624 7.578 0.954 -2.1462 0.2573 -1.5651 21247TIP3 OH225249 2.297 11.853 0.133 0.5354 -0.0510 -0.3170 21247TIP3 H125250 2.255 11.877 0.216 -0.0405 1.7646 -1.0914 21247TIP3 H225251 2.250 11.775 0.104 -1.4803 1.1657 -0.5122 21248TIP3 OH225252 0.456 9.970 1.917 -0.8597 0.0097 0.1131 21248TIP3 H125253 0.538 10.013 1.942 0.8089 -2.5881 -0.4771 21248TIP3 H225254 0.421 10.024 1.847 2.6656 -0.8908 -2.6519 21249TIP3 OH225255 0.597 9.352 10.414 -0.1328 -0.3120 0.0085 21249TIP3 H125256 0.625 9.290 10.481 0.6248 0.3290 0.3040 21249TIP3 H225257 0.624 9.438 10.448 0.1104 0.0399 -1.0298 21250TIP3 OH225258 1.550 0.356 10.239 -0.2729 0.6876 -0.1361 21250TIP3 H125259 1.557 0.411 10.317 -1.3948 1.1472 -0.3286 21250TIP3 H225260 1.569 0.416 10.166 0.5541 0.3143 -0.2318 21251TIP3 OH225261 5.154 5.837 9.520 -0.2910 0.1150 -0.4477 21251TIP3 H125262 5.232 5.867 9.471 -0.3675 0.9924 -0.0610 21251TIP3 H225263 5.135 5.751 9.484 1.4178 -0.5314 0.0790 21252TIP3 OH225264 5.880 11.056 8.548 -0.2946 0.7469 -0.4590 21252TIP3 H125265 5.850 11.019 8.466 -0.5573 0.4705 -0.2395 21252TIP3 H225266 5.937 10.989 8.585 -0.9260 0.4720 0.0323 21253TIP3 OH225267 11.826 3.975 8.655 0.0717 0.0338 -0.0216 21253TIP3 H125268 11.820 4.063 8.618 2.7424 0.8486 1.2723 21253TIP3 H225269 11.752 3.928 8.616 -1.5923 2.8794 -0.5754 21254TIP3 OH225270 6.293 7.134 2.094 -0.1340 -0.8063 0.3221 21254TIP3 H125271 6.332 7.048 2.109 1.9363 0.2344 1.2754 21254TIP3 H225272 6.305 7.180 2.177 -0.5860 0.6526 -0.3923 21255TIP3 OH225273 1.408 9.879 7.397 -0.4947 -0.5922 0.7543 21255TIP3 H125274 1.340 9.946 7.389 0.4790 0.4675 0.9364 21255TIP3 H225275 1.430 9.857 7.307 -0.2969 -0.0844 0.6711 21256TIP3 OH225276 5.243 6.702 9.594 -0.1698 -0.1589 0.1483 21256TIP3 H125277 5.292 6.777 9.559 -1.2035 0.1738 -0.6331 21256TIP3 H225278 5.196 6.738 9.670 0.8482 -0.5035 0.9635 21257TIP3 OH225279 11.443 0.676 3.158 -0.4944 -0.1953 0.0506 21257TIP3 H125280 11.473 0.702 3.245 -1.1757 1.8829 -0.2916 21257TIP3 H225281 11.409 0.587 3.170 0.0818 -0.2171 1.7372 21258TIP3 OH225282 1.807 6.913 2.206 -0.3587 0.7031 0.2166 21258TIP3 H125283 1.772 6.859 2.136 -0.0808 -0.7952 1.1932 21258TIP3 H225284 1.805 7.002 2.171 1.1612 -0.1405 -2.2628 21259TIP3 OH225285 5.028 1.440 1.137 0.4121 0.6027 0.3373 21259TIP3 H125286 5.007 1.520 1.090 -1.1659 -0.9098 -1.7185 21259TIP3 H225287 5.120 1.449 1.161 0.7887 2.2207 -1.5195 21260TIP3 OH225288 8.464 0.141 0.413 -0.2755 -0.7311 -0.2195 21260TIP3 H125289 8.541 0.145 0.356 -0.2796 -1.8560 -0.3235 21260TIP3 H225290 8.390 0.133 0.353 -0.9450 3.7571 -0.3602 21261TIP3 OH225291 0.971 3.727 8.982 0.3233 0.6584 0.5274 21261TIP3 H125292 1.049 3.767 8.945 -0.1339 1.0656 -0.0158 21261TIP3 H225293 0.915 3.800 9.007 1.5255 0.5293 4.2363 21262TIP3 OH225294 10.216 9.930 8.390 0.3181 0.0834 -0.3879 21262TIP3 H125295 10.218 9.994 8.319 -0.7884 1.7650 1.0152 21262TIP3 H225296 10.192 9.848 8.347 -1.2544 1.2410 -1.8633 21263TIP3 OH225297 9.884 10.803 1.990 0.1125 0.0795 0.6053 21263TIP3 H125298 9.910 10.714 1.965 0.7997 0.5775 -0.5456 21263TIP3 H225299 9.902 10.855 1.912 1.0296 1.4879 1.7171 21264TIP3 OH225300 11.359 7.326 6.988 -0.7149 -0.1295 -0.4447 21264TIP3 H125301 11.405 7.403 6.956 -0.5795 -0.5686 -1.3270 21264TIP3 H225302 11.425 7.257 6.989 -0.4972 0.0495 1.5914 21265TIP3 OH225303 6.903 0.822 1.569 0.6780 -0.1343 0.0641 21265TIP3 H125304 6.863 0.736 1.564 -1.3908 0.7739 0.0324 21265TIP3 H225305 6.951 0.822 1.652 -0.5979 -0.7985 0.8267 21266TIP3 OH225306 11.798 8.400 7.741 -0.0554 0.6096 -0.6773 21266TIP3 H125307 11.707 8.414 7.768 -0.7534 -0.0079 -2.5513 21266TIP3 H225308 11.818 8.311 7.770 -0.2350 0.5470 -0.7423 21267TIP3 OH225309 2.585 1.069 0.536 -0.4955 -0.7890 0.2900 21267TIP3 H125310 2.571 1.160 0.560 -1.4568 -1.0092 0.5959 21267TIP3 H225311 2.507 1.023 0.566 0.0807 -1.7630 0.3633 21268TIP3 OH225312 0.330 3.031 8.443 -0.1107 0.5703 -0.8292 21268TIP3 H125313 0.415 3.064 8.413 -0.2454 2.1671 0.4621 21268TIP3 H225314 0.324 2.944 8.404 1.2956 1.1469 -2.4470 21269TIP3 OH225315 6.999 0.027 3.963 -0.0648 -0.6811 0.2736 21269TIP3 H125316 6.948 12.156 4.035 -0.9910 0.2115 0.1203 21269TIP3 H225317 6.963 0.114 3.952 0.6474 -0.4895 -0.7209 21270TIP3 OH225318 2.131 3.139 2.266 -0.0009 -0.2463 0.6650 21270TIP3 H125319 2.208 3.164 2.318 1.1642 -0.1119 -1.0599 21270TIP3 H225320 2.149 3.173 2.179 -1.3377 -1.5417 -0.1507 21271TIP3 OH225321 7.737 6.000 8.552 -0.2641 -0.3848 -0.0861 21271TIP3 H125322 7.827 6.015 8.579 0.1828 -0.1701 -1.5860 21271TIP3 H225323 7.743 5.975 8.460 -1.8020 0.8688 -0.5893 21272TIP3 OH225324 7.553 5.705 7.954 -0.3972 0.0598 0.2037 21272TIP3 H125325 7.573 5.777 7.895 1.2124 -1.5015 -1.3106 21272TIP3 H225326 7.465 5.677 7.930 0.8491 -1.7157 -2.9451 21273TIP3 OH225327 3.802 10.545 10.182 -0.1752 1.0076 0.5139 21273TIP3 H125328 3.750 10.625 10.191 -0.5705 0.7607 0.4214 21273TIP3 H225329 3.748 10.476 10.221 0.0563 0.7419 0.3641 21274TIP3 OH225330 5.406 3.366 8.570 -0.0927 -0.0318 0.7062 21274TIP3 H125331 5.402 3.277 8.606 1.6423 0.8309 3.2439 21274TIP3 H225332 5.405 3.423 8.646 2.1481 2.0130 -0.6503 21275TIP3 OH225333 4.201 5.161 4.016 -0.1334 -0.6521 0.0414 21275TIP3 H125334 4.287 5.120 4.031 0.3300 0.0909 -0.5274 21275TIP3 H225335 4.184 5.210 4.096 1.0720 1.0881 -0.6991 21276TIP3 OH225336 6.551 10.631 10.482 -0.2013 0.3825 -0.0017 21276TIP3 H125337 6.516 10.597 10.400 0.2728 -0.7545 0.2461 21276TIP3 H225338 6.486 10.608 10.548 0.2467 -0.3470 0.2093 21277TIP3 OH225339 3.099 1.088 4.045 0.4029 0.2124 -0.1519 21277TIP3 H125340 3.063 1.167 4.083 0.2409 -0.3772 0.9507 21277TIP3 H225341 3.054 1.016 4.089 2.1671 -0.5366 0.5580 21278TIP3 OH225342 7.410 7.699 9.773 0.3248 -0.0634 0.2758 21278TIP3 H125343 7.408 7.794 9.763 0.7401 -0.1515 -0.8384 21278TIP3 H225344 7.366 7.665 9.695 0.5249 -0.7930 0.4664 21279TIP3 OH225345 2.534 7.022 8.922 0.0800 0.2134 -0.2145 21279TIP3 H125346 2.622 6.985 8.919 -0.0687 -0.3060 1.0757 21279TIP3 H225347 2.530 7.067 9.006 -0.6994 0.7089 -0.5099 21280TIP3 OH225348 10.628 2.989 9.239 -0.3486 -0.5366 0.8030 21280TIP3 H125349 10.534 2.970 9.236 -0.6250 -0.0098 3.5684 21280TIP3 H225350 10.639 3.060 9.176 -2.0195 0.1313 1.2033 21281TIP3 OH225351 0.895 1.980 2.256 -0.5469 -0.4110 -0.2427 21281TIP3 H125352 0.950 1.998 2.179 1.2484 0.6286 1.1972 21281TIP3 H225353 0.829 2.050 2.254 0.3468 0.4638 -0.1062 21282TIP3 OH225354 4.916 11.564 3.896 -0.1246 0.0820 -0.0457 21282TIP3 H125355 4.875 11.503 3.957 1.0510 0.3316 1.0412 21282TIP3 H225356 4.874 11.648 3.914 -0.0099 0.0888 0.1908 21283TIP3 OH225357 2.639 2.532 1.224 -0.3883 0.1115 -0.0159 21283TIP3 H125358 2.667 2.624 1.224 1.9538 -0.5218 -0.8372 21283TIP3 H225359 2.606 2.517 1.312 2.1170 0.9731 1.1565 21284TIP3 OH225360 8.245 1.074 2.473 -0.0897 -0.6022 -0.2721 21284TIP3 H125361 8.193 1.036 2.544 0.6909 -0.1985 0.5326 21284TIP3 H225362 8.281 0.998 2.427 -1.4518 -0.8922 -0.9141 21285TIP3 OH225363 1.252 8.287 8.643 -0.5308 0.0105 -0.1958 21285TIP3 H125364 1.300 8.238 8.711 -0.8535 -0.5595 -0.3714 21285TIP3 H225365 1.313 8.355 8.616 -0.2063 -0.0691 0.3133 21286TIP3 OH225366 5.968 1.111 8.020 -0.6011 0.7344 -0.0284 21286TIP3 H125367 5.967 1.061 7.938 1.2910 -0.2822 0.5262 21286TIP3 H225368 5.994 1.199 7.994 2.0156 -0.0565 -0.3559 21287TIP3 OH225369 8.813 7.916 1.013 -0.0120 0.1036 -0.3561 21287TIP3 H125370 8.840 7.997 1.055 0.1420 -0.2541 0.2393 21287TIP3 H225371 8.849 7.847 1.068 2.0425 -0.4108 -2.1983 21288TIP3 OH225372 7.401 4.854 9.952 -0.0607 -0.4257 -0.2169 21288TIP3 H125373 7.321 4.805 9.970 -1.5676 2.0265 0.2845 21288TIP3 H225374 7.370 4.941 9.924 2.4347 0.4665 -0.4684 21289TIP3 OH225375 11.283 9.852 10.500 0.1612 -0.2025 -0.0152 21289TIP3 H125376 11.337 9.931 10.496 -0.8977 0.6184 0.9578 21289TIP3 H225377 11.319 9.801 10.572 -0.5883 0.5794 0.9661 21290TIP3 OH225378 1.791 6.610 1.006 0.5433 0.1332 -0.7074 21290TIP3 H125379 1.762 6.578 1.092 -1.1794 1.6158 -0.6798 21290TIP3 H225380 1.804 6.704 1.019 0.0541 0.4120 -2.1319 21291TIP3 OH225381 3.808 6.230 7.894 -0.1770 0.4352 0.8474 21291TIP3 H125382 3.772 6.275 7.971 0.2726 1.3998 0.5074 21291TIP3 H225383 3.731 6.199 7.847 -0.4413 -1.5324 2.4494 21292TIP3 OH225384 5.773 7.110 10.467 -0.1227 -0.4305 0.6145 21292TIP3 H125385 5.715 7.186 10.467 -0.4014 -0.6361 0.2467 21292TIP3 H225386 5.841 7.131 10.531 -1.0103 -0.4864 1.6136 21293TIP3 OH225387 2.491 7.708 9.332 0.2522 -0.5390 0.4326 21293TIP3 H125388 2.472 7.781 9.273 -1.3858 -0.9086 0.4509 21293TIP3 H225389 2.456 7.735 9.417 0.2536 -1.0567 0.6009 21294TIP3 OH225390 7.332 3.531 2.304 -0.1621 -0.5899 -0.0413 21294TIP3 H125391 7.248 3.513 2.346 -0.4579 0.8923 0.0530 21294TIP3 H225392 7.380 3.449 2.310 -1.3843 -1.2915 0.4180 21295TIP3 OH225393 3.221 0.563 10.421 0.3277 -0.3905 0.7684 21295TIP3 H125394 3.220 0.609 10.337 -0.9167 0.2857 1.1229 21295TIP3 H225395 3.286 0.610 10.473 1.2529 -0.9416 0.1179 21296TIP3 OH225396 0.297 2.429 7.857 0.1138 0.0495 -0.1789 21296TIP3 H125397 0.267 2.496 7.796 1.2567 1.2729 0.5656 21296TIP3 H225398 0.369 2.386 7.812 -0.4986 -0.5799 -0.5796 21297TIP3 OH225399 9.879 5.607 9.268 0.0007 -0.1239 0.4078 21297TIP3 H125400 9.810 5.540 9.268 0.3622 -0.6424 -2.3996 21297TIP3 H225401 9.915 5.603 9.179 -1.6497 5.5121 -0.9135 21298TIP3 OH225402 11.831 9.704 9.730 0.4875 -0.1966 -0.1765 21298TIP3 H125403 11.920 9.696 9.696 0.1953 0.5248 -1.1535 21298TIP3 H225404 11.828 9.642 9.803 1.3361 -1.3159 -1.0506 21299TIP3 OH225405 7.678 0.830 8.061 0.0985 0.2758 -0.0434 21299TIP3 H125406 7.640 0.917 8.064 -1.2954 -0.2865 -0.2344 21299TIP3 H225407 7.743 0.828 8.131 0.2206 1.4889 -0.1179 21300TIP3 OH225408 3.938 3.979 2.662 -0.5117 0.1980 -0.1060 21300TIP3 H125409 3.982 4.012 2.584 1.2322 0.0411 0.7532 21300TIP3 H225410 3.954 4.047 2.728 -0.0577 -0.6563 0.6844 21301TIP3 OH225411 0.677 10.458 9.507 -0.6739 0.4351 0.3313 21301TIP3 H125412 0.603 10.498 9.552 -1.1516 0.4267 -0.4230 21301TIP3 H225413 0.724 10.532 9.468 -1.5189 0.3104 -1.0067 21302TIP3 OH225414 11.168 6.850 2.864 0.3213 -0.1332 0.0627 21302TIP3 H125415 11.224 6.922 2.893 -1.2050 1.7919 -1.4977 21302TIP3 H225416 11.145 6.803 2.945 1.6580 0.8939 1.0814 21303TIP3 OH225417 10.884 5.701 0.304 0.0008 -0.3613 0.1622 21303TIP3 H125418 10.914 5.614 0.276 0.0190 -0.2034 -0.3252 21303TIP3 H225419 10.957 5.760 0.282 0.1166 -0.2687 0.7844 21304TIP3 OH225420 8.476 7.189 0.014 -0.1014 0.5969 -0.4361 21304TIP3 H125421 8.412 7.144 0.070 3.1981 -0.5180 2.7939 21304TIP3 H225422 8.524 7.246 0.073 2.3214 0.8933 -2.5328 21305TIP3 OH225423 0.340 11.697 7.473 0.3071 -0.0043 0.5953 21305TIP3 H125424 0.272 11.690 7.407 2.0309 -0.3189 -1.2375 21305TIP3 H225425 0.381 11.610 7.475 2.4028 0.8868 -0.3788 21306TIP3 OH225426 4.636 0.671 10.978 -1.0668 0.0139 0.0425 21306TIP3 H125427 4.721 0.715 10.985 0.6480 -2.9172 -0.3675 21306TIP3 H225428 4.598 0.705 10.897 0.0361 0.9010 -0.1343 21307TIP3 OH225429 7.748 4.828 0.020 -0.3028 0.0873 -1.2324 21307TIP3 H125430 7.714 4.824 10.998 0.2841 -1.0669 -1.4243 21307TIP3 H225431 7.768 4.737 0.042 -0.4090 0.3640 0.0667 21308TIP3 OH225432 6.597 8.561 10.356 0.6913 -0.4692 0.4844 21308TIP3 H125433 6.680 8.603 10.374 0.4251 0.6687 -0.8343 21308TIP3 H225434 6.598 8.542 10.262 0.4395 -2.6644 0.8523 21309TIP3 OH225435 9.804 5.163 9.377 0.2562 -0.2712 -0.3781 21309TIP3 H125436 9.795 5.068 9.366 -0.8601 -0.1095 -1.0077 21309TIP3 H225437 9.883 5.186 9.330 0.7310 -0.9392 0.0790 21310TIP3 OH225438 4.038 4.079 3.426 -0.2373 -0.1861 -0.3657 21310TIP3 H125439 4.090 4.131 3.488 -1.1559 -0.0160 0.2897 21310TIP3 H225440 3.969 4.138 3.397 -0.8003 -0.7760 -0.2606 21311TIP3 OH225441 4.330 5.069 1.232 -0.2650 0.3003 0.0578 21311TIP3 H125442 4.252 5.017 1.250 -0.2784 0.7770 1.4037 21311TIP3 H225443 4.398 5.030 1.286 0.1919 0.5223 -0.3460 21312TIP3 OH225444 2.834 0.051 2.719 0.4595 -0.2557 0.3488 21312TIP3 H125445 2.887 12.162 2.774 0.6345 -1.6581 -1.2021 21312TIP3 H225446 2.744 0.029 2.741 0.5284 -0.2716 0.6120 21313TIP3 OH225447 8.654 2.445 0.647 -0.6768 0.4837 -0.3644 21313TIP3 H125448 8.577 2.428 0.592 -1.2255 0.6776 0.3288 21313TIP3 H225449 8.619 2.452 0.736 0.3912 -1.6748 0.3121 21314TIP3 OH225450 2.748 1.450 1.969 0.6056 -0.2908 -0.5040 21314TIP3 H125451 2.676 1.388 1.957 -0.9381 1.2239 0.4605 21314TIP3 H225452 2.771 1.478 1.880 0.0559 -0.8683 -0.8326 21315TIP3 OH225453 10.202 8.404 3.224 0.1751 -0.0502 1.0781 21315TIP3 H125454 10.108 8.411 3.238 -0.0760 0.4154 -0.5701 21315TIP3 H225455 10.211 8.375 3.133 1.6262 2.6305 0.2620 21316TIP3 OH225456 5.278 1.384 2.413 -0.2280 0.0623 -0.3106 21316TIP3 H125457 5.223 1.306 2.403 0.1876 -0.2709 -0.0029 21316TIP3 H225458 5.217 1.457 2.400 -1.0369 -0.2747 1.2844 21317TIP3 OH225459 2.070 5.602 3.253 -0.1845 -0.3588 0.1863 21317TIP3 H125460 1.993 5.657 3.237 -0.0878 -0.3644 -0.3121 21317TIP3 H225461 2.139 5.664 3.278 0.2384 -0.0963 -1.4633 21318TIP3 OH225462 7.308 0.137 2.889 0.2002 0.2984 -0.5635 21318TIP3 H125463 7.358 0.202 2.840 -0.7090 1.1727 -0.3451 21318TIP3 H225464 7.217 0.161 2.875 -0.0919 0.2715 1.1436 21319TIP3 OH225465 10.827 11.075 7.582 -0.4442 0.1252 -0.0765 21319TIP3 H125466 10.831 11.129 7.503 -0.7042 0.2510 -0.0016 21319TIP3 H225467 10.816 11.137 7.653 0.9828 0.1165 0.1905 21320TIP3 OH225468 0.318 8.444 2.972 -0.0412 0.6044 0.5819 21320TIP3 H125469 0.313 8.535 3.002 -0.6658 0.2430 1.6331 21320TIP3 H225470 0.274 8.394 3.041 0.1277 -0.4762 -0.0768 21321TIP3 OH225471 8.922 4.902 8.927 -0.3481 0.1406 -0.2005 21321TIP3 H125472 8.999 4.859 8.891 -0.2784 0.3194 -0.2646 21321TIP3 H225473 8.954 4.949 9.003 0.0634 2.1308 -1.5442 21322TIP3 OH225474 7.023 9.289 9.976 -0.4616 0.3088 0.0868 21322TIP3 H125475 6.955 9.320 10.036 -0.0113 -0.2226 0.8770 21322TIP3 H225476 6.976 9.271 9.894 -0.7662 3.0086 -0.4332 21323TIP3 OH225477 0.172 0.616 0.230 0.2494 -0.5555 -0.2162 21323TIP3 H125478 0.213 0.560 0.296 1.0872 0.1184 -0.1514 21323TIP3 H225479 0.132 0.687 0.281 -2.0632 -1.7734 -0.1626 21324TIP3 OH225480 4.521 4.624 9.091 0.2478 0.1179 0.1123 21324TIP3 H125481 4.531 4.529 9.082 -0.1630 0.0794 0.0555 21324TIP3 H225482 4.608 4.655 9.118 -0.0849 -0.5008 1.9823 21325TIP3 OH225483 8.982 8.851 1.576 -0.0381 0.4732 -0.5913 21325TIP3 H125484 9.047 8.921 1.575 1.1129 -0.5563 -0.1851 21325TIP3 H225485 8.953 8.846 1.667 0.0065 0.3219 -0.5842 21326TIP3 OH225486 9.935 2.367 0.603 0.3097 0.1536 0.2055 21326TIP3 H125487 10.008 2.407 0.554 0.5853 0.5412 0.9092 21326TIP3 H225488 9.955 2.387 0.694 -0.4595 -0.1249 0.4368 21327TIP3 OH225489 5.613 4.420 9.617 0.0043 0.1218 0.9349 21327TIP3 H125490 5.529 4.377 9.636 0.5162 -1.3894 -0.0556 21327TIP3 H225491 5.662 4.355 9.567 1.5739 1.1866 1.0421 21328TIP3 OH225492 2.378 9.593 0.122 -0.4252 0.1242 0.2817 21328TIP3 H125493 2.335 9.594 0.207 -1.8720 -1.3782 -0.3635 21328TIP3 H225494 2.306 9.603 0.059 0.6095 1.1678 -0.7861 21329TIP3 OH225495 5.707 10.103 8.706 -0.0941 -0.3572 0.9148 21329TIP3 H125496 5.681 10.058 8.786 -1.9748 0.5130 0.8335 21329TIP3 H225497 5.772 10.167 8.735 -0.0265 -0.7092 1.5737 21330TIP3 OH225498 10.874 5.966 1.755 0.0350 0.2054 -0.4077 21330TIP3 H125499 10.954 5.926 1.789 0.0453 0.6438 0.0964 21330TIP3 H225500 10.804 5.925 1.806 0.1420 1.8980 1.2157 21331TIP3 OH225501 1.335 3.612 10.660 0.4779 0.1804 -0.3692 21331TIP3 H125502 1.398 3.649 10.723 -0.9127 -1.0809 1.9022 21331TIP3 H225503 1.314 3.686 10.602 1.9318 1.3825 0.5447 21332TIP3 OH225504 8.524 12.025 10.563 -0.0125 0.5434 -0.4551 21332TIP3 H125505 8.506 11.981 10.480 -0.6609 2.5130 -1.4214 21332TIP3 H225506 8.536 12.118 10.539 2.9409 0.7362 1.2569 21333TIP3 OH225507 8.697 5.869 2.575 -0.3469 -0.2858 -0.1466 21333TIP3 H125508 8.721 5.949 2.622 -0.9972 -0.1552 -0.0297 21333TIP3 H225509 8.725 5.885 2.485 1.3743 -0.7373 0.2777 21334TIP3 OH225510 11.781 0.484 2.542 -0.7364 -0.1550 -0.4417 21334TIP3 H125511 11.733 0.562 2.570 1.0187 0.2453 1.7291 21334TIP3 H225512 11.750 0.415 2.601 -1.0913 -0.7166 -1.2745 21335TIP3 OH225513 2.324 5.963 9.947 -0.3652 -0.3526 0.4678 21335TIP3 H125514 2.418 5.947 9.944 -0.5954 -1.6984 -0.7368 21335TIP3 H225515 2.302 5.995 9.860 -1.2279 -1.5692 0.2055 21336TIP3 OH225516 3.257 9.745 7.492 0.3322 0.2459 -0.3649 21336TIP3 H125517 3.168 9.754 7.525 0.2681 -1.4370 0.0348 21336TIP3 H225518 3.247 9.726 7.399 0.2453 -0.1998 -0.2681 21337TIP3 OH225519 11.098 1.864 8.006 0.4892 0.4018 0.3945 21337TIP3 H125520 11.054 1.923 8.067 -0.2561 2.0298 -1.5916 21337TIP3 H225521 11.070 1.894 7.919 -0.2450 -3.1536 -0.7582 21338TIP3 OH225522 0.150 11.661 10.174 -0.3450 0.0011 -0.5215 21338TIP3 H125523 0.072 11.626 10.217 -1.0663 -0.0391 -1.8105 21338TIP3 H225524 0.221 11.605 10.204 -0.8144 -0.0606 0.5511 21339TIP3 OH225525 3.328 7.516 1.827 0.4315 -1.0021 -0.1686 21339TIP3 H125526 3.398 7.532 1.763 1.2998 -0.9838 0.7779 21339TIP3 H225527 3.339 7.424 1.852 -0.5545 -1.3105 -0.7881 21340TIP3 OH225528 7.180 10.548 2.279 0.7010 0.1260 -0.3012 21340TIP3 H125529 7.270 10.525 2.258 0.6887 0.0653 -0.2870 21340TIP3 H225530 7.174 10.541 2.374 -0.4204 -4.0152 -0.5055 21341TIP3 OH225531 6.367 2.754 10.777 0.5321 -0.2502 0.1491 21341TIP3 H125532 6.425 2.729 10.849 1.3845 2.3576 0.4878 21341TIP3 H225533 6.279 2.750 10.815 0.7740 -1.0486 0.6439 21342TIP3 OH225534 8.618 3.732 8.265 0.1532 0.1675 -0.1305 21342TIP3 H125535 8.532 3.728 8.224 0.0190 2.1660 -0.1318 21342TIP3 H225536 8.600 3.758 8.356 0.6595 -1.1966 0.3897 21343TIP3 OH225537 0.395 7.127 2.486 0.5177 0.4556 0.6804 21343TIP3 H125538 0.449 7.186 2.537 -0.4161 1.7431 0.2253 21343TIP3 H225539 0.399 7.161 2.397 0.6538 -0.6899 0.2249 21344TIP3 OH225540 2.877 8.898 1.722 -0.0605 0.1796 0.3545 21344TIP3 H125541 2.793 8.898 1.767 -0.2487 -1.2026 0.0594 21344TIP3 H225542 2.942 8.909 1.791 -0.3491 -1.7872 1.0029 21345TIP3 OH225543 2.888 10.800 1.866 -0.5012 -0.2815 0.4447 21345TIP3 H125544 2.979 10.777 1.885 -0.3979 -0.3504 -0.1180 21345TIP3 H225545 2.892 10.850 1.784 -0.8303 0.8576 1.1052 21346TIP3 OH225546 3.179 0.832 0.522 0.4594 -0.6070 -0.2977 21346TIP3 H125547 3.210 0.781 0.447 0.9945 -0.3811 -0.2342 21346TIP3 H225548 3.180 0.770 0.595 1.2351 -0.4739 -0.1929 21347TIP3 OH225549 10.127 8.597 1.334 0.6133 0.3032 -0.4594 21347TIP3 H125550 10.179 8.518 1.349 0.6795 0.5674 0.8162 21347TIP3 H225551 10.060 8.596 1.402 0.9024 1.5692 -0.1151 21348TIP3 OH225552 3.059 11.339 10.990 -0.3633 0.0949 -0.2757 21348TIP3 H125553 3.083 11.371 0.009 0.5526 0.7184 -0.7482 21348TIP3 H225554 2.963 11.337 10.991 -0.4383 2.2165 -0.0070 21349TIP3 OH225555 4.254 10.121 8.699 0.0961 -0.3453 -0.8400 21349TIP3 H125556 4.234 10.209 8.732 -1.0624 -0.9775 0.1976 21349TIP3 H225557 4.336 10.132 8.651 0.0169 1.2865 -0.6525 21350TIP3 OH225558 5.987 2.254 8.670 0.3753 -0.1113 -0.7272 21350TIP3 H125559 6.064 2.298 8.633 -0.7661 0.8143 -2.1187 21350TIP3 H225560 5.998 2.162 8.647 0.1160 0.3089 -2.7671 21351TIP3 OH225561 4.848 6.194 10.207 -0.1299 0.1317 0.2358 21351TIP3 H125562 4.881 6.233 10.126 -2.1188 1.2507 -0.1061 21351TIP3 H225563 4.925 6.156 10.249 0.9018 -0.8280 -2.3430 21352TIP3 OH225564 10.295 4.800 8.910 0.7753 -0.2185 -0.2153 21352TIP3 H125565 10.381 4.765 8.887 0.5673 -1.1681 0.3968 21352TIP3 H225566 10.234 4.729 8.888 0.2156 0.2040 -0.0445 21353TIP3 OH225567 4.817 4.457 10.447 -0.0909 -0.0221 0.4746 21353TIP3 H125568 4.872 4.518 10.496 1.0437 -0.8311 0.2441 21353TIP3 H225569 4.771 4.407 10.514 -3.8678 3.3854 0.7715 21354TIP3 OH225570 3.258 11.132 0.254 0.0720 -0.5385 -0.7675 21354TIP3 H125571 3.271 11.059 0.193 1.1884 -0.3018 -0.8315 21354TIP3 H225572 3.309 11.204 0.216 -0.7842 0.2001 -0.5572 21355TIP3 OH225573 7.363 7.202 8.573 0.3382 -0.2828 0.4008 21355TIP3 H125574 7.324 7.251 8.501 0.6437 0.1953 0.5529 21355TIP3 H225575 7.436 7.257 8.602 -0.5514 0.1419 1.9118 21356TIP3 OH225576 4.721 8.393 7.841 0.5342 0.4036 0.0615 21356TIP3 H125577 4.638 8.345 7.836 -0.4717 1.9831 0.5406 21356TIP3 H225578 4.753 8.395 7.750 -0.7611 1.0651 -0.4112 21357TIP3 OH225579 2.499 11.008 2.054 -0.0393 -0.1654 -0.0123 21357TIP3 H125580 2.456 11.043 1.976 2.3304 1.3951 -0.7347 21357TIP3 H225581 2.540 10.927 2.024 -1.0303 -0.7949 0.2648 21358TIP3 OH225582 8.266 11.315 2.526 -0.1403 0.2477 0.2183 21358TIP3 H125583 8.270 11.363 2.443 -0.1738 0.7116 0.4857 21358TIP3 H225584 8.338 11.350 2.578 0.0642 -0.2542 0.2768 21359TIP3 OH225585 11.513 3.610 8.161 -0.1917 0.4299 -0.3111 21359TIP3 H125586 11.546 3.595 8.250 0.9506 3.7104 -0.0452 21359TIP3 H225587 11.592 3.627 8.110 -1.0137 1.1781 -1.3505 21360TIP3 OH225588 0.984 11.838 2.226 0.1923 0.1104 0.1530 21360TIP3 H125589 1.031 11.911 2.266 -3.2759 2.8370 -0.2099 21360TIP3 H225590 1.006 11.842 2.133 0.4311 0.3799 0.2200 21361TIP3 OH225591 4.804 0.115 7.584 -0.0583 -0.1644 -0.1370 21361TIP3 H125592 4.840 0.159 7.507 -2.1484 1.6580 -0.1824 21361TIP3 H225593 4.725 0.072 7.552 -1.0713 0.7903 0.9743 21362TIP3 OH225594 7.718 8.095 8.947 -0.0667 0.4404 0.4014 21362TIP3 H125595 7.806 8.059 8.959 -0.7345 -0.8832 1.5307 21362TIP3 H225596 7.659 8.024 8.971 -1.4633 1.4158 -0.0079 21363TIP3 OH225597 8.083 1.759 2.712 -0.0770 0.9371 0.4794 21363TIP3 H125598 8.102 1.725 2.624 -0.5645 3.0790 -0.5031 21363TIP3 H225599 8.020 1.697 2.748 -1.1085 0.8733 -1.3259 21364TIP3 OH225600 5.867 4.585 9.361 0.2661 -0.8165 -0.9186 21364TIP3 H125601 5.888 4.493 9.376 0.5653 -0.8779 -1.6783 21364TIP3 H225602 5.795 4.583 9.299 0.9997 -0.5301 -1.8052 21365TIP3 OH225603 0.029 8.569 10.615 -0.0280 0.0770 -0.3001 21365TIP3 H125604 0.102 8.562 10.555 1.4236 1.5446 1.1871 21365TIP3 H225605 0.064 8.539 10.699 -0.7549 1.8814 0.7006 21366TIP3 OH225606 1.765 11.691 2.605 0.1857 -0.2674 -0.3994 21366TIP3 H125607 1.786 11.638 2.681 0.5857 -0.7721 -0.8621 21366TIP3 H225608 1.709 11.635 2.551 -1.5515 0.6742 0.3114 21367TIP3 OH225609 0.766 1.002 7.849 0.0192 -0.4357 -0.1106 21367TIP3 H125610 0.772 0.990 7.754 0.5446 -0.9978 -0.0090 21367TIP3 H225611 0.852 1.036 7.875 -0.7504 1.6760 -0.0978 21368TIP3 OH225612 2.897 9.793 9.330 0.0316 0.1057 0.8339 21368TIP3 H125613 2.932 9.775 9.418 -0.8422 -1.2312 0.9370 21368TIP3 H225614 2.846 9.715 9.308 -0.1414 0.6119 -0.6865 21369TIP3 OH225615 2.800 5.181 9.471 0.1068 -0.8389 0.0795 21369TIP3 H125616 2.754 5.098 9.475 -1.2028 -0.2058 -1.0045 21369TIP3 H225617 2.838 5.192 9.558 0.1102 -2.4466 0.2961 21370TIP3 OH225618 6.484 11.761 9.948 -0.4107 0.0523 0.2008 21370TIP3 H125619 6.400 11.799 9.920 -0.4885 0.8429 1.4127 21370TIP3 H225620 6.549 11.805 9.894 -0.7743 -0.5555 -0.7433 21371TIP3 OH225621 5.607 10.518 1.642 -0.1787 -0.2819 0.1599 21371TIP3 H125622 5.679 10.577 1.620 -0.4755 -0.3160 -0.9957 21371TIP3 H225623 5.601 10.459 1.567 -1.1918 -0.4841 0.3837 21372TIP3 OH225624 1.641 4.472 2.630 0.7214 -0.1184 -0.3360 21372TIP3 H125625 1.675 4.412 2.696 0.7454 -0.7112 -0.8716 21372TIP3 H225626 1.581 4.529 2.678 1.3937 0.0234 0.3550 21373TIP3 OH225627 1.676 9.295 1.984 0.0954 -0.0330 -0.2827 21373TIP3 H125628 1.640 9.346 2.056 1.2734 0.3350 0.0709 21373TIP3 H225629 1.720 9.221 2.026 2.7947 1.3981 -0.3881 21374TIP3 OH225630 12.029 8.305 8.193 0.1719 -0.3655 0.1828 21374TIP3 H125631 11.974 8.251 8.137 -0.7488 -0.2156 0.9135 21374TIP3 H225632 12.115 8.264 8.189 -0.4624 -1.7983 0.5777 21375TIP3 OH225633 7.582 3.920 0.623 -0.0183 0.0273 -0.8203 21375TIP3 H125634 7.603 3.844 0.676 -1.7158 0.9537 1.3560 21375TIP3 H225635 7.649 3.922 0.556 1.0970 -2.3540 0.1166 21376TIP3 OH225636 7.661 12.148 1.308 -0.1195 -0.5551 -0.2437 21376TIP3 H125637 7.615 0.013 1.385 -1.7473 -0.2137 -1.2982 21376TIP3 H225638 7.640 12.055 1.306 -0.1684 -0.5429 -0.3173 21377TIP3 OH225639 1.949 12.132 3.297 0.4007 0.3586 -0.1871 21377TIP3 H125640 2.003 12.099 3.369 0.6807 1.3345 0.0602 21377TIP3 H225641 2.002 12.116 3.219 0.2907 -0.2832 -0.1363 21378TIP3 OH225642 7.075 6.849 10.579 0.3272 0.1254 0.2204 21378TIP3 H125643 7.075 6.769 10.631 0.6426 -0.3153 -0.4372 21378TIP3 H225644 7.105 6.917 10.639 0.9240 -0.4152 0.5552 21379TIP3 OH225645 7.014 7.715 8.752 0.2551 0.1357 -0.2203 21379TIP3 H125646 6.953 7.765 8.698 -1.5617 -1.6752 0.0482 21379TIP3 H225647 7.008 7.756 8.838 -0.1485 0.3426 -0.3415 21380TIP3 OH225648 5.493 8.819 2.295 -0.7887 -0.2057 0.4919 21380TIP3 H125649 5.428 8.800 2.228 -0.0199 -1.1641 0.0022 21380TIP3 H225650 5.487 8.746 2.356 0.0552 -0.4742 0.2638 21381TIP3 OH225651 6.428 10.640 0.665 0.5244 -1.0907 0.1374 21381TIP3 H125652 6.436 10.708 0.732 0.4319 -0.1336 -0.7891 21381TIP3 H225653 6.515 10.600 0.661 1.1831 0.3571 -0.7097 21382TIP3 OH225654 3.723 7.885 0.479 0.9660 0.4019 -0.4898 21382TIP3 H125655 3.712 7.863 0.387 0.0793 0.5739 -0.4345 21382TIP3 H225656 3.735 7.980 0.480 -1.2174 0.7443 -0.3004 21383TIP3 OH225657 2.286 7.674 2.109 -0.4936 -0.0546 -0.2018 21383TIP3 H125658 2.370 7.715 2.128 -0.4528 0.3642 -1.2573 21383TIP3 H225659 2.274 7.611 2.180 0.2238 0.6043 0.5213 21384TIP3 OH225660 10.735 7.147 1.958 0.0984 -0.0808 0.6339 21384TIP3 H125661 10.756 7.108 1.873 -1.2412 3.6038 -1.5927 21384TIP3 H225662 10.639 7.141 1.964 -0.0787 2.0334 0.5502 21385TIP3 OH225663 0.907 6.265 10.964 0.3568 -1.0095 0.3746 21385TIP3 H125664 0.928 6.313 10.884 0.7177 -1.3259 0.2754 21385TIP3 H225665 0.818 6.232 10.949 -0.0334 -0.0623 0.6007 21386TIP3 OH225666 8.115 1.914 1.833 0.0275 -0.1734 -0.7026 21386TIP3 H125667 8.074 1.985 1.882 0.2145 -2.3804 3.1187 21386TIP3 H225668 8.094 1.932 1.742 -3.2589 2.6204 0.3786 21387TIP3 OH225669 1.423 4.691 8.367 -0.6062 -0.2475 0.1442 21387TIP3 H125670 1.400 4.750 8.295 -0.5061 -0.7578 -0.3100 21387TIP3 H225671 1.419 4.603 8.329 1.9426 -0.4038 0.0822 21388TIP3 OH225672 3.539 11.237 7.561 0.0832 -0.4197 -0.2809 21388TIP3 H125673 3.455 11.272 7.532 0.7951 0.4587 -1.3554 21388TIP3 H225674 3.596 11.247 7.485 1.2122 -0.8283 0.4991 21389TIP3 OH225675 1.733 6.908 9.111 -0.3336 0.0435 0.2388 21389TIP3 H125676 1.706 6.985 9.163 1.2240 0.8515 -0.1040 21389TIP3 H225677 1.794 6.862 9.168 1.5090 1.0173 -0.8754 21390TIP3 OH225678 4.917 1.886 2.872 -0.3034 0.0596 -0.1535 21390TIP3 H125679 4.955 1.886 2.784 -0.4413 -1.0722 -0.2314 21390TIP3 H225680 4.918 1.793 2.898 -0.4803 0.3530 0.9406 21391TIP3 OH225681 3.561 6.378 9.884 -0.4676 -0.4176 0.2001 21391TIP3 H125682 3.650 6.407 9.903 -0.2950 0.0846 -1.2579 21391TIP3 H225683 3.569 6.283 9.873 -0.5293 -0.7035 2.1551 21392TIP3 OH225684 2.474 8.731 10.133 -0.0188 0.1189 -0.7216 21392TIP3 H125685 2.462 8.814 10.087 1.8887 2.0003 1.8623 21392TIP3 H225686 2.438 8.746 10.221 -0.7664 -2.2809 -0.5154 21393TIP3 OH225687 11.114 3.943 9.333 -0.4750 -0.0816 0.3462 21393TIP3 H125688 11.021 3.922 9.323 -0.4780 0.6863 -1.8242 21393TIP3 H225689 11.123 4.031 9.297 1.3206 -0.7106 -0.9059 21394TIP3 OH225690 0.474 6.143 10.602 0.3161 -0.0695 -0.9995 21394TIP3 H125691 0.554 6.137 10.654 0.4455 -3.1734 -1.3713 21394TIP3 H225692 0.415 6.197 10.656 1.9367 0.5826 0.2205 21395TIP3 OH225693 12.040 4.783 10.167 -0.4739 -0.1702 -0.4754 21395TIP3 H125694 12.011 4.805 10.255 -1.4880 1.5521 -1.1760 21395TIP3 H225695 12.116 4.839 10.152 1.6853 -2.6878 0.3527 21396TIP3 OH225696 4.797 3.395 10.756 -0.5188 0.4835 -0.2808 21396TIP3 H125697 4.798 3.314 10.808 -3.3272 1.0445 0.8180 21396TIP3 H225698 4.742 3.373 10.680 -0.2080 1.0039 -0.6577 21397TIP3 OH225699 10.180 2.214 2.544 1.1073 0.5032 0.0993 21397TIP3 H125700 10.103 2.203 2.600 0.9465 0.3107 -0.1588 21397TIP3 H225701 10.252 2.228 2.606 1.3398 -1.9726 0.5050 21398TIP3 OH225702 7.461 0.082 3.696 0.0520 -0.1361 0.2430 21398TIP3 H125703 7.535 0.113 3.749 -0.5155 1.5734 0.0966 21398TIP3 H225704 7.386 0.086 3.755 -0.0508 -1.3159 0.2192 21399TIP3 OH225705 11.563 11.812 3.051 -0.1855 -0.0030 -0.7830 21399TIP3 H125706 11.537 11.732 3.005 0.3943 -1.4246 1.2191 21399TIP3 H225707 11.489 11.872 3.039 -0.8562 -1.0072 -1.8937 21400TIP3 OH225708 5.689 6.166 9.717 -0.0959 -0.6982 -0.0185 21400TIP3 H125709 5.706 6.119 9.798 1.0218 0.3152 0.3615 21400TIP3 H225710 5.630 6.237 9.742 1.0470 0.2141 0.1136 21401TIP3 OH225711 0.094 7.231 7.650 0.7970 0.0708 -0.1828 21401TIP3 H125712 0.105 7.136 7.652 0.2328 -0.0649 -1.7828 21401TIP3 H225713 0.054 7.252 7.734 0.9286 -1.1076 0.1943 21402TIP3 OH225714 10.208 6.403 10.081 0.1601 0.1363 -0.3457 21402TIP3 H125715 10.238 6.447 10.001 -1.0264 0.2982 -0.7175 21402TIP3 H225716 10.289 6.375 10.124 0.8642 0.9448 -1.0893 21403TIP3 OH225717 10.780 2.390 7.692 -0.0105 0.0468 0.7842 21403TIP3 H125718 10.731 2.472 7.687 -0.1723 -0.1080 -0.5089 21403TIP3 H225719 10.713 2.322 7.695 0.0672 -0.1671 -1.0327 21404TIP3 OH225720 9.756 5.543 9.753 -0.0200 0.7718 -0.2178 21404TIP3 H125721 9.781 5.451 9.764 -1.1127 0.3988 -0.6908 21404TIP3 H225722 9.788 5.586 9.832 0.7527 0.0346 -0.1154 21405TIP3 OH225723 6.693 2.165 2.469 0.0524 0.2162 -0.0049 21405TIP3 H125724 6.760 2.109 2.431 -1.0694 -0.7271 -0.6131 21405TIP3 H225725 6.662 2.117 2.546 2.0312 1.9259 2.0090 21406TIP3 OH225726 11.830 10.460 1.720 -0.0374 -0.0669 0.1372 21406TIP3 H125727 11.861 10.485 1.633 -1.5420 -1.3323 -0.8110 21406TIP3 H225728 11.824 10.542 1.768 -0.1121 0.7801 -1.2724 21407TIP3 OH225729 1.932 7.971 8.456 0.2094 0.1245 -0.0887 21407TIP3 H125730 1.980 7.923 8.524 -0.2674 -0.5508 -0.2096 21407TIP3 H225731 1.896 7.902 8.401 -3.1657 0.4173 1.4963 21408TIP3 OH225732 5.522 2.360 10.936 -0.2431 -0.2312 -0.4982 21408TIP3 H125733 5.597 2.342 10.879 -0.5981 -0.3041 -0.9437 21408TIP3 H225734 5.550 2.329 11.023 0.5156 0.4117 -0.5033 21409TIP3 OH225735 7.891 3.239 1.412 -0.5388 0.7845 -0.1604 21409TIP3 H125736 7.870 3.208 1.500 0.9371 -0.4354 -0.1986 21409TIP3 H225737 7.845 3.322 1.404 -2.5624 -0.1474 0.9193 21410TIP3 OH225738 11.952 5.954 1.757 -0.1508 0.8492 -0.2425 21410TIP3 H125739 11.969 5.867 1.720 -1.6685 -0.9835 2.9613 21410TIP3 H225740 12.039 5.991 1.774 0.6103 -1.3482 1.0145 21411TIP3 OH225741 4.402 3.629 0.724 0.5566 0.4899 0.3120 21411TIP3 H125742 4.482 3.676 0.702 0.2537 0.5171 -0.7755 21411TIP3 H225743 4.433 3.543 0.753 1.0329 0.8806 0.9808 21412TIP3 OH225744 4.006 8.361 10.308 0.0947 0.1989 -0.1690 21412TIP3 H125745 4.089 8.332 10.269 -0.4642 0.3798 -1.5668 21412TIP3 H225746 3.939 8.314 10.259 -0.6454 0.1273 0.8816 21413TIP3 OH225747 8.056 2.790 1.694 -0.4570 0.5329 0.0414 21413TIP3 H125748 8.092 2.870 1.654 -2.5326 1.0943 -0.8563 21413TIP3 H225749 8.010 2.746 1.622 3.0783 -3.1673 -0.3222 21414TIP3 OH225750 5.718 3.179 9.713 0.2546 -0.7826 -0.6651 21414TIP3 H125751 5.729 3.089 9.682 0.0729 -0.8750 -0.4608 21414TIP3 H225752 5.678 3.170 9.799 -2.0968 -0.4542 -1.6514 21415TIP3 OH225753 10.483 0.466 2.433 0.4621 0.8746 -0.1922 21415TIP3 H125754 10.560 0.521 2.418 1.1295 -0.4559 -2.1282 21415TIP3 H225755 10.444 0.455 2.346 0.5166 -1.8611 0.0385 21416TIP3 OH225756 2.862 1.867 1.898 -0.1101 -0.4758 -0.1447 21416TIP3 H125757 2.854 1.810 1.821 0.0685 -1.1941 0.3545 21416TIP3 H225758 2.896 1.949 1.864 -0.3996 -0.6516 -0.8898 21417TIP3 OH225759 10.218 1.892 9.928 -0.2975 0.2663 0.0045 21417TIP3 H125760 10.182 1.818 9.878 1.5413 -1.7834 1.5434 21417TIP3 H225761 10.186 1.879 10.017 0.0605 1.3520 0.3078 21418TIP3 OH225762 9.773 5.875 7.844 -0.6449 0.6313 0.0526 21418TIP3 H125763 9.740 5.846 7.930 1.0224 0.8617 0.8058 21418TIP3 H225764 9.842 5.937 7.865 -0.9564 1.5307 -1.5047 21419TIP3 OH225765 1.267 1.257 1.874 -0.3705 -0.7419 -0.1405 21419TIP3 H125766 1.175 1.240 1.891 0.1918 -2.1446 1.8504 21419TIP3 H225767 1.306 1.272 1.960 1.2996 -0.3183 -0.9155 21420TIP3 OH225768 11.421 3.048 7.819 0.0495 -0.2941 0.1995 21420TIP3 H125769 11.352 3.107 7.788 -0.3348 -0.5616 0.5465 21420TIP3 H225770 11.501 3.100 7.810 -0.3850 0.6577 1.4256 21421TIP3 OH225771 11.095 7.472 1.597 -0.3419 0.4940 0.1482 21421TIP3 H125772 11.036 7.448 1.668 -1.6094 -0.2263 -1.1131 21421TIP3 H225773 11.073 7.563 1.577 -0.1577 0.6164 0.4768 21422TIP3 OH225774 1.604 7.126 3.495 -0.5781 0.5458 -0.2352 21422TIP3 H125775 1.657 7.190 3.447 0.3978 1.4601 1.9197 21422TIP3 H225776 1.530 7.176 3.529 -0.7111 0.1613 0.0535 21423TIP3 OH225777 1.810 11.950 10.654 0.0093 0.8648 0.2754 21423TIP3 H125778 1.851 12.020 10.704 0.5252 0.6908 0.0964 21423TIP3 H225779 1.772 11.994 10.578 -0.8678 1.1455 0.8636 21424TIP3 OH225780 9.444 5.968 9.304 -0.2244 -0.4414 -0.4112 21424TIP3 H125781 9.495 5.891 9.330 1.4201 0.8340 0.3730 21424TIP3 H225782 9.494 6.042 9.339 -2.7516 0.9289 0.5702 21425TIP3 OH225783 7.021 5.107 7.862 0.0767 0.1037 -0.0275 21425TIP3 H125784 7.030 5.158 7.942 -0.4686 -1.2446 0.9232 21425TIP3 H225785 6.935 5.130 7.828 0.1679 0.4229 -0.0390 21426TIP3 OH225786 5.502 0.851 9.710 -0.3569 -0.3883 -0.7275 21426TIP3 H125787 5.529 0.916 9.775 -3.7365 1.3422 -0.8531 21426TIP3 H225788 5.495 0.769 9.758 0.1058 0.2062 0.3796 21427TIP3 OH225789 8.318 8.239 8.619 0.2308 -0.3744 0.5251 21427TIP3 H125790 8.396 8.199 8.582 1.2444 1.0553 1.0475 21427TIP3 H225791 8.324 8.222 8.713 0.9603 1.3781 0.8345 21428TIP3 OH225792 3.888 11.209 1.920 0.4893 0.0378 0.3901 21428TIP3 H125793 3.815 11.180 1.975 -0.4447 1.6541 0.0589 21428TIP3 H225794 3.909 11.132 1.867 -1.2663 -0.3608 0.2015 21429TIP3 OH225795 8.052 1.531 2.514 0.1807 0.3444 0.2388 21429TIP3 H125796 8.093 1.446 2.500 -0.2499 0.1989 -0.2168 21429TIP3 H225797 8.081 1.584 2.439 0.2174 0.5062 0.3677 21430TIP3 OH225798 10.549 4.845 2.736 0.0019 -0.2727 -0.2891 21430TIP3 H125799 10.460 4.830 2.769 0.8683 -1.4314 1.6490 21430TIP3 H225800 10.553 4.796 2.654 -1.6430 1.2123 -1.3485 21431TIP3 OH225801 3.958 6.155 9.202 0.1169 -0.2562 0.1551 21431TIP3 H125802 3.984 6.214 9.273 -1.8231 1.4240 -0.4290 21431TIP3 H225803 3.911 6.085 9.245 -2.1424 1.3921 0.5463 21432TIP3 OH225804 1.714 0.562 8.085 0.0863 0.0530 0.0382 21432TIP3 H125805 1.745 0.494 8.026 -1.8703 -0.3926 -0.5562 21432TIP3 H225806 1.753 0.540 8.170 -0.4572 -1.7823 -0.1648 21433TIP3 OH225807 4.101 9.198 2.156 0.4896 -0.2303 0.1384 21433TIP3 H125808 4.134 9.288 2.165 2.5878 -1.0552 1.2977 21433TIP3 H225809 4.089 9.167 2.246 1.1380 -1.5799 -0.2192 21434TIP3 OH225810 9.005 10.177 2.044 -0.2438 -0.0875 0.3054 21434TIP3 H125811 8.975 10.143 1.960 1.7383 0.3618 -0.6498 21434TIP3 H225812 8.938 10.240 2.070 -1.8202 -1.5946 0.0120 21435TIP3 OH225813 10.200 4.818 2.689 -0.7760 0.3415 0.2066 21435TIP3 H125814 10.204 4.855 2.601 -1.5130 0.1738 0.0988 21435TIP3 H225815 10.209 4.724 2.676 -0.8126 0.3228 0.3132 21436TIP3 OH225816 2.351 9.111 8.210 -0.0464 0.0320 -0.3922 21436TIP3 H125817 2.352 9.017 8.193 -0.1698 -0.1718 0.6551 21436TIP3 H225818 2.426 9.126 8.267 0.9840 0.8588 -1.8797 21437TIP3 OH225819 10.356 0.734 8.728 0.2764 0.2516 0.5328 21437TIP3 H125820 10.302 0.765 8.655 -0.5309 -1.3389 0.3971 21437TIP3 H225821 10.301 0.744 8.805 -0.0642 -0.9512 0.4604 21438TIP3 OH225822 1.698 4.489 7.271 -0.1068 0.0098 0.0093 21438TIP3 H125823 1.625 4.498 7.210 0.2257 0.4221 -0.3410 21438TIP3 H225824 1.742 4.408 7.245 -0.2015 -0.0258 -0.0409 21439TIP3 OH225825 10.748 8.941 0.646 -0.2132 -0.1886 0.2530 21439TIP3 H125826 10.690 8.873 0.679 0.9315 -0.5906 1.5104 21439TIP3 H225827 10.723 9.019 0.695 -0.1770 -0.1908 0.2750 21440TIP3 OH225828 3.058 1.323 7.818 0.5971 0.4579 -0.1137 21440TIP3 H125829 3.069 1.345 7.726 -0.1475 -1.1739 -0.6345 21440TIP3 H225830 3.143 1.343 7.858 1.2761 0.1917 -1.3729 21441TIP3 OH225831 8.666 10.638 0.879 -0.8306 0.0183 0.4082 21441TIP3 H125832 8.601 10.599 0.938 -0.1339 0.5396 1.5560 21441TIP3 H225833 8.749 10.601 0.909 -0.1840 2.0277 1.2906 21442TIP3 OH225834 11.328 11.440 2.117 -0.6778 0.0160 -0.0441 21442TIP3 H125835 11.318 11.345 2.125 -0.8223 0.1448 1.8180 21442TIP3 H225836 11.399 11.452 2.055 -0.4964 -1.3173 -0.1142 21443TIP3 OH225837 8.559 1.120 9.502 0.5099 0.2815 -0.3585 21443TIP3 H125838 8.566 1.025 9.501 0.1003 0.2438 -1.3692 21443TIP3 H225839 8.525 1.141 9.589 -1.5392 -0.6777 -0.8698 21444TIP3 OH225840 7.471 9.865 2.041 0.3875 0.3495 -0.0453 21444TIP3 H125841 7.444 9.787 2.090 1.8717 -0.3590 -0.2932 21444TIP3 H225842 7.522 9.916 2.104 0.7994 0.3129 -0.3468 21445TIP3 OH225843 5.633 7.222 1.237 0.0127 0.7476 -0.0882 21445TIP3 H125844 5.651 7.308 1.274 -1.2067 1.1733 -0.4622 21445TIP3 H225845 5.601 7.240 1.148 0.7517 -0.1455 -0.5561 21446TIP3 OH225846 2.875 11.639 3.387 -0.0558 -0.0505 0.4998 21446TIP3 H125847 2.848 11.609 3.300 0.5729 -1.2873 0.7160 21446TIP3 H225848 2.956 11.687 3.371 -0.0242 -0.1413 0.3887 21447TIP3 OH225849 4.996 2.661 9.825 -0.3703 0.2202 0.7220 21447TIP3 H125850 5.029 2.628 9.909 0.7829 -0.7687 -0.0764 21447TIP3 H225851 5.075 2.685 9.776 -0.8589 -1.0614 -0.8017 21448TIP3 OH225852 1.793 3.294 8.989 0.2862 0.9952 -0.7913 21448TIP3 H125853 1.767 3.233 8.920 0.6274 0.6042 -0.5720 21448TIP3 H225854 1.775 3.381 8.952 -0.4011 0.7608 -1.0228 21449TIP3 OH225855 2.938 1.306 0.331 -0.3230 0.5549 0.5638 21449TIP3 H125856 2.881 1.371 0.290 0.6568 0.3166 -1.2552 21449TIP3 H225857 2.975 1.257 0.258 0.2005 -1.0185 1.8252 21450TIP3 OH225858 6.100 1.869 9.318 -0.0430 0.4074 0.3246 21450TIP3 H125859 6.189 1.904 9.329 -0.3738 1.2466 0.3405 21450TIP3 H225860 6.062 1.870 9.405 0.2444 -0.8509 0.4891 21451TIP3 OH225861 1.594 11.105 3.222 -0.2748 -0.1337 0.2542 21451TIP3 H125862 1.652 11.029 3.237 -0.6200 -0.5846 -0.6175 21451TIP3 H225863 1.506 11.070 3.235 -0.7404 -0.8978 -3.5781 21452TIP3 OH225864 3.337 3.689 7.724 -0.3590 -0.1967 0.2169 21452TIP3 H125865 3.399 3.625 7.758 0.2050 0.1449 -0.1725 21452TIP3 H225866 3.251 3.651 7.743 -0.0311 -1.0096 0.1007 21453TIP3 OH225867 8.920 10.356 9.068 0.7491 -0.4881 -0.7941 21453TIP3 H125868 8.998 10.321 9.109 0.5238 1.8958 1.9925 21453TIP3 H225869 8.848 10.308 9.108 0.6474 -1.1436 -1.7177 21454TIP3 OH225870 9.925 1.772 11.064 0.0553 -0.1584 0.2321 21454TIP3 H125871 9.944 1.838 10.997 -1.8860 1.8177 1.4997 21454TIP3 H225872 9.934 1.688 11.018 -2.2085 1.0993 -2.8644 21455TIP3 OH225873 7.667 8.358 1.292 0.3279 -0.2384 -0.5220 21455TIP3 H125874 7.753 8.350 1.252 1.0521 0.0176 0.9346 21455TIP3 H225875 7.608 8.377 1.218 1.6591 0.6258 -1.4022 21456TIP3 OH225876 9.597 1.041 3.363 0.2140 0.6163 -0.2038 21456TIP3 H125877 9.647 1.112 3.403 0.1229 2.1170 -2.5521 21456TIP3 H225878 9.644 0.962 3.388 1.3065 1.6289 1.1001 21457TIP3 OH225879 10.759 4.467 8.357 0.0924 -0.2296 0.1635 21457TIP3 H125880 10.765 4.558 8.327 -0.2470 0.3721 1.8074 21457TIP3 H225881 10.729 4.474 8.448 -1.1781 -2.0379 -0.0625 21458TIP3 OH225882 8.556 9.766 2.230 0.2248 -0.0102 0.1583 21458TIP3 H125883 8.470 9.765 2.271 0.3672 1.9073 0.6230 21458TIP3 H225884 8.608 9.824 2.286 1.6263 -0.6227 -0.4752 21459TIP3 OH225885 5.655 3.867 8.925 -0.6821 0.2317 0.0299 21459TIP3 H125886 5.597 3.922 8.872 -0.7349 0.0277 -0.1234 21459TIP3 H225887 5.596 3.815 8.980 -0.6322 0.2983 0.1471 21460TIP3 OH225888 1.196 0.415 10.832 0.1077 0.5983 0.1865 21460TIP3 H125889 1.242 0.424 10.915 -0.1695 -1.3261 0.5913 21460TIP3 H225890 1.104 0.406 10.856 0.2562 -2.5959 -0.0451 21461TIP3 OH225891 5.862 7.666 9.987 0.1441 0.1313 -0.0044 21461TIP3 H125892 5.856 7.591 10.045 0.8911 -1.3975 -1.8027 21461TIP3 H225893 5.842 7.742 10.043 1.1742 -1.1951 2.2849 21462TIP3 OH225894 3.367 1.309 10.768 -0.4049 -0.3106 -0.4209 21462TIP3 H125895 3.274 1.289 10.761 -1.0189 1.7122 0.9979 21462TIP3 H225896 3.396 1.263 10.847 -0.7985 0.8317 0.4261 21463TIP3 OH225897 3.929 9.177 7.747 -0.1204 -0.3118 -0.4579 21463TIP3 H125898 3.937 9.084 7.727 1.1037 -0.8137 1.9548 21463TIP3 H225899 4.012 9.216 7.718 -0.2150 -0.1691 -0.5405 21464TIP3 OH225900 4.187 11.049 2.916 -0.1145 0.1863 -0.0065 21464TIP3 H125901 4.208 10.972 2.862 -2.6577 -2.1059 1.9727 21464TIP3 H225902 4.144 11.109 2.855 -2.6757 -2.1972 -0.7728 21465TIP3 OH225903 11.771 9.084 7.983 -0.3537 0.0052 0.1109 21465TIP3 H125904 11.766 9.015 8.049 0.7240 -2.6967 -2.3827 21465TIP3 H225905 11.864 9.089 7.961 -0.5398 1.6496 -0.4342 21466TIP3 OH225906 1.678 0.429 9.540 -0.2539 -0.5456 -0.3005 21466TIP3 H125907 1.762 0.475 9.529 0.5787 -1.9752 -0.1484 21466TIP3 H225908 1.645 0.460 9.625 1.1186 -1.4463 0.6015 21467TIP3 OH225909 4.805 6.775 8.603 0.3129 0.2823 0.0969 21467TIP3 H125910 4.835 6.749 8.691 0.3659 2.4865 0.8084 21467TIP3 H225911 4.834 6.866 8.595 -1.7119 0.8548 -1.2840 21468TIP3 OH225912 0.745 2.805 2.753 -0.0713 0.2896 -0.1084 21468TIP3 H125913 0.719 2.723 2.711 -0.4491 0.2303 0.2438 21468TIP3 H225914 0.723 2.794 2.845 0.0223 0.7269 -0.0294 21469TIP3 OH225915 3.884 0.109 9.570 0.2181 -0.0552 0.0808 21469TIP3 H125916 3.850 0.095 9.482 2.4010 -0.0581 -0.8137 21469TIP3 H225917 3.956 0.171 9.559 0.0648 0.5307 1.9832 21470TIP3 OH225918 10.220 3.341 0.881 -0.6241 0.4901 0.2224 21470TIP3 H125919 10.207 3.284 0.805 -0.4956 0.3994 0.2671 21470TIP3 H225920 10.178 3.293 0.953 3.1247 -1.7173 1.2272 21471TIP3 OH225921 8.663 1.894 8.091 -0.4400 0.0731 -0.5914 21471TIP3 H125922 8.633 1.983 8.069 1.7062 0.5571 -1.9322 21471TIP3 H225923 8.716 1.905 8.169 0.2354 0.0844 -1.0406 21472TIP3 OH225924 3.349 11.075 2.436 -0.1623 0.0936 1.0119 21472TIP3 H125925 3.412 11.095 2.367 0.6920 -2.1982 1.0248 21472TIP3 H225926 3.397 11.088 2.518 -1.0546 2.4224 1.2375 21473TIP3 OH225927 7.822 4.022 10.530 -0.6864 -0.0494 -0.0308 21473TIP3 H125928 7.792 4.051 10.616 -0.4999 -0.1486 0.0685 21473TIP3 H225929 7.890 4.085 10.506 0.3647 -0.9227 0.5906 21474TIP3 OH225930 11.130 8.789 6.755 0.2962 -0.3805 0.1764 21474TIP3 H125931 11.211 8.748 6.785 0.3146 0.6990 1.7132 21474TIP3 H225932 11.060 8.738 6.797 0.1845 -1.0891 -0.8590 21475TIP3 OH225933 9.182 2.627 0.930 -0.6981 0.2979 -0.2313 21475TIP3 H125934 9.182 2.722 0.920 -0.5354 0.2372 -0.8774 21475TIP3 H225935 9.179 2.613 1.024 2.0204 0.9766 0.0545 21476TIP3 OH225936 5.049 9.009 3.968 -0.0222 -0.1625 -0.0571 21476TIP3 H125937 5.120 9.052 3.919 0.5668 0.8228 1.5734 21476TIP3 H225938 5.077 8.918 3.976 -0.0012 -0.2796 -1.2756 21477TIP3 OH225939 11.727 9.830 9.188 -0.6939 -0.5398 0.0002 21477TIP3 H125940 11.731 9.821 9.093 -1.8507 -2.9275 0.1060 21477TIP3 H225941 11.642 9.870 9.205 -0.3367 0.2157 0.0259 21478TIP3 OH225942 9.317 6.019 9.960 -0.6482 0.1299 -0.1787 21478TIP3 H125943 9.280 6.018 10.048 -1.0800 0.3016 -0.3529 21478TIP3 H225944 9.277 5.943 9.917 -1.3921 0.7463 -0.6019 21479TIP3 OH225945 3.212 7.329 0.581 -0.3642 0.1178 0.2730 21479TIP3 H125946 3.257 7.247 0.602 -1.1401 -0.5350 -0.5568 21479TIP3 H225947 3.165 7.311 0.500 -0.5132 1.4064 0.0528 21480TIP3 OH225948 4.270 2.453 8.409 -0.0236 -0.3220 0.7453 21480TIP3 H125949 4.206 2.509 8.452 0.9106 1.0765 0.4087 21480TIP3 H225950 4.310 2.403 8.481 0.2793 0.6807 1.3052 21481TIP3 OH225951 0.710 0.732 0.565 -0.0688 -0.3408 -0.3306 21481TIP3 H125952 0.787 0.777 0.531 0.4854 -1.2918 -0.3528 21481TIP3 H225953 0.744 0.672 0.631 -0.8693 -0.2866 0.1533 21482TIP3 OH225954 2.946 8.152 8.218 0.1601 0.4117 0.5646 21482TIP3 H125955 2.976 8.115 8.135 -0.1112 -1.3229 1.1874 21482TIP3 H225956 2.850 8.148 8.213 0.1418 -0.7574 1.3670 21483TIP3 OH225957 3.853 8.104 0.117 0.7334 0.3614 -0.2018 21483TIP3 H125958 3.841 8.193 0.148 -2.2683 -0.1080 0.2685 21483TIP3 H225959 3.922 8.067 0.173 0.0267 1.5282 1.4819 21484TIP3 OH225960 7.471 3.511 8.720 -0.0809 0.2000 -0.0314 21484TIP3 H125961 7.494 3.509 8.627 -0.2323 -2.5569 -0.0901 21484TIP3 H225962 7.428 3.427 8.736 -2.9490 1.8674 1.8712 21485TIP3 OH225963 1.612 3.075 9.080 0.5469 0.6864 0.0984 21485TIP3 H125964 1.673 3.008 9.050 1.2663 1.6088 -0.5485 21485TIP3 H225965 1.563 3.100 9.001 -0.0528 0.5951 0.4321 21486TIP3 OH225966 9.170 4.113 0.117 -0.2724 0.4641 -0.5745 21486TIP3 H125967 9.211 4.194 0.085 -0.2139 0.7495 0.2072 21486TIP3 H225968 9.125 4.077 0.040 -0.4952 1.3617 -0.8777 21487TIP3 OH225969 10.119 4.455 3.118 0.0436 0.1065 0.4207 21487TIP3 H125970 10.164 4.442 3.202 -1.3470 -0.7073 1.0745 21487TIP3 H225971 10.087 4.368 3.094 -0.0136 0.4267 -0.7205 21488TIP3 OH225972 4.176 0.149 0.106 -0.1459 -0.4063 0.3337 21488TIP3 H125973 4.090 0.119 0.077 0.1265 -1.1413 0.2690 21488TIP3 H225974 4.233 0.133 0.031 -0.0523 0.5795 0.1832 21489TIP3 OH225975 1.394 9.469 10.258 0.2290 -0.4586 -0.7325 21489TIP3 H125976 1.370 9.392 10.311 -0.4289 -0.3602 -0.8775 21489TIP3 H225977 1.486 9.485 10.280 0.1693 -0.8538 -0.1584 21490TIP3 OH225978 11.820 5.591 3.316 -0.4010 -0.4662 0.2445 21490TIP3 H125979 11.772 5.508 3.314 0.1414 -0.8217 1.1684 21490TIP3 H225980 11.831 5.610 3.409 1.5756 -0.6039 0.0778 21491TIP3 OH225981 4.017 3.803 3.399 -0.2597 0.2753 0.2591 21491TIP3 H125982 4.053 3.889 3.417 0.8827 0.0906 -1.0038 21491TIP3 H225983 4.082 3.760 3.343 -1.7887 -0.6027 -0.9315 21492TIP3 OH225984 0.030 2.256 3.087 0.0747 0.0431 -0.1879 21492TIP3 H125985 0.046 2.336 3.136 0.0037 -0.4949 0.7327 21492TIP3 H225986 0.050 2.185 3.148 2.2503 -0.7001 -1.6121 21493TIP3 OH225987 3.865 3.122 9.132 -0.3993 -0.0167 -0.3227 21493TIP3 H125988 3.848 3.119 9.226 -0.0302 1.5969 -0.1652 21493TIP3 H225989 3.798 3.181 9.098 -1.7752 -2.0892 -1.4310 21494TIP3 OH225990 3.287 7.913 8.374 0.4987 -0.1354 -0.2641 21494TIP3 H125991 3.209 7.954 8.410 0.3606 -0.9855 0.4145 21494TIP3 H225992 3.348 7.986 8.362 -0.0085 0.3811 0.2269 21495TIP3 OH225993 10.154 5.487 9.906 0.3123 0.7525 0.0221 21495TIP3 H125994 10.140 5.497 9.812 1.2221 -0.6154 -0.3001 21495TIP3 H225995 10.245 5.455 9.914 1.0463 2.9714 1.5289 21496TIP3 OH225996 3.397 9.162 1.963 0.3460 -0.6674 -0.5870 21496TIP3 H125997 3.335 9.211 2.018 0.4875 0.2372 -1.2078 21496TIP3 H225998 3.376 9.070 1.979 -1.6369 -0.3850 -1.3310 21497TIP3 OH225999 5.206 2.677 3.347 -0.3346 -0.2039 -0.1224 21497TIP3 H126000 5.268 2.605 3.353 -1.5703 -1.3031 -0.1139 21497TIP3 H226001 5.256 2.748 3.306 1.3061 -0.5635 1.1247 21498TIP3 OH226002 1.227 0.021 2.270 -0.1004 0.4415 -0.4763 21498TIP3 H126003 1.227 12.132 2.193 -1.1879 -0.8608 0.4443 21498TIP3 H226004 1.184 12.138 2.338 -2.5023 2.8771 0.0132 21499TIP3 OH226005 0.332 9.516 1.687 0.2301 -0.1697 0.0166 21499TIP3 H126006 0.318 9.424 1.709 0.6521 -0.0652 0.7577 21499TIP3 H226007 0.245 9.549 1.665 0.0967 -0.7710 -0.3777 21500TIP3 OH226008 10.240 7.777 2.488 0.4462 -0.1691 0.1364 21500TIP3 H126009 10.280 7.690 2.488 -1.2957 -1.0378 1.1453 21500TIP3 H226010 10.165 7.768 2.430 0.8486 0.9972 -0.5905 21501TIP3 OH226011 4.181 5.820 3.237 -0.2412 0.1024 -0.4325 21501TIP3 H126012 4.249 5.884 3.259 -1.2979 1.0359 0.1641 21501TIP3 H226013 4.101 5.871 3.230 -1.3306 -1.2834 1.2026 21502TIP3 OH226014 2.769 4.553 10.207 -0.0148 -1.0871 0.1652 21502TIP3 H126015 2.830 4.619 10.173 -0.6069 -0.5151 0.1972 21502TIP3 H226016 2.744 4.502 10.130 -1.5546 0.3661 -0.3655 21503TIP3 OH226017 8.698 4.571 0.040 0.4655 -0.3896 -0.1871 21503TIP3 H126018 8.723 4.482 0.016 1.7786 -0.4884 1.4025 21503TIP3 H226019 8.782 4.616 0.056 -0.2262 0.2000 2.1624 21504TIP3 OH226020 1.424 3.881 1.257 -0.2781 0.2045 -0.0513 21504TIP3 H126021 1.377 3.799 1.256 -0.9486 0.5858 -0.7095 21504TIP3 H226022 1.367 3.942 1.304 -0.6016 0.7442 -1.1077 21505TIP3 OH226023 10.258 10.924 10.878 0.7381 0.2869 -0.0535 21505TIP3 H126024 10.252 10.871 10.957 -1.5924 -1.1268 -1.0618 21505TIP3 H226025 10.346 10.908 10.844 1.5000 0.3157 1.7864 21506TIP3 OH226026 3.471 0.209 10.536 -0.3539 -0.3341 0.1404 21506TIP3 H126027 3.404 0.273 10.560 -0.1578 -0.3232 0.6895 21506TIP3 H226028 3.481 0.218 10.441 -0.1597 0.6200 0.2385 21507TIP3 OH226029 3.256 4.409 3.573 0.2466 0.0403 0.0725 21507TIP3 H126030 3.307 4.477 3.528 1.3587 0.2333 1.5427 21507TIP3 H226031 3.317 4.336 3.583 -0.6253 -0.7880 -0.5547 21508TIP3 OH226032 5.853 0.166 3.825 0.4107 0.0233 -0.1471 21508TIP3 H126033 5.912 0.240 3.813 -0.6487 0.5999 -2.3060 21508TIP3 H226034 5.775 0.204 3.866 -0.9323 0.6152 -3.0211 21509TIP3 OH226035 12.077 11.293 10.553 -0.2301 -0.5251 0.2058 21509TIP3 H126036 12.017 11.223 10.525 0.3725 -1.1322 0.4166 21509TIP3 H226037 12.076 11.355 10.480 1.4946 -2.1963 -1.3264 21510TIP3 OH226038 6.606 4.050 1.161 -0.2283 -0.4366 -0.7818 21510TIP3 H126039 6.690 4.021 1.195 -0.6743 -0.1199 0.6322 21510TIP3 H226040 6.597 4.140 1.193 -0.4618 0.0447 -2.1359 21511TIP3 OH226041 6.175 6.830 9.243 -0.6149 -0.6197 0.5231 21511TIP3 H126042 6.155 6.879 9.323 2.2017 0.5933 0.5968 21511TIP3 H226043 6.197 6.897 9.178 -0.4288 -1.6769 -0.5489 21512TIP3 OH226044 0.973 1.069 8.123 -0.2964 -0.4002 -0.4610 21512TIP3 H126045 0.988 1.133 8.194 2.7923 -1.2914 -0.1527 21512TIP3 H226046 1.020 1.105 8.048 0.3226 -1.6251 -0.6867 21513TIP3 OH226047 2.144 1.890 0.041 0.3254 -0.3317 0.6405 21513TIP3 H126048 2.105 1.822 0.096 0.1741 -0.9092 -0.1722 21513TIP3 H226049 2.181 1.953 0.104 -1.4130 -0.0500 1.4255 21514TIP3 OH226050 5.658 10.787 2.191 0.3295 1.1141 0.0226 21514TIP3 H126051 5.616 10.790 2.277 0.6214 0.1707 0.2086 21514TIP3 H226052 5.590 10.816 2.130 -0.4901 0.0112 0.3633 21515TIP3 OH226053 0.510 4.564 0.956 -0.5558 -0.4967 0.2450 21515TIP3 H126054 0.503 4.652 0.920 -1.9460 -0.3735 0.7523 21515TIP3 H226055 0.602 4.541 0.945 -0.5377 0.2839 -1.5587 21516TIP3 OH226056 11.666 4.360 2.278 0.0920 0.0268 -0.1510 21516TIP3 H126057 11.627 4.319 2.356 -0.5065 -1.1386 -1.0159 21516TIP3 H226058 11.758 4.333 2.281 -0.2201 -1.1774 -0.5300 21517TIP3 OH226059 5.194 11.357 2.002 -0.2906 0.0517 -0.0363 21517TIP3 H126060 5.167 11.393 2.086 -1.0254 2.1984 -1.1000 21517TIP3 H226061 5.121 11.378 1.943 0.9381 0.1736 -1.5652 21518TIP3 OH226062 5.901 11.940 0.987 0.3762 -0.0403 0.2651 21518TIP3 H126063 5.904 11.956 1.082 1.7458 0.7304 0.1127 21518TIP3 H226064 5.936 11.852 0.976 -1.3670 -0.8197 0.5871 21519TIP3 OH226065 9.007 0.150 1.891 0.8959 0.1534 0.2378 21519TIP3 H126066 8.954 0.227 1.910 0.2554 -0.1730 -0.1568 21519TIP3 H226067 8.943 0.082 1.868 1.4607 -0.4012 0.2564 21520TIP3 OH226068 3.425 6.715 9.565 0.1019 -0.3592 0.3671 21520TIP3 H126069 3.404 6.757 9.482 0.1975 -1.0530 -0.0197 21520TIP3 H226070 3.499 6.658 9.545 -1.3248 -2.3027 0.3528 21521TIP3 OH226071 8.466 10.369 0.018 0.6771 0.8839 0.1580 21521TIP3 H126072 8.428 10.350 0.104 0.6876 1.6319 0.3355 21521TIP3 H226073 8.426 10.305 11.027 -0.1722 1.0627 0.5217 21522TIP3 OH226074 5.620 7.446 2.505 -0.2754 -0.2176 0.7732 21522TIP3 H126075 5.602 7.429 2.412 -1.5216 -1.4147 1.1897 21522TIP3 H226076 5.715 7.447 2.512 -0.1686 -0.5458 -0.4495 21523TIP3 OH226077 3.145 7.597 8.846 0.2085 0.5848 0.0506 21523TIP3 H126078 3.114 7.509 8.870 -1.3122 1.3816 1.1450 21523TIP3 H226079 3.122 7.606 8.754 -0.2975 0.1106 0.1214 21524TIP3 OH226080 8.855 3.013 8.619 -0.2554 0.8608 -0.2642 21524TIP3 H126081 8.819 3.077 8.680 -1.8069 -0.4020 0.2298 21524TIP3 H226082 8.947 3.039 8.608 -0.4498 2.2698 1.0613 21525TIP3 OH226083 7.249 7.536 4.024 -0.2383 -0.3555 0.3485 21525TIP3 H126084 7.325 7.532 4.081 -1.3228 -1.5135 1.8185 21525TIP3 H226085 7.274 7.594 3.953 2.5450 -1.9156 -0.0689 21526TIP3 OH226086 3.826 5.440 3.171 -0.1398 0.1691 -0.4333 21526TIP3 H126087 3.813 5.352 3.207 0.7450 0.2270 0.0694 21526TIP3 H226088 3.745 5.487 3.191 0.1034 0.0276 1.0236 21527TIP3 OH226089 2.654 1.975 1.249 -0.1873 0.0869 -0.5303 21527TIP3 H126090 2.567 1.947 1.276 0.5898 -1.8696 0.1512 21527TIP3 H226091 2.667 1.934 1.163 -0.7337 2.2104 -1.7152 21528TIP3 OH226092 4.203 9.351 0.907 1.1130 -0.0055 -0.1848 21528TIP3 H126093 4.294 9.325 0.926 1.4980 -0.4033 -2.2968 21528TIP3 H226094 4.160 9.270 0.881 0.1507 0.2068 0.6651 21529TIP3 OH226095 7.266 11.003 8.451 -0.4223 0.4361 -0.2800 21529TIP3 H126096 7.235 11.079 8.500 -0.7898 -0.8152 1.5103 21529TIP3 H226097 7.346 10.977 8.497 -0.4833 -0.4601 -0.6773 21530TIP3 OH226098 2.354 10.973 1.172 0.7769 -0.1282 0.3413 21530TIP3 H126099 2.364 10.880 1.152 -0.6063 0.1124 -1.7774 21530TIP3 H226100 2.415 10.989 1.244 -0.2042 -3.0256 1.9584 21531TIP3 OH226101 1.817 8.746 2.061 -0.3795 -0.4424 0.0919 21531TIP3 H126102 1.902 8.765 2.023 0.2813 0.7944 2.0537 21531TIP3 H226103 1.831 8.668 2.115 -0.4134 -0.0597 0.6577 21532TIP3 OH226104 7.827 10.707 10.180 -0.2564 0.2955 0.1954 21532TIP3 H126105 7.922 10.710 10.173 -0.2556 0.9215 0.4275 21532TIP3 H226106 7.807 10.750 10.262 -0.7610 0.4350 0.0060 21533TIP3 OH226107 8.935 11.118 9.141 0.2509 -0.0629 0.5271 21533TIP3 H126108 8.950 11.077 9.056 0.0965 1.1058 -0.0862 21533TIP3 H226109 8.840 11.129 9.147 0.1367 -1.3571 1.4591 21534TIP3 OH226110 10.737 10.398 9.252 0.2893 -0.2889 -0.0423 21534TIP3 H126111 10.809 10.345 9.218 1.0365 1.3726 -1.2027 21534TIP3 H226112 10.701 10.442 9.175 -0.2073 0.9876 0.8856 21535TIP3 OH226113 8.039 0.491 9.335 -1.1140 -0.2723 -0.3666 21535TIP3 H126114 7.963 0.441 9.308 -0.0383 -0.9440 -2.2910 21535TIP3 H226115 8.059 0.548 9.261 -0.1656 0.4025 0.3741 21536TIP3 OH226116 6.012 11.282 8.008 -0.2676 0.2001 0.0705 21536TIP3 H126117 5.964 11.223 7.951 -0.1031 0.6943 -0.6001 21536TIP3 H226118 5.981 11.369 7.984 0.6855 0.5019 -0.1212 21537TIP3 OH226119 0.637 12.076 0.990 -0.3420 0.2007 -0.2722 21537TIP3 H126120 0.607 12.120 0.910 -0.4215 -0.9812 -0.9099 21537TIP3 H226121 0.669 12.148 1.045 1.0623 0.9319 -1.9329 21538TIP3 OH226122 4.256 11.131 10.925 -0.0241 0.1606 -0.7483 21538TIP3 H126123 4.189 11.168 10.867 -0.1004 -0.2611 -0.9295 21538TIP3 H226124 4.241 11.175 11.009 -0.1899 0.4552 -0.9299 21539TIP3 OH226125 7.826 4.411 7.990 -0.4601 -0.5816 -0.0638 21539TIP3 H126126 7.860 4.400 7.901 -0.4640 0.1963 -0.1707 21539TIP3 H226127 7.751 4.352 7.994 -0.6409 -0.4068 -0.6806 21540TIP3 OH226128 11.963 5.513 3.076 0.3960 -0.1319 0.3861 21540TIP3 H126129 11.936 5.603 3.062 2.0352 0.5749 1.3894 21540TIP3 H226130 11.920 5.487 3.157 0.1537 -0.1508 0.2517 21541TIP3 OH226131 1.602 4.361 2.392 0.2675 0.3115 -0.2900 21541TIP3 H126132 1.644 4.398 2.469 2.8193 -1.2402 -0.8263 21541TIP3 H226133 1.548 4.289 2.426 0.4887 0.3610 0.1663 21542TIP3 OH226134 8.470 2.655 8.388 0.2814 0.2087 0.5638 21542TIP3 H126135 8.544 2.666 8.449 0.3597 -2.9663 1.2592 21542TIP3 H226136 8.414 2.590 8.431 -1.2234 0.0915 -1.4513 21543TIP3 OH226137 8.180 7.234 2.578 -0.1593 -0.6001 -0.3435 21543TIP3 H126138 8.143 7.177 2.645 0.0137 0.7478 0.9434 21543TIP3 H226139 8.271 7.206 2.570 0.0416 -0.2420 0.5993 21544TIP3 OH226140 3.832 0.908 3.979 -0.2707 -0.0822 0.5561 21544TIP3 H126141 3.816 0.982 4.038 0.1302 -0.5133 1.2304 21544TIP3 H226142 3.923 0.883 3.997 -0.2753 -0.4755 0.0422 21545TIP3 OH226143 3.355 9.155 10.910 0.0176 0.5601 -0.0602 21545TIP3 H126144 3.393 9.243 10.909 -1.7658 1.3564 -0.0250 21545TIP3 H226145 3.427 9.099 10.941 1.5453 1.8017 -1.1606 21546TIP3 OH226146 1.310 1.979 2.236 0.3155 0.2590 0.2580 21546TIP3 H126147 1.272 1.964 2.149 0.5569 0.9723 0.0196 21546TIP3 H226148 1.382 2.040 2.220 0.4719 0.2606 0.9418 21547TIP3 OH226149 2.919 10.346 0.917 -0.3966 0.4627 0.1701 21547TIP3 H126150 2.858 10.357 0.844 -2.0079 -1.5576 1.1151 21547TIP3 H226151 3.001 10.319 0.875 -0.6039 1.5517 -1.0129 21548TIP3 OH226152 1.611 0.972 9.155 0.1715 -0.0965 0.3107 21548TIP3 H126153 1.588 1.017 9.074 -1.1410 -0.8954 0.2123 21548TIP3 H226154 1.641 0.885 9.127 0.8552 0.0281 0.6209 21549TIP3 OH226155 2.128 0.849 8.551 0.4759 0.3346 -0.2510 21549TIP3 H126156 2.085 0.763 8.552 1.0210 0.0537 -0.6708 21549TIP3 H226157 2.067 0.906 8.598 -0.9017 0.1931 -1.7433 21550TIP3 OH226158 5.964 11.600 10.215 -0.0315 -0.5270 -0.1497 21550TIP3 H126159 5.893 11.603 10.151 1.7726 0.4540 -2.2386 21550TIP3 H226160 5.944 11.671 10.276 -0.9594 -0.4172 -0.5549 21551TIP3 OH226161 4.116 11.276 7.584 0.1081 -0.1990 0.1389 21551TIP3 H126162 4.181 11.219 7.543 1.5160 2.1477 -1.0972 21551TIP3 H226163 4.039 11.268 7.528 0.9060 0.4444 -1.0968 21552TIP3 OH226164 11.156 10.782 9.148 0.1870 0.2711 -0.3148 21552TIP3 H126165 11.190 10.702 9.108 2.4744 0.0417 1.8359 21552TIP3 H226166 11.230 10.842 9.146 0.4204 0.2732 3.2989 21553TIP3 OH226167 8.045 2.524 9.916 0.1465 -0.2257 -0.2232 21553TIP3 H126168 8.124 2.556 9.958 -0.5781 -0.1304 1.1235 21553TIP3 H226169 8.075 2.491 9.831 1.0542 3.2252 -1.4121 21554TIP3 OH226170 3.798 3.953 10.705 0.1907 -0.9508 0.2528 21554TIP3 H126171 3.797 4.011 10.781 3.2525 -0.5273 0.1016 21554TIP3 H226172 3.764 4.008 10.634 0.6523 -0.1713 0.6199 21555TIP3 OH226173 0.793 4.558 1.567 0.2152 -0.5945 0.5016 21555TIP3 H126174 0.814 4.638 1.617 0.5086 -1.1413 1.2819 21555TIP3 H226175 0.772 4.590 1.479 -2.1401 0.6002 1.3941 21556TIP3 OH226176 6.101 11.886 1.724 -0.6237 0.0003 -0.2907 21556TIP3 H126177 6.088 11.846 1.810 2.4043 0.7974 0.6561 21556TIP3 H226178 6.094 11.813 1.662 -1.2450 -0.8701 0.7691 21557TIP3 OH226179 1.298 6.776 3.327 0.2010 -0.1211 -0.3707 21557TIP3 H126180 1.370 6.817 3.376 -0.7283 2.8367 -1.2415 21557TIP3 H226181 1.220 6.827 3.352 -0.9180 -0.8535 -2.1647 21558TIP3 OH226182 3.795 8.030 0.812 -0.3614 0.2423 -0.1794 21558TIP3 H126183 3.889 8.048 0.819 -0.1305 -0.0144 -2.1866 21558TIP3 H226184 3.785 7.942 0.849 0.0799 0.4758 0.5326 21559TIP3 OH226185 2.802 11.464 6.673 -0.2627 -0.1281 -0.3563 21559TIP3 H126186 2.717 11.507 6.670 -0.8337 -0.9767 1.7072 21559TIP3 H226187 2.789 11.381 6.627 -0.5215 -0.1836 -0.1864 21560TIP3 OH226188 6.637 2.635 9.866 0.9080 0.2449 -0.1422 21560TIP3 H126189 6.689 2.672 9.937 0.4625 0.4911 0.0606 21560TIP3 H226190 6.701 2.608 9.800 1.2475 1.3122 -0.2621 21561TIP3 OH226191 11.946 7.304 3.680 0.5270 0.3075 0.8232 21561TIP3 H126192 11.891 7.327 3.605 1.4912 0.7857 0.2495 21561TIP3 H226193 11.890 7.248 3.734 -0.3004 0.2441 -0.0705 21562TIP3 OH226194 4.138 2.157 9.663 -0.0351 -0.4790 -0.3392 21562TIP3 H126195 4.134 2.211 9.742 -1.6048 0.7737 -1.2272 21562TIP3 H226196 4.062 2.100 9.668 -0.6602 0.2329 -1.3491 21563TIP3 OH226197 12.155 0.336 1.626 -0.1929 0.5283 -0.6641 21563TIP3 H126198 0.029 0.277 1.564 0.0847 2.0653 -2.0122 21563TIP3 H226199 0.006 0.424 1.592 -0.5684 1.4052 1.2746 21564TIP3 OH226200 3.532 5.850 10.733 0.2390 0.0958 -0.2688 21564TIP3 H126201 3.552 5.802 10.813 1.2536 0.6513 -0.1612 21564TIP3 H226202 3.528 5.941 10.760 -0.6200 0.1820 -0.6522 21565TIP3 OH226203 10.450 5.718 3.636 0.1201 -0.2937 0.0495 21565TIP3 H126204 10.508 5.790 3.610 -0.1111 -0.9697 -2.5591 21565TIP3 H226205 10.363 5.756 3.632 0.0804 -0.4114 -0.2654 21566TIP3 OH226206 4.582 4.983 0.572 -0.2662 -0.2084 -0.2891 21566TIP3 H126207 4.521 5.051 0.540 1.0978 1.2827 0.1431 21566TIP3 H226208 4.527 4.925 0.624 -1.6088 0.1694 -1.2219 21567TIP3 OH226209 10.303 8.886 9.758 0.3200 0.0906 -0.2714 21567TIP3 H126210 10.298 8.792 9.776 -2.6332 -0.0415 -1.3027 21567TIP3 H226211 10.369 8.893 9.688 1.6377 -0.9850 0.8125 21568TIP3 OH226212 9.357 9.834 3.053 0.0505 0.2154 0.3789 21568TIP3 H126213 9.329 9.743 3.048 -1.2852 0.6702 -2.5504 21568TIP3 H226214 9.290 9.877 3.106 -0.3024 -0.1968 0.2750 21569TIP3 OH226215 6.069 8.500 10.288 -0.2323 -0.0957 -0.4703 21569TIP3 H126216 6.164 8.491 10.276 0.1881 0.3601 1.8860 21569TIP3 H226217 6.035 8.518 10.201 1.5379 -2.4472 -1.7544 21570TIP3 OH226218 4.487 9.914 7.968 -0.4715 -0.0884 -0.5612 21570TIP3 H126219 4.491 9.885 7.877 3.8377 -2.1309 0.0421 21570TIP3 H226220 4.459 9.836 8.016 -1.0147 0.4702 0.0490 21571TIP3 OH226221 11.983 12.144 9.382 -0.0616 0.1153 0.4358 21571TIP3 H126222 12.002 12.080 9.313 -0.8247 0.1274 0.2099 21571TIP3 H226223 12.014 12.102 9.462 0.1141 -0.2290 0.1908 21572TIP3 OH226224 9.530 1.146 10.530 0.6620 0.7196 -0.1710 21572TIP3 H126225 9.469 1.101 10.472 1.3545 -1.2365 0.5291 21572TIP3 H226226 9.615 1.140 10.486 0.8108 1.1648 0.0418 21573TIP3 OH226227 8.860 6.300 8.787 -0.0295 -0.1126 0.2007 21573TIP3 H126228 8.788 6.300 8.724 -0.1470 1.2727 0.3018 21573TIP3 H226229 8.896 6.389 8.782 1.4858 -0.6776 0.3746 21574TIP3 OH226230 9.693 6.699 8.983 -0.5173 0.1490 0.2832 21574TIP3 H126231 9.762 6.680 9.047 0.1194 1.3196 -0.0435 21574TIP3 H226232 9.612 6.688 9.032 -0.0242 1.8165 1.5455 21575TIP3 OH226233 4.437 8.902 9.621 -0.5599 0.1078 -0.6000 21575TIP3 H126234 4.466 8.844 9.691 -2.1448 1.4885 1.3280 21575TIP3 H226235 4.498 8.976 9.624 -1.5385 0.9219 0.4853 21576TIP3 OH226236 5.110 9.077 10.061 -0.1761 -0.5263 0.2602 21576TIP3 H126237 5.114 9.168 10.032 -0.2177 -0.8756 -0.8734 21576TIP3 H226238 5.077 9.082 10.151 0.4262 0.6132 0.4340 21577TIP3 OH226239 8.253 3.523 9.809 0.4476 -0.7241 0.0535 21577TIP3 H126240 8.179 3.532 9.749 0.7956 1.5812 -0.1137 21577TIP3 H226241 8.328 3.506 9.752 0.3133 -1.5987 0.1155 21578TIP3 OH226242 3.621 12.122 0.910 0.0261 -0.0818 0.3970 21578TIP3 H126243 3.712 12.134 0.937 0.1097 0.3734 -0.0621 21578TIP3 H226244 3.574 0.026 0.953 -0.2327 -0.6657 1.1236 21579TIP3 OH226245 3.421 9.525 0.387 0.1908 -0.1143 -0.1709 21579TIP3 H126246 3.394 9.509 0.297 -0.4001 -0.9042 0.1321 21579TIP3 H226247 3.437 9.438 0.423 1.2736 0.2342 0.2386 21580TIP3 OH226248 2.835 8.862 6.962 0.4812 0.8504 -0.1087 21580TIP3 H126249 2.757 8.914 6.980 0.1757 0.3487 0.0435 21580TIP3 H226250 2.893 8.920 6.914 -0.4612 0.8640 -1.2520 21581TIP3 OH226251 5.911 7.824 1.174 -0.3520 0.4976 0.3403 21581TIP3 H126252 5.997 7.830 1.216 0.8974 -0.4820 -1.8570 21581TIP3 H226253 5.914 7.892 1.106 -0.3861 -0.9469 -1.1717 21582TIP3 OH226254 10.256 7.684 9.138 0.8534 -0.5313 0.1811 21582TIP3 H126255 10.346 7.697 9.107 0.1563 -0.3840 -1.9140 21582TIP3 H226256 10.205 7.752 9.094 -0.5400 -1.5924 0.0923 21583TIP3 OH226257 7.898 2.233 10.670 0.5306 -0.4593 1.2393 21583TIP3 H126258 7.851 2.151 10.660 0.2295 -0.1072 -0.6475 21583TIP3 H226259 7.926 2.255 10.581 -0.6757 2.2264 1.4388 21584TIP3 OH226260 1.098 11.806 1.691 0.4464 -0.6800 -0.4392 21584TIP3 H126261 1.080 11.802 1.597 2.6819 -0.8242 -0.9235 21584TIP3 H226262 1.116 11.898 1.708 -0.3631 -0.5862 -0.0423 21585TIP3 OH226263 0.929 8.888 8.793 0.1699 -0.3917 -0.1264 21585TIP3 H126264 0.987 8.962 8.774 -1.8287 1.4868 0.5862 21585TIP3 H226265 0.930 8.881 8.889 -0.3236 -0.7060 -0.1390 21586TIP3 OH226266 11.143 11.179 2.906 0.0641 0.1793 -0.3845 21586TIP3 H126267 11.205 11.186 2.834 -0.1227 -0.6524 -0.6401 21586TIP3 H226268 11.176 11.107 2.960 0.0473 0.6093 0.2075 21587TIP3 OH226269 0.709 6.286 10.623 0.9026 0.3633 0.6451 21587TIP3 H126270 0.714 6.375 10.589 1.2088 0.5734 1.2370 21587TIP3 H226271 0.767 6.235 10.565 -0.4524 0.2239 -0.6602 21588TIP3 OH226272 5.288 10.151 9.292 0.4586 -0.6433 0.0261 21588TIP3 H126273 5.279 10.085 9.224 -0.0536 1.0052 -1.5729 21588TIP3 H226274 5.383 10.160 9.304 0.5889 -0.2890 -1.1697 21589TIP3 OH226275 4.431 0.265 8.836 0.3973 0.1690 0.1904 21589TIP3 H126276 4.469 0.322 8.903 0.8955 0.4687 -0.3339 21589TIP3 H226277 4.348 0.307 8.813 -0.0647 -0.2579 1.0392 21590TIP3 OH226278 5.300 11.353 0.042 -0.4289 0.0879 -0.1211 21590TIP3 H126279 5.248 11.374 11.032 0.3352 0.0235 -0.6532 21590TIP3 H226280 5.245 11.382 0.115 -0.8482 0.8240 -0.7068 21591TIP3 OH226281 10.333 9.766 0.200 -0.7494 0.4811 0.2819 21591TIP3 H126282 10.313 9.837 0.261 -2.8387 0.1389 0.0568 21591TIP3 H226283 10.409 9.798 0.151 -1.2735 2.3009 0.5867 21592TIP3 OH226284 6.582 3.112 3.830 0.4125 0.4390 -0.4964 21592TIP3 H126285 6.626 3.064 3.760 0.5056 -0.6232 0.2590 21592TIP3 H226286 6.572 3.047 3.901 1.0219 1.6706 0.7685 21593TIP3 OH226287 3.690 8.156 3.007 -0.7868 0.2043 -0.4711 21593TIP3 H126288 3.618 8.123 2.953 0.7003 -0.9327 -1.8517 21593TIP3 H226289 3.736 8.218 2.950 0.0640 -0.0302 -0.0530 21594TIP3 OH226290 5.845 11.154 0.215 0.2107 -0.3710 -0.1126 21594TIP3 H126291 5.751 11.138 0.216 -0.2731 2.0144 -0.6242 21594TIP3 H226292 5.871 11.137 0.124 0.0444 0.0227 -0.2365 21595TIP3 OH226293 4.128 10.329 3.246 0.3331 0.3087 0.3104 21595TIP3 H126294 4.123 10.237 3.269 1.5883 0.6143 2.0123 21595TIP3 H226295 4.191 10.332 3.174 1.3836 -0.0559 1.1840 21596TIP3 OH226296 5.172 4.967 0.132 0.2335 0.0311 -0.1531 21596TIP3 H126297 5.148 4.912 0.207 -0.3108 -0.2578 -0.5292 21596TIP3 H226298 5.177 5.056 0.168 1.1502 -0.2644 0.4639 21597TIP3 OH226299 6.778 3.472 3.054 -0.5838 0.3173 -0.9713 21597TIP3 H126300 6.804 3.493 3.144 1.4565 -1.6410 -1.0248 21597TIP3 H226301 6.684 3.456 3.060 -0.3865 -0.4175 0.9642 21598TIP3 OH226302 7.082 0.220 2.295 -0.9440 -0.3368 0.2611 21598TIP3 H126303 7.172 0.209 2.323 -1.0135 -0.0490 0.6111 21598TIP3 H226304 7.088 0.257 2.207 -0.7246 -1.8387 -0.3870 21599TIP3 OH226305 9.435 11.045 8.435 0.0411 -0.1118 0.2809 21599TIP3 H126306 9.472 10.997 8.510 -0.8075 -3.3937 -1.2153 21599TIP3 H226307 9.503 11.040 8.368 -0.8039 -0.9737 -0.5302 21600TIP3 OH226308 2.352 8.027 3.629 -0.0665 -0.0736 0.2466 21600TIP3 H126309 2.345 8.104 3.573 0.8420 1.0079 1.5503 21600TIP3 H226310 2.267 7.985 3.622 -1.0881 1.8193 0.5437 21601TIP3 OH226311 2.022 5.399 2.006 -0.1225 0.1372 -0.2261 21601TIP3 H126312 2.049 5.404 2.097 -0.7536 0.2985 -0.0452 21601TIP3 H226313 2.020 5.490 1.976 -0.6108 0.1409 -0.1915 21602TIP3 OH226314 5.081 10.161 10.526 -0.1383 0.3220 -0.5067 21602TIP3 H126315 5.131 10.235 10.562 2.3133 -1.2979 -0.3609 21602TIP3 H226316 5.011 10.202 10.475 0.4189 2.7199 0.5155 21603TIP3 OH226317 2.251 0.413 3.069 -0.5395 -0.5506 0.1669 21603TIP3 H126318 2.327 0.389 3.122 -0.8671 -0.3550 0.7351 21603TIP3 H226319 2.180 0.358 3.103 -1.1954 0.8831 1.1956 21604TIP3 OH226320 3.237 0.067 7.020 0.6527 0.5505 -0.0619 21604TIP3 H126321 3.216 12.143 7.005 -0.1761 0.4675 1.4073 21604TIP3 H226322 3.323 0.079 6.981 0.9561 -0.9554 0.0968 21605TIP3 OH226323 2.849 8.085 0.922 -0.8325 -0.3203 0.3800 21605TIP3 H126324 2.756 8.062 0.922 -0.5783 -1.4612 1.6182 21605TIP3 H226325 2.860 8.143 0.997 -0.5592 -0.1278 0.1915 21606TIP3 OH226326 3.718 8.627 8.970 0.6548 0.6973 1.0722 21606TIP3 H126327 3.690 8.711 8.932 1.7634 1.1857 1.2825 21606TIP3 H226328 3.772 8.652 9.045 0.7750 -0.2177 1.3020 21607TIP3 OH226329 3.378 3.034 0.639 -0.2727 0.1708 0.5128 21607TIP3 H126330 3.441 2.988 0.585 -1.4336 -0.9470 0.0445 21607TIP3 H226331 3.359 3.114 0.591 -0.5636 -0.3537 -0.2821 21608TIP3 OH226332 8.856 10.747 0.221 0.3227 -0.1540 -0.2099 21608TIP3 H126333 8.935 10.798 0.202 0.1699 0.5423 0.8904 21608TIP3 H226334 8.784 10.802 0.192 0.1673 0.1490 0.7260 21609TIP3 OH226335 10.783 3.569 2.909 0.5685 0.5074 -0.0531 21609TIP3 H126336 10.719 3.534 2.847 0.6900 0.0824 0.0591 21609TIP3 H226337 10.730 3.598 2.984 0.3868 1.3406 -0.4940 21610TIP3 OH226338 7.221 6.552 4.304 -0.1572 0.2585 -0.2030 21610TIP3 H126339 7.298 6.609 4.297 0.1458 -0.0421 0.5189 21610TIP3 H226340 7.203 6.547 4.398 1.0022 -2.3185 -0.0180 21611TIP3 OH226341 2.010 3.541 10.529 -0.0371 -0.5172 0.1557 21611TIP3 H126342 2.070 3.610 10.558 -1.3430 1.5409 -1.7054 21611TIP3 H226343 1.935 3.549 10.587 -0.8422 0.7366 -1.0043 21612TIP3 OH226344 6.626 3.407 2.698 0.3460 -0.7317 -0.1156 21612TIP3 H126345 6.721 3.414 2.710 0.4343 -2.3792 0.4775 21612TIP3 H226346 6.601 3.329 2.749 -1.2829 -0.5026 -0.4907 21613TIP3 OH226347 1.172 0.990 9.558 -0.4754 0.5409 0.1519 21613TIP3 H126348 1.121 0.999 9.639 1.7152 -1.8415 1.9794 21613TIP3 H226349 1.238 1.060 9.563 1.0493 -0.9128 1.6768 21614TIP3 OH226350 11.250 6.055 6.361 0.3267 -1.2464 -0.3853 21614TIP3 H126351 11.317 5.990 6.383 0.0921 -1.5572 -0.5675 21614TIP3 H226352 11.236 6.104 6.442 1.8464 -0.1683 -0.7235 21615TIP3 OH226353 7.142 0.943 2.652 0.1186 -0.0737 -0.3843 21615TIP3 H126354 7.175 0.911 2.567 0.3127 0.2259 -0.4243 21615TIP3 H226355 7.047 0.933 2.646 0.0153 1.1956 -1.1606 21616TIP3 OH226356 7.975 10.277 7.411 -0.0460 -0.3939 -0.6667 21616TIP3 H126357 8.006 10.357 7.452 -1.7973 0.9775 -1.8327 21616TIP3 H226358 8.054 10.231 7.383 1.0642 -0.0647 1.7150 21617TIP3 OH226359 8.548 9.070 9.053 0.0239 0.2143 -0.0795 21617TIP3 H126360 8.630 9.022 9.044 -0.1373 0.0380 -0.5982 21617TIP3 H226361 8.511 9.037 9.136 0.6125 0.5136 0.3114 21618TIP3 OH226362 5.702 4.091 9.654 0.2405 -0.0759 -0.2524 21618TIP3 H126363 5.733 4.179 9.635 1.4336 0.0374 1.8067 21618TIP3 H226364 5.764 4.034 9.608 0.4278 0.1754 -0.3162 21619TIP3 OH226365 5.216 10.996 8.948 0.2015 -0.1049 0.2142 21619TIP3 H126366 5.237 10.920 8.895 -0.5092 0.4314 -0.8844 21619TIP3 H226367 5.300 11.042 8.959 0.1286 0.6928 -1.9760 21620TIP3 OH226368 8.137 6.024 8.754 -0.1278 0.0917 -0.4621 21620TIP3 H126369 8.220 6.063 8.726 -0.1129 0.1806 -0.2971 21620TIP3 H226370 8.161 5.940 8.791 -0.1701 -0.1125 -0.8936 21621TIP3 OH226371 0.984 8.046 1.236 -0.0678 -0.2478 -0.5428 21621TIP3 H126372 0.907 7.999 1.204 0.4530 -1.5708 0.0896 21621TIP3 H226373 1.059 7.993 1.208 0.5257 0.0952 0.3495 21622TIP3 OH226374 9.680 5.278 10.269 -0.2991 0.1025 -0.3449 21622TIP3 H126375 9.711 5.190 10.245 -0.5579 0.2086 -1.0914 21622TIP3 H226376 9.667 5.274 10.364 0.6038 -0.3792 -0.2330 21623TIP3 OH226377 7.554 8.322 8.748 0.0199 0.5107 -0.1947 21623TIP3 H126378 7.551 8.335 8.843 -2.0040 0.9431 -0.2872 21623TIP3 H226379 7.588 8.405 8.714 1.7173 0.0103 0.1656 21624TIP3 OH226380 3.733 0.813 9.652 -0.1243 0.2448 0.0241 21624TIP3 H126381 3.728 0.860 9.569 -2.0177 -2.3921 -1.4823 21624TIP3 H226382 3.651 0.765 9.658 0.4321 -0.5402 2.9130 21625TIP3 OH226383 8.766 0.220 9.343 -0.3308 -0.2352 -0.5775 21625TIP3 H126384 8.827 0.146 9.343 1.6265 1.2498 -2.9618 21625TIP3 H226385 8.687 0.185 9.301 -0.2884 -1.5340 0.3432 21626TIP3 OH226386 10.689 1.626 10.798 -0.4937 0.5496 -0.4340 21626TIP3 H126387 10.688 1.693 10.730 -2.9235 -0.6572 -1.7139 21626TIP3 H226388 10.598 1.617 10.825 -0.8742 -4.1371 -2.3955 21627TIP3 OH226389 7.080 11.420 4.100 0.7466 -0.0033 -0.5430 21627TIP3 H126390 7.094 11.330 4.129 2.1559 0.0656 -0.9606 21627TIP3 H226391 7.003 11.416 4.044 -0.8517 -0.4721 1.5392 21628TIP3 OH226392 4.679 6.950 0.335 0.3032 -0.6698 0.6538 21628TIP3 H126393 4.650 6.861 0.316 -0.3391 -0.9030 2.5083 21628TIP3 H226394 4.603 6.992 0.376 0.9687 0.3741 0.8630 21629TIP3 OH226395 9.368 6.110 1.306 -0.1867 0.5782 0.0749 21629TIP3 H126396 9.279 6.076 1.313 -0.7446 2.1350 1.3375 21629TIP3 H226397 9.420 6.052 1.362 -0.0251 -1.3143 -1.9103 21630TIP3 OH226398 0.147 4.753 9.965 -0.1129 -0.3195 -0.0802 21630TIP3 H126399 0.213 4.751 10.034 -0.8468 1.8138 0.7609 21630TIP3 H226400 0.081 4.689 9.993 0.6182 -1.0107 0.0871 21631TIP3 OH226401 11.354 3.758 8.878 -0.4352 -0.1320 -0.2900 21631TIP3 H126402 11.328 3.788 8.965 4.2583 0.3145 1.2860 21631TIP3 H226403 11.364 3.838 8.826 0.3064 -0.0485 -0.0258 21632TIP3 OH226404 6.111 3.052 2.277 -0.7584 -0.1181 -0.3935 21632TIP3 H126405 6.024 3.022 2.304 -0.3249 -0.1302 1.0420 21632TIP3 H226406 6.125 3.133 2.326 0.0604 -0.1406 -0.5764 21633TIP3 OH226407 2.500 0.788 2.372 -0.1003 0.1277 0.2243 21633TIP3 H126408 2.474 0.851 2.439 -1.2922 -2.9917 2.9799 21633TIP3 H226409 2.421 0.738 2.353 0.5442 -0.0180 -2.5945 21634TIP3 OH226410 11.216 2.374 2.515 -0.8960 -0.2348 -0.4053 21634TIP3 H126411 11.143 2.343 2.569 -1.7262 2.2632 0.0132 21634TIP3 H226412 11.278 2.301 2.514 -1.7673 -1.1105 2.2334 21635TIP3 OH226413 0.563 7.611 1.946 -0.0524 -0.1264 0.6198 21635TIP3 H126414 0.477 7.572 1.953 -0.6925 1.1949 0.5001 21635TIP3 H226415 0.599 7.606 2.035 -0.4697 -0.2015 0.7857 21636TIP3 OH226416 3.635 0.606 9.906 0.6968 0.9278 -0.0629 21636TIP3 H126417 3.615 0.645 9.821 -0.3625 0.8680 0.1488 21636TIP3 H226418 3.568 0.640 9.965 1.0319 0.4611 0.6078 21637TIP3 OH226419 4.250 8.987 2.055 0.5034 -0.1944 -0.0051 21637TIP3 H126420 4.202 8.916 2.098 -0.0933 0.2628 0.0892 21637TIP3 H226421 4.190 9.061 2.055 0.8769 0.1193 -0.7103 21638TIP3 OH226422 2.927 10.224 9.814 0.0351 -0.2331 -0.5719 21638TIP3 H126423 2.858 10.160 9.794 0.6442 -0.7098 -1.1964 21638TIP3 H226424 3.002 10.195 9.762 1.2333 -0.6419 1.3028 21639TIP3 OH226425 9.558 6.249 7.313 -0.5672 0.2908 0.6886 21639TIP3 H126426 9.648 6.276 7.295 -0.4348 -0.7245 -0.3119 21639TIP3 H226427 9.516 6.249 7.227 -2.0145 2.3611 1.3405 21640TIP3 OH226428 1.870 4.116 0.216 0.2030 -0.6353 -0.0168 21640TIP3 H126429 1.950 4.124 0.267 -0.5088 -1.9422 1.3853 21640TIP3 H226430 1.812 4.184 0.250 0.8712 0.7183 -1.4490 21641TIP3 OH226431 5.510 8.658 2.012 -0.3988 -0.0525 0.1595 21641TIP3 H126432 5.506 8.570 1.974 -0.2204 0.2114 -0.4830 21641TIP3 H226433 5.431 8.665 2.065 -0.7753 -0.3418 -0.3560 21642TIP3 OH226434 10.356 6.680 10.594 -0.6286 -0.7179 -0.3628 21642TIP3 H126435 10.350 6.601 10.648 -1.7906 0.1344 0.8309 21642TIP3 H226436 10.298 6.662 10.520 -0.3826 -1.2388 -0.4305 21643TIP3 OH226437 9.294 5.023 2.592 -0.6592 -0.4006 0.6316 21643TIP3 H126438 9.254 4.978 2.517 -2.5391 -1.5706 2.2464 21643TIP3 H226439 9.220 5.057 2.642 0.5669 0.6736 1.7801 21644TIP3 OH226440 11.086 8.332 0.338 0.0606 -0.4170 0.2968 21644TIP3 H126441 11.142 8.254 0.340 -0.3145 -0.6899 0.2548 21644TIP3 H226442 11.081 8.356 0.245 -2.0621 -1.9883 -0.0664 21645TIP3 OH226443 9.124 4.411 10.493 -0.4562 -0.1112 0.0902 21645TIP3 H126444 9.155 4.406 10.403 0.5808 0.7244 0.3811 21645TIP3 H226445 9.041 4.363 10.492 -0.7080 0.2887 -1.4118 21646TIP3 OH226446 6.189 3.686 0.711 0.5951 -0.3105 0.4033 21646TIP3 H126447 6.124 3.617 0.700 0.9775 -0.9857 2.0731 21646TIP3 H226448 6.259 3.664 0.649 1.3850 -2.3086 1.9031 21647TIP3 OH226449 7.080 7.553 2.363 -0.1802 0.1861 0.6061 21647TIP3 H126450 7.021 7.615 2.407 -0.3754 0.5774 -0.1819 21647TIP3 H226451 7.141 7.525 2.431 -1.8041 -0.9136 1.6779 21648TIP3 OH226452 5.634 4.176 8.634 -0.3295 -0.1367 -0.0262 21648TIP3 H126453 5.725 4.182 8.605 -0.9390 0.9097 -1.8998 21648TIP3 H226454 5.598 4.263 8.619 -2.0123 -0.9140 -0.7671 21649TIP3 OH226455 5.225 10.132 10.008 0.3251 -0.3385 0.3276 21649TIP3 H126456 5.310 10.149 9.968 -0.1953 -2.3486 -1.8873 21649TIP3 H226457 5.233 10.043 10.044 -0.4967 -0.0964 1.1437 21650TIP3 OH226458 4.706 11.154 3.256 -0.2908 0.8681 0.5177 21650TIP3 H126459 4.667 11.155 3.169 -1.0306 -1.6588 0.7390 21650TIP3 H226460 4.728 11.245 3.274 -0.7839 1.5480 -1.9947 21651TIP3 OH226461 5.503 8.247 7.479 -0.0293 0.6062 -0.2239 21651TIP3 H126462 5.541 8.254 7.392 -0.7727 -1.0994 -0.7216 21651TIP3 H226463 5.412 8.274 7.468 -0.6623 -1.4552 -0.4410 21652TIP3 OH226464 9.540 4.558 2.041 -0.5219 0.3193 -0.8310 21652TIP3 H126465 9.472 4.516 1.988 -1.3511 -0.3584 0.6985 21652TIP3 H226466 9.492 4.610 2.106 0.4554 1.0185 -0.6326 21653TIP3 OH226467 1.452 10.396 3.261 -0.2436 -0.0392 0.0902 21653TIP3 H126468 1.377 10.439 3.222 0.0307 0.3761 0.0140 21653TIP3 H226469 1.455 10.428 3.351 0.4279 0.7287 -0.1957 21654TIP3 OH226470 9.729 4.285 2.983 0.4187 -0.1131 -0.0461 21654TIP3 H126471 9.710 4.346 3.054 -0.5837 -0.8438 0.3396 21654TIP3 H226472 9.726 4.338 2.904 -0.6275 0.3170 0.2648 21655TIP3 OH226473 3.495 9.137 10.569 -0.9637 0.2159 0.4265 21655TIP3 H126474 3.547 9.101 10.641 0.9350 -0.4523 -1.1819 21655TIP3 H226475 3.559 9.179 10.512 -2.1615 -0.6286 -1.6582 21656TIP3 OH226476 2.547 9.969 2.326 -0.1113 -0.1686 -0.3355 21656TIP3 H126477 2.634 10.009 2.336 -1.0444 1.3116 3.7514 21656TIP3 H226478 2.490 10.021 2.383 -3.1676 -2.6770 -0.8375 21657TIP3 OH226479 2.783 8.521 7.397 -0.2007 -0.1937 -0.1963 21657TIP3 H126480 2.878 8.507 7.397 0.1424 1.8135 -1.2759 21657TIP3 H226481 2.749 8.455 7.336 0.7735 0.4460 -1.4888 21658TIP3 OH226482 4.448 5.779 5.676 -0.0047 0.4761 0.2356 21658TIP3 H126483 4.394 5.700 5.670 2.9037 -1.5870 -1.0656 21658TIP3 H226484 4.471 5.786 5.769 -1.2203 0.5043 0.5467 21659TIP3 OH226485 9.458 1.683 9.933 0.0911 -0.2490 -0.5870 21659TIP3 H126486 9.504 1.631 9.998 -0.6981 -1.3559 -0.8876 21659TIP3 H226487 9.523 1.702 9.866 0.4316 -0.6856 -0.3785 21660TIP3 OH226488 9.685 10.611 9.312 0.1345 -0.0095 -0.2640 21660TIP3 H126489 9.671 10.667 9.388 0.8693 -1.5772 1.0952 21660TIP3 H226490 9.756 10.553 9.338 -0.7817 -1.7665 -1.4746 21661TIP3 OH226491 6.064 4.187 1.271 0.4125 -0.1795 -0.1956 21661TIP3 H126492 6.074 4.163 1.363 0.3557 -0.1563 -0.1833 21661TIP3 H226493 6.141 4.149 1.227 0.8887 0.5360 0.0011 21662TIP3 OH226494 3.286 1.030 8.899 0.0431 -0.0334 0.2900 21662TIP3 H126495 3.265 0.937 8.896 1.3268 -0.3471 0.2774 21662TIP3 H226496 3.230 1.066 8.968 -0.9992 -0.6597 -0.2143 21663TIP3 OH226497 4.058 3.296 8.513 0.4853 -0.1748 -0.1692 21663TIP3 H126498 4.138 3.277 8.462 -0.0849 0.2076 -1.2450 21663TIP3 H226499 3.994 3.232 8.481 1.1291 -2.5397 2.8251 21664TIP3 OH226500 3.217 10.842 2.545 0.3745 0.6893 -0.1466 21664TIP3 H126501 3.247 10.800 2.464 0.7205 -0.2230 0.4484 21664TIP3 H226502 3.236 10.935 2.531 0.5439 0.5313 -1.0650 21665TIP3 OH226503 9.930 5.297 9.949 -0.5779 0.0805 0.0819 21665TIP3 H126504 9.900 5.211 9.980 -0.4752 0.4523 1.2758 21665TIP3 H226505 9.976 5.278 9.868 0.9412 -1.2377 1.1907 21666TIP3 OH226506 12.041 9.352 2.267 0.0905 -0.2113 0.5550 21666TIP3 H126507 11.956 9.342 2.226 -0.6913 0.3533 1.9549 21666TIP3 H226508 12.064 9.444 2.252 1.1067 -0.6820 -0.9714 21667TIP3 OH226509 4.129 5.606 4.530 0.2450 0.5849 -0.5984 21667TIP3 H126510 4.062 5.655 4.577 -0.4724 -0.1384 -0.8363 21667TIP3 H226511 4.212 5.633 4.569 -0.2601 0.8344 0.3026 21668TIP3 OH226512 11.710 7.753 1.169 0.0152 -0.2565 -0.4560 21668TIP3 H126513 11.752 7.703 1.098 -0.6015 0.3053 -1.2388 21668TIP3 H226514 11.627 7.708 1.183 -0.3664 0.3032 -0.8875 21669TIP3 OH226515 0.207 10.582 8.386 -0.1510 -1.0965 0.3037 21669TIP3 H126516 0.265 10.507 8.397 0.4879 -0.5781 0.5399 21669TIP3 H226517 0.170 10.596 8.474 -0.5389 -1.3484 0.1812 21670TIP3 OH226518 7.833 8.919 2.619 0.1762 0.0216 -0.2572 21670TIP3 H126519 7.845 8.970 2.699 -1.7044 0.1536 -0.0222 21670TIP3 H226520 7.890 8.962 2.555 0.3475 1.0170 0.5373 21671TIP3 OH226521 1.095 0.816 9.368 -0.4707 0.4167 0.1583 21671TIP3 H126522 1.027 0.861 9.318 -0.3841 1.5700 1.0308 21671TIP3 H226523 1.110 0.873 9.444 1.8557 0.4536 -0.2722 21672TIP3 OH226524 3.854 1.947 2.649 -0.0828 -0.5947 0.0258 21672TIP3 H126525 3.949 1.958 2.656 0.1020 0.2778 -2.7280 21672TIP3 H226526 3.821 2.037 2.650 -0.6578 -0.7813 -1.0357 21673TIP3 OH226527 3.009 11.698 8.577 0.0178 0.0678 -0.1974 21673TIP3 H126528 3.027 11.751 8.654 0.1778 -1.4454 0.8458 21673TIP3 H226529 2.989 11.611 8.612 -0.1853 -0.5843 -1.8488 21674TIP3 OH226530 7.971 1.407 3.476 0.5695 0.5885 0.3409 21674TIP3 H126531 7.951 1.470 3.545 0.1770 1.2679 -0.3744 21674TIP3 H226532 8.066 1.400 3.477 0.5517 0.2658 1.2213 21675TIP3 OH226533 9.396 0.514 8.575 0.2685 0.1226 0.2645 21675TIP3 H126534 9.486 0.504 8.545 0.0441 -2.2642 0.1719 21675TIP3 H226535 9.350 0.437 8.541 -1.4934 0.5688 1.4577 21676TIP3 OH226536 9.188 9.799 0.368 1.1677 0.5564 0.2537 21676TIP3 H126537 9.240 9.842 0.436 -0.1243 -0.1546 1.7319 21676TIP3 H226538 9.135 9.870 0.331 1.0522 0.7471 0.7699 21677TIP3 OH226539 2.659 9.642 2.529 -0.4788 -0.2050 0.0987 21677TIP3 H126540 2.666 9.658 2.623 0.7069 -0.2615 0.0405 21677TIP3 H226541 2.728 9.695 2.490 -0.3773 -0.8577 -0.6499 21678TIP3 OH226542 9.758 1.213 9.662 -0.5638 0.2364 0.7173 21678TIP3 H126543 9.761 1.280 9.593 -0.7255 0.6801 1.1384 21678TIP3 H226544 9.771 1.131 9.615 1.6464 0.6897 0.4002 21679TIP3 OH226545 9.030 2.187 2.484 -1.1438 0.2326 0.8413 21679TIP3 H126546 9.087 2.145 2.419 -1.8255 0.9981 -0.2838 21679TIP3 H226547 9.029 2.125 2.558 -1.8022 -1.5667 -0.5905 21680TIP3 OH226548 2.292 10.908 7.611 0.3735 -0.1197 -0.1303 21680TIP3 H126549 2.371 10.886 7.562 0.1035 -0.1215 -0.5678 21680TIP3 H226550 2.289 11.004 7.609 -2.0381 -0.0796 -4.0742 21681TIP3 OH226551 11.693 3.142 7.170 -0.9521 0.9580 0.3757 21681TIP3 H126552 11.766 3.131 7.231 -0.3643 -0.2035 -0.5101 21681TIP3 H226553 11.645 3.059 7.174 -1.3401 1.1460 -0.1900 21682TIP3 OH226554 11.492 10.807 2.990 0.2067 -0.7478 0.2162 21682TIP3 H126555 11.549 10.878 3.018 0.2596 -0.7660 0.1553 21682TIP3 H226556 11.455 10.836 2.906 1.6367 -1.5486 -0.7285 21683TIP3 OH226557 0.720 11.649 9.132 0.7479 -0.3911 0.7104 21683TIP3 H126558 0.806 11.690 9.121 1.4449 -1.1151 2.9980 21683TIP3 H226559 0.723 11.570 9.078 0.0299 1.4686 -2.3142 21684TIP3 OH226560 1.301 5.395 10.698 -0.5982 0.0440 -0.3934 21684TIP3 H126561 1.267 5.328 10.758 -1.2780 1.0432 0.3800 21684TIP3 H226562 1.231 5.408 10.634 0.0400 -0.8638 -1.2969 21685TIP3 OH226563 6.092 9.467 0.718 0.1143 -0.2488 0.1019 21685TIP3 H126564 6.165 9.417 0.681 0.3137 -0.0673 0.2481 21685TIP3 H226565 6.080 9.430 0.805 -0.2038 -0.5209 -0.0536 21686TIP3 OH226566 11.175 8.432 10.876 0.3125 -0.5128 0.1267 21686TIP3 H126567 11.145 8.341 10.886 0.1049 -0.5139 -0.4928 21686TIP3 H226568 11.262 8.424 10.837 0.3074 -0.4409 0.1030 21687TIP3 OH226569 4.188 11.050 0.718 -0.2749 -0.1847 0.0936 21687TIP3 H126570 4.199 10.982 0.785 1.3436 0.9828 1.1229 21687TIP3 H226571 4.111 11.099 0.746 -0.8942 -1.0251 -0.1276 21688TIP3 OH226572 9.269 4.018 3.733 0.3777 0.0856 -0.3384 21688TIP3 H126573 9.289 3.971 3.814 2.8905 -0.1357 -0.9834 21688TIP3 H226574 9.262 3.949 3.667 -1.3784 0.2848 -0.4186 21689TIP3 OH226575 3.336 6.247 1.326 0.1965 -0.5644 -0.2301 21689TIP3 H126576 3.292 6.168 1.357 -0.4412 -0.6697 -1.3790 21689TIP3 H226577 3.374 6.285 1.406 -0.4488 -1.4137 0.5091 21690TIP3 OH226578 2.553 0.366 2.093 0.1507 -0.1742 0.1442 21690TIP3 H126579 2.537 0.336 2.003 0.1901 -3.6778 1.1401 21690TIP3 H226580 2.637 0.326 2.117 1.2797 2.5199 1.1096 21691TIP3 OH226581 6.840 11.912 1.903 -0.0267 -0.0106 -0.2970 21691TIP3 H126582 6.829 11.980 1.836 0.0364 1.0774 0.7676 21691TIP3 H226583 6.880 11.839 1.856 0.9970 1.1111 -1.2286 21692TIP3 OH226584 7.788 9.555 0.042 -0.0032 -0.2009 -0.0127 21692TIP3 H126585 7.868 9.517 0.080 -0.3475 -0.3281 0.6006 21692TIP3 H226586 7.789 9.646 0.069 0.0550 -0.1457 -0.2036 21693TIP3 OH226587 0.174 10.067 8.200 -0.3127 0.3872 0.2650 21693TIP3 H126588 0.184 10.042 8.108 0.1972 -0.6528 0.5822 21693TIP3 H226589 0.084 10.100 8.207 -0.2763 0.7016 -0.6488 21694TIP3 OH226590 1.572 7.348 11.009 -0.1319 -0.4992 0.2005 21694TIP3 H126591 1.646 7.408 10.997 0.9508 -1.9405 -0.7829 21694TIP3 H226592 1.496 7.404 11.015 0.7469 0.9764 -1.3754 21695TIP3 OH226593 3.749 2.273 7.986 -0.4335 0.4083 -0.7754 21695TIP3 H126594 3.772 2.313 7.902 -1.4334 0.6401 -0.9456 21695TIP3 H226595 3.831 2.233 8.016 0.3401 1.7185 -1.0751 21696TIP3 OH226596 5.810 0.537 9.948 -0.0487 0.0494 -0.0194 21696TIP3 H126597 5.719 0.544 9.922 -0.0529 -0.2778 -0.1021 21696TIP3 H226598 5.858 0.594 9.887 -0.1915 0.1949 0.0045 21697TIP3 OH226599 4.709 6.671 10.366 0.1268 0.8221 -0.2025 21697TIP3 H126600 4.789 6.653 10.414 -0.2916 -2.9352 -0.6014 21697TIP3 H226601 4.671 6.748 10.409 3.3088 2.0332 0.6782 21698TIP3 OH226602 0.203 9.414 8.677 0.6961 0.1206 1.0356 21698TIP3 H126603 0.144 9.342 8.701 -1.3943 2.0367 1.9510 21698TIP3 H226604 0.173 9.443 8.591 0.5864 0.8140 1.3006 21699TIP3 OH226605 12.014 1.736 0.902 0.0455 -0.0669 0.3842 21699TIP3 H126606 12.064 1.745 0.821 -0.3344 0.2180 0.1781 21699TIP3 H226607 11.941 1.679 0.879 -1.3863 1.8643 -0.1151 21700TIP3 OH226608 9.428 5.405 7.147 0.1897 0.0411 0.5096 21700TIP3 H126609 9.499 5.363 7.196 0.6150 -0.0405 -0.1673 21700TIP3 H226610 9.374 5.447 7.214 1.2553 0.6731 0.9881 21701TIP3 OH226611 2.207 4.708 1.965 0.3642 0.2511 -0.1405 21701TIP3 H126612 2.235 4.740 2.051 -1.8637 -1.5972 1.3828 21701TIP3 H226613 2.192 4.788 1.914 0.2582 1.4619 1.6875 21702TIP3 OH226614 3.176 6.036 2.178 -0.1048 -0.6015 -0.2530 21702TIP3 H126615 3.138 6.097 2.241 0.9905 -0.0392 -0.1068 21702TIP3 H226616 3.238 5.984 2.229 0.2605 -0.6334 -0.7183 21703TIP3 OH226617 5.336 3.530 2.271 -0.4689 -0.0594 0.3147 21703TIP3 H126618 5.425 3.565 2.262 -0.8959 1.0126 0.1614 21703TIP3 H226619 5.280 3.607 2.278 -1.6823 -0.6314 -2.1267 21704TIP3 OH226620 3.822 4.667 0.286 -0.3573 -0.6508 0.5552 21704TIP3 H126621 3.817 4.749 0.237 1.9975 0.4400 2.0064 21704TIP3 H226622 3.751 4.613 0.249 -0.4662 1.1143 -2.0636 21705TIP3 OH226623 10.009 11.991 3.592 -0.0546 -0.2795 -0.4654 21705TIP3 H126624 9.953 11.997 3.669 -2.3786 -1.3149 -1.9516 21705TIP3 H226625 9.962 12.040 3.525 2.2890 1.2508 -1.0881 21706TIP3 OH226626 7.983 0.957 1.765 0.3091 0.1970 -0.4551 21706TIP3 H126627 8.052 0.899 1.798 0.2047 -0.6855 -1.7477 21706TIP3 H226628 8.018 0.993 1.684 -0.6621 -0.0976 -1.0168 21707TIP3 OH226629 6.838 12.000 0.217 0.2006 0.2505 -0.0358 21707TIP3 H126630 6.782 12.049 0.157 2.5319 1.9436 -0.9744 21707TIP3 H226631 6.788 11.994 0.299 -1.5732 1.0777 -1.0279 21708TIP3 OH226632 9.558 5.940 7.147 0.1061 -0.6551 -0.1739 21708TIP3 H126633 9.500 5.898 7.211 0.0556 -0.1050 0.1557 21708TIP3 H226634 9.539 5.897 7.064 0.7217 -1.9148 0.3178 21709TIP3 OH226635 2.218 2.379 3.200 0.1483 -0.1721 0.2303 21709TIP3 H126636 2.281 2.370 3.271 -2.0539 -3.5859 2.0546 21709TIP3 H226637 2.245 2.313 3.136 -0.9937 -1.0828 0.6461 21710TIP3 OH226638 11.118 5.087 0.721 -0.4841 0.1015 0.5249 21710TIP3 H126639 11.168 5.048 0.793 -0.6687 -1.0852 0.0412 21710TIP3 H226640 11.065 5.015 0.688 -1.4221 0.9770 0.0752 21711TIP3 OH226641 4.136 6.940 9.284 0.6333 0.1764 -0.1589 21711TIP3 H126642 4.094 6.991 9.353 -0.3765 0.4623 -0.9688 21711TIP3 H226643 4.203 6.999 9.249 -0.7846 1.1375 -1.3479 21712TIP3 OH226644 2.195 7.098 0.476 0.0570 0.2123 -0.5493 21712TIP3 H126645 2.208 7.146 0.395 0.8337 -2.2169 -1.9465 21712TIP3 H226646 2.130 7.031 0.455 1.8225 -1.8382 0.1537 21713TIP3 OH226647 11.726 2.377 2.790 -0.0479 -0.0369 0.0254 21713TIP3 H126648 11.774 2.438 2.734 0.1439 -1.2253 -1.1580 21713TIP3 H226649 11.658 2.341 2.733 0.1787 -1.3113 0.5324 21714TIP3 OH226650 3.372 11.184 9.029 -0.6471 0.2512 0.0337 21714TIP3 H126651 3.449 11.239 9.039 -0.9109 0.4322 1.1799 21714TIP3 H226652 3.341 11.169 9.118 -2.9233 1.5735 -0.4515 21715TIP3 OH226653 9.750 4.589 9.355 -0.0054 -0.0392 -0.7143 21715TIP3 H126654 9.725 4.680 9.338 -1.4045 0.2321 2.1786 21715TIP3 H226655 9.809 4.594 9.430 2.0341 -1.3904 -2.1412 21716TIP3 OH226656 9.570 3.224 9.364 0.7139 -0.1903 0.1061 21716TIP3 H126657 9.600 3.228 9.455 1.4296 -0.9882 -0.0831 21716TIP3 H226658 9.578 3.314 9.332 0.0208 0.1938 0.9522 21717TIP3 OH226659 9.108 6.272 0.071 -0.5786 0.1764 0.0652 21717TIP3 H126660 9.048 6.312 0.009 0.9631 1.4882 -0.6663 21717TIP3 H226661 9.128 6.186 0.033 -2.1037 -0.3684 0.4326 21718TIP3 OH226662 10.366 9.398 1.499 -0.5323 0.6079 0.3711 21718TIP3 H126663 10.323 9.480 1.472 0.6995 1.3576 0.6206 21718TIP3 H226664 10.298 9.351 1.547 -1.0360 1.8783 0.9623 21719TIP3 OH226665 7.759 0.557 1.541 -0.0411 0.1344 0.4070 21719TIP3 H126666 7.754 0.647 1.573 -1.3844 0.7468 -1.3210 21719TIP3 H226667 7.752 0.503 1.619 1.5552 1.5000 1.5747 21720TIP3 OH226668 6.509 5.201 3.255 0.0363 0.1847 0.3833 21720TIP3 H126669 6.482 5.293 3.251 0.7240 0.3599 -2.1318 21720TIP3 H226670 6.451 5.161 3.320 -0.4001 2.3318 1.3937 21721TIP3 OH226671 6.392 8.276 1.171 0.0485 0.3920 -0.3004 21721TIP3 H126672 6.481 8.263 1.206 0.7373 -0.3016 -2.1968 21721TIP3 H226673 6.403 8.337 1.098 -1.1266 0.6993 -0.2433 21722TIP3 OH226674 9.733 5.766 8.539 -0.3701 -0.2568 0.1645 21722TIP3 H126675 9.652 5.780 8.490 -0.5174 -2.0475 -0.1505 21722TIP3 H226676 9.799 5.749 8.472 -0.3771 -1.7909 0.5292 21723TIP3 OH226677 3.409 2.610 2.140 -0.1136 0.3570 -0.0671 21723TIP3 H126678 3.405 2.702 2.114 -1.3246 0.9033 1.8211 21723TIP3 H226679 3.427 2.563 2.059 -0.9333 2.1405 -1.3650 21724TIP3 OH226680 4.462 6.209 8.945 0.0217 0.3914 0.6974 21724TIP3 H126681 4.514 6.232 9.021 0.0042 0.5800 0.6516 21724TIP3 H226682 4.451 6.291 8.897 1.8770 -0.0908 -0.6649 21725TIP3 OH226683 10.342 9.767 9.134 -0.4274 0.9199 0.4817 21725TIP3 H126684 10.347 9.703 9.062 0.3295 -0.0864 1.3957 21725TIP3 H226685 10.429 9.808 9.135 0.2228 -0.4165 1.9929 21726TIP3 OH226686 3.127 2.062 3.108 -0.2985 -0.2480 -0.2043 21726TIP3 H126687 3.168 2.131 3.056 1.6114 -2.5166 -1.9749 21726TIP3 H226688 3.079 2.009 3.044 0.2338 -1.8624 0.6772 21727TIP3 OH226689 2.788 5.937 0.660 -0.0832 -0.2642 0.6414 21727TIP3 H126690 2.840 5.986 0.723 -0.1149 0.2955 0.2410 21727TIP3 H226691 2.852 5.882 0.614 0.0360 -0.1806 0.7074 21728TIP3 OH226692 9.769 1.924 8.776 -0.5125 -0.0616 0.1718 21728TIP3 H126693 9.852 1.875 8.777 0.2906 1.1651 -1.4565 21728TIP3 H226694 9.717 1.880 8.709 -0.4510 0.2780 -0.0995 21729TIP3 OH226695 11.774 4.241 9.457 -0.2682 -0.5298 -0.5051 21729TIP3 H126696 11.840 4.173 9.449 0.5600 -0.0456 1.7089 21729TIP3 H226697 11.794 4.302 9.385 2.3617 0.1098 0.6679 21730TIP3 OH226698 4.876 4.454 0.399 -0.0976 0.0005 0.0096 21730TIP3 H126699 4.864 4.507 0.479 -1.4432 0.7998 -0.6781 21730TIP3 H226700 4.787 4.438 0.368 0.4030 1.1902 -2.2748 21731TIP3 OH226701 5.708 1.863 3.294 -0.0599 -0.7679 -0.0362 21731TIP3 H126702 5.761 1.847 3.216 0.7171 1.4679 -0.0447 21731TIP3 H226703 5.644 1.929 3.266 -0.4496 -0.7218 0.9373 21732TIP3 OH226704 6.624 1.618 9.559 -0.4098 -0.4308 -0.4833 21732TIP3 H126705 6.640 1.578 9.644 1.4909 0.6966 -0.2466 21732TIP3 H226706 6.642 1.711 9.572 -2.1121 0.1241 -1.6448 21733TIP3 OH226707 7.014 10.595 10.738 0.2468 -0.2010 0.8676 21733TIP3 H126708 7.032 10.516 10.789 -1.9858 0.7631 3.4016 21733TIP3 H226709 7.094 10.647 10.746 1.3339 -1.6636 0.0996 21734TIP3 OH226710 0.025 7.345 9.118 0.1020 -0.1449 -0.0755 21734TIP3 H126711 12.098 7.355 9.108 0.0266 1.7943 1.9042 21734TIP3 H226712 0.062 7.389 9.041 -0.5864 1.1669 0.3274 21735TIP3 OH226713 2.348 8.473 1.050 0.1902 0.7161 0.0526 21735TIP3 H126714 2.335 8.567 1.045 2.0637 1.0586 0.7862 21735TIP3 H226715 2.343 8.453 1.143 -0.0493 0.1092 -0.0850 21736TIP3 OH226716 2.517 11.840 7.905 0.1399 -0.2541 0.0165 21736TIP3 H126717 2.556 11.839 7.993 0.0250 2.7318 0.1920 21736TIP3 H226718 2.592 11.851 7.846 -0.0528 1.6083 0.0720 21737TIP3 OH226719 10.984 2.374 3.544 -0.0291 -0.4083 0.4330 21737TIP3 H126720 10.974 2.279 3.548 -3.3156 -0.3040 -1.3319 21737TIP3 H226721 10.976 2.403 3.635 0.0422 -1.7529 0.8899 21738TIP3 OH226722 6.830 3.756 2.113 -0.0228 0.1997 0.0186 21738TIP3 H126723 6.799 3.827 2.170 -0.0632 -1.4436 2.1890 21738TIP3 H226724 6.914 3.730 2.152 -0.7239 -1.9126 0.2434 21739TIP3 OH226725 0.205 7.491 10.494 0.0711 -0.2651 0.3048 21739TIP3 H126726 0.196 7.429 10.422 -1.0486 -0.3271 0.4822 21739TIP3 H226727 0.299 7.506 10.501 0.1633 0.6280 -1.9271 21740TIP3 OH226728 5.633 0.875 3.087 -0.5578 -0.0336 0.9479 21740TIP3 H126729 5.711 0.928 3.104 -2.7853 2.8681 3.0243 21740TIP3 H226730 5.623 0.878 2.992 0.0609 2.4047 0.8934 21741TIP3 OH226731 5.203 11.195 9.264 0.2832 0.5085 -0.3015 21741TIP3 H126732 5.202 11.111 9.310 -0.4483 1.3188 1.2321 21741TIP3 H226733 5.296 11.213 9.248 0.5712 0.2171 0.9290 21742TIP3 OH226734 8.367 11.819 0.967 0.6584 0.1884 -0.4881 21742TIP3 H126735 8.382 11.739 1.018 -1.1930 0.4991 0.6606 21742TIP3 H226736 8.378 11.793 0.876 -1.4452 -1.8054 -0.2435 21743TIP3 OH226737 11.449 2.132 11.039 0.3442 -0.4676 -0.2123 21743TIP3 H126738 11.385 2.190 0.012 1.6671 1.4679 -0.7696 21743TIP3 H226739 11.409 2.045 11.045 -2.5131 0.6830 -0.9136 21744TIP3 OH226740 4.962 2.041 8.537 -0.3706 0.6125 0.5070 21744TIP3 H126741 4.911 1.960 8.532 -1.3991 1.0339 2.9453 21744TIP3 H226742 4.905 2.107 8.496 -0.1667 0.3955 -0.1356 21745TIP3 OH226743 0.439 5.765 0.557 -0.3346 0.0543 -0.2289 21745TIP3 H126744 0.404 5.799 0.475 0.1657 1.9268 0.2891 21745TIP3 H226745 0.394 5.814 0.625 0.5209 -0.2110 0.5540 21746TIP3 OH226746 5.391 9.336 2.808 -0.2971 -0.5221 -0.2449 21746TIP3 H126747 5.425 9.411 2.759 -1.1574 -0.5880 -0.9827 21746TIP3 H226748 5.403 9.261 2.749 -0.2078 -0.8176 0.1491 21747TIP3 OH226749 7.794 5.270 1.196 -0.6201 -0.1617 0.1561 21747TIP3 H126750 7.745 5.345 1.231 0.1403 1.4113 -1.9090 21747TIP3 H226751 7.777 5.273 1.102 -0.1071 -2.2940 -0.0423 21748TIP3 OH226752 3.259 4.359 9.660 -0.0968 -0.8759 -0.0357 21748TIP3 H126753 3.208 4.286 9.694 -0.5550 -1.2924 -1.5117 21748TIP3 H226754 3.250 4.427 9.726 -0.9111 -1.6409 0.6770 21749TIP3 OH226755 9.517 1.604 9.039 -0.2135 -0.4640 -0.1271 21749TIP3 H126756 9.480 1.681 9.082 0.7101 0.1922 -0.4684 21749TIP3 H226757 9.610 1.626 9.026 -0.1823 -1.1621 -1.2566 21750TIP3 OH226758 8.370 3.947 3.846 -0.3073 -0.1463 0.0893 21750TIP3 H126759 8.410 3.986 3.923 -0.0521 1.2333 -0.7204 21750TIP3 H226760 8.282 3.921 3.875 -0.4427 0.9247 0.6870 21751TIP3 OH226761 3.843 10.271 2.520 0.2582 0.3581 0.3108 21751TIP3 H126762 3.789 10.227 2.585 -1.9291 0.6298 -1.2230 21751TIP3 H226763 3.930 10.232 2.531 -0.6465 -1.4281 1.6390 21752TIP3 OH226764 1.005 11.215 3.111 0.1194 0.1922 -0.2265 21752TIP3 H126765 1.095 11.233 3.083 0.9552 -2.5650 0.3018 21752TIP3 H226766 0.961 11.184 3.032 0.1889 -0.1835 -0.1210 21753TIP3 OH226767 6.773 0.466 10.417 -0.3718 0.0010 -0.6694 21753TIP3 H126768 6.775 0.470 10.321 -0.9009 1.7632 -0.6427 21753TIP3 H226769 6.855 0.506 10.444 0.1826 -1.3042 -0.3759 21754TIP3 OH226770 0.898 11.586 8.048 0.3437 -0.4456 0.1717 21754TIP3 H126771 0.965 11.618 8.109 -0.5355 0.2973 0.7763 21754TIP3 H226772 0.932 11.503 8.016 1.2533 -0.3945 0.9683 21755TIP3 OH226773 7.966 7.076 3.610 -0.7368 -0.1524 0.4035 21755TIP3 H126774 7.935 6.987 3.627 -0.1237 -0.4205 0.1502 21755TIP3 H226775 8.049 7.064 3.564 -0.3878 0.5498 0.8408 21756TIP3 OH226776 0.087 4.960 0.677 0.4421 -0.0184 0.0027 21756TIP3 H126777 0.054 5.010 0.752 1.7174 0.4434 0.2792 21756TIP3 H226778 0.052 5.005 0.600 0.4497 0.4724 0.2855 21757TIP3 OH226779 5.801 2.261 9.851 -0.1590 -0.2941 0.1545 21757TIP3 H126780 5.850 2.231 9.928 -0.7068 -1.4551 0.0796 21757TIP3 H226781 5.764 2.180 9.814 -1.6205 0.4705 -0.1298 21758TIP3 OH226782 3.372 2.846 10.470 -0.1457 -0.0794 0.8593 21758TIP3 H126783 3.284 2.883 10.481 -1.1995 -2.2994 0.6767 21758TIP3 H226784 3.356 2.751 10.465 2.1823 -0.4658 -0.1784 21759TIP3 OH226785 3.974 1.539 8.535 0.2129 0.0122 0.0038 21759TIP3 H126786 3.944 1.544 8.444 1.3083 -1.1557 -0.4528 21759TIP3 H226787 3.928 1.463 8.571 1.6517 -1.0746 -0.3563 21760TIP3 OH226788 0.810 11.092 9.338 0.1260 -0.0769 -0.7626 21760TIP3 H126789 0.871 11.162 9.314 1.1608 -0.7848 -0.3246 21760TIP3 H226790 0.737 11.137 9.380 0.1816 0.8313 -1.6202 21761TIP3 OH226791 9.044 8.564 2.187 0.0877 -0.1887 -0.1513 21761TIP3 H126792 9.105 8.622 2.232 -1.8267 2.9967 -1.3573 21761TIP3 H226793 8.985 8.534 2.257 1.1163 -0.7817 0.4944 21762TIP3 OH226794 5.461 4.664 10.079 0.0316 0.1034 0.7863 21762TIP3 H126795 5.394 4.699 10.138 -2.1172 -0.9914 -0.8353 21762TIP3 H226796 5.541 4.710 10.102 -2.0770 4.5292 0.1867 21763TIP3 OH226797 11.637 0.168 10.008 0.0947 0.4854 0.3567 21763TIP3 H126798 11.571 0.145 10.073 2.0432 -1.0294 1.9314 21763TIP3 H226799 11.591 0.165 9.924 -2.7668 3.4991 1.6080 21764TIP3 OH226800 7.447 4.979 11.064 0.2174 -0.8557 0.2123 21764TIP3 H126801 7.489 4.893 0.006 2.6900 0.1027 -0.9972 21764TIP3 H226802 7.403 4.975 10.979 -1.3882 -1.5334 1.0400 21765TIP3 OH226803 2.852 3.786 1.884 -0.0952 0.6390 0.3591 21765TIP3 H126804 2.781 3.734 1.847 1.8205 -2.1800 0.4056 21765TIP3 H226805 2.809 3.840 1.951 -2.1559 -1.1729 0.6174 21766TIP3 OH226806 3.184 9.389 9.764 -0.5535 0.5599 -0.0482 21766TIP3 H126807 3.097 9.379 9.725 -0.6906 2.6291 -0.4320 21766TIP3 H226808 3.226 9.457 9.711 1.9136 -1.4206 -0.8212 21767TIP3 OH226809 5.731 0.254 1.686 0.1587 -0.2130 -0.1160 21767TIP3 H126810 5.680 0.180 1.718 1.1012 -1.0489 -0.5160 21767TIP3 H226811 5.731 0.244 1.591 0.7113 0.0213 -0.1441 21768TIP3 OH226812 8.820 11.019 2.265 0.6863 0.3526 0.2615 21768TIP3 H126813 8.870 10.952 2.219 -1.1263 -1.2659 0.4950 21768TIP3 H226814 8.791 11.080 2.197 0.1193 -0.6219 -0.3862 21769TIP3 OH226815 4.639 8.337 1.052 -0.2791 -0.6287 0.0014 21769TIP3 H126816 4.604 8.386 0.977 -0.8926 0.4931 0.9892 21769TIP3 H226817 4.711 8.286 1.015 0.9603 1.6359 -0.9878 21770TIP3 OH226818 0.397 6.500 7.558 0.3179 1.0504 -0.1079 21770TIP3 H126819 0.478 6.450 7.568 1.0061 2.0496 -0.4861 21770TIP3 H226820 0.373 6.489 7.466 0.2368 1.0623 -0.0880 21771TIP3 OH226821 4.888 8.589 1.597 -0.2910 -0.7507 -0.3571 21771TIP3 H126822 4.878 8.669 1.648 0.6168 -0.6304 -0.3609 21771TIP3 H226823 4.840 8.607 1.516 -2.2158 -1.1512 0.6336 21772TIP3 OH226824 10.464 3.028 9.508 -0.3768 -0.3720 -0.2923 21772TIP3 H126825 10.541 3.084 9.500 0.2828 -1.0266 1.1311 21772TIP3 H226826 10.487 2.965 9.576 -1.2136 -2.1978 -1.6194 21773TIP3 OH226827 4.252 10.374 10.604 -0.1840 0.3304 -0.0325 21773TIP3 H126828 4.193 10.305 10.573 -1.0547 0.2945 1.5754 21773TIP3 H226829 4.279 10.421 10.525 1.0881 -2.3121 -1.2957 21774TIP3 OH226830 10.788 9.453 1.825 0.1321 -0.0066 0.1577 21774TIP3 H126831 10.822 9.363 1.821 -1.5905 -0.7626 1.2107 21774TIP3 H226832 10.857 9.502 1.871 -0.1708 -1.5231 2.4281 21775TIP3 OH226833 10.499 8.788 3.566 0.2274 0.0185 0.1491 21775TIP3 H126834 10.500 8.693 3.552 -0.3518 -0.2507 1.7100 21775TIP3 H226835 10.418 8.804 3.615 0.8928 1.1482 0.9281 21776TIP3 OH226836 5.537 0.540 2.508 0.2595 0.5923 -0.6738 21776TIP3 H126837 5.519 0.498 2.592 2.4178 0.3875 -0.2439 21776TIP3 H226838 5.570 0.627 2.531 -1.4493 1.4850 -1.4448 21777TIP3 OH226839 10.875 10.131 10.800 0.3453 -0.9134 -0.2688 21777TIP3 H126840 10.901 10.080 10.723 0.8249 0.5781 -1.1397 21777TIP3 H226841 10.780 10.128 10.800 0.3043 -0.2189 -1.4632 21778TIP3 OH226842 1.075 4.968 0.175 -0.5697 -0.1279 -0.3304 21778TIP3 H126843 1.009 5.032 0.147 0.1633 0.1314 -1.5576 21778TIP3 H226844 1.117 5.008 0.251 -0.5420 0.5828 -0.7115 21779TIP3 OH226845 5.492 2.558 10.664 0.1880 -0.0683 -0.0943 21779TIP3 H126846 5.484 2.541 10.758 -0.3260 -1.0668 -0.3009 21779TIP3 H226847 5.469 2.650 10.655 -1.7537 -0.4403 0.5427 21780TIP3 OH226848 6.670 0.085 10.557 0.6577 0.4094 -0.4476 21780TIP3 H126849 6.645 0.036 10.635 0.5362 -0.3106 -0.9293 21780TIP3 H226850 6.586 0.110 10.517 0.6541 -1.5605 -1.7873 21781TIP3 OH226851 3.533 1.421 1.699 -0.2906 0.6755 0.3670 21781TIP3 H126852 3.554 1.330 1.678 1.9367 1.2560 -0.2054 21781TIP3 H226853 3.490 1.455 1.621 1.0757 0.7325 -0.3961 21782TIP3 OH226854 3.680 9.573 10.582 -0.1276 0.1491 0.5508 21782TIP3 H126855 3.718 9.661 10.575 -1.7296 0.8742 0.6621 21782TIP3 H226856 3.668 9.545 10.491 -2.3934 1.3190 0.4358 21783TIP3 OH226857 0.367 0.412 0.882 0.1693 0.2180 -0.4093 21783TIP3 H126858 0.285 0.437 0.925 0.3033 -0.2031 0.1066 21783TIP3 H226859 0.357 0.443 0.792 -1.0968 -0.9444 -0.7193 21784TIP3 OH226860 7.712 10.846 3.482 -0.0949 -0.0939 0.0415 21784TIP3 H126861 7.722 10.754 3.456 1.7040 0.5867 -1.9289 21784TIP3 H226862 7.633 10.875 3.438 0.3328 -0.2323 -0.8341 21785TIP3 OH226863 8.916 7.844 10.265 0.0871 0.1319 0.0308 21785TIP3 H126864 8.907 7.759 10.223 -2.5292 -0.3924 1.4119 21785TIP3 H226865 9.005 7.844 10.301 -0.0966 -2.3902 0.7017 21786TIP3 OH226866 6.414 12.155 10.408 -0.1962 0.0987 -0.6998 21786TIP3 H126867 6.447 0.065 10.364 0.4465 -0.9016 -2.0256 21786TIP3 H226868 6.350 0.022 10.471 1.5758 1.8589 0.2375 21787TIP3 OH226869 9.366 2.054 0.531 -0.1129 -0.2278 -0.2088 21787TIP3 H126870 9.461 2.060 0.546 -0.3032 1.2389 0.6415 21787TIP3 H226871 9.331 2.020 0.614 -0.3218 -1.0155 -0.6112 21788TIP3 OH226872 6.096 7.039 2.543 0.2279 0.2276 0.1402 21788TIP3 H126873 6.129 7.008 2.458 -1.3601 -1.0682 -0.0688 21788TIP3 H226874 6.043 7.115 2.521 -1.7035 -1.1672 -0.3683 21789TIP3 OH226875 11.543 9.620 2.883 0.4926 -0.2747 0.0151 21789TIP3 H126876 11.498 9.566 2.948 -0.9492 2.2424 1.2560 21789TIP3 H226877 11.624 9.646 2.926 -0.1583 0.8511 0.6144 21790TIP3 OH226878 6.884 6.305 2.423 -0.1690 -0.3167 0.6041 21790TIP3 H126879 6.929 6.294 2.339 -1.5454 0.4587 -0.2795 21790TIP3 H226880 6.831 6.384 2.412 -0.0703 0.0380 2.3656 21791TIP3 OH226881 6.672 10.554 2.068 -0.0025 0.0320 -0.1666 21791TIP3 H126882 6.705 10.479 2.018 -0.5483 -0.8633 0.7743 21791TIP3 H226883 6.707 10.542 2.156 -1.4976 -0.0876 0.4518 21792TIP3 OH226884 5.794 8.187 8.669 -0.3149 -0.3688 -0.6585 21792TIP3 H126885 5.811 8.156 8.579 -0.1173 -0.9214 -0.4353 21792TIP3 H226886 5.817 8.280 8.667 -0.1917 -0.4068 -1.1522 21793TIP3 OH226887 1.150 6.558 10.032 -0.5656 0.1040 0.1926 21793TIP3 H126888 1.152 6.520 10.120 1.5228 -1.1767 -0.3354 21793TIP3 H226889 1.066 6.603 10.027 -0.7927 0.1105 2.7886 21794TIP3 OH226890 11.030 3.206 0.282 -0.1517 0.1904 0.2805 21794TIP3 H126891 10.956 3.148 0.301 -1.6257 1.6562 -0.6479 21794TIP3 H226892 11.106 3.161 0.319 -1.6277 -0.9468 2.1432 21795TIP3 OH226893 6.009 7.358 10.380 -0.0489 0.2188 -0.6833 21795TIP3 H126894 6.096 7.354 10.341 -0.8271 -1.8543 -2.4097 21795TIP3 H226895 6.003 7.278 10.434 -1.3150 -0.3840 -1.6686 21796TIP3 OH226896 2.134 1.466 1.698 0.0265 -0.0491 0.2372 21796TIP3 H126897 2.050 1.475 1.652 -1.4558 0.1918 2.7565 21796TIP3 H226898 2.175 1.390 1.658 -1.3674 -0.1346 -1.1381 21797TIP3 OH226899 3.018 3.133 8.922 -0.4822 -0.0129 0.4361 21797TIP3 H126900 3.075 3.139 8.999 -0.6159 -1.8140 0.7213 21797TIP3 H226901 3.054 3.196 8.860 2.0789 -1.3221 0.4689 21798TIP3 OH226902 9.954 11.976 10.629 0.2741 -0.7140 -0.4894 21798TIP3 H126903 9.961 11.929 10.546 -0.9963 0.8964 -1.5644 21798TIP3 H226904 9.903 11.917 10.685 0.3666 -1.4393 -1.1517 21799TIP3 OH226905 11.539 2.449 1.971 0.4382 0.0896 0.1444 21799TIP3 H126906 11.466 2.443 2.032 0.2429 -0.3496 -0.1259 21799TIP3 H226907 11.530 2.371 1.916 1.5748 -0.3834 0.6197 21800TIP3 OH226908 8.781 7.037 10.767 0.1512 0.8797 -0.3760 21800TIP3 H126909 8.694 7.048 10.728 0.3875 1.7762 -0.6779 21800TIP3 H226910 8.764 7.021 10.859 -0.3189 1.6714 -0.3178 21801TIP3 OH226911 10.419 2.774 10.355 0.3404 -0.3662 -0.0989 21801TIP3 H126912 10.440 2.855 10.308 0.1452 -0.6223 -0.6315 21801TIP3 H226913 10.323 2.776 10.364 0.4866 0.4755 1.7342 21802TIP3 OH226914 3.602 2.544 2.996 0.2884 -0.1369 -0.2842 21802TIP3 H126915 3.561 2.595 3.065 -1.8723 -1.5176 -0.4274 21802TIP3 H226916 3.567 2.580 2.915 2.5556 1.2638 -0.7234 21803TIP3 OH226917 2.835 3.043 1.490 -0.2133 -0.0513 -0.1207 21803TIP3 H126918 2.803 3.001 1.570 -0.0613 -0.1638 -0.1196 21803TIP3 H226919 2.840 3.136 1.512 0.8449 -0.2010 0.3405 21804TIP3 OH226920 2.241 8.059 2.662 0.2300 -0.1795 -0.1981 21804TIP3 H126921 2.320 8.101 2.696 1.3848 0.0761 -2.9250 21804TIP3 H226922 2.185 8.048 2.738 0.9719 3.8326 1.1651 21805TIP3 OH226923 11.058 5.224 8.322 0.1480 0.2155 0.4830 21805TIP3 H126924 11.111 5.161 8.274 -1.9401 -0.8108 -0.5918 21805TIP3 H226925 11.059 5.303 8.269 -1.6187 -0.7058 -1.0204 21806TIP3 OH226926 3.352 5.622 9.171 0.3761 0.6252 0.1197 21806TIP3 H126927 3.367 5.555 9.238 2.5565 1.2566 0.3577 21806TIP3 H226928 3.401 5.591 9.095 -2.5880 -0.3996 -1.5247 21807TIP3 OH226929 2.981 8.478 2.467 -0.7566 -0.2652 -0.5364 21807TIP3 H126930 2.965 8.555 2.413 -1.2143 -0.2782 -0.4210 21807TIP3 H226931 2.956 8.504 2.556 -0.6079 -0.4427 -0.4404 21808TIP3 OH226932 6.832 8.667 10.407 -0.7084 -0.0552 -0.2287 21808TIP3 H126933 6.863 8.659 10.497 0.0728 2.8579 -0.1393 21808TIP3 H226934 6.912 8.672 10.355 -1.0202 2.1876 -0.5885 21809TIP3 OH226935 4.452 10.776 9.909 -0.0963 0.3270 -0.0787 21809TIP3 H126936 4.436 10.698 9.963 -0.9075 1.5560 1.5242 21809TIP3 H226937 4.365 10.806 9.883 0.1786 1.0306 -0.2186 21810TIP3 OH226938 4.829 0.028 8.096 0.4106 0.7628 -0.0925 21810TIP3 H126939 4.888 12.151 8.036 -0.8696 1.0124 -1.5910 21810TIP3 H226940 4.814 12.133 8.166 -0.3853 -0.7334 -1.5396 21811TIP3 OH226941 5.295 4.125 3.351 -0.9910 -0.1178 -0.1654 21811TIP3 H126942 5.253 4.177 3.420 -1.1663 0.2409 -0.5376 21811TIP3 H226943 5.224 4.071 3.315 -0.8930 -0.3277 -0.0401 21812TIP3 OH226944 12.051 6.512 9.642 0.1872 0.2077 0.0021 21812TIP3 H126945 12.095 6.595 9.625 -0.8604 0.2481 -3.0258 21812TIP3 H226946 11.959 6.535 9.652 0.2998 -0.2330 3.2484 21813TIP3 OH226947 4.757 2.161 8.910 -0.3244 0.0837 -0.5276 21813TIP3 H126948 4.703 2.179 8.833 -0.7134 0.7422 -0.1155 21813TIP3 H226949 4.832 2.114 8.876 -0.4138 0.5056 -1.3398 21814TIP3 OH226950 1.420 0.137 0.521 0.4572 0.5889 0.3515 21814TIP3 H126951 1.458 0.196 0.587 -0.4506 0.5413 0.9352 21814TIP3 H226952 1.340 0.181 0.494 -0.2749 -0.4021 0.8466 21815TIP3 OH226953 6.231 5.980 0.594 -0.2889 -0.2176 0.0746 21815TIP3 H126954 6.277 5.897 0.586 -2.4047 -1.5089 0.4660 21815TIP3 H226955 6.297 6.041 0.628 1.1109 -1.9386 0.6044 21816TIP3 OH226956 8.914 3.395 8.443 -0.5985 -0.1907 -0.5356 21816TIP3 H126957 8.820 3.407 8.433 -0.6621 -0.2405 -0.0524 21816TIP3 H226958 8.953 3.447 8.373 -0.9136 1.7942 0.6805 21817TIP3 OH226959 4.092 1.711 2.096 0.1955 0.0364 0.1606 21817TIP3 H126960 4.033 1.786 2.089 -1.0316 -0.8234 0.9617 21817TIP3 H226961 4.110 1.703 2.189 -0.9050 -1.5603 0.2632 21818TIP3 OH226962 10.938 10.443 7.967 -0.0288 0.2534 -0.2110 21818TIP3 H126963 11.012 10.476 7.917 0.4376 -0.7804 -0.2226 21818TIP3 H226964 10.919 10.357 7.929 -1.7760 0.8219 -0.7562 21819TIP3 OH226965 9.084 8.857 7.325 0.1078 -0.0234 0.4914 21819TIP3 H126966 9.138 8.844 7.403 0.0760 2.5510 1.0206 21819TIP3 H226967 9.129 8.926 7.276 -0.0458 -1.3513 -1.6512 21820TIP3 OH226968 11.031 4.309 10.193 0.2425 0.0314 -0.1890 21820TIP3 H126969 10.958 4.370 10.200 1.0498 0.8560 2.7223 21820TIP3 H226970 11.066 4.322 10.105 -0.2790 3.0389 -0.0362 21821TIP3 OH226971 4.690 11.433 3.236 0.0344 -0.0289 -0.0206 21821TIP3 H126972 4.672 11.521 3.269 1.6823 0.5319 -0.5065 21821TIP3 H226973 4.647 11.430 3.151 -1.4758 -0.3326 0.7192 21822TIP3 OH226974 2.088 2.823 0.413 0.7235 -0.2648 -0.3063 21822TIP3 H126975 2.031 2.897 0.389 0.8476 0.6886 2.0516 21822TIP3 H226976 2.034 2.770 0.472 1.9233 0.2298 1.3262 21823TIP3 OH226977 2.170 10.334 9.160 -0.5112 0.5839 0.3153 21823TIP3 H126978 2.190 10.400 9.094 -0.4980 0.5069 0.2411 21823TIP3 H226979 2.081 10.354 9.188 -0.9609 -0.0903 -0.5862 21824TIP3 OH226980 10.305 7.602 8.798 0.2148 0.1320 0.1847 21824TIP3 H126981 10.313 7.697 8.785 0.1141 -0.1265 -1.9826 21824TIP3 H226982 10.233 7.575 8.741 0.1592 -1.2524 0.8604 21825TIP3 OH226983 8.297 7.761 2.197 -0.1929 0.3724 0.2097 21825TIP3 H126984 8.287 7.690 2.133 1.0477 -0.1824 0.5990 21825TIP3 H226985 8.375 7.738 2.247 0.1094 1.8986 0.5066 21826TIP3 OH226986 2.900 2.265 10.331 -0.2946 0.6018 0.2622 21826TIP3 H126987 2.955 2.339 10.304 -0.1802 0.1335 -0.8231 21826TIP3 H226988 2.871 2.288 10.419 0.5407 1.4870 0.3248 21827TIP3 OH226989 12.142 7.209 2.082 -0.4064 0.0710 -0.2212 21827TIP3 H126990 12.135 7.147 2.154 -2.2342 0.2513 -0.1841 21827TIP3 H226991 0.052 7.260 2.101 -0.0703 -0.8142 0.8693 21828TIP3 OH226992 2.064 6.763 1.727 0.4162 0.0319 0.2970 21828TIP3 H126993 1.970 6.781 1.716 0.1593 -0.4261 1.5881 21828TIP3 H226994 2.104 6.850 1.732 0.5943 0.3608 -3.7805 21829TIP3 OH226995 4.510 0.132 1.285 0.4161 0.4245 0.1908 21829TIP3 H126996 4.536 0.040 1.279 0.3059 0.3668 0.5507 21829TIP3 H226997 4.470 0.152 1.201 1.4677 0.4614 -0.3130 21830TIP3 OH226998 4.942 11.707 3.112 -0.2857 -0.6473 0.3566 21830TIP3 H126999 4.881 11.687 3.183 0.1918 -0.3359 0.8686 21830TIP3 H227000 4.895 11.684 3.032 -0.9605 -0.6858 0.7575 21831TIP3 OH227001 3.468 10.439 7.481 0.4486 0.4162 0.3731 21831TIP3 H127002 3.375 10.454 7.500 -0.1005 1.3591 -2.5946 21831TIP3 H227003 3.468 10.368 7.417 1.4911 2.1465 -1.6615 21832TIP3 OH227004 0.185 5.397 10.642 0.4803 -0.1076 -0.2492 21832TIP3 H127005 0.276 5.383 10.670 0.1777 -1.2467 0.2239 21832TIP3 H227006 0.191 5.412 10.548 1.1440 -0.3595 -0.2529 21833TIP3 OH227007 0.810 9.420 0.921 -0.0926 0.0445 0.2849 21833TIP3 H127008 0.839 9.339 0.880 -0.4044 0.3242 -0.5305 21833TIP3 H227009 0.891 9.469 0.938 0.0066 0.6892 -1.6835 21834TIP3 OH227010 4.875 6.429 1.974 0.0812 -0.1994 0.3776 21834TIP3 H127011 4.875 6.490 1.901 -0.7668 -0.9219 -0.2438 21834TIP3 H227012 4.803 6.369 1.956 0.4808 -0.9936 1.3028 21835TIP3 OH227013 6.376 3.035 1.436 -0.0526 0.0351 0.0231 21835TIP3 H127014 6.363 2.995 1.522 2.4023 1.8573 1.3510 21835TIP3 H227015 6.422 3.117 1.453 -0.5693 1.1036 -2.9638 21836TIP3 OH227016 11.976 11.059 2.668 -0.0416 0.1262 -0.2036 21836TIP3 H127017 11.941 10.978 2.631 0.1109 0.0451 -0.1674 21836TIP3 H227018 11.919 11.077 2.743 1.1876 -1.0746 1.0686 21837TIP3 OH227019 9.557 6.137 10.192 -0.3011 -0.6744 -0.0364 21837TIP3 H127020 9.518 6.133 10.105 0.4483 -1.1705 -0.3691 21837TIP3 H227021 9.633 6.078 10.187 1.7610 1.7934 -0.0907 21838TIP3 OH227022 6.933 10.981 9.258 0.2909 -0.2750 -0.7544 21838TIP3 H127023 6.985 10.927 9.318 0.3290 0.6187 0.0433 21838TIP3 H227024 6.857 10.927 9.237 1.2052 -1.3387 -1.4119 21839TIP3 OH227025 10.000 4.390 2.240 -0.1285 0.2608 -0.0228 21839TIP3 H127026 9.972 4.479 2.219 1.6510 1.8671 3.5632 21839TIP3 H227027 10.093 4.388 2.218 0.6561 0.5323 2.8111 21840TIP3 OH227028 11.135 0.143 2.846 0.3682 0.1010 0.0486 21840TIP3 H127029 11.112 0.050 2.856 -0.4252 0.0763 -1.5531 21840TIP3 H227030 11.053 0.190 2.863 -0.2312 0.2196 -2.6991 21841TIP3 OH227031 4.760 10.400 3.171 0.1593 0.1724 0.1033 21841TIP3 H127032 4.694 10.403 3.240 -0.3100 0.7880 -0.3587 21841TIP3 H227033 4.751 10.314 3.132 -2.4342 1.2372 -1.9090 21842TIP3 OH227034 1.285 6.448 1.161 0.3879 -0.0682 -0.0579 21842TIP3 H127035 1.369 6.474 1.199 0.4453 2.8384 -1.8611 21842TIP3 H227036 1.307 6.418 1.073 -0.4723 1.8486 -0.9883 21843TIP3 OH227037 1.000 4.972 9.785 0.4399 -0.0438 -0.0492 21843TIP3 H127038 1.039 4.885 9.798 1.8584 0.7729 1.4358 21843TIP3 H227039 0.959 4.966 9.698 1.7244 -1.7491 -0.6051 21844TIP3 OH227040 6.130 8.772 9.825 -0.7498 -0.3799 0.0695 21844TIP3 H127041 6.201 8.707 9.825 0.3196 0.7463 0.3795 21844TIP3 H227042 6.143 8.821 9.906 1.0680 2.9022 -2.0105 21845TIP3 OH227043 11.732 9.182 8.701 -0.1968 -0.2415 -0.0308 21845TIP3 H127044 11.647 9.137 8.698 -0.7918 0.7936 0.5600 21845TIP3 H227045 11.716 9.267 8.661 0.8895 -0.4931 -1.0478 21846TIP3 OH227046 1.167 10.394 9.847 -0.0227 0.2235 -0.2717 21846TIP3 H127047 1.124 10.469 9.806 -2.1400 -1.1463 -0.7193 21846TIP3 H227048 1.164 10.325 9.781 1.7589 -0.3252 0.1721 21847TIP3 OH227049 2.293 10.252 1.427 -0.8782 0.2192 -0.5976 21847TIP3 H127050 2.262 10.214 1.509 0.1085 0.4183 -0.1093 21847TIP3 H227051 2.223 10.235 1.364 -0.5381 -2.3252 -0.3897 21848TIP3 OH227052 11.803 2.808 4.047 0.2650 0.2903 0.5513 21848TIP3 H127053 11.789 2.851 3.963 0.5392 1.8964 1.2881 21848TIP3 H227054 11.850 2.873 4.099 1.7252 -1.3264 1.3629 21849TIP3 OH227055 3.036 11.706 2.390 -1.0996 -0.3684 -0.0622 21849TIP3 H127056 2.972 11.695 2.460 0.6660 2.7038 2.3293 21849TIP3 H227057 3.095 11.631 2.400 -0.2121 0.5494 2.7287 21850TIP3 OH227058 11.609 2.589 2.972 -0.3768 -0.3506 -0.0757 21850TIP3 H127059 11.585 2.508 2.927 1.7122 -0.0925 -1.8272 21850TIP3 H227060 11.535 2.648 2.954 -1.2659 -1.4014 0.0074 21851TIP3 OH227061 3.294 11.106 11.001 -0.1086 0.9284 -0.2198 21851TIP3 H127062 3.299 11.191 11.044 0.2263 1.4883 -1.3290 21851TIP3 H227063 3.385 11.078 10.993 -0.2698 -0.2908 1.5316 21852TIP3 OH227064 0.687 10.318 1.054 0.3334 0.2839 0.3204 21852TIP3 H127065 0.750 10.253 1.086 -1.2584 -1.2674 0.4236 21852TIP3 H227066 0.700 10.318 0.959 0.6679 0.1746 0.3628 21853TIP3 OH227067 2.587 6.487 1.447 -0.0233 0.2486 0.3108 21853TIP3 H127068 2.660 6.447 1.493 -2.0559 -2.1641 1.7175 21853TIP3 H227069 2.573 6.571 1.490 0.7527 -0.0896 1.2416 21854TIP3 OH227070 10.245 10.884 10.360 -0.3301 0.5568 -0.9333 21854TIP3 H127071 10.308 10.938 10.406 -0.5208 1.3148 -1.5477 21854TIP3 H227072 10.182 10.857 10.427 0.4760 0.0347 -0.3811 21855TIP3 OH227073 11.338 9.464 3.437 0.6226 0.4240 -0.3106 21855TIP3 H127074 11.269 9.525 3.464 1.9256 1.1049 1.6702 21855TIP3 H227075 11.409 9.521 3.407 1.1783 -0.1920 -0.1696 21856TIP3 OH227076 5.569 10.439 10.704 -0.4953 0.0066 0.1287 21856TIP3 H127077 5.600 10.414 10.791 0.3628 0.0859 -0.1511 21856TIP3 H227078 5.558 10.356 10.657 0.4141 0.0300 -0.1431 21857TIP3 OH227079 7.832 2.354 10.238 -0.1996 -0.7017 -0.8434 21857TIP3 H127080 7.779 2.426 10.207 -0.9623 -0.7572 0.2739 21857TIP3 H227081 7.813 2.348 10.331 3.5413 0.8302 0.2362 21858TIP3 OH227082 2.006 0.929 9.222 -0.0538 -0.6851 0.2041 21858TIP3 H127083 1.974 0.956 9.308 0.1574 0.7720 -0.1522 21858TIP3 H227084 1.952 0.854 9.199 -1.6297 0.2841 0.6370 21859TIP3 OH227085 0.321 6.767 10.786 -0.0222 0.1275 -0.3215 21859TIP3 H127086 0.322 6.775 10.881 -1.6845 0.4540 -0.3001 21859TIP3 H227087 0.283 6.681 10.769 1.1659 -0.3338 -0.6955 21860TIP3 OH227088 8.654 10.496 10.632 -0.3574 0.1776 -0.1930 21860TIP3 H127089 8.579 10.438 10.621 0.5129 -1.0175 -0.0219 21860TIP3 H227090 8.724 10.456 10.579 0.0119 1.5701 -0.8170 21861TIP3 OH227091 5.201 9.319 0.865 -0.3102 0.0493 0.1324 21861TIP3 H127092 5.269 9.252 0.860 -0.4874 -0.0314 -1.4652 21861TIP3 H227093 5.121 9.271 0.885 -0.1347 0.0027 0.7462 21862TIP3 OH227094 5.986 3.581 1.365 -0.4675 0.2159 0.3745 21862TIP3 H127095 6.051 3.550 1.303 -2.3488 -0.1482 -1.5478 21862TIP3 H227096 5.966 3.504 1.420 -1.6079 -0.6673 -1.1984 21863TIP3 OH227097 9.404 9.462 0.314 -0.4767 0.1922 -0.1560 21863TIP3 H127098 9.416 9.508 0.231 0.1409 -1.7363 -1.2097 21863TIP3 H227099 9.443 9.376 0.299 -1.2357 -0.5553 1.8323 21864TIP3 OH227100 4.357 1.920 3.013 0.1103 0.7223 -0.2654 21864TIP3 H127101 4.376 2.009 3.043 -0.1311 0.3698 0.9923 21864TIP3 H227102 4.382 1.864 3.087 -1.2081 -0.1223 -0.4261 21865TIP3 OH227103 1.833 12.093 8.075 0.0001 -0.2497 -0.1699 21865TIP3 H127104 1.813 0.010 8.035 -0.2070 0.9242 2.2878 21865TIP3 H227105 1.751 12.064 8.113 0.4897 -0.6366 0.6271 21866TIP3 OH227106 6.768 1.201 1.201 0.2535 0.8175 -0.2580 21866TIP3 H127107 6.815 1.136 1.254 2.2614 2.6771 0.4238 21866TIP3 H227108 6.751 1.156 1.118 -0.3961 -1.2387 0.9213 21867TIP3 OH227109 3.954 4.929 0.787 -0.5905 -0.4794 -1.0592 21867TIP3 H127110 3.889 4.934 0.717 -0.7874 -0.8552 -0.9049 21867TIP3 H227111 3.970 5.020 0.811 1.4835 -0.1125 -3.4158 21868TIP3 OH227112 7.704 3.573 0.485 0.4460 0.3643 0.6056 21868TIP3 H127113 7.745 3.539 0.406 0.2544 -0.6421 0.9194 21868TIP3 H227114 7.628 3.517 0.499 -0.0242 1.0932 1.0084 21869TIP3 OH227115 2.790 3.123 3.507 -0.0524 -0.2758 -0.3200 21869TIP3 H127116 2.843 3.067 3.451 -0.5578 1.4344 -2.6308 21869TIP3 H227117 2.730 3.062 3.551 -0.2023 -1.6477 -2.2865 21870TIP3 OH227118 12.116 9.967 3.313 0.5054 0.5054 0.3969 21870TIP3 H127119 12.069 9.883 3.315 0.0089 0.7795 0.2814 21870TIP3 H227120 12.122 9.993 3.405 0.5072 0.4261 0.4196 21871TIP3 OH227121 2.244 0.442 0.281 0.5145 0.4921 0.0420 21871TIP3 H127122 2.160 0.401 0.305 1.3265 -0.0215 2.2641 21871TIP3 H227123 2.306 0.409 0.346 2.6109 0.4205 -1.8932 21872TIP3 OH227124 5.541 4.505 1.708 0.5207 -0.0833 0.3942 21872TIP3 H127125 5.543 4.442 1.781 -0.3731 1.2554 1.6290 21872TIP3 H227126 5.631 4.536 1.702 0.0786 2.1863 3.1962 21873TIP3 OH227127 1.815 8.231 10.141 0.0342 -0.1434 0.6815 21873TIP3 H127128 1.779 8.293 10.078 0.1758 -0.0052 0.7333 21873TIP3 H227129 1.741 8.175 10.166 0.0601 -0.4384 0.1151 21874TIP3 OH227130 2.431 0.500 8.673 -0.3080 -0.1860 -1.0236 21874TIP3 H127131 2.469 0.570 8.620 2.3265 -1.3934 -0.8929 21874TIP3 H227132 2.451 0.525 8.763 0.0748 -0.7724 -0.9417 21875TIP3 OH227133 2.064 1.596 8.451 0.0110 0.1734 -0.5069 21875TIP3 H127134 2.017 1.678 8.462 -0.7160 -0.3910 0.7917 21875TIP3 H227135 2.156 1.620 8.459 -0.2507 0.6840 1.2482 21876TIP3 OH227136 4.532 0.222 9.935 -0.1774 -0.4704 0.1560 21876TIP3 H127137 4.464 0.252 9.876 -0.6419 -1.4653 0.1689 21876TIP3 H227138 4.495 0.145 9.977 1.1260 -1.3247 -0.1996 21877TIP3 OH227139 6.019 0.003 9.141 -0.0392 -0.3773 0.1080 21877TIP3 H127140 5.986 12.083 9.124 0.6040 -0.6118 0.0245 21877TIP3 H227141 6.083 12.159 9.212 0.6176 -0.1029 -0.4203 21878TIP3 OH227142 5.773 6.293 8.567 0.0199 -0.1293 -0.0964 21878TIP3 H127143 5.781 6.358 8.636 1.1883 0.8007 -1.0494 21878TIP3 H227144 5.682 6.265 8.569 -0.1348 0.4307 1.3000 21879TIP3 OH227145 7.422 6.866 9.444 -0.4351 -0.6810 0.0396 21879TIP3 H127146 7.408 6.937 9.380 -0.4134 -0.7684 -0.0620 21879TIP3 H227147 7.460 6.910 9.520 -0.0349 -0.6484 -0.1764 21880TIP3 OH227148 6.081 5.722 9.817 0.1324 0.7408 0.2943 21880TIP3 H127149 6.106 5.805 9.857 -1.2550 2.2413 -1.6949 21880TIP3 H227150 5.992 5.738 9.784 -0.8031 -2.0787 1.2131 21881TIP3 OH227151 5.307 1.398 3.314 0.0696 -0.3732 0.3483 21881TIP3 H127152 5.369 1.326 3.310 -1.3011 -1.5549 -0.4912 21881TIP3 H227153 5.287 1.408 3.406 -0.0045 -1.3088 0.4389 21882TIP3 OH227154 0.201 10.832 0.171 -0.5737 -0.3898 -0.4861 21882TIP3 H127155 0.200 10.738 0.154 0.4393 -0.1701 -1.9691 21882TIP3 H227156 0.294 10.857 0.165 -0.9409 0.8972 -1.4265 21883TIP3 OH227157 4.393 9.307 2.516 -0.2660 -0.1799 0.4785 21883TIP3 H127158 4.381 9.287 2.423 -2.2143 -0.7768 0.8178 21883TIP3 H227159 4.381 9.401 2.522 -1.7814 -0.3417 0.3187 21884TIP3 OH227160 11.203 3.314 10.268 -0.4101 0.0781 0.2578 21884TIP3 H127161 11.208 3.237 10.212 0.6197 0.4839 -0.2405 21884TIP3 H227162 11.258 3.292 10.343 -0.9245 -0.0522 0.6004 21885TIP3 OH227163 4.674 9.501 10.286 0.2440 -0.1711 -0.3753 21885TIP3 H127164 4.764 9.533 10.286 0.6423 -1.2264 1.0916 21885TIP3 H227165 4.681 9.408 10.265 -0.3662 -0.5599 1.0272 21886TIP3 OH227166 4.185 8.608 9.290 -0.7321 -0.3863 -0.4301 21886TIP3 H127167 4.142 8.615 9.375 -2.1805 0.0309 -1.1754 21886TIP3 H227168 4.275 8.638 9.307 -0.3301 -2.3843 1.3935 21887TIP3 OH227169 0.324 5.503 2.551 -0.3894 0.1859 -0.3693 21887TIP3 H127170 0.366 5.436 2.498 0.2976 0.2711 0.0504 21887TIP3 H227171 0.232 5.501 2.525 -0.1600 -0.1206 -1.1835 21888TIP3 OH227172 12.141 10.785 9.334 -0.2109 -0.1375 0.4981 21888TIP3 H127173 12.149 10.717 9.267 0.5383 -0.0141 0.4502 21888TIP3 H227174 0.058 10.785 9.379 0.0924 1.2853 -0.0162 21889TIP3 OH227175 2.298 0.352 7.887 0.0150 0.1699 -0.1466 21889TIP3 H127176 2.360 0.282 7.868 -1.0849 -0.8835 -0.0216 21889TIP3 H227177 2.349 0.433 7.882 1.0609 -0.5376 -1.5367 21890TIP3 OH227178 9.651 2.352 3.979 -0.8305 -0.1926 -0.3301 21890TIP3 H127179 9.579 2.291 3.994 -1.2638 0.2242 -0.6932 21890TIP3 H227180 9.719 2.300 3.936 -1.4878 -0.2533 -1.3143 21891TIP3 OH227181 2.951 6.807 1.362 0.1905 0.8648 0.6828 21891TIP3 H127182 2.993 6.724 1.384 -0.4334 0.6169 0.9679 21891TIP3 H227183 2.996 6.837 1.283 0.8990 0.6123 0.9855 21892TIP3 OH227184 5.798 1.138 3.064 -0.2633 -0.1678 0.3154 21892TIP3 H127185 5.710 1.137 3.027 0.6253 -2.7320 -2.0209 21892TIP3 H227186 5.842 1.211 3.020 -0.4839 -0.5272 -0.5187 21893TIP3 OH227187 0.626 11.286 3.108 -0.4655 0.2353 0.0306 21893TIP3 H127188 0.634 11.196 3.077 -1.1878 -0.1522 0.9266 21893TIP3 H227189 0.547 11.286 3.162 -0.5277 1.4303 -0.0332 21894TIP3 OH227190 2.975 1.294 10.945 0.1070 0.1095 0.3971 21894TIP3 H127191 2.932 1.375 10.919 -1.7072 -1.0638 -0.4801 21894TIP3 H227192 2.963 1.235 10.870 1.5010 -0.9350 0.9487 21895TIP3 OH227193 11.551 6.476 10.774 0.1022 0.0778 0.2945 21895TIP3 H127194 11.525 6.563 10.803 -2.3611 0.0260 -1.4377 21895TIP3 H227195 11.518 6.470 10.684 2.9121 -1.5559 -0.7679 21896TIP3 OH227196 11.217 8.386 2.818 0.3121 0.4229 -0.5882 21896TIP3 H127197 11.276 8.397 2.893 1.6987 -1.9778 -1.2284 21896TIP3 H227198 11.137 8.432 2.844 1.7175 2.0445 1.1743 21897TIP3 OH227199 0.928 2.232 10.098 -0.2917 0.4934 0.0758 21897TIP3 H127200 0.838 2.250 10.069 0.1675 2.0397 -0.5292 21897TIP3 H227201 0.948 2.145 10.063 -1.8607 -0.2985 1.0510 21898TIP3 OH227202 7.463 2.837 7.975 -0.0131 0.1044 -0.1071 21898TIP3 H127203 7.458 2.854 7.881 0.2241 0.5264 -0.0497 21898TIP3 H227204 7.374 2.847 8.007 -0.2662 -1.0097 -0.4405 21899TIP3 OH227205 5.560 7.971 9.601 -0.3705 -0.0620 -0.4676 21899TIP3 H127206 5.578 7.927 9.685 1.7877 -1.2470 -1.4694 21899TIP3 H227207 5.645 7.978 9.559 -1.3267 1.0583 -2.3331 21900TIP3 OH227208 5.241 7.971 0.155 0.9177 0.0773 0.6693 21900TIP3 H127209 5.256 7.956 0.062 -0.6196 1.8807 0.0748 21900TIP3 H227210 5.286 8.053 0.174 -0.6291 0.8854 0.9590 21901TIP3 OH227211 2.723 11.100 8.338 0.1178 0.3116 0.1889 21901TIP3 H127212 2.740 11.021 8.390 0.2816 0.8913 1.0445 21901TIP3 H227213 2.629 11.094 8.317 0.2356 -0.3479 -0.1730 21902TIP3 OH227214 9.635 7.770 10.911 0.1780 0.4919 -0.3293 21902TIP3 H127215 9.634 7.844 10.971 -1.1468 0.9822 -0.9186 21902TIP3 H227216 9.586 7.701 10.956 -1.5296 1.1298 -1.1179 21903TIP3 OH227217 0.333 5.022 9.866 -0.1637 0.0310 0.5648 21903TIP3 H127218 0.343 5.111 9.831 0.4282 -0.0491 0.5156 21903TIP3 H227219 0.241 5.017 9.892 -0.8326 -0.1507 -1.6568 21904TIP3 OH227220 1.769 2.152 3.245 0.6393 -0.1764 0.1374 21904TIP3 H127221 1.786 2.170 3.337 -0.2142 0.4665 0.1859 21904TIP3 H227222 1.730 2.233 3.212 0.0576 -0.7262 -0.5507 21905TIP3 OH227223 6.391 8.617 8.491 -0.0853 0.3831 1.0241 21905TIP3 H127224 6.461 8.683 8.490 1.1498 -0.8213 -1.0079 21905TIP3 H227225 6.328 8.648 8.426 -0.6382 0.6520 1.6808 21906TIP3 OH227226 5.535 1.659 0.211 -0.0399 0.2627 0.2170 21906TIP3 H127227 5.464 1.706 0.255 -1.4515 -1.4622 -0.0810 21906TIP3 H227228 5.548 1.581 0.265 0.2567 -0.4179 -0.8128 21907TIP3 OH227229 4.844 4.524 9.692 0.2758 0.1666 -0.0989 21907TIP3 H127230 4.863 4.551 9.782 1.9857 -1.7072 0.1601 21907TIP3 H227231 4.885 4.592 9.638 -0.5321 1.1651 0.5033 21908TIP3 OH227232 9.776 9.183 9.940 0.5586 -0.2056 -0.4086 21908TIP3 H127233 9.830 9.260 9.920 -0.5900 0.7674 0.0976 21908TIP3 H227234 9.796 9.164 10.032 -0.6709 0.7862 0.0889 21909TIP3 OH227235 11.782 7.968 2.643 -0.0844 -0.1465 -0.1827 21909TIP3 H127236 11.774 7.891 2.585 -3.0690 -0.4014 0.4007 21909TIP3 H227237 11.753 7.936 2.728 0.4026 1.2170 0.5069 21910TIP3 OH227238 11.924 5.182 8.133 -0.7925 -0.0082 -0.2314 21910TIP3 H127239 11.875 5.262 8.115 -0.2385 0.0920 -1.3823 21910TIP3 H227240 11.888 5.149 8.216 -0.4630 1.8724 0.7190 21911TIP3 OH227241 3.586 9.689 0.151 0.2795 -0.4225 -0.6701 21911TIP3 H127242 3.655 9.719 0.209 0.0637 0.0495 -0.6500 21911TIP3 H227243 3.629 9.628 0.091 0.5718 -0.6419 -0.2418 21912TIP3 OH227244 1.643 7.193 8.328 -0.0765 0.2986 -0.4408 21912TIP3 H127245 1.662 7.118 8.271 -2.6854 0.2799 -1.4747 21912TIP3 H227246 1.650 7.159 8.417 1.0683 -0.5242 -0.8322 21913TIP3 OH227247 3.037 1.851 9.700 -0.0184 0.6006 0.2326 21913TIP3 H127248 2.971 1.825 9.764 0.5425 -1.8330 -0.0632 21913TIP3 H227249 3.077 1.930 9.737 -1.8677 1.1194 1.2467 21914TIP3 OH227250 10.545 2.266 3.522 -0.3783 -0.2153 0.1399 21914TIP3 H127251 10.458 2.253 3.560 0.0347 -0.4697 1.0195 21914TIP3 H227252 10.605 2.233 3.588 0.4822 1.5787 0.2914 21915TIP3 OH227253 0.872 1.127 0.292 -0.0008 0.1731 0.4480 21915TIP3 H127254 0.944 1.137 0.230 -1.2831 0.3588 -1.0790 21915TIP3 H227255 0.872 1.033 0.313 0.0139 -0.0245 -0.4015 21916TIP3 OH227256 6.889 6.714 1.271 0.0644 -0.0824 0.8056 21916TIP3 H127257 6.960 6.760 1.315 1.0194 -0.1825 -0.5601 21916TIP3 H227258 6.932 6.662 1.203 -1.2351 -0.8903 0.5571 21917TIP3 OH227259 10.151 1.240 10.777 -0.6019 -0.2720 -0.1623 21917TIP3 H127260 10.056 1.237 10.765 -1.1736 -2.9043 3.3983 21917TIP3 H227261 10.186 1.183 10.708 -1.6403 0.3202 -1.1991 21918TIP3 OH227262 3.791 9.542 2.271 0.3013 -0.5007 -0.2069 21918TIP3 H127263 3.698 9.535 2.295 -0.4502 -0.9661 -2.9119 21918TIP3 H227264 3.823 9.452 2.277 0.4594 -0.4195 0.2199 21919TIP3 OH227265 5.574 2.093 0.998 0.4753 -0.1016 0.0596 21919TIP3 H127266 5.562 2.173 0.946 -1.9387 0.2085 0.9399 21919TIP3 H227267 5.664 2.097 1.030 0.9662 1.3395 -1.3996 21920TIP3 OH227268 9.119 9.203 8.729 -0.0997 -0.1868 0.0824 21920TIP3 H127269 9.158 9.251 8.802 0.8156 0.4875 -0.8245 21920TIP3 H227270 9.080 9.271 8.674 -1.6704 -0.7628 0.4281 21921TIP3 OH227271 6.689 2.026 1.339 0.1196 0.1440 -0.0814 21921TIP3 H127272 6.771 1.995 1.377 -0.7585 0.0027 1.8242 21921TIP3 H227273 6.632 1.949 1.338 0.3958 -0.1208 -2.7266 21922TIP3 OH227274 1.545 0.327 2.711 0.0868 0.5127 0.5845 21922TIP3 H127275 1.593 0.409 2.718 -0.3190 0.7053 1.1331 21922TIP3 H227276 1.539 0.294 2.801 -1.6787 0.9953 0.6709 21923TIP3 OH227277 5.081 10.852 3.052 -0.0482 -0.0357 0.0955 21923TIP3 H127278 5.044 10.859 2.964 0.9254 3.4863 -0.1531 21923TIP3 H227279 5.005 10.848 3.110 -0.7062 -0.2924 -0.7594 21924TIP3 OH227280 8.952 10.932 10.245 0.2096 -0.6365 0.1616 21924TIP3 H127281 8.892 10.927 10.170 -0.0418 -1.3132 0.4033 21924TIP3 H227282 8.926 10.859 10.301 -1.0535 1.0872 1.9819 21925TIP3 OH227283 0.565 5.894 0.042 -0.0923 -0.2212 -0.2759 21925TIP3 H127284 0.590 5.906 11.019 1.3096 -1.2729 -0.0581 21925TIP3 H227285 0.524 5.977 0.067 1.1481 0.7401 -1.3383 21926TIP3 OH227286 2.834 11.701 0.910 -0.1981 0.0006 -0.0053 21926TIP3 H127287 2.837 11.700 0.814 -0.6352 -0.9822 -0.0238 21926TIP3 H227288 2.926 11.705 0.937 0.0375 -1.6420 -0.4734 21927TIP3 OH227289 5.047 2.564 4.786 -0.5165 0.3800 -0.1768 21927TIP3 H127290 5.078 2.655 4.779 -0.9041 0.5408 0.1884 21927TIP3 H227291 5.050 2.544 4.879 -1.0445 0.2312 -0.1872 21928TIP3 OH227292 4.073 4.115 10.658 0.6509 -0.0082 0.6631 21928TIP3 H127293 4.115 4.197 10.684 0.8944 0.6075 -1.4828 21928TIP3 H227294 4.107 4.097 10.571 -1.5953 -0.8857 -0.1076 21929TIP3 OH227295 10.004 4.990 8.361 0.4583 -0.1137 0.1168 21929TIP3 H127296 10.008 4.923 8.293 -1.8188 1.2629 -1.5208 21929TIP3 H227297 10.000 4.941 8.443 -0.0413 -1.9525 -0.9520 21930TIP3 OH227298 5.463 6.718 0.022 0.3425 0.1733 0.1349 21930TIP3 H127299 5.524 6.652 0.056 0.6209 1.0855 1.4553 21930TIP3 H227300 5.509 6.758 11.016 0.9595 0.2163 0.5387 21931TIP3 OH227301 2.022 11.446 9.620 -0.4696 -0.4959 0.6267 21931TIP3 H127302 2.001 11.403 9.537 -0.9726 -0.1344 0.5602 21931TIP3 H227303 1.940 11.491 9.645 -0.0413 0.1944 0.8251 21932TIP3 OH227304 5.534 5.990 3.012 0.1964 -0.2947 -0.2609 21932TIP3 H127305 5.623 6.020 3.031 0.2660 -0.1119 -0.8407 21932TIP3 H227306 5.541 5.895 3.005 0.8813 -0.1439 -2.7920 21933TIP3 OH227307 1.202 5.613 3.421 0.6971 0.1802 0.2939 21933TIP3 H127308 1.292 5.585 3.441 0.6851 -0.2063 -0.1862 21933TIP3 H227309 1.171 5.651 3.504 1.6356 1.2424 0.1916 21934TIP3 OH227310 3.142 9.033 0.329 0.5937 0.6710 0.3186 21934TIP3 H127311 3.062 9.074 0.362 0.7896 0.7012 0.7580 21934TIP3 H227312 3.130 9.031 0.234 0.0863 0.7065 0.3786 21935TIP3 OH227313 10.531 6.140 0.058 0.5797 0.1802 0.0915 21935TIP3 H127314 10.466 6.083 0.099 1.0596 0.5292 1.3841 21935TIP3 H227315 10.571 6.086 11.057 1.6462 -1.4044 1.8586 21936TIP3 OH227316 7.115 4.034 2.128 0.0297 0.2500 0.5095 21936TIP3 H127317 7.172 3.958 2.112 -1.3050 -0.4258 -1.2997 21936TIP3 H227318 7.075 4.016 2.213 1.1598 -0.1198 0.9836 21937TIP3 OH227319 1.005 0.505 1.188 0.4685 0.3016 0.1470 21937TIP3 H127320 1.038 0.579 1.238 2.2390 -0.5172 0.2843 21937TIP3 H227321 0.963 0.449 1.253 -0.5576 0.9925 0.0979 21938TIP3 OH227322 2.554 8.635 0.782 -0.1625 -0.5645 0.0143 21938TIP3 H127323 2.594 8.582 0.714 1.2438 -2.0664 1.8792 21938TIP3 H227324 2.484 8.684 0.738 0.8586 -1.2363 -2.4914 21939TIP3 OH227325 11.945 4.865 0.684 -0.2305 -0.2536 0.1086 21939TIP3 H127326 11.943 4.773 0.659 0.7500 -0.2918 0.1185 21939TIP3 H227327 12.032 4.878 0.720 -0.8186 0.3669 1.3614 21940TIP3 OH227328 0.674 7.625 1.705 -0.4358 0.2384 0.1450 21940TIP3 H127329 0.607 7.571 1.664 -0.5792 0.5812 -0.0659 21940TIP3 H227330 0.650 7.626 1.798 -0.5292 0.0844 0.1236 21941TIP3 OH227331 3.085 8.273 2.268 0.2091 -0.4130 0.3982 21941TIP3 H127332 3.039 8.355 2.289 -0.0192 -0.8008 1.5100 21941TIP3 H227333 3.076 8.263 2.174 -0.9424 0.1455 0.4355 21942TIP3 OH227334 6.546 12.072 1.791 -0.4411 0.5022 0.7956 21942TIP3 H127335 6.455 12.074 1.762 -0.2622 -1.8022 -0.1830 21942TIP3 H227336 6.540 12.061 1.886 -1.2725 -1.1407 0.5973 21943TIP3 OH227337 1.010 6.136 1.272 0.2919 -0.7385 -0.4699 21943TIP3 H127338 0.981 6.045 1.271 0.0487 -0.7420 1.6021 21943TIP3 H227339 1.040 6.153 1.183 0.9299 -3.0273 -0.7498 21944TIP3 OH227340 2.466 0.911 1.996 -0.2524 -0.3436 -0.0814 21944TIP3 H127341 2.513 0.963 2.062 0.3491 -0.1021 -0.6861 21944TIP3 H227342 2.514 0.828 1.993 0.4476 0.0729 -1.0302 21945TIP3 OH227343 5.777 9.808 2.413 -0.1583 -0.4920 0.2050 21945TIP3 H127344 5.701 9.866 2.412 -1.2987 -1.9223 -0.6558 21945TIP3 H227345 5.847 9.861 2.449 -1.5854 0.8543 1.1269 21946TIP3 OH227346 8.872 2.462 10.262 0.2290 -0.4129 -0.0792 21946TIP3 H127347 8.880 2.395 10.194 0.4188 -0.2533 -0.2131 21946TIP3 H227348 8.880 2.545 10.216 -0.8738 -0.2665 -0.0402 21947TIP3 OH227349 0.099 6.114 8.131 -0.2943 0.6910 0.5585 21947TIP3 H127350 0.017 6.079 8.097 0.7377 -1.0089 -0.3871 21947TIP3 H227351 0.162 6.042 8.118 1.2470 1.7904 1.5974 21948TIP3 OH227352 2.015 10.593 0.084 0.3330 -0.2377 0.9238 21948TIP3 H127353 2.068 10.531 0.135 1.0691 0.8569 1.5236 21948TIP3 H227354 2.042 10.679 0.116 1.1876 0.5301 -1.6643 21949TIP3 OH227355 6.862 9.115 8.824 0.4886 -0.4719 0.3542 21949TIP3 H127356 6.950 9.101 8.858 -0.1752 -2.0970 1.5980 21949TIP3 H227357 6.805 9.079 8.892 -1.1362 0.4736 -0.4489 21950TIP3 OH227358 5.456 4.405 2.156 -0.1755 0.1272 0.5943 21950TIP3 H127359 5.496 4.455 2.084 -0.4832 -0.6565 -0.1299 21950TIP3 H227360 5.410 4.471 2.207 -2.2352 0.3997 -1.4371 21951TIP3 OH227361 3.225 5.971 1.044 0.7530 0.2592 0.0703 21951TIP3 H127362 3.211 6.010 1.130 0.9343 -3.1821 1.8170 21951TIP3 H227363 3.142 5.930 1.022 1.0490 0.1336 -0.8459 21952TIP3 OH227364 0.046 6.340 8.538 -0.0773 -0.1706 -0.3956 21952TIP3 H127365 12.131 6.311 8.577 0.0899 0.3712 0.3855 21952TIP3 H227366 0.082 6.261 8.497 -0.4309 -0.6794 0.2501 21953TIP3 OH227367 7.369 0.840 1.349 0.5006 0.0341 0.0623 21953TIP3 H127368 7.353 0.933 1.360 1.0073 0.1724 -0.3148 21953TIP3 H227369 7.457 0.827 1.384 0.0353 -0.5019 1.0837 21954TIP3 OH227370 11.485 10.154 9.527 -0.2159 -0.7665 0.7466 21954TIP3 H127371 11.480 10.203 9.609 -2.6514 1.3618 -0.5151 21954TIP3 H227372 11.409 10.096 9.529 -0.0696 -0.9854 0.1806 21955TIP3 OH227373 5.876 6.517 7.845 0.1362 0.0280 0.8281 21955TIP3 H127374 5.967 6.509 7.819 -0.0584 -1.4783 0.4834 21955TIP3 H227375 5.827 6.480 7.771 -0.6564 -0.5742 1.6254 21956TIP3 OH227376 10.561 5.760 8.571 0.9323 -0.5902 0.2230 21956TIP3 H127377 10.493 5.750 8.638 0.8044 -0.1368 0.1616 21956TIP3 H227378 10.552 5.850 8.540 -0.3457 -1.3628 -1.8375 21957TIP3 OH227379 11.654 7.845 2.142 0.3136 -0.4128 -0.1367 21957TIP3 H127380 11.626 7.838 2.051 0.4941 -2.8002 -0.0551 21957TIP3 H227381 11.745 7.816 2.141 0.7246 0.7620 0.6473 21958TIP3 OH227382 1.701 5.970 1.905 -0.0659 0.1266 -0.3706 21958TIP3 H127383 1.679 6.060 1.883 -0.3491 -0.3333 -2.1350 21958TIP3 H227384 1.635 5.944 1.970 -0.8983 0.7287 -0.9569 21959TIP3 OH227385 9.440 6.253 10.744 -0.0816 -0.6559 -0.4700 21959TIP3 H127386 9.373 6.318 10.764 1.9362 1.1840 0.7794 21959TIP3 H227387 9.514 6.277 10.801 1.2889 -3.1658 -1.0650 21960TIP3 OH227388 9.073 1.660 9.592 -0.2810 0.8214 0.0625 21960TIP3 H127389 9.023 1.578 9.600 -1.2720 1.3400 -0.5586 21960TIP3 H227390 9.149 1.647 9.648 0.6401 -1.3264 -1.4993 21961TIP3 OH227391 3.383 4.453 0.803 0.1363 0.0221 -0.1672 21961TIP3 H127392 3.425 4.462 0.888 -0.3408 -1.6881 0.3086 21961TIP3 H227393 3.434 4.385 0.758 -1.5772 -1.5524 0.1354 21962TIP3 OH227394 0.637 5.604 7.709 0.4203 -0.1212 -0.0198 21962TIP3 H127395 0.593 5.545 7.770 0.7652 -2.0138 -1.5017 21962TIP3 H227396 0.730 5.592 7.727 0.4684 0.8119 0.3937 21963TIP3 OH227397 1.550 11.770 8.523 0.4691 -0.0591 0.2046 21963TIP3 H127398 1.478 11.773 8.460 -0.8206 0.7618 1.6213 21963TIP3 H227399 1.627 11.800 8.474 -0.0809 -1.1692 -1.4136 21964TIP3 OH227400 0.947 9.318 9.595 0.3747 0.5978 -0.6359 21964TIP3 H127401 1.040 9.340 9.605 -0.0005 1.8899 0.3257 21964TIP3 H227402 0.902 9.380 9.653 -0.9427 -1.3555 0.5461 21965TIP3 OH227403 0.644 2.391 2.976 0.4429 -0.1930 -0.6188 21965TIP3 H127404 0.734 2.389 3.010 0.5372 -2.3545 -0.8235 21965TIP3 H227405 0.639 2.315 2.918 -1.9068 -0.9571 0.4666 21966TIP3 OH227406 6.616 7.781 10.169 0.3767 0.0494 0.0341 21966TIP3 H127407 6.676 7.849 10.199 -1.7969 1.6901 0.9040 21966TIP3 H227408 6.551 7.828 10.116 -1.8819 -1.0560 1.6399 21967TIP3 OH227409 9.789 10.393 9.670 -0.0871 0.3113 -0.3950 21967TIP3 H127410 9.844 10.398 9.747 0.5652 -3.2446 -0.4470 21967TIP3 H227411 9.729 10.320 9.688 -1.5780 0.9840 -2.2742 21968TIP3 OH227412 0.931 3.655 10.792 0.4728 -0.9086 0.0978 21968TIP3 H127413 1.004 3.690 10.844 -0.1772 0.4420 0.1578 21968TIP3 H227414 0.935 3.704 10.710 -1.0524 0.0529 0.5596 21969TIP3 OH227415 0.771 10.052 1.129 -0.1643 0.1878 0.3807 21969TIP3 H127416 0.847 9.995 1.111 -1.4002 -1.5124 0.2919 21969TIP3 H227417 0.775 10.068 1.223 1.4227 1.8552 0.0945 21970TIP3 OH227418 9.801 8.129 1.140 -0.3481 -0.1311 -0.7029 21970TIP3 H127419 9.850 8.208 1.161 -1.4955 0.0439 1.6299 21970TIP3 H227420 9.756 8.150 1.058 -0.9479 1.8260 0.0601 21971TIP3 OH227421 5.497 2.475 10.411 -0.4992 1.1357 -0.2582 21971TIP3 H127422 5.500 2.490 10.506 -3.5286 3.6942 -0.3842 21971TIP3 H227423 5.442 2.397 10.402 1.1642 -0.1302 0.0424 21972TIP3 OH227424 10.363 6.578 2.753 -0.6432 0.1256 0.3673 21972TIP3 H127425 10.325 6.661 2.779 -1.5892 -0.1301 -0.1717 21972TIP3 H227426 10.381 6.533 2.836 0.1789 0.9862 0.6671 21973TIP3 OH227427 8.626 10.934 0.921 -0.2035 -0.3417 0.0126 21973TIP3 H127428 8.581 10.984 0.987 -1.9225 1.0700 -2.0990 21973TIP3 H227429 8.626 10.844 0.954 -0.4867 0.3788 2.1038 21974TIP3 OH227430 1.966 10.422 1.414 0.2691 -0.1405 0.0895 21974TIP3 H127431 1.969 10.461 1.502 -1.0094 0.7125 -0.2162 21974TIP3 H227432 1.881 10.448 1.380 1.3073 0.7954 -1.9751 21975TIP3 OH227433 11.727 3.194 7.538 0.2449 0.3915 -0.5112 21975TIP3 H127434 11.646 3.149 7.514 -1.2435 2.3236 0.6094 21975TIP3 H227435 11.774 3.206 7.455 -0.3803 -1.1119 -1.1238 21976TIP3 OH227436 8.033 1.740 2.040 -0.3994 -1.2850 -0.1203 21976TIP3 H127437 8.061 1.811 1.982 -2.5106 -0.9792 -0.8600 21976TIP3 H227438 7.947 1.768 2.073 -1.9035 -3.9470 -1.4032 21977TIP3 OH227439 1.270 1.170 1.304 -0.5472 -0.3163 0.1559 21977TIP3 H127440 1.275 1.243 1.242 -2.7064 -0.1535 0.0944 21977TIP3 H227441 1.333 1.193 1.373 2.1998 -0.6784 -2.0313 21978TIP3 OH227442 10.164 2.701 9.935 -0.8074 0.1406 -0.7458 21978TIP3 H127443 10.101 2.702 9.863 0.3123 2.7742 -1.8033 21978TIP3 H227444 10.249 2.696 9.893 -0.1325 -3.6070 0.6641 21979TIP3 OH227445 9.780 8.211 1.770 -0.0540 -0.3678 -0.1383 21979TIP3 H127446 9.752 8.303 1.761 -0.2134 -0.5117 -1.1940 21979TIP3 H227447 9.831 8.194 1.691 0.9556 -0.8592 0.6018 21980TIP3 OH227448 10.419 0.684 9.514 -0.4124 -0.4112 0.5172 21980TIP3 H127449 10.426 0.677 9.419 0.7537 -1.9538 0.6797 21980TIP3 H227450 10.396 0.596 9.544 0.4332 -0.2516 1.7355 21981TIP3 OH227451 8.609 6.393 7.147 -0.2265 -0.4168 0.1539 21981TIP3 H127452 8.606 6.305 7.185 -0.0502 -0.5052 -0.0337 21981TIP3 H227453 8.517 6.414 7.129 -0.2578 -0.6238 0.0650 21982TIP3 OH227454 8.696 6.085 9.973 0.0788 0.6510 -0.4086 21982TIP3 H127455 8.723 6.121 9.888 1.6761 0.9179 0.1742 21982TIP3 H227456 8.663 6.160 10.022 0.4610 0.7541 -0.3066 21983TIP3 OH227457 11.898 5.096 2.407 -0.4758 0.0166 0.2999 21983TIP3 H127458 11.925 5.069 2.319 1.3469 2.8451 -0.1351 21983TIP3 H227459 11.808 5.128 2.395 -0.3807 0.0266 -0.4703 21984TIP3 OH227460 1.079 8.720 0.828 -0.3042 0.7201 0.2100 21984TIP3 H127461 1.010 8.712 0.762 -0.2648 -0.8774 0.3359 21984TIP3 H227462 1.040 8.774 0.896 -1.5750 -0.4078 0.4215 21985TIP3 OH227463 7.086 11.781 10.163 -0.1195 -0.4837 -0.6956 21985TIP3 H127464 7.113 11.796 10.254 3.2725 -1.2367 -1.4175 21985TIP3 H227465 7.078 11.868 10.126 -4.0513 -0.0118 0.7714 21986TIP3 OH227466 2.142 4.510 10.869 0.6912 0.2395 -0.1073 21986TIP3 H127467 2.148 4.606 10.872 -3.4013 0.6632 2.6804 21986TIP3 H227468 2.169 4.481 10.956 -4.2497 -0.2298 1.5970 21987TIP3 OH227469 10.967 4.817 8.776 0.2083 0.3691 0.2179 21987TIP3 H127470 10.969 4.765 8.856 -0.4995 1.3129 0.8741 21987TIP3 H227471 11.059 4.826 8.751 0.3926 -0.4360 0.5864 21988TIP3 OH227472 6.614 8.697 9.827 -0.2711 0.4281 0.4821 21988TIP3 H127473 6.610 8.753 9.750 0.1205 -1.4649 -1.0070 21988TIP3 H227474 6.703 8.707 9.860 -0.1058 0.4304 0.0332 21989TIP3 OH227475 8.882 3.710 8.986 -0.5120 0.5708 -1.0579 21989TIP3 H127476 8.948 3.694 9.053 -0.8452 0.5691 -0.7261 21989TIP3 H227477 8.798 3.699 9.032 -0.7528 1.6195 -1.2087 21990TIP3 OH227478 7.765 10.693 1.120 0.6159 -0.0320 -0.1955 21990TIP3 H127479 7.698 10.722 1.059 1.2030 0.1003 -0.7855 21990TIP3 H227480 7.716 10.650 1.191 -0.0378 -0.6152 -0.9863 21991TIP3 OH227481 6.665 8.500 9.061 -0.5490 0.3347 0.9327 21991TIP3 H127482 6.584 8.544 9.037 -0.1654 -0.1421 -1.4087 21991TIP3 H227483 6.727 8.571 9.076 -0.5754 0.6676 -0.4174 21992TIP3 OH227484 3.835 10.031 1.580 -0.9924 -0.5444 -0.7430 21992TIP3 H127485 3.822 10.020 1.674 -0.0365 -0.2177 -0.5561 21992TIP3 H227486 3.757 10.076 1.549 -0.2479 1.6153 0.3412 21993TIP3 OH227487 2.547 7.009 9.821 0.1233 -0.7248 0.0219 21993TIP3 H127488 2.615 7.050 9.874 0.6082 -0.3480 -0.8669 21993TIP3 H227489 2.465 7.049 9.851 -0.0667 -2.7566 2.6613 21994TIP3 OH227490 8.209 6.790 4.704 -0.3352 -0.1354 0.6529 21994TIP3 H127491 8.160 6.710 4.687 0.7550 -0.4062 -1.6688 21994TIP3 H227492 8.241 6.781 4.794 -0.1493 -2.3575 0.4005 21995TIP3 OH227493 9.240 10.840 3.221 0.3274 -0.1805 0.0625 21995TIP3 H127494 9.176 10.911 3.218 0.5892 0.4769 4.1259 21995TIP3 H227495 9.270 10.831 3.131 -2.9476 1.7820 -1.4216 21996TIP3 OH227496 4.858 4.598 1.445 -0.4800 0.8654 -0.3570 21996TIP3 H127497 4.769 4.589 1.480 -0.3500 -0.1014 -0.2410 21996TIP3 H227498 4.860 4.684 1.405 -0.5614 2.2079 2.2862 21997TIP3 OH227499 7.761 11.946 9.092 -0.5340 0.1515 -0.2801 21997TIP3 H127500 7.815 12.009 9.044 -3.1826 0.8839 -2.5119 21997TIP3 H227501 7.744 11.988 9.176 0.6974 0.7456 -0.2999 21998TIP3 OH227502 7.587 1.153 0.895 -0.3192 0.2793 -0.1441 21998TIP3 H127503 7.514 1.095 0.873 0.1754 -1.4808 2.4385 21998TIP3 H227504 7.584 1.161 0.990 2.0769 1.2552 -0.0760 21999TIP3 OH227505 11.459 9.905 0.503 0.3385 -0.1352 0.3809 21999TIP3 H127506 11.439 9.823 0.458 -0.3802 0.7841 -1.0200 21999TIP3 H227507 11.443 9.885 0.596 0.5064 -1.6592 0.1199 22000TIP3 OH227508 7.810 6.834 7.320 -0.1396 -0.1802 -0.5098 22000TIP3 H127509 7.826 6.741 7.306 -0.5298 -0.3642 0.2179 22000TIP3 H227510 7.798 6.870 7.232 -1.5374 -1.1019 -0.7201 22001TIP3 OH227511 4.077 0.744 8.511 -0.2928 0.2005 -0.7344 22001TIP3 H127512 4.132 0.823 8.516 0.0533 -0.1453 1.5993 22001TIP3 H227513 4.002 0.772 8.459 -0.4800 2.2862 0.5538 22002TIP3 OH227514 4.405 3.157 8.039 -0.3284 -0.2576 0.0566 22002TIP3 H127515 4.313 3.143 8.061 0.0499 -2.5626 0.3896 22002TIP3 H227516 4.436 3.072 8.008 2.1570 -0.0976 1.7881 22003TIP3 OH227517 1.478 7.091 8.970 -0.3465 -0.5212 -0.0408 22003TIP3 H127518 1.462 7.009 8.924 -0.0356 -1.5331 1.5895 22003TIP3 H227519 1.570 7.111 8.953 -0.4930 -0.3576 -0.6615 22004TIP3 OH227520 9.320 3.765 2.740 -0.1891 -0.3661 0.2156 22004TIP3 H127521 9.256 3.737 2.674 -1.0543 -0.6397 1.1491 22004TIP3 H227522 9.404 3.757 2.696 -0.6245 -2.0101 -0.3950 22005TIP3 OH227523 9.888 5.799 2.961 -0.2170 -0.3035 -0.3034 22005TIP3 H127524 9.923 5.710 2.953 0.6017 0.0694 -1.0958 22005TIP3 H227525 9.793 5.788 2.962 -0.2358 -1.0263 -3.1240 22006TIP3 OH227526 5.068 11.138 10.854 -0.1583 1.0819 0.3093 22006TIP3 H127527 5.159 11.140 10.826 -0.0375 -0.9276 0.4366 22006TIP3 H227528 5.073 11.131 10.949 -0.3436 -1.1468 0.2073 22007TIP3 OH227529 5.626 4.637 9.181 0.2752 0.3346 -0.1798 22007TIP3 H127530 5.644 4.558 9.130 1.7487 0.8719 -0.5430 22007TIP3 H227531 5.655 4.709 9.125 -1.7890 1.2078 -0.1905 22008TIP3 OH227532 6.718 11.506 9.433 -0.0959 -0.4344 -0.7561 22008TIP3 H127533 6.645 11.452 9.463 0.0889 -0.6815 -0.7487 22008TIP3 H227534 6.684 11.551 9.356 -0.1076 -0.9164 -1.0396 22009TIP3 OH227535 11.101 2.895 7.098 -0.6150 -0.2413 0.1667 22009TIP3 H127536 11.170 2.957 7.124 0.4977 -0.7810 -1.4039 22009TIP3 H227537 11.021 2.947 7.102 -0.0607 0.5976 1.3328 22010TIP3 OH227538 6.520 7.438 9.237 -0.5713 -0.0311 -0.3657 22010TIP3 H127539 6.498 7.497 9.309 -0.9472 1.9640 -2.0082 22010TIP3 H227540 6.450 7.372 9.238 -1.1284 0.5414 0.4835 22011TIP3 OH227541 9.671 10.893 0.561 -0.5029 -0.7364 0.6735 22011TIP3 H127542 9.715 10.956 0.505 2.0840 -1.1242 2.1304 22011TIP3 H227543 9.677 10.810 0.514 1.2191 -0.9666 1.2582 22012TIP3 OH227544 5.514 7.995 1.698 -0.3852 -0.2146 0.1552 22012TIP3 H127545 5.517 7.932 1.626 -2.4106 -0.9839 0.6702 22012TIP3 H227546 5.518 7.942 1.777 1.3744 0.5935 0.6603 22013TIP3 OH227547 0.037 4.970 7.427 -0.8195 -0.2867 -0.4313 22013TIP3 H127548 0.047 4.904 7.496 -1.3341 -1.1439 -1.1455 22013TIP3 H227549 12.162 5.044 7.469 0.3751 -0.1221 0.5524 22014TIP3 OH227550 0.126 11.899 7.327 0.0336 -0.0042 0.0085 22014TIP3 H127551 0.090 11.987 7.321 -0.8040 -0.3316 0.1135 22014TIP3 H227552 0.132 11.870 7.235 -0.8506 -0.2898 0.0339 22015TIP3 OH227553 4.562 10.650 2.263 0.1608 0.3130 0.4281 22015TIP3 H127554 4.542 10.668 2.171 0.2956 1.1420 0.5487 22015TIP3 H227555 4.590 10.559 2.264 1.8020 0.7564 -0.6361 22016TIP3 OH227556 8.312 4.857 0.568 0.0429 0.4332 -0.1724 22016TIP3 H127557 8.362 4.855 0.650 -0.3523 2.5119 0.1622 22016TIP3 H227558 8.241 4.918 0.585 0.7185 1.9668 -2.4702 22017TIP3 OH227559 3.929 11.160 0.752 -0.1270 -0.3347 -0.2540 22017TIP3 H127560 3.931 11.222 0.680 1.7895 0.0702 0.0742 22017TIP3 H227561 3.868 11.198 0.816 0.4805 0.8656 -0.3674 22018TIP3 OH227562 5.545 8.736 0.854 -0.0838 -0.2232 0.6795 22018TIP3 H127563 5.521 8.782 0.774 0.6270 -0.9464 0.0285 22018TIP3 H227564 5.565 8.805 0.917 -2.1689 0.3930 0.7572 22019TIP3 OH227565 0.891 1.271 9.353 -0.1721 -0.2043 0.2419 22019TIP3 H127566 0.983 1.248 9.353 -0.4373 -1.4766 -1.6671 22019TIP3 H227567 0.845 1.188 9.364 -1.1180 0.3546 0.6873 22020TIP3 OH227568 4.709 6.889 2.867 0.0094 0.4628 -0.1708 22020TIP3 H127569 4.679 6.800 2.852 0.2329 0.3662 -0.0550 22020TIP3 H227570 4.776 6.904 2.800 -1.6703 1.3772 -1.7189 22021TIP3 OH227571 10.382 8.461 2.273 0.5217 0.3587 0.7665 22021TIP3 H127572 10.305 8.422 2.315 0.2713 0.8603 0.7821 22021TIP3 H227573 10.374 8.555 2.290 0.9737 0.4517 0.4973 22022TIP3 OH227574 4.853 1.099 1.713 0.3442 -0.1636 0.8004 22022TIP3 H127575 4.889 1.024 1.666 -0.4352 -0.9550 1.4370 22022TIP3 H227576 4.762 1.076 1.730 0.5923 0.1017 2.6810 22023TIP3 OH227577 0.343 4.470 8.426 -0.2395 0.1623 0.4685 22023TIP3 H127578 0.268 4.459 8.367 0.7896 -1.1394 -0.6508 22023TIP3 H227579 0.322 4.414 8.501 -0.6576 0.2881 0.4506 22024TIP3 OH227580 0.215 9.836 2.670 -0.4660 -0.2325 -0.0300 22024TIP3 H127581 0.289 9.891 2.695 0.4067 -1.9683 1.4886 22024TIP3 H227582 0.248 9.784 2.596 -0.3853 -0.5375 0.2184 22025TIP3 OH227583 0.777 5.597 10.592 -0.4429 -0.2712 -0.2088 22025TIP3 H127584 0.717 5.633 10.527 -0.8514 0.3375 0.4911 22025TIP3 H227585 0.732 5.609 10.675 -0.3652 -1.9650 0.1023 22026TIP3 OH227586 4.879 10.357 8.702 0.2988 0.1354 -0.1065 22026TIP3 H127587 4.806 10.400 8.748 1.1579 1.9926 -0.3984 22026TIP3 H227588 4.893 10.276 8.751 -0.2259 1.0283 1.6112 22027TIP3 OH227589 11.618 9.621 10.906 -0.4212 0.1791 -0.4703 22027TIP3 H127590 11.642 9.536 10.943 -0.7548 0.7265 1.0574 22027TIP3 H227591 11.702 9.661 10.880 -0.1885 -0.2447 -0.3738 22028TIP3 OH227592 8.255 8.126 9.723 0.1516 0.8480 0.4387 22028TIP3 H127593 8.298 8.137 9.808 -0.0288 1.4134 0.4570 22028TIP3 H227594 8.268 8.209 9.678 0.4991 0.4488 -0.2078 22029TIP3 OH227595 1.725 5.221 2.067 0.0459 0.0538 -0.3184 22029TIP3 H127596 1.683 5.303 2.091 1.1093 -0.0442 2.1953 22029TIP3 H227597 1.657 5.155 2.078 -0.8073 0.5529 -2.3293 22030TIP3 OH227598 10.082 11.616 10.594 0.2758 -0.6963 -0.1558 22030TIP3 H127599 10.103 11.583 10.682 -0.4471 1.4805 0.8942 22030TIP3 H227600 10.167 11.639 10.556 0.4175 2.0439 1.5701 22031TIP3 OH227601 10.844 11.911 10.920 0.3764 0.1616 -0.2684 22031TIP3 H127602 10.876 11.997 10.944 -0.2819 0.1334 0.7776 22031TIP3 H227603 10.787 11.885 10.993 -0.4971 -0.5846 -1.1762 22032TIP3 OH227604 6.439 1.260 4.114 0.3069 0.4641 0.0437 22032TIP3 H127605 6.429 1.229 4.204 2.2965 0.7222 0.3995 22032TIP3 H227606 6.406 1.188 4.060 0.8362 -0.4905 0.9510 22033TIP3 OH227607 0.903 4.270 0.792 -0.2007 -0.6822 -0.1527 22033TIP3 H127608 0.968 4.339 0.788 -1.0839 0.3070 1.4716 22033TIP3 H227609 0.919 4.216 0.715 1.0855 0.8141 -0.9585 22034TIP3 OH227610 10.902 7.065 0.999 -0.1950 0.0249 -0.4718 22034TIP3 H127611 10.932 7.115 0.923 0.9750 1.4482 0.8652 22034TIP3 H227612 10.982 7.033 1.040 -0.7822 -0.3158 0.4254 22035TIP3 OH227613 3.208 6.716 4.159 -0.4969 -0.2829 -0.0339 22035TIP3 H127614 3.263 6.750 4.088 -1.0793 -1.3978 -1.0540 22035TIP3 H227615 3.150 6.789 4.181 1.9420 1.2917 1.7724 22036TIP3 OH227616 7.887 1.929 2.160 0.2650 0.4563 -0.2537 22036TIP3 H127617 7.900 2.017 2.124 -0.4150 1.0833 0.9658 22036TIP3 H227618 7.796 1.928 2.189 0.3628 -0.5331 0.0803 22037TIP3 OH227619 3.650 10.945 7.382 -0.9906 0.5568 0.1291 22037TIP3 H127620 3.704 10.998 7.323 -1.7579 1.0999 -0.1041 22037TIP3 H227621 3.561 10.980 7.371 -1.2961 0.0648 0.9334 22038TIP3 OH227622 1.994 0.185 0.175 -0.0656 -0.7583 0.0773 22038TIP3 H127623 2.079 0.196 0.134 -0.8591 -0.4812 -1.6134 22038TIP3 H227624 2.006 0.213 0.266 1.3321 0.4933 -0.4632 22039TIP3 OH227625 10.850 11.214 9.868 -0.1497 -0.4454 0.0571 22039TIP3 H127626 10.761 11.184 9.851 -0.4898 0.8358 -0.5875 22039TIP3 H227627 10.849 11.306 9.842 0.8294 0.1338 1.8982 22040TIP3 OH227628 5.986 9.607 10.335 0.6967 -0.2016 -0.0023 22040TIP3 H127629 5.918 9.551 10.299 -0.2409 1.2601 -0.6368 22040TIP3 H227630 6.067 9.579 10.293 0.3039 -1.2515 -0.0675 22041TIP3 OH227631 9.812 9.137 10.572 -0.3090 0.1083 0.5147 22041TIP3 H127632 9.717 9.141 10.557 -0.7681 -0.1619 2.9433 22041TIP3 H227633 9.827 9.050 10.609 0.7898 0.3947 0.7831 22042TIP3 OH227634 3.546 0.032 0.645 -1.0071 -0.4969 0.1647 22042TIP3 H127635 3.566 12.152 0.726 -0.0436 0.2470 0.3885 22042TIP3 H227636 3.472 12.153 0.607 -1.1608 -1.1535 1.2300 22043TIP3 OH227637 11.605 5.788 0.112 -0.3105 -0.3454 -0.1005 22043TIP3 H127638 11.564 5.853 0.055 -1.3713 -0.9553 -0.0573 22043TIP3 H227639 11.695 5.819 0.124 -0.2947 0.1840 -1.4865 22044TIP3 OH227640 0.254 3.657 9.533 -0.3944 -0.0097 0.9498 22044TIP3 H127641 0.214 3.669 9.447 0.9757 2.2980 0.5697 22044TIP3 H227642 0.181 3.661 9.595 -1.0820 1.1744 0.0774 22045TIP3 OH227643 9.726 9.422 10.616 0.2954 -0.6155 -0.0506 22045TIP3 H127644 9.777 9.425 10.697 0.4138 -1.3957 -0.0845 22045TIP3 H227645 9.731 9.331 10.588 0.2058 -0.3667 -0.9107 22046TIP3 OH227646 7.623 1.685 9.368 0.2123 -0.3035 -0.3004 22046TIP3 H127647 7.607 1.618 9.302 -2.1285 1.2543 -1.4440 22046TIP3 H227648 7.680 1.749 9.325 -1.8025 1.0212 -1.1369 22047TIP3 OH227649 5.025 4.999 10.322 -0.4601 -0.3821 0.0657 22047TIP3 H127650 5.003 5.083 10.281 0.9577 0.7239 1.4509 22047TIP3 H227651 4.985 5.003 10.409 -0.1127 -1.0132 0.2649 22048TIP3 OH227652 7.741 0.166 3.745 0.1891 -0.4123 -0.3598 22048TIP3 H127653 7.798 0.235 3.710 -0.1214 -0.0462 -0.1535 22048TIP3 H227654 7.789 0.129 3.819 0.7118 -0.9746 -0.9676 22049TIP3 OH227655 1.610 4.524 2.176 0.2977 0.4307 0.4851 22049TIP3 H127656 1.605 4.462 2.248 2.4793 0.8350 1.0660 22049TIP3 H227657 1.657 4.478 2.107 -2.3202 -0.1814 -1.0430 22050TIP3 OH227658 7.400 2.233 2.961 0.6312 -0.4743 0.2312 22050TIP3 H127659 7.426 2.158 2.908 0.7878 -1.2739 1.3962 22050TIP3 H227660 7.331 2.276 2.910 -0.2680 -2.0570 0.0334 22051TIP3 OH227661 10.605 11.393 10.081 -0.6974 -0.0578 0.6825 22051TIP3 H127662 10.660 11.403 10.004 -0.6603 -2.3665 0.3335 22051TIP3 H227663 10.517 11.378 10.046 -1.0085 0.5946 1.1550 22052TIP3 OH227664 5.541 0.147 10.999 -0.3687 0.4395 0.2683 22052TIP3 H127665 5.581 0.074 11.047 0.5276 1.4977 1.1924 22052TIP3 H227666 5.470 0.177 11.057 -2.0967 -0.9248 -1.0092 22053TIP3 OH227667 9.242 8.541 1.035 -0.1438 0.1872 0.0492 22053TIP3 H127668 9.275 8.544 0.945 -1.4991 -0.5361 -0.4915 22053TIP3 H227669 9.312 8.581 1.087 0.9150 0.0909 -1.2438 22054TIP3 OH227670 0.057 1.892 8.241 -0.0533 0.2124 -0.1183 22054TIP3 H127671 0.126 1.937 8.290 1.6605 -0.3457 -1.9391 22054TIP3 H227672 0.101 1.855 8.165 -1.9365 -2.1534 -0.1640 22055TIP3 OH227673 0.989 6.931 2.792 0.0249 -0.2326 -0.6624 22055TIP3 H127674 0.918 6.939 2.729 -0.2331 -2.5007 -0.7287 22055TIP3 H227675 1.043 6.860 2.759 0.1056 -1.2265 1.4154 22056TIP3 OH227676 8.411 1.174 2.679 -0.6645 0.0249 0.3679 22056TIP3 H127677 8.390 1.126 2.759 -1.4944 -0.8267 -0.3365 22056TIP3 H227678 8.339 1.152 2.619 -0.2415 0.9342 -0.4850 22057TIP3 OH227679 12.018 9.789 10.024 -0.1670 0.3549 0.2939 22057TIP3 H127680 11.923 9.793 10.019 -0.3383 0.5839 2.7575 22057TIP3 H227681 12.036 9.709 10.073 1.1427 -1.6844 -3.1135 22058TIP3 OH227682 10.755 11.145 10.230 0.2830 0.2667 0.4975 22058TIP3 H127683 10.710 11.215 10.183 1.0499 1.0874 0.9784 22058TIP3 H227684 10.833 11.186 10.267 0.1082 -0.5418 1.8275 22059TIP3 OH227685 4.150 8.699 3.293 0.2285 -0.4018 0.3019 22059TIP3 H127686 4.064 8.658 3.304 0.2850 -0.4986 0.3827 22059TIP3 H227687 4.185 8.659 3.213 0.3234 -0.5825 0.4328 22060TIP3 OH227688 12.140 6.537 8.945 0.1773 0.3962 -0.3165 22060TIP3 H127689 12.078 6.465 8.958 -0.4909 0.7292 -1.5152 22060TIP3 H227690 12.153 6.540 8.851 0.4184 1.6639 -0.2562 22061TIP3 OH227691 1.764 12.116 4.261 -0.5955 0.5339 -0.0097 22061TIP3 H127692 1.679 12.073 4.273 -0.1464 -1.2490 -2.4875 22061TIP3 H227693 1.755 12.165 4.179 1.2223 -1.0763 -1.2385 22062TIP3 OH227694 0.331 8.770 1.242 0.0710 0.1299 0.5825 22062TIP3 H127695 0.359 8.749 1.153 -1.9002 0.3177 -0.1465 22062TIP3 H227696 0.412 8.782 1.291 1.2462 -2.6421 -0.5098 22063TIP3 OH227697 9.477 2.982 8.001 0.0292 0.2786 -0.4198 22063TIP3 H127698 9.439 2.988 8.089 -0.4702 -1.7453 -0.4474 22063TIP3 H227699 9.403 2.994 7.941 -0.1609 -1.1998 -0.5043 22064TIP3 OH227700 3.339 2.628 1.574 -0.1015 0.2210 -0.2082 22064TIP3 H127701 3.403 2.698 1.560 -1.5096 1.6308 0.0753 22064TIP3 H227702 3.361 2.592 1.660 1.3070 -0.4502 -0.8242 22065TIP3 OH227703 0.632 0.805 0.290 0.4728 0.2330 -0.5189 22065TIP3 H127704 0.666 0.791 0.379 1.3529 -1.5858 -1.1167 22065TIP3 H227705 0.605 0.719 0.260 -0.8343 0.9952 -1.6526 22066TIP3 OH227706 6.653 4.745 2.560 -0.3644 0.0875 0.3961 22066TIP3 H127707 6.576 4.747 2.503 -0.7439 1.7068 0.8889 22066TIP3 H227708 6.625 4.792 2.639 1.0456 0.4919 0.6821 22067TIP3 OH227709 2.535 6.002 0.288 -0.3372 -0.0267 -0.7873 22067TIP3 H127710 2.607 6.000 0.225 1.1750 -0.9149 0.8591 22067TIP3 H227711 2.575 6.038 0.368 -1.4512 -1.4701 0.4678 22068TIP3 OH227712 7.335 4.390 2.029 0.4864 -0.0009 0.0293 22068TIP3 H127713 7.401 4.406 1.961 -0.6021 3.0038 -0.4883 22068TIP3 H227714 7.273 4.329 1.989 -0.0071 1.5305 -1.6602 22069TIP3 OH227715 3.206 10.022 3.114 0.5083 0.0268 -0.3929 22069TIP3 H127716 3.189 10.001 3.206 -1.0500 1.3440 -0.3219 22069TIP3 H227717 3.269 10.094 3.117 0.8531 -0.2717 -0.3878 22070TIP3 OH227718 11.084 5.152 3.619 0.4753 -0.2914 -0.2418 22070TIP3 H127719 11.072 5.221 3.684 -1.7551 0.5969 -1.4764 22070TIP3 H227720 11.175 5.159 3.592 0.6961 1.1313 0.7880 22071TIP3 OH227721 4.683 11.234 0.037 0.1297 0.0293 0.0203 22071TIP3 H127722 4.692 11.147 0.076 1.4938 -0.7817 -1.9356 22071TIP3 H227723 4.763 11.280 0.060 -0.2280 0.4946 0.3605 22072TIP3 OH227724 12.055 7.137 3.153 0.1470 0.4906 -0.1150 22072TIP3 H127725 12.017 7.052 3.134 -0.7699 1.2828 -2.0522 22072TIP3 H227726 12.031 7.154 3.244 1.3401 -1.7679 0.7092 22073TIP3 OH227727 6.733 9.778 3.271 -0.3900 0.2355 -0.0930 22073TIP3 H127728 6.752 9.812 3.184 0.0046 -1.4420 -0.7096 22073TIP3 H227729 6.793 9.825 3.329 -0.3885 1.1030 -0.7812 22074TIP3 OH227730 2.283 0.208 8.128 -0.4391 0.4638 -0.1475 22074TIP3 H127731 2.341 0.282 8.107 2.0980 -1.3719 0.0138 22074TIP3 H227732 2.231 0.195 8.049 1.3292 0.4627 -1.3492 22075TIP3 OH227733 9.832 12.097 2.912 -0.3736 0.2457 -0.1747 22075TIP3 H127734 9.788 12.071 2.994 -3.4888 -3.1741 -2.5568 22075TIP3 H227735 9.773 12.161 2.873 -0.3160 -0.1409 -0.9058 22076TIP3 OH227736 11.374 9.526 1.670 0.1478 -0.5706 -0.5156 22076TIP3 H127737 11.407 9.451 1.621 1.7163 0.0451 -0.4406 22076TIP3 H227738 11.311 9.488 1.732 0.3684 -1.7238 -0.9728 22077TIP3 OH227739 4.833 11.312 10.079 -0.5334 0.0719 0.0789 22077TIP3 H127740 4.795 11.333 9.994 -0.5364 2.6972 0.6430 22077TIP3 H227741 4.759 11.285 10.133 -0.8947 0.6393 -0.1258 22078TIP3 OH227742 8.701 8.618 10.926 0.3059 0.4276 0.3968 22078TIP3 H127743 8.690 8.639 10.833 -1.3814 0.8775 0.6490 22078TIP3 H227744 8.790 8.585 10.934 0.6713 0.9407 -1.2782 22079TIP3 OH227745 5.558 1.023 9.916 -0.6462 0.1411 -0.1352 22079TIP3 H127746 5.475 1.056 9.951 -0.7446 -1.0267 0.7960 22079TIP3 H227747 5.600 0.981 9.991 -1.0343 -2.7907 -1.4463 22080TIP3 OH227748 7.966 9.440 2.057 0.1224 -0.0761 -0.0133 22080TIP3 H127749 8.005 9.495 1.989 -1.0585 0.6053 -0.1555 22080TIP3 H227750 7.881 9.479 2.074 -0.1760 -1.0659 0.8695 22081TIP3 OH227751 4.697 11.266 2.503 0.1157 -0.0191 0.5347 22081TIP3 H127752 4.761 11.308 2.445 -0.0540 1.9354 1.6704 22081TIP3 H227753 4.750 11.209 2.560 0.9250 1.6087 1.4934 22082TIP3 OH227754 6.100 3.289 10.031 0.3828 -0.2340 0.1160 22082TIP3 H127755 6.069 3.347 9.961 -1.7245 -1.7913 -0.3683 22082TIP3 H227756 6.025 3.281 10.090 0.1612 -3.2250 -0.4131 22083TIP3 OH227757 6.713 7.315 2.906 -0.3866 -0.0309 -0.0674 22083TIP3 H127758 6.644 7.359 2.956 -1.2947 0.3098 -1.5757 22083TIP3 H227759 6.726 7.232 2.952 -0.5171 0.6632 1.2719 22084TIP3 OH227760 2.445 2.116 3.187 -0.3062 0.2351 -0.3103 22084TIP3 H127761 2.420 2.172 3.261 0.0842 -0.0421 0.0389 22084TIP3 H227762 2.532 2.147 3.162 -0.6015 0.5829 -0.9075 22085TIP3 OH227763 7.468 8.247 10.742 0.4723 -0.5602 0.8006 22085TIP3 H127764 7.414 8.252 10.821 0.4179 -0.0772 0.7334 22085TIP3 H227765 7.495 8.337 10.725 0.9636 -0.7414 0.5970 22086TIP3 OH227766 2.064 8.209 8.370 0.1039 0.5531 0.6616 22086TIP3 H127767 2.069 8.270 8.444 0.4180 0.5532 0.6380 22086TIP3 H227768 2.041 8.125 8.410 -2.6207 1.1026 0.5043 22087TIP3 OH227769 8.997 11.966 7.158 -0.4902 0.3640 -0.0812 22087TIP3 H127770 8.918 11.915 7.142 -0.1878 -0.8379 1.8960 22087TIP3 H227771 9.069 11.904 7.146 -0.0516 0.6014 1.1180 22088TIP3 OH227772 7.460 12.101 9.460 0.3077 -0.1598 -0.0596 22088TIP3 H127773 7.490 12.012 9.439 0.2890 -0.0836 -0.4178 22088TIP3 H227774 7.455 12.145 9.375 1.3106 0.5043 0.2073 22089TIP3 OH227775 9.817 0.112 0.215 -0.2335 0.1343 0.0312 22089TIP3 H127776 9.898 0.069 0.189 0.5660 1.0674 0.9207 22089TIP3 H227777 9.809 0.186 0.155 0.8743 1.4623 1.4553 22090TIP3 OH227778 3.617 7.229 9.868 -0.4283 0.1316 0.3984 22090TIP3 H127779 3.610 7.255 9.777 0.0859 0.7129 0.5212 22090TIP3 H227780 3.643 7.309 9.914 -2.5511 0.3584 1.3536 22091TIP3 OH227781 4.552 5.884 10.781 -0.0355 0.0120 0.2316 22091TIP3 H127782 4.487 5.943 10.743 -0.6190 -1.6239 -1.4543 22091TIP3 H227783 4.513 5.855 10.864 -1.0308 -0.1743 -0.2915 22092TIP3 OH227784 4.889 8.004 9.851 -0.2176 -0.1283 0.3114 22092TIP3 H127785 4.871 7.924 9.901 -0.2286 -1.6483 -1.9585 22092TIP3 H227786 4.973 7.987 9.808 -0.1677 1.1437 -0.1272 22093TIP3 OH227787 10.099 0.095 8.992 -0.0923 0.7203 0.0120 22093TIP3 H127788 10.007 0.102 9.017 -0.4696 0.0821 -1.1463 22093TIP3 H227789 10.101 0.026 8.926 1.0629 1.4426 -0.7396 22094TIP3 OH227790 0.199 8.727 8.332 0.2184 0.2310 -0.0525 22094TIP3 H127791 0.230 8.644 8.366 1.0225 -0.0231 -1.3397 22094TIP3 H227792 0.185 8.782 8.410 0.4090 -0.8387 0.7553 22095TIP3 OH227793 3.161 10.606 10.877 0.2454 -0.8581 0.5275 22095TIP3 H127794 3.118 10.686 10.909 -0.3401 1.0983 -4.2434 22095TIP3 H227795 3.094 10.538 10.886 0.0360 -0.3983 2.8915 22096TIP3 OH227796 8.431 3.782 2.778 0.3190 -0.4219 -0.2079 22096TIP3 H127797 8.411 3.801 2.686 1.3543 -1.8540 -0.7715 22096TIP3 H227798 8.364 3.829 2.827 0.2309 1.0407 -1.6516 22097TIP3 OH227799 3.980 2.681 9.696 0.1207 -0.4106 -0.1130 22097TIP3 H127800 3.937 2.751 9.648 1.3642 -0.4535 -1.3475 22097TIP3 H227801 4.014 2.622 9.629 2.3789 -0.1948 0.7366 22098TIP3 OH227802 9.821 6.149 0.569 0.4961 0.6330 0.5842 22098TIP3 H127803 9.752 6.156 0.635 0.7169 0.5951 0.8208 22098TIP3 H227804 9.809 6.062 0.532 0.2897 0.7046 0.4827 22099TIP3 OH227805 5.826 0.352 9.398 -0.6588 -0.0755 -0.5425 22099TIP3 H127806 5.785 0.323 9.479 -0.0519 -0.5724 -0.4058 22099TIP3 H227807 5.807 0.283 9.335 -0.2762 -0.1724 -0.5544 22100TIP3 OH227808 8.742 1.194 2.148 -0.3138 0.0622 -0.4635 22100TIP3 H127809 8.754 1.137 2.224 -0.4045 0.0103 -0.4881 22100TIP3 H227810 8.729 1.134 2.074 1.9759 0.0528 -0.9134 22101TIP3 OH227811 0.194 9.015 8.720 -0.2136 -0.1916 0.0506 22101TIP3 H127812 0.162 8.944 8.665 -1.3192 0.3608 -0.0378 22101TIP3 H227813 0.138 9.090 8.698 -0.4738 0.1340 1.6921 22102TIP3 OH227814 9.569 12.140 2.705 -0.2371 -0.2598 0.1673 22102TIP3 H127815 9.514 0.041 2.743 0.7135 0.1924 0.7581 22102TIP3 H227816 9.514 12.101 2.637 -0.9292 0.8240 0.0728 22103TIP3 OH227817 0.762 2.103 3.038 -0.2099 -0.0987 -0.1649 22103TIP3 H127818 0.689 2.054 3.001 -2.0273 1.9840 0.4872 22103TIP3 H227819 0.745 2.107 3.132 1.6407 -0.9513 0.2602 22104TIP3 OH227820 7.591 4.392 3.123 0.4019 -0.3536 0.4114 22104TIP3 H127821 7.496 4.391 3.115 0.2744 -1.3638 1.6507 22104TIP3 H227822 7.623 4.384 3.033 -0.7000 -1.1779 0.0666 22105TIP3 OH227823 10.831 10.262 2.477 -0.2182 0.0310 -0.3416 22105TIP3 H127824 10.800 10.213 2.401 -2.0010 -0.0447 0.3755 22105TIP3 H227825 10.773 10.234 2.548 0.7889 0.8086 0.8269 22106TIP3 OH227826 4.634 9.935 0.948 0.6034 -0.5834 0.6157 22106TIP3 H127827 4.645 9.866 0.883 3.4463 -1.2051 1.6038 22106TIP3 H227828 4.646 10.017 0.900 -2.5237 -0.6622 -0.5111 22107TIP3 OH227829 2.028 6.562 2.677 -0.0391 0.1340 0.3153 22107TIP3 H127830 1.952 6.566 2.734 -0.2849 0.0381 -0.0046 22107TIP3 H227831 2.102 6.551 2.737 -0.2288 0.6570 0.6545 22108TIP3 OH227832 3.360 8.191 0.461 0.3971 -0.1505 0.3407 22108TIP3 H127833 3.424 8.260 0.475 -0.0159 0.2204 0.4294 22108TIP3 H227834 3.284 8.217 0.512 0.4910 -1.0474 0.9679 22109TIP3 OH227835 8.451 11.528 8.467 0.3673 -0.4968 0.1432 22109TIP3 H127836 8.523 11.589 8.449 0.1322 -0.6822 -1.5653 22109TIP3 H227837 8.494 11.448 8.497 0.8220 -0.3811 -0.2057 22110TIP3 OH227838 0.687 7.186 9.546 0.7038 0.7050 -0.2074 22110TIP3 H127839 0.643 7.230 9.618 2.2977 1.3315 0.4172 22110TIP3 H227840 0.615 7.152 9.491 -0.5362 0.2048 1.6399 22111TIP3 OH227841 10.613 8.899 1.099 0.0536 -0.0623 -0.0188 22111TIP3 H127842 10.663 8.882 1.019 0.5953 -0.1187 0.3278 22111TIP3 H227843 10.626 8.821 1.153 0.2860 0.2727 0.4225 22112TIP3 OH227844 10.952 5.602 1.754 -0.3293 0.6258 -0.2109 22112TIP3 H127845 11.001 5.674 1.714 -0.7677 0.6415 -0.7375 22112TIP3 H227846 10.868 5.642 1.779 -1.4445 -0.1397 -2.4501 22113TIP3 OH227847 7.520 2.941 3.116 0.0836 -0.2954 0.0710 22113TIP3 H127848 7.502 2.861 3.166 -0.2576 -1.7570 -2.2339 22113TIP3 H227849 7.609 2.965 3.142 0.9089 -2.5012 -0.4755 22114TIP3 OH227850 4.579 5.971 1.797 -0.3232 0.7176 -0.4756 22114TIP3 H127851 4.656 6.011 1.837 -0.7384 0.5603 0.5062 22114TIP3 H227852 4.599 5.969 1.703 0.3194 1.8551 -0.3765 22115TIP3 OH227853 7.643 1.331 1.790 -0.1151 -0.8125 -0.3153 22115TIP3 H127854 7.601 1.378 1.862 0.2411 -0.0004 -0.6236 22115TIP3 H227855 7.601 1.366 1.711 0.7362 -0.3987 -0.5945 22116TIP3 OH227856 5.158 2.970 8.739 -0.0038 0.0170 -0.0291 22116TIP3 H127857 5.137 3.064 8.747 -0.2630 -0.0735 0.4379 22116TIP3 H227858 5.082 2.933 8.695 -0.6262 -0.2220 1.1836 22117TIP3 OH227859 1.908 9.323 10.680 -0.4865 -0.2456 0.1251 22117TIP3 H127860 1.877 9.378 10.752 -0.5662 -0.7423 0.4791 22117TIP3 H227861 1.950 9.249 10.724 -2.9109 -1.9874 -0.2398 22118TIP3 OH227862 9.289 8.731 9.279 0.6934 0.8768 -0.0729 22118TIP3 H127863 9.232 8.805 9.258 2.1414 1.9849 -0.2180 22118TIP3 H227864 9.362 8.769 9.327 0.2795 -0.8318 2.0754 22119TIP3 OH227865 10.962 4.404 7.789 0.2337 0.1417 -0.0948 22119TIP3 H127866 10.932 4.380 7.701 0.5069 0.1679 -0.1944 22119TIP3 H227867 11.055 4.422 7.779 0.0876 1.0420 0.0107 22120TIP3 OH227868 4.683 10.584 10.028 -0.3431 0.6935 0.1379 22120TIP3 H127869 4.756 10.637 9.996 -0.5452 1.2388 0.5704 22120TIP3 H227870 4.633 10.562 9.949 0.3209 0.2651 -0.1657 22121TIP3 OH227871 1.743 3.759 8.616 0.2142 -0.4308 -0.2757 22121TIP3 H127872 1.660 3.800 8.590 -0.9105 -1.4211 1.5159 22121TIP3 H227873 1.734 3.668 8.588 0.9931 -0.3897 -0.6706 22122TIP3 OH227874 2.844 1.500 1.724 -0.2179 -0.2149 0.7275 22122TIP3 H127875 2.829 1.583 1.679 -0.5178 0.0021 1.2208 22122TIP3 H227876 2.903 1.451 1.666 -1.3606 -0.3465 -0.3699 22123TIP3 OH227877 7.896 11.683 3.418 -0.4259 -0.1768 0.8437 22123TIP3 H127878 7.823 11.665 3.478 0.2864 -0.2851 1.6971 22123TIP3 H227879 7.855 11.729 3.345 -1.4089 -0.5328 1.1453 22124TIP3 OH227880 3.054 7.535 1.702 0.3684 0.4080 -0.1280 22124TIP3 H127881 3.008 7.560 1.782 -0.8925 1.0562 -1.0227 22124TIP3 H227882 3.146 7.551 1.721 0.3036 -1.2834 1.8470 22125TIP3 OH227883 7.791 3.047 10.780 -0.4719 -0.1529 -0.4493 22125TIP3 H127884 7.812 2.967 10.827 -2.7472 -0.0709 0.8480 22125TIP3 H227885 7.834 3.038 10.696 0.3499 -2.1645 0.1407 22126TIP3 OH227886 5.838 7.455 0.098 -0.3963 -0.5675 0.4700 22126TIP3 H127887 5.888 7.462 0.179 3.6555 1.8725 -1.8432 22126TIP3 H227888 5.782 7.532 0.097 -1.0375 -1.0079 1.1962 22127TIP3 OH227889 8.944 2.634 8.699 -0.3122 -0.2184 0.1441 22127TIP3 H127890 8.990 2.687 8.635 -1.2175 -1.1248 -1.3098 22127TIP3 H227891 8.903 2.698 8.758 -1.3179 0.7235 -1.5144 22128TIP3 OH227892 1.332 1.217 8.205 -0.2930 -0.0535 -0.0658 22128TIP3 H127893 1.357 1.186 8.118 1.4624 0.6473 0.1526 22128TIP3 H227894 1.286 1.299 8.189 0.0335 0.0779 -0.3423 22129TIP3 OH227895 6.637 4.287 2.550 -0.2295 -0.0309 0.6240 22129TIP3 H127896 6.705 4.341 2.511 1.4426 -2.1890 0.3296 22129TIP3 H227897 6.630 4.317 2.640 0.1933 1.0410 0.3159 22130TIP3 OH227898 2.676 0.352 0.245 -0.4248 -0.6068 -0.4815 22130TIP3 H127899 2.590 0.391 0.262 -0.4487 -0.1758 -1.4900 22130TIP3 H227900 2.736 0.426 0.246 -0.0451 -0.9120 0.2501 22131TIP3 OH227901 6.456 11.384 8.285 -0.1703 -0.1331 0.0546 22131TIP3 H127902 6.423 11.305 8.241 -0.8353 -0.1333 0.5343 22131TIP3 H227903 6.453 11.363 8.378 0.4716 0.1556 0.1421 22132TIP3 OH227904 6.163 9.643 1.624 0.2483 -0.1808 0.1903 22132TIP3 H127905 6.098 9.597 1.676 -2.1830 2.1137 -0.6185 22132TIP3 H227906 6.122 9.727 1.601 3.2264 1.1292 -0.9752 22133TIP3 OH227907 5.820 4.472 0.223 -0.5936 0.3357 0.0164 22133TIP3 H127908 5.910 4.448 0.244 -0.9852 -2.4107 -1.1168 22133TIP3 H227909 5.769 4.444 0.299 -1.1279 -3.4334 -1.5278 22134TIP3 OH227910 7.903 10.635 1.988 0.4612 0.2768 -0.4536 22134TIP3 H127911 7.934 10.710 1.938 -0.3411 0.9281 -0.0059 22134TIP3 H227912 7.816 10.661 2.020 0.3694 -0.6534 0.1112 22135TIP3 OH227913 1.621 7.894 10.917 0.2763 0.0994 0.2496 22135TIP3 H127914 1.664 7.852 10.991 0.2451 1.1090 0.8637 22135TIP3 H227915 1.648 7.843 10.840 0.0321 -1.1713 0.9818 22136TIP3 OH227916 0.949 11.207 1.557 -0.2115 -0.5205 -0.4409 22136TIP3 H127917 1.039 11.224 1.529 -0.3166 0.0989 -0.4210 22136TIP3 H227918 0.896 11.267 1.504 -0.4210 0.7473 1.1215 22137TIP3 OH227919 6.388 7.482 0.473 0.0050 -0.0343 -0.4786 22137TIP3 H127920 6.424 7.393 0.477 -0.3146 -0.1335 0.7911 22137TIP3 H227921 6.360 7.500 0.563 -4.9142 -0.7483 -1.5915 22138TIP3 OH227922 10.678 8.849 8.218 0.3318 0.4100 -0.1664 22138TIP3 H127923 10.610 8.784 8.230 1.5690 -0.6802 1.4409 22138TIP3 H227924 10.722 8.824 8.137 0.4492 -0.4688 0.1567 22139TIP3 OH227925 11.752 2.904 9.700 -0.4038 0.7881 0.1195 22139TIP3 H127926 11.778 2.933 9.613 1.8278 -0.3166 0.3574 22139TIP3 H227927 11.755 2.808 9.695 -0.5721 0.7085 1.3255 22140TIP3 OH227928 5.363 10.566 0.699 -0.5944 -0.3826 -0.4467 22140TIP3 H127929 5.453 10.545 0.724 -0.6237 0.9499 0.8868 22140TIP3 H227930 5.368 10.584 0.605 0.8141 0.9553 -0.1551 22141TIP3 OH227931 3.599 6.616 1.385 0.1805 -0.9065 0.2106 22141TIP3 H127932 3.578 6.709 1.392 1.3001 -0.7439 2.5854 22141TIP3 H227933 3.685 6.614 1.343 0.7699 -0.7185 1.3484 22142TIP3 OH227934 2.177 0.567 8.379 -0.2048 0.2595 0.1885 22142TIP3 H127935 2.182 0.608 8.293 -1.9958 1.3143 0.5266 22142TIP3 H227936 2.267 0.571 8.413 0.8100 -1.3308 -2.0869 22143TIP3 OH227937 4.080 8.779 2.183 0.0587 -0.1013 0.6986 22143TIP3 H127938 4.061 8.753 2.093 -0.0099 -3.1604 1.4848 22143TIP3 H227939 4.009 8.840 2.206 -1.2832 -1.0996 -0.5933 22144TIP3 OH227940 11.999 10.798 10.102 0.3112 0.3124 -0.1008 22144TIP3 H127941 11.930 10.793 10.168 -0.1184 -0.0789 -0.5800 22144TIP3 H227942 12.079 10.814 10.153 -0.2608 1.8240 0.3898 22145TIP3 OH227943 11.204 4.388 7.681 -0.2116 0.5352 0.6391 22145TIP3 H127944 11.265 4.402 7.753 -0.6202 0.6427 0.9744 22145TIP3 H227945 11.222 4.459 7.620 2.1323 -1.1593 -0.8172 22146TIP3 OH227946 11.121 5.517 9.512 0.3926 -0.6147 0.5471 22146TIP3 H127947 11.172 5.595 9.534 0.6707 0.4551 -3.2027 22146TIP3 H227948 11.186 5.452 9.485 0.0090 -0.4261 -0.9307 22147TIP3 OH227949 1.240 10.957 2.976 -0.0938 -0.0716 0.0333 22147TIP3 H127950 1.282 10.894 3.035 -1.6669 -0.4001 0.8339 22147TIP3 H227951 1.236 11.038 3.027 -0.8914 -0.1867 0.1575 22148TIP3 OH227952 2.082 10.710 1.137 -0.5034 0.3460 0.5062 22148TIP3 H127953 2.113 10.752 1.217 2.4287 1.0731 -0.8868 22148TIP3 H227954 2.144 10.639 1.120 0.4671 1.6982 -2.3111 22149TIP3 OH227955 9.105 7.795 1.558 -0.5012 -0.0180 -0.3927 22149TIP3 H127956 9.035 7.858 1.547 -0.6998 -0.0045 0.7651 22149TIP3 H227957 9.124 7.797 1.652 1.5036 0.4538 -0.7761 22150TIP3 OH227958 9.726 9.944 1.988 -0.1745 -0.1703 0.6705 22150TIP3 H127959 9.765 10.030 1.973 0.0620 -0.2363 0.8861 22150TIP3 H227960 9.799 9.891 2.022 -0.1366 -0.6571 -0.1501 22151TIP3 OH227961 4.450 1.088 4.520 0.5193 0.0945 0.4940 22151TIP3 H127962 4.468 1.182 4.515 2.7150 -0.3421 -1.1680 22151TIP3 H227963 4.355 1.081 4.510 0.3818 2.1021 0.0525 22152TIP3 OH227964 11.173 11.588 1.121 0.0183 0.1284 0.3771 22152TIP3 H127965 11.204 11.590 1.031 -2.1315 -1.6094 -0.5026 22152TIP3 H227966 11.172 11.679 1.149 -0.4177 0.8539 -1.7990 22153TIP3 OH227967 10.701 2.110 10.574 0.2331 -0.4258 0.0123 22153TIP3 H127968 10.664 2.181 10.522 -0.8719 -0.9458 0.0693 22153TIP3 H227969 10.795 2.129 10.577 0.2012 0.0570 -1.4621 22154TIP3 OH227970 10.435 2.192 0.914 -0.1948 0.2053 0.8560 22154TIP3 H127971 10.441 2.234 0.829 0.7309 -0.6896 0.4597 22154TIP3 H227972 10.341 2.177 0.928 -0.4115 1.1228 0.3880 22155TIP3 OH227973 11.131 3.620 2.689 0.5883 -0.4015 0.0106 22155TIP3 H127974 11.086 3.626 2.773 0.5146 0.6707 -0.0982 22155TIP3 H227975 11.086 3.681 2.632 0.7283 -1.0151 -0.7809 22156TIP3 OH227976 1.911 3.675 9.620 -0.5159 -0.4914 -0.0859 22156TIP3 H127977 1.920 3.581 9.638 0.1954 0.1046 3.3365 22156TIP3 H227978 1.999 3.710 9.630 -0.7819 0.6080 -1.2627 22157TIP3 OH227979 8.364 2.973 9.736 0.0259 0.0881 -0.2566 22157TIP3 H127980 8.407 2.970 9.651 0.9637 -0.1784 0.2213 22157TIP3 H227981 8.298 3.042 9.727 0.0942 0.0422 -1.1999 22158TIP3 OH227982 10.602 11.150 2.050 0.0950 -0.4484 0.1271 22158TIP3 H127983 10.660 11.075 2.065 0.0217 -0.2115 1.7634 22158TIP3 H227984 10.520 11.126 2.093 -0.1479 0.2867 0.0835 22159TIP3 OH227985 2.984 11.625 7.508 0.1437 0.5411 0.1946 22159TIP3 H127986 2.970 11.559 7.440 -1.2436 0.7824 0.2094 22159TIP3 H227987 2.934 11.592 7.583 -0.9335 1.7815 0.0654 22160TIP3 OH227988 1.971 0.265 8.947 0.3026 -0.4228 0.1191 22160TIP3 H127989 1.941 0.325 9.016 1.1177 -0.8787 0.9019 22160TIP3 H227990 2.053 0.304 8.916 1.3975 -1.6304 1.3720 22161TIP3 OH227991 2.804 1.381 7.782 -0.6352 -0.1964 -0.0090 22161TIP3 H127992 2.878 1.319 7.782 -1.5194 -1.3103 1.2526 22161TIP3 H227993 2.844 1.466 7.765 0.7403 -0.9683 -0.8874 22162TIP3 OH227994 2.613 5.997 8.745 0.7634 -0.2443 -0.3421 22162TIP3 H127995 2.627 5.995 8.840 -3.9728 -1.7565 0.5896 22162TIP3 H227996 2.613 6.090 8.723 2.2689 0.1266 1.0150 22163TIP3 OH227997 4.835 0.863 11.038 0.1246 0.6119 0.0236 22163TIP3 H127998 4.898 0.798 11.003 1.2886 1.4986 0.4074 22163TIP3 H227999 4.827 0.841 0.063 -1.7811 -0.7833 -0.4089 22164TIP3 OH228000 2.627 9.809 0.098 0.3273 -0.4475 -0.1211 22164TIP3 H128001 2.576 9.745 0.147 -0.5017 1.3184 1.4406 22164TIP3 H228002 2.704 9.826 0.152 -0.7750 1.7981 0.8775 22165TIP3 OH228003 5.104 5.407 0.434 0.4055 -0.5703 -0.8211 22165TIP3 H128004 5.169 5.337 0.429 0.5002 -0.6252 0.6543 22165TIP3 H228005 5.042 5.378 0.500 1.0150 1.1374 0.6014 22166TIP3 OH228006 8.327 10.271 8.034 0.7092 -0.2350 -0.4010 22166TIP3 H128007 8.294 10.359 8.020 1.7008 0.2342 0.1229 22166TIP3 H228008 8.298 10.222 7.957 -2.9865 -0.4382 0.9256 22167TIP3 OH228009 8.796 11.472 10.641 -0.5215 0.0476 -0.1413 22167TIP3 H128010 8.748 11.555 10.641 -0.4985 0.0769 1.1275 22167TIP3 H228011 8.831 11.465 10.730 -0.2293 -1.1566 -0.3407 22168TIP3 OH228012 10.762 9.923 8.837 0.5888 -0.4448 0.1915 22168TIP3 H128013 10.675 9.956 8.861 0.8070 -0.7068 1.4133 22168TIP3 H228014 10.805 9.996 8.794 0.5097 0.4079 1.4975 22169TIP3 OH228015 9.861 8.373 2.469 0.3280 0.3065 -0.7453 22169TIP3 H128016 9.842 8.456 2.426 0.0760 1.5702 1.6558 22169TIP3 H228017 9.788 8.359 2.528 1.9398 0.1129 1.3228 22170TIP3 OH228018 8.134 7.667 8.414 0.0042 -0.2921 0.4410 22170TIP3 H128019 8.171 7.697 8.497 0.6853 -0.0790 0.0707 22170TIP3 H228020 8.140 7.572 8.418 -1.5422 -0.3840 1.3387 22171TIP3 OH228021 3.774 6.896 0.185 0.7813 0.0259 -0.6555 22171TIP3 H128022 3.767 6.989 0.207 -0.5462 0.1218 -1.4083 22171TIP3 H228023 3.719 6.851 0.249 0.6991 -0.1472 -0.8444 22172TIP3 OH228024 5.353 11.027 10.164 0.3521 -0.0767 -0.6033 22172TIP3 H128025 5.434 11.053 10.121 1.1266 -2.6290 -0.8752 22172TIP3 H228026 5.348 10.933 10.150 -2.3885 -0.0873 -0.0820 22173TIP3 OH228027 2.914 7.721 7.558 -0.2986 -0.2324 -0.4931 22173TIP3 H128028 2.998 7.728 7.514 -1.2638 1.7328 -2.2110 22173TIP3 H228029 2.859 7.670 7.498 -0.7774 -0.1675 -0.1215 22174TIP3 OH228030 8.697 0.473 9.030 -0.7912 0.4566 -0.4482 22174TIP3 H128031 8.773 0.443 9.081 0.1691 0.1451 -1.9907 22174TIP3 H228032 8.707 0.569 9.028 0.8857 0.3016 -2.5191 22175TIP3 OH228033 8.162 0.305 3.128 0.8665 -0.4785 0.0550 22175TIP3 H128034 8.119 0.221 3.145 -0.2504 0.0339 -0.1911 22175TIP3 H228035 8.247 0.281 3.091 0.5848 -1.4989 0.0311 22176TIP3 OH228036 11.044 9.286 0.503 -0.2742 0.6389 -0.1178 22176TIP3 H128037 10.968 9.334 0.470 -0.2508 -0.2581 -1.5593 22176TIP3 H228038 11.109 9.293 0.433 0.5916 0.4760 0.6488 22177TIP3 OH228039 6.963 9.279 8.284 0.0095 0.8134 0.3241 22177TIP3 H128040 6.928 9.191 8.266 -0.4745 1.5602 -3.1649 22177TIP3 H228041 6.951 9.291 8.378 1.7465 -3.4879 1.2869 22178TIP3 OH228042 0.947 10.423 0.733 -0.3564 -0.6147 0.5310 22178TIP3 H128043 1.025 10.460 0.775 -1.0621 0.9811 0.5004 22178TIP3 H228044 0.952 10.454 0.643 -1.3080 -0.0328 0.6731 22179TIP3 OH228045 6.134 2.285 3.525 0.2675 0.0992 -0.7071 22179TIP3 H128046 6.214 2.336 3.513 -0.4169 1.2928 -0.3348 22179TIP3 H228047 6.110 2.258 3.436 1.6649 -1.2283 -0.7162 22180TIP3 OH228048 11.069 8.035 0.229 -0.2224 -0.9867 0.1102 22180TIP3 H128049 10.978 8.066 0.226 -0.2884 -1.2332 -0.5066 22180TIP3 H228050 11.107 8.064 0.146 1.2215 1.9902 1.6650 22181TIP3 OH228051 11.239 7.961 0.463 0.2055 0.3512 -0.1389 22181TIP3 H128052 11.168 7.966 0.528 -0.6860 1.7410 -1.1657 22181TIP3 H228053 11.313 7.923 0.511 -0.9867 -0.4343 1.1664 22182TIP3 OH228054 2.607 1.837 9.842 -0.2665 0.0890 -0.0309 22182TIP3 H128055 2.696 1.821 9.812 -0.8478 -0.3583 -1.6170 22182TIP3 H228056 2.556 1.849 9.762 -1.7333 -0.2102 0.8128 22183TIP3 OH228057 7.533 7.706 0.061 -0.0604 0.3971 -0.0802 22183TIP3 H128058 7.468 7.636 0.067 0.5193 -0.1246 0.1998 22183TIP3 H228059 7.609 7.665 0.021 -0.0212 1.1003 -0.7669 22184TIP3 OH228060 10.542 2.179 8.815 -0.1383 0.1686 0.4003 22184TIP3 H128061 10.508 2.214 8.897 -0.0324 -0.2215 0.6170 22184TIP3 H228062 10.594 2.250 8.778 -1.8345 1.0767 -0.3530 22185TIP3 OH228063 5.324 10.755 7.775 0.0233 -0.0321 -0.3495 22185TIP3 H128064 5.273 10.762 7.694 0.7603 -1.5615 -0.9918 22185TIP3 H228065 5.414 10.742 7.745 0.3060 -0.5996 0.7064 22186TIP3 OH228066 3.756 7.626 8.062 0.3762 -0.1366 -0.0062 22186TIP3 H128067 3.768 7.665 8.149 -2.9601 0.9435 0.0968 22186TIP3 H228068 3.824 7.666 8.009 2.1251 -0.3671 1.9013 22187TIP3 OH228069 10.986 4.462 0.689 0.1935 -0.0764 -0.0825 22187TIP3 H128070 10.997 4.538 0.632 -1.2471 0.4407 0.2923 22187TIP3 H228071 10.910 4.416 0.654 0.1835 -0.5681 0.5509 22188TIP3 OH228072 2.852 11.546 2.180 -0.1529 -0.2287 0.6253 22188TIP3 H128073 2.859 11.612 2.249 -0.3386 -0.0395 0.4642 22188TIP3 H228074 2.760 11.521 2.180 0.1521 -1.4480 1.5679 22189TIP3 OH228075 0.193 1.522 10.458 -0.7747 0.6770 0.0704 22189TIP3 H128076 0.154 1.438 10.435 1.1237 -0.3816 0.5348 22189TIP3 H228077 0.283 1.516 10.428 0.1066 1.5735 2.3215 22190TIP3 OH228078 5.391 8.243 1.726 0.1238 -0.4046 -0.2996 22190TIP3 H128079 5.427 8.156 1.712 0.9467 -0.1876 0.4320 22190TIP3 H228080 5.364 8.272 1.638 2.8831 -0.0715 -1.1499 22191TIP3 OH228081 2.376 7.133 8.707 0.5226 0.3153 0.0388 22191TIP3 H128082 2.362 7.201 8.774 -1.1860 -0.1288 0.1737 22191TIP3 H228083 2.379 7.051 8.756 2.5822 0.2194 -0.1248 22192TIP3 OH228084 7.494 8.050 0.814 0.4292 -0.5740 0.1825 22192TIP3 H128085 7.462 8.099 0.739 0.3073 -1.2708 -0.2291 22192TIP3 H228086 7.588 8.041 0.799 0.4533 -0.4587 0.2633 22193TIP3 OH228087 11.101 3.467 0.437 -0.0804 -0.1897 0.0967 22193TIP3 H128088 11.062 3.405 0.376 -0.1200 0.3059 -0.3895 22193TIP3 H228089 11.195 3.466 0.415 -0.1819 0.4486 -0.4006 22194TIP3 OH228090 7.325 6.400 9.516 0.4329 -0.3302 0.1007 22194TIP3 H128091 7.363 6.450 9.443 -0.2448 2.2472 1.3889 22194TIP3 H228092 7.245 6.363 9.479 0.6997 -0.0654 -0.7920 22195TIP3 OH228093 6.750 3.707 1.134 0.7185 -0.0808 0.9967 22195TIP3 H128094 6.716 3.755 1.058 0.9561 -0.6832 0.5020 22195TIP3 H228095 6.685 3.722 1.203 -0.0051 -0.3421 0.3822 22196TIP3 OH228096 6.235 3.289 2.045 -0.0247 -0.1843 -0.5632 22196TIP3 H128097 6.140 3.275 2.053 -0.0946 0.3814 -0.3302 22196TIP3 H228098 6.245 3.337 1.963 -0.1521 1.4775 0.3351 22197TIP3 OH228099 10.323 9.437 10.065 0.4534 -0.2063 -0.3691 22197TIP3 H128100 10.302 9.420 10.157 -1.0923 1.3493 -0.3937 22197TIP3 H228101 10.408 9.480 10.067 0.9837 -1.2301 0.2116 22198TIP3 OH228102 7.373 6.538 0.922 0.3290 0.3299 0.1746 22198TIP3 H128103 7.394 6.615 0.870 0.3419 0.8574 0.9388 22198TIP3 H228104 7.428 6.545 1.000 -1.7229 1.1215 1.6459 22199TIP3 OH228105 11.810 0.875 8.471 -0.3579 -0.6366 0.3055 22199TIP3 H128106 11.735 0.862 8.528 0.5412 0.2926 1.7731 22199TIP3 H228107 11.786 0.831 8.389 -1.6810 -2.0211 1.3785 22200TIP3 OH228108 9.024 9.542 10.279 -0.2691 -0.1555 -0.0357 22200TIP3 H128109 8.992 9.493 10.203 1.0076 -1.4670 0.2250 22200TIP3 H228110 9.113 9.509 10.293 0.2296 1.4664 0.8536 22201TIP3 OH228111 7.139 1.586 10.929 0.1079 -0.1997 0.7255 22201TIP3 H128112 7.135 1.535 11.009 2.6710 -2.9782 -0.7394 22201TIP3 H228113 7.208 1.651 10.945 -2.6044 2.6102 2.2872 22202TIP3 OH228114 8.811 11.886 10.893 0.1344 0.8713 0.4130 22202TIP3 H128115 8.791 11.815 10.954 0.4789 1.0601 0.7488 22202TIP3 H228116 8.730 11.900 10.845 0.2531 -0.2209 -0.1444 22203TIP3 OH228117 7.369 1.278 3.472 0.0593 0.2164 -0.3300 22203TIP3 H128118 7.384 1.188 3.444 -0.6088 0.1146 -0.3771 22203TIP3 H228119 7.354 1.327 3.391 -1.0005 0.0859 -0.2360 22204TIP3 OH228120 3.646 0.327 8.238 -0.2131 0.1079 -0.3945 22204TIP3 H128121 3.596 0.321 8.319 -1.5327 -0.1812 -1.2001 22204TIP3 H228122 3.730 0.365 8.264 -1.4944 2.3207 0.7309 22205TIP3 OH228123 5.897 6.729 9.134 0.2946 0.8306 -0.4991 22205TIP3 H128124 5.863 6.710 9.221 -2.0382 1.5007 -1.2001 22205TIP3 H228125 5.966 6.793 9.149 1.3308 -0.5497 0.9863 22206TIP3 OH228126 0.329 7.155 0.069 0.0479 0.2186 0.1055 22206TIP3 H128127 0.399 7.189 0.014 0.8060 0.1858 1.0181 22206TIP3 H228128 0.363 7.072 0.103 1.0711 1.7610 3.2623 22207TIP3 OH228129 3.078 3.624 7.807 -0.0891 0.0035 0.4647 22207TIP3 H128130 3.068 3.554 7.873 2.0783 -4.4478 -3.3062 22207TIP3 H228131 2.994 3.627 7.762 0.4174 -2.0774 -0.7738 22208TIP3 OH228132 5.292 6.704 1.932 -0.1724 -0.2908 0.0902 22208TIP3 H128133 5.265 6.661 1.851 0.7119 -0.2550 -0.2447 22208TIP3 H228134 5.329 6.634 1.985 -1.6035 -0.4844 0.8748 22209TIP3 OH228135 4.859 10.443 2.455 0.4450 -0.0631 -0.4010 22209TIP3 H128136 4.844 10.447 2.361 -0.2043 -1.0005 -0.3491 22209TIP3 H228137 4.924 10.373 2.466 0.7860 0.2819 -0.1738 22210TIP3 OH228138 8.962 5.692 0.486 -0.0059 -0.1291 0.2343 22210TIP3 H128139 8.923 5.688 0.399 2.2819 1.0391 -0.9386 22210TIP3 H228140 8.892 5.725 0.542 -1.5052 -0.8107 -1.1446 22211TIP3 OH228141 11.369 2.878 1.620 -0.2373 -0.4824 0.2399 22211TIP3 H128142 11.381 2.838 1.706 1.7955 -0.6476 -0.0733 22211TIP3 H228143 11.455 2.917 1.600 -1.0396 0.6427 -1.1685 22212TIP3 OH228144 11.723 6.667 1.752 0.1506 0.1787 0.4267 22212TIP3 H128145 11.679 6.603 1.696 -1.5549 2.4860 -1.0387 22212TIP3 H228146 11.781 6.614 1.807 1.7776 -2.3129 -3.2733 22213TIP3 OH228147 9.801 4.449 7.395 0.5055 0.1300 -0.1326 22213TIP3 H128148 9.710 4.467 7.372 0.9271 0.5579 -1.5451 22213TIP3 H228149 9.815 4.359 7.366 1.3467 1.0125 -2.7322 22214TIP3 OH228150 0.229 4.912 2.440 -0.3665 0.1823 -0.0008 22214TIP3 H128151 0.283 4.936 2.515 0.9814 -0.6710 -0.6622 22214TIP3 H228152 0.148 4.962 2.452 -0.4134 -0.3264 2.2802 22215TIP3 OH228153 9.998 1.555 10.304 0.4505 0.0778 0.2565 22215TIP3 H128154 9.911 1.549 10.344 0.7686 1.9444 1.3786 22215TIP3 H228155 9.989 1.626 10.239 1.3238 0.8966 1.0041 22216TIP3 OH228156 11.738 3.425 8.558 -0.1593 0.0666 -0.2849 22216TIP3 H128157 11.780 3.442 8.473 -2.2171 0.8250 -1.2312 22216TIP3 H228158 11.773 3.492 8.616 1.0681 -0.2871 -0.5764 22217TIP3 OH228159 3.238 0.455 3.165 -0.3154 -0.0976 0.2967 22217TIP3 H128160 3.246 0.484 3.074 -0.5180 0.3834 0.4318 22217TIP3 H228161 3.198 0.368 3.158 -1.9697 0.6461 -0.0082 22218TIP3 OH228162 6.772 1.885 9.467 0.1352 -0.0892 -0.0972 22218TIP3 H128163 6.775 1.907 9.560 0.3347 -0.3082 -0.0534 22218TIP3 H228164 6.683 1.910 9.440 1.0763 3.1690 -0.6280 22219TIP3 OH228165 3.028 7.798 1.315 0.8471 0.4694 0.7979 22219TIP3 H128166 3.073 7.720 1.285 0.8114 1.5734 -2.4712 22219TIP3 H228167 3.072 7.870 1.271 -0.1831 2.1756 2.4071 22220TIP3 OH228168 6.887 3.634 0.078 0.6124 -0.1715 -0.2223 22220TIP3 H128169 6.807 3.608 0.034 0.7234 -2.1366 0.6339 22220TIP3 H228170 6.866 3.717 0.121 -1.0244 -0.7383 0.1250 22221TIP3 OH228171 5.648 8.649 8.642 0.0594 0.2931 -0.0936 22221TIP3 H128172 5.618 8.722 8.588 -1.2887 1.3254 1.9587 22221TIP3 H228173 5.666 8.687 8.727 1.0458 -1.4806 0.5439 22222TIP3 OH228174 3.521 9.313 9.005 0.5709 -0.1631 -0.9281 22222TIP3 H128175 3.616 9.316 9.019 0.2958 0.0253 1.1419 22222TIP3 H228176 3.503 9.221 8.986 0.8780 -0.7998 1.4977 22223TIP3 OH228177 6.931 3.199 2.995 1.0361 0.2250 0.7346 22223TIP3 H128178 6.907 3.273 3.051 -2.3172 -0.8287 0.9473 22223TIP3 H228179 6.942 3.125 3.055 2.2017 0.0726 0.3534 22224TIP3 OH228180 10.651 1.570 3.777 0.7735 -0.2696 0.2277 22224TIP3 H128181 10.558 1.550 3.789 0.1295 0.3611 -2.7988 22224TIP3 H228182 10.693 1.484 3.773 0.2325 -0.5817 0.9797 22225TIP3 OH228183 5.494 2.117 2.011 0.1862 0.0457 0.5518 22225TIP3 H128184 5.412 2.078 2.043 0.2183 -1.5613 -1.1145 22225TIP3 H228185 5.480 2.126 1.916 1.2473 1.5742 0.5046 22226TIP3 OH228186 10.364 1.726 10.219 -0.3595 -0.0890 0.2700 22226TIP3 H128187 10.287 1.780 10.203 -0.6569 -0.4382 0.5259 22226TIP3 H228188 10.330 1.637 10.230 0.0079 -0.1417 1.0510 22227TIP3 OH228189 2.574 3.054 2.296 -0.0051 -0.2321 -0.6405 22227TIP3 H128190 2.506 2.997 2.331 0.1325 -1.0976 -1.7442 22227TIP3 H228191 2.574 3.130 2.354 -2.0093 -0.1384 -0.7058 22228TIP3 OH228192 10.298 7.570 9.608 -0.1422 0.2356 -0.1246 22228TIP3 H128193 10.236 7.518 9.556 -1.8553 0.4502 1.6220 22228TIP3 H228194 10.330 7.637 9.547 -2.6119 0.9077 -0.7808 22229TIP3 OH228195 6.243 11.471 3.331 -0.0509 -0.3312 -0.0066 22229TIP3 H128196 6.187 11.445 3.258 0.0322 0.5207 -0.3913 22229TIP3 H228197 6.314 11.407 3.332 1.1939 0.8788 -2.1351 22230TIP3 OH228198 10.364 3.668 9.968 0.1598 -0.1860 -0.1611 22230TIP3 H128199 10.371 3.665 10.064 0.2433 -1.9591 -0.2022 22230TIP3 H228200 10.306 3.742 9.951 -3.3832 -2.3641 1.4704 22231TIP3 OH228201 1.518 3.766 7.317 -0.4007 -0.5065 -0.2909 22231TIP3 H128202 1.458 3.698 7.284 0.9295 -2.0897 0.4586 22231TIP3 H228203 1.592 3.718 7.353 0.2884 1.3408 0.8904 22232TIP3 OH228204 1.230 4.662 1.232 -0.3916 0.8129 0.1584 22232TIP3 H128205 1.153 4.712 1.207 -2.0215 -0.3324 2.4950 22232TIP3 H228206 1.210 4.571 1.207 0.2406 0.5229 0.6589 22233TIP3 OH228207 2.172 10.257 0.973 0.0293 0.3321 -0.3613 22233TIP3 H128208 2.125 10.181 1.007 -1.4949 1.0291 -0.7926 22233TIP3 H228209 2.218 10.225 0.895 -0.7159 -0.1228 -0.6257 22234TIP3 OH228210 6.727 11.996 0.477 -0.2985 0.8767 0.2972 22234TIP3 H128211 6.655 12.007 0.539 0.1181 0.6957 0.8302 22234TIP3 H228212 6.806 12.005 0.530 0.0689 0.4915 -0.1652 22235TIP3 OH228213 8.904 8.480 2.391 -0.5384 0.4959 -0.2873 22235TIP3 H128214 8.951 8.502 2.471 1.8947 0.8404 -1.7090 22235TIP3 H228215 8.874 8.390 2.405 0.9754 0.0883 0.5421 22236TIP3 OH228216 10.737 6.385 10.435 0.3072 -0.9707 0.3505 22236TIP3 H128217 10.743 6.437 10.515 0.8344 -0.6749 0.1228 22236TIP3 H228218 10.792 6.432 10.371 0.8648 -1.8453 0.1690 22237TIP3 OH228219 7.614 2.616 2.859 -0.6803 -0.2835 -0.1529 22237TIP3 H128220 7.636 2.687 2.799 2.2601 -0.8407 0.1147 22237TIP3 H228221 7.609 2.538 2.803 -1.9657 -0.1955 -0.1826 22238TIP3 OH228222 11.013 11.569 3.714 -0.2644 0.3073 0.7548 22238TIP3 H128223 11.016 11.643 3.774 1.7796 1.1794 -0.3159 22238TIP3 H228224 10.964 11.602 3.639 -0.6395 0.0722 0.8964 22239TIP3 OH228225 1.542 3.941 9.560 -0.7206 -0.1794 -0.4719 22239TIP3 H128226 1.589 3.858 9.553 3.0156 1.3421 2.8502 22239TIP3 H228227 1.565 3.988 9.479 0.2289 -1.0095 -0.7149 22240TIP3 OH228228 3.242 5.599 0.959 -0.0243 0.6688 -0.0273 22240TIP3 H128229 3.276 5.526 0.907 0.1698 -0.0143 1.0268 22240TIP3 H228230 3.272 5.677 0.913 0.9419 0.0742 -0.4376 22241TIP3 OH228231 1.629 3.066 2.192 0.2789 0.3525 -0.7065 22241TIP3 H128232 1.712 3.023 2.209 -0.1083 0.0559 0.5504 22241TIP3 H228233 1.563 3.001 2.214 -0.3053 1.2557 0.2966 22242TIP3 OH228234 5.421 11.748 10.636 0.2907 0.1636 -0.6233 22242TIP3 H128235 5.384 11.707 10.558 3.6751 0.8630 -2.7831 22242TIP3 H228236 5.472 11.822 10.603 -0.7054 2.5145 2.6083 22243TIP3 OH228237 4.868 2.073 1.657 -0.7177 0.0954 -0.4157 22243TIP3 H128238 4.821 2.049 1.577 -0.3981 1.0950 -0.9121 22243TIP3 H228239 4.952 2.107 1.626 0.3085 -1.5111 0.4436 22244TIP3 OH228240 2.019 10.762 8.033 -0.3767 -0.1356 -0.2474 22244TIP3 H128241 2.105 10.764 7.991 -0.8505 1.7658 -1.2535 22244TIP3 H228242 1.977 10.843 8.005 -2.1751 -0.6005 0.9328 22245TIP3 OH228243 5.523 4.029 0.481 -0.2553 -0.5983 0.1542 22245TIP3 H128244 5.553 3.938 0.483 -0.6524 -0.7283 0.3037 22245TIP3 H228245 5.428 4.023 0.495 -0.2510 -0.1458 0.3812 22246TIP3 OH228246 6.019 4.514 2.721 -0.6307 -0.0584 -0.2791 22246TIP3 H128247 6.078 4.581 2.684 -0.7203 -0.7543 -1.7814 22246TIP3 H228248 6.062 4.486 2.801 0.6273 0.1185 -0.8581 22247TIP3 OH228249 5.684 1.367 9.615 -0.1111 -0.0416 -0.2369 22247TIP3 H128250 5.616 1.381 9.681 -0.5067 -2.5692 -0.0118 22247TIP3 H228251 5.677 1.275 9.593 0.6196 0.5166 -3.1857 22248TIP3 OH228252 9.072 8.548 9.799 0.1051 -0.0870 -0.3683 22248TIP3 H128253 9.140 8.578 9.739 1.3620 -1.6024 0.2215 22248TIP3 H228254 9.120 8.515 9.875 -1.3453 -0.3766 0.4656 22249TIP3 OH228255 9.256 0.108 8.381 -0.5735 -0.1043 -0.2900 22249TIP3 H128256 9.301 0.064 8.453 -0.7287 0.5393 0.2178 22249TIP3 H228257 9.164 0.109 8.408 -0.8059 -0.8243 -1.0108 22250TIP3 OH228258 2.114 6.266 8.885 -0.7899 -0.3262 0.7270 22250TIP3 H128259 2.142 6.240 8.797 -3.6311 -0.9084 -0.1316 22250TIP3 H228260 2.112 6.184 8.934 1.1285 0.0494 1.4869 22251TIP3 OH228261 2.385 5.364 2.414 -0.2450 0.0019 -0.4198 22251TIP3 H128262 2.458 5.304 2.428 -1.2655 -1.1197 0.2962 22251TIP3 H228263 2.392 5.427 2.486 1.5352 1.5487 -1.8473 22252TIP3 OH228264 1.620 1.463 0.964 -0.2075 0.0340 -0.2465 22252TIP3 H128265 1.590 1.383 1.008 -1.1653 0.2252 -0.5271 22252TIP3 H228266 1.669 1.432 0.888 -0.3187 -0.2931 -0.1861 22253TIP3 OH228267 12.076 9.981 0.689 0.5933 0.6826 0.4984 22253TIP3 H128268 12.138 9.971 0.762 1.8663 -0.0155 -0.6206 22253TIP3 H228269 12.096 9.907 0.631 -1.3763 0.4021 0.1231 22254TIP3 OH228270 0.039 2.965 10.948 0.3639 -0.2844 0.4138 22254TIP3 H128271 0.122 2.951 10.992 0.1680 -0.3993 0.7529 22254TIP3 H228272 0.062 2.989 10.859 0.7659 -0.0665 0.5767 22255TIP3 OH228273 8.029 12.122 9.367 0.2152 0.3093 -0.5118 22255TIP3 H128274 8.086 12.119 9.291 0.0693 -1.0471 -0.5851 22255TIP3 H228275 8.087 12.147 9.440 0.9347 -1.0405 -0.5832 22256TIP3 OH228276 0.148 10.583 10.188 0.3523 0.1188 -0.6785 22256TIP3 H128277 0.087 10.655 10.208 0.0575 -0.5279 0.8655 22256TIP3 H228278 0.215 10.589 10.256 -1.0776 -2.5982 1.1680 22257TIP3 OH228279 2.792 2.894 1.026 0.0992 0.3451 -0.1234 22257TIP3 H128280 2.807 2.937 0.942 0.9972 0.5612 0.1366 22257TIP3 H228281 2.878 2.860 1.052 0.1211 1.4266 1.3374 22258TIP3 OH228282 7.506 3.934 0.949 0.6790 -0.1108 -0.6545 22258TIP3 H128283 7.537 3.868 0.888 0.0777 -1.6380 0.6368 22258TIP3 H228284 7.512 4.016 0.900 2.4617 -0.9438 -1.9306 22259TIP3 OH228285 5.540 10.049 9.609 0.1466 0.1047 -0.0610 22259TIP3 H128286 5.623 10.074 9.569 0.1946 3.0912 1.6140 22259TIP3 H228287 5.558 9.965 9.652 2.5474 0.9979 0.8235 22260TIP3 OH228288 3.987 10.969 9.541 0.6322 -0.2735 -0.2745 22260TIP3 H128289 3.936 11.043 9.509 -0.4138 -0.0337 1.7682 22260TIP3 H228290 3.927 10.895 9.539 1.1222 -0.6696 -0.6157 22261TIP3 OH228291 6.858 7.684 1.871 -0.2234 0.1894 0.5418 22261TIP3 H128292 6.862 7.639 1.956 -0.7678 0.1315 0.5374 22261TIP3 H228293 6.766 7.706 1.860 0.0823 1.6474 0.7223 22262TIP3 OH228294 5.554 6.616 0.965 0.2602 -0.4472 0.2915 22262TIP3 H128295 5.516 6.529 0.979 0.0222 -0.4948 -0.6071 22262TIP3 H228296 5.494 6.660 0.906 0.9250 -0.0496 -0.1103 22263TIP3 OH228297 3.549 7.636 2.612 -0.0016 0.2899 0.1342 22263TIP3 H128298 3.480 7.647 2.546 -1.0109 -0.4862 1.0189 22263TIP3 H228299 3.563 7.542 2.618 0.5138 0.3880 0.6005 22264TIP3 OH228300 3.376 0.688 2.008 -0.0241 -0.4092 0.2958 22264TIP3 H128301 3.440 0.628 1.970 1.2551 1.4754 -0.6491 22264TIP3 H228302 3.353 0.648 2.092 0.8016 -2.1787 -0.2744 22265TIP3 OH228303 6.435 9.408 8.683 0.0412 -0.4922 -0.1011 22265TIP3 H128304 6.366 9.345 8.662 0.5760 -0.7152 -1.2808 22265TIP3 H228305 6.490 9.362 8.746 1.4556 -2.0061 -2.2809 22266TIP3 OH228306 8.572 6.682 0.643 -0.0933 -0.9565 0.0283 22266TIP3 H128307 8.486 6.641 0.632 -0.9723 0.9441 -0.5986 22266TIP3 H228308 8.614 6.673 0.558 -0.6383 0.1380 -0.3777 22267TIP3 OH228309 2.242 11.723 0.849 0.2448 -0.2293 -0.3007 22267TIP3 H128310 2.148 11.721 0.867 0.0874 -1.6371 -1.1598 22267TIP3 H228311 2.248 11.733 0.754 0.9381 -1.3006 -0.3861 22268TIP3 OH228312 11.891 2.923 9.112 0.0900 0.4146 0.0115 22268TIP3 H128313 11.817 2.890 9.062 0.9376 0.1468 -1.0967 22268TIP3 H228314 11.951 2.850 9.118 0.1282 0.5255 1.2125 22269TIP3 OH228315 10.082 5.206 8.172 0.2545 0.7078 0.4682 22269TIP3 H128316 10.041 5.135 8.221 0.5647 2.6077 3.7321 22269TIP3 H228317 10.174 5.202 8.194 0.5409 1.2084 -0.5514 22270TIP3 OH228318 9.589 5.005 0.016 -0.2491 -0.5233 -0.3806 22270TIP3 H128319 9.616 4.927 11.036 -0.1024 -0.5978 -0.1794 22270TIP3 H228320 9.626 4.993 0.104 -0.3988 -0.3245 -0.2903 22271TIP3 OH228321 11.354 3.270 1.365 0.1351 -0.1616 0.1169 22271TIP3 H128322 11.358 3.197 1.426 -3.2187 0.4929 1.3018 22271TIP3 H228323 11.342 3.228 1.279 2.6839 -1.0143 0.0881 22272TIP3 OH228324 4.675 5.431 9.559 -0.8663 0.2060 0.5198 22272TIP3 H128325 4.653 5.382 9.638 0.5866 -1.7496 -0.2084 22272TIP3 H228326 4.648 5.374 9.487 -1.9042 1.8351 -0.4428 22273TIP3 OH228327 0.820 4.231 8.745 0.3365 -0.1077 0.7022 22273TIP3 H128328 0.793 4.308 8.797 1.5321 0.1188 1.0093 22273TIP3 H228329 0.914 4.224 8.760 0.5050 -0.7331 -0.5492 22274TIP3 OH228330 0.014 6.368 6.531 -0.4845 0.4858 -0.4271 22274TIP3 H128331 0.053 6.314 6.600 1.0898 1.4916 -0.4841 22274TIP3 H228332 0.077 6.438 6.518 -2.1292 1.9346 -0.8741 22275TIP3 OH228333 6.685 11.674 2.868 0.3040 0.2836 0.0611 22275TIP3 H128334 6.655 11.762 2.894 -1.4363 -0.5765 1.1824 22275TIP3 H228335 6.732 11.641 2.945 2.1759 0.7134 -0.8512 22276TIP3 OH228336 2.118 8.319 1.720 -0.3414 -0.6616 -0.7405 22276TIP3 H128337 2.179 8.261 1.674 1.5454 -1.0584 2.0226 22276TIP3 H228338 2.062 8.260 1.770 -0.1653 -0.1844 0.0313 22277TIP3 OH228339 7.225 3.104 2.251 0.0441 0.3816 -0.1494 22277TIP3 H128340 7.161 3.127 2.183 0.3544 -0.8972 -0.9037 22277TIP3 H228341 7.289 3.175 2.248 1.4060 -0.8487 -2.9531 22278TIP3 OH228342 4.513 4.407 2.098 -0.3377 -0.0212 0.3497 22278TIP3 H128343 4.496 4.479 2.160 3.4190 0.1141 1.4685 22278TIP3 H228344 4.570 4.446 2.032 0.6344 -1.6381 0.1976 22279TIP3 OH228345 9.164 9.265 10.005 0.1212 0.0370 -0.1030 22279TIP3 H128346 9.075 9.300 10.006 0.5150 1.0586 0.3157 22279TIP3 H228347 9.215 9.329 9.956 0.5848 -0.6690 -0.5599 22280TIP3 OH228348 4.067 2.077 10.148 0.3268 -0.1481 -0.0989 22280TIP3 H128349 4.017 2.001 10.119 1.3543 -1.0969 0.5038 22280TIP3 H228350 4.048 2.085 10.241 0.3814 0.2063 -0.1165 22281TIP3 OH228351 1.801 6.861 1.846 0.9424 -0.4293 -0.6958 22281TIP3 H128352 1.778 6.952 1.827 -1.9171 -1.2876 -1.7903 22281TIP3 H228353 1.736 6.833 1.911 -0.4287 -2.6076 -2.8619 22282TIP3 OH228354 6.556 4.879 2.793 0.1616 -0.0654 0.1022 22282TIP3 H128355 6.529 4.964 2.828 1.6190 -0.1307 1.5678 22282TIP3 H228356 6.638 4.860 2.839 -0.1271 -2.2740 -0.1702 22283TIP3 OH228357 3.803 1.645 9.346 0.0892 -1.3080 0.0563 22283TIP3 H128358 3.878 1.661 9.290 -0.5281 -1.2209 -0.7649 22283TIP3 H228359 3.822 1.562 9.389 1.5413 -0.3427 1.3780 22284TIP3 OH228360 11.289 1.271 1.754 -0.2997 -0.3473 -0.1818 22284TIP3 H128361 11.300 1.224 1.671 -2.8360 0.8356 -1.3019 22284TIP3 H228362 11.249 1.354 1.730 -1.8815 -0.2763 2.2827 22285TIP3 OH228363 9.946 6.390 1.580 0.3679 0.0677 0.4023 22285TIP3 H128364 9.935 6.388 1.675 0.5735 -0.8894 0.4162 22285TIP3 H228365 10.037 6.363 1.566 0.1005 -0.5925 -0.0983 22286TIP3 OH228366 6.083 9.762 8.475 0.0633 0.1824 -0.2820 22286TIP3 H128367 6.094 9.815 8.397 -3.1433 0.0239 -0.9637 22286TIP3 H228368 6.121 9.677 8.452 2.0156 1.0336 -0.4333 22287TIP3 OH228369 8.910 1.890 10.893 0.6234 -0.2352 -0.3943 22287TIP3 H128370 8.910 1.816 10.954 -2.5598 1.8682 2.4947 22287TIP3 H228371 8.990 1.938 10.914 2.1122 -2.0756 -1.4947 22288TIP3 OH228372 6.968 11.816 4.082 -0.4771 0.3549 0.4016 22288TIP3 H128373 7.036 11.816 4.015 -2.5890 1.4424 -1.9008 22288TIP3 H228374 6.968 11.905 4.116 -1.4530 0.6835 -0.4208 22289TIP3 OH228375 5.643 2.229 3.893 0.0196 -0.5239 -0.1928 22289TIP3 H128376 5.636 2.323 3.877 -0.3145 -0.8349 -2.0211 22289TIP3 H228377 5.687 2.194 3.816 -1.2005 -2.0564 -0.2581 22290TIP3 OH228378 1.649 11.478 8.343 0.3414 -0.0073 -0.6133 22290TIP3 H128379 1.735 11.514 8.321 0.7337 -0.9822 -0.7368 22290TIP3 H228380 1.594 11.497 8.267 0.7802 -0.4191 -1.0365 22291TIP3 OH228381 8.147 11.053 2.256 -1.2952 0.3597 -0.1164 22291TIP3 H128382 8.180 11.123 2.201 -0.3551 -0.2300 -0.3338 22291TIP3 H228383 8.126 11.095 2.340 1.1371 0.6061 0.4329 22292TIP3 OH228384 4.282 6.887 8.494 0.1882 -0.8402 -0.3314 22292TIP3 H128385 4.327 6.870 8.411 -0.8381 -0.7800 -0.9280 22292TIP3 H228386 4.316 6.971 8.524 0.6493 -0.9172 -0.6354 22293TIP3 OH228387 11.457 3.706 1.876 0.7590 0.0824 -0.0189 22293TIP3 H128388 11.406 3.754 1.811 -0.6048 1.6744 2.0829 22293TIP3 H228389 11.520 3.771 1.909 -1.4376 0.7796 3.2295 22294TIP3 OH228390 7.835 1.985 1.205 0.1976 0.5710 -0.2823 22294TIP3 H128391 7.784 1.994 1.126 -0.2436 0.3498 -0.0258 22294TIP3 H228392 7.828 1.892 1.228 -2.8474 1.2071 2.0903 22295TIP3 OH228393 5.507 2.391 8.333 -0.0516 -0.3768 -0.0924 22295TIP3 H128394 5.593 2.432 8.326 -0.6851 0.7877 -1.7305 22295TIP3 H228395 5.452 2.457 8.375 -0.2329 -1.0128 0.6981 22296TIP3 OH228396 2.133 10.961 2.770 -0.6970 -0.5251 0.1843 22296TIP3 H128397 2.050 11.008 2.765 -0.5699 -0.4272 -1.8676 22296TIP3 H228398 2.200 11.028 2.763 -0.4714 -0.7195 0.4806 22297TIP3 OH228399 9.099 9.642 0.983 -0.5565 0.4324 -0.1562 22297TIP3 H128400 9.054 9.721 1.011 -1.7134 0.3787 -1.7668 22297TIP3 H228401 9.144 9.667 0.902 -0.0826 -0.2983 -0.1277 22298TIP3 OH228402 1.083 2.237 1.283 0.2231 0.2293 0.0931 22298TIP3 H128403 1.140 2.268 1.212 0.4387 2.1441 1.0132 22298TIP3 H228404 1.144 2.217 1.355 -0.0440 -0.9304 -0.0003 22299TIP3 OH228405 2.604 0.719 10.584 -0.3402 -0.5691 -0.3620 22299TIP3 H128406 2.688 0.673 10.580 1.6097 2.7284 -1.8608 22299TIP3 H228407 2.569 0.712 10.495 -0.3657 0.1460 -0.4171 22300TIP3 OH228408 1.144 7.350 9.856 -0.1238 0.0699 -0.7493 22300TIP3 H128409 1.207 7.419 9.836 -0.7353 0.8347 -0.1030 22300TIP3 H228410 1.065 7.397 9.882 0.3557 -0.7818 2.7304 22301TIP3 OH228411 1.765 7.142 0.905 0.1848 0.6692 0.2422 22301TIP3 H128412 1.697 7.162 0.970 -1.7307 -2.2039 -0.6590 22301TIP3 H228413 1.819 7.075 0.947 -0.8806 -0.9817 -0.8871 22302TIP3 OH228414 7.591 5.350 0.618 -0.8880 0.8103 -0.0957 22302TIP3 H128415 7.568 5.392 0.700 -1.4850 0.3531 -0.0221 22302TIP3 H228416 7.646 5.414 0.572 -2.6825 2.1498 -0.4822 22303TIP3 OH228417 12.125 6.056 8.967 -0.4389 0.7800 0.3228 22303TIP3 H128418 0.037 6.109 8.963 0.4448 -0.4302 1.1617 22303TIP3 H228419 12.088 6.074 9.053 -1.4430 1.8169 -0.3035 22304TIP3 OH228420 8.949 3.323 9.566 1.1024 0.3861 0.0018 22304TIP3 H128421 8.909 3.330 9.479 -0.1284 2.8050 0.6952 22304TIP3 H228422 9.041 3.342 9.551 1.0655 -0.0802 -0.8895 22305TIP3 OH228423 2.403 11.684 9.413 -0.5646 0.1720 -0.1104 22305TIP3 H128424 2.396 11.774 9.442 -0.3264 -0.4122 1.9139 22305TIP3 H228425 2.316 11.647 9.426 -0.4737 -0.0818 -0.1989 22306TIP3 OH228426 0.049 4.512 10.047 0.0180 -0.3701 -0.0790 22306TIP3 H128427 12.131 4.475 10.028 -0.0613 -1.6567 2.3519 22306TIP3 H228428 0.049 4.523 10.142 2.2420 0.4191 -0.1254 22307TIP3 OH228429 4.551 6.900 8.843 0.3131 0.6735 0.0807 22307TIP3 H128430 4.600 6.965 8.793 -0.5484 0.1910 -1.4275 22307TIP3 H228431 4.459 6.920 8.825 0.0130 -0.2317 0.5463 22308TIP3 OH228432 0.547 5.314 10.422 -0.5888 -0.3554 0.2743 22308TIP3 H128433 0.492 5.246 10.462 -2.9043 0.6554 -0.9654 22308TIP3 H228434 0.496 5.394 10.433 0.6655 0.6582 -0.9882 22309TIP3 OH228435 9.994 7.387 9.181 0.2611 0.8829 -0.3276 22309TIP3 H128436 9.944 7.315 9.145 -0.1719 1.8562 -1.7701 22309TIP3 H228437 10.064 7.402 9.117 1.7338 0.2962 1.0767 22310TIP3 OH228438 4.947 10.260 8.340 0.2086 -0.1379 -0.6167 22310TIP3 H128439 4.925 10.342 8.296 1.3022 -1.7525 -4.5071 22310TIP3 H228440 5.031 10.278 8.383 -0.8725 1.4692 0.9757 22311TIP3 OH228441 5.960 1.856 8.837 -0.6598 -0.4715 0.3321 22311TIP3 H128442 5.924 1.807 8.763 1.0098 -0.7391 -0.3249 22311TIP3 H228443 5.944 1.948 8.814 -1.7125 -0.5945 0.4912 22312TIP3 OH228444 0.079 5.304 6.995 -0.3131 0.0280 0.5273 22312TIP3 H128445 12.158 5.288 6.962 -0.5667 1.8940 0.1875 22312TIP3 H228446 0.122 5.219 6.989 -1.4049 -0.4458 -1.3791 22313TIP3 OH228447 9.754 9.422 7.772 0.0927 0.2506 0.1745 22313TIP3 H128448 9.783 9.342 7.815 -1.2618 -0.1334 0.4273 22313TIP3 H228449 9.741 9.485 7.843 -0.5006 0.1514 0.1564 22314TIP3 OH228450 6.411 6.967 0.664 -0.2290 -0.7364 0.3709 22314TIP3 H128451 6.317 6.956 0.648 -0.0096 -0.1219 -1.6216 22314TIP3 H228452 6.448 6.880 0.652 -0.2391 -0.5206 -1.6468 22315TIP3 OH228453 4.434 0.857 2.481 -0.3784 -0.3991 0.1387 22315TIP3 H128454 4.344 0.866 2.514 -0.7450 1.4442 -1.2276 22315TIP3 H228455 4.437 0.769 2.443 -1.0987 -1.0745 1.5506 22316TIP3 OH228456 2.515 1.296 1.963 -0.3555 -0.8890 -0.2362 22316TIP3 H128457 2.431 1.253 1.944 -1.2302 0.2365 0.8788 22316TIP3 H228458 2.521 1.296 2.058 -0.6091 1.7096 -0.1402 22317TIP3 OH228459 1.475 3.895 3.410 0.2990 -0.1139 -0.3695 22317TIP3 H128460 1.550 3.863 3.360 0.9844 -0.5200 0.8890 22317TIP3 H228461 1.501 3.885 3.502 -1.2294 -0.0944 0.0883 22318TIP3 OH228462 8.620 5.678 8.428 0.0520 0.1965 -0.1443 22318TIP3 H128463 8.568 5.758 8.428 1.1538 1.1999 4.4101 22318TIP3 H228464 8.556 5.607 8.430 -0.9649 1.0427 -1.1614 22319TIP3 OH228465 3.976 4.456 1.220 0.7200 0.2303 -0.0717 22319TIP3 H128466 3.897 4.416 1.256 0.9587 0.7061 1.0076 22319TIP3 H228467 3.996 4.529 1.279 1.4046 0.7295 -0.8939 22320TIP3 OH228468 1.020 1.170 0.531 -0.0553 0.3444 -0.4079 22320TIP3 H128469 0.972 1.252 0.542 0.6912 0.6989 0.3406 22320TIP3 H228470 0.976 1.126 0.457 -1.1745 0.8883 -0.0932 22321TIP3 OH228471 9.349 8.507 2.910 -0.5410 -0.5344 -0.2636 22321TIP3 H128472 9.318 8.427 2.868 1.2928 -1.0188 -0.7815 22321TIP3 H228473 9.439 8.488 2.934 -0.2623 1.1720 0.1776 22322TIP3 OH228474 5.213 1.839 0.931 0.3514 -0.3019 -0.5769 22322TIP3 H128475 5.219 1.931 0.957 0.5891 -0.6370 0.6132 22322TIP3 H228476 5.303 1.807 0.937 0.1132 -0.8639 -0.0090 22323TIP3 OH228477 7.027 7.213 9.488 0.5952 -0.3849 1.0540 22323TIP3 H128478 7.044 7.290 9.433 1.5723 -0.4648 1.2311 22323TIP3 H228479 6.977 7.154 9.432 0.5297 0.0476 0.6516 22324TIP3 OH228480 5.805 10.938 10.946 -0.2726 0.4047 -0.2041 22324TIP3 H128481 5.849 11.013 10.908 1.1367 0.1248 0.7972 22324TIP3 H228482 5.864 10.864 10.928 -1.0517 -0.2487 -0.1233 22325TIP3 OH228483 7.835 9.854 7.578 -0.4526 0.7831 0.1943 22325TIP3 H128484 7.816 9.924 7.517 -0.6080 -1.4217 -2.5063 22325TIP3 H228485 7.805 9.774 7.534 1.5740 -1.2413 2.1465 22326TIP3 OH228486 6.938 5.439 9.324 -0.4806 0.1290 -0.0933 22326TIP3 H128487 7.015 5.422 9.270 -0.0522 1.2105 0.1483 22326TIP3 H228488 6.972 5.446 9.413 -1.1016 -1.0313 0.2530 22327TIP3 OH228489 9.329 11.446 8.809 -1.0366 -0.3411 0.3831 22327TIP3 H128490 9.264 11.377 8.798 0.5002 -1.6441 -0.9687 22327TIP3 H228491 9.377 11.422 8.888 -0.2682 -1.0340 -0.2882 22328TIP3 OH228492 5.707 3.778 3.609 -0.2085 0.0325 0.0863 22328TIP3 H128493 5.778 3.767 3.546 -0.7981 1.1084 -0.8197 22328TIP3 H228494 5.724 3.863 3.650 -1.2595 0.5998 -0.5890 22329TIP3 OH228495 0.708 7.694 3.061 0.7431 -0.2908 0.5495 22329TIP3 H128496 0.635 7.732 3.011 -0.6102 -2.4239 0.7312 22329TIP3 H228497 0.780 7.691 2.998 0.0851 0.1244 -0.2609 22330TIP3 OH228498 4.364 6.341 0.586 -0.4765 0.2438 -0.5463 22330TIP3 H128499 4.408 6.392 0.518 0.3393 0.3509 0.0452 22330TIP3 H228500 4.413 6.259 0.590 -0.2493 0.4084 0.1981 22331TIP3 OH228501 8.114 4.397 9.460 0.3098 -0.2687 -0.0071 22331TIP3 H128502 8.124 4.302 9.446 0.6901 -0.3652 0.8636 22331TIP3 H228503 8.034 4.406 9.511 0.8472 -0.2164 0.8436 22332TIP3 OH228504 3.025 1.006 3.022 -0.0682 -0.7957 -0.2531 22332TIP3 H128505 3.021 1.065 2.947 -0.0581 0.2654 0.5698 22332TIP3 H228506 2.943 1.022 3.069 -0.4352 -2.0146 -0.4285 22333TIP3 OH228507 4.683 6.421 7.508 -0.1408 -0.1792 -0.4313 22333TIP3 H128508 4.725 6.459 7.430 1.0450 -2.0782 -0.7990 22333TIP3 H228509 4.593 6.404 7.481 0.4977 -1.7188 -1.8186 22334TIP3 OH228510 5.863 4.130 3.420 0.4583 0.2627 0.4860 22334TIP3 H128511 5.905 4.107 3.337 0.3872 0.8383 0.2792 22334TIP3 H228512 5.776 4.089 3.415 0.8961 -0.7220 0.8091 22335TIP3 OH228513 4.856 9.165 7.519 -0.5346 0.4755 0.4653 22335TIP3 H128514 4.865 9.201 7.431 1.9116 -0.2085 0.3483 22335TIP3 H228515 4.811 9.082 7.507 -0.7507 0.6613 -0.0518 22336TIP3 OH228516 1.781 9.518 10.057 -0.0809 0.1670 0.6182 22336TIP3 H128517 1.842 9.459 10.012 -0.8969 0.2447 -0.6283 22336TIP3 H228518 1.811 9.605 10.033 -1.3503 0.1977 -0.9634 22337TIP3 OH228519 0.745 9.085 1.964 -0.5027 0.4116 -0.0116 22337TIP3 H128520 0.796 9.049 1.892 0.1413 0.5126 0.3855 22337TIP3 H228521 0.708 9.166 1.930 -1.0482 -0.0618 -0.5541 22338TIP3 OH228522 3.502 9.726 8.632 0.3324 -0.3314 -0.0401 22338TIP3 H128523 3.482 9.648 8.684 -0.1414 -0.9933 -1.1650 22338TIP3 H228524 3.435 9.726 8.564 -0.7097 2.0208 0.9014 22339TIP3 OH228525 4.937 3.165 1.308 0.2769 -0.2064 0.3956 22339TIP3 H128526 4.895 3.204 1.384 -0.0324 0.1156 0.0646 22339TIP3 H228527 4.907 3.218 1.234 0.6871 -0.4249 0.0663 22340TIP3 OH228528 3.154 8.547 7.193 0.1965 0.1965 -1.1110 22340TIP3 H128529 3.213 8.622 7.202 2.5039 -1.4724 -1.5220 22340TIP3 H228530 3.106 8.563 7.112 1.0711 0.9348 -1.4894 22341TIP3 OH228531 5.596 10.455 8.813 0.4266 0.2779 0.2620 22341TIP3 H128532 5.559 10.533 8.772 0.3171 0.2093 0.2300 22341TIP3 H228533 5.690 10.462 8.797 0.5747 1.0096 1.2602 22342TIP3 OH228534 3.666 4.085 2.949 0.9163 -0.8687 -0.1383 22342TIP3 H128535 3.624 4.041 3.023 -0.5058 0.5264 -0.0766 22342TIP3 H228536 3.745 4.124 2.986 0.3034 -0.3229 0.6295 22343TIP3 OH228537 5.420 4.176 2.688 -0.0376 -1.0073 0.0898 22343TIP3 H128538 5.453 4.207 2.604 -0.5003 -1.2726 -0.1941 22343TIP3 H228539 5.489 4.197 2.751 -0.1231 0.1087 -0.1804 22344TIP3 OH228540 3.390 8.375 3.014 -0.2111 0.0387 0.1971 22344TIP3 H128541 3.445 8.302 2.983 -1.1415 -0.2918 -0.7248 22344TIP3 H228542 3.327 8.389 2.943 0.7341 2.5965 -0.2302 22345TIP3 OH228543 7.779 4.365 10.628 -0.2701 0.2984 0.1233 22345TIP3 H128544 7.734 4.440 10.589 2.4964 1.1579 -1.7050 22345TIP3 H228545 7.834 4.330 10.558 3.0970 0.3400 2.4581 22346TIP3 OH228546 2.793 12.142 2.332 -0.4859 -0.3263 -0.4264 22346TIP3 H128547 2.703 12.119 2.354 0.0894 -1.6471 0.6652 22346TIP3 H228548 2.785 0.028 2.254 -2.3981 1.8652 1.1631 22347TIP3 OH228549 9.558 3.682 2.598 0.0313 0.0881 -0.3149 22347TIP3 H128550 9.652 3.701 2.606 -0.0653 0.4963 -0.1057 22347TIP3 H228551 9.553 3.586 2.605 0.4993 -0.0020 -1.0874 22348TIP3 OH228552 5.345 0.312 10.053 0.3959 -0.0000 -0.4484 22348TIP3 H128553 5.362 0.352 10.139 1.0433 0.4635 -0.7839 22348TIP3 H228554 5.314 0.224 10.074 -1.9019 0.9117 0.3413 22349TIP3 OH228555 3.661 3.057 2.762 0.1901 -0.1079 -0.0510 22349TIP3 H128556 3.715 2.980 2.745 -0.7166 -0.5603 -1.0304 22349TIP3 H228557 3.639 3.051 2.855 -0.3663 -1.3716 -0.2494 22350TIP3 OH228558 1.259 6.796 9.328 0.0975 -0.1100 0.3306 22350TIP3 H128559 1.351 6.774 9.341 0.3800 1.6648 1.7537 22350TIP3 H228560 1.260 6.862 9.258 0.3182 2.2563 2.4409 22351TIP3 OH228561 5.608 7.856 9.868 0.6718 0.2345 -0.4634 22351TIP3 H128562 5.548 7.817 9.932 1.2138 2.1041 1.2957 22351TIP3 H228563 5.695 7.843 9.906 1.0996 0.4485 -1.3520 22352TIP3 OH228564 0.438 2.256 1.018 -0.2986 -0.0299 -0.2692 22352TIP3 H128565 0.488 2.244 0.938 1.1239 -1.1196 0.7332 22352TIP3 H228566 0.389 2.175 1.029 -1.1394 0.4409 -0.4493 22353TIP3 OH228567 8.379 6.299 8.250 -0.8745 0.1595 0.3344 22353TIP3 H128568 8.460 6.293 8.200 -0.2043 -1.8529 1.5626 22353TIP3 H228569 8.339 6.381 8.221 2.5346 2.2971 1.1243 22354TIP3 OH228570 0.233 11.800 7.741 0.5057 0.7185 -0.1215 22354TIP3 H128571 0.258 11.891 7.725 -0.7880 0.8328 -1.7529 22354TIP3 H228572 0.242 11.758 7.656 0.0522 -0.4299 0.3853 22355TIP3 OH228573 7.403 6.469 6.177 -0.0549 0.0037 0.5170 22355TIP3 H128574 7.438 6.495 6.092 0.2147 1.8022 1.1165 22355TIP3 H228575 7.331 6.410 6.157 -0.5793 1.0947 -1.0270 22356TIP3 OH228576 4.149 0.225 0.761 -0.1141 0.4731 0.1144 22356TIP3 H128577 4.174 0.166 0.690 1.7737 2.0791 -0.6421 22356TIP3 H228578 4.193 0.191 0.838 3.0908 2.1390 -0.8097 22357TIP3 OH228579 1.416 4.989 8.584 0.2290 0.0365 -0.3979 22357TIP3 H128580 1.500 4.948 8.606 -0.1471 -0.3876 0.2746 22357TIP3 H228581 1.417 5.072 8.631 -0.0758 -0.3431 0.2901 22358TIP3 OH228582 2.830 10.429 1.358 -0.0979 -0.1970 -0.1787 22358TIP3 H128583 2.850 10.453 1.268 1.2388 0.6464 0.3089 22358TIP3 H228584 2.880 10.491 1.411 -0.8338 -0.6926 1.1490 22359TIP3 OH228585 7.327 11.499 9.335 -0.1142 -0.2501 -0.2096 22359TIP3 H128586 7.343 11.456 9.251 -1.3900 -2.2989 0.5259 22359TIP3 H228587 7.292 11.584 9.312 4.2304 1.4131 -1.7697 22360TIP3 OH228588 0.693 0.350 8.204 -0.6378 -0.2085 -0.1288 22360TIP3 H128589 0.733 0.286 8.146 -0.0700 -0.7522 0.8395 22360TIP3 H228590 0.730 0.331 8.290 -1.4611 0.5781 0.4167 22361TIP3 OH228591 7.152 10.741 7.549 -0.1957 0.0258 -0.8823 22361TIP3 H128592 7.214 10.698 7.490 -0.5309 -2.5376 0.4821 22361TIP3 H228593 7.083 10.773 7.492 -0.8419 -2.9301 -1.9705 22362TIP3 OH228594 3.592 1.208 7.937 -0.4829 -0.3194 -0.0799 22362TIP3 H128595 3.540 1.226 7.858 1.5481 -0.1021 -1.4569 22362TIP3 H228596 3.592 1.113 7.945 -0.0679 -0.3950 -0.8426 22363TIP3 OH228597 9.010 11.916 8.640 0.3646 0.6049 -0.0999 22363TIP3 H128598 9.040 11.895 8.551 1.4265 0.6546 0.2392 22363TIP3 H228599 8.917 11.936 8.629 0.1052 -0.9094 -0.9687 22364TIP3 OH228600 7.297 2.888 3.393 0.4460 -0.2504 0.3697 22364TIP3 H128601 7.277 2.973 3.352 -0.2027 -0.4576 0.2619 22364TIP3 H228602 7.324 2.833 3.320 -1.0031 -0.7110 0.1620 22365TIP3 OH228603 2.234 0.228 0.072 0.8505 0.0761 -0.0962 22365TIP3 H128604 2.312 0.173 0.081 1.5257 1.1221 0.7366 22365TIP3 H228605 2.255 0.307 0.122 -1.0172 0.0957 0.7244 22366TIP3 OH228606 8.982 2.455 7.465 0.0021 -0.1763 -0.0122 22366TIP3 H128607 8.953 2.521 7.528 0.2122 0.3918 -0.4924 22366TIP3 H228608 8.906 2.442 7.408 0.4713 0.8741 -0.9103 22367TIP3 OH228609 4.360 5.054 10.908 -0.0493 0.3209 0.2278 22367TIP3 H128610 4.401 4.969 10.930 -1.6909 -0.8858 -1.1492 22367TIP3 H228611 4.434 5.114 10.901 1.1441 -0.8791 1.5976 22368TIP3 OH228612 3.030 9.397 1.739 -0.0944 -0.2928 -0.6396 22368TIP3 H128613 3.087 9.386 1.662 0.2321 0.2022 -0.4705 22368TIP3 H228614 3.089 9.424 1.809 -0.2488 -1.6417 0.0367 22369TIP3 OH228615 11.019 8.831 2.522 0.4897 -0.3647 0.2278 22369TIP3 H128616 11.010 8.737 2.534 1.3088 -0.6268 -0.9343 22369TIP3 H228617 10.935 8.859 2.486 -0.1129 -0.4565 1.5146 22370TIP3 OH228618 5.548 9.648 9.500 0.0362 -0.0021 0.0744 22370TIP3 H128619 5.515 9.564 9.530 -1.0419 0.5104 0.3598 22370TIP3 H228620 5.471 9.695 9.467 0.6863 0.7018 -0.5053 22371TIP3 OH228621 4.692 6.388 1.016 0.4693 0.1206 -0.0232 22371TIP3 H128622 4.630 6.315 1.017 -1.0127 1.2780 -1.2091 22371TIP3 H228623 4.768 6.354 0.968 -0.2169 -0.6264 -0.6186 22372TIP3 OH228624 8.788 10.327 6.733 0.2471 -0.0604 -0.8487 22372TIP3 H128625 8.847 10.354 6.662 0.2718 -2.0826 -1.6692 22372TIP3 H228626 8.777 10.406 6.786 0.7479 1.3566 -2.7315 22373TIP3 OH228627 2.895 10.496 8.193 0.2252 -0.3929 0.1983 22373TIP3 H128628 2.870 10.499 8.285 0.9861 -1.1612 0.4410 22373TIP3 H228629 2.817 10.526 8.146 -0.8020 -1.7706 0.9742 22374TIP3 OH228630 6.719 6.162 8.939 -0.6713 0.3634 0.2132 22374TIP3 H128631 6.740 6.139 8.849 -0.3629 -2.4614 0.9089 22374TIP3 H228632 6.632 6.126 8.954 0.0950 -1.0430 1.5844 22375TIP3 OH228633 9.783 6.034 1.864 0.0170 0.1619 0.7743 22375TIP3 H128634 9.795 5.947 1.827 -1.3084 0.8165 -1.4472 22375TIP3 H228635 9.724 6.021 1.939 -0.7800 -0.7895 0.0076 22376TIP3 OH228636 3.976 1.399 9.125 0.0554 -0.6342 0.3668 22376TIP3 H128637 4.001 1.364 9.211 -0.0633 0.4464 0.8499 22376TIP3 H228638 3.953 1.490 9.142 -0.9907 -0.6970 -0.6428 22377TIP3 OH228639 6.053 4.021 10.184 0.0168 0.1932 -0.0899 22377TIP3 H128640 5.964 4.055 10.193 0.0041 -0.1178 1.1958 22377TIP3 H228641 6.110 4.094 10.208 0.1071 0.2656 -0.5071 22378TIP3 OH228642 7.709 0.081 8.791 0.9870 -0.2093 -0.1337 22378TIP3 H128643 7.685 0.160 8.742 0.6873 -0.4772 -0.4237 22378TIP3 H228644 7.637 0.069 8.853 1.2919 0.0431 0.2652 22379TIP3 OH228645 4.499 0.115 2.498 0.1767 -0.2123 0.9600 22379TIP3 H128646 4.589 0.143 2.484 -0.2453 0.9908 0.4279 22379TIP3 H228647 4.499 0.073 2.584 1.2473 -0.2852 0.9355 22380TIP3 OH228648 10.110 6.160 9.745 0.0905 0.0069 0.9054 22380TIP3 H128649 10.093 6.077 9.699 -0.5430 -1.1561 3.1138 22380TIP3 H228650 10.027 6.208 9.738 0.4067 0.4437 -0.2317 22381TIP3 OH228651 6.693 10.327 1.907 0.1425 0.0455 -0.0058 22381TIP3 H128652 6.786 10.313 1.887 0.1185 0.6594 -0.5948 22381TIP3 H228653 6.647 10.295 1.830 -0.1001 0.2339 0.0602 22382TIP3 OH228654 10.503 0.270 9.867 0.3692 0.9697 -0.1719 22382TIP3 H128655 10.432 0.206 9.863 1.6650 -0.4441 -1.8717 22382TIP3 H228656 10.530 0.270 9.959 0.4901 -1.1649 -0.1525 22383TIP3 OH228657 5.512 2.913 1.305 -0.5276 -0.1834 -0.2655 22383TIP3 H128658 5.426 2.941 1.335 -2.1238 -2.8870 -1.9415 22383TIP3 H228659 5.514 2.818 1.320 2.5712 -0.1243 0.5403 22384TIP3 OH228660 3.707 8.993 7.817 0.0495 0.8332 -0.2085 22384TIP3 H128661 3.688 9.079 7.853 0.7162 0.2756 1.5990 22384TIP3 H228662 3.674 8.996 7.727 -1.7037 2.2999 0.4372 22385TIP3 OH228663 0.456 2.077 1.606 0.0181 0.5276 -0.5516 22385TIP3 H128664 0.372 2.051 1.566 1.1698 -1.3460 -1.9457 22385TIP3 H228665 0.514 2.091 1.532 1.6559 -0.9136 0.3789 22386TIP3 OH228666 9.898 5.965 0.949 0.5798 -0.0955 0.0616 22386TIP3 H128667 9.943 5.886 0.922 0.4688 0.1502 -0.8733 22386TIP3 H228668 9.965 6.033 0.949 0.4682 0.0150 -0.1034 22387TIP3 OH228669 11.715 7.226 2.008 -0.1832 0.5244 -0.2187 22387TIP3 H128670 11.692 7.166 1.937 -0.2413 1.8580 -1.3784 22387TIP3 H228671 11.791 7.274 1.976 -0.0969 1.0320 0.7036 22388TIP3 OH228672 7.227 2.501 8.076 0.0862 0.4031 0.2444 22388TIP3 H128673 7.141 2.484 8.038 0.5910 0.5823 -1.0220 22388TIP3 H228674 7.214 2.493 8.170 -0.7112 -2.3346 -0.0200 22389TIP3 OH228675 2.442 7.454 9.328 -0.4755 -0.1286 -0.7266 22389TIP3 H128676 2.536 7.440 9.341 -0.2953 0.0307 -1.8364 22389TIP3 H228677 2.431 7.549 9.331 -1.0547 -0.1660 2.2645 22390TIP3 OH228678 4.021 9.723 0.739 -0.0372 0.0240 -0.0891 22390TIP3 H128679 4.010 9.675 0.821 0.3962 -0.4183 -0.2863 22390TIP3 H228680 3.972 9.805 0.752 0.3033 0.1023 0.7267 22391TIP3 OH228681 8.086 8.363 1.881 -0.4911 0.4689 0.2899 22391TIP3 H128682 8.021 8.348 1.950 0.1216 1.8471 1.2071 22391TIP3 H228683 8.144 8.429 1.918 1.3217 -0.5753 -0.5873 22392TIP3 OH228684 11.738 4.007 9.089 0.0943 0.4564 0.3582 22392TIP3 H128685 11.647 3.999 9.118 -0.8611 -0.2130 -2.4960 22392TIP3 H228686 11.790 3.983 9.166 -2.1692 -0.6634 1.6448 22393TIP3 OH228687 7.155 4.178 1.884 0.1377 0.1749 -0.2045 22393TIP3 H128688 7.242 4.138 1.871 0.0710 -0.7072 1.7740 22393TIP3 H228689 7.113 4.124 1.950 -0.6415 2.5414 1.3441 22394TIP3 OH228690 0.626 10.908 2.281 0.1437 -0.4262 0.1588 22394TIP3 H128691 0.616 10.944 2.193 0.3305 -0.0387 0.2919 22394TIP3 H228692 0.573 10.829 2.281 -1.6170 0.6989 0.3493 22395TIP3 OH228693 9.586 2.796 2.798 -0.7543 -0.0542 -0.2420 22395TIP3 H128694 9.641 2.847 2.739 2.1832 -0.5627 1.8485 22395TIP3 H228695 9.548 2.861 2.857 0.0600 0.0621 0.1670 22396TIP3 OH228696 6.637 1.905 0.643 0.3405 -0.1302 -0.3314 22396TIP3 H128697 6.718 1.952 0.662 0.1041 0.3897 -0.5893 22396TIP3 H228698 6.577 1.930 0.713 -0.5170 1.7572 -1.6622 22397TIP3 OH228699 3.064 12.010 4.332 -0.3935 0.0480 0.0575 22397TIP3 H128700 2.982 11.984 4.373 -0.7088 0.8032 -0.0675 22397TIP3 H228701 3.044 12.094 4.290 0.2935 -0.0347 -0.4504 22398TIP3 OH228702 9.049 0.059 8.972 -0.3348 0.5369 0.3289 22398TIP3 H128703 9.031 0.063 9.066 -1.2913 -0.9504 0.2542 22398TIP3 H228704 9.077 12.137 8.957 -0.2266 0.7492 -0.8130 22399TIP3 OH228705 7.359 7.475 1.896 0.2612 -0.6221 0.5492 22399TIP3 H128706 7.308 7.552 1.918 1.4519 -0.2359 2.1470 22399TIP3 H228707 7.328 7.407 1.956 1.0171 -0.6266 0.9476 22400TIP3 OH228708 7.960 3.947 3.348 -0.2993 -0.1668 -0.1956 22400TIP3 H128709 7.929 4.032 3.378 1.1329 0.8240 -1.3647 22400TIP3 H228710 8.055 3.949 3.363 -0.3410 -1.8943 0.5203 22401TIP3 OH228711 10.468 10.841 1.954 -0.6392 -0.6159 0.2968 22401TIP3 H128712 10.460 10.751 1.922 -3.5817 0.3722 -2.1723 22401TIP3 H228713 10.477 10.894 1.874 -0.8570 1.4311 1.5595 22402TIP3 OH228714 1.124 0.521 2.654 0.1009 0.1420 -0.3756 22402TIP3 H128715 1.173 0.456 2.604 -0.4467 -0.8367 0.3237 22402TIP3 H228716 1.037 0.483 2.665 0.5831 -0.4100 2.5440 22403TIP3 OH228717 7.245 1.443 0.538 -0.3765 0.3748 0.2478 22403TIP3 H128718 7.218 1.351 0.530 1.3189 -0.0331 -1.4052 22403TIP3 H228719 7.290 1.448 0.622 1.2783 -0.8500 -0.5037 22404TIP3 OH228720 1.009 3.657 1.415 -0.4953 -0.6479 -0.8197 22404TIP3 H128721 0.945 3.701 1.359 1.1959 0.2926 -2.1182 22404TIP3 H228722 1.037 3.725 1.477 -0.3063 -0.8749 -0.6534 22405TIP3 OH228723 1.633 11.350 3.386 -0.3574 0.3819 0.3371 22405TIP3 H128724 1.726 11.368 3.373 -0.0908 -0.0819 1.5098 22405TIP3 H228725 1.611 11.285 3.320 0.5821 -0.7856 1.1346 22406TIP3 OH228726 8.684 7.040 9.307 -0.6180 0.2547 -0.0937 22406TIP3 H128727 8.661 7.129 9.333 -2.9365 0.2082 -1.6591 22406TIP3 H228728 8.617 6.985 9.349 0.1642 -0.6516 0.0074 22407TIP3 OH228729 3.585 5.305 9.519 -0.6460 -0.8341 -0.3328 22407TIP3 H128730 3.596 5.262 9.604 -2.2603 -0.2616 0.1946 22407TIP3 H228731 3.640 5.253 9.459 1.6112 -0.4604 1.2707 22408TIP3 OH228732 1.374 0.505 1.932 0.0216 0.5449 -0.3911 22408TIP3 H128733 1.311 0.551 1.988 -1.0321 -1.8208 0.5408 22408TIP3 H228734 1.459 0.518 1.976 -0.5281 0.1794 0.8416 22409TIP3 OH228735 3.726 11.849 7.429 -0.3971 0.1900 -0.5905 22409TIP3 H128736 3.678 11.770 7.453 -0.5369 0.4119 -0.1138 22409TIP3 H228737 3.669 11.896 7.369 -1.2027 0.8951 0.6627 22410TIP3 OH228738 2.224 8.377 10.007 0.0771 -0.3018 -0.2738 22410TIP3 H128739 2.193 8.288 9.994 0.5322 -0.5832 0.4635 22410TIP3 H228740 2.272 8.374 10.090 0.0741 0.6361 -0.2174 22411TIP3 OH228741 11.801 8.635 9.676 -0.2902 0.2227 -0.4615 22411TIP3 H128742 11.786 8.582 9.599 -2.1192 -0.4115 0.2731 22411TIP3 H228743 11.715 8.672 9.697 0.4063 1.3382 0.5749 22412TIP3 OH228744 2.069 6.811 0.514 -0.4488 0.4006 -0.4017 22412TIP3 H128745 2.080 6.717 0.526 -0.8489 0.6236 2.3681 22412TIP3 H228746 2.012 6.819 0.438 -0.7556 -1.6092 -0.4373 22413TIP3 OH228747 11.720 3.438 8.936 0.1771 0.3059 0.1875 22413TIP3 H128748 11.660 3.372 8.901 0.0663 0.5370 -0.0619 22413TIP3 H228749 11.765 3.472 8.858 -1.7160 2.4789 -0.0318 22414TIP3 OH228750 9.047 9.769 7.563 -0.1023 -0.3772 -0.2868 22414TIP3 H128751 9.035 9.675 7.576 -2.0221 0.0939 2.1330 22414TIP3 H228752 9.073 9.778 7.472 2.4752 -3.3977 0.0071 22415TIP3 OH228753 1.614 5.379 0.760 0.6037 0.3463 0.5395 22415TIP3 H128754 1.589 5.337 0.843 1.7044 -0.9579 0.2419 22415TIP3 H228755 1.559 5.337 0.694 2.7591 -1.8694 0.0152 22416TIP3 OH228756 3.314 11.202 9.348 0.4942 -0.5283 -0.2111 22416TIP3 H128757 3.273 11.270 9.401 1.1037 0.0984 -0.5325 22416TIP3 H228758 3.388 11.172 9.401 0.3687 -0.7850 -0.1750 22417TIP3 OH228759 9.107 0.513 1.974 -0.5424 0.5105 -0.2912 22417TIP3 H128760 9.173 0.477 1.915 -0.6235 -1.0264 0.5068 22417TIP3 H228761 9.143 0.598 2.000 0.4774 0.2940 -0.9243 22418TIP3 OH228762 0.401 2.941 0.583 0.6585 0.3189 0.0407 22418TIP3 H128763 0.368 2.873 0.642 -0.7553 0.3476 -0.6738 22418TIP3 H228764 0.413 2.895 0.499 -2.1761 1.2581 -1.0029 22419TIP3 OH228765 1.483 4.268 8.788 0.6558 -0.0916 -0.3274 22419TIP3 H128766 1.422 4.333 8.824 -0.8814 -0.7896 -1.5608 22419TIP3 H228767 1.486 4.287 8.694 1.3967 -0.8555 -0.4734 22420TIP3 OH228768 0.545 10.240 2.239 -0.1514 -0.2655 -0.2669 22420TIP3 H128769 0.618 10.256 2.179 0.2627 -2.2516 -0.3655 22420TIP3 H228770 0.546 10.314 2.299 1.4734 0.1085 -0.7186 22421TIP3 OH228771 7.077 2.101 1.348 -0.2538 -0.0307 -0.5396 22421TIP3 H128772 7.138 2.139 1.411 0.5186 -1.8167 -0.1489 22421TIP3 H228773 7.121 2.107 1.264 0.9452 -2.1710 -0.1217 22422TIP3 OH228774 5.925 1.575 3.038 -0.0031 0.4093 -0.1344 22422TIP3 H128775 5.884 1.659 3.018 -0.2727 0.6878 1.4555 22422TIP3 H228776 6.013 1.599 3.068 -0.0068 0.1065 0.1148 22423TIP3 OH228777 10.942 8.864 1.233 -0.1738 -0.0489 0.2001 22423TIP3 H128778 10.889 8.940 1.256 1.9355 2.2190 -1.8227 22423TIP3 H228779 10.899 8.826 1.157 0.0782 0.6979 -0.3319 22424TIP3 OH228780 9.059 9.803 8.611 -0.2625 0.5452 -0.6485 22424TIP3 H128781 9.119 9.876 8.595 1.4476 -0.5518 0.3993 22424TIP3 H228782 8.985 9.842 8.656 0.9229 1.5682 0.5209 22425TIP3 OH228783 7.239 8.167 0.218 0.5911 -0.0424 0.0088 22425TIP3 H128784 7.270 8.088 0.173 -0.8871 -0.0768 -1.0304 22425TIP3 H228785 7.144 8.157 0.222 0.1445 2.4478 -1.7731 22426TIP3 OH228786 0.391 9.845 10.036 -0.1500 0.0022 0.0191 22426TIP3 H128787 0.474 9.852 9.990 -0.8487 0.6531 -1.1857 22426TIP3 H228788 0.395 9.913 10.104 0.3362 -0.0449 0.0380 22427TIP3 OH228789 5.108 1.941 3.906 0.5805 0.9508 0.8023 22427TIP3 H128790 5.106 1.990 3.988 2.1761 -0.7116 1.8988 22427TIP3 H228791 5.017 1.941 3.876 -0.1737 0.9270 2.9753 22428TIP3 OH228792 11.250 5.998 10.630 -0.2505 -0.3126 0.0759 22428TIP3 H128793 11.281 5.969 10.716 -0.7733 -0.4390 0.2210 22428TIP3 H228794 11.157 6.015 10.642 -0.1301 0.6117 -0.2253 22429TIP3 OH228795 8.980 1.487 10.835 0.3164 0.4424 0.4507 22429TIP3 H128796 9.018 1.524 10.755 -0.1200 1.0918 0.5336 22429TIP3 H228797 8.895 1.453 10.809 1.2326 -1.7085 0.1032 22430TIP3 OH228798 2.933 2.246 4.005 -0.4359 -0.0004 0.2943 22430TIP3 H128799 2.997 2.265 3.936 0.6487 0.7761 1.4695 22430TIP3 H228800 2.984 2.246 4.086 -1.8873 0.3951 1.2556 22431TIP3 OH228801 3.218 6.529 0.961 0.4497 0.0922 -0.1516 22431TIP3 H128802 3.266 6.548 1.041 0.9642 -0.8564 -0.2331 22431TIP3 H228803 3.186 6.440 0.972 0.3707 0.0179 -0.9267 22432TIP3 OH228804 11.084 4.493 2.750 0.4043 0.7930 -0.4125 22432TIP3 H128805 11.102 4.423 2.687 0.7909 0.0396 0.5288 22432TIP3 H228806 11.171 4.526 2.774 0.3942 -0.3722 1.3403 22433TIP3 OH228807 9.158 3.332 8.589 -0.3044 0.1104 0.2316 22433TIP3 H128808 9.116 3.417 8.574 -0.9996 -0.3251 -0.3644 22433TIP3 H228809 9.104 3.270 8.541 0.2624 -0.6616 0.5718 22434TIP3 OH228810 4.326 4.273 10.104 -0.1048 1.0493 -0.0409 22434TIP3 H128811 4.305 4.306 10.017 -1.2303 -1.7772 -0.9615 22434TIP3 H228812 4.295 4.182 10.103 1.3235 0.4254 2.7727 22435TIP3 OH228813 5.677 0.474 1.968 -0.2618 -0.0704 -0.4387 22435TIP3 H128814 5.625 0.394 1.974 -1.4940 0.7784 0.9652 22435TIP3 H228815 5.643 0.530 2.038 0.5091 1.7177 -1.4161 22436TIP3 OH228816 9.204 6.920 1.328 0.4871 0.4034 -0.7624 22436TIP3 H128817 9.239 6.975 1.398 -0.3239 0.6619 -0.5521 22436TIP3 H228818 9.225 6.831 1.355 -0.6467 0.4402 0.2887 22437TIP3 OH228819 1.132 11.631 11.032 0.1588 0.0726 -0.4636 22437TIP3 H128820 1.103 11.660 10.946 2.8163 0.1119 -1.4422 22437TIP3 H228821 1.176 11.707 0.002 2.9318 -1.1420 -1.0229 22438TIP3 OH228822 3.287 5.363 10.993 -0.1651 0.4024 -0.2337 22438TIP3 H128823 3.242 5.351 0.009 0.4863 -1.0143 -0.0500 22438TIP3 H228824 3.345 5.287 10.986 0.9553 1.3135 -1.2428 22439TIP3 OH228825 7.018 5.956 1.430 0.4469 0.0669 -0.0927 22439TIP3 H128826 7.015 5.932 1.338 0.8895 1.1571 -0.4030 22439TIP3 H228827 6.929 5.987 1.449 0.2880 -0.3800 -0.0756 22440TIP3 OH228828 1.188 10.551 0.841 -0.0423 0.6691 0.9726 22440TIP3 H128829 1.255 10.542 0.909 1.7750 -2.8402 -1.0396 22440TIP3 H228830 1.225 10.613 0.779 0.3445 0.4558 0.9855 22441TIP3 OH228831 9.420 8.914 8.557 -0.1860 0.1314 -0.2984 22441TIP3 H128832 9.331 8.923 8.590 0.2099 -0.3550 0.9524 22441TIP3 H228833 9.416 8.839 8.497 -0.6793 0.3170 -0.5001 22442TIP3 OH228834 1.905 11.919 0.514 -0.3139 0.2878 -0.4573 22442TIP3 H128835 1.915 11.841 0.459 -1.7340 -1.4253 1.5492 22442TIP3 H228836 1.833 11.967 0.474 -1.9700 -1.4221 0.3026 22443TIP3 OH228837 2.727 2.165 8.392 1.0934 0.3864 0.1298 22443TIP3 H128838 2.818 2.137 8.380 0.8133 -0.5757 0.1236 22443TIP3 H228839 2.733 2.249 8.436 1.9945 0.4939 -0.1692 22444TIP3 OH228840 6.323 10.015 8.514 -0.3221 0.5512 0.3392 22444TIP3 H128841 6.324 10.063 8.597 -1.2614 1.5980 -0.2255 22444TIP3 H228842 6.234 10.027 8.481 -0.0773 -0.1995 -0.6265 22445TIP3 OH228843 4.571 10.583 9.735 -0.0225 0.6294 -0.2697 22445TIP3 H128844 4.567 10.677 9.753 1.6092 0.4082 1.5124 22445TIP3 H228845 4.493 10.547 9.777 -0.6605 1.1676 -0.9689 22446TIP3 OH228846 5.669 10.203 10.927 -0.0419 -0.2773 -0.2051 22446TIP3 H128847 5.730 10.200 11.001 -0.3298 -1.7753 0.0042 22446TIP3 H228848 5.720 10.238 10.854 0.4783 0.4190 0.4855 22447TIP3 OH228849 8.367 4.832 3.608 0.4914 0.6409 -0.3693 22447TIP3 H128850 8.355 4.897 3.677 0.0627 -0.4527 0.6168 22447TIP3 H228851 8.384 4.884 3.529 -0.1623 1.9513 0.3206 22448TIP3 OH228852 1.992 11.964 4.318 -0.4122 -0.0207 -0.7096 22448TIP3 H128853 1.987 11.916 4.236 -0.0203 -0.4083 -0.5059 22448TIP3 H228854 1.934 12.039 4.305 0.8586 0.7916 -1.9217 22449TIP3 OH228855 9.346 8.205 8.195 0.1123 0.4393 -0.4115 22449TIP3 H128856 9.415 8.246 8.143 0.2138 0.1449 -0.5110 22449TIP3 H228857 9.302 8.146 8.134 -2.1242 2.7273 -1.1831 22450TIP3 OH228858 11.057 0.654 8.282 0.5397 0.2485 0.2764 22450TIP3 H128859 11.142 0.646 8.240 0.4568 0.6121 0.0313 22450TIP3 H228860 10.995 0.623 8.216 0.3893 1.0413 0.0337 22451TIP3 OH228861 5.007 8.545 10.151 0.4424 0.2269 0.0074 22451TIP3 H128862 4.989 8.607 10.221 -0.1712 -0.3209 0.3456 22451TIP3 H228863 4.920 8.515 10.122 0.7254 -0.5172 -0.1073 22452TIP3 OH228864 4.797 1.517 3.995 0.0483 0.0711 0.3099 22452TIP3 H128865 4.835 1.587 4.049 -0.8698 1.1012 -0.3385 22452TIP3 H228866 4.775 1.448 4.058 -0.3570 0.9649 1.1753 22453TIP3 OH228867 6.675 3.464 9.389 0.2566 -0.5284 -0.7814 22453TIP3 H128868 6.692 3.483 9.482 0.7129 0.2274 -1.0081 22453TIP3 H228869 6.597 3.409 9.390 -0.7790 0.8796 -0.0360 22454TIP3 OH228870 5.086 5.651 0.780 0.0958 -0.6568 0.1408 22454TIP3 H128871 5.154 5.584 0.786 -0.1455 -0.8443 0.8431 22454TIP3 H228872 5.052 5.659 0.869 0.9729 1.3125 0.3373 22455TIP3 OH228873 6.358 0.640 7.683 0.2821 -0.2929 0.0959 22455TIP3 H128874 6.278 0.671 7.725 -0.1246 -0.2640 -0.6747 22455TIP3 H228875 6.347 0.545 7.677 0.7718 -0.4117 0.9173 22456TIP3 OH228876 10.571 3.605 3.106 -0.1715 -0.0263 -0.3556 22456TIP3 H128877 10.551 3.694 3.078 -0.8760 -0.0410 0.0725 22456TIP3 H228878 10.551 3.604 3.199 -3.5447 -1.5061 -0.9272 22457TIP3 OH228879 10.435 2.800 1.692 0.0351 -0.7396 0.3610 22457TIP3 H128880 10.428 2.705 1.701 -2.2746 -0.5236 1.3714 22457TIP3 H228881 10.413 2.835 1.778 0.3950 0.7521 -0.1146 22458TIP3 OH228882 0.052 11.465 1.950 -0.3081 0.2471 0.1451 22458TIP3 H128883 0.022 11.375 1.941 -1.5454 0.5996 0.6005 22458TIP3 H228884 12.146 11.519 1.923 -0.0839 1.1418 1.2110 22459TIP3 OH228885 9.460 10.937 1.496 0.3711 -0.1980 -0.0441 22459TIP3 H128886 9.524 11.008 1.489 0.3878 -0.2670 -0.6681 22459TIP3 H228887 9.392 10.960 1.432 -0.1002 -0.2602 0.4253 22460TIP3 OH228888 2.628 2.409 8.793 0.2838 -0.2953 0.3010 22460TIP3 H128889 2.666 2.396 8.880 0.5231 0.4589 0.3202 22460TIP3 H228890 2.561 2.341 8.785 0.4846 -0.5742 0.9445 22461TIP3 OH228891 12.132 4.048 0.572 -0.0812 0.5544 0.3003 22461TIP3 H128892 12.061 4.059 0.508 -0.0328 -1.0016 -0.0640 22461TIP3 H228893 0.044 4.049 0.520 0.2986 3.0501 0.7876 22462TIP3 OH228894 4.155 10.528 10.295 -0.4931 0.0476 -0.4078 22462TIP3 H128895 4.230 10.567 10.339 -0.1514 -0.5972 -0.4029 22462TIP3 H228896 4.087 10.596 10.297 0.2949 0.8816 -1.0018 22463TIP3 OH228897 1.164 9.907 10.979 -0.1603 0.3882 0.6293 22463TIP3 H128898 1.092 9.867 10.931 2.0246 -2.6954 -0.3996 22463TIP3 H228899 1.205 9.967 10.917 -0.1200 -0.0879 0.1872 22464TIP3 OH228900 6.599 5.156 10.414 0.1281 -0.0820 -0.7026 22464TIP3 H128901 6.667 5.090 10.400 0.4503 0.4466 -1.7228 22464TIP3 H228902 6.517 5.107 10.412 0.4019 -0.5424 -0.8052 22465TIP3 OH228903 3.211 9.794 2.790 0.1114 -0.7032 0.0037 22465TIP3 H128904 3.117 9.799 2.778 0.0429 -1.0224 0.4041 22465TIP3 H228905 3.223 9.747 2.873 0.5779 1.4243 1.1972 22466TIP3 OH228906 1.022 6.722 10.781 -0.3343 -0.5028 -0.8234 22466TIP3 H128907 0.969 6.796 10.753 -0.5668 -0.4366 -0.2248 22466TIP3 H228908 1.054 6.746 10.868 -0.9410 -1.3669 -0.3398 22467TIP3 OH228909 9.739 5.993 9.253 0.0534 -0.1873 0.0992 22467TIP3 H128910 9.723 6.043 9.333 0.4934 0.0685 0.0292 22467TIP3 H228911 9.652 5.968 9.223 -0.0707 -2.8929 2.3012 22468TIP3 OH228912 10.810 6.699 3.865 0.2366 0.3948 0.4571 22468TIP3 H128913 10.776 6.745 3.942 0.8630 -1.0250 1.6336 22468TIP3 H228914 10.836 6.769 3.805 1.6864 1.6126 2.3945 22469TIP3 OH228915 7.749 4.959 8.443 -0.7015 -0.2532 -0.0856 22469TIP3 H128916 7.817 4.893 8.456 0.7993 0.8901 -1.6259 22469TIP3 H228917 7.794 5.031 8.399 -2.5468 1.2984 0.4260 22470TIP3 OH228918 5.040 0.396 1.338 -0.4011 -0.6388 0.6252 22470TIP3 H128919 4.956 0.365 1.373 1.2160 -2.1445 3.5253 22470TIP3 H228920 5.105 0.370 1.403 2.0837 2.7137 -0.2079 22471TIP3 OH228921 2.350 6.659 9.223 -0.3504 -0.1197 0.5520 22471TIP3 H128922 2.279 6.613 9.268 0.4701 0.4439 2.5322 22471TIP3 H228923 2.384 6.721 9.288 0.9538 0.7105 -0.8429 22472TIP3 OH228924 2.226 1.788 8.984 -0.2742 -0.2905 -0.2143 22472TIP3 H128925 2.287 1.827 9.047 -0.1836 1.5848 -1.3571 22472TIP3 H228926 2.255 1.697 8.976 1.5492 0.1931 0.2754 22473TIP3 OH228927 2.926 6.586 3.427 0.4646 0.4470 -0.4033 22473TIP3 H128928 2.874 6.536 3.490 -1.3784 -0.0815 -2.2368 22473TIP3 H228929 2.981 6.643 3.481 0.3131 -1.2581 1.6861 22474TIP3 OH228930 2.181 2.853 1.958 -0.1262 -0.1808 -0.0979 22474TIP3 H128931 2.189 2.790 2.029 1.2272 1.2760 1.1130 22474TIP3 H228932 2.259 2.838 1.904 -0.0142 0.1750 -0.0355 22475TIP3 OH228933 2.416 1.480 1.756 0.1921 0.3974 -0.0855 22475TIP3 H128934 2.416 1.409 1.821 0.2894 -0.7546 -1.3128 22475TIP3 H228935 2.324 1.500 1.742 0.1435 0.1771 -0.0886 22476TIP3 OH228936 5.999 11.282 0.554 -0.2014 0.2358 -0.1014 22476TIP3 H128937 5.963 11.331 0.629 -0.3221 0.6151 -0.4018 22476TIP3 H228938 5.950 11.315 0.479 -1.0219 -1.0999 -0.1871 22477TIP3 OH228939 7.373 10.315 2.002 -0.2319 -0.0983 -0.6997 22477TIP3 H128940 7.466 10.297 2.012 0.1631 2.5182 1.7414 22477TIP3 H228941 7.330 10.231 2.019 1.5984 -0.6837 1.6003 22478TIP3 OH228942 4.366 0.651 8.262 0.3339 -0.1307 0.0019 22478TIP3 H128943 4.330 0.708 8.195 0.5969 -0.7566 -0.6827 22478TIP3 H228944 4.296 0.587 8.280 0.7705 -0.8201 -0.7043 22479TIP3 OH228945 5.761 7.714 2.598 -0.1323 -0.4062 0.7051 22479TIP3 H128946 5.825 7.785 2.593 -0.9633 0.3771 0.9826 22479TIP3 H228947 5.813 7.637 2.623 0.7294 0.1665 0.7238 22480TIP3 OH228948 7.081 6.415 9.059 -0.6286 -0.4196 0.1258 22480TIP3 H128949 7.123 6.435 8.975 0.7010 2.3159 1.3030 22480TIP3 H228950 7.066 6.321 9.056 1.2212 -0.7586 -2.3527 22481TIP3 OH228951 6.703 6.461 1.088 0.3104 0.1943 0.1583 22481TIP3 H128952 6.708 6.426 0.999 1.7706 2.3723 -0.7353 22481TIP3 H228953 6.644 6.536 1.080 -0.2685 -0.1307 1.2618 22482TIP3 OH228954 3.262 10.036 0.443 0.0476 0.4048 -0.0986 22482TIP3 H128955 3.284 9.944 0.439 -2.8193 -0.3920 0.0554 22482TIP3 H228956 3.261 10.064 0.351 -1.6206 -0.4724 -0.3907 22483TIP3 OH228957 3.680 6.987 0.641 -0.0450 -0.0382 0.4169 22483TIP3 H128958 3.605 6.941 0.604 -0.2837 0.2034 0.5997 22483TIP3 H228959 3.756 6.943 0.602 -0.2388 2.2775 -3.0739 22484TIP3 OH228960 9.842 11.891 2.186 -0.3221 0.3512 0.0385 22484TIP3 H128961 9.830 11.983 2.207 0.4067 0.4091 0.2460 22484TIP3 H228962 9.902 11.891 2.112 -0.1501 0.0443 0.1744 22485TIP3 OH228963 1.284 10.933 2.694 0.2677 -0.1234 -0.6412 22485TIP3 H128964 1.370 10.973 2.691 -0.1156 0.6462 -1.6481 22485TIP3 H228965 1.273 10.906 2.786 1.4199 0.0799 -0.4348 22486TIP3 OH228966 4.085 2.716 2.805 0.0656 0.0267 0.0174 22486TIP3 H128967 4.091 2.621 2.810 1.8862 0.1664 1.4162 22486TIP3 H228968 4.011 2.739 2.861 -0.7575 -0.5690 -0.7936 22487TIP3 OH228969 5.404 1.593 2.905 0.2019 0.0457 0.4333 22487TIP3 H128970 5.336 1.638 2.855 -1.1865 -0.6512 1.6055 22487TIP3 H228971 5.357 1.523 2.951 1.5681 0.1077 1.9943 22488TIP3 OH228972 5.140 2.761 1.199 -0.5099 -0.0167 -0.4759 22488TIP3 H128973 5.200 2.696 1.237 0.4065 0.8542 -0.3911 22488TIP3 H228974 5.053 2.721 1.206 -0.0225 -1.0158 0.0329 22489TIP3 OH228975 9.464 0.148 2.886 -0.1472 0.4770 -0.2426 22489TIP3 H128976 9.388 0.090 2.895 0.2408 -0.0402 -0.2676 22489TIP3 H228977 9.426 0.237 2.887 -0.5045 0.4781 3.5049 22490TIP3 OH228978 7.716 6.196 9.111 -0.7079 0.3068 -0.0568 22490TIP3 H128979 7.729 6.285 9.079 -0.3295 1.8151 3.7727 22490TIP3 H228980 7.626 6.195 9.142 -0.3103 -0.1924 1.1218 22491TIP3 OH228981 8.855 8.207 2.189 -0.6859 -1.0382 0.2152 22491TIP3 H128982 8.821 8.148 2.121 0.3928 -2.2360 0.6647 22491TIP3 H228983 8.824 8.169 2.271 -1.0424 -0.2328 0.4628 22492TIP3 OH228984 5.493 5.260 10.247 -0.6025 -0.1514 -0.5650 22492TIP3 H128985 5.457 5.273 10.334 0.2908 -0.4104 -0.1476 22492TIP3 H228986 5.425 5.292 10.188 -1.9303 -1.5484 0.1491 22493TIP3 OH228987 9.072 10.803 10.989 0.2632 0.6350 -0.2124 22493TIP3 H128988 9.082 10.776 0.013 1.0134 -0.4879 -0.6041 22493TIP3 H228989 8.979 10.827 10.982 0.1344 0.5071 0.7806 22494TIP3 OH228990 1.613 6.050 0.433 0.1520 0.3801 0.1412 22494TIP3 H128991 1.645 6.097 0.356 2.1556 -0.4039 0.4338 22494TIP3 H228992 1.545 6.107 0.469 0.2068 1.4594 -1.3543 22495TIP3 OH228993 7.253 8.357 0.678 -0.2444 0.5473 -0.2212 22495TIP3 H128994 7.269 8.443 0.716 0.3914 0.0668 0.6408 22495TIP3 H228995 7.165 8.334 0.706 0.0884 0.3475 0.7016 22496TIP3 OH228996 2.902 6.008 2.413 0.5600 0.3763 0.4071 22496TIP3 H128997 2.846 5.985 2.487 0.7246 -0.1947 0.3538 22496TIP3 H228998 2.885 5.940 2.347 1.8785 -0.2459 0.6821 22497TIP3 OH228999 0.281 4.503 2.742 0.6367 -0.1211 0.1208 22497TIP3 H129000 0.190 4.530 2.756 -0.1893 -1.6998 -1.7563 22497TIP3 H229001 0.315 4.565 2.677 0.3312 -0.5959 -0.4936 22498TIP3 OH229002 4.311 11.293 9.206 0.1887 -0.1841 0.7672 22498TIP3 H129003 4.406 11.278 9.209 0.1732 -1.2648 -1.8447 22498TIP3 H229004 4.301 11.371 9.151 -0.4309 0.3141 1.5673 22499TIP3 OH229005 10.629 1.128 2.439 0.0975 -0.6216 1.0113 22499TIP3 H129006 10.652 1.214 2.404 -1.4709 -0.2393 0.8417 22499TIP3 H229007 10.644 1.135 2.533 -0.2671 -0.0669 1.0296 22500TIP3 OH229008 1.106 4.746 3.098 -0.6582 0.3581 0.3003 22500TIP3 H129009 1.101 4.835 3.134 0.2667 2.7951 -4.7032 22500TIP3 H229010 1.198 4.722 3.106 -0.9725 -0.4263 1.9873 22501TIP3 OH229011 5.391 7.270 11.060 -0.0177 -0.3572 -0.0560 22501TIP3 H129012 5.428 7.191 0.033 -0.1234 -0.2276 0.2958 22501TIP3 H229013 5.444 7.342 0.027 -0.3121 -0.2150 0.0992 22502TIP3 OH229014 7.690 10.315 0.494 0.2509 -0.1035 0.1728 22502TIP3 H129015 7.655 10.227 0.507 0.5330 -0.5837 -1.9498 22502TIP3 H229016 7.680 10.331 0.400 3.2080 0.8201 -0.0728 22503TIP3 OH229017 3.233 11.160 1.082 0.5314 0.2166 0.3093 22503TIP3 H129018 3.284 11.087 1.116 2.2123 1.2122 0.0047 22503TIP3 H229019 3.262 11.169 0.991 -1.0232 0.1053 -0.2250 22504TIP3 OH229020 4.949 5.322 0.638 -0.1143 -0.3888 -0.3627 22504TIP3 H129021 4.983 5.346 0.724 1.4422 -3.0672 -0.1380 22504TIP3 H229022 4.876 5.263 0.656 0.2810 -1.0445 -0.8489 22505TIP3 OH229023 8.710 1.555 9.294 0.4841 0.0328 -0.4218 22505TIP3 H129024 8.785 1.609 9.271 0.8741 0.7555 2.2438 22505TIP3 H229025 8.646 1.616 9.329 -0.1099 -0.9224 0.2259 22506TIP3 OH229026 7.564 1.446 9.558 0.3051 0.0836 -0.1996 22506TIP3 H129027 7.543 1.516 9.620 -0.5458 -0.3059 -0.0324 22506TIP3 H229028 7.564 1.490 9.473 1.8455 0.6955 0.0931 22507TIP3 OH229029 3.521 8.455 10.799 0.3022 -0.4796 0.5786 22507TIP3 H129030 3.433 8.419 10.805 0.9219 -1.8341 2.7621 22507TIP3 H229031 3.558 8.413 10.721 -0.5839 -0.8068 0.3207 22508TIP3 OH229032 0.242 9.628 10.822 0.1820 0.0369 0.4952 22508TIP3 H129033 0.320 9.684 10.817 -0.0279 0.3385 0.5336 22508TIP3 H229034 0.219 9.628 10.915 1.3711 -1.7825 0.8248 22509TIP3 OH229035 11.562 8.828 10.156 0.4363 -0.7963 -0.4197 22509TIP3 H129036 11.500 8.787 10.094 0.0508 -0.5131 -0.2292 22509TIP3 H229037 11.507 8.855 10.230 0.4090 1.4105 -1.1788 22510TIP3 OH229038 5.327 1.201 1.476 -0.1463 -0.1861 -0.0097 22510TIP3 H129039 5.323 1.263 1.549 0.2467 1.1152 -1.0408 22510TIP3 H229040 5.307 1.254 1.398 0.5468 -1.2782 -0.9725 22511TIP3 OH229041 2.845 9.248 3.107 0.8474 -0.1406 0.0117 22511TIP3 H129042 2.914 9.189 3.078 -1.5346 -3.2192 0.1343 22511TIP3 H229043 2.780 9.245 3.037 -0.2269 0.7872 0.9338 22512TIP3 OH229044 10.585 4.015 8.167 0.2339 0.0461 0.2491 22512TIP3 H129045 10.666 4.066 8.160 1.3044 -1.7860 -1.8641 22512TIP3 H229046 10.599 3.961 8.245 0.9644 -0.1261 0.0055 22513TIP3 OH229047 5.793 3.174 0.425 0.0947 0.1727 0.4102 22513TIP3 H129048 5.878 3.212 0.445 0.1730 0.4879 -0.4938 22513TIP3 H229049 5.801 3.082 0.452 0.0138 0.6665 2.2681 22514TIP3 OH229050 8.565 4.148 8.786 -0.1938 -0.0270 -0.1626 22514TIP3 H129051 8.594 4.111 8.870 -0.5135 1.1015 0.4625 22514TIP3 H229052 8.484 4.194 8.807 -0.0586 0.6071 -1.0137 22515TIP3 OH229053 0.560 10.629 7.914 0.3146 0.2224 0.1598 22515TIP3 H129054 0.557 10.706 7.971 -1.6446 -0.2660 0.7931 22515TIP3 H229055 0.544 10.664 7.827 -0.7976 0.5429 0.4709 22516TIP3 OH229056 2.348 3.554 1.773 0.0547 0.2911 0.3800 22516TIP3 H129057 2.341 3.624 1.708 2.5718 0.4318 0.1834 22516TIP3 H229058 2.389 3.596 1.848 -0.0101 -0.5977 0.9244 22517TIP3 OH229059 8.801 3.602 3.138 0.3179 0.9811 -0.0344 22517TIP3 H129060 8.882 3.650 3.121 -1.1763 3.2317 -1.2251 22517TIP3 H229061 8.775 3.567 3.053 0.2390 -0.1495 0.4255 22518TIP3 OH229062 1.128 1.805 3.056 0.0377 -0.1974 -0.2913 22518TIP3 H129063 1.167 1.880 3.010 1.5669 0.2454 1.6220 22518TIP3 H229064 1.043 1.838 3.085 -0.0371 0.2088 -0.9424 22519TIP3 OH229065 2.891 6.773 2.593 0.5322 0.4191 -0.5289 22519TIP3 H129066 2.884 6.757 2.687 -0.3271 2.3735 -0.2070 22519TIP3 H229067 2.951 6.705 2.561 -0.4648 -1.3222 1.1168 22520TIP3 OH229068 6.124 12.028 10.756 -0.4908 0.1422 0.2693 22520TIP3 H129069 6.084 12.108 10.721 -0.0754 -0.0807 -0.7373 22520TIP3 H229070 6.178 11.995 10.685 0.2987 -0.3871 1.0936 22521TIP3 OH229071 11.585 7.840 9.264 -0.4335 0.5585 -0.6109 22521TIP3 H129072 11.566 7.878 9.178 -3.4098 3.5448 1.1153 22521TIP3 H229073 11.646 7.901 9.305 -1.0752 0.6160 0.3002 22522TIP3 OH229074 5.938 9.780 1.327 -0.4086 -0.0736 -0.2553 22522TIP3 H129075 5.925 9.819 1.240 -3.2010 0.0316 0.1103 22522TIP3 H229076 6.026 9.743 1.323 0.3968 1.7698 -2.3837 22523TIP3 OH229077 1.728 8.751 7.432 -0.2942 0.5786 -0.0890 22523TIP3 H129078 1.774 8.727 7.512 0.7022 -0.9191 -1.0726 22523TIP3 H229079 1.635 8.747 7.456 -0.0143 1.0476 1.2037 22524TIP3 OH229080 8.070 11.113 2.521 0.0897 -0.9100 0.0639 22524TIP3 H129081 8.130 11.187 2.536 -0.9388 0.1105 -0.7247 22524TIP3 H229082 8.079 11.060 2.599 0.4880 0.3115 0.8858 22525TIP3 OH229083 1.095 7.940 3.446 -0.1873 -0.1088 0.0090 22525TIP3 H129084 1.157 7.892 3.391 -0.5001 -1.0348 0.4414 22525TIP3 H229085 1.142 7.954 3.529 -0.9313 -1.8951 0.7887 22526TIP3 OH229086 9.032 3.143 0.526 0.1399 0.1456 -0.5293 22526TIP3 H129087 8.953 3.162 0.475 0.0703 0.1237 -0.4289 22526TIP3 H229088 9.098 3.203 0.491 0.8190 -1.5877 -2.4159 22527TIP3 OH229089 9.264 0.489 7.768 0.2072 0.0440 0.8889 22527TIP3 H129090 9.206 0.542 7.822 -0.7958 0.9580 -0.9744 22527TIP3 H229091 9.206 0.443 7.708 1.2627 -0.9949 0.6221 22528TIP3 OH229092 0.655 10.280 7.384 0.1399 0.1115 -0.1918 22528TIP3 H129093 0.702 10.202 7.354 2.6918 0.9220 1.3820 22528TIP3 H229094 0.716 10.352 7.366 -1.2884 1.4799 0.2833 22529TIP3 OH229095 10.807 10.841 1.607 0.0591 0.2541 0.2740 22529TIP3 H129096 10.753 10.763 1.614 0.1199 0.2165 0.3280 22529TIP3 H229097 10.752 10.904 1.560 -0.2443 0.4031 0.8169 22530TIP3 OH229098 7.149 10.676 8.962 0.6973 -0.6778 -0.5376 22530TIP3 H129099 7.220 10.633 9.011 -1.5970 -0.6252 3.2166 22530TIP3 H229100 7.142 10.763 9.002 -2.3644 -1.2153 0.3239 22531TIP3 OH229101 10.629 0.539 0.666 -0.3153 -0.4867 -0.5597 22531TIP3 H129102 10.655 0.603 0.600 -0.2358 -0.6665 -0.7058 22531TIP3 H229103 10.535 0.528 0.653 -0.2507 -0.7305 -0.8297 22532TIP3 OH229104 6.836 11.599 9.651 -0.4973 0.0280 -0.4624 22532TIP3 H129105 6.790 11.570 9.573 -3.0735 -0.6583 1.1875 22532TIP3 H229106 6.805 11.542 9.721 1.3264 0.9108 1.1880 22533TIP3 OH229107 4.615 2.100 0.196 -0.7209 -0.2336 -0.1198 22533TIP3 H129108 4.618 2.124 0.104 2.0605 0.8341 0.1678 22533TIP3 H229109 4.593 2.182 0.241 2.4800 0.4701 0.4023 22534TIP3 OH229110 11.936 6.599 2.471 -0.3196 -0.0933 -0.1659 22534TIP3 H129111 12.003 6.659 2.437 -0.2379 -1.5028 -2.7469 22534TIP3 H229112 11.889 6.651 2.536 1.3470 1.9278 -0.4523 22535TIP3 OH229113 11.590 0.520 2.879 0.0422 0.1712 -0.1367 22535TIP3 H129114 11.619 0.446 2.825 1.2047 1.9561 -2.1259 22535TIP3 H229115 11.601 0.490 2.969 1.7678 -1.6305 -0.8685 22536TIP3 OH229116 9.128 4.021 9.203 0.1823 0.4201 -0.4233 22536TIP3 H129117 9.187 4.069 9.260 2.2675 -0.7878 -1.4596 22536TIP3 H229118 9.170 4.022 9.117 -3.9455 4.3144 -2.8775 22537TIP3 OH229119 6.336 0.224 3.060 -0.2142 -0.4679 0.1284 22537TIP3 H129120 6.299 0.301 3.103 0.4029 -1.0487 1.7951 22537TIP3 H229121 6.428 0.224 3.086 0.1352 -0.9829 -1.0419 22538TIP3 OH229122 0.251 9.167 0.648 0.5816 0.3808 -0.4387 22538TIP3 H129123 0.228 9.185 0.739 0.2796 -0.0124 -0.4325 22538TIP3 H229124 0.188 9.100 0.620 -0.2994 1.5588 -1.3952 22539TIP3 OH229125 4.987 4.752 9.653 0.1050 0.5722 0.0331 22539TIP3 H129126 5.005 4.801 9.733 0.8791 -0.1235 0.2889 22539TIP3 H229127 5.073 4.734 9.616 -0.1655 -0.5479 -0.0846 22540TIP3 OH229128 5.564 8.092 2.724 -0.4379 0.1183 -0.4057 22540TIP3 H129129 5.630 8.154 2.693 0.3684 -0.4102 0.2368 22540TIP3 H229130 5.481 8.128 2.693 0.0000 1.6163 0.1225 22541TIP3 OH229131 0.164 3.407 10.232 0.2444 -0.3951 -0.0862 22541TIP3 H129132 0.186 3.314 10.235 0.0523 -0.4323 0.4132 22541TIP3 H229133 0.136 3.428 10.322 0.1876 0.1178 -0.2161 22542TIP3 OH229134 11.505 11.004 7.931 -0.1283 0.7768 0.2269 22542TIP3 H129135 11.480 11.096 7.931 1.0953 1.1341 0.3537 22542TIP3 H229136 11.540 10.989 7.843 2.3697 1.2582 1.0569 22543TIP3 OH229137 11.269 5.115 1.402 0.0421 -0.1344 0.3378 22543TIP3 H129138 11.363 5.134 1.398 0.2946 -1.4748 -0.5923 22543TIP3 H229139 11.254 5.052 1.331 -1.8186 1.0908 -0.4548 22544TIP3 OH229140 4.567 2.640 1.185 -0.7251 0.1868 -0.3901 22544TIP3 H129141 4.505 2.628 1.114 -0.2752 -0.7108 -0.6524 22544TIP3 H229142 4.531 2.589 1.258 -0.3948 -0.1880 -0.4849 22545TIP3 OH229143 10.702 8.682 9.979 0.0156 -0.2608 -0.5660 22545TIP3 H129144 10.631 8.747 9.970 -0.9978 -1.4437 -1.4414 22545TIP3 H229145 10.715 8.675 10.073 -1.3529 -0.3347 -0.3580 22546TIP3 OH229146 6.453 5.615 9.170 -0.0259 -0.1912 0.4230 22546TIP3 H129147 6.421 5.664 9.246 0.3490 0.5014 0.1388 22546TIP3 H229148 6.428 5.524 9.188 0.4192 -0.0972 1.5673 22547TIP3 OH229149 10.944 1.579 8.201 0.3400 -0.7189 -0.2468 22547TIP3 H129150 10.906 1.667 8.196 1.9654 -0.0802 -3.1663 22547TIP3 H229151 11.030 1.592 8.241 0.1734 -1.1765 0.2767 22548TIP3 OH229152 8.525 7.297 7.416 0.5942 -0.4197 0.1259 22548TIP3 H129153 8.576 7.308 7.496 0.0612 0.8228 0.3171 22548TIP3 H229154 8.549 7.211 7.383 2.2565 -0.1592 0.6045 22549TIP3 OH229155 10.556 6.927 0.123 -0.1051 0.2336 0.2241 22549TIP3 H129156 10.523 7.002 0.173 0.7065 0.5674 0.2687 22549TIP3 H229157 10.495 6.856 0.145 -0.7370 0.8065 0.3790 22550TIP3 OH229158 5.699 11.203 8.703 0.3519 -0.5528 -0.2371 22550TIP3 H129159 5.757 11.251 8.763 1.2193 1.5659 -2.5514 22550TIP3 H229160 5.754 11.187 8.626 -1.2952 -1.2944 -1.2945 22551TIP3 OH229161 7.695 2.863 2.683 -0.6034 -0.2285 -0.3096 22551TIP3 H129162 7.678 2.936 2.743 -0.9846 -0.5461 -0.0264 22551TIP3 H229163 7.640 2.881 2.607 -0.8499 -0.3235 -0.1548 22552TIP3 OH229164 6.714 11.860 3.280 -0.4931 0.0536 -0.3746 22552TIP3 H129165 6.720 11.908 3.363 0.4084 -1.1633 0.3079 22552TIP3 H229166 6.758 11.916 3.217 0.1865 0.3193 0.3175 22553TIP3 OH229167 10.459 2.163 9.535 -0.4278 -0.0452 0.0802 22553TIP3 H129168 10.491 2.128 9.452 -0.1445 -0.2528 0.2766 22553TIP3 H229169 10.382 2.110 9.555 -0.8589 0.4022 -0.3516 22554TIP3 OH229170 8.881 0.751 2.192 -0.1990 0.3315 -0.4150 22554TIP3 H129171 8.976 0.739 2.191 0.2023 2.7839 0.6909 22554TIP3 H229172 8.856 0.751 2.100 0.8275 -0.5442 -0.7104 22555TIP3 OH229173 3.049 11.638 2.739 -0.0688 -0.9726 -0.3867 22555TIP3 H129174 2.992 11.622 2.664 -1.1579 0.3999 0.0817 22555TIP3 H229175 3.102 11.713 2.714 -0.1698 -0.7462 0.0561 22556TIP3 OH229176 4.616 5.565 0.534 -0.1944 0.2003 0.1026 22556TIP3 H129177 4.616 5.475 0.566 -0.7095 -0.0209 -0.4956 22556TIP3 H229178 4.667 5.614 0.599 0.9727 -0.7033 -0.1114 22557TIP3 OH229179 11.601 3.631 3.841 0.1167 0.8184 -0.4005 22557TIP3 H129180 11.560 3.590 3.917 2.1797 1.0690 0.9067 22557TIP3 H229181 11.528 3.673 3.795 -1.4090 -0.6185 0.5717 22558TIP3 OH229182 0.678 8.966 9.006 -0.1009 0.4861 0.2477 22558TIP3 H129183 0.741 8.980 9.078 0.7582 -1.9295 0.0584 22558TIP3 H229184 0.592 8.980 9.047 0.3066 -1.6786 2.0811 22559TIP3 OH229185 9.177 9.944 0.956 0.4004 0.4799 -0.3174 22559TIP3 H129186 9.128 9.934 1.037 0.8587 0.3406 -0.0506 22559TIP3 H229187 9.221 10.029 0.964 -1.6941 1.7680 -1.6050 22560TIP3 OH229188 4.542 11.574 1.496 -0.3390 0.7401 -0.1132 22560TIP3 H129189 4.460 11.622 1.507 -1.8677 -1.5496 -0.7748 22560TIP3 H229190 4.580 11.609 1.416 0.5255 3.3281 1.3116 22561TIP3 OH229191 5.055 11.193 8.856 -0.5469 0.2724 -0.3560 22561TIP3 H129192 4.963 11.197 8.827 -1.0562 1.8877 1.2720 22561TIP3 H229193 5.065 11.105 8.892 -2.9327 1.3751 3.6036 22562TIP3 OH229194 2.197 7.965 9.146 -0.4168 0.1219 0.4099 22562TIP3 H129195 2.184 7.978 9.240 -0.1772 -0.9271 0.6048 22562TIP3 H229196 2.134 8.023 9.104 0.3409 1.5618 1.1865 22563TIP3 OH229197 11.818 4.693 7.832 0.0389 -0.1966 -0.2500 22563TIP3 H129198 11.842 4.770 7.883 -2.7568 -0.1632 1.2296 22563TIP3 H229199 11.765 4.727 7.760 -0.5999 -0.6674 -0.0101 22564TIP3 OH229200 2.876 11.536 2.526 0.3230 0.3748 -0.5290 22564TIP3 H129201 2.881 11.454 2.575 0.3101 -0.5586 -2.0112 22564TIP3 H229202 2.782 11.553 2.518 0.3442 1.1257 0.6951 22565TIP3 OH229203 11.352 5.204 8.493 -0.6418 -0.2209 0.5942 22565TIP3 H129204 11.260 5.191 8.469 -0.4451 1.0023 -0.9473 22565TIP3 H229205 11.375 5.289 8.455 1.8731 -1.6349 -1.3246 22566TIP3 OH229206 3.290 9.841 10.722 0.1536 0.4131 -0.2599 22566TIP3 H129207 3.352 9.863 10.792 1.1512 0.4972 -1.1349 22566TIP3 H229208 3.265 9.751 10.739 1.8905 -0.2189 -0.8516 22567TIP3 OH229209 3.417 7.272 1.119 0.1620 -0.4923 0.1663 22567TIP3 H129210 3.365 7.214 1.063 0.9622 0.0533 -1.2110 22567TIP3 H229211 3.356 7.302 1.186 -1.0464 -0.6216 -0.8285 22568TIP3 OH229212 10.664 11.413 1.925 0.2174 -0.0277 0.3270 22568TIP3 H129213 10.657 11.347 1.994 -2.0525 1.1515 1.3279 22568TIP3 H229214 10.588 11.397 1.869 -0.0822 1.3665 0.2937 22569TIP3 OH229215 12.046 6.910 7.878 0.1451 -0.3511 -0.4336 22569TIP3 H129216 12.034 6.918 7.973 -0.3341 0.2194 -0.5325 22569TIP3 H229217 11.991 6.980 7.841 -1.3850 -1.8828 -1.2237 22570TIP3 OH229218 12.084 6.343 1.868 0.0162 -0.0878 0.4222 22570TIP3 H129219 12.032 6.417 1.899 -2.4221 -0.7080 -1.8132 22570TIP3 H229220 12.036 6.266 1.897 0.0900 -0.7027 -0.9846 22571TIP3 OH229221 3.420 1.634 10.807 0.3790 -0.0719 0.5208 22571TIP3 H129222 3.429 1.540 10.792 -0.8812 -0.0523 -0.4858 22571TIP3 H229223 3.368 1.640 10.887 1.1820 -0.2070 1.0692 22572TIP3 OH229224 1.541 6.322 10.766 0.3641 -0.5667 0.4490 22572TIP3 H129225 1.513 6.277 10.847 -0.4478 0.3244 0.6868 22572TIP3 H229226 1.525 6.414 10.784 -0.1987 -0.3826 -0.8779 22573TIP3 OH229227 5.815 8.801 10.709 0.2721 -0.1002 0.4898 22573TIP3 H129228 5.784 8.741 10.776 -0.8216 1.6473 1.6232 22573TIP3 H229229 5.757 8.877 10.715 2.8627 2.0285 0.6075 22574TIP3 OH229230 3.589 9.937 1.049 0.1141 -0.0155 0.1323 22574TIP3 H129231 3.506 9.982 1.033 0.2102 -0.4162 -1.6472 22574TIP3 H229232 3.649 9.974 0.984 0.4392 -2.0492 -0.7824 22575TIP3 OH229233 9.548 11.637 3.403 -0.2939 0.3847 0.1526 22575TIP3 H129234 9.482 11.702 3.427 -0.3077 0.4316 -0.0096 22575TIP3 H229235 9.577 11.600 3.486 1.3716 2.2076 0.4697 22576TIP3 OH229236 11.147 0.124 8.606 0.0483 0.5884 -0.4231 22576TIP3 H129237 11.176 0.086 8.522 -2.5355 -0.6254 -0.8845 22576TIP3 H229238 11.105 0.051 8.651 1.3412 1.2370 1.9766 22577TIP3 OH229239 5.060 3.248 3.343 -0.2637 0.0233 0.8071 22577TIP3 H129240 5.006 3.252 3.422 -0.5519 -1.5720 0.7116 22577TIP3 H229241 5.082 3.340 3.325 -1.0523 0.5029 2.1345 22578TIP3 OH229242 3.620 7.940 8.645 0.3303 0.0028 0.0960 22578TIP3 H129243 3.644 7.989 8.566 -1.4487 0.4101 -0.2184 22578TIP3 H229244 3.664 7.856 8.634 0.1376 0.0571 -1.3395 22579TIP3 OH229245 7.432 6.317 0.755 0.1079 0.1542 0.5962 22579TIP3 H129246 7.428 6.404 0.796 -1.4765 1.2551 -1.7247 22579TIP3 H229247 7.516 6.317 0.708 0.2351 0.3088 0.8199 22580TIP3 OH229248 3.684 2.567 7.419 0.3457 0.7668 -0.3724 22580TIP3 H129249 3.631 2.624 7.363 0.6548 -0.0052 -1.4979 22580TIP3 H229250 3.637 2.483 7.419 0.9735 0.4075 -0.4630 22581TIP3 OH229251 0.051 6.983 9.105 0.3744 0.5460 -0.8807 22581TIP3 H129252 0.102 6.902 9.098 1.0180 0.9538 -0.9219 22581TIP3 H229253 0.043 7.014 9.014 -2.1493 -0.8412 -1.2397 22582TIP3 OH229254 6.906 7.903 3.004 -0.4460 -0.1102 -0.4863 22582TIP3 H129255 6.948 7.941 2.927 -0.1252 -0.9172 -0.7158 22582TIP3 H229256 6.953 7.822 3.020 0.1796 0.5468 1.2033 22583TIP3 OH229257 0.948 10.290 2.950 -0.0830 -0.3675 -0.3766 22583TIP3 H129258 1.026 10.337 2.923 0.5316 -1.8553 -1.3172 22583TIP3 H229259 0.972 10.250 3.033 -0.1368 -0.1557 -0.2572 22584TIP3 OH229260 6.369 3.348 9.326 -0.2020 0.3778 0.1872 22584TIP3 H129261 6.356 3.405 9.402 2.5492 1.0000 0.3175 22584TIP3 H229262 6.325 3.393 9.254 0.2557 1.6962 0.7015 22585TIP3 OH229263 0.368 2.437 2.516 -0.2230 0.8105 0.5918 22585TIP3 H129264 0.380 2.527 2.486 0.9474 0.4840 0.0517 22585TIP3 H229265 0.377 2.443 2.611 0.0880 1.2255 0.5389 22586TIP3 OH229266 0.158 0.865 3.743 -0.8376 -0.6625 -0.3220 22586TIP3 H129267 0.125 0.924 3.675 -1.9284 -1.3768 -0.4452 22586TIP3 H229268 0.187 0.923 3.813 -0.9111 0.0510 -0.8691 22587TIP3 OH229269 1.090 11.412 2.465 -0.6086 0.2210 -0.5217 22587TIP3 H129270 1.183 11.434 2.467 -0.8310 1.3063 -1.2359 22587TIP3 H229271 1.054 11.466 2.394 -1.7045 -0.4970 -0.5336 22588TIP3 OH229272 5.727 3.161 1.827 1.0524 -0.0316 -1.0194 22588TIP3 H129273 5.671 3.238 1.818 0.3907 -0.5456 -1.3725 22588TIP3 H229274 5.775 3.156 1.744 0.9199 -0.1290 -1.0915 22589TIP3 OH229275 5.410 2.533 2.355 -0.2032 -0.0123 0.0956 22589TIP3 H129276 5.421 2.464 2.289 -0.3138 0.4188 -0.3811 22589TIP3 H229277 5.499 2.556 2.380 -0.1761 -1.0270 1.0061 22590TIP3 OH229278 7.031 10.424 9.419 0.0889 -0.3345 0.1638 22590TIP3 H129279 6.939 10.409 9.397 0.7710 -2.7455 -1.4020 22590TIP3 H229280 7.056 10.498 9.364 -0.4874 -0.8179 -0.7948 22591TIP3 OH229281 10.764 6.906 0.449 -0.1097 -0.5205 0.4052 22591TIP3 H129282 10.758 6.828 0.504 -2.2135 0.1540 1.2306 22591TIP3 H229283 10.787 6.872 0.362 1.0468 -1.8273 1.1888 22592TIP3 OH229284 11.333 8.864 0.249 -0.6976 -0.3092 -0.4367 22592TIP3 H129285 11.413 8.887 0.296 0.4864 -0.8843 -2.0864 22592TIP3 H229286 11.332 8.769 0.247 -1.7931 -0.3237 0.1433 22593TIP3 OH229287 4.279 1.886 8.724 0.4694 -0.2078 -0.1515 22593TIP3 H129288 4.211 1.912 8.661 0.1384 -1.0808 -0.1772 22593TIP3 H229289 4.341 1.834 8.673 -0.0080 -1.2540 0.3023 22594TIP3 OH229290 7.545 10.978 1.613 0.3709 -0.3783 0.1103 22594TIP3 H129291 7.502 10.907 1.564 0.1612 -0.6815 0.7241 22594TIP3 H229292 7.492 10.988 1.692 1.4892 -0.8333 0.9324 22595TIP3 OH229293 6.427 3.379 10.877 -0.1942 -0.3122 0.5258 22595TIP3 H129294 6.384 3.463 10.859 -1.7781 -1.2315 -0.2103 22595TIP3 H229295 6.422 3.370 10.972 0.5195 0.6770 0.6748 22596TIP3 OH229296 10.088 5.224 8.671 0.1006 -0.4819 1.0349 22596TIP3 H129297 10.161 5.207 8.612 -2.0135 -0.8523 -1.7097 22596TIP3 H229298 10.070 5.139 8.711 -1.0604 -1.3645 -1.1676 22597TIP3 OH229299 6.853 3.267 1.122 -0.3612 -0.4369 -0.4002 22597TIP3 H129300 6.893 3.184 1.096 -1.9781 -1.6218 0.7708 22597TIP3 H229301 6.868 3.273 1.216 -2.7175 -0.8734 0.0740 22598TIP3 OH229302 0.814 0.899 10.682 -0.1414 0.0458 0.6445 22598TIP3 H129303 0.835 0.825 10.740 -0.3060 -0.9337 -0.4951 22598TIP3 H229304 0.858 0.974 10.722 1.2374 -0.9473 1.0821 22599TIP3 OH229305 8.782 7.295 10.638 0.5233 0.2656 0.2606 22599TIP3 H129306 8.700 7.335 10.664 0.1250 -0.7917 0.6820 22599TIP3 H229307 8.794 7.222 10.700 0.3006 -1.3937 -1.5532 22600TIP3 OH229308 4.988 11.125 9.890 0.2169 -0.2541 -0.2723 22600TIP3 H129309 5.030 11.120 9.975 0.7392 0.6233 -0.4701 22600TIP3 H229310 4.894 11.124 9.909 0.2988 1.8712 0.4801 22601TIP3 OH229311 1.001 1.063 2.289 0.5905 0.0892 -0.7027 22601TIP3 H129312 1.092 1.066 2.320 0.3682 -1.1641 0.1232 22601TIP3 H229313 0.978 1.155 2.276 1.4398 0.5440 0.7494 22602TIP3 OH229314 10.841 11.654 10.279 0.1084 0.8721 0.1376 22602TIP3 H129315 10.747 11.652 10.263 0.2418 0.7349 -0.6472 22602TIP3 H229316 10.851 11.619 10.368 -0.3513 -1.9995 -0.8487 22603TIP3 OH229317 6.382 6.604 9.476 -0.6478 -0.6997 -0.2049 22603TIP3 H129318 6.454 6.642 9.426 0.4168 -2.2916 0.0581 22603TIP3 H229319 6.321 6.572 9.409 -0.2560 -0.9200 -0.4633 22604TIP3 OH229320 11.192 1.431 7.374 -0.8089 0.1564 0.4842 22604TIP3 H129321 11.123 1.496 7.363 0.1709 1.2573 0.5879 22604TIP3 H229322 11.183 1.402 7.465 -1.0106 0.4409 0.5566 22605TIP3 OH229323 7.152 9.501 7.455 0.1201 0.1306 0.3578 22605TIP3 H129324 7.122 9.447 7.382 0.9220 -0.6360 0.5657 22605TIP3 H229325 7.072 9.528 7.500 -0.3385 -0.0952 -0.3108 22606TIP3 OH229326 10.626 10.055 3.837 -0.4077 0.1994 0.4623 22606TIP3 H129327 10.649 10.017 3.752 -1.8528 0.4938 -0.0853 22606TIP3 H229328 10.615 9.980 3.895 2.1130 0.0373 0.8565 22607TIP3 OH229329 3.292 11.395 4.052 -0.1963 -0.3115 -0.3806 22607TIP3 H129330 3.351 11.327 4.085 -1.0132 -1.6695 -1.6091 22607TIP3 H229331 3.311 11.399 3.959 -4.4442 -3.5175 -1.7182 22608TIP3 OH229332 6.031 9.880 9.339 0.2268 -0.3006 -0.3964 22608TIP3 H129333 6.038 9.973 9.360 0.1348 -0.4158 0.1840 22608TIP3 H229334 5.954 9.850 9.388 -0.5259 -0.4146 -1.6015 22609TIP3 OH229335 0.813 2.694 9.720 0.2717 1.1090 0.3408 22609TIP3 H129336 0.821 2.604 9.751 1.8130 0.8169 -0.7722 22609TIP3 H229337 0.902 2.730 9.730 0.0485 1.9943 -0.7037 22610TIP3 OH229338 2.984 3.124 9.965 0.1966 -0.7197 -0.1393 22610TIP3 H129339 2.939 3.065 10.025 -4.6566 -0.1501 -2.6999 22610TIP3 H229340 2.989 3.207 10.012 0.9727 -1.4437 1.1059 22611TIP3 OH229341 5.704 4.563 8.908 -0.8995 -0.1223 0.2481 22611TIP3 H129342 5.667 4.580 8.821 -0.1836 0.1720 -0.0105 22611TIP3 H229343 5.789 4.607 8.906 -1.1572 0.4635 1.3360 22612TIP3 OH229344 3.765 4.515 9.627 -1.0407 0.2673 -0.2229 22612TIP3 H129345 3.823 4.483 9.558 -0.6147 1.0525 -0.2399 22612TIP3 H229346 3.685 4.463 9.617 -0.0477 -1.4181 0.3404 22613TIP3 OH229347 3.819 12.076 1.620 -0.8162 0.0936 -0.7032 22613TIP3 H129348 3.839 12.026 1.542 -0.7566 -1.5666 0.3239 22613TIP3 H229349 3.760 12.145 1.590 1.0696 0.9904 -2.5980 22614TIP3 OH229350 10.999 10.182 1.376 -0.1992 -0.1868 0.1527 22614TIP3 H129351 10.957 10.142 1.300 -2.0970 0.7898 0.6109 22614TIP3 H229352 10.931 10.238 1.413 2.0596 2.9848 -0.0843 22615TIP3 OH229353 9.237 5.692 3.188 0.1077 0.0714 0.3524 22615TIP3 H129354 9.144 5.677 3.204 0.5253 -2.3237 0.9511 22615TIP3 H229355 9.269 5.733 3.268 -0.2404 -0.0859 0.5743 22616TIP3 OH229356 6.857 7.777 10.882 0.5349 -0.1878 0.6337 22616TIP3 H129357 6.808 7.838 10.827 2.5664 -0.7155 -1.9711 22616TIP3 H229358 6.810 7.694 10.874 0.8391 -0.2722 -0.4082 22617TIP3 OH229359 1.466 0.369 7.977 -0.1413 0.2079 0.9223 22617TIP3 H129360 1.413 0.373 8.057 -0.5795 1.7049 0.5947 22617TIP3 H229361 1.464 0.459 7.943 0.4874 -0.2847 -0.4833 22618TIP3 OH229362 1.321 6.947 1.757 -0.6047 -0.4670 -0.1101 22618TIP3 H129363 1.394 7.008 1.751 -1.3987 0.5067 -0.2397 22618TIP3 H229364 1.326 6.894 1.678 -1.0372 0.7735 -1.0107 22619TIP3 OH229365 12.149 9.386 9.400 -0.5855 -0.4373 -0.3418 22619TIP3 H129366 0.042 9.346 9.338 -0.7397 0.1771 -0.8919 22619TIP3 H229367 12.119 9.466 9.357 -1.1351 -0.2984 0.2828 22620TIP3 OH229368 1.865 5.845 9.586 0.0941 0.4140 -0.5168 22620TIP3 H129369 1.884 5.794 9.507 0.7712 -0.2593 0.0644 22620TIP3 H229370 1.771 5.861 9.582 -0.2178 -1.2127 -0.5481 22621TIP3 OH229371 8.732 2.319 10.046 -0.5137 0.1580 0.0404 22621TIP3 H129372 8.668 2.269 9.996 -1.3544 0.9871 0.2659 22621TIP3 H229373 8.794 2.253 10.078 -0.2706 -0.4649 -1.5876 22622TIP3 OH229374 7.585 2.856 3.709 0.2358 -0.4449 0.0601 22622TIP3 H129375 7.537 2.776 3.691 0.7493 -0.4106 -1.6448 22622TIP3 H229376 7.580 2.867 3.804 -0.2909 -2.1972 0.2587 22623TIP3 OH229377 11.395 0.476 10.499 -0.4325 -0.3883 0.1085 22623TIP3 H129378 11.400 0.565 10.533 -0.1090 -1.5821 3.5727 22623TIP3 H229379 11.462 0.428 10.548 -1.2221 -2.7493 -0.9788 22624TIP3 OH229380 9.846 5.220 8.854 -0.3406 -0.3051 0.3252 22624TIP3 H129381 9.921 5.204 8.798 1.0307 0.4548 1.8798 22624TIP3 H229382 9.822 5.133 8.887 -1.5201 -0.8509 -1.7701 22625TIP3 OH229383 3.006 3.577 0.811 -0.2067 -0.0706 -0.3332 22625TIP3 H129384 3.020 3.612 0.899 0.3437 1.3665 -0.9491 22625TIP3 H229385 3.077 3.616 0.759 -0.8648 -0.4200 -1.5275 22626TIP3 OH229386 5.423 5.038 2.326 0.0234 -0.3664 0.1596 22626TIP3 H129387 5.401 4.989 2.405 -0.6749 1.5485 1.2022 22626TIP3 H229388 5.498 5.093 2.351 0.5175 -0.5521 -0.8541 22627TIP3 OH229389 3.153 5.825 2.524 0.0844 0.5725 0.7688 22627TIP3 H129390 3.099 5.895 2.488 -1.6446 -1.1983 -0.2398 22627TIP3 H229391 3.095 5.777 2.584 1.3367 0.1737 1.7228 22628TIP3 OH229392 7.754 9.308 1.473 -0.1415 -0.6712 -0.3679 22628TIP3 H129393 7.680 9.249 1.484 -0.2933 -0.5278 -0.5947 22628TIP3 H229394 7.755 9.361 1.553 -0.4586 -0.4857 -0.4826 22629TIP3 OH229395 2.790 2.246 0.065 0.0468 -0.4368 0.2824 22629TIP3 H129396 2.705 2.255 0.023 -0.7787 0.8288 2.0914 22629TIP3 H229397 2.790 2.158 0.102 -0.0858 -0.7699 -0.4937 22630TIP3 OH229398 1.223 0.935 9.050 0.3960 -0.3467 0.0484 22630TIP3 H129399 1.255 0.999 8.987 -0.0427 -0.4016 -0.2394 22630TIP3 H229400 1.222 0.852 9.001 2.5331 -0.9317 0.8933 22631TIP3 OH229401 7.794 0.462 0.512 -0.6200 -0.0027 -0.3156 22631TIP3 H129402 7.855 0.524 0.472 -2.1092 0.3166 -2.2504 22631TIP3 H229403 7.849 0.403 0.563 1.0168 1.8330 0.1525 22632TIP3 OH229404 1.292 10.240 11.043 -0.3034 -0.5989 0.2212 22632TIP3 H129405 1.281 10.192 10.962 -0.8555 -0.3803 0.1626 22632TIP3 H229406 1.385 10.262 11.046 -0.6144 1.1822 -1.3754 22633TIP3 OH229407 1.681 2.101 9.113 -0.2565 0.3711 0.0237 22633TIP3 H129408 1.762 2.062 9.079 0.1755 1.5343 -0.3285 22633TIP3 H229409 1.664 2.054 9.195 0.1881 -0.6091 -0.4318 22634TIP3 OH229410 1.657 8.543 10.931 -0.6371 -0.1169 0.6254 22634TIP3 H129411 1.715 8.546 10.855 -0.4612 0.6156 0.7862 22634TIP3 H229412 1.569 8.552 10.894 -0.4754 1.5735 0.6033 22635TIP3 OH229413 2.009 10.585 8.497 -0.0655 -0.1227 -0.2608 22635TIP3 H129414 2.003 10.679 8.482 -0.7632 -0.0999 0.1015 22635TIP3 H229415 2.098 10.562 8.472 0.3725 0.7778 0.4188 22636TIP3 OH229416 0.795 0.193 9.331 0.1310 0.0114 0.2192 22636TIP3 H129417 0.887 0.185 9.309 -0.6445 -1.8895 -2.9282 22636TIP3 H229418 0.777 0.118 9.387 0.4968 0.4950 1.0018 22637TIP3 OH229419 3.899 7.144 2.822 -0.1158 -0.0303 -0.7150 22637TIP3 H129420 3.930 7.087 2.751 -1.4056 -4.2015 1.7023 22637TIP3 H229421 3.808 7.162 2.801 0.3993 1.6658 -1.6832 22638TIP3 OH229422 9.623 9.747 3.035 0.8388 0.8979 -0.1396 22638TIP3 H129423 9.629 9.651 3.038 0.3825 0.7470 -2.1744 22638TIP3 H229424 9.531 9.766 3.053 0.6811 0.8488 -0.8480 22639TIP3 OH229425 1.463 7.372 8.937 -0.5173 -0.3226 -0.2686 22639TIP3 H129426 1.496 7.362 8.847 -1.0705 -1.0297 -0.4066 22639TIP3 H229427 1.454 7.282 8.968 -0.4173 -0.0796 0.4730 22640TIP3 OH229428 11.203 3.557 8.616 0.3912 -0.3484 -0.5019 22640TIP3 H129429 11.204 3.478 8.670 -1.5955 0.4685 0.8790 22640TIP3 H229430 11.287 3.599 8.633 0.5205 -1.0088 0.5700 22641TIP3 OH229431 7.151 4.786 0.920 -0.1311 -0.1747 0.4095 22641TIP3 H129432 7.129 4.719 0.986 0.2146 1.1399 1.9182 22641TIP3 H229433 7.071 4.836 0.909 -0.3915 -0.8189 -0.7276 22642TIP3 OH229434 1.222 5.940 9.341 -0.1027 0.3529 0.2665 22642TIP3 H129435 1.295 5.879 9.341 -1.2080 -1.1281 2.6715 22642TIP3 H229436 1.150 5.892 9.300 0.1333 1.7301 -1.9199 22643TIP3 OH229437 3.864 10.124 2.112 -0.2929 0.5171 -0.2391 22643TIP3 H129438 3.939 10.069 2.134 -0.6559 -0.0747 -0.4596 22643TIP3 H229439 3.793 10.090 2.167 -0.2360 1.5129 0.4758 22644TIP3 OH229440 6.442 3.037 0.057 0.4763 0.4465 -0.5829 22644TIP3 H129441 6.354 3.015 0.026 -0.3746 3.0811 -0.2829 22644TIP3 H229442 6.433 3.038 0.153 0.8860 0.5041 -0.5465 22645TIP3 OH229443 3.017 11.013 2.655 0.3218 -0.2058 -0.5002 22645TIP3 H129444 3.051 10.942 2.600 -1.2473 -2.1197 0.8795 22645TIP3 H229445 2.947 10.973 2.706 -0.6828 2.3851 0.3096 22646TIP3 OH229446 8.651 11.358 9.744 0.0719 -0.2658 0.0263 22646TIP3 H129447 8.729 11.303 9.755 0.8180 0.7356 -0.1418 22646TIP3 H229448 8.636 11.396 9.830 -1.5014 -2.0405 0.6186 22647TIP3 OH229449 7.067 1.502 1.771 0.4344 0.4557 0.3001 22647TIP3 H129450 6.992 1.528 1.717 -1.2012 -0.1155 2.1857 22647TIP3 H229451 7.032 1.497 1.860 2.2147 -1.8015 0.9794 22648TIP3 OH229452 6.525 3.417 10.251 -0.6422 -0.3313 0.3037 22648TIP3 H129453 6.435 3.395 10.277 -0.9139 1.3948 0.9302 22648TIP3 H229454 6.526 3.402 10.156 -1.9686 0.8021 0.0821 22649TIP3 OH229455 4.891 7.003 10.017 -0.1101 -0.4865 0.2072 22649TIP3 H129456 4.811 6.977 10.063 -0.3275 1.7435 1.2388 22649TIP3 H229457 4.886 6.959 9.933 -2.3035 -0.6083 0.3469 22650TIP3 OH229458 6.149 8.841 10.804 -0.1695 -0.2510 0.2167 22650TIP3 H129459 6.085 8.908 10.830 1.0044 0.3938 1.5645 22650TIP3 H229460 6.233 8.885 10.812 0.4834 -1.1149 -1.4528 22651TIP3 OH229461 4.413 11.291 2.254 -0.1034 -0.2961 -0.1845 22651TIP3 H129462 4.496 11.244 2.251 -0.1610 -0.4588 0.6107 22651TIP3 H229463 4.404 11.330 2.167 0.6953 -0.4647 -0.3449 22652TIP3 OH229464 8.913 4.375 1.987 -0.2978 -0.0478 0.4817 22652TIP3 H129465 8.878 4.368 2.075 0.0771 0.3391 0.6647 22652TIP3 H229466 8.886 4.462 1.957 -0.8640 -0.3713 0.0160 22653TIP3 OH229467 2.331 4.776 8.020 -0.2849 -0.1813 -0.3362 22653TIP3 H129468 2.398 4.844 8.012 0.6599 -0.9703 0.5297 22653TIP3 H229469 2.276 4.805 8.093 -0.0260 -0.2188 -0.1244 22654TIP3 OH229470 8.205 5.782 3.719 0.0313 0.1284 -0.9050 22654TIP3 H129471 8.263 5.712 3.750 0.0550 0.4942 -0.1131 22654TIP3 H229472 8.246 5.863 3.748 -1.8564 0.3465 1.4782 22655TIP3 OH229473 1.842 1.432 9.908 -0.0184 0.3877 -0.2590 22655TIP3 H129474 1.853 1.429 9.813 0.0486 1.6674 -0.3058 22655TIP3 H229475 1.890 1.510 9.936 0.2390 -0.1539 0.8733 22656TIP3 OH229476 6.144 4.019 2.051 -0.6685 0.1431 -0.9246 22656TIP3 H129477 6.077 4.086 2.065 -1.7168 -1.3209 1.6752 22656TIP3 H229478 6.216 4.046 2.108 -0.4439 -0.0988 -1.0964 22657TIP3 OH229479 8.475 1.449 9.495 -0.1151 -0.7242 -0.4408 22657TIP3 H129480 8.511 1.510 9.431 0.0413 0.6396 0.8953 22657TIP3 H229481 8.447 1.374 9.443 2.3714 -0.8116 -1.8140 22658TIP3 OH229482 8.770 9.168 8.743 0.4640 -0.2899 -0.0333 22658TIP3 H129483 8.767 9.089 8.796 -1.0278 -0.3004 -0.0874 22658TIP3 H229484 8.758 9.137 8.653 -1.2399 0.0448 0.0423 22659TIP3 OH229485 8.640 7.727 1.584 -0.3435 0.1623 0.6494 22659TIP3 H129486 8.640 7.792 1.514 -0.2344 -0.2320 0.2771 22659TIP3 H229487 8.689 7.769 1.655 -0.9726 0.7986 0.7222 22660TIP3 OH229488 9.471 5.350 8.651 -1.3681 -0.0308 0.2632 22660TIP3 H129489 9.507 5.344 8.562 0.5467 1.2261 0.8890 22660TIP3 H229490 9.465 5.259 8.681 -0.8379 -0.3941 -0.7048 22661TIP3 OH229491 5.049 2.376 0.201 0.0782 -0.1827 0.0778 22661TIP3 H129492 5.073 2.356 0.110 -0.6827 -0.0937 -0.1481 22661TIP3 H229493 5.085 2.303 0.252 0.9657 0.0268 -0.2186 22662TIP3 OH229494 3.678 0.087 9.875 -0.5252 0.5595 0.0488 22662TIP3 H129495 3.713 0.139 9.947 -0.7465 -1.0230 1.3793 22662TIP3 H229496 3.674 0.147 9.800 1.9419 1.6308 0.7030 22663TIP3 OH229497 3.436 5.222 2.262 0.5250 0.2741 0.5232 22663TIP3 H129498 3.465 5.308 2.292 2.7159 0.1542 -1.0564 22663TIP3 H229499 3.418 5.233 2.169 0.9575 -1.0030 0.2680 22664TIP3 OH229500 5.839 10.673 1.481 -0.1167 -0.1017 0.0646 22664TIP3 H129501 5.926 10.634 1.472 -0.6149 -1.1280 -0.4946 22664TIP3 H229502 5.797 10.660 1.396 -1.9933 -2.6350 1.2184 22665TIP3 OH229503 11.758 10.693 1.842 -0.2673 -0.1958 -1.1624 22665TIP3 H129504 11.695 10.710 1.912 0.5636 2.4568 -0.9610 22665TIP3 H229505 11.737 10.759 1.775 0.8036 -0.8108 -2.1319 22666TIP3 OH229506 0.335 0.691 2.102 0.2976 -0.2944 -0.6620 22666TIP3 H129507 0.323 0.607 2.057 -1.4277 -0.5038 0.1127 22666TIP3 H229508 0.298 0.677 2.189 -2.2796 1.9384 -1.2864 22667TIP3 OH229509 7.488 0.798 3.467 -0.0997 -0.9110 -0.1647 22667TIP3 H129510 7.535 0.863 3.519 -0.0177 0.4708 -1.8814 22667TIP3 H229511 7.556 0.744 3.428 -0.0796 -0.7911 -0.2944 22668TIP3 OH229512 11.931 6.936 5.945 -0.0437 0.5467 -0.6162 22668TIP3 H129513 11.988 6.860 5.954 0.2153 0.3291 -3.2325 22668TIP3 H229514 11.847 6.900 5.915 -1.4390 0.9437 2.4094 22669TIP3 OH229515 3.810 6.876 1.649 -0.2262 -0.0074 0.2516 22669TIP3 H129516 3.780 6.871 1.558 2.0385 0.7256 -0.6162 22669TIP3 H229517 3.738 6.918 1.696 -1.4943 -0.5048 -1.1754 22670TIP3 OH229518 10.494 1.465 7.331 0.4814 -0.0853 -0.1800 22670TIP3 H129519 10.479 1.389 7.387 0.1625 1.1213 1.4514 22670TIP3 H229520 10.431 1.456 7.260 -1.3031 -0.1093 1.3247 22671TIP3 OH229521 8.998 11.700 8.193 0.3619 0.5887 0.1738 22671TIP3 H129522 9.001 11.613 8.233 -1.0385 -0.0394 -0.9679 22671TIP3 H229523 9.052 11.754 8.250 2.1951 -1.2447 0.3189 22672TIP3 OH229524 4.933 7.528 2.527 0.7729 -0.4773 0.1759 22672TIP3 H129525 4.960 7.515 2.436 0.6442 -2.0982 0.3335 22672TIP3 H229526 4.998 7.588 2.563 1.9256 -1.2961 -0.4861 22673TIP3 OH229527 8.000 7.673 0.510 -0.3196 0.1072 0.1223 22673TIP3 H129528 7.966 7.731 0.442 0.3011 1.5504 0.9956 22673TIP3 H229529 7.923 7.646 0.560 -0.6566 -0.1287 -0.5157 22674TIP3 OH229530 7.745 1.326 0.754 0.2924 -0.7655 -1.1051 22674TIP3 H129531 7.685 1.266 0.799 0.1412 -1.0779 -1.7159 22674TIP3 H229532 7.688 1.390 0.712 0.4734 0.3134 0.2025 22675TIP3 OH229533 8.474 8.560 0.086 -0.1791 -0.1346 -0.1199 22675TIP3 H129534 8.394 8.524 0.047 -0.3626 -0.8606 0.8948 22675TIP3 H229535 8.445 8.600 0.168 0.6513 -1.5126 0.8868 22676TIP3 OH229536 1.095 4.347 9.057 -0.0564 0.2517 0.2690 22676TIP3 H129537 1.113 4.441 9.067 3.5568 -0.3600 0.6813 22676TIP3 H229538 1.158 4.304 9.114 1.2081 -2.5439 -2.8899 22677TIP3 OH229539 2.396 8.321 9.482 0.1343 -0.4672 -0.2443 22677TIP3 H129540 2.396 8.366 9.567 1.4703 -0.5262 -0.1839 22677TIP3 H229541 2.381 8.229 9.504 -1.6358 -0.2203 -0.2842 22678TIP3 OH229542 0.001 10.789 0.878 -0.0769 0.1962 -0.0120 22678TIP3 H129543 0.051 10.724 0.928 -0.1099 0.7064 0.6946 22678TIP3 H229544 0.040 10.788 0.791 -1.8130 -2.7922 -0.9192 22679TIP3 OH229545 6.373 11.768 3.526 -0.1970 0.3798 -0.2798 22679TIP3 H129546 6.435 11.722 3.469 0.1761 0.0293 0.4039 22679TIP3 H229547 6.360 11.710 3.600 -0.3040 1.0445 0.2347 22680TIP3 OH229548 3.113 11.685 9.509 0.1385 -0.1511 -0.5117 22680TIP3 H129549 3.141 11.770 9.475 0.4104 1.0624 2.4630 22680TIP3 H229550 3.137 11.686 9.601 -2.8295 -2.1471 0.4416 22681TIP3 OH229551 5.013 3.018 8.246 -0.0074 -0.1487 -0.7605 22681TIP3 H129552 5.060 3.100 8.255 -1.0993 0.3893 0.3670 22681TIP3 H229553 5.077 2.951 8.272 -0.3172 0.6940 2.7057 22682TIP3 OH229554 1.318 5.677 10.547 -0.4793 0.1133 0.3422 22682TIP3 H129555 1.352 5.613 10.610 -0.1635 -0.5484 -0.4972 22682TIP3 H229556 1.290 5.625 10.472 1.0350 1.0421 -0.9186 22683TIP3 OH229557 2.248 8.311 3.059 0.1388 0.2606 0.2250 22683TIP3 H129558 2.189 8.248 3.018 0.1577 1.0729 -1.1360 22683TIP3 H229559 2.203 8.337 3.140 0.0918 -1.3857 0.7551 22684TIP3 OH229560 2.254 7.214 0.229 0.2559 -0.2132 -0.1094 22684TIP3 H129561 2.232 7.305 0.251 0.7041 -0.1007 -0.1139 22684TIP3 H229562 2.344 7.219 0.196 0.7413 -0.8391 1.0937 22685TIP3 OH229563 11.430 10.709 1.262 -0.2243 -0.1073 0.1585 22685TIP3 H129564 11.422 10.684 1.170 0.8799 -1.3223 0.3709 22685TIP3 H229565 11.496 10.778 1.261 -0.0973 -0.2273 0.0561 22686TIP3 OH229566 1.012 6.965 0.182 -0.7537 0.5209 -0.1877 22686TIP3 H129567 1.078 6.988 0.117 -0.5754 -0.3421 -0.3266 22686TIP3 H229568 1.061 6.922 0.252 -1.2413 -0.9098 -0.6834 22687TIP3 OH229569 9.018 7.348 9.212 -0.3826 -0.6610 0.2078 22687TIP3 H129570 9.088 7.283 9.210 -0.2866 -0.6542 1.8911 22687TIP3 H229571 9.063 7.432 9.214 -0.4861 -0.5821 -0.4337 22688TIP3 OH229572 5.248 10.461 7.343 0.3386 -0.2520 0.0093 22688TIP3 H129573 5.290 10.507 7.270 -0.6036 -0.6845 -0.8160 22688TIP3 H229574 5.312 10.468 7.415 0.9637 0.8160 -0.6181 22689TIP3 OH229575 10.968 7.599 8.549 0.2990 -0.9336 0.4923 22689TIP3 H129576 11.040 7.632 8.602 0.0134 0.0800 0.2827 22689TIP3 H229577 10.963 7.506 8.569 1.4175 -0.9411 0.7940 22690TIP3 OH229578 2.582 2.850 9.670 -0.3767 0.4101 -1.1861 22690TIP3 H129579 2.544 2.937 9.684 -0.0695 0.2394 1.1817 22690TIP3 H229580 2.508 2.790 9.679 -0.1137 0.2723 0.4028 22691TIP3 OH229581 2.106 2.103 3.399 -0.1993 -0.3276 -0.7193 22691TIP3 H129582 2.037 2.145 3.449 0.3453 -0.3391 0.0662 22691TIP3 H229583 2.062 2.066 3.323 -1.1382 -0.7210 -0.0119 22692TIP3 OH229584 0.881 0.034 1.573 -0.2706 0.1911 -0.0397 22692TIP3 H129585 0.801 0.084 1.556 -0.2587 -0.0764 -0.9399 22692TIP3 H229586 0.855 12.111 1.559 -0.3913 -0.1102 1.9798 22693TIP3 OH229587 1.479 8.181 10.125 0.2629 -0.0228 -0.3366 22693TIP3 H129588 1.431 8.098 10.129 -2.7352 1.4059 -2.4241 22693TIP3 H229589 1.434 8.238 10.187 -0.5138 1.1979 -1.9392 22694TIP3 OH229590 1.896 2.755 1.232 -0.2400 0.0113 -1.0172 22694TIP3 H129591 1.932 2.693 1.295 2.6960 1.9269 -0.5858 22694TIP3 H229592 1.802 2.757 1.250 0.3744 0.0902 3.0167 22695TIP3 OH229593 1.776 2.972 7.206 0.5563 0.5685 0.2187 22695TIP3 H129594 1.795 3.065 7.221 1.7878 0.5524 -1.0692 22695TIP3 H229595 1.682 2.965 7.221 0.1250 2.3761 -1.2211 22696TIP3 OH229596 0.731 4.978 11.002 -0.5711 0.2885 0.4949 22696TIP3 H129597 0.805 5.004 10.948 0.1010 0.4714 1.4665 22696TIP3 H229598 0.704 4.893 10.967 3.1305 -2.1969 2.9315 22697TIP3 OH229599 5.288 8.703 10.736 0.3017 -0.6342 -0.2549 22697TIP3 H129600 5.299 8.616 10.774 -2.2081 -0.5415 0.8828 22697TIP3 H229601 5.346 8.703 10.659 2.6671 -2.1631 1.4002 22698TIP3 OH229602 0.244 3.465 0.746 0.3829 0.7148 -0.0512 22698TIP3 H129603 0.282 3.474 0.834 -0.0019 1.2140 0.0721 22698TIP3 H229604 0.248 3.372 0.728 0.2748 0.5777 0.5909 22699TIP3 OH229605 3.203 6.525 10.684 -0.9915 0.6616 -0.4260 22699TIP3 H129606 3.110 6.533 10.662 -0.7432 -0.0288 -1.8416 22699TIP3 H229607 3.242 6.483 10.608 0.5193 1.0695 0.0888 22700TIP3 OH229608 11.466 7.820 3.567 0.0970 0.3530 -0.0577 22700TIP3 H129609 11.502 7.834 3.480 0.9492 -0.9949 0.0344 22700TIP3 H229610 11.508 7.739 3.597 -1.2551 0.0096 1.0287 22701TIP3 OH229611 10.817 11.160 8.183 0.0665 -0.2125 -0.3720 22701TIP3 H129612 10.778 11.150 8.270 0.1595 0.4911 -0.2411 22701TIP3 H229613 10.893 11.103 8.184 -0.1333 -0.4824 -0.1164 22702TIP3 OH229614 3.040 0.558 11.036 -0.0490 0.6106 0.4483 22702TIP3 H129615 3.034 0.477 10.985 -1.2288 0.0860 1.3665 22702TIP3 H229616 3.078 0.621 10.976 1.2244 -0.7062 -0.1889 22703TIP3 OH229617 5.808 11.387 0.359 -0.8726 -0.2588 0.1966 22703TIP3 H129618 5.806 11.320 0.290 0.4213 -1.5374 1.3155 22703TIP3 H229619 5.823 11.469 0.313 -0.6799 -0.9963 -1.0983 22704TIP3 OH229620 2.419 2.355 3.384 0.3657 -0.3244 -0.7467 22704TIP3 H129621 2.512 2.334 3.379 0.8026 1.6003 -1.3901 22704TIP3 H229622 2.407 2.389 3.473 0.1096 -1.1426 -0.4502 22705TIP3 OH229623 4.654 2.207 1.051 -0.3905 0.2307 0.6837 22705TIP3 H129624 4.615 2.197 0.964 1.4091 1.5360 -0.3241 22705TIP3 H229625 4.658 2.117 1.085 -0.4558 -0.4002 -0.8819 22706TIP3 OH229626 1.268 8.771 10.275 0.4238 0.0931 0.1832 22706TIP3 H129627 1.261 8.862 10.303 0.9848 0.6479 -1.3933 22706TIP3 H229628 1.203 8.762 10.205 0.3273 -0.7463 0.3645 22707TIP3 OH229629 10.921 10.723 1.355 0.4216 -0.5414 0.2619 22707TIP3 H129630 11.013 10.734 1.331 0.7582 1.3483 2.0705 22707TIP3 H229631 10.922 10.715 1.451 -1.3455 1.0022 0.4758 22708TIP3 OH229632 3.696 10.757 2.592 0.0489 0.4293 0.4061 22708TIP3 H129633 3.624 10.699 2.616 1.2054 -1.9344 -1.3968 22708TIP3 H229634 3.775 10.705 2.608 1.0516 0.4556 -3.4755 22709TIP3 OH229635 1.284 7.763 7.739 0.0283 -0.4199 -0.1639 22709TIP3 H129636 1.220 7.694 7.762 -1.7418 1.0358 -0.4870 22709TIP3 H229637 1.319 7.735 7.654 -1.3956 -0.4693 -0.7659 22710TIP3 OH229638 4.329 9.595 2.877 0.7007 -0.2342 0.0559 22710TIP3 H129639 4.386 9.543 2.821 1.0963 0.2091 0.0414 22710TIP3 H229640 4.389 9.644 2.933 0.3259 0.0802 0.1873 22711TIP3 OH229641 5.226 1.804 2.805 -0.0574 -0.3916 0.7741 22711TIP3 H129642 5.145 1.783 2.759 -0.4126 -1.3635 1.7793 22711TIP3 H229643 5.248 1.893 2.777 -1.2218 -0.2847 0.1386 22712TIP3 OH229644 3.170 8.724 1.887 0.0835 -0.0314 0.7035 22712TIP3 H129645 3.104 8.664 1.922 -0.9888 1.5996 1.5898 22712TIP3 H229646 3.157 8.722 1.792 1.0305 -2.2300 0.5556 22713TIP3 OH229647 1.271 0.828 1.825 -0.0973 0.4811 0.2492 22713TIP3 H129648 1.206 0.892 1.796 -0.3915 0.3065 0.5080 22713TIP3 H229649 1.220 0.763 1.873 0.4307 0.9647 1.4933 22714TIP3 OH229650 6.476 3.494 2.453 -0.3819 0.3679 0.3573 22714TIP3 H129651 6.521 3.543 2.385 -0.1350 -0.5001 -0.1131 22714TIP3 H229652 6.542 3.481 2.521 -0.2190 0.0260 0.1385 22715TIP3 OH229653 4.270 5.434 10.951 -0.5270 -0.5089 -0.5462 22715TIP3 H129654 4.328 5.484 10.894 0.9176 -0.6170 0.7545 22715TIP3 H229655 4.259 5.489 11.029 -0.7192 -1.2548 -0.0316 22716TIP3 OH229656 10.743 10.575 2.475 0.2039 -0.0467 -0.5347 22716TIP3 H129657 10.761 10.481 2.489 -0.7244 0.0870 2.2404 22716TIP3 H229658 10.764 10.615 2.559 0.1543 2.2007 -1.5415 22717TIP3 OH229659 3.612 11.897 1.688 -0.1639 0.0088 0.1185 22717TIP3 H129660 3.524 11.933 1.676 -0.0947 0.1718 0.1027 22717TIP3 H229661 3.669 11.974 1.692 -0.1197 -0.0561 0.9701 22718TIP3 OH229662 10.328 6.755 9.035 -0.7001 0.2712 0.0243 22718TIP3 H129663 10.378 6.831 9.006 -1.3395 0.2771 -1.1085 22718TIP3 H229664 10.385 6.681 9.017 -0.8828 0.3207 -0.8222 22719TIP3 OH229665 5.853 2.354 4.148 0.3187 -0.8812 0.1657 22719TIP3 H129666 5.786 2.350 4.217 -0.4704 -2.3061 -0.6546 22719TIP3 H229667 5.822 2.423 4.089 0.4149 -0.4354 0.6282 22720TIP3 OH229668 11.501 10.318 0.734 -0.3805 0.1856 -0.1986 22720TIP3 H129669 11.490 10.256 0.806 0.4648 0.2400 -0.0108 22720TIP3 H229670 11.541 10.395 0.774 -2.6508 1.4143 -0.1729 22721TIP3 OH229671 1.205 1.827 2.667 -0.1948 0.0993 0.9063 22721TIP3 H129672 1.281 1.773 2.643 1.4547 2.3974 0.6615 22721TIP3 H229673 1.168 1.854 2.582 0.1992 0.9345 0.9917 22722TIP3 OH229674 7.251 5.580 0.608 0.0694 -0.3440 -0.5359 22722TIP3 H129675 7.224 5.609 0.521 -0.5261 3.1118 0.6224 22722TIP3 H229676 7.174 5.537 0.644 -1.1992 1.9848 -0.2801 22723TIP3 OH229677 4.229 1.732 9.562 -0.0105 -0.3483 -0.9159 22723TIP3 H129678 4.266 1.820 9.567 -1.4281 0.2657 -0.5156 22723TIP3 H229679 4.165 1.729 9.633 0.1646 -1.7942 -0.7803 22724TIP3 OH229680 6.589 11.606 2.190 1.0327 0.3717 0.0796 22724TIP3 H129681 6.657 11.673 2.206 0.2053 1.6797 -1.6027 22724TIP3 H229682 6.519 11.628 2.251 1.2858 0.2462 0.4184 22725TIP3 OH229683 6.002 9.594 2.000 0.3847 0.0438 0.1016 22725TIP3 H129684 5.937 9.588 2.070 1.1456 0.2064 0.8228 22725TIP3 H229685 6.066 9.526 2.020 0.4564 -0.1096 -0.6072 22726TIP3 OH229686 7.779 7.867 8.791 0.0508 -0.3286 0.2752 22726TIP3 H129687 7.848 7.872 8.725 0.0032 -2.5484 -0.0425 22726TIP3 H229688 7.698 7.871 8.741 -0.0114 -0.0841 0.3980 22727TIP3 OH229689 3.495 8.215 0.970 0.1254 -0.6280 0.2225 22727TIP3 H129690 3.550 8.155 1.020 -0.5788 -1.6356 -0.1841 22727TIP3 H229691 3.533 8.216 0.882 -0.9458 -1.9960 -0.3024 22728TIP3 OH229692 8.186 9.762 7.969 0.4850 0.5194 -0.1609 22728TIP3 H129693 8.096 9.752 8.001 0.2596 -0.1116 -0.9767 22728TIP3 H229694 8.229 9.815 8.037 -1.2716 3.5057 -1.1661 22729TIP3 OH229695 4.895 2.644 9.242 -0.2197 -0.6746 -0.5074 22729TIP3 H129696 4.961 2.607 9.183 -0.8563 -1.5818 -0.6780 22729TIP3 H229697 4.856 2.716 9.193 -0.3411 -1.0476 -0.9649 22730TIP3 OH229698 6.202 3.450 2.540 0.2688 -0.5081 -0.2602 22730TIP3 H129699 6.155 3.521 2.585 -0.8336 -2.0732 1.1887 22730TIP3 H229700 6.288 3.487 2.522 0.3260 0.6850 2.0068 22731TIP3 OH229701 6.530 8.800 7.680 -0.0593 0.1872 0.6926 22731TIP3 H129702 6.588 8.725 7.693 -0.2647 -0.1481 -0.2083 22731TIP3 H229703 6.583 8.865 7.634 -0.2605 0.0462 0.2483 22732TIP3 OH229704 0.684 4.850 2.656 0.8374 0.5276 -0.1425 22732TIP3 H129705 0.777 4.849 2.679 0.6454 0.5547 0.6648 22732TIP3 H229706 0.659 4.758 2.653 0.6321 0.5515 0.7382 22733TIP3 OH229707 7.133 11.541 8.892 -0.2974 0.1953 0.1149 22733TIP3 H129708 7.184 11.610 8.849 -2.4421 2.0232 0.3650 22733TIP3 H229709 7.042 11.568 8.881 -1.1162 -1.6473 1.8860 22734TIP3 OH229710 8.150 2.025 1.520 0.0241 0.6297 -0.5443 22734TIP3 H129711 8.119 1.939 1.490 -0.6386 0.7127 -0.1271 22734TIP3 H229712 8.245 2.020 1.515 0.0079 -0.3032 -0.0433 22735TIP3 OH229713 0.403 9.594 0.770 -0.2303 0.1352 -0.4316 22735TIP3 H129714 0.474 9.531 0.758 -0.6884 -0.4306 -0.2205 22735TIP3 H229715 0.381 9.623 0.681 0.5631 0.6597 -0.4662 22736TIP3 OH229716 5.163 2.414 10.408 -0.7827 0.5589 -0.1126 22736TIP3 H129717 5.085 2.468 10.399 -1.0502 0.3562 0.8968 22736TIP3 H229718 5.173 2.402 10.502 1.0051 1.3590 -0.1637 22737TIP3 OH229719 0.616 11.369 0.612 -0.7777 0.1396 0.3360 22737TIP3 H129720 0.539 11.321 0.643 -1.3614 0.9569 0.1671 22737TIP3 H229721 0.653 11.312 0.544 -0.3637 -0.9480 1.4187 22738TIP3 OH229722 0.813 9.448 8.978 0.6091 0.0534 0.1561 22738TIP3 H129723 0.798 9.513 8.910 1.7736 -0.7039 -0.8602 22738TIP3 H229724 0.762 9.372 8.950 -1.7182 0.8336 1.9410 22739TIP3 OH229725 10.682 8.780 1.829 -0.0617 0.2608 0.0986 22739TIP3 H129726 10.643 8.854 1.876 1.5445 1.1359 0.1346 22739TIP3 H229727 10.772 8.808 1.812 -0.2209 -0.5352 -2.4179 22740TIP3 OH229728 0.882 8.694 1.561 -0.0805 -0.4102 0.0426 22740TIP3 H129729 0.879 8.780 1.519 2.3524 -0.1785 0.2002 22740TIP3 H229730 0.852 8.711 1.651 0.4990 0.3363 0.1141 22741TIP3 OH229731 0.667 1.345 8.881 1.1730 0.0057 0.4559 22741TIP3 H129732 0.658 1.307 8.794 -0.0612 2.2329 -0.4599 22741TIP3 H229733 0.761 1.353 8.895 1.3887 -0.8443 -0.4299 22742TIP3 OH229734 9.282 5.841 0.677 0.3961 -0.5713 0.0535 22742TIP3 H129735 9.295 5.747 0.664 1.0728 -0.5587 0.5650 22742TIP3 H229736 9.302 5.855 0.770 -0.4232 -0.0387 0.1553 22743TIP3 OH229737 0.623 1.643 0.773 -0.0244 -0.0951 -0.6441 22743TIP3 H129738 0.573 1.702 0.828 0.3462 -0.4171 0.0570 22743TIP3 H229739 0.685 1.601 0.833 -1.8303 -2.9669 -0.6179 22744TIP3 OH229740 6.734 2.860 0.999 0.3039 -0.7019 -0.5001 22744TIP3 H129741 6.733 2.912 0.919 -0.7489 0.1814 0.0526 22744TIP3 H229742 6.770 2.918 1.065 0.2814 -1.0979 -0.1363 22745TIP3 OH229743 7.291 4.886 9.186 0.1545 -0.1285 -0.1509 22745TIP3 H129744 7.254 4.840 9.261 0.2226 0.3538 0.1765 22745TIP3 H229745 7.368 4.931 9.219 0.3980 -0.2085 -0.5896 22746TIP3 OH229746 11.010 4.249 10.910 -0.2452 0.0988 0.3497 22746TIP3 H129747 10.969 4.199 10.981 1.5705 -1.0248 0.6794 22746TIP3 H229748 11.067 4.311 10.954 -0.0902 0.2929 -0.1207 22747TIP3 OH229749 8.980 4.325 0.963 -0.3534 -0.1983 -0.3096 22747TIP3 H129750 9.011 4.234 0.965 1.4383 0.3692 -0.3640 22747TIP3 H229751 8.884 4.318 0.966 -0.2632 -2.0867 -0.5471 22748TIP3 OH229752 8.719 7.297 2.193 0.0821 -0.0818 0.0045 22748TIP3 H129753 8.658 7.369 2.177 1.7242 1.2303 -0.6135 22748TIP3 H229754 8.667 7.231 2.239 -2.0139 0.6069 -1.2424 22749TIP3 OH229755 4.138 10.975 1.469 -0.3498 -0.0403 -0.2089 22749TIP3 H129756 4.117 10.892 1.427 1.0780 0.1656 -1.4441 22749TIP3 H229757 4.150 10.953 1.562 -2.6082 -0.6875 -0.0190 22750TIP3 OH229758 5.305 2.724 2.699 -0.4172 -0.4631 0.2454 22750TIP3 H129759 5.260 2.808 2.684 1.4672 0.9397 1.8170 22750TIP3 H229760 5.236 2.659 2.697 -2.6693 1.5954 2.9030 22751TIP3 OH229761 5.915 2.631 10.962 0.3318 0.1521 0.3085 22751TIP3 H129762 5.898 2.541 10.990 3.2348 -0.8001 -0.6153 22751TIP3 H229763 5.910 2.683 11.042 -1.6703 -0.7202 0.8137 22752TIP3 OH229764 1.566 5.816 10.035 -0.3763 -0.0795 0.2381 22752TIP3 H129765 1.558 5.872 9.958 2.1315 0.6960 0.4303 22752TIP3 H229766 1.587 5.730 10.000 1.4865 0.4286 -0.0059 22753TIP3 OH229767 7.593 9.918 7.203 0.2180 -0.4024 0.4473 22753TIP3 H129768 7.595 9.914 7.108 1.4619 -1.3533 0.4929 22753TIP3 H229769 7.530 9.987 7.223 -0.3167 -0.4352 -1.0514 22754TIP3 OH229770 10.782 9.330 10.953 -0.2086 0.4077 -0.3927 22754TIP3 H129771 10.860 9.287 10.986 -0.7189 0.8829 1.5689 22754TIP3 H229772 10.804 9.423 10.953 0.2424 0.3720 -2.8114 22755TIP3 OH229773 0.258 11.119 7.314 0.1923 -0.2624 -0.2208 22755TIP3 H129774 0.279 11.045 7.257 0.8580 0.7416 -1.3214 22755TIP3 H229775 0.164 11.112 7.329 0.1350 -0.9558 -0.8522 22756TIP3 OH229776 0.265 7.753 0.570 0.3691 0.6086 -0.4637 22756TIP3 H129777 0.201 7.691 0.535 2.0433 -0.0061 -2.6870 22756TIP3 H229778 0.212 7.825 0.603 -1.5242 -0.5472 -0.7740 22757TIP3 OH229779 6.490 11.863 4.143 -0.2825 -0.2047 0.2136 22757TIP3 H129780 6.473 11.789 4.085 2.0890 0.5031 -1.5684 22757TIP3 H229781 6.585 11.863 4.155 -0.1739 2.5339 0.0962 22758TIP3 OH229782 9.394 9.540 2.804 0.4662 -0.5291 0.0819 22758TIP3 H129783 9.338 9.517 2.730 1.8912 -1.0662 -0.8655 22758TIP3 H229784 9.335 9.539 2.879 -1.5194 2.2210 -1.2784 22759TIP3 OH229785 6.653 6.120 10.908 -0.2718 -0.4169 -0.3987 22759TIP3 H129786 6.689 6.203 10.937 -0.5428 0.0226 -1.2873 22759TIP3 H229787 6.677 6.114 10.815 -1.6436 -0.5547 -0.7718 22760TIP3 OH229788 5.128 11.999 2.278 -0.1457 0.2648 -0.4386 22760TIP3 H129789 5.130 11.952 2.361 -0.5338 -0.4432 -0.8206 22760TIP3 H229790 5.210 12.049 2.277 0.4079 -0.6102 -0.1342 22761TIP3 OH229791 2.002 0.458 9.757 -0.2835 0.4523 0.2984 22761TIP3 H129792 2.090 0.496 9.765 0.7565 -2.0027 1.4525 22761TIP3 H229793 1.963 0.504 9.682 2.4809 0.7134 -1.1038 22762TIP3 OH229794 9.469 2.489 9.029 -0.1643 0.1008 0.5158 22762TIP3 H129795 9.484 2.573 9.072 -0.6045 -0.6136 2.1727 22762TIP3 H229796 9.376 2.488 9.010 -0.4065 -0.4877 1.6436 22763TIP3 OH229797 1.547 3.201 9.703 -0.5881 -0.0682 0.1813 22763TIP3 H129798 1.468 3.253 9.690 0.0319 1.4698 2.1837 22763TIP3 H229799 1.518 3.126 9.755 -1.1444 -0.8140 -1.1611 22764TIP3 OH229800 5.637 9.228 10.603 0.3737 -0.2339 -0.2670 22764TIP3 H129801 5.719 9.276 10.610 0.7962 -0.1620 -3.8313 22764TIP3 H229802 5.590 9.272 10.532 -0.4714 -3.2980 -1.7614 22765TIP3 OH229803 0.784 11.943 6.942 0.0579 -0.5012 0.3046 22765TIP3 H129804 0.791 11.956 7.037 -1.0508 0.4831 0.2757 22765TIP3 H229805 0.704 11.990 6.917 -0.0961 -1.4105 -1.0066 22766TIP3 OH229806 12.109 1.409 10.738 -0.1790 -0.3144 0.3613 22766TIP3 H129807 12.038 1.389 10.677 -0.8613 2.3649 0.1785 22766TIP3 H229808 12.071 1.393 10.825 0.3358 -2.6966 0.2365 22767TIP3 OH229809 6.692 8.229 2.173 0.0640 -0.5557 0.0106 22767TIP3 H129810 6.601 8.230 2.144 0.5808 -2.1118 -1.7869 22767TIP3 H229811 6.694 8.163 2.242 0.0694 -1.4384 -0.8259 22768TIP3 OH229812 7.628 1.890 9.056 -0.1187 0.2578 0.2762 22768TIP3 H129813 7.656 1.942 8.980 -0.4324 1.8093 1.1722 22768TIP3 H229814 7.696 1.906 9.122 0.6095 -1.7694 0.0777 22769TIP3 OH229815 2.017 11.128 10.369 0.0555 -0.1471 0.0541 22769TIP3 H129816 2.056 11.209 10.335 0.2828 0.0208 0.7027 22769TIP3 H229817 2.024 11.136 10.464 -0.6920 -0.5497 0.1511 22770TIP3 OH229818 0.008 7.107 3.588 -0.0899 0.2687 0.1861 22770TIP3 H129819 12.094 7.140 3.625 0.1168 0.5163 0.4206 22770TIP3 H229820 12.159 7.014 3.573 -0.7104 0.4855 -0.5677 22771TIP3 OH229821 6.843 9.464 2.240 0.1914 0.3069 0.2819 22771TIP3 H129822 6.816 9.505 2.322 2.1660 -0.2913 1.2891 22771TIP3 H229823 6.792 9.509 2.172 -0.5187 1.7137 1.7048 22772TIP3 OH229824 0.781 0.966 9.957 -0.2637 0.4205 -0.2698 22772TIP3 H129825 0.771 0.895 10.021 -0.7147 0.5770 -0.1614 22772TIP3 H229826 0.694 1.007 9.954 0.1956 1.4845 0.2881 22773TIP3 OH229827 10.492 6.877 10.476 0.0358 0.3914 -0.4290 22773TIP3 H129828 10.448 6.903 10.395 -0.6603 -0.9784 -0.5199 22773TIP3 H229829 10.435 6.810 10.513 1.3617 -0.4394 0.1757 22774TIP3 OH229830 5.988 7.463 9.792 0.5052 -0.6510 0.4254 22774TIP3 H129831 6.001 7.539 9.735 1.3421 -1.8598 -1.0567 22774TIP3 H229832 5.944 7.499 9.869 0.6385 1.2885 -0.3366 22775TIP3 OH229833 5.488 1.858 2.968 -0.1041 -0.0780 -0.1494 22775TIP3 H129834 5.447 1.823 2.889 -2.6410 -0.8037 1.3971 22775TIP3 H229835 5.473 1.791 3.035 0.9489 1.0240 1.2575 22776TIP3 OH229836 5.851 9.817 1.847 0.3227 -0.4311 0.8125 22776TIP3 H129837 5.912 9.759 1.893 0.2280 -1.1350 0.0577 22776TIP3 H229838 5.889 9.827 1.760 -0.0794 0.0075 0.6875 22777TIP3 OH229839 11.304 4.755 10.272 -0.7212 -0.4227 -0.2527 22777TIP3 H129840 11.369 4.825 10.276 -1.7445 0.6656 -1.4145 22777TIP3 H229841 11.240 4.777 10.339 -1.4217 0.1961 -1.0981 22778TIP3 OH229842 5.402 2.413 1.763 -0.7620 0.2313 0.3202 22778TIP3 H129843 5.493 2.429 1.738 -0.3865 -0.3863 1.2058 22778TIP3 H229844 5.350 2.466 1.703 0.2273 1.4884 0.5284 22779TIP3 OH229845 1.996 2.409 10.377 -0.2904 0.3304 -0.3564 22779TIP3 H129846 2.009 2.478 10.313 0.7668 -0.1814 -0.7087 22779TIP3 H229847 1.954 2.338 10.328 0.8920 -0.2183 -0.5931 22780TIP3 OH229848 7.411 10.959 3.420 -0.2266 -0.6529 -0.2462 22780TIP3 H129849 7.418 11.054 3.407 2.4482 -0.8455 -0.7623 22780TIP3 H229850 7.422 10.922 3.333 -0.2452 -1.4472 0.0857 22781TIP3 OH229851 12.031 3.636 0.283 0.3871 -0.2623 0.1990 22781TIP3 H129852 12.018 3.726 0.313 1.0803 0.0835 -0.4860 22781TIP3 H229853 11.963 3.585 0.327 -0.4847 0.7202 0.0274 22782TIP3 OH229854 12.118 8.578 9.029 -0.1942 0.3547 0.0491 22782TIP3 H129855 12.036 8.600 8.984 -0.4441 -0.4722 0.0836 22782TIP3 H229856 0.018 8.604 8.967 -0.5163 0.0587 -0.4431 22783TIP3 OH229857 9.237 1.298 9.839 0.0736 -0.4311 0.3170 22783TIP3 H129858 9.298 1.289 9.913 0.4686 -1.1737 -0.0829 22783TIP3 H229859 9.158 1.252 9.867 -0.4298 0.7699 0.9464 22784TIP3 OH229860 1.425 1.090 8.625 0.4221 0.1321 0.4105 22784TIP3 H129861 1.364 1.135 8.567 0.0799 -0.0661 0.6169 22784TIP3 H229862 1.373 1.067 8.702 0.0383 -2.3555 -0.4933 22785TIP3 OH229863 10.563 0.258 0.425 0.1919 0.2945 -0.2258 22785TIP3 H129864 10.480 0.304 0.413 0.0584 0.0569 -0.2328 22785TIP3 H229865 10.575 0.209 0.343 -0.0486 -0.2813 0.0828 22786TIP3 OH229866 0.148 6.075 8.702 -0.3521 0.0994 -0.2798 22786TIP3 H129867 0.058 6.098 8.677 -0.2874 0.1344 -0.4870 22786TIP3 H229868 0.148 5.979 8.704 -1.0276 0.0956 2.0938 22787TIP3 OH229869 3.703 11.388 2.026 0.2054 -0.1654 0.6114 22787TIP3 H129870 3.742 11.345 1.950 1.1866 -0.6960 1.3995 22787TIP3 H229871 3.613 11.409 1.998 0.6340 -0.0906 -0.7825 22788TIP3 OH229872 9.085 8.812 2.568 0.3651 0.4834 -0.1789 22788TIP3 H129873 8.996 8.797 2.600 0.5069 2.0691 1.0315 22788TIP3 H229874 9.121 8.724 2.556 -0.7912 -0.1694 0.9450 22789TIP3 OH229875 6.914 2.082 3.214 0.3260 0.3544 0.5820 22789TIP3 H129876 6.917 2.149 3.282 0.1954 -0.4788 1.4355 22789TIP3 H229877 6.988 2.025 3.234 1.1270 0.8602 -0.8178 22790TIP3 OH229878 8.462 9.443 0.248 -0.3332 0.0530 -0.1861 22790TIP3 H129879 8.400 9.374 0.223 -1.4129 0.2702 1.7052 22790TIP3 H229880 8.532 9.397 0.294 -0.2910 0.0532 -0.2496 22791TIP3 OH229881 10.991 1.990 8.323 0.2475 0.7410 0.1069 22791TIP3 H129882 11.020 1.989 8.414 1.9605 0.7950 -0.4161 22791TIP3 H229883 11.002 2.081 8.294 0.4064 0.5792 -0.3585 22792TIP3 OH229884 2.550 4.994 2.718 -0.2130 -0.3780 -0.3312 22792TIP3 H129885 2.508 4.992 2.804 -0.5010 0.7287 -0.4380 22792TIP3 H229886 2.549 4.902 2.689 1.7660 -1.1530 1.7367 22793TIP3 OH229887 2.111 9.968 8.121 0.2796 0.0913 -0.0466 22793TIP3 H129888 2.045 10.037 8.129 -1.5134 -1.6348 0.6394 22793TIP3 H229889 2.154 9.966 8.206 0.1671 0.1786 0.0126 22794TIP3 OH229890 1.905 7.772 8.251 -0.0162 -0.0065 0.6402 22794TIP3 H129891 1.978 7.711 8.262 0.7684 0.8640 0.3339 22794TIP3 H229892 1.833 7.717 8.221 0.1938 -1.0519 1.9446 22795TIP3 OH229893 3.182 11.350 8.505 0.4466 0.1246 0.4185 22795TIP3 H129894 3.199 11.270 8.554 -0.4710 -0.1148 0.3623 22795TIP3 H229895 3.119 11.398 8.559 1.4080 1.0846 0.7269 22796TIP3 OH229896 5.847 11.413 1.810 -0.0646 0.1139 -0.4539 22796TIP3 H129897 5.908 11.449 1.874 -0.5441 -0.5729 0.3964 22796TIP3 H229898 5.864 11.319 1.809 0.4863 0.1944 -1.9307 22797TIP3 OH229899 4.974 11.405 9.395 -0.1471 -0.0825 0.5455 22797TIP3 H129900 5.003 11.317 9.372 -0.6405 0.0346 -0.5837 22797TIP3 H229901 5.056 11.455 9.405 0.0994 0.0244 -1.6855 22798TIP3 OH229902 8.908 5.256 9.632 -0.4428 -0.2557 0.2445 22798TIP3 H129903 8.872 5.171 9.654 0.2437 -0.4686 0.5755 22798TIP3 H229904 8.996 5.255 9.669 0.2267 -0.0758 -1.2576 22799TIP3 OH229905 6.936 1.278 0.300 0.4327 0.0216 -0.1414 22799TIP3 H129906 6.949 1.243 0.212 -3.1259 -1.8330 -0.1399 22799TIP3 H229907 6.932 1.200 0.357 -2.0739 0.7407 0.8048 22800TIP3 OH229908 11.809 6.974 10.703 -0.1328 0.0451 -0.2440 22800TIP3 H129909 11.770 7.032 10.769 1.1227 0.5630 0.0823 22800TIP3 H229910 11.896 7.013 10.686 -0.7981 0.5300 -2.9774 22801TIP3 OH229911 10.327 2.461 2.883 0.3163 0.4734 -0.6589 22801TIP3 H129912 10.232 2.467 2.883 0.3295 0.9371 -1.7095 22801TIP3 H229913 10.346 2.385 2.829 0.5216 -0.6364 0.9127 22802TIP3 OH229914 5.151 11.636 1.773 0.3390 0.8115 0.0648 22802TIP3 H129915 5.061 11.666 1.763 -0.0575 -0.4728 -0.3968 22802TIP3 H229916 5.181 11.676 1.855 -0.4153 1.8013 -0.1359 22803TIP3 OH229917 9.808 6.841 8.117 -0.0806 -0.3759 0.1535 22803TIP3 H129918 9.758 6.817 8.195 0.1839 -0.3860 0.3208 22803TIP3 H229919 9.884 6.888 8.151 1.1182 -2.1487 0.0523 22804TIP3 OH229920 11.487 9.992 10.023 -0.5033 0.8861 -0.2550 22804TIP3 H129921 11.493 10.087 10.015 -0.4020 1.0168 1.1428 22804TIP3 H229922 11.513 9.973 10.113 0.8244 -0.5986 -0.9002 22805TIP3 OH229923 9.778 6.726 1.710 0.5867 0.1078 -0.3568 22805TIP3 H129924 9.832 6.802 1.729 0.1170 0.1352 0.9204 22805TIP3 H229925 9.807 6.659 1.771 0.2610 -0.3931 -0.7396 22806TIP3 OH229926 11.854 7.111 8.369 -0.3978 0.0267 0.0628 22806TIP3 H129927 11.791 7.150 8.430 -2.2192 -0.9582 -1.0848 22806TIP3 H229928 11.927 7.083 8.424 -0.2011 2.5683 1.2635 22807TIP3 OH229929 9.246 2.318 0.097 -0.1017 0.3197 0.5944 22807TIP3 H129930 9.298 2.237 0.102 -0.2214 0.2010 0.0491 22807TIP3 H229931 9.220 2.323 0.005 -0.9172 0.4681 0.8265 22808TIP3 OH229932 0.351 4.124 0.410 -0.2444 -0.2768 0.7346 22808TIP3 H129933 0.334 4.035 0.381 0.9856 -0.8895 1.7761 22808TIP3 H229934 0.305 4.132 0.493 -2.0054 0.7611 -0.2846 22809TIP3 OH229935 3.895 5.608 1.664 0.9953 -0.3213 -0.2577 22809TIP3 H129936 3.884 5.532 1.722 0.0166 0.1028 0.1370 22809TIP3 H229937 3.812 5.616 1.619 1.1159 0.4740 -0.3493 22810TIP3 OH229938 4.655 2.377 2.860 1.0251 0.2777 -0.0336 22810TIP3 H129939 4.572 2.375 2.908 1.4884 -0.1497 0.7482 22810TIP3 H229940 4.629 2.393 2.769 -0.0528 -1.5866 -0.0947 22811TIP3 OH229941 9.788 5.557 10.241 0.8317 0.3372 -0.6112 22811TIP3 H129942 9.789 5.464 10.223 -2.0800 -0.0148 0.5360 22811TIP3 H229943 9.846 5.567 10.317 0.8353 -0.6115 -0.4783 22812TIP3 OH229944 0.655 8.104 1.224 0.1369 -0.0904 0.0486 22812TIP3 H129945 0.587 8.162 1.257 -0.6997 -1.1594 0.2783 22812TIP3 H229946 0.687 8.057 1.301 -1.2326 -1.9885 -0.4735 22813TIP3 OH229947 5.769 3.068 2.350 0.3904 -0.3130 -0.1456 22813TIP3 H129948 5.782 3.096 2.440 1.1266 0.5951 -0.5172 22813TIP3 H229949 5.674 3.065 2.339 0.2836 1.4451 0.1041 22814TIP3 OH229950 5.330 5.057 9.003 -0.0984 0.2438 0.5824 22814TIP3 H129951 5.303 5.032 9.091 0.1162 1.4219 0.9977 22814TIP3 H229952 5.311 4.980 8.949 -2.5165 0.3256 1.2029 22815TIP3 OH229953 2.300 11.642 6.710 -0.8936 -0.1108 0.0822 22815TIP3 H129954 2.275 11.697 6.636 1.3333 0.5212 -0.2632 22815TIP3 H229955 2.288 11.698 6.787 -1.1417 -0.0284 -0.0178 22816TIP3 OH229956 7.859 8.751 8.730 0.4084 0.2164 0.3444 22816TIP3 H129957 7.859 8.749 8.826 0.0854 -0.7104 0.3319 22816TIP3 H229958 7.808 8.829 8.707 -0.1569 0.0224 0.9212 22817TIP3 OH229959 6.479 7.713 2.951 0.0994 -0.1471 -0.0946 22817TIP3 H129960 6.541 7.748 2.888 -1.6181 1.9703 -0.7082 22817TIP3 H229961 6.493 7.765 3.030 -1.7930 1.3778 -0.6938 22818TIP3 OH229962 6.858 1.579 7.989 -0.1649 -0.3098 -0.0733 22818TIP3 H129963 6.937 1.593 8.041 0.7215 -0.4075 -1.3642 22818TIP3 H229964 6.844 1.485 7.992 0.4644 -0.4326 -0.8269 22819TIP3 OH229965 7.894 0.966 3.245 -0.1766 0.1532 -0.1395 22819TIP3 H129966 7.836 0.895 3.217 -1.9166 0.7848 1.5951 22819TIP3 H229967 7.868 1.041 3.191 -0.9688 0.4061 0.5606 22820TIP3 OH229968 3.430 7.905 1.910 -0.0767 -0.0587 0.1052 22820TIP3 H129969 3.352 7.878 1.862 -0.0451 -0.3719 0.2265 22820TIP3 H229970 3.496 7.920 1.842 0.1677 -1.1534 0.0805 22821TIP3 OH229971 4.347 4.373 9.609 0.3257 0.1906 -0.4783 22821TIP3 H129972 4.417 4.425 9.646 -0.3691 0.2434 0.8197 22821TIP3 H229973 4.314 4.321 9.682 0.0166 -0.9755 -1.4033 22822TIP3 OH229974 9.148 7.030 9.832 -0.1177 -0.4647 0.0590 22822TIP3 H129975 9.100 6.950 9.852 -2.5431 1.1266 1.1182 22822TIP3 H229976 9.216 7.034 9.900 0.6576 -2.0490 -0.5781 22823TIP3 OH229977 7.048 1.652 8.183 0.1458 -0.2431 -0.0419 22823TIP3 H129978 7.001 1.704 8.248 0.2902 -0.9355 0.6285 22823TIP3 H229979 7.123 1.616 8.231 1.3952 0.8392 -1.0759 22824TIP3 OH229980 3.171 10.328 2.628 0.0866 -0.0990 0.0022 22824TIP3 H129981 3.198 10.350 2.539 1.0154 -0.4201 0.2002 22824TIP3 H229982 3.078 10.307 2.620 -0.1896 1.2543 -0.6530 22825TIP3 OH229983 7.888 7.441 2.290 -0.4859 -0.0700 -0.2352 22825TIP3 H129984 7.897 7.536 2.296 1.1030 -0.2346 0.8489 22825TIP3 H229985 7.863 7.425 2.199 -2.4106 1.4451 -0.0505 22826TIP3 OH229986 4.416 2.365 1.144 -0.0067 0.3000 0.1862 22826TIP3 H129987 4.504 2.342 1.113 -0.6204 -0.2263 -1.2266 22826TIP3 H229988 4.378 2.282 1.172 -1.1965 -0.1041 -2.2898 22827TIP3 OH229989 9.506 1.328 0.195 -0.2841 -0.1419 0.6305 22827TIP3 H129990 9.463 1.298 0.275 -0.5760 -2.2051 -0.2415 22827TIP3 H229991 9.489 1.259 0.131 0.7044 1.0285 -0.9725 22828TIP3 OH229992 5.005 7.755 9.484 -0.1905 0.1083 0.2523 22828TIP3 H129993 5.034 7.664 9.480 0.0893 0.2299 -0.7550 22828TIP3 H229994 4.956 7.761 9.566 -0.9525 -1.1683 -0.0805 22829TIP3 OH229995 8.985 5.082 0.076 0.7120 0.1570 -0.2189 22829TIP3 H129996 9.055 5.140 0.106 0.3483 0.9841 -0.9182 22829TIP3 H229997 8.939 5.133 0.009 -1.3578 0.1601 1.0848 22830TIP3 OH229998 11.193 11.427 1.486 -0.0062 0.0482 -0.2339 22830TIP3 H129999 11.172 11.374 1.562 0.6365 -1.5841 -1.1409 22830TIP3 H230000 11.284 11.453 1.498 0.3403 -0.8583 -0.7726 22831TIP3 OH230001 0.729 5.033 0.379 0.0314 0.5002 0.1826 22831TIP3 H130002 0.794 5.062 0.442 0.8666 -0.0025 -0.4273 22831TIP3 H230003 0.780 4.995 0.307 -0.9374 -0.2930 -0.1134 22832TIP3 OH230004 12.023 6.011 9.419 0.0570 0.3660 0.2692 22832TIP3 H130005 12.025 6.099 9.455 0.0672 -0.2674 1.8957 22832TIP3 H230006 11.995 5.955 9.492 2.2440 -1.2863 -0.0458 22833TIP3 OH230007 1.621 2.785 3.246 -0.3061 -0.3433 0.0565 22833TIP3 H130008 1.708 2.821 3.264 -0.3686 0.5458 -1.2702 22833TIP3 H230009 1.603 2.729 3.321 0.6110 0.9405 1.3029 22834TIP3 OH230010 1.522 5.353 1.581 0.0707 0.0626 0.0601 22834TIP3 H130011 1.497 5.261 1.580 0.4766 -0.0731 -1.7373 22834TIP3 H230012 1.604 5.355 1.630 0.2855 -0.6094 -0.2580 22835TIP3 OH230013 9.450 9.313 8.330 -0.1381 -0.5410 0.2261 22835TIP3 H130014 9.499 9.231 8.337 -0.6363 -0.8022 0.7913 22835TIP3 H230015 9.360 9.285 8.312 -0.5765 -0.1883 1.7302 22836TIP3 OH230016 4.051 11.159 3.898 -0.1969 -0.4399 -0.2604 22836TIP3 H130017 4.068 11.182 3.989 0.5364 0.4073 -0.5928 22836TIP3 H230018 4.124 11.197 3.849 -1.2984 0.3627 -1.3679 22837TIP3 OH230019 1.848 3.976 2.343 0.2924 0.1593 -0.0091 22837TIP3 H130020 1.933 4.021 2.341 -1.0418 2.8843 -1.4451 22837TIP3 H230021 1.796 4.028 2.405 -1.4387 0.9352 -2.0012 22838TIP3 OH230022 8.263 10.731 10.463 -0.9945 -0.9563 0.1895 22838TIP3 H130023 8.358 10.739 10.473 -0.8343 -1.4487 -0.8689 22838TIP3 H230024 8.234 10.692 10.545 -0.4313 0.2444 0.9829 22839TIP3 OH230025 5.610 5.429 0.798 -0.9683 -0.2732 0.8294 22839TIP3 H130026 5.661 5.504 0.767 -1.3817 -0.0474 0.6823 22839TIP3 H230027 5.547 5.413 0.727 0.2643 -1.8976 0.0236 22840TIP3 OH230028 4.784 2.931 3.772 0.8603 0.4715 -0.3026 22840TIP3 H130029 4.873 2.935 3.808 0.4910 -1.5896 0.9183 22840TIP3 H230030 4.730 2.895 3.842 -0.5442 -0.3752 -1.7598 22841TIP3 OH230031 4.106 2.095 7.946 0.6113 -0.5087 -0.2400 22841TIP3 H130032 4.021 2.091 7.902 -0.0025 2.5891 0.3855 22841TIP3 H230033 4.168 2.059 7.882 -0.9362 -1.0950 -1.4665 22842TIP3 OH230034 3.409 11.300 3.118 -0.1043 0.0552 0.0929 22842TIP3 H130035 3.398 11.205 3.111 1.5895 -0.0681 -1.2805 22842TIP3 H230036 3.483 11.311 3.177 2.0694 0.3439 -2.5270 22843TIP3 OH230037 3.072 8.726 0.116 0.0402 -0.1761 0.2357 22843TIP3 H130038 3.141 8.792 0.106 0.7633 -1.1051 -1.3896 22843TIP3 H230039 3.008 8.749 0.049 -0.7724 0.1018 1.0914 22844TIP3 OH230040 2.314 8.031 0.480 0.2634 0.1807 -0.1814 22844TIP3 H130041 2.250 7.960 0.481 0.1089 0.2725 -1.3560 22844TIP3 H230042 2.263 8.110 0.495 0.0746 0.2557 -1.1338 22845TIP3 OH230043 2.760 2.723 8.887 0.0857 0.3396 0.1430 22845TIP3 H130044 2.852 2.747 8.897 -0.1342 0.9418 0.7692 22845TIP3 H230045 2.727 2.716 8.976 -0.0552 -1.5964 -0.0254 22846TIP3 OH230046 7.562 10.752 0.929 -0.2237 0.2451 0.3027 22846TIP3 H130047 7.477 10.759 0.973 -0.4084 0.3406 -0.0669 22846TIP3 H230048 7.548 10.688 0.859 0.2181 -0.3316 0.7328 22847TIP3 OH230049 10.766 10.906 0.813 -0.3400 0.1350 0.1903 22847TIP3 H130050 10.705 10.920 0.885 0.0785 1.3329 0.3361 22847TIP3 H230051 10.755 10.982 0.756 0.8356 0.2523 0.0930 22848TIP3 OH230052 2.388 10.645 0.924 0.1262 0.3681 0.6093 22848TIP3 H130053 2.418 10.557 0.898 -0.3611 0.9358 -2.1516 22848TIP3 H230054 2.422 10.656 1.013 -0.1203 -2.7509 1.2165 22849TIP3 OH230055 1.517 0.554 8.504 -0.0427 -0.0334 -0.5143 22849TIP3 H130056 1.480 0.639 8.480 -1.5315 -1.1394 -2.4804 22849TIP3 H230057 1.441 0.502 8.531 0.9592 -0.4889 1.6422 22850TIP3 OH230058 1.478 7.786 9.328 0.0139 0.1298 0.1241 22850TIP3 H130059 1.402 7.844 9.338 0.3217 0.4281 0.7792 22850TIP3 H230060 1.552 7.845 9.320 0.2752 -0.1703 0.3226 22851TIP3 OH230061 4.132 3.290 10.799 0.2286 -0.0079 -0.1655 22851TIP3 H130062 4.195 3.361 10.789 1.7364 -1.3117 -0.1366 22851TIP3 H230063 4.077 3.318 10.872 1.7211 0.4985 0.8115 22852TIP3 OH230064 7.527 10.295 10.261 -0.0471 -0.5175 -0.4494 22852TIP3 H130065 7.455 10.352 10.286 1.1606 1.4224 -1.1539 22852TIP3 H230066 7.605 10.335 10.300 0.6650 -2.6752 0.4914 22853TIP3 OH230067 4.183 9.155 8.266 -0.0664 -0.6746 0.3768 22853TIP3 H130068 4.162 9.102 8.343 1.3040 -1.2024 0.4115 22853TIP3 H230069 4.270 9.190 8.284 -0.3733 0.4724 -0.2689 22854TIP3 OH230070 1.184 11.141 1.146 -0.0907 -0.0545 0.1816 22854TIP3 H130071 1.199 11.104 1.059 -2.3193 1.2266 -0.8329 22854TIP3 H230072 1.220 11.076 1.206 5.7965 0.9592 -1.6018 22855TIP3 OH230073 2.331 2.149 2.134 0.0888 -0.1982 0.3779 22855TIP3 H130074 2.332 2.065 2.180 -0.1747 -0.8272 -0.7160 22855TIP3 H230075 2.303 2.212 2.200 0.9104 -0.8606 1.3873 22856TIP3 OH230076 9.869 0.390 7.929 -0.1769 -0.5847 -0.1993 22856TIP3 H130077 9.893 0.298 7.924 0.1271 -0.4593 -1.3225 22856TIP3 H230078 9.780 0.394 7.896 0.5975 -0.2079 -2.3972 22857TIP3 OH230079 10.001 4.486 8.195 -0.6640 -0.4592 -0.1036 22857TIP3 H130080 10.059 4.427 8.243 1.0083 1.2848 0.1729 22857TIP3 H230081 9.987 4.442 8.111 1.1263 -0.9647 -0.1944 22858TIP3 OH230082 2.136 6.601 0.008 -0.2602 0.6319 -0.2634 22858TIP3 H130083 2.131 6.693 11.050 -2.2085 1.0024 1.1868 22858TIP3 H230084 2.157 6.603 0.102 2.7735 -0.5484 -0.7951 22859TIP3 OH230085 6.735 11.472 10.700 -0.1820 -0.2728 0.9208 22859TIP3 H130086 6.781 11.415 10.639 -2.4435 -0.1630 -1.0441 22859TIP3 H230087 6.710 11.415 10.773 1.8636 -0.5868 1.4442 22860TIP3 OH230088 3.286 8.009 2.142 -0.0388 0.2016 -0.3482 22860TIP3 H130089 3.347 7.988 2.072 1.7571 1.0726 0.8905 22860TIP3 H230090 3.200 8.007 2.100 0.9529 0.5311 -2.5184 22861TIP3 OH230091 8.180 2.339 8.239 0.1603 -0.0355 0.4117 22861TIP3 H130092 8.270 2.332 8.205 0.7992 -0.2645 2.0572 22861TIP3 H230093 8.181 2.288 8.320 -1.7335 -0.8508 -0.0175 22862TIP3 OH230094 6.273 10.408 10.070 0.0377 0.1640 -0.4805 22862TIP3 H130095 6.354 10.405 10.019 1.2634 -0.0292 1.3811 22862TIP3 H230096 6.244 10.317 10.074 -1.7652 0.4819 -3.2632 22863TIP3 OH230097 5.751 5.729 2.145 -0.5542 -0.3369 0.2796 22863TIP3 H130098 5.667 5.689 2.168 -0.8195 0.7637 1.3814 22863TIP3 H230099 5.780 5.770 2.227 0.3228 0.5676 -0.4638 22864TIP3 OH230100 11.590 9.193 9.210 0.7137 -0.2754 -0.0854 22864TIP3 H130101 11.642 9.244 9.272 0.0488 -1.7053 1.7428 22864TIP3 H230102 11.584 9.106 9.249 -1.5981 -0.6474 -1.0709 22865TIP3 OH230103 9.196 8.650 1.743 -0.0254 -0.1901 -0.7608 22865TIP3 H130104 9.226 8.729 1.697 -0.4417 2.7585 3.4512 22865TIP3 H230105 9.267 8.628 1.803 -2.0691 0.6622 2.1737 22866TIP3 OH230106 10.956 5.015 9.826 -0.2113 0.2001 -0.4513 22866TIP3 H130107 10.880 5.047 9.778 0.1770 0.1521 -1.1153 22866TIP3 H230108 10.993 4.948 9.769 -0.8678 -1.2782 0.8038 22867TIP3 OH230109 10.051 8.343 9.410 -0.9465 -0.4825 -0.5586 22867TIP3 H130110 10.052 8.340 9.506 0.9672 -0.0354 -0.5294 22867TIP3 H230111 10.000 8.266 9.384 0.6900 -2.1108 0.7926 22868TIP3 OH230112 3.071 11.256 10.733 -0.0617 0.0596 0.0893 22868TIP3 H130113 3.074 11.293 10.820 2.1089 0.5255 -0.1315 22868TIP3 H230114 3.043 11.165 10.746 -2.9279 0.9279 0.8667 22869TIP3 OH230115 7.749 1.536 3.098 -0.2460 0.6691 -0.9522 22869TIP3 H130116 7.675 1.475 3.086 0.2440 -0.1144 -0.0906 22869TIP3 H230117 7.715 1.603 3.158 -0.4222 0.6036 -0.9770 22870TIP3 OH230118 5.873 1.709 8.638 0.5137 0.0346 -0.5909 22870TIP3 H130119 5.875 1.614 8.651 0.7832 0.1547 0.3269 22870TIP3 H230120 5.948 1.728 8.583 0.5804 -0.2629 -0.5996 22871TIP3 OH230121 11.122 1.910 10.619 -0.0310 0.3899 -0.1611 22871TIP3 H130122 11.170 1.843 10.572 1.3716 0.9523 0.4210 22871TIP3 H230123 11.080 1.962 10.551 2.1983 1.3696 -0.8793 22872TIP3 OH230124 6.382 3.786 8.985 0.1466 -0.7249 0.3773 22872TIP3 H130125 6.456 3.816 8.933 -1.2507 0.0538 -1.2621 22872TIP3 H230126 6.343 3.866 9.021 -1.2614 -0.8461 -0.7599 22873TIP3 OH230127 1.477 8.465 8.856 0.2957 0.2007 -0.2607 22873TIP3 H130128 1.412 8.531 8.834 -0.3585 -0.1659 0.5269 22873TIP3 H230129 1.508 8.432 8.771 1.0529 1.8883 -0.6867 22874TIP3 OH230130 3.493 9.884 10.927 -0.3993 0.4539 -0.7097 22874TIP3 H130131 3.568 9.893 10.869 0.1910 -1.1370 -0.2457 22874TIP3 H230132 3.524 9.916 11.011 -0.8936 1.6691 -0.9681 22875TIP3 OH230133 0.690 3.911 8.520 0.3903 0.3575 1.0702 22875TIP3 H130134 0.728 3.847 8.580 -1.1923 -1.3488 0.3506 22875TIP3 H230135 0.731 3.891 8.435 -2.4637 -2.0639 0.0915 22876TIP3 OH230136 4.849 2.302 10.831 0.1836 0.1365 -0.3320 22876TIP3 H130137 4.825 2.293 10.739 0.9308 -0.1904 -0.4999 22876TIP3 H230138 4.825 2.219 10.871 -0.0773 0.2528 -0.2478 22877TIP3 OH230139 1.219 0.061 10.492 -0.0574 0.4606 -0.7387 22877TIP3 H130140 1.230 0.123 10.420 2.1825 -0.3548 -1.2012 22877TIP3 H230141 1.308 0.030 10.510 -1.0140 -2.3195 -0.2878 22878TIP3 OH230142 6.384 2.179 0.208 0.9210 0.2957 -0.2583 22878TIP3 H130143 6.464 2.131 0.227 1.7709 2.0162 0.7327 22878TIP3 H230144 6.409 2.271 0.211 -0.9194 0.8673 -0.7800 22879TIP3 OH230145 10.940 9.457 0.734 -0.2933 -0.3062 0.3755 22879TIP3 H130146 11.009 9.391 0.747 0.8339 0.8131 0.3149 22879TIP3 H230147 10.926 9.494 0.821 0.7564 0.9548 0.0310 22880TIP3 OH230148 11.727 10.182 0.638 -0.3217 -0.9429 -0.2275 22880TIP3 H130149 11.647 10.229 0.661 0.0648 -0.1985 -0.3669 22880TIP3 H230150 11.761 10.150 0.721 1.6292 2.6185 0.5892 22881TIP3 OH230151 9.320 7.216 1.073 -0.2204 0.6508 0.0008 22881TIP3 H130152 9.335 7.285 1.008 -0.5339 1.2030 0.4993 22881TIP3 H230153 9.395 7.222 1.132 1.2493 -1.3320 -1.5361 22882TIP3 OH230154 4.339 2.758 0.201 0.7381 0.4414 -0.0635 22882TIP3 H130155 4.318 2.848 0.178 -0.2710 0.2536 0.0540 22882TIP3 H230156 4.255 2.720 0.229 1.0768 -0.6237 -0.4231 22883TIP3 OH230157 4.110 11.053 3.417 -0.1556 -0.0986 -0.3198 22883TIP3 H130158 4.091 11.142 3.388 -0.3702 -0.5160 -1.5669 22883TIP3 H230159 4.129 11.005 3.336 0.5914 -1.0378 0.3843 22884TIP3 OH230160 7.213 10.532 0.287 -0.3075 -0.3131 -0.1934 22884TIP3 H130161 7.157 10.488 0.223 0.2284 -1.9096 0.3946 22884TIP3 H230162 7.249 10.462 0.341 0.9287 0.8090 0.5263 22885TIP3 OH230163 0.978 3.156 3.742 0.2506 -0.2593 -0.4930 22885TIP3 H130164 1.025 3.106 3.809 0.8353 1.3147 0.3418 22885TIP3 H230165 1.047 3.189 3.684 0.1059 1.0809 0.0514 22886TIP3 OH230166 3.981 11.673 1.230 -0.6823 -0.3054 -0.3069 22886TIP3 H130167 4.042 11.697 1.299 -2.2469 -0.2124 1.1259 22886TIP3 H230168 3.953 11.584 1.253 0.3563 -1.1271 -2.0469 22887TIP3 OH230169 12.024 3.819 7.611 0.3762 -0.2971 0.2787 22887TIP3 H130170 11.950 3.831 7.552 -1.4265 -3.6524 1.5427 22887TIP3 H230171 12.002 3.872 7.688 0.3845 0.4051 -0.1985 22888TIP3 OH230172 8.762 4.843 9.658 -0.0849 0.1352 -0.1595 22888TIP3 H130173 8.737 4.826 9.567 -0.5826 1.1765 -0.2412 22888TIP3 H230174 8.848 4.884 9.652 -0.1721 0.3159 -0.1686 22889TIP3 OH230175 4.202 9.217 3.238 0.3958 0.0171 -0.1320 22889TIP3 H130176 4.221 9.128 3.270 1.1310 0.4528 0.6917 22889TIP3 H230177 4.168 9.204 3.150 0.6683 -1.0786 -0.0901 22890TIP3 OH230178 9.643 0.646 10.697 0.6275 0.2490 0.1364 22890TIP3 H130179 9.548 0.656 10.688 0.4449 0.6295 2.1213 22890TIP3 H230180 9.656 0.553 10.715 0.6417 0.1853 -0.1991 22891TIP3 OH230181 0.858 1.704 2.282 -0.2152 -0.0637 -0.2751 22891TIP3 H130182 0.865 1.798 2.266 4.7545 -0.2234 -0.4659 22891TIP3 H230183 0.894 1.692 2.370 0.5402 -1.8563 -0.7728 22892TIP3 OH230184 10.024 2.669 9.714 0.2782 0.1248 -0.0665 22892TIP3 H130185 10.090 2.648 9.648 1.1070 -1.0044 1.0798 22892TIP3 H230186 9.958 2.600 9.705 0.6367 -0.3194 0.5691 22893TIP3 OH230187 11.955 9.190 9.333 0.5062 -0.0540 -0.4873 22893TIP3 H130188 12.039 9.226 9.360 -0.1264 1.4956 -0.4220 22893TIP3 H230189 11.891 9.253 9.367 -0.5269 0.0475 -2.4594 22894TIP3 OH230190 6.043 10.800 9.323 0.0109 0.6708 -0.0988 22894TIP3 H130191 6.069 10.736 9.258 0.5611 -1.3720 2.0071 22894TIP3 H230192 5.965 10.763 9.366 0.4018 1.3125 1.2533 22895TIP3 OH230193 2.797 10.610 10.730 0.7689 -0.2806 -0.1697 22895TIP3 H130194 2.854 10.687 10.724 -0.4965 0.7729 0.6743 22895TIP3 H230195 2.836 10.558 10.800 0.6604 0.4829 0.4774 22896TIP3 OH230196 6.379 1.631 11.067 0.2576 -0.0015 -0.4714 22896TIP3 H130197 6.321 1.643 10.991 0.8854 1.4552 -0.7553 22896TIP3 H230198 6.334 1.568 0.054 -1.5064 0.9139 -0.7942 22897TIP3 OH230199 10.143 7.970 9.791 0.6542 -0.1912 -1.1106 22897TIP3 H130200 10.119 7.887 9.833 -0.0208 0.5159 -0.0907 22897TIP3 H230201 10.206 8.010 9.851 0.1018 0.5713 -1.0338 22898TIP3 OH230202 7.795 11.606 9.378 0.8417 -0.4130 0.8316 22898TIP3 H130203 7.742 11.589 9.456 0.4512 -1.4314 0.3622 22898TIP3 H230204 7.745 11.568 9.306 0.6825 1.4527 -0.0931 22899TIP3 OH230205 11.822 10.582 10.939 -0.1309 0.1473 -0.2005 22899TIP3 H130206 11.791 10.653 10.995 -0.2109 -0.3755 0.4281 22899TIP3 H230207 11.900 10.617 10.896 -0.2105 0.6382 0.0522 22900TIP3 OH230208 5.343 6.770 0.672 0.2399 -0.0894 0.1666 22900TIP3 H130209 5.352 6.681 0.639 -0.0934 0.6490 -2.0717 22900TIP3 H230210 5.267 6.805 0.626 0.7310 1.5565 0.5448 22901TIP3 OH230211 10.492 5.847 7.972 0.4234 0.8533 -0.6453 22901TIP3 H130212 10.398 5.828 7.974 0.7347 -0.8763 -0.5137 22901TIP3 H230213 10.516 5.863 8.063 0.3487 0.7460 -0.6065 22902TIP3 OH230214 2.752 1.541 9.934 -0.7635 0.0943 -0.1059 22902TIP3 H130215 2.751 1.446 9.925 -0.4448 -0.0706 1.3800 22902TIP3 H230216 2.660 1.566 9.936 -0.8859 0.0483 -2.2369 22903TIP3 OH230217 11.338 3.229 10.474 -0.0639 -0.6366 0.0931 22903TIP3 H130218 11.424 3.190 10.460 0.7666 1.3113 -0.6524 22903TIP3 H230219 11.307 3.190 10.555 0.9358 -2.3361 -0.2823 22904TIP3 OH230220 1.460 3.995 8.788 -0.1201 0.1175 -0.4610 22904TIP3 H130221 1.500 3.965 8.869 -1.9231 1.3656 0.9532 22904TIP3 H230222 1.468 4.090 8.791 1.0381 0.1515 -2.4690 22905TIP3 OH230223 10.178 10.657 8.395 -0.4555 -1.0275 -0.1513 22905TIP3 H130224 10.257 10.642 8.447 -0.9466 -0.5608 0.7454 22905TIP3 H230225 10.205 10.638 8.305 1.0239 0.3259 -0.0316 22906TIP3 OH230226 3.101 6.447 1.270 0.6001 0.1106 -0.1144 22906TIP3 H130227 3.166 6.377 1.273 -1.2081 -1.6427 1.1121 22906TIP3 H230228 3.114 6.496 1.350 0.4270 -0.2487 0.1371 22907TIP3 OH230229 11.609 1.814 8.818 -0.0903 -0.0006 -0.0459 22907TIP3 H130230 11.551 1.739 8.802 0.8027 -0.6853 -0.1002 22907TIP3 H230231 11.623 1.814 8.912 -0.4556 0.3781 0.0101 22908TIP3 OH230232 7.493 6.044 9.815 0.1196 0.1099 -0.0153 22908TIP3 H130233 7.481 6.058 9.721 -2.1757 -0.9881 0.0495 22908TIP3 H230234 7.493 5.949 9.825 -2.8952 0.1480 1.3546 22909TIP3 OH230235 7.493 6.838 3.553 -0.0771 -0.1227 -0.2594 22909TIP3 H130236 7.532 6.887 3.480 0.3355 -1.2346 -0.8146 22909TIP3 H230237 7.538 6.753 3.551 -1.5455 -0.9376 -0.0264 22910TIP3 OH230238 5.062 5.611 9.396 -0.5176 -0.0085 -0.1500 22910TIP3 H130239 5.003 5.587 9.325 -0.7089 -2.3305 0.7152 22910TIP3 H230240 5.150 5.605 9.357 -0.5009 -2.8488 0.0852 22911TIP3 OH230241 5.129 9.185 7.372 -0.0313 0.3200 0.0232 22911TIP3 H130242 5.077 9.259 7.340 -0.4020 0.4440 0.8759 22911TIP3 H230243 5.146 9.206 7.464 -0.7752 -0.9976 0.4841 22912TIP3 OH230244 2.550 8.043 3.825 -0.3404 -0.1921 0.2343 22912TIP3 H130245 2.470 8.019 3.779 -0.7541 2.2241 -0.4315 22912TIP3 H230246 2.538 8.135 3.849 1.6788 -0.1468 1.3319 22913TIP3 OH230247 7.145 0.900 3.132 0.0580 -0.2133 0.6054 22913TIP3 H130248 7.090 0.974 3.108 1.0275 -0.1797 -1.7754 22913TIP3 H230249 7.229 0.939 3.155 0.5368 -0.5561 -0.5453 22914TIP3 OH230250 10.689 4.978 9.508 -0.0981 0.0789 0.4122 22914TIP3 H130251 10.752 4.939 9.569 -0.0292 0.9785 0.9194 22914TIP3 H230252 10.716 5.069 9.499 -0.0371 -0.0579 -1.0673 22915TIP3 OH230253 6.547 3.339 1.804 0.4249 0.0003 0.3734 22915TIP3 H130254 6.544 3.402 1.876 0.6759 0.3489 0.0779 22915TIP3 H230255 6.539 3.253 1.847 -0.4980 0.2512 0.7259 22916TIP3 OH230256 0.479 11.472 9.142 -0.4437 -0.1639 -0.1624 22916TIP3 H130257 0.419 11.398 9.133 -0.1720 -0.4902 0.6464 22916TIP3 H230258 0.538 11.447 9.213 0.7036 0.1248 -0.9846 22917TIP3 OH230259 9.942 2.289 9.477 1.0920 -0.0511 0.4162 22917TIP3 H130260 9.984 2.234 9.412 -1.0721 -3.4838 1.6793 22917TIP3 H230261 9.994 2.277 9.557 1.1473 0.5021 0.4686 22918TIP3 OH230262 10.148 9.928 10.124 0.1969 -0.1695 -0.2436 22918TIP3 H130263 10.239 9.900 10.122 0.7547 1.3263 1.7820 22918TIP3 H230264 10.139 9.986 10.048 1.1014 0.1407 -0.1265 22919TIP3 OH230265 7.932 1.938 8.880 0.1237 -0.1517 0.2928 22919TIP3 H130266 7.946 2.027 8.913 -0.5519 0.0592 0.0220 22919TIP3 H230267 7.904 1.950 8.789 -2.7193 -0.4466 1.0171 22920TIP3 OH230268 8.948 0.671 1.652 0.0600 0.8808 0.2255 22920TIP3 H130269 9.039 0.673 1.680 0.8039 0.3326 -1.9451 22920TIP3 H230270 8.934 0.756 1.609 0.3183 0.0875 -1.5205 22921TIP3 OH230271 11.345 7.342 2.926 -0.0385 0.2555 -0.6050 22921TIP3 H130272 11.256 7.374 2.938 0.4195 0.9694 1.2432 22921TIP3 H230273 11.380 7.394 2.853 -0.7268 0.8549 -0.5172 22922TIP3 OH230274 3.483 1.009 9.466 0.1088 0.0044 0.0736 22922TIP3 H130275 3.517 1.019 9.377 -0.6931 -0.0493 -0.2529 22922TIP3 H230276 3.443 0.922 9.466 1.6244 -0.7431 1.0226 22923TIP3 OH230277 12.044 1.283 2.373 -0.2919 -0.3901 0.1038 22923TIP3 H130278 12.082 1.275 2.286 -0.9536 2.3004 -0.5200 22923TIP3 H230279 12.001 1.199 2.388 1.4327 -1.6077 -1.3231 22924TIP3 OH230280 6.090 6.740 0.404 0.1317 -0.3883 -0.4441 22924TIP3 H130281 6.104 6.766 0.313 2.4912 -0.3259 -0.1399 22924TIP3 H230282 6.094 6.822 0.454 -1.0842 -0.4276 -0.2504 22925TIP3 OH230283 10.894 0.047 1.124 -0.2166 -0.0290 0.1278 22925TIP3 H130284 10.818 0.104 1.112 -1.2203 -1.3735 -0.1876 22925TIP3 H230285 10.867 12.131 1.087 0.3118 -1.4273 2.6818 22926TIP3 OH230286 7.390 9.818 10.369 0.1810 -0.1231 0.4674 22926TIP3 H130287 7.394 9.753 10.439 -0.4461 -0.3753 0.2833 22926TIP3 H230288 7.451 9.887 10.396 0.2513 -0.4097 1.0586 22927TIP3 OH230289 11.718 0.194 8.286 -0.4139 -0.1429 -0.0022 22927TIP3 H130290 11.686 0.263 8.343 1.8377 1.6634 -0.7711 22927TIP3 H230291 11.799 0.165 8.327 -1.4111 -2.5884 0.4277 22928TIP3 OH230292 0.592 7.794 2.444 -0.2535 -0.4388 0.1900 22928TIP3 H130293 0.510 7.772 2.489 0.6134 -0.1668 1.9803 22928TIP3 H230294 0.661 7.760 2.502 0.9169 -0.2905 -1.0743 22929TIP3 OH230295 10.584 11.865 8.231 0.3736 -0.3010 -0.4700 22929TIP3 H130296 10.500 11.903 8.208 0.6568 0.5892 -0.0599 22929TIP3 H230297 10.649 11.926 8.196 0.8217 -0.0650 0.7301 22930TIP3 OH230298 11.317 2.638 2.123 -0.0792 0.1159 -0.3479 22930TIP3 H130299 11.275 2.686 2.051 -2.2126 1.5258 1.6673 22930TIP3 H230300 11.273 2.553 2.124 0.3470 -0.1191 -1.0232 22931TIP3 OH230301 6.691 6.545 9.858 -0.3490 0.7120 -0.0362 22931TIP3 H130302 6.759 6.487 9.824 -0.1918 0.0091 1.3910 22931TIP3 H230303 6.616 6.532 9.800 -0.8357 -2.0797 1.0508 22932TIP3 OH230304 7.683 9.525 2.068 0.6455 -0.5527 -0.3653 22932TIP3 H130305 7.665 9.513 1.974 0.1757 -1.6354 -0.1556 22932TIP3 H230306 7.630 9.457 2.111 1.2205 -0.3707 0.6550 22933TIP3 OH230307 7.958 8.531 2.735 -0.0467 -0.1272 -0.1717 22933TIP3 H130308 7.866 8.548 2.753 0.2288 0.9857 0.3242 22933TIP3 H230309 7.968 8.436 2.742 -0.3472 -0.0217 4.0198 22934TIP3 OH230310 0.545 2.379 9.287 0.1428 0.4988 0.1735 22934TIP3 H130311 0.451 2.360 9.291 0.0907 0.4625 -0.8707 22934TIP3 H230312 0.558 2.450 9.350 -0.6616 0.7959 0.0190 22935TIP3 OH230313 11.053 7.338 3.657 -0.0392 0.3981 -0.2580 22935TIP3 H130314 11.012 7.343 3.743 0.1599 1.1566 -0.2024 22935TIP3 H230315 11.132 7.286 3.672 -0.3429 -0.0257 -0.1175 22936TIP3 OH230316 5.940 8.664 0.334 0.0644 -0.1148 0.0012 22936TIP3 H130317 5.990 8.701 0.407 1.9590 2.6841 -2.4821 22936TIP3 H230318 6.007 8.640 0.270 -1.5238 -2.6080 -0.8434 22937TIP3 OH230319 7.952 0.614 3.335 0.2823 0.1023 0.3792 22937TIP3 H130320 7.982 0.680 3.397 -2.2976 -0.0735 1.9406 22937TIP3 H230321 7.882 0.656 3.286 -0.3809 -0.9752 0.3537 22938TIP3 OH230322 3.691 0.944 4.237 -0.0258 -0.2515 0.3827 22938TIP3 H130323 3.741 1.022 4.214 -0.9520 -0.0495 -1.0712 22938TIP3 H230324 3.749 0.871 4.216 0.7027 -0.0021 1.4025 22939TIP3 OH230325 11.888 11.989 10.743 -0.1280 -0.4568 -0.6640 22939TIP3 H130326 11.886 12.022 10.653 -1.6335 -1.8790 -1.2019 22939TIP3 H230327 11.953 11.919 10.741 0.1722 -0.1841 -0.5215 22940TIP3 OH230328 7.950 1.744 8.447 0.1771 -0.1568 0.9481 22940TIP3 H130329 7.950 1.815 8.382 0.2005 -1.2347 -0.2781 22940TIP3 H230330 8.036 1.749 8.488 -0.0145 0.8443 1.2582 22941TIP3 OH230331 0.152 8.967 8.157 -0.0477 0.4793 -0.7961 22941TIP3 H130332 0.135 8.875 8.174 0.9525 0.5213 0.5947 22941TIP3 H230333 0.161 8.973 8.062 -3.5165 -0.2064 -1.2891 22942TIP3 OH230334 12.158 3.268 2.844 0.5889 -0.0995 -0.3516 22942TIP3 H130335 0.004 3.174 2.830 2.9552 0.2313 -0.7009 22942TIP3 H230336 0.050 3.291 2.914 0.6605 1.2966 -0.8262 22943TIP3 OH230337 11.562 0.278 9.418 0.3770 0.0112 -0.4398 22943TIP3 H130338 11.514 0.354 9.384 -0.4565 0.0862 0.8397 22943TIP3 H230339 11.644 0.278 9.368 -0.2896 0.7844 -1.6018 22944TIP3 OH230340 4.328 3.143 0.746 0.2945 0.7280 -0.3418 22944TIP3 H130341 4.379 3.136 0.826 -0.7664 -2.4644 0.2070 22944TIP3 H230342 4.392 3.164 0.678 1.5137 1.5068 0.9902 22945TIP3 OH230343 9.127 5.462 9.682 0.7377 0.0487 -0.7766 22945TIP3 H130344 9.160 5.442 9.770 -0.5903 0.0347 -0.2622 22945TIP3 H230345 9.045 5.510 9.697 0.3781 -0.1438 -2.0055 22946TIP3 OH230346 0.120 6.075 7.056 -0.4132 -0.4812 -0.0793 22946TIP3 H130347 0.178 6.022 7.110 -1.2273 -1.4092 -0.0909 22946TIP3 H230348 0.032 6.051 7.085 -0.8055 1.0118 0.0505 22947TIP3 OH230349 0.170 10.507 10.864 -0.2052 0.1697 0.4105 22947TIP3 H130350 0.129 10.425 10.894 1.3062 -0.5754 0.5197 22947TIP3 H230351 0.240 10.523 10.927 0.3702 0.8289 -0.3799 22948TIP3 OH230352 6.518 0.737 2.248 -0.3201 0.1881 -0.1070 22948TIP3 H130353 6.548 0.745 2.157 1.3646 -1.1771 0.2797 22948TIP3 H230354 6.573 0.669 2.286 0.7678 2.3667 2.6383 22949TIP3 OH230355 9.265 7.373 10.067 -0.2319 -0.1711 0.1594 22949TIP3 H130356 9.216 7.328 10.136 0.6545 0.2275 1.0731 22949TIP3 H230357 9.357 7.362 10.092 0.0987 0.1114 -0.8819 22950TIP3 OH230358 6.141 8.183 0.871 -0.5394 0.4736 0.2299 22950TIP3 H130359 6.062 8.135 0.896 1.2417 -2.0913 1.3227 22950TIP3 H230360 6.166 8.145 0.786 -0.2249 0.9748 0.0905 22951TIP3 OH230361 9.331 3.308 2.400 0.0858 0.0578 -0.0961 22951TIP3 H130362 9.391 3.380 2.381 -1.2102 1.5415 1.2449 22951TIP3 H230363 9.271 3.307 2.325 0.7227 -0.3353 -0.6165 22952TIP3 OH230364 1.014 2.031 8.079 -0.2912 -0.7775 0.2639 22952TIP3 H130365 1.002 2.012 8.172 2.4015 1.3168 1.1573 22952TIP3 H230366 1.023 1.945 8.038 0.0816 -1.7168 2.2081 22953TIP3 OH230367 5.670 7.257 0.131 -0.1995 1.0370 -0.3665 22953TIP3 H130368 5.721 7.335 0.106 1.0627 -0.1466 -1.6952 22953TIP3 H230369 5.682 7.197 0.057 0.8408 -1.3389 1.6286 22954TIP3 OH230370 0.948 1.655 8.661 -0.0280 -0.2238 -0.3172 22954TIP3 H130371 0.881 1.604 8.706 -0.1077 0.2643 0.1245 22954TIP3 H230372 1.004 1.589 8.620 -0.8259 -0.6321 -0.7791 22955TIP3 OH230373 11.815 8.370 8.992 0.2712 -0.1406 0.0132 22955TIP3 H130374 11.868 8.329 8.923 0.8361 -0.7125 0.7722 22955TIP3 H230375 11.874 8.377 9.066 0.0448 1.6532 0.0620 22956TIP3 OH230376 8.187 1.939 3.558 0.0725 0.0888 0.3007 22956TIP3 H130377 8.228 2.021 3.529 0.2692 -0.1738 -0.1755 22956TIP3 H230378 8.134 1.911 3.483 1.7104 -1.3477 -0.4026 22957TIP3 OH230379 2.348 8.233 3.437 -0.2068 -0.2854 -0.1291 22957TIP3 H130380 2.286 8.235 3.364 -2.7090 -1.8120 1.8319 22957TIP3 H230381 2.433 8.251 3.396 -1.6164 -0.0946 -3.2368 22958TIP3 OH230382 3.944 0.821 1.663 -0.4963 -0.1445 -0.0674 22958TIP3 H130383 3.969 0.760 1.732 -3.0396 -1.5134 -0.2187 22958TIP3 H230384 4.011 0.810 1.595 1.9600 1.1038 1.9738 22959TIP3 OH230385 5.929 7.980 0.915 -0.6018 0.1099 0.3727 22959TIP3 H130386 6.008 7.962 0.865 0.0919 -0.0409 1.4892 22959TIP3 H230387 5.861 7.929 0.872 0.0152 -0.1754 -0.2809 22960TIP3 OH230388 8.200 0.047 10.929 -0.0866 0.7167 -0.0596 22960TIP3 H130389 8.261 0.008 10.992 -0.4040 2.2876 1.2750 22960TIP3 H230390 8.191 0.138 10.958 -2.5019 0.7191 -0.6458 22961TIP3 OH230391 2.758 9.589 1.746 0.3076 -0.9629 0.0435 22961TIP3 H130392 2.731 9.640 1.822 0.6771 0.9274 -1.0352 22961TIP3 H230393 2.676 9.559 1.706 -0.0368 0.4383 -0.3643 22962TIP3 OH230394 1.224 6.115 1.598 -0.4994 0.5554 0.2152 22962TIP3 H130395 1.236 6.173 1.522 -1.0449 -0.0188 -0.3103 22962TIP3 H230396 1.215 6.175 1.672 0.3809 1.1179 -0.1161 22963TIP3 OH230397 8.948 0.029 1.527 -0.0753 0.5355 0.2172 22963TIP3 H130398 8.932 0.025 1.621 -2.8094 -0.2725 -0.2088 22963TIP3 H230399 8.957 0.123 1.508 -1.2653 0.8427 1.0588 22964TIP3 OH230400 6.008 3.998 3.206 0.2076 0.3079 0.3241 22964TIP3 H130401 5.958 3.934 3.255 -0.1758 0.3736 0.0242 22964TIP3 H230402 6.064 3.946 3.148 1.4710 0.2040 1.5952 22965TIP3 OH230403 4.933 0.273 1.664 0.0728 0.1463 -0.3875 22965TIP3 H130404 4.898 0.250 1.750 -0.1306 -0.1458 -0.5463 22965TIP3 H230405 4.892 0.211 1.604 1.8088 -1.0322 -0.4169 22966TIP3 OH230406 3.293 12.122 0.483 -0.1485 0.9833 -0.7406 22966TIP3 H130407 3.272 12.067 0.407 -0.7600 -0.1857 0.2484 22966TIP3 H230408 3.253 0.038 0.463 -0.9607 0.4613 -1.3922 22967TIP3 OH230409 6.279 8.255 9.238 0.5786 0.0765 -0.0968 22967TIP3 H130410 6.363 8.269 9.195 0.2316 0.9391 -0.5133 22967TIP3 H230411 6.226 8.209 9.173 0.3644 0.5364 -0.2506 22968TIP3 OH230412 9.325 1.725 9.375 0.1508 0.1640 0.1953 22968TIP3 H130413 9.281 1.702 9.457 -2.3708 0.9081 -0.8463 22968TIP3 H230414 9.288 1.665 9.310 -1.1099 2.2627 -1.1471 22969TIP3 OH230415 5.293 7.307 8.107 -0.9006 0.3663 0.1479 22969TIP3 H130416 5.230 7.374 8.132 -1.3758 0.0082 -0.0798 22969TIP3 H230417 5.241 7.240 8.063 -0.3804 0.0070 0.0693 22970TIP3 OH230418 5.602 1.016 2.038 0.4882 0.1806 -0.1418 22970TIP3 H130419 5.686 0.974 2.020 1.6575 2.2753 0.1593 22970TIP3 H230420 5.596 1.020 2.133 0.1099 0.1937 -0.1635 22971TIP3 OH230421 8.412 11.536 0.388 -0.1942 0.2554 -0.1462 22971TIP3 H130422 8.409 11.462 0.448 -0.9188 -0.0199 -0.5093 22971TIP3 H230423 8.341 11.520 0.326 -1.6918 2.2660 0.9505 22972TIP3 OH230424 12.008 0.715 10.779 0.1144 0.0723 0.6334 22972TIP3 H130425 12.101 0.699 10.763 -0.0005 0.8657 -1.1041 22972TIP3 H230426 11.984 0.651 10.846 1.5920 -1.0745 0.1372 22973TIP3 OH230427 2.705 3.380 8.308 0.3418 0.1824 -0.0649 22973TIP3 H130428 2.612 3.367 8.289 0.2927 0.9396 -0.3790 22973TIP3 H230429 2.744 3.407 8.225 0.5909 1.1191 0.3283 22974TIP3 OH230430 7.426 1.511 10.131 -1.1024 -0.3019 0.0513 22974TIP3 H130431 7.362 1.530 10.063 -2.4713 1.4179 1.7021 22974TIP3 H230432 7.416 1.582 10.195 1.2651 -0.9281 1.2485 22975TIP3 OH230433 3.627 8.515 1.830 0.0676 -0.3725 -0.3301 22975TIP3 H130434 3.659 8.451 1.766 -1.1501 -1.0791 -0.2532 22975TIP3 H230435 3.621 8.466 1.912 -0.1575 0.0366 -0.0979 22976TIP3 OH230436 8.636 6.543 9.163 -0.0110 -0.2530 0.0623 22976TIP3 H130437 8.554 6.500 9.186 -1.2059 -0.0355 -3.3241 22976TIP3 H230438 8.684 6.476 9.113 -0.0710 0.9158 -1.6527 22977TIP3 OH230439 6.069 9.214 8.232 -0.2800 -0.1206 0.2043 22977TIP3 H130440 5.997 9.207 8.295 -0.3012 1.9840 0.4791 22977TIP3 H230441 6.025 9.229 8.148 -0.2286 -2.2578 -0.2481 22978TIP3 OH230442 4.023 11.435 0.892 -0.2289 -0.1304 -0.1375 22978TIP3 H130443 4.016 11.523 0.930 -0.3445 -0.5887 0.9337 22978TIP3 H230444 4.049 11.380 0.965 -2.1325 -1.3452 -0.3075 22979TIP3 OH230445 6.423 4.791 9.946 -0.5605 -0.2846 0.1670 22979TIP3 H130446 6.403 4.735 10.021 -0.6042 -1.7816 -0.9283 22979TIP3 H230447 6.433 4.730 9.873 0.9061 1.0144 -0.7649 22980TIP3 OH230448 10.950 11.334 10.996 -0.4164 -0.8141 -0.0956 22980TIP3 H130449 10.999 11.270 11.048 2.1731 -0.2543 -1.6268 22980TIP3 H230450 11.015 11.401 10.973 -2.1082 0.4002 -1.6806 22981TIP3 OH230451 11.800 11.969 7.044 -0.2809 -0.1991 -0.0139 22981TIP3 H130452 11.786 11.963 6.950 -0.5658 -0.0398 0.0175 22981TIP3 H230453 11.714 11.988 7.080 -0.0862 0.2203 0.2370 22982TIP3 OH230454 0.464 5.894 1.673 -0.8466 -0.3347 -0.0423 22982TIP3 H130455 0.456 5.840 1.751 -0.6195 -1.0409 -0.5041 22982TIP3 H230456 0.545 5.942 1.686 -0.9265 -0.2762 0.2577 22983TIP3 OH230457 8.753 5.980 8.787 1.2951 0.0082 0.4740 22983TIP3 H130458 8.831 6.004 8.838 1.0930 1.3850 0.1876 22983TIP3 H230459 8.679 6.011 8.840 1.0203 0.0909 0.0507 22984TIP3 OH230460 1.110 5.886 2.113 0.4139 -0.1005 -0.8663 22984TIP3 H130461 1.072 5.973 2.124 1.7205 0.3404 0.5775 22984TIP3 H230462 1.139 5.883 2.022 -1.7678 0.0445 -1.6156 22985TIP3 OH230463 2.937 6.802 10.204 -0.2541 0.4835 0.4720 22985TIP3 H130464 2.876 6.756 10.261 -1.1246 -0.6280 -1.2663 22985TIP3 H230465 2.960 6.738 10.136 1.7331 1.3363 0.2539 22986TIP3 OH230466 4.497 6.357 1.574 -0.3245 -0.1118 -0.1986 22986TIP3 H130467 4.497 6.433 1.633 1.8394 -1.2959 1.4640 22986TIP3 H230468 4.441 6.293 1.616 1.7007 -1.1891 1.0300 22987TIP3 OH230469 8.117 2.307 7.977 -0.2586 0.6578 0.0932 22987TIP3 H130470 8.099 2.334 8.067 2.5365 -0.2046 1.0160 22987TIP3 H230471 8.201 2.262 7.982 0.9772 2.2759 -3.2890 22988TIP3 OH230472 2.217 0.417 3.431 -0.2014 -0.6862 -0.1322 22988TIP3 H130473 2.289 0.426 3.493 -1.5734 -1.3982 1.6408 22988TIP3 H230474 2.233 0.333 3.388 0.1174 -0.7737 0.1533 22989TIP3 OH230475 2.499 0.319 6.865 0.1198 -0.1955 0.0706 22989TIP3 H130476 2.592 0.311 6.847 -0.2102 -1.9559 -1.0272 22989TIP3 H230477 2.473 0.233 6.897 -0.7385 0.8644 2.5293 22990TIP3 OH230478 0.980 4.413 1.699 -0.1316 -0.0554 0.0201 22990TIP3 H130479 1.067 4.435 1.668 0.0490 -0.8604 -0.0730 22990TIP3 H230480 0.921 4.446 1.632 0.1935 -0.8095 -0.6553 22991TIP3 OH230481 0.391 2.501 2.068 -0.6361 -0.1198 0.0759 22991TIP3 H130482 0.386 2.596 2.080 -2.0831 -0.0364 -0.9004 22991TIP3 H230483 0.334 2.484 1.993 1.5956 -1.4680 -1.4306 22992TIP3 OH230484 6.581 6.411 10.351 -0.0857 0.6949 0.4750 22992TIP3 H130485 6.505 6.427 10.406 -1.1306 -0.1338 -0.6644 22992TIP3 H230486 6.570 6.470 10.276 -0.3657 -0.4213 -0.3853 22993TIP3 OH230487 5.544 0.939 8.468 -0.1588 -0.2951 -0.2884 22993TIP3 H130488 5.451 0.946 8.491 -0.1922 0.1551 -0.5509 22993TIP3 H230489 5.550 0.973 8.379 0.3699 0.4292 0.0051 22994TIP3 OH230490 6.005 9.173 10.690 0.6864 0.2858 0.1836 22994TIP3 H130491 5.998 9.096 10.746 -0.6344 0.1588 -0.1119 22994TIP3 H230492 6.064 9.147 10.619 -0.5858 -0.8499 -0.5064 22995TIP3 OH230493 7.510 6.836 10.314 -0.3726 -0.1034 -0.1739 22995TIP3 H130494 7.474 6.888 10.386 -0.8680 0.2869 -0.6987 22995TIP3 H230495 7.547 6.900 10.254 0.0221 -0.4274 -0.2782 22996TIP3 OH230496 11.389 8.218 8.265 -0.8995 -0.0829 -0.4088 22996TIP3 H130497 11.305 8.186 8.233 -0.9754 2.1033 -2.6171 22996TIP3 H230498 11.438 8.138 8.285 -2.9616 -1.4289 -0.3601 22997TIP3 OH230499 10.601 7.773 10.543 -0.3230 -0.6226 0.4469 22997TIP3 H130500 10.556 7.813 10.468 -0.8975 -0.4450 0.8716 22997TIP3 H230501 10.576 7.828 10.618 3.4308 1.6937 0.2556 22998TIP3 OH230502 5.254 5.772 9.802 0.2239 0.2496 -0.4121 22998TIP3 H130503 5.230 5.805 9.716 0.4546 -0.1040 -0.6091 22998TIP3 H230504 5.279 5.851 9.851 0.6793 0.3833 -0.8506 22999TIP3 OH230505 0.078 2.304 8.000 0.1212 -0.3758 -0.7434 22999TIP3 H130506 0.131 2.227 8.021 0.0722 -0.1438 0.2851 22999TIP3 H230507 0.128 2.349 7.931 2.1854 0.7118 1.3291 23000TIP3 OH230508 7.270 6.246 0.215 0.2318 -0.2932 0.3832 23000TIP3 H130509 7.354 6.228 0.171 1.1319 1.0257 1.4728 23000TIP3 H230510 7.258 6.173 0.275 1.5424 0.3902 1.5190 23001TIP3 OH230511 1.538 7.718 8.722 -0.1296 0.4079 -0.8230 23001TIP3 H130512 1.554 7.624 8.731 0.7657 0.5420 -0.8804 23001TIP3 H230513 1.499 7.727 8.634 3.2613 0.4333 -2.4797 23002TIP3 OH230514 0.555 1.268 8.306 -0.2726 0.2470 0.1485 23002TIP3 H130515 0.575 1.361 8.297 1.6811 -0.0882 0.3923 23002TIP3 H230516 0.463 1.265 8.329 -0.1398 2.1856 1.1784 23003TIP3 OH230517 7.618 4.568 2.258 -0.2053 -0.1664 0.5141 23003TIP3 H130518 7.611 4.522 2.342 1.0103 -1.8977 -0.2666 23003TIP3 H230519 7.529 4.594 2.237 -0.6363 -0.3555 1.9854 23004TIP3 OH230520 8.895 1.762 9.215 0.1257 0.1743 0.0353 23004TIP3 H130521 8.979 1.787 9.176 0.9872 -1.1360 0.9857 23004TIP3 H230522 8.905 1.783 9.308 -0.4441 -0.3961 0.2299 23005TIP3 OH230523 10.613 10.844 9.252 0.2746 0.5166 -0.0938 23005TIP3 H130524 10.634 10.823 9.343 -2.3920 0.6135 0.6471 23005TIP3 H230525 10.696 10.838 9.205 1.1837 -3.4381 1.6071 23006TIP3 OH230526 7.096 8.773 10.023 -0.2615 0.2363 -0.7908 23006TIP3 H130527 7.128 8.835 9.957 0.1608 3.7634 2.3358 23006TIP3 H230528 7.162 8.704 10.026 0.5449 0.8390 -2.8241 23007TIP3 OH230529 10.709 4.293 7.836 0.5186 -0.9585 0.1794 23007TIP3 H130530 10.785 4.349 7.829 0.0496 -0.4007 -0.6207 23007TIP3 H230531 10.638 4.352 7.863 0.0680 -1.1900 -0.4709 23008TIP3 OH230532 10.727 6.221 10.796 -0.1097 -0.5358 -0.2041 23008TIP3 H130533 10.649 6.173 10.771 -0.1290 -0.6205 0.0188 23008TIP3 H230534 10.722 6.303 10.746 -1.0968 0.1225 0.9259 23009TIP3 OH230535 7.600 3.734 0.815 0.1031 -0.0976 0.1312 23009TIP3 H130536 7.692 3.713 0.800 -0.1420 -1.2977 0.2486 23009TIP3 H230537 7.554 3.652 0.801 -1.2701 0.9648 -2.4202 23010TIP3 OH230538 6.048 10.064 7.391 0.1554 0.0170 -0.5732 23010TIP3 H130539 5.971 10.027 7.348 0.8871 0.5466 -2.4211 23010TIP3 H230540 6.115 10.068 7.322 0.8405 2.5527 0.1495 23011TIP3 OH230541 11.917 8.312 0.097 0.1525 0.3063 0.6555 23011TIP3 H130542 11.961 8.321 0.181 0.1096 -0.4877 0.7717 23011TIP3 H230543 11.906 8.217 0.086 -0.4302 0.4368 0.0634 23012TIP3 OH230544 6.188 11.865 0.309 -0.2803 -0.4250 -0.0590 23012TIP3 H130545 6.186 11.772 0.286 0.2321 -0.4662 0.0528 23012TIP3 H230546 6.195 11.865 0.405 -2.1521 -0.2585 0.1126 23013TIP3 OH230547 4.574 9.801 0.721 0.1563 -0.6730 -0.3435 23013TIP3 H130548 4.638 9.782 0.652 -0.8874 -0.5136 -1.3935 23013TIP3 H230549 4.491 9.809 0.675 -0.2576 1.5524 0.6608 23014TIP3 OH230550 9.079 1.027 2.397 0.1191 0.2806 -0.0523 23014TIP3 H130551 9.063 1.006 2.305 0.4179 1.4347 -0.3792 23014TIP3 H230552 8.992 1.047 2.432 0.1340 0.8941 -0.3589 23015TIP3 OH230553 0.945 6.879 7.894 0.1095 -0.0292 0.1293 23015TIP3 H130554 0.890 6.929 7.833 1.0312 0.7061 -0.1175 23015TIP3 H230555 0.896 6.881 7.976 0.1465 1.3386 0.1376 23016TIP3 OH230556 9.701 0.565 7.291 -0.0949 -0.6956 0.3087 23016TIP3 H130557 9.610 0.534 7.292 -0.5133 0.2222 -2.5668 23016TIP3 H230558 9.735 0.541 7.378 -3.5517 0.4668 2.1654 23017TIP3 OH230559 10.791 10.034 10.003 0.1409 -0.1403 0.2625 23017TIP3 H130560 10.751 10.120 9.989 1.3870 0.5465 0.7595 23017TIP3 H230561 10.789 10.021 10.098 0.1700 -0.5478 0.2088 23018TIP3 OH230562 6.685 8.968 0.544 -0.7388 0.1003 -0.0026 23018TIP3 H130563 6.612 8.907 0.552 -0.6299 -0.2799 -1.6207 23018TIP3 H230564 6.730 8.942 0.464 -1.4236 3.0918 -1.5077 23019TIP3 OH230565 7.416 8.657 0.385 0.3764 0.0488 0.6997 23019TIP3 H130566 7.378 8.578 0.347 1.2962 -1.3860 2.5753 23019TIP3 H230567 7.473 8.625 0.455 -0.3120 2.4485 2.4885 23020TIP3 OH230568 10.150 5.097 9.095 0.5786 -0.4323 0.1214 23020TIP3 H130569 10.238 5.110 9.130 0.3054 0.9666 0.3164 23020TIP3 H230570 10.100 5.172 9.126 -0.3495 -0.5102 -1.1274 23021TIP3 OH230571 5.159 10.106 3.989 0.0318 -0.7032 0.0044 23021TIP3 H130572 5.144 10.201 3.988 1.7028 -0.3802 1.4862 23021TIP3 H230573 5.233 10.093 3.930 1.0469 -0.8236 1.2832 23022TIP3 OH230574 11.169 3.619 1.837 0.8411 0.5055 0.1898 23022TIP3 H130575 11.185 3.550 1.900 1.9277 0.3898 -0.1896 23022TIP3 H230576 11.190 3.580 1.752 -1.6100 0.3315 -0.3900 23023TIP3 OH230577 2.247 10.310 0.613 0.4583 -0.1391 -0.0945 23023TIP3 H130578 2.288 10.246 0.672 1.0421 -0.5923 -0.9679 23023TIP3 H230579 2.321 10.359 0.577 0.5073 -2.1030 -3.0228 23024TIP3 OH230580 6.340 11.130 8.230 -0.1305 0.1813 -0.8519 23024TIP3 H130581 6.257 11.173 8.254 -0.2614 -0.2670 -0.4869 23024TIP3 H230582 6.321 11.036 8.235 0.3581 0.0763 -0.9153 23025TIP3 OH230583 8.909 1.141 8.181 0.0362 0.0770 0.8859 23025TIP3 H130584 8.965 1.209 8.220 1.1182 0.4767 -1.2074 23025TIP3 H230585 8.965 1.063 8.179 -0.0853 -0.0003 0.4031 23026TIP3 OH230586 0.207 7.260 2.834 -0.7302 0.0320 0.0771 23026TIP3 H130587 0.195 7.331 2.897 0.0064 0.2701 -0.0418 23026TIP3 H230588 0.293 7.276 2.796 -1.7096 0.7194 -2.0339 23027TIP3 OH230589 8.029 4.357 0.045 -0.2074 0.7670 0.1280 23027TIP3 H130590 8.008 4.349 11.019 2.4371 1.2496 -0.5941 23027TIP3 H230591 7.955 4.405 0.082 -0.6987 1.7923 -2.0094 23028TIP3 OH230592 8.997 10.688 9.910 -0.2803 0.2262 0.5934 23028TIP3 H130593 8.956 10.766 9.874 -0.5029 0.3038 1.0064 23028TIP3 H230594 9.091 10.707 9.909 -0.1944 -0.1787 -0.8967 23029TIP3 OH230595 11.855 6.855 2.599 -0.0390 0.5989 0.2425 23029TIP3 H130596 11.779 6.907 2.624 -0.1539 0.4383 0.2254 23029TIP3 H230597 11.922 6.880 2.663 -0.0900 0.7752 0.2286 23030TIP3 OH230598 1.266 4.143 8.101 0.3987 -0.0695 0.2580 23030TIP3 H130599 1.332 4.184 8.157 -0.1809 0.2580 0.7079 23030TIP3 H230600 1.205 4.214 8.080 -0.0259 -0.4580 0.1612 23031TIP3 OH230601 8.510 0.145 8.586 0.4041 -0.1571 0.2079 23031TIP3 H130602 8.495 0.052 8.602 -1.7805 0.0346 -0.3623 23031TIP3 H230603 8.539 0.180 8.670 1.9218 -1.4408 0.2565 23032TIP3 OH230604 5.592 8.199 0.970 -0.4368 0.8842 -0.1906 23032TIP3 H130605 5.655 8.266 0.942 0.3245 -1.0475 -3.7022 23032TIP3 H230606 5.507 8.245 0.970 0.2655 2.2542 -0.9288 23033TIP3 OH230607 8.177 5.407 1.460 -0.2635 0.8750 0.4155 23033TIP3 H130608 8.159 5.322 1.420 1.4688 -0.0206 1.4204 23033TIP3 H230609 8.096 5.430 1.506 0.0388 -1.5900 2.3973 23034TIP3 OH230610 5.241 2.836 4.602 0.1135 -0.2737 0.2507 23034TIP3 H130611 5.241 2.743 4.576 0.3055 0.1413 -1.3445 23034TIP3 H230612 5.210 2.882 4.525 -1.1030 0.9302 1.4022 23035TIP3 OH230613 11.155 0.436 9.282 0.3463 -0.2081 0.3997 23035TIP3 H130614 11.247 0.455 9.300 1.1419 -0.9908 -2.4303 23035TIP3 H230615 11.123 0.512 9.233 0.0411 -0.7663 -0.2883 23036TIP3 OH230616 11.377 5.446 9.163 0.2825 -0.0097 0.6375 23036TIP3 H130617 11.362 5.494 9.082 -0.0308 0.8026 1.1719 23036TIP3 H230618 11.292 5.447 9.207 -0.0556 -2.0382 0.1568 23037TIP3 OH230619 2.785 1.089 2.853 0.3177 0.3747 0.5230 23037TIP3 H130620 2.714 1.149 2.831 1.4376 1.6705 0.3182 23037TIP3 H230621 2.755 1.004 2.822 -1.5887 0.6878 1.4146 23038TIP3 OH230622 3.611 1.869 3.879 -0.2886 0.0302 -0.3044 23038TIP3 H130623 3.673 1.940 3.894 1.5970 -1.6964 0.4763 23038TIP3 H230624 3.580 1.883 3.789 0.9185 1.1621 -0.5770 23039TIP3 OH230625 5.687 10.112 0.717 -0.3809 -0.4315 0.1720 23039TIP3 H130626 5.709 10.180 0.653 -1.1726 -0.0936 0.2501 23039TIP3 H230627 5.746 10.128 0.790 -1.3130 0.8893 0.6657 23040TIP3 OH230628 6.573 8.938 1.449 -0.0696 -0.5326 -0.1444 23040TIP3 H130629 6.488 8.899 1.429 0.1777 -1.1053 -0.0959 23040TIP3 H230630 6.554 9.003 1.517 -0.8016 0.8888 -1.6334 23041TIP3 OH230631 11.562 5.137 0.992 0.1365 0.1114 -0.1170 23041TIP3 H130632 11.508 5.180 1.058 1.1811 0.3594 0.5909 23041TIP3 H230633 11.588 5.207 0.932 0.1020 0.0812 -0.1678 23042TIP3 OH230634 12.045 8.693 2.778 -0.8249 -0.3822 -0.2702 23042TIP3 H130635 12.041 8.731 2.691 0.4009 -0.7896 -0.5329 23042TIP3 H230636 12.011 8.761 2.836 -2.4811 -0.4259 -1.1279 23043TIP3 OH230637 5.018 8.071 1.389 0.0654 -0.6996 0.5846 23043TIP3 H130638 4.993 8.013 1.317 -1.9493 -0.4801 1.0516 23043TIP3 H230639 4.957 8.049 1.459 -0.4371 1.6427 0.9343 23044TIP3 OH230640 11.147 2.729 4.057 -0.0532 0.4474 -0.2242 23044TIP3 H130641 11.146 2.727 3.961 -0.3955 0.7886 -0.2275 23044TIP3 H230642 11.057 2.710 4.082 -0.4288 2.3871 -0.0031 23045TIP3 OH230643 2.872 11.707 10.034 0.4522 0.1954 -0.1106 23045TIP3 H130644 2.920 11.684 10.113 -0.8303 -1.3347 0.2596 23045TIP3 H230645 2.793 11.653 10.036 0.0137 0.6644 -2.0600 23046TIP3 OH230646 11.814 10.123 1.528 -0.0866 -0.3929 0.0923 23046TIP3 H130647 11.873 10.069 1.476 0.4548 -2.1258 2.3483 23046TIP3 H230648 11.728 10.108 1.489 0.6408 0.7070 -2.0714 23047TIP3 OH230649 1.086 2.793 9.762 0.7184 0.0261 0.6141 23047TIP3 H130650 1.141 2.872 9.765 0.4600 0.3831 -1.7868 23047TIP3 H230651 1.137 2.731 9.710 -0.8356 0.1962 -1.2351 23048TIP3 OH230652 8.385 7.903 9.030 0.1589 0.9780 0.9462 23048TIP3 H130653 8.396 7.869 8.942 -0.3154 2.6455 0.2011 23048TIP3 H230654 8.334 7.835 9.076 -0.8036 0.6996 -0.4761 23049TIP3 OH230655 9.817 8.238 9.295 -0.3362 0.4823 0.5617 23049TIP3 H130656 9.798 8.158 9.343 -1.5289 -0.0077 -0.6555 23049TIP3 H230657 9.764 8.231 9.215 1.9562 1.0106 -1.0885 23050TIP3 OH230658 3.729 1.681 8.118 -0.1159 -0.2680 -0.1923 23050TIP3 H130659 3.662 1.746 8.139 0.6696 0.0905 1.3584 23050TIP3 H230660 3.695 1.636 8.040 -2.9045 -1.1500 1.4011 23051TIP3 OH230661 10.242 4.378 3.576 0.1344 0.1662 -0.1237 23051TIP3 H130662 10.242 4.443 3.506 1.3995 0.9236 0.5271 23051TIP3 H230663 10.182 4.413 3.642 -0.6474 -0.2821 -0.5955 23052TIP3 OH230664 6.571 5.217 10.044 -0.9367 0.2361 -0.0743 23052TIP3 H130665 6.618 5.234 10.125 1.1323 -0.5135 -1.0477 23052TIP3 H230666 6.545 5.303 10.012 -0.2715 0.6649 0.5232 23053TIP3 OH230667 10.367 10.328 10.707 -0.1548 0.3491 0.6328 23053TIP3 H130668 10.371 10.408 10.654 -0.1095 -0.3558 -0.4546 23053TIP3 H230669 10.277 10.297 10.695 0.7341 -1.6528 -1.8805 23054TIP3 OH230670 9.697 5.506 0.546 -0.0932 0.1505 0.5582 23054TIP3 H130671 9.728 5.433 0.598 -0.2091 0.4127 1.0032 23054TIP3 H230672 9.679 5.469 0.460 1.1813 -0.0634 0.3694 23055TIP3 OH230673 4.789 4.235 2.164 -0.1515 -0.9614 -0.3030 23055TIP3 H130674 4.744 4.155 2.137 -0.5393 -0.8884 0.1113 23055TIP3 H230675 4.747 4.260 2.246 1.8126 -1.8515 1.0554 23056TIP3 OH230676 0.148 10.864 2.676 -0.5470 -0.2235 -0.5151 23056TIP3 H130677 0.071 10.902 2.718 -0.7781 -0.4203 -0.7577 23056TIP3 H230678 0.115 10.790 2.626 -0.3745 0.3535 -1.5342 23057TIP3 OH230679 9.917 7.284 7.901 0.0236 -0.1216 0.3730 23057TIP3 H130680 9.956 7.235 7.974 0.3047 -0.3806 0.0507 23057TIP3 H230681 9.865 7.219 7.854 -2.3507 0.6061 1.8635 23058TIP3 OH230682 2.208 2.106 4.031 0.1953 -0.4695 -0.0514 23058TIP3 H130683 2.272 2.041 4.058 -0.2806 -0.7429 0.4451 23058TIP3 H230684 2.191 2.157 4.111 1.6064 1.1978 -0.7420 23059TIP3 OH230685 5.088 4.391 10.277 1.0139 0.8159 0.2606 23059TIP3 H130686 5.009 4.380 10.330 1.2687 -0.4792 0.4014 23059TIP3 H230687 5.127 4.303 10.273 1.9661 1.2539 -0.5587 23060TIP3 OH230688 5.448 7.905 7.031 -0.8253 0.1495 -0.3512 23060TIP3 H130689 5.491 7.830 6.989 1.2466 0.3786 1.2235 23060TIP3 H230690 5.368 7.869 7.070 -1.7938 -0.4419 -2.6866 23061TIP3 OH230691 3.969 7.772 8.701 0.0935 -0.0406 -0.2143 23061TIP3 H130692 3.928 7.834 8.761 0.2966 -0.4073 0.3030 23061TIP3 H230693 4.010 7.827 8.634 -0.0486 0.3696 0.0344 23062TIP3 OH230694 4.900 2.814 0.921 0.0765 -0.7360 0.1789 23062TIP3 H130695 4.900 2.910 0.918 -0.3518 -0.5350 3.3545 23062TIP3 H230696 4.989 2.789 0.897 0.4277 0.5130 0.1237 23063TIP3 OH230697 3.175 1.596 2.418 -0.0197 -0.9684 -0.4229 23063TIP3 H130698 3.248 1.567 2.472 0.8388 -1.6413 -1.8993 23063TIP3 H230699 3.162 1.526 2.355 -0.1372 0.3451 -1.9259 23064TIP3 OH230700 1.460 0.731 9.054 -0.0521 0.2446 0.3149 23064TIP3 H130701 1.439 0.765 8.967 -0.6617 5.9536 2.3005 23064TIP3 H230702 1.555 0.735 9.059 -0.0982 1.7654 0.4443 23065TIP3 OH230703 5.968 10.306 9.060 -0.0203 0.6468 0.7034 23065TIP3 H130704 5.955 10.322 9.154 -0.5484 -1.0079 0.9336 23065TIP3 H230705 5.880 10.290 9.026 0.2893 0.0533 0.1643 23066TIP3 OH230706 9.555 10.865 2.815 -0.3549 0.6103 -0.4290 23066TIP3 H130707 9.540 10.953 2.780 1.7388 1.7994 1.4070 23066TIP3 H230708 9.505 10.862 2.896 -1.1191 -0.2747 -0.9015 23067TIP3 OH230709 7.338 1.816 8.672 -0.4462 0.3666 0.4202 23067TIP3 H130710 7.243 1.822 8.687 -0.3250 2.0413 0.6887 23067TIP3 H230711 7.374 1.891 8.719 0.7335 1.3253 -1.8577 23068TIP3 OH230712 4.649 4.143 0.446 0.3712 0.3140 0.0606 23068TIP3 H130713 4.637 4.205 0.518 0.5381 2.0353 -1.3356 23068TIP3 H230714 4.624 4.192 0.367 1.8679 -0.9452 -1.2589 23069TIP3 OH230715 0.722 11.470 10.581 -0.0396 0.1160 0.4553 23069TIP3 H130716 0.711 11.497 10.672 -0.0873 2.0926 -0.0860 23069TIP3 H230717 0.799 11.414 10.581 -1.0028 -1.2883 1.9379 23070TIP3 OH230718 2.264 6.397 3.487 -0.5676 -0.0032 0.8066 23070TIP3 H130719 2.280 6.404 3.581 -1.4122 -1.9136 1.1292 23070TIP3 H230720 2.306 6.475 3.450 1.3622 -0.1324 2.5589 23071TIP3 OH230721 5.186 7.203 1.744 -0.3881 -0.0600 0.4431 23071TIP3 H130722 5.229 7.189 1.828 -0.3549 1.0976 0.6453 23071TIP3 H230723 5.118 7.137 1.740 0.6222 -1.1434 0.6638 23072TIP3 OH230724 3.232 8.534 0.199 0.2200 -0.3753 0.8666 23072TIP3 H130725 3.168 8.602 0.179 0.4857 -0.1894 0.6338 23072TIP3 H230726 3.201 8.494 0.280 -0.9314 -1.2211 0.0407 23073TIP3 OH230727 8.910 10.025 10.996 0.0230 0.1780 0.0178 23073TIP3 H130728 8.898 10.117 10.976 -2.4798 -0.5700 -2.6469 23073TIP3 H230729 9.005 10.011 10.993 0.3181 2.1426 -2.4282 23074TIP3 OH230730 5.919 11.935 9.133 -0.0293 -0.3911 0.3283 23074TIP3 H130731 5.866 11.930 9.053 -0.0561 1.3645 0.1984 23074TIP3 H230732 5.862 11.899 9.201 -1.8345 2.1772 0.3490 23075TIP3 OH230733 6.488 10.984 8.451 0.0664 0.4441 -0.2089 23075TIP3 H130734 6.576 11.018 8.466 0.0148 0.4196 0.1613 23075TIP3 H230735 6.460 11.024 8.368 0.3510 0.5961 -0.2324 23076TIP3 OH230736 6.651 5.904 2.742 0.8095 0.6945 -0.3687 23076TIP3 H130737 6.599 5.979 2.714 0.4861 -0.2502 -2.5340 23076TIP3 H230738 6.732 5.942 2.776 -0.2084 2.0745 0.5742 23077TIP3 OH230739 7.617 5.928 9.443 0.2270 0.9359 0.2045 23077TIP3 H130740 7.634 5.893 9.356 2.8499 -0.6785 1.2659 23077TIP3 H230741 7.667 6.010 9.446 1.6383 0.0827 0.7445 23078TIP3 OH230742 1.956 2.372 9.056 -0.6306 -0.1862 -0.0114 23078TIP3 H130743 1.933 2.447 9.001 -1.0405 -1.2026 -1.2730 23078TIP3 H230744 2.052 2.367 9.051 -0.7219 -0.9188 -1.5717 23079TIP3 OH230745 7.041 1.647 9.047 -0.2500 -0.1591 -0.0443 23079TIP3 H130746 6.948 1.665 9.064 -0.0999 -0.2880 0.9685 23079TIP3 H230747 7.085 1.667 9.129 0.5767 -0.4397 -0.4088 23080TIP3 OH230748 7.083 6.645 10.242 0.3645 -0.1750 -0.2668 23080TIP3 H130749 7.177 6.646 10.258 0.5842 -0.1393 -1.4293 23080TIP3 H230750 7.071 6.573 10.180 -0.6768 -1.5515 1.4446 23081TIP3 OH230751 3.878 8.373 3.113 -0.2333 1.0397 0.0983 23081TIP3 H130752 3.884 8.426 3.192 -0.3000 0.5066 0.4655 23081TIP3 H230753 3.813 8.418 3.059 -1.0420 0.7788 0.8438 23082TIP3 OH230754 3.482 9.440 10.919 0.0238 0.1024 0.2275 23082TIP3 H130755 3.446 9.527 10.936 -1.0629 -0.0520 -1.0918 23082TIP3 H230756 3.457 9.421 10.828 -0.5053 -1.9169 0.7362 23083TIP3 OH230757 10.675 10.127 7.973 0.0082 -0.4157 -0.2800 23083TIP3 H130758 10.655 10.035 7.985 -0.0421 -0.7346 -2.3449 23083TIP3 H230759 10.591 10.168 7.951 0.1316 -0.0106 -0.0065 23084TIP3 OH230760 2.066 8.427 8.160 0.0975 0.3305 0.2163 23084TIP3 H130761 2.086 8.365 8.230 -0.6393 1.2101 1.2268 23084TIP3 H230762 2.085 8.513 8.197 1.1416 0.7301 -1.1844 23085TIP3 OH230763 10.496 8.066 6.748 0.1085 0.4162 -0.3075 23085TIP3 H130764 10.523 8.157 6.762 1.7650 -0.1924 0.5959 23085TIP3 H230765 10.509 8.023 6.832 -0.2351 -0.7788 -0.8453 23086TIP3 OH230766 7.950 9.635 2.548 0.4666 -0.7944 -0.0981 23086TIP3 H130767 7.975 9.585 2.470 1.3538 1.1520 -1.1053 23086TIP3 H230768 8.032 9.668 2.583 -0.0743 -0.2890 0.7292 23087TIP3 OH230769 2.033 8.307 9.065 0.6107 0.0937 0.1035 23087TIP3 H130770 2.125 8.327 9.047 0.2679 2.5005 0.7759 23087TIP3 H230771 2.012 8.357 9.144 -1.6948 0.8268 -0.8908 23088TIP3 OH230772 9.410 5.265 2.288 -0.0679 0.1234 -0.0272 23088TIP3 H130773 9.419 5.245 2.382 0.4037 1.6084 0.2629 23088TIP3 H230774 9.427 5.359 2.281 -0.5035 0.1191 -1.5617 23089TIP3 OH230775 12.074 9.242 10.125 -0.7682 -0.2776 0.1894 23089TIP3 H130776 12.041 9.154 10.107 -0.5424 -0.3802 0.2753 23089TIP3 H230777 12.163 9.243 10.089 -0.7203 -0.1308 0.3083 23090TIP3 OH230778 8.226 10.119 2.680 -0.2561 -0.5229 -0.4474 23090TIP3 H130779 8.168 10.194 2.665 -0.2876 0.1191 2.2970 23090TIP3 H230780 8.306 10.157 2.717 0.0958 -1.7465 0.1235 23091TIP3 OH230781 0.754 11.463 1.579 -0.2956 -0.4478 0.1621 23091TIP3 H130782 0.805 11.479 1.658 -0.5790 2.9311 -0.1859 23091TIP3 H230783 0.817 11.468 1.508 -0.5944 0.3077 -0.0535 23092TIP3 OH230784 8.170 9.340 1.393 -0.0447 -0.0880 -0.3082 23092TIP3 H130785 8.197 9.260 1.439 1.1640 -0.7204 -2.0280 23092TIP3 H230786 8.086 9.317 1.354 1.0893 -1.2012 -2.2590 23093TIP3 OH230787 1.736 9.810 2.548 -0.5599 0.1073 0.5426 23093TIP3 H130788 1.688 9.768 2.476 -0.6923 -0.8186 1.1599 23093TIP3 H230789 1.701 9.899 2.551 -1.5778 -0.2728 0.3832 23094TIP3 OH230790 7.416 2.785 10.316 -0.1025 -0.2794 0.6129 23094TIP3 H130791 7.417 2.694 10.347 -0.2359 -0.1376 1.0288 23094TIP3 H230792 7.421 2.777 10.221 0.3561 -0.7123 0.6682 23095TIP3 OH230793 4.162 9.278 0.116 -0.3237 0.6811 -0.0823 23095TIP3 H130794 4.251 9.276 0.153 -0.2064 -0.1070 -0.3979 23095TIP3 H230795 4.136 9.370 0.122 -0.2172 0.6285 1.7687 23096TIP3 OH230796 11.039 0.599 1.882 0.4629 0.4881 -0.2028 23096TIP3 H130797 11.109 0.592 1.946 0.7583 -0.4250 -0.6108 23096TIP3 H230798 11.022 0.693 1.875 1.6019 0.7187 -0.0475 23097TIP3 OH230799 3.788 4.151 10.482 -0.0257 -0.2181 -0.1362 23097TIP3 H130800 3.722 4.099 10.436 0.4075 -1.1672 0.2862 23097TIP3 H230801 3.869 4.137 10.432 0.0091 0.3884 -0.2563 23098TIP3 OH230802 5.490 3.553 9.857 0.1028 -0.6167 0.0788 23098TIP3 H130803 5.537 3.603 9.790 0.7475 -0.8900 0.3137 23098TIP3 H230804 5.558 3.527 9.919 -0.7313 1.0990 1.7741 23099TIP3 OH230805 5.968 2.501 7.949 0.4195 -0.0129 -0.8803 23099TIP3 H130806 6.058 2.499 7.981 -0.2257 1.6898 1.1833 23099TIP3 H230807 5.942 2.592 7.954 -2.1960 -0.7481 0.9162 23100TIP3 OH230808 0.650 5.092 2.350 -0.6934 -0.1810 -0.0080 23100TIP3 H130809 0.583 5.025 2.364 0.1563 -0.7275 1.6630 23100TIP3 H230810 0.727 5.042 2.322 -0.4466 0.2514 -0.0976 23101TIP3 OH230811 10.145 0.136 7.324 -0.1912 0.0412 0.6069 23101TIP3 H130812 10.120 0.208 7.381 0.0527 -0.1402 0.9433 23101TIP3 H230813 10.206 0.175 7.261 -1.5381 0.5658 -0.4247 23102TIP3 OH230814 3.441 8.636 3.101 0.5095 0.1998 0.0904 23102TIP3 H130815 3.445 8.546 3.071 0.5375 -0.7701 2.7703 23102TIP3 H230816 3.352 8.665 3.078 0.2252 -0.7635 -0.0619 23103TIP3 OH230817 0.186 5.228 8.142 -0.1131 0.2965 0.6199 23103TIP3 H130818 0.161 5.310 8.183 0.5202 1.4355 -1.1723 23103TIP3 H230819 0.232 5.253 8.062 0.7070 -1.7962 0.3554 23104TIP3 OH230820 0.758 4.724 3.360 -0.0478 -0.3186 0.0366 23104TIP3 H130821 0.777 4.635 3.330 -0.3426 0.2314 -1.9095 23104TIP3 H230822 0.790 4.726 3.450 -0.8520 -2.6622 0.4535 23105TIP3 OH230823 11.392 5.684 7.595 -0.0991 -0.4119 -0.1965 23105TIP3 H130824 11.425 5.756 7.542 1.3387 -0.3583 0.7078 23105TIP3 H230825 11.470 5.645 7.635 -0.8892 -2.1345 -0.2274 23106TIP3 OH230826 3.365 9.663 11.022 -0.0354 0.6946 -0.7241 23106TIP3 H130827 3.400 9.738 10.974 1.1331 0.0243 -0.9700 23106TIP3 H230828 3.425 9.650 0.027 0.0645 -0.2882 -0.9640 23107TIP3 OH230829 3.798 9.946 1.869 0.2092 0.1460 -0.2149 23107TIP3 H130830 3.847 9.942 1.951 1.0745 1.7146 -0.6246 23107TIP3 H230831 3.708 9.968 1.895 0.0129 -1.2856 0.4253 23108TIP3 OH230832 9.240 4.823 9.600 -0.1435 0.0438 -0.0759 23108TIP3 H130833 9.182 4.766 9.650 0.3278 -0.3065 0.0875 23108TIP3 H230834 9.323 4.822 9.649 0.2571 -0.1302 -0.7306 23109TIP3 OH230835 6.440 8.657 9.186 0.2607 0.1559 -0.2742 23109TIP3 H130836 6.359 8.606 9.186 1.3849 -1.7484 1.3469 23109TIP3 H230837 6.436 8.709 9.266 0.3894 0.4846 -0.4801 23110TIP3 OH230838 4.700 1.326 10.920 0.2745 0.5132 0.4833 23110TIP3 H130839 4.694 1.271 10.842 -0.8522 1.8180 -0.3864 23110TIP3 H230840 4.616 1.315 10.964 -0.1504 1.8223 0.0616 23111TIP3 OH230841 4.743 0.308 11.057 -0.3236 0.1886 -0.2457 23111TIP3 H130842 4.731 0.214 11.047 0.7070 0.2445 -2.6473 23111TIP3 H230843 4.807 0.332 10.990 0.9987 2.3003 1.6211 23112TIP3 OH230844 6.102 5.754 2.730 -0.0585 0.1556 0.7906 23112TIP3 H130845 6.030 5.816 2.747 0.6183 1.1662 0.1144 23112TIP3 H230846 6.108 5.751 2.634 1.2502 0.6296 0.8481 23113TIP3 OH230847 0.431 3.331 2.453 0.7725 0.2834 0.5895 23113TIP3 H130848 0.351 3.323 2.505 1.7067 -2.0397 1.8081 23113TIP3 H230849 0.401 3.363 2.368 -1.0271 2.5184 1.9150 23114TIP3 OH230850 10.133 8.666 8.379 0.5938 -0.3129 -0.6949 23114TIP3 H130851 10.087 8.599 8.431 0.8934 -0.0124 -0.0255 23114TIP3 H230852 10.091 8.663 8.293 -0.4202 -0.3128 -0.2188 23115TIP3 OH230853 4.135 1.238 1.454 0.2739 -0.4717 -0.0620 23115TIP3 H130854 4.088 1.162 1.421 -0.0255 -0.3562 0.0916 23115TIP3 H230855 4.078 1.312 1.433 0.2912 -0.3510 0.3132 23116TIP3 OH230856 10.301 9.675 10.370 -0.4698 0.6049 0.6128 23116TIP3 H130857 10.380 9.625 10.388 0.3367 1.9619 0.9505 23116TIP3 H230858 10.291 9.733 10.445 -1.9921 0.2347 0.7430 23117TIP3 OH230859 9.703 0.076 10.342 0.1351 0.1640 0.3706 23117TIP3 H130860 9.654 0.052 10.263 -0.8581 0.5675 0.8483 23117TIP3 H230861 9.762 0.002 10.357 0.6787 0.2899 -1.0111 23118TIP3 OH230862 8.663 8.557 0.511 -0.1741 0.4236 -0.2794 23118TIP3 H130863 8.664 8.633 0.569 1.1074 0.2518 -0.0540 23118TIP3 H230864 8.570 8.536 0.502 -0.4191 -0.2918 2.7094 23119TIP3 OH230865 2.419 9.038 0.710 0.0712 -0.4578 -0.3924 23119TIP3 H130866 2.406 9.133 0.704 1.7327 -0.1628 0.0504 23119TIP3 H230867 2.367 9.012 0.786 -0.7935 0.0049 -0.8125 23120TIP3 OH230868 2.382 3.632 0.266 -0.0605 -0.3560 -0.4030 23120TIP3 H130869 2.445 3.594 0.327 -1.1094 0.5741 1.3414 23120TIP3 H230870 2.432 3.699 0.219 0.6665 -0.8144 -0.2972 23121TIP3 OH230871 7.507 5.421 8.845 -0.0823 -0.6320 -0.1169 23121TIP3 H130872 7.483 5.351 8.906 1.1033 -1.4681 -0.5621 23121TIP3 H230873 7.602 5.425 8.850 -0.1124 0.7543 -0.3397 23122TIP3 OH230874 5.366 7.755 7.363 -0.4115 -0.0569 -0.0810 23122TIP3 H130875 5.427 7.688 7.332 0.8017 0.2777 1.4090 23122TIP3 H230876 5.287 7.706 7.387 -1.1613 -0.3948 -2.8795 23123TIP3 OH230877 0.532 11.533 8.372 -0.0425 -0.3919 0.0161 23123TIP3 H130878 0.520 11.602 8.307 0.6648 0.2470 0.5508 23123TIP3 H230879 0.462 11.547 8.436 0.3560 0.1052 0.3521 23124TIP3 OH230880 11.997 2.708 10.255 -0.4959 0.1111 0.1419 23124TIP3 H130881 12.050 2.767 10.201 0.1713 -0.8552 -0.2805 23124TIP3 H230882 11.910 2.748 10.256 0.1578 1.6121 0.6613 23125TIP3 OH230883 6.548 10.913 8.869 0.2303 -0.2601 -0.2113 23125TIP3 H130884 6.633 10.870 8.878 0.4254 0.0536 -0.5545 23125TIP3 H230885 6.528 10.945 8.957 -0.0220 -1.2466 0.0960 23126TIP3 OH230886 7.394 3.325 2.881 0.4103 0.1577 -0.3896 23126TIP3 H130887 7.435 3.408 2.857 0.4168 0.2788 0.0320 23126TIP3 H230888 7.366 3.338 2.972 0.1965 -0.2177 -0.4033 23127TIP3 OH230889 5.551 10.868 2.927 0.0073 -0.6449 0.0945 23127TIP3 H130890 5.603 10.867 2.847 0.8334 3.2352 0.3873 23127TIP3 H230891 5.474 10.816 2.906 0.5340 -0.3811 -2.9744 23128TIP3 OH230892 10.901 3.384 10.006 -0.1859 -0.7866 0.0514 23128TIP3 H130893 10.925 3.476 10.015 0.1920 -0.9977 1.3186 23128TIP3 H230894 10.850 3.365 10.084 -0.0134 -1.7285 -0.0596 23129TIP3 OH230895 4.775 10.036 0.549 0.0792 0.0610 0.3841 23129TIP3 H130896 4.700 10.017 0.492 2.0199 -1.5872 -1.8166 23129TIP3 H230897 4.832 10.092 0.496 2.5725 -2.6068 0.0247 23130TIP3 OH230898 4.010 1.842 3.027 -0.4817 -0.0683 0.0544 23130TIP3 H130899 4.055 1.791 3.094 -0.9107 -2.2677 -1.2169 23130TIP3 H230900 4.081 1.880 2.974 -0.1480 1.5038 1.5524 23131TIP3 OH230901 1.585 11.054 7.217 -0.1889 -0.1404 -0.4854 23131TIP3 H130902 1.517 11.019 7.159 0.3353 -0.4414 -0.9258 23131TIP3 H230903 1.610 10.980 7.272 -1.9485 0.5718 1.4063 23132TIP3 OH230904 11.486 9.505 0.768 -0.6494 -0.4268 -0.0048 23132TIP3 H130905 11.536 9.496 0.687 -1.3364 0.9377 -0.6250 23132TIP3 H230906 11.534 9.572 0.818 -0.2337 -1.2560 0.7372 23133TIP3 OH230907 9.242 4.021 8.475 -0.0950 0.8574 0.5051 23133TIP3 H130908 9.165 3.992 8.525 0.6042 0.5863 1.4527 23133TIP3 H230909 9.299 4.061 8.541 1.5280 -0.8391 0.1981 23134TIP3 OH230910 1.704 3.388 0.355 -0.1985 0.2146 -0.6431 23134TIP3 H130911 1.746 3.440 0.286 2.5275 -3.7986 -2.4101 23134TIP3 H230912 1.634 3.341 0.310 -0.4585 -0.1043 0.0850 23135TIP3 OH230913 8.485 8.826 0.208 0.2014 1.0053 -0.4455 23135TIP3 H130914 8.471 8.916 0.180 -2.3710 0.9536 0.4111 23135TIP3 H230915 8.533 8.833 0.290 0.6771 1.5396 -0.7643 23136TIP3 OH230916 0.264 4.517 9.820 -0.0324 0.0974 -0.4106 23136TIP3 H130917 0.223 4.533 9.905 0.8106 0.0363 0.0176 23136TIP3 H230918 0.193 4.488 9.764 -0.4415 -0.7857 0.5344 23137TIP3 OH230919 8.060 4.880 3.000 -0.5019 0.1636 -0.3293 23137TIP3 H130920 8.113 4.937 2.944 0.8531 -0.9354 -0.2077 23137TIP3 H230921 8.094 4.894 3.088 1.7808 -2.7681 -0.6049 23138TIP3 OH230922 2.748 9.747 8.896 0.2950 -0.0900 0.3746 23138TIP3 H130923 2.764 9.711 8.809 -2.2400 -0.2638 -0.1191 23138TIP3 H230924 2.701 9.678 8.942 1.2619 0.1479 1.7841 23139TIP3 OH230925 1.473 9.622 0.160 -0.3706 -1.0940 0.4241 23139TIP3 H130926 1.435 9.537 0.183 -1.1494 -0.6044 0.9846 23139TIP3 H230927 1.415 9.686 0.200 -0.1814 -0.2724 -0.5663 23140TIP3 OH230928 3.812 1.298 8.719 0.3202 -0.1082 -0.0014 23140TIP3 H130929 3.748 1.323 8.786 0.1540 -0.0938 -0.1649 23140TIP3 H230930 3.897 1.307 8.762 0.6284 4.4335 -1.0884 23141TIP3 OH230931 3.030 5.506 0.707 -0.4677 -0.0162 -0.0469 23141TIP3 H130932 2.976 5.485 0.631 0.6849 -0.7772 -0.6867 23141TIP3 H230933 3.052 5.598 0.697 0.3607 -0.3099 -1.1080 23142TIP3 OH230934 4.477 6.135 11.053 0.2357 -0.4193 -0.0088 23142TIP3 H130935 4.552 6.085 0.016 0.4119 -0.5084 -0.5759 23142TIP3 H230936 4.510 6.187 10.979 0.1703 0.9053 0.8599 23143TIP3 OH230937 1.463 7.981 2.533 0.3254 0.1231 -0.5055 23143TIP3 H130938 1.394 8.047 2.522 0.4141 0.1280 -1.0898 23143TIP3 H230939 1.543 8.025 2.504 0.4921 -0.0391 -0.2929 23144TIP3 OH230940 7.909 5.105 10.494 -0.5843 0.1627 0.4051 23144TIP3 H130941 7.967 5.167 10.540 -0.8820 -0.7712 2.1504 23144TIP3 H230942 7.961 5.075 10.420 -0.3575 2.3071 -0.3723 23145TIP3 OH230943 7.403 11.093 10.075 -0.0146 -0.3741 0.3583 23145TIP3 H130944 7.485 11.124 10.115 -0.7592 0.9452 0.9437 23145TIP3 H230945 7.340 11.093 10.146 -0.7002 -0.6963 -0.2339 23146TIP3 OH230946 9.135 3.739 10.790 -0.0372 0.1131 0.2750 23146TIP3 H130947 9.224 3.762 10.816 0.1377 0.8061 -0.8602 23146TIP3 H230948 9.106 3.813 10.736 -1.1820 -0.2460 0.3793 23147TIP3 OH230949 4.083 6.773 9.057 0.2375 -0.3010 -0.3754 23147TIP3 H130950 4.058 6.844 8.998 -0.2966 -1.1516 -1.2076 23147TIP3 H230951 4.103 6.816 9.139 -3.0349 0.5945 0.0887 23148TIP3 OH230952 9.082 11.044 10.808 0.0746 0.1682 0.3455 23148TIP3 H130953 9.073 11.136 10.784 3.0997 0.8551 1.4047 23148TIP3 H230954 8.995 11.007 10.795 -0.9015 2.8123 -1.5143 23149TIP3 OH230955 6.098 1.407 2.593 -0.3729 -0.3877 -0.2058 23149TIP3 H130956 6.166 1.468 2.620 0.7859 0.7782 -4.7860 23149TIP3 H230957 6.016 1.449 2.618 0.4862 0.7427 0.8303 23150TIP3 OH230958 10.532 8.541 0.239 0.2096 -0.0991 0.2505 23150TIP3 H130959 10.510 8.625 0.278 1.4739 -0.6062 2.1925 23150TIP3 H230960 10.627 8.536 0.243 0.2129 -1.3124 -0.5421 23151TIP3 OH230961 3.390 6.717 10.577 -0.1942 0.0869 0.0665 23151TIP3 H130962 3.368 6.797 10.625 1.4441 0.9437 -0.5065 23151TIP3 H230963 3.310 6.695 10.530 -0.6527 1.4743 0.1339 23152TIP3 OH230964 6.331 12.042 4.286 -0.3807 -0.0151 0.3918 23152TIP3 H130965 6.385 12.120 4.297 -1.5563 0.9988 -0.7205 23152TIP3 H230966 6.393 11.974 4.257 0.2536 1.2744 -1.4814 23153TIP3 OH230967 9.237 7.134 7.522 0.2792 -0.1735 0.4643 23153TIP3 H130968 9.266 7.125 7.432 1.4083 4.4473 0.1561 23153TIP3 H230969 9.154 7.182 7.517 1.2936 1.8601 1.8313 23154TIP3 OH230970 10.126 2.987 7.437 0.3863 0.1692 -0.2228 23154TIP3 H130971 10.081 2.974 7.354 0.4126 -1.7007 0.0191 23154TIP3 H230972 10.198 3.046 7.416 -0.7397 1.2821 -1.1070 23155TIP3 OH230973 6.798 5.701 0.908 -0.0710 -0.1433 -0.4580 23155TIP3 H130974 6.892 5.717 0.916 -0.0959 -0.5073 0.8359 23155TIP3 H230975 6.792 5.619 0.859 0.2913 -0.1381 -0.5152 23156TIP3 OH230976 9.883 0.139 10.053 0.1340 -0.0365 0.2529 23156TIP3 H130977 9.960 0.129 9.998 -1.1101 -0.5628 -1.4790 23156TIP3 H230978 9.907 0.208 10.115 1.8482 0.0678 -0.4744 23157TIP3 OH230979 8.739 6.242 9.026 0.0009 -0.3629 -0.4270 23157TIP3 H130980 8.784 6.251 8.942 1.8632 1.2372 0.6309 23157TIP3 H230981 8.811 6.242 9.091 -1.4345 0.0318 1.2409 23158TIP3 OH230982 8.906 8.494 2.879 -0.1281 0.2269 -0.4873 23158TIP3 H130983 8.840 8.558 2.852 -1.7935 -0.8626 0.7713 23158TIP3 H230984 8.964 8.541 2.938 0.4239 1.2697 -1.8011 23159TIP3 OH230985 4.953 2.094 9.316 -0.1362 -0.0567 -0.0473 23159TIP3 H130986 4.886 2.052 9.370 0.8488 -1.6660 0.0116 23159TIP3 H230987 4.998 2.153 9.375 -1.6412 1.2698 -0.1536 23160TIP3 OH230988 11.090 9.718 1.142 -0.3323 -0.2327 -0.3306 23160TIP3 H130989 11.012 9.676 1.106 -0.3156 -0.5899 0.0447 23160TIP3 H230990 11.075 9.720 1.237 -0.3274 0.6006 -0.3420 23161TIP3 OH230991 6.706 3.209 8.627 -0.2739 -0.1528 -0.0081 23161TIP3 H130992 6.719 3.115 8.621 0.4849 0.0343 -2.8812 23161TIP3 H230993 6.718 3.241 8.537 1.6310 2.9463 1.1620 23162TIP3 OH230994 0.797 7.072 3.227 -0.0597 0.5648 0.0727 23162TIP3 H130995 0.868 7.015 3.198 -0.7640 -0.1893 -0.2436 23162TIP3 H230996 0.764 7.031 3.307 -3.3185 -2.0514 -2.2975 23163TIP3 OH230997 6.504 5.656 0.896 -0.0504 0.1644 -0.0166 23163TIP3 H130998 6.455 5.597 0.840 0.0066 1.4643 -1.4979 23163TIP3 H230999 6.593 5.657 0.860 -0.0662 1.1808 -0.0731 23164TIP3 OH231000 0.532 11.467 10.013 -0.1259 0.9974 -0.1063 23164TIP3 H131001 0.598 11.399 10.002 -1.2176 -0.0608 -0.3497 23164TIP3 H231002 0.565 11.542 9.963 0.8563 0.4828 -0.2416 23165TIP3 OH231003 11.229 11.035 1.452 0.0981 0.3120 -0.2926 23165TIP3 H131004 11.230 10.981 1.373 0.8011 -1.0706 0.6175 23165TIP3 H231005 11.136 11.050 1.469 -0.2486 -2.2553 0.4612 23166TIP3 OH231006 8.620 4.135 3.163 -0.0764 0.4458 -0.2004 23166TIP3 H131007 8.573 4.088 3.095 1.0763 -2.7618 0.9926 23166TIP3 H231008 8.578 4.107 3.245 1.5724 0.3044 0.6518 23167TIP3 OH231009 3.510 6.258 0.587 -0.2527 -0.2286 -0.2465 23167TIP3 H131010 3.600 6.239 0.563 0.7215 -2.5595 4.1564 23167TIP3 H231011 3.516 6.299 0.674 -3.4217 1.5989 -0.7078 23168TIP3 OH231012 2.520 11.245 1.426 -0.2422 -0.4533 -0.2843 23168TIP3 H131013 2.578 11.189 1.374 0.2256 0.4781 -0.7942 23168TIP3 H231014 2.538 11.334 1.394 1.2362 0.3857 2.5732 23169TIP3 OH231015 3.768 8.498 7.893 -0.0581 0.0778 -0.2981 23169TIP3 H131016 3.779 8.403 7.901 -0.7094 -0.0511 -0.7898 23169TIP3 H231017 3.691 8.518 7.947 0.8703 0.5356 0.8790 23170TIP3 OH231018 4.475 11.661 9.718 -0.6329 -0.2691 -0.0277 23170TIP3 H131019 4.547 11.700 9.669 0.6116 -1.5383 0.7188 23170TIP3 H231020 4.469 11.571 9.685 0.2915 -1.1914 2.1180 23171TIP3 OH231021 11.332 7.110 10.183 0.4359 -0.5309 0.0756 23171TIP3 H131022 11.279 7.046 10.230 0.7247 -1.6700 -1.1139 23171TIP3 H231023 11.272 7.148 10.118 0.5416 -0.3385 0.0879 23172TIP3 OH231024 9.163 4.910 1.172 -0.0106 -0.1825 -0.0665 23172TIP3 H131025 9.154 4.996 1.213 -0.4353 -0.4232 0.3604 23172TIP3 H231026 9.152 4.848 1.244 -3.5989 -0.7180 -0.8383 23173TIP3 OH231027 11.842 2.236 7.525 0.3216 0.6661 -0.0920 23173TIP3 H131028 11.769 2.271 7.474 0.9888 2.9194 0.3750 23173TIP3 H231029 11.920 2.269 7.480 1.0404 -0.5395 0.2136 23174TIP3 OH231030 3.250 6.288 0.778 0.0525 -0.6196 -0.8001 23174TIP3 H131031 3.265 6.382 0.793 -0.1363 -0.5012 -1.3318 23174TIP3 H231032 3.169 6.285 0.727 0.8498 -0.9690 -2.1122 23175TIP3 OH231033 12.110 4.132 1.449 0.3080 0.0931 0.2393 23175TIP3 H131034 12.152 4.140 1.363 0.0758 0.5438 0.1651 23175TIP3 H231035 12.084 4.040 1.455 3.5943 -0.8829 1.3559 23176TIP3 OH231036 1.272 10.443 3.056 -0.1884 -0.2715 -0.1865 23176TIP3 H131037 1.253 10.409 2.969 -0.7214 2.0813 -1.0541 23176TIP3 H231038 1.216 10.393 3.115 0.9242 -2.6056 -1.0088 23177TIP3 OH231039 6.304 7.241 9.105 -0.0640 -0.3700 -0.7318 23177TIP3 H131040 6.392 7.220 9.073 0.5500 -0.6113 1.0247 23177TIP3 H231041 6.251 7.165 9.079 -0.0576 0.2770 -2.7982 23178TIP3 OH231042 1.040 1.980 0.379 -0.2298 -0.0379 -0.7753 23178TIP3 H131043 1.125 1.997 0.338 -0.8201 0.2724 -1.9364 23178TIP3 H231044 1.060 1.930 0.457 1.4191 3.4651 1.2857 23179TIP3 OH231045 9.517 3.986 8.251 -0.3314 0.0644 -0.0555 23179TIP3 H131046 9.449 3.919 8.260 1.1909 -1.7466 -1.2176 23179TIP3 H231047 9.474 4.067 8.278 -2.5060 -1.2225 0.6349 23180TIP3 OH231048 9.969 0.112 10.909 -0.6827 0.0907 0.8065 23180TIP3 H131049 10.006 0.025 10.924 -0.4768 0.0301 -0.0075 23180TIP3 H231050 10.042 0.172 10.922 -0.2939 -0.0218 -0.7024 23181TIP3 OH231051 6.697 10.482 4.076 -0.9367 0.7083 -0.7574 23181TIP3 H131052 6.617 10.500 4.026 0.0625 0.5013 -2.4797 23181TIP3 H231053 6.716 10.565 4.121 -2.3315 0.6382 0.0114 23182TIP3 OH231054 1.872 9.852 9.790 0.0110 0.1577 -0.4762 23182TIP3 H131055 1.967 9.858 9.783 0.3911 -2.8523 0.6792 23182TIP3 H231056 1.839 9.913 9.723 2.7449 0.0084 -2.1122 23183TIP3 OH231057 8.165 7.184 7.968 -0.3105 -0.3770 0.3085 23183TIP3 H131058 8.245 7.235 7.981 0.2374 -1.1513 0.0530 23183TIP3 H231059 8.118 7.192 8.052 -0.7591 1.3882 -0.0719 23184TIP3 OH231060 6.593 8.891 11.040 0.1387 -0.3461 -0.0024 23184TIP3 H131061 6.562 8.916 0.059 0.1835 0.5271 -0.2329 23184TIP3 H231062 6.568 8.799 11.032 0.2454 -0.4749 0.9779 23185TIP3 OH231063 6.441 0.195 0.669 -0.4492 0.5005 0.0576 23185TIP3 H131064 6.507 0.176 0.602 -0.1673 0.6834 0.2849 23185TIP3 H231065 6.386 0.263 0.629 0.1419 1.1181 0.2853 23186TIP3 OH231066 7.346 9.142 1.280 0.1162 -0.4680 -0.3271 23186TIP3 H131067 7.278 9.194 1.238 0.2329 -0.7492 -0.8815 23186TIP3 H231068 7.301 9.093 1.348 -0.1605 -0.3510 -0.4263 23187TIP3 OH231069 10.021 4.300 1.159 0.6425 0.6902 -0.0891 23187TIP3 H131070 10.066 4.226 1.120 0.1263 0.8750 -1.0546 23187TIP3 H231071 10.013 4.277 1.252 0.3345 -0.5410 -0.4009 23188TIP3 OH231072 11.009 0.669 10.467 0.3884 0.1553 -0.2380 23188TIP3 H131073 10.956 0.690 10.390 -0.2365 0.4491 0.2622 23188TIP3 H231074 11.047 0.584 10.447 1.6015 0.9634 -1.5792 23189TIP3 OH231075 10.492 6.356 7.749 0.6974 -0.3346 0.1703 23189TIP3 H131076 10.423 6.317 7.802 0.9269 0.6113 1.2067 23189TIP3 H231077 10.482 6.451 7.763 1.4390 -0.1256 -0.6295 23190TIP3 OH231078 8.988 9.948 7.151 -0.2537 -0.0388 0.1926 23190TIP3 H131079 8.937 9.867 7.154 1.3960 -1.1026 0.9959 23190TIP3 H231080 9.029 9.947 7.064 0.4463 -0.5179 0.5231 23191TIP3 OH231081 7.615 3.242 1.582 -0.4746 -1.1649 0.1783 23191TIP3 H131082 7.667 3.268 1.658 -0.1077 1.7042 -0.9389 23191TIP3 H231083 7.629 3.147 1.575 1.1000 -1.1824 2.4546 23192TIP3 OH231084 1.015 11.138 2.497 -0.3781 -0.4528 0.3495 23192TIP3 H131085 1.053 11.224 2.481 1.5360 -1.1044 1.1124 23192TIP3 H231086 0.981 11.111 2.412 -0.1479 0.6466 -0.1068 23193TIP3 OH231087 3.190 6.915 7.815 -0.0894 0.0177 0.0752 23193TIP3 H131088 3.199 6.966 7.734 -0.2216 -0.0148 0.0404 23193TIP3 H231089 3.260 6.948 7.871 0.2306 -0.2072 -0.1848 23194TIP3 OH231090 1.398 7.881 8.933 0.4384 0.1105 -0.0978 23194TIP3 H131091 1.484 7.907 8.967 -0.2822 0.4409 1.5738 23194TIP3 H231092 1.380 7.797 8.975 -0.7036 0.7728 0.7886 23195TIP3 OH231093 2.472 4.416 0.841 1.1443 0.2817 -0.4294 23195TIP3 H131094 2.410 4.416 0.914 1.5299 0.5379 -0.1003 23195TIP3 H231095 2.489 4.509 0.824 -0.1541 0.2991 -1.8834 23196TIP3 OH231096 4.230 10.552 1.981 0.3123 0.3232 0.3736 23196TIP3 H131097 4.142 10.587 1.964 0.6183 -0.0201 -2.1834 23196TIP3 H231098 4.246 10.490 1.910 2.4399 -0.0061 1.0781 23197TIP3 OH231099 9.582 7.719 1.012 0.2787 -0.2698 0.8630 23197TIP3 H131100 9.623 7.688 1.093 0.7481 -1.8680 0.0464 23197TIP3 H231101 9.570 7.640 0.959 -0.5682 0.6621 -0.3959 23198TIP3 OH231102 6.497 8.193 10.637 0.0029 0.1119 -0.2079 23198TIP3 H131103 6.535 8.210 10.550 0.3775 1.6561 0.2302 23198TIP3 H231104 6.469 8.279 10.668 -0.4298 -0.4724 1.0767 23199TIP3 OH231105 11.892 5.641 10.108 -0.3966 -0.0581 -0.1338 23199TIP3 H131106 11.897 5.659 10.202 1.9560 0.9469 -0.3982 23199TIP3 H231107 11.882 5.546 10.102 -0.4154 -0.1483 1.1218 23200TIP3 OH231108 0.796 3.475 9.710 0.2161 0.1906 -0.4272 23200TIP3 H131109 0.891 3.485 9.706 0.0145 2.7436 -0.2823 23200TIP3 H231110 0.765 3.508 9.626 -0.6412 1.2758 0.2883 23201TIP3 OH231111 5.659 2.631 2.361 -0.3849 0.1937 -0.7372 23201TIP3 H131112 5.699 2.672 2.437 -1.3505 -0.9725 0.4352 23201TIP3 H231113 5.724 2.641 2.291 0.9461 0.3923 0.4938 23202TIP3 OH231114 10.255 1.879 10.602 0.2687 -0.1856 0.3181 23202TIP3 H131115 10.273 1.791 10.637 -0.3337 -0.5802 -0.3267 23202TIP3 H231116 10.321 1.890 10.533 -1.5794 -1.4770 -1.7860 23203TIP3 OH231117 6.020 7.493 2.335 0.2185 -0.3264 -0.2651 23203TIP3 H131118 6.103 7.445 2.329 0.9291 0.0312 3.9513 23203TIP3 H231119 5.953 7.424 2.341 0.6505 -0.6896 0.4294 23204TIP3 OH231120 1.735 3.060 10.107 0.2222 0.2092 -0.4302 23204TIP3 H131121 1.744 2.966 10.125 -1.4431 0.0153 -0.4804 23204TIP3 H231122 1.668 3.090 10.169 0.9368 1.4349 -0.2226 23205TIP3 OH231123 11.228 6.188 6.121 -0.3636 -0.0102 -0.9009 23205TIP3 H131124 11.220 6.148 6.208 -1.5877 -0.1166 -1.0338 23205TIP3 H231125 11.320 6.212 6.114 -0.4764 1.1875 0.9518 23206TIP3 OH231126 8.985 3.399 2.951 -0.3521 -0.3391 -0.2461 23206TIP3 H131127 9.007 3.403 2.858 0.7315 1.1250 0.0350 23206TIP3 H231128 8.897 3.361 2.953 0.0516 -1.4462 -1.7756 23207TIP3 OH231129 5.899 2.170 3.687 0.1377 -0.1810 0.1456 23207TIP3 H131130 5.982 2.217 3.675 1.0214 -1.8610 -0.6446 23207TIP3 H231131 5.877 2.137 3.600 0.5367 -2.7226 0.9102 23208TIP3 OH231132 10.043 6.310 7.999 0.3065 0.1608 -0.0457 23208TIP3 H131133 10.129 6.280 7.970 -0.1587 -2.0804 0.7290 23208TIP3 H231134 10.062 6.363 8.077 1.1950 2.6768 -1.8521 23209TIP3 OH231135 11.983 5.658 11.019 -0.2403 0.2219 0.0211 23209TIP3 H131136 11.993 5.714 0.028 1.9584 -0.4813 0.3145 23209TIP3 H231137 12.022 5.709 10.948 -0.5998 0.1111 -0.2573 23210TIP3 OH231138 6.277 1.232 0.805 -0.0588 0.2614 0.6725 23210TIP3 H131139 6.233 1.296 0.749 1.2244 0.3908 -0.2198 23210TIP3 H231140 6.256 1.259 0.894 -0.4071 1.2936 0.2857 23211TIP3 OH231141 8.095 5.601 10.002 0.5185 0.8584 0.4933 23211TIP3 H131142 8.004 5.572 10.007 0.8654 -0.1948 0.8508 23211TIP3 H231143 8.103 5.669 10.069 -0.3675 2.0191 -0.5253 23212TIP3 OH231144 6.435 4.185 10.485 0.8233 0.2901 0.1712 23212TIP3 H131145 6.411 4.277 10.475 2.0168 0.5728 -0.2692 23212TIP3 H231146 6.352 4.138 10.485 0.1498 1.4323 1.2855 23213TIP3 OH231147 8.417 7.309 3.018 0.0482 -0.1038 -0.2196 23213TIP3 H131148 8.485 7.246 3.042 0.6797 0.0480 -1.5213 23213TIP3 H231149 8.343 7.287 3.075 1.3415 0.0806 1.6194 23214TIP3 OH231150 10.580 6.173 0.771 0.7943 0.3195 0.1820 23214TIP3 H131151 10.496 6.190 0.728 0.7307 -0.3164 0.0486 23214TIP3 H231152 10.567 6.204 0.860 0.3611 0.0814 0.2067 23215TIP3 OH231153 10.203 1.340 10.439 -0.5433 0.1887 -0.3328 23215TIP3 H131154 10.250 1.422 10.447 -1.9033 0.8458 1.9905 23215TIP3 H231155 10.266 1.273 10.465 0.5450 0.4634 -2.1552 23216TIP3 OH231156 9.525 8.829 3.104 0.3020 -0.5632 0.1103 23216TIP3 H131157 9.607 8.787 3.077 0.3367 -0.9003 0.7142 23216TIP3 H231158 9.548 8.879 3.182 0.4467 1.3176 -1.0755 23217TIP3 OH231159 6.585 9.091 7.383 -0.8227 -0.1929 -0.4494 23217TIP3 H131160 6.657 9.072 7.323 -0.6115 -1.9415 0.3160 23217TIP3 H231161 6.614 9.170 7.430 1.7208 -2.0864 1.4686 23218TIP3 OH231162 4.894 2.922 1.609 0.3410 0.4413 0.2502 23218TIP3 H131163 4.805 2.956 1.624 0.4653 -0.2127 2.9847 23218TIP3 H231164 4.902 2.918 1.514 -2.4902 0.7211 -0.0933 23219TIP3 OH231165 9.645 2.074 7.761 0.0129 -0.5407 -0.1650 23219TIP3 H131166 9.554 2.082 7.732 0.2604 0.7021 -0.6842 23219TIP3 H231167 9.681 2.162 7.751 0.9218 -0.7190 1.2475 23220TIP3 OH231168 11.742 9.253 3.601 0.2974 0.0088 -0.6219 23220TIP3 H131169 11.751 9.307 3.523 2.3466 -0.4295 -0.7370 23220TIP3 H231170 11.653 9.271 3.632 -0.1596 1.0626 -2.3845 23221TIP3 OH231171 4.717 4.807 10.728 -0.4491 -0.6767 0.5017 23221TIP3 H131172 4.714 4.878 10.792 -1.0866 -0.8271 0.6417 23221TIP3 H231173 4.669 4.736 10.769 -1.0541 -0.7026 -0.2304 23222TIP3 OH231174 4.253 1.988 7.738 0.0984 0.5714 -0.2728 23222TIP3 H131175 4.246 1.904 7.693 -1.3370 1.5751 -2.0488 23222TIP3 H231176 4.348 2.005 7.741 0.3882 -0.9448 -0.1587 23223TIP3 OH231177 9.131 3.669 3.351 -0.6770 -0.0980 0.4315 23223TIP3 H131178 9.044 3.664 3.393 -0.8991 -0.9692 -0.1207 23223TIP3 H231179 9.116 3.642 3.261 -0.5276 3.3659 -0.7821 23224TIP3 OH231180 3.663 3.400 9.831 -0.2395 0.1065 0.4040 23224TIP3 H131181 3.604 3.401 9.907 -1.5347 -2.3166 -0.4607 23224TIP3 H231182 3.650 3.486 9.790 0.4045 1.4375 2.7717 23225TIP3 OH231183 9.619 5.875 2.700 0.6214 0.1189 -0.1402 23225TIP3 H131184 9.651 5.807 2.641 -0.3132 -0.9243 0.4909 23225TIP3 H231185 9.551 5.831 2.751 -1.5234 2.0725 -1.1393 23226TIP3 OH231186 2.962 2.322 1.115 0.5809 0.0214 -0.4360 23226TIP3 H131187 2.952 2.228 1.127 -0.9265 0.3504 1.4796 23226TIP3 H231188 2.879 2.350 1.075 0.6864 0.6273 -0.2478 23227TIP3 OH231189 5.475 0.605 1.720 0.6735 -0.1161 -0.4867 23227TIP3 H131190 5.468 0.516 1.754 1.1000 0.1531 0.3159 23227TIP3 H231191 5.474 0.661 1.797 -2.2708 0.7879 -1.0503 23228TIP3 OH231192 6.313 10.709 9.391 0.6088 -0.2855 0.3530 23228TIP3 H131193 6.235 10.764 9.399 0.5085 -0.2098 -0.8744 23228TIP3 H231194 6.367 10.732 9.466 -0.2090 0.2269 0.7956 23229TIP3 OH231195 5.086 10.491 8.568 0.1154 0.0468 0.1783 23229TIP3 H131196 5.133 10.410 8.588 -0.4552 0.0152 1.5323 23229TIP3 H231197 4.996 10.474 8.595 -0.7209 0.1135 -2.3740 23230TIP3 OH231198 3.739 4.404 2.505 0.2816 0.4138 -0.1501 23230TIP3 H131199 3.654 4.408 2.462 -0.6394 0.1259 1.5578 23230TIP3 H231200 3.720 4.418 2.598 2.1918 1.1335 0.1843 23231TIP3 OH231201 4.762 0.934 1.311 0.3384 0.2419 -0.1486 23231TIP3 H131202 4.787 0.903 1.398 -0.1497 -2.0429 -0.7665 23231TIP3 H231203 4.812 0.878 1.251 0.7763 1.8741 -1.3757 23232TIP3 OH231204 3.979 7.887 3.127 0.3142 -0.0665 0.5196 23232TIP3 H131205 3.887 7.869 3.148 0.7083 -2.4162 0.4794 23232TIP3 H231206 4.027 7.862 3.206 1.0009 0.2594 0.2139 23233TIP3 OH231207 6.371 8.696 10.938 0.0963 0.5887 -0.0390 23233TIP3 H131208 6.462 8.676 10.915 0.1283 -1.2997 1.4620 23233TIP3 H231209 6.320 8.628 10.894 -0.1054 -1.2105 2.7644 23234TIP3 OH231210 9.305 10.591 9.952 -0.9565 -0.1179 -0.1919 23234TIP3 H131211 9.293 10.602 10.046 0.0760 1.5413 -0.2231 23234TIP3 H231212 9.398 10.571 9.943 -0.6303 1.6009 -0.9676 23235TIP3 OH231213 0.083 2.779 3.133 0.3167 0.1047 -0.5665 23235TIP3 H131214 0.073 2.868 3.099 -0.7897 -0.1549 -0.9523 23235TIP3 H231215 12.163 2.742 3.131 0.7879 -1.0680 -0.6083 23236TIP3 OH231216 2.549 11.713 2.060 -0.8466 0.1251 0.2323 23236TIP3 H131217 2.582 11.736 2.147 1.0831 0.8950 -0.6497 23236TIP3 H231218 2.465 11.670 2.077 0.6598 -2.1558 2.6815 23237TIP3 OH231219 9.258 5.057 2.130 0.2812 -0.2048 -0.2507 23237TIP3 H131220 9.330 4.996 2.113 1.6527 1.5152 -0.9217 23237TIP3 H231221 9.293 5.119 2.193 -0.8788 0.2607 -0.0436 23238TIP3 OH231222 1.527 7.807 3.346 0.6122 0.1034 -0.1924 23238TIP3 H131223 1.601 7.854 3.308 1.2078 0.6601 1.5642 23238TIP3 H231224 1.565 7.755 3.417 -0.4528 -0.9083 -0.3306 23239TIP3 OH231225 2.772 11.142 0.175 0.8205 -0.2407 -0.1391 23239TIP3 H131226 2.742 11.067 0.124 2.0089 -1.5072 0.9775 23239TIP3 H231227 2.707 11.150 0.246 0.4484 0.0887 -0.5087 23240TIP3 OH231228 6.593 5.281 9.032 -0.5590 0.6929 0.1189 23240TIP3 H131229 6.586 5.187 9.046 0.5971 0.7505 1.2786 23240TIP3 H231230 6.596 5.318 9.121 0.0071 1.7279 -0.3187 23241TIP3 OH231231 4.107 4.043 3.138 -0.0333 -0.2497 -0.0199 23241TIP3 H131232 4.094 4.027 3.231 -1.4909 1.4713 0.1260 23241TIP3 H231233 4.121 3.956 3.100 0.4318 -0.9923 1.7600 23242TIP3 OH231234 1.610 9.062 9.440 0.2863 -0.7601 -0.2335 23242TIP3 H131235 1.648 8.986 9.395 -0.7189 -1.9859 0.8956 23242TIP3 H231236 1.573 9.116 9.370 1.2726 -1.1443 -1.0828 23243TIP3 OH231237 10.845 6.817 1.791 -0.0208 0.6416 0.3982 23243TIP3 H131238 10.800 6.881 1.737 1.6087 0.8562 -0.7879 23243TIP3 H231239 10.932 6.808 1.751 0.2742 -1.2991 1.3340 23244TIP3 OH231240 7.422 10.524 1.788 -0.0178 -0.1349 -0.5754 23244TIP3 H131241 7.446 10.440 1.750 2.2063 -0.4471 1.3087 23244TIP3 H231242 7.377 10.503 1.869 0.6780 0.4556 -0.0161 23245TIP3 OH231243 12.024 8.655 10.084 -0.7921 -0.1127 0.5850 23245TIP3 H131244 11.954 8.635 10.146 -1.8313 -2.8922 -1.2876 23245TIP3 H231245 12.105 8.645 10.134 -1.6410 0.6630 2.1726 23246TIP3 OH231246 8.961 5.597 10.065 0.0833 0.2840 0.1703 23246TIP3 H131247 9.043 5.548 10.057 0.6864 1.0043 1.7143 23246TIP3 H231248 8.937 5.617 9.974 2.9411 2.2079 -0.2991 23247TIP3 OH231249 4.997 10.640 8.007 0.4424 0.0096 -0.4762 23247TIP3 H131250 5.027 10.680 7.925 0.6741 -1.0850 -0.9427 23247TIP3 H231251 5.072 10.649 8.066 0.8688 -0.6114 -0.9007 23248TIP3 OH231252 11.422 6.547 7.770 0.7016 0.3588 0.3347 23248TIP3 H131253 11.460 6.505 7.847 1.6061 -2.1639 -1.3625 23248TIP3 H231254 11.495 6.556 7.709 -0.9364 -3.8104 -2.6936 23249TIP3 OH231255 5.867 0.272 10.030 0.0356 -0.1528 0.4648 23249TIP3 H131256 5.906 0.232 9.952 0.5831 0.1799 0.5707 23249TIP3 H231257 5.856 0.364 10.008 -0.2822 -0.1565 0.5980 23250TIP3 OH231258 2.869 7.610 8.381 0.2037 -0.4968 0.7842 23250TIP3 H131259 2.793 7.581 8.430 -1.0519 2.6979 1.0115 23250TIP3 H231260 2.832 7.657 8.306 1.9167 1.0314 0.8267 23251TIP3 OH231261 8.821 11.656 8.719 0.3125 -0.0751 -0.3060 23251TIP3 H131262 8.782 11.633 8.804 1.5582 0.6190 0.4917 23251TIP3 H231263 8.915 11.649 8.734 0.7045 3.1418 -0.6439 23252TIP3 OH231264 11.991 1.752 3.370 -0.3999 -0.0272 -0.1833 23252TIP3 H131265 11.941 1.748 3.451 1.5452 -0.0283 1.0830 23252TIP3 H231266 12.037 1.836 3.374 1.5936 -1.0710 -0.0931 23253TIP3 OH231267 7.964 2.271 0.271 -0.2161 0.0560 -0.1857 23253TIP3 H131268 8.048 2.285 0.229 1.0552 0.9954 2.4473 23253TIP3 H231269 7.985 2.228 0.354 -2.6691 -2.5875 -0.7669 23254TIP3 OH231270 11.904 11.042 10.504 0.1669 0.4263 0.4488 23254TIP3 H131271 11.946 10.964 10.540 -0.5748 0.4058 1.3246 23254TIP3 H231272 11.920 11.037 10.410 -0.4250 -1.1455 0.4009 23255TIP3 OH231273 7.356 9.494 3.429 0.3807 -0.6144 -0.1354 23255TIP3 H131274 7.450 9.478 3.441 0.7372 2.4806 2.2880 23255TIP3 H231275 7.350 9.586 3.404 -2.0691 -0.3504 1.1098 23256TIP3 OH231276 2.838 4.399 9.597 -0.4022 -0.2873 -0.3419 23256TIP3 H131277 2.835 4.469 9.662 0.5788 -0.4096 -0.1525 23256TIP3 H231278 2.901 4.429 9.531 -0.7736 -0.5243 -0.8157 23257TIP3 OH231279 8.472 2.850 1.413 -0.1030 0.4006 -0.1723 23257TIP3 H131280 8.457 2.790 1.340 -0.9953 0.5890 -0.1520 23257TIP3 H231281 8.466 2.795 1.491 -1.4780 0.5957 -0.1223 23258TIP3 OH231282 2.153 5.615 9.272 0.4215 0.0535 -0.2401 23258TIP3 H131283 2.209 5.691 9.257 0.4480 0.1242 0.1999 23258TIP3 H231284 2.157 5.565 9.191 0.1757 0.6733 -0.6404 23259TIP3 OH231285 8.310 4.306 10.687 0.1307 0.5114 -0.1874 23259TIP3 H131286 8.242 4.333 10.625 0.4348 1.1164 -0.2719 23259TIP3 H231287 8.344 4.389 10.722 0.3950 0.1950 0.3169 23260TIP3 OH231288 9.098 10.740 3.575 -0.0374 0.1471 -0.7038 23260TIP3 H131289 9.114 10.663 3.629 1.7698 1.4577 0.7608 23260TIP3 H231290 9.161 10.732 3.503 1.1329 0.8549 0.1899 23261TIP3 OH231291 1.612 9.190 10.125 0.2644 0.2268 -0.3233 23261TIP3 H131292 1.695 9.145 10.143 0.6723 0.1992 -2.1461 23261TIP3 H231293 1.551 9.120 10.101 -0.0283 0.3412 0.0745 23262TIP3 OH231294 3.358 11.976 10.531 -0.1803 0.5886 0.4856 23262TIP3 H131295 3.285 12.027 10.496 -0.3587 0.6196 0.8858 23262TIP3 H231296 3.316 11.901 10.573 -0.1342 1.5188 2.2878 23263TIP3 OH231297 1.393 8.021 3.511 0.3006 -0.5430 -0.3612 23263TIP3 H131298 1.361 7.988 3.595 -1.1990 -0.4857 -0.8901 23263TIP3 H231299 1.474 7.972 3.495 0.1218 -1.1984 0.6803 23264TIP3 OH231300 9.179 8.517 7.555 -0.4736 0.5490 -0.1359 23264TIP3 H131301 9.166 8.611 7.548 0.0682 0.7354 1.1221 23264TIP3 H231302 9.251 8.498 7.494 -0.8716 0.8732 -0.7083 23265TIP3 OH231303 3.009 2.159 8.385 0.3273 -0.0130 0.2300 23265TIP3 H131304 3.102 2.156 8.365 0.3664 0.7687 0.2659 23265TIP3 H231305 2.970 2.206 8.311 -0.0219 -0.2215 0.2783 23266TIP3 OH231306 10.233 4.414 9.256 0.1657 -0.8948 0.3215 23266TIP3 H131307 10.155 4.470 9.258 0.0768 -0.9146 -1.2247 23266TIP3 H231308 10.304 4.469 9.290 -0.4386 -0.7664 1.4194 23267TIP3 OH231309 0.310 3.196 0.665 -0.0357 -0.3072 0.3006 23267TIP3 H131310 0.239 3.192 0.601 -0.4006 0.0028 0.6821 23267TIP3 H231311 0.344 3.107 0.668 -1.2331 -0.7636 1.0300 23268TIP3 OH231312 10.453 6.932 2.126 -0.4113 0.2278 -0.8422 23268TIP3 H131313 10.441 6.895 2.214 1.0037 0.4116 -0.5463 23268TIP3 H231314 10.456 6.855 2.069 1.8539 -0.1435 -0.3124 23269TIP3 OH231315 1.216 4.020 9.241 0.1842 0.0711 0.5632 23269TIP3 H131316 1.141 4.022 9.182 0.0466 -1.7659 0.6259 23269TIP3 H231317 1.261 4.103 9.225 0.3112 -0.4364 -2.3260 23270TIP3 OH231318 1.728 10.840 0.921 -0.7939 0.0653 0.1236 23270TIP3 H131319 1.643 10.863 0.958 -0.0384 0.9002 1.4404 23270TIP3 H231320 1.743 10.906 0.853 -1.2860 -0.2267 -0.2760 23271TIP3 OH231321 8.316 9.941 10.769 -0.6296 0.1577 0.6397 23271TIP3 H131322 8.237 9.890 10.750 -0.3034 0.1716 -0.8351 23271TIP3 H231323 8.373 9.927 10.694 0.9922 -0.2154 1.8825 23272TIP3 OH231324 3.494 3.375 0.390 0.1355 0.3250 0.4329 23272TIP3 H131325 3.539 3.341 0.467 -1.6505 -2.2149 0.4637 23272TIP3 H231326 3.490 3.302 0.329 -0.3121 1.6835 -1.2415 23273TIP3 OH231327 2.034 5.945 2.938 0.6634 -0.1829 -0.3123 23273TIP3 H131328 2.113 5.901 2.968 0.6641 -1.1547 -1.6387 23273TIP3 H231329 1.973 5.937 3.011 1.5707 0.0195 0.4860 23274TIP3 OH231330 7.460 9.187 8.604 -0.3807 0.4241 0.1202 23274TIP3 H131331 7.399 9.154 8.538 -0.5541 -0.0471 0.5012 23274TIP3 H231332 7.511 9.110 8.630 -0.1137 0.6661 0.3158 23275TIP3 OH231333 3.489 2.186 1.932 0.6772 0.5560 -0.4556 23275TIP3 H131334 3.453 2.234 2.006 -0.6949 -1.5306 0.3235 23275TIP3 H231335 3.436 2.216 1.857 -0.4728 -0.0430 0.0954 23276TIP3 OH231336 2.992 1.356 8.145 0.3321 0.1201 -0.6335 23276TIP3 H131337 2.958 1.273 8.111 1.9263 0.0799 -2.2545 23276TIP3 H231338 2.914 1.410 8.159 -0.6136 -1.0885 -1.0417 23277TIP3 OH231339 5.646 10.626 0.448 0.6646 -0.0338 0.4137 23277TIP3 H131340 5.712 10.696 0.450 0.8159 -0.1579 -0.0365 23277TIP3 H231341 5.658 10.585 0.362 -0.6644 0.5818 -0.0887 23278TIP3 OH231342 3.631 1.777 9.169 -0.1599 -0.6450 0.9491 23278TIP3 H131343 3.682 1.787 9.089 -0.9053 1.1864 0.6620 23278TIP3 H231344 3.696 1.750 9.235 0.4419 -2.2517 -0.2341 23279TIP3 OH231345 0.922 8.271 8.995 0.1945 -0.0468 -0.0420 23279TIP3 H131346 0.942 8.321 8.916 -3.1006 0.3875 -0.7394 23279TIP3 H231347 0.908 8.338 9.062 -0.2764 -0.2214 0.0385 23280TIP3 OH231348 0.370 11.274 1.901 -0.5495 0.9579 -0.0853 23280TIP3 H131349 0.369 11.355 1.952 -0.7178 1.1849 -0.4507 23280TIP3 H231350 0.462 11.260 1.880 -0.6603 1.8667 -1.3058 23281TIP3 OH231351 0.224 7.751 1.827 0.3883 -0.3038 -0.3043 23281TIP3 H131352 0.154 7.701 1.869 1.1079 -0.7638 0.3788 23281TIP3 H231353 0.226 7.834 1.875 -1.6247 0.9746 -2.2184 23282TIP3 OH231354 11.542 10.499 1.750 -0.4579 0.0780 -0.0156 23282TIP3 H131355 11.631 10.480 1.779 -1.2853 -1.2542 1.8872 23282TIP3 H231356 11.545 10.589 1.720 1.0151 0.9238 2.3614 23283TIP3 OH231357 2.997 11.407 8.706 -0.2676 0.1808 -0.2636 23283TIP3 H131358 2.934 11.340 8.678 0.8247 -0.8321 -0.3776 23283TIP3 H231359 3.013 11.387 8.798 -0.7673 0.9808 0.0030 23284TIP3 OH231360 9.440 9.969 10.494 -0.4294 0.0484 -0.2395 23284TIP3 H131361 9.534 9.973 10.476 -0.0701 0.3911 1.4850 23284TIP3 H231362 9.400 9.945 10.411 1.1726 0.0473 -1.0433 23285TIP3 OH231363 1.346 2.286 2.317 0.0921 0.6741 0.1656 23285TIP3 H131364 1.278 2.262 2.380 -1.4012 -0.8981 -1.9018 23285TIP3 H231365 1.354 2.381 2.326 -0.2681 0.5599 2.4540 23286TIP3 OH231366 0.332 1.401 8.109 -0.4424 0.3986 0.3169 23286TIP3 H131367 0.290 1.399 8.195 -1.5980 0.8840 -0.2168 23286TIP3 H231368 0.424 1.382 8.127 -0.3602 1.9471 1.8432 23287TIP3 OH231369 3.965 12.102 1.237 -0.1363 -0.2011 -0.1605 23287TIP3 H131370 3.948 12.043 1.164 -1.6429 -0.2066 0.1617 23287TIP3 H231371 4.057 12.085 1.261 0.1759 -0.6777 -1.5915 23288TIP3 OH231372 10.725 0.988 10.196 0.6315 -0.8556 0.2913 23288TIP3 H131373 10.751 1.035 10.275 0.2548 -0.1302 -0.0096 23288TIP3 H231374 10.645 1.032 10.167 1.7054 0.0558 -1.4860 23289TIP3 OH231375 4.021 10.782 2.662 -0.0869 0.4303 1.0757 23289TIP3 H131376 4.096 10.813 2.610 0.7946 -0.9084 1.4907 23289TIP3 H231377 3.990 10.705 2.615 -0.4909 0.3165 1.5231 23290TIP3 OH231378 5.474 2.666 1.896 -0.7286 0.6834 0.5261 23290TIP3 H131379 5.432 2.581 1.897 -0.6094 0.5333 -1.9049 23290TIP3 H231380 5.408 2.726 1.933 -1.4234 -0.1952 0.7393 23291TIP3 OH231381 0.235 11.411 9.924 -0.0364 -0.0244 -0.4836 23291TIP3 H131382 0.181 11.489 9.910 -0.8107 -0.5240 -0.3157 23291TIP3 H231383 0.325 11.445 9.930 -0.3605 0.8482 -0.4431 23292TIP3 OH231384 1.636 7.865 0.585 -0.5482 0.1369 -0.0947 23292TIP3 H131385 1.604 7.943 0.539 0.2905 0.0916 -0.7920 23292TIP3 H231386 1.590 7.865 0.668 -1.3604 0.7861 -0.5323 23293TIP3 OH231387 12.009 5.796 1.208 0.2412 0.1838 0.1171 23293TIP3 H131388 12.080 5.790 1.272 1.5792 1.2110 -1.2254 23293TIP3 H231389 12.044 5.851 1.138 -1.3535 -0.5450 -1.3018 23294TIP3 OH231390 2.852 1.545 2.224 0.1123 0.4625 -0.2047 23294TIP3 H131391 2.918 1.485 2.258 -2.5556 -2.1033 0.8826 23294TIP3 H231392 2.834 1.513 2.135 -0.3354 0.5348 -0.1426 23295TIP3 OH231393 10.771 0.744 10.337 0.2265 -0.5949 0.2050 23295TIP3 H131394 10.710 0.685 10.293 3.0365 -2.7578 -1.0997 23295TIP3 H231395 10.778 0.820 10.280 -0.6902 -0.6221 0.0438 23296TIP3 OH231396 6.662 0.406 3.378 0.0145 0.0905 0.6755 23296TIP3 H131397 6.709 0.410 3.461 1.1268 -0.6001 0.1053 23296TIP3 H231398 6.594 0.473 3.386 -0.7207 -0.8101 2.6169 23297TIP3 OH231399 10.395 8.261 0.936 -0.7995 0.2089 -0.1346 23297TIP3 H131400 10.485 8.231 0.946 -1.2868 -0.7746 1.8343 23297TIP3 H231401 10.364 8.217 0.857 -0.3355 -1.5706 0.6297 23298TIP3 OH231402 0.569 8.693 2.734 -0.1528 0.0401 0.1859 23298TIP3 H131403 0.487 8.647 2.713 0.3196 -1.3503 1.2128 23298TIP3 H231404 0.552 8.736 2.817 -0.4605 1.4754 -0.5780 23299TIP3 OH231405 9.598 4.036 1.681 -0.1608 0.3236 0.2050 23299TIP3 H131406 9.600 3.943 1.659 2.3190 0.2797 0.3264 23299TIP3 H231407 9.554 4.077 1.606 2.0320 -0.5699 -1.6880 23300TIP3 OH231408 5.989 2.328 0.484 -0.3633 -0.0674 -0.3199 23300TIP3 H131409 5.946 2.243 0.492 -0.0217 -0.2922 -0.8140 23300TIP3 H231410 6.082 2.309 0.491 -0.2669 0.2263 -0.7641 23301TIP3 OH231411 7.393 4.419 1.058 0.2184 -0.3130 -0.3322 23301TIP3 H131412 7.327 4.371 1.008 0.6447 -0.3115 -0.8980 23301TIP3 H231413 7.414 4.495 1.004 -0.2554 0.3899 0.4340 23302TIP3 OH231414 0.000 0.616 9.491 -0.0729 -0.3454 0.0253 23302TIP3 H131415 12.130 0.703 9.481 -0.9523 -0.7860 -0.5418 23302TIP3 H231416 0.085 0.632 9.532 -0.0226 0.8205 -0.4875 23303TIP3 OH231417 3.029 8.563 0.783 0.4783 -0.1584 0.4490 23303TIP3 H131418 2.979 8.626 0.732 1.0790 -0.1303 -0.1199 23303TIP3 H231419 2.987 8.563 0.869 -0.5262 -0.1836 -0.0256 23304TIP3 OH231420 3.452 10.989 10.383 0.8889 -0.2116 -0.7538 23304TIP3 H131421 3.465 10.911 10.329 0.2329 0.3016 -1.6954 23304TIP3 H231422 3.357 10.995 10.393 0.9267 0.4776 -0.7233 23305TIP3 OH231423 0.916 1.516 9.516 -0.2293 0.1719 0.4386 23305TIP3 H131424 0.929 1.424 9.492 -1.8911 -0.4942 1.8819 23305TIP3 H231425 0.995 1.560 9.484 0.3693 -1.6472 -0.7596 23306TIP3 OH231426 11.860 9.167 1.224 0.4218 -0.4254 -0.1742 23306TIP3 H131427 11.803 9.201 1.294 0.2337 -0.1836 -0.4445 23306TIP3 H231428 11.945 9.155 1.266 0.1213 -0.9930 0.2906 23307TIP3 OH231429 6.586 10.741 4.122 -0.2697 -0.2252 0.5539 23307TIP3 H131430 6.542 10.823 4.100 -0.1583 -0.2346 0.2903 23307TIP3 H231431 6.523 10.673 4.098 0.4214 -0.3137 -1.2434 23308TIP3 OH231432 7.311 1.861 1.125 -0.1934 0.0093 -0.2740 23308TIP3 H131433 7.394 1.907 1.119 0.6202 -1.5367 -2.2563 23308TIP3 H231434 7.328 1.775 1.085 -1.9520 -1.5534 2.0041 23309TIP3 OH231435 7.118 11.982 2.000 -0.0077 -0.1158 -0.4859 23309TIP3 H131436 7.031 11.944 1.987 -1.0942 1.9792 0.0823 23309TIP3 H231437 7.102 12.062 2.050 2.5476 -0.9441 1.9051 23310TIP3 OH231438 1.853 12.049 3.863 0.0636 0.1302 -0.2374 23310TIP3 H131439 1.899 11.991 3.924 -1.6629 -0.1206 0.9073 23310TIP3 H231440 1.833 12.127 3.915 -0.5518 0.3393 -0.7738 23311TIP3 OH231441 0.519 5.229 3.106 -0.1722 -0.2652 0.0538 23311TIP3 H131442 0.514 5.226 3.202 -0.8486 1.1332 0.0923 23311TIP3 H231443 0.611 5.211 3.086 0.4468 1.4640 1.1090 23312TIP3 OH231444 7.196 5.893 8.970 0.1398 -0.0091 -0.4404 23312TIP3 H131445 7.283 5.932 8.969 -0.0397 0.3939 -0.5675 23312TIP3 H231446 7.157 5.919 8.886 -0.7938 1.3976 0.3878 23313TIP3 OH231447 7.319 10.723 2.945 0.2619 -0.1230 0.2333 23313TIP3 H131448 7.374 10.645 2.938 0.7151 0.3288 -1.5852 23313TIP3 H231449 7.237 10.699 2.900 -0.9662 -0.6554 2.5672 23314TIP3 OH231450 3.119 7.070 1.256 -0.3630 0.7060 0.5171 23314TIP3 H131451 3.030 7.100 1.273 -0.4152 0.6931 0.2782 23314TIP3 H231452 3.130 7.081 1.162 -0.8134 -1.1207 0.1984 23315TIP3 OH231453 3.266 0.910 2.156 -0.0604 -0.6063 0.5617 23315TIP3 H131454 3.305 0.919 2.243 -0.4724 -0.4115 0.7312 23315TIP3 H231455 3.332 0.864 2.105 0.1429 -0.8254 1.0098 23316TIP3 OH231456 9.371 6.694 0.096 -0.6170 0.0566 0.5343 23316TIP3 H131457 9.387 6.600 0.101 -1.9912 -0.1832 0.8061 23316TIP3 H231458 9.287 6.706 0.140 -0.8866 1.2897 -0.2717 23317TIP3 OH231459 10.680 4.513 10.561 0.3646 0.4625 0.1316 23317TIP3 H131460 10.665 4.607 10.547 -2.5383 0.0695 0.1010 23317TIP3 H231461 10.695 4.505 10.655 -1.5982 0.7511 0.4975 23318TIP3 OH231462 9.051 11.617 0.719 0.8295 -0.4123 -0.4311 23318TIP3 H131463 9.127 11.639 0.666 1.2823 -0.7636 0.0670 23318TIP3 H231464 9.022 11.700 0.755 0.9451 -0.2695 -0.6645 23319TIP3 OH231465 4.778 6.584 10.828 -0.4458 0.4997 0.1546 23319TIP3 H131466 4.706 6.634 10.866 0.6629 0.6698 2.1679 23319TIP3 H231467 4.818 6.643 10.765 -1.2630 0.8614 -0.0375 23320TIP3 OH231468 9.884 10.983 10.780 -0.1519 0.3168 0.7241 23320TIP3 H131469 9.828 10.924 10.730 -1.3047 1.8996 0.0820 23320TIP3 H231470 9.867 10.960 10.872 -0.6973 -0.2383 0.4874 23321TIP3 OH231471 7.120 8.436 8.668 -0.4206 -0.5799 -0.4927 23321TIP3 H131472 7.083 8.467 8.586 -0.7356 -1.3886 -0.6731 23321TIP3 H231473 7.070 8.357 8.688 -0.7044 -0.1016 0.7578 23322TIP3 OH231474 4.027 2.987 8.598 -0.0454 -0.3233 -0.8046 23322TIP3 H131475 4.119 2.996 8.572 0.4041 0.0307 0.7664 23322TIP3 H231476 3.978 3.027 8.527 1.0086 -0.6123 -1.7244 23323TIP3 OH231477 5.888 10.666 10.078 -0.6160 0.0427 -0.3734 23323TIP3 H131478 5.932 10.742 10.114 -0.4908 0.3899 -1.2380 23323TIP3 H231479 5.796 10.692 10.070 -0.4350 0.3936 -1.4141 23324TIP3 OH231480 5.918 10.102 2.810 0.3527 -0.2948 0.4954 23324TIP3 H131481 5.966 10.028 2.773 1.0349 -0.0813 0.9463 23324TIP3 H231482 5.980 10.146 2.867 -0.6683 -0.6224 1.9206 23325TIP3 OH231483 11.115 1.567 10.264 0.1453 0.2136 0.5594 23325TIP3 H131484 11.171 1.513 10.320 0.0055 1.2973 1.7982 23325TIP3 H231485 11.057 1.613 10.325 0.6108 2.1804 -0.3851 23326TIP3 OH231486 4.006 11.573 9.314 0.5009 -0.2910 0.1104 23326TIP3 H131487 4.021 11.480 9.327 0.9641 -0.2652 -0.2208 23326TIP3 H231488 3.911 11.582 9.309 0.3288 -0.4297 2.4036 23327TIP3 OH231489 6.497 1.435 2.161 -0.3325 -0.5091 -0.0982 23327TIP3 H131490 6.401 1.441 2.154 -0.3575 -0.4758 0.2532 23327TIP3 H231491 6.518 1.485 2.241 0.0804 0.4461 -0.7838 23328TIP3 OH231492 5.101 1.192 2.528 -0.4211 0.2525 0.6139 23328TIP3 H131493 5.014 1.185 2.567 0.0537 -0.8762 1.5317 23328TIP3 H231494 5.129 1.101 2.517 1.0707 0.5946 1.3495 23329TIP3 OH231495 2.471 10.473 3.572 0.0542 -0.6230 -0.3856 23329TIP3 H131496 2.394 10.435 3.531 -0.0423 0.0017 -0.8100 23329TIP3 H231497 2.437 10.534 3.637 0.0704 1.5399 -2.2516 23330TIP3 OH231498 5.444 4.720 2.288 -0.2995 -0.6537 -0.4176 23330TIP3 H131499 5.483 4.796 2.244 -1.6533 0.8405 0.8195 23330TIP3 H231500 5.350 4.733 2.278 -0.5708 -1.9336 0.2405 23331TIP3 OH231501 0.638 9.988 9.952 0.9045 -0.0991 0.2953 23331TIP3 H131502 0.664 9.943 9.872 -1.7353 -0.2571 -0.5492 23331TIP3 H231503 0.683 9.939 10.022 1.4710 -1.3776 -0.9124 23332TIP3 OH231504 7.705 4.155 9.261 0.2992 1.1638 0.3480 23332TIP3 H131505 7.624 4.163 9.311 0.0073 -3.0667 0.9139 23332TIP3 H231506 7.764 4.106 9.319 1.1291 -1.0354 -2.1352 23333TIP3 OH231507 11.882 11.989 2.472 -0.4476 0.3257 -0.4169 23333TIP3 H131508 11.892 12.045 2.549 0.6553 0.5404 -0.6998 23333TIP3 H231509 11.868 12.049 2.400 0.9956 0.2758 -0.7625 23334TIP3 OH231510 9.754 0.798 7.562 -0.5408 -0.3295 0.2223 23334TIP3 H131511 9.771 0.854 7.487 2.1085 0.4194 1.2517 23334TIP3 H231512 9.702 0.725 7.527 0.0918 0.2887 -2.1804 23335TIP3 OH231513 3.145 1.696 0.932 -0.0136 0.3802 -0.0425 23335TIP3 H131514 3.070 1.698 0.872 -1.0778 -0.1048 1.2265 23335TIP3 H231515 3.167 1.788 0.946 -0.1466 0.5167 -0.6780 23336TIP3 OH231516 7.712 11.540 2.207 0.0405 0.1187 0.4710 23336TIP3 H131517 7.786 11.480 2.215 0.1669 0.3345 0.9542 23336TIP3 H231518 7.637 11.483 2.193 0.2431 -0.1192 0.3281 23337TIP3 OH231519 4.256 9.629 10.947 -0.2251 -0.1471 -0.2772 23337TIP3 H131520 4.272 9.721 10.924 -1.0998 0.5121 1.5637 23337TIP3 H231521 4.193 9.599 10.882 -1.1950 1.0755 0.0550 23338TIP3 OH231522 10.486 2.108 9.273 -0.3143 0.1973 -0.1437 23338TIP3 H131523 10.576 2.134 9.255 0.4107 -0.7992 1.7758 23338TIP3 H231524 10.439 2.124 9.191 1.4881 1.1872 -1.0329 23339TIP3 OH231525 8.620 3.257 0.164 0.1394 -0.1268 -0.5575 23339TIP3 H131526 8.574 3.314 0.225 2.1132 0.4726 0.4492 23339TIP3 H231527 8.555 3.191 0.139 -1.2916 0.7796 0.6283 23340TIP3 OH231528 9.472 5.707 7.319 0.2331 0.3958 -0.3094 23340TIP3 H131529 9.538 5.644 7.347 0.0263 -0.0546 -0.8122 23340TIP3 H231530 9.390 5.658 7.321 -0.2473 1.1767 1.1411 23341TIP3 OH231531 4.113 1.015 3.741 0.0911 -0.2448 0.6254 23341TIP3 H131532 4.152 1.018 3.828 -2.4577 -0.5302 1.8800 23341TIP3 H231533 4.019 1.005 3.758 -0.4387 -0.6951 -2.1758 23342TIP3 OH231534 7.395 6.796 4.281 -0.2681 -0.1062 0.4135 23342TIP3 H131535 7.469 6.804 4.341 -0.6493 1.2677 0.7532 23342TIP3 H231536 7.429 6.746 4.207 1.2418 1.1182 0.2141 23343TIP3 OH231537 5.217 6.938 0.166 0.1591 -0.3580 -0.5083 23343TIP3 H131538 5.226 6.891 0.249 -1.1540 0.9584 0.4236 23343TIP3 H231539 5.300 6.983 0.156 0.3826 -0.6333 0.0244 23344TIP3 OH231540 7.097 3.017 0.177 0.5802 -0.7824 0.5442 23344TIP3 H131541 7.103 3.110 0.200 3.3618 -0.7577 0.0311 23344TIP3 H231542 7.060 3.016 0.089 0.6323 -0.1601 0.5141 23345TIP3 OH231543 4.967 0.003 10.647 0.3406 -0.0495 -0.6258 23345TIP3 H131544 4.875 12.143 10.643 -0.9644 3.6579 -0.6388 23345TIP3 H231545 4.989 12.168 10.740 -0.3758 0.5149 -0.4227 23346TIP3 OH231546 10.375 11.315 8.262 0.0482 0.7849 -0.2773 23346TIP3 H131547 10.428 11.250 8.308 -0.2975 0.5728 -0.1663 23346TIP3 H231548 10.431 11.347 8.192 0.6351 1.2219 0.3801 23347TIP3 OH231549 1.435 1.162 9.583 -0.4845 -0.3313 0.6401 23347TIP3 H131550 1.475 1.227 9.525 0.0182 -1.6011 -0.4967 23347TIP3 H231551 1.404 1.212 9.658 -0.7521 1.3168 -0.5209 23348TIP3 OH231552 0.818 10.726 8.778 -0.3145 -0.9026 0.0182 23348TIP3 H131553 0.745 10.776 8.814 -0.1077 1.0582 -2.0711 23348TIP3 H231554 0.777 10.664 8.717 -0.3033 -0.7794 -0.1121 23349TIP3 OH231555 1.726 11.477 0.869 0.2471 0.7048 -0.4716 23349TIP3 H131556 1.743 11.484 0.963 -0.2081 2.1902 -0.4764 23349TIP3 H231557 1.763 11.557 0.832 -0.9033 0.8669 -1.3406 23350TIP3 OH231558 9.163 9.681 8.400 0.9572 -0.1100 0.3433 23350TIP3 H131559 9.120 9.731 8.469 -0.4922 -0.1272 -0.5104 23350TIP3 H231560 9.257 9.695 8.415 0.6550 0.3212 1.9626 23351TIP3 OH231561 5.647 1.310 10.075 -0.3731 0.4453 -0.3887 23351TIP3 H131562 5.607 1.226 10.097 2.5122 -1.5144 -1.9659 23351TIP3 H231563 5.641 1.361 10.156 -1.1991 -1.7093 0.9965 23352TIP3 OH231564 2.319 9.287 2.812 0.4966 0.3644 0.0070 23352TIP3 H131565 2.394 9.276 2.754 0.6212 0.8737 0.0718 23352TIP3 H231566 2.344 9.242 2.892 0.1064 -0.8285 -0.5073 23353TIP3 OH231567 5.390 6.522 10.279 0.3345 0.1890 0.6373 23353TIP3 H131568 5.485 6.533 10.277 0.4606 -0.9529 -1.1919 23353TIP3 H231569 5.364 6.521 10.187 -1.5969 1.4349 1.1215 23354TIP3 OH231570 0.117 8.920 8.967 0.2066 0.8068 0.1601 23354TIP3 H131571 0.044 8.878 8.921 0.4727 -0.5035 0.8587 23354TIP3 H231572 0.158 8.976 8.901 -1.1752 1.2599 -0.3500 23355TIP3 OH231573 6.397 7.626 7.765 0.0280 -0.6259 -0.2332 23355TIP3 H131574 6.390 7.721 7.760 0.5377 -0.6182 -0.9728 23355TIP3 H231575 6.449 7.601 7.688 1.7025 -1.3059 1.0482 23356TIP3 OH231576 5.046 10.022 1.089 -0.0895 -0.5998 -0.5117 23356TIP3 H131577 5.020 10.060 1.005 0.8610 -0.7895 -0.9082 23356TIP3 H231578 4.988 10.062 1.153 -1.3315 -1.0157 -1.3552 23357TIP3 OH231579 0.920 9.046 2.191 0.3531 -0.2102 0.0035 23357TIP3 H131580 0.936 8.952 2.186 0.6834 -0.0915 -1.8645 23357TIP3 H231581 0.874 9.068 2.110 -0.8333 1.0562 0.9588 23358TIP3 OH231582 8.913 0.571 0.423 -0.8202 0.1737 -0.4793 23358TIP3 H131583 8.860 0.610 0.493 -1.1411 0.1694 -0.7195 23358TIP3 H231584 8.850 0.553 0.353 -0.3570 0.9930 -1.1229 23359TIP3 OH231585 8.259 8.239 9.358 -0.2308 -0.0055 -0.0798 23359TIP3 H131586 8.336 8.282 9.394 -0.5199 0.6736 -0.2488 23359TIP3 H231587 8.273 8.241 9.263 -0.1123 -0.5472 -0.0753 23360TIP3 OH231588 7.481 1.506 2.408 -0.1569 -0.1061 0.0282 23360TIP3 H131589 7.497 1.418 2.376 -0.4193 -1.0944 2.3661 23360TIP3 H231590 7.542 1.562 2.359 1.2968 -1.8645 -0.2599 23361TIP3 OH231591 11.767 0.993 2.243 -0.2721 0.3261 0.7320 23361TIP3 H131592 11.750 1.043 2.163 1.2631 -0.0945 0.1155 23361TIP3 H231593 11.680 0.982 2.282 -1.3399 -0.9124 -1.7292 23362TIP3 OH231594 1.156 8.339 9.301 0.3754 0.1103 -0.2786 23362TIP3 H131595 1.165 8.260 9.355 -2.9923 0.0619 0.4243 23362TIP3 H231596 1.160 8.307 9.211 0.9947 -0.5605 -0.0236 23363TIP3 OH231597 0.129 7.976 9.364 0.3370 -0.1001 0.1550 23363TIP3 H131598 0.205 7.988 9.307 -0.2194 0.0874 -0.5622 23363TIP3 H231599 0.131 7.883 9.387 0.7639 -0.1039 0.1164 23364TIP3 OH231600 7.881 10.138 9.423 -0.0944 -0.2547 -0.2216 23364TIP3 H131601 7.933 10.212 9.394 -0.7976 1.0610 1.6697 23364TIP3 H231602 7.852 10.161 9.511 0.7103 -3.3237 1.0034 23365TIP3 OH231603 9.604 7.950 0.507 0.8840 0.1916 -0.0805 23365TIP3 H131604 9.567 7.989 0.428 0.1147 -0.7630 -0.2145 23365TIP3 H231605 9.580 8.010 0.577 1.7513 1.1533 -0.5873 23366TIP3 OH231606 1.076 4.105 10.421 -0.2400 -0.7436 0.3250 23366TIP3 H131607 1.070 4.085 10.514 -1.8017 -0.5342 0.2975 23366TIP3 H231608 1.134 4.181 10.416 -2.4490 1.1444 1.4757 23367TIP3 OH231609 10.962 5.118 2.575 0.0343 -0.0838 -0.0314 23367TIP3 H131610 10.972 5.061 2.499 1.0022 -3.1475 2.1781 23367TIP3 H231611 10.898 5.072 2.630 -0.6601 2.0458 1.0356 23368TIP3 OH231612 3.159 8.271 1.070 -0.0544 0.4506 -0.7655 23368TIP3 H131613 3.084 8.229 1.028 0.1339 0.0689 -0.7237 23368TIP3 H231614 3.235 8.225 1.036 0.0194 -1.5450 1.7756 23369TIP3 OH231615 1.895 0.155 2.538 -0.1354 0.2025 -0.2385 23369TIP3 H131616 1.847 0.120 2.612 -1.4900 2.2437 -0.0670 23369TIP3 H231617 1.923 0.243 2.566 2.0542 -0.1631 -1.0496 23370TIP3 OH231618 0.786 5.289 1.077 0.0975 0.2727 -0.1726 23370TIP3 H131619 0.874 5.259 1.053 0.4006 1.3048 -0.4002 23370TIP3 H231620 0.793 5.308 1.170 -0.5257 -1.7951 0.3491 23371TIP3 OH231621 11.050 6.882 8.929 -0.1287 -0.5747 0.0941 23371TIP3 H131622 11.038 6.951 8.864 2.6014 -0.7131 -0.6820 23371TIP3 H231623 11.070 6.929 9.010 0.4354 -0.4248 -0.1267 23372TIP3 OH231624 2.408 4.650 9.339 0.6886 0.5326 0.0531 23372TIP3 H131625 2.432 4.608 9.256 -1.3274 0.6268 -0.6372 23372TIP3 H231626 2.387 4.740 9.315 1.5868 0.9994 0.9471 23373TIP3 OH231627 8.106 0.734 1.861 -0.3732 0.1377 -0.2382 23373TIP3 H131628 8.193 0.703 1.888 -0.6965 0.8481 1.7965 23373TIP3 H231629 8.087 0.685 1.782 1.6514 -0.4497 -0.4272 23374TIP3 OH231630 5.199 6.462 9.715 0.1349 0.0989 0.7355 23374TIP3 H131631 5.220 6.521 9.643 0.1109 0.8107 1.2922 23374TIP3 H231632 5.135 6.511 9.767 0.2616 -0.3394 1.3092 23375TIP3 OH231633 8.702 0.979 3.561 -0.3887 0.2263 -0.1487 23375TIP3 H131634 8.740 0.891 3.555 -0.7442 0.1570 -1.8973 23375TIP3 H231635 8.608 0.965 3.549 -0.4698 0.8408 -0.2423 23376TIP3 OH231636 5.404 8.086 8.523 -0.1092 0.1893 -0.2105 23376TIP3 H131637 5.470 8.156 8.516 1.0577 -0.8902 -0.3400 23376TIP3 H231638 5.404 8.062 8.615 2.5666 -2.4347 -0.7582 23377TIP3 OH231639 9.411 10.254 8.002 -0.2352 0.1622 -0.4917 23377TIP3 H131640 9.416 10.164 8.034 0.5884 -0.2146 -1.6190 23377TIP3 H231641 9.449 10.306 8.072 -2.2314 -0.1359 0.9057 23378TIP3 OH231642 5.894 3.985 9.480 0.5307 0.3663 0.3292 23378TIP3 H131643 5.939 3.952 9.402 -1.4335 -2.0966 0.1012 23378TIP3 H231644 5.960 3.984 9.549 1.6294 -0.0545 -0.7040 23379TIP3 OH231645 8.585 7.568 10.567 0.0789 0.0378 0.6747 23379TIP3 H131646 8.590 7.611 10.481 -0.0736 0.3971 0.8407 23379TIP3 H231647 8.547 7.482 10.548 -1.0337 0.5419 0.5136 23380TIP3 OH231648 5.741 6.643 0.089 -0.0132 -0.2910 -0.5598 23380TIP3 H131649 5.735 6.732 0.124 -0.4759 0.2306 -1.8907 23380TIP3 H231650 5.737 6.586 0.166 0.3912 0.8402 0.3199 23381TIP3 OH231651 9.271 5.739 1.739 -0.1482 -0.2377 0.1390 23381TIP3 H131652 9.218 5.668 1.702 0.4262 -1.1643 1.0461 23381TIP3 H231653 9.237 5.818 1.698 -1.7263 -0.8887 0.1189 23382TIP3 OH231654 1.628 2.188 0.221 0.2641 0.5098 0.2764 23382TIP3 H131655 1.549 2.144 0.252 1.1644 -1.3082 0.1163 23382TIP3 H231656 1.641 2.260 0.282 -1.0102 0.2909 0.8424 23383TIP3 OH231657 11.826 1.698 2.424 0.3336 0.2292 0.0538 23383TIP3 H131658 11.790 1.615 2.391 3.1026 -0.7149 -0.8965 23383TIP3 H231659 11.849 1.680 2.515 -1.7822 0.9627 0.7951 23384TIP3 OH231660 4.279 2.108 0.074 0.4286 0.2233 -0.4837 23384TIP3 H131661 4.332 2.037 0.111 1.0759 1.8193 1.9072 23384TIP3 H231662 4.195 2.102 0.120 0.3969 0.8514 -0.4563 23385TIP3 OH231663 3.178 10.814 3.119 -0.2757 0.0677 -0.4194 23385TIP3 H131664 3.248 10.877 3.097 0.9931 -0.5817 1.5155 23385TIP3 H231665 3.098 10.866 3.117 0.8183 2.0661 1.9847 23386TIP3 OH231666 7.617 0.978 3.737 0.1292 -0.4551 0.1941 23386TIP3 H131667 7.526 0.974 3.767 -0.3662 0.5097 -1.0762 23386TIP3 H231668 7.638 1.072 3.738 0.3978 -0.4786 -1.5181 23387TIP3 OH231669 9.634 2.503 3.095 0.1504 1.0983 0.4392 23387TIP3 H131670 9.700 2.465 3.036 0.0979 -0.1530 1.1477 23387TIP3 H231671 9.653 2.597 3.095 1.9531 0.7694 0.6203 23388TIP3 OH231672 6.276 1.047 8.706 -0.5013 -0.0403 0.1118 23388TIP3 H131673 6.199 1.011 8.661 -0.8086 1.6790 -0.8271 23388TIP3 H231674 6.240 1.099 8.778 -0.4075 2.3331 -1.4551 23389TIP3 OH231675 5.588 2.649 0.219 -0.5030 0.4888 -0.3672 23389TIP3 H131676 5.521 2.616 0.159 0.0122 -0.4561 -0.4495 23389TIP3 H231677 5.651 2.693 0.163 -1.1968 1.6713 -0.2566 23390TIP3 OH231678 9.589 5.897 0.652 -0.2939 -0.5152 0.5314 23390TIP3 H131679 9.654 5.832 0.680 0.1133 -0.2290 0.2618 23390TIP3 H231680 9.530 5.850 0.595 -0.7844 -0.9673 1.3887 23391TIP3 OH231681 2.119 8.532 1.382 0.5122 0.3878 -0.1149 23391TIP3 H131682 2.055 8.492 1.323 0.8305 0.0682 -0.2456 23391TIP3 H231683 2.188 8.467 1.391 0.1972 0.1924 1.0873 23392TIP3 OH231684 9.083 4.839 8.509 -0.1255 0.5268 -0.2635 23392TIP3 H131685 9.015 4.903 8.532 0.7028 1.4076 -0.2240 23392TIP3 H231686 9.114 4.867 8.422 -2.3114 -1.9931 -2.0298 23393TIP3 OH231687 0.446 1.078 7.662 -0.1873 0.1283 0.3583 23393TIP3 H131688 0.359 1.092 7.625 -0.3702 -1.7713 -0.0402 23393TIP3 H231689 0.504 1.073 7.586 -0.3984 -2.6604 0.2605 23394TIP3 OH231690 1.700 4.997 8.393 0.4549 -0.2621 0.2072 23394TIP3 H131691 1.656 4.935 8.335 -4.0658 0.9185 1.9140 23394TIP3 H231692 1.732 4.943 8.466 1.4740 -1.1273 -0.8448 23395TIP3 OH231693 9.656 3.079 7.177 0.4079 0.0176 -0.3565 23395TIP3 H131694 9.654 3.173 7.161 1.7622 0.1990 0.3550 23395TIP3 H231695 9.566 3.056 7.201 0.5739 1.7023 2.3214 23396TIP3 OH231696 7.079 6.814 0.691 -0.0675 -0.9249 -0.0936 23396TIP3 H131697 7.100 6.734 0.642 0.6404 0.5298 -2.2905 23396TIP3 H231698 7.044 6.874 0.626 -1.0048 0.4373 1.5863 23397TIP3 OH231699 11.376 1.447 9.778 -0.0711 0.5690 0.5576 23397TIP3 H131700 11.281 1.436 9.784 0.0869 -0.6844 0.9409 23397TIP3 H231701 11.406 1.374 9.724 0.5791 1.5512 -0.4664 23398TIP3 OH231702 9.450 5.678 1.953 -0.4823 -0.6878 0.6843 23398TIP3 H131703 9.498 5.600 1.925 0.9937 0.4777 -0.2336 23398TIP3 H231704 9.385 5.692 1.883 0.6729 0.0612 -0.2908 23399TIP3 OH231705 5.446 11.515 3.491 -0.0797 -0.9249 -0.0030 23399TIP3 H131706 5.410 11.589 3.540 -2.4432 -2.1856 0.3544 23399TIP3 H231707 5.536 11.506 3.522 0.4227 2.0069 -0.3832 23400TIP3 OH231708 6.655 3.178 1.341 0.2691 -0.3484 0.1278 23400TIP3 H131709 6.743 3.215 1.346 0.3054 -0.3332 -0.5476 23400TIP3 H231710 6.613 3.205 1.422 0.3142 1.1551 -0.3132 23401TIP3 OH231711 11.777 4.357 7.550 -0.3800 0.4130 -0.2708 23401TIP3 H131712 11.686 4.383 7.567 -1.3708 -2.8110 0.0948 23401TIP3 H231713 11.775 4.322 7.461 0.1619 -0.8086 0.1697 23402TIP3 OH231714 3.506 2.442 8.317 -0.0620 -0.1164 -1.1162 23402TIP3 H131715 3.499 2.428 8.412 -0.8754 1.0857 -0.9821 23402TIP3 H231716 3.558 2.368 8.286 -0.7247 -1.1270 0.1055 23403TIP3 OH231717 8.134 8.927 9.369 0.0352 -0.2528 0.5056 23403TIP3 H131718 8.058 8.872 9.354 0.3817 -0.6252 0.1094 23403TIP3 H231719 8.187 8.878 9.431 -0.2279 0.1855 1.0895 23404TIP3 OH231720 1.858 7.484 2.232 -0.9333 0.1098 -0.3591 23404TIP3 H131721 1.773 7.513 2.265 -0.0626 -0.6467 2.9226 23404TIP3 H231722 1.922 7.528 2.288 0.6741 -2.4061 -0.0568 23405TIP3 OH231723 9.161 5.861 9.325 -0.2764 -0.4031 -0.2716 23405TIP3 H131724 9.251 5.885 9.304 -0.6386 -0.1000 -1.6163 23405TIP3 H231725 9.164 5.767 9.341 0.7248 0.0247 2.4928 23406TIP3 OH231726 5.577 9.419 8.118 -0.1793 -0.2134 -0.1703 23406TIP3 H131727 5.521 9.347 8.145 1.0334 -1.8330 -1.7445 23406TIP3 H231728 5.518 9.479 8.071 -1.3118 0.2016 1.6688 23407TIP3 OH231729 0.500 4.387 9.785 0.3970 0.1780 -0.0459 23407TIP3 H131730 0.407 4.409 9.782 -0.0376 -1.1861 1.8187 23407TIP3 H231731 0.543 4.470 9.808 -0.3878 0.7247 -0.4968 23408TIP3 OH231732 9.460 7.289 0.273 0.0530 -0.4662 0.5287 23408TIP3 H131733 9.458 7.199 0.305 -3.0689 -0.9512 -0.5973 23408TIP3 H231734 9.539 7.294 0.220 0.4044 -2.4967 0.7823 23409TIP3 OH231735 8.417 3.707 1.362 -0.6822 -0.4048 0.7343 23409TIP3 H131736 8.323 3.710 1.343 -0.7177 0.4108 0.9937 23409TIP3 H231737 8.428 3.768 1.435 0.1313 -0.0785 0.3462 23410TIP3 OH231738 4.764 0.304 1.296 0.8152 0.4483 -0.2087 23410TIP3 H131739 4.690 0.244 1.288 0.3519 1.1429 -1.3694 23410TIP3 H231740 4.725 0.387 1.325 1.1762 0.7102 -0.4532 23411TIP3 OH231741 11.140 10.666 0.777 0.8165 -0.2991 -0.2920 23411TIP3 H131742 11.145 10.647 0.683 -0.2647 -2.6891 0.0610 23411TIP3 H231743 11.226 10.702 0.798 1.8053 -1.5895 -1.8411 23412TIP3 OH231744 3.486 1.139 3.455 -0.5921 0.1708 0.5471 23412TIP3 H131745 3.565 1.119 3.405 -0.8431 -0.6117 0.4473 23412TIP3 H231746 3.499 1.228 3.486 0.7708 -0.2635 1.3399 23413TIP3 OH231747 7.497 2.401 10.102 0.3254 0.7995 -0.1989 23413TIP3 H131748 7.455 2.424 10.185 1.3693 0.5036 0.4285 23413TIP3 H231749 7.566 2.467 10.091 1.6436 -0.4627 0.3041 23414TIP3 OH231750 3.226 7.296 8.180 0.2319 -0.4941 -0.0194 23414TIP3 H131751 3.169 7.336 8.115 -0.2338 -1.3743 -0.1717 23414TIP3 H231752 3.175 7.224 8.216 0.7992 -0.5390 0.7224 23415TIP3 OH231753 0.847 9.325 1.182 -0.5909 0.1724 -0.2574 23415TIP3 H131754 0.833 9.364 1.095 1.3286 -0.1318 -0.7396 23415TIP3 H231755 0.845 9.231 1.167 0.8785 0.1092 -0.2094 23416TIP3 OH231756 6.562 1.856 1.767 -0.0319 -0.4407 0.4761 23416TIP3 H131757 6.643 1.822 1.728 -0.4076 0.8826 -1.5642 23416TIP3 H231758 6.589 1.937 1.811 -0.4825 1.0773 -1.8791 23417TIP3 OH231759 7.965 12.167 2.370 -0.2182 0.1348 0.1416 23417TIP3 H131760 7.997 0.051 2.296 1.4120 -0.9268 0.0493 23417TIP3 H231761 7.870 0.003 2.362 -0.1571 2.6162 -0.1702 23418TIP3 OH231762 11.799 6.553 9.788 0.1170 0.6665 0.5949 23418TIP3 H131763 11.729 6.617 9.800 -0.8718 -0.3884 0.5888 23418TIP3 H231764 11.852 6.561 9.868 0.5858 2.1494 0.1693 23419TIP3 OH231765 8.648 6.716 9.396 0.6252 -0.0575 -0.0138 23419TIP3 H131766 8.736 6.728 9.359 0.6018 -0.6530 -0.2734 23419TIP3 H231767 8.598 6.674 9.327 0.1958 0.0667 0.2188 23420TIP3 OH231768 4.475 3.269 9.241 -0.2773 0.1943 0.7680 23420TIP3 H131769 4.524 3.345 9.273 2.4398 -1.0450 -0.0781 23420TIP3 H231770 4.496 3.199 9.304 -1.3134 -0.3002 0.5863 23421TIP3 OH231771 6.024 9.883 8.727 -0.4972 -0.7014 -0.2540 23421TIP3 H131772 5.929 9.869 8.735 -0.7222 0.8007 -0.0499 23421TIP3 H231773 6.046 9.849 8.641 -1.9334 2.2543 -1.9576 23422TIP3 OH231774 3.023 3.161 0.326 0.0118 -0.0919 -0.1307 23422TIP3 H131775 3.067 3.144 0.409 -0.7686 1.7145 0.6912 23422TIP3 H231776 2.946 3.104 0.327 1.5936 -2.4116 -1.0723 23423TIP3 OH231777 10.003 4.510 1.847 -0.4488 0.1137 -0.1717 23423TIP3 H131778 9.937 4.453 1.808 -0.2489 -0.0136 -0.3237 23423TIP3 H231779 9.953 4.571 1.901 -0.6161 -0.6716 0.5887 23424TIP3 OH231780 3.782 11.627 8.996 0.4194 -0.8459 -0.5114 23424TIP3 H131781 3.736 11.543 8.992 0.4564 -1.0435 1.8527 23424TIP3 H231782 3.743 11.672 9.070 3.1379 -0.4939 0.8194 23425TIP3 OH231783 0.294 7.967 9.855 0.2868 0.2693 -0.1110 23425TIP3 H131784 0.298 7.874 9.834 1.0793 0.1254 0.6156 23425TIP3 H231785 0.276 8.010 9.772 -2.1060 -0.6668 -0.1586 23426TIP3 OH231786 7.129 8.365 9.568 -0.4022 0.1547 -0.3298 23426TIP3 H131787 7.160 8.329 9.485 -0.1690 0.8049 -0.5325 23426TIP3 H231788 7.182 8.444 9.581 -0.1943 -0.1344 0.6154 23427TIP3 OH231789 6.937 6.737 0.120 0.8008 0.5311 -0.6279 23427TIP3 H131790 6.847 6.706 0.110 0.5239 0.3471 1.7923 23427TIP3 H231791 6.929 6.832 0.125 0.8770 0.5863 -1.4988 23428TIP3 OH231792 11.279 11.496 0.044 -0.1332 -0.5154 0.1957 23428TIP3 H131793 11.350 11.559 0.046 -0.2710 -0.3494 -0.0479 23428TIP3 H231794 11.280 11.455 0.130 0.1935 -0.4440 0.2268 23429TIP3 OH231795 1.363 0.244 2.490 0.1833 0.1621 -0.5725 23429TIP3 H131796 1.371 0.163 2.438 -1.6008 -0.7544 0.4906 23429TIP3 H231797 1.443 0.247 2.542 0.5404 -0.5938 -1.0600 23430TIP3 OH231798 9.975 3.489 10.370 0.3494 -0.1677 -0.8327 23430TIP3 H131799 9.970 3.478 10.464 -0.4045 -0.1289 -0.8626 23430TIP3 H231800 10.032 3.566 10.357 -2.4652 2.1941 -0.2473 23431TIP3 OH231801 1.894 4.419 10.570 0.1070 -0.6519 0.1967 23431TIP3 H131802 1.930 4.498 10.611 1.6179 -1.5059 0.6043 23431TIP3 H231803 1.969 4.360 10.562 -0.6288 -1.4331 -1.6348 23432TIP3 OH231804 9.677 3.128 10.441 -0.3560 0.4874 0.3900 23432TIP3 H131805 9.690 3.108 10.348 -0.9734 -0.7525 0.5504 23432TIP3 H231806 9.626 3.210 10.441 1.3593 1.6016 -0.3078 23433TIP3 OH231807 8.616 6.526 0.981 -0.2145 0.2030 -0.1943 23433TIP3 H131808 8.651 6.453 0.930 -0.0183 -0.1387 0.4191 23433TIP3 H231809 8.668 6.601 0.955 0.0125 -0.0073 -0.3528 23434TIP3 OH231810 4.495 8.430 8.262 -0.4180 -0.2677 0.2495 23434TIP3 H131811 4.453 8.402 8.343 -0.9928 0.5880 0.2610 23434TIP3 H231812 4.537 8.351 8.228 0.4312 -0.5017 1.7284 23435TIP3 OH231813 8.200 11.670 8.483 0.6538 0.1718 0.9345 23435TIP3 H131814 8.125 11.636 8.533 0.1169 1.2836 0.9023 23435TIP3 H231815 8.265 11.600 8.489 0.1781 -0.2005 2.2347 23436TIP3 OH231816 2.883 6.930 7.858 -0.1264 -0.0400 0.3456 23436TIP3 H131817 2.852 6.859 7.915 1.5631 -0.0458 1.2993 23436TIP3 H231818 2.943 6.981 7.912 3.3038 -1.2855 -1.9542 23437TIP3 OH231819 1.312 2.225 0.563 0.5331 -0.0669 -0.3563 23437TIP3 H131820 1.312 2.151 0.503 0.7483 0.0812 -0.5392 23437TIP3 H231821 1.404 2.249 0.572 0.4815 0.0625 -0.1553 23438TIP3 OH231822 9.056 10.884 1.372 -0.6897 0.4030 -0.4127 23438TIP3 H131823 8.981 10.935 1.404 0.5749 0.7186 2.3627 23438TIP3 H231824 9.101 10.942 1.311 0.5907 2.7246 2.4797 23439TIP3 OH231825 6.863 8.101 10.929 0.4439 0.3337 0.2040 23439TIP3 H131826 6.951 8.098 10.891 0.0563 0.6257 -0.7529 23439TIP3 H231827 6.807 8.058 10.864 0.0225 -0.7435 1.2516 23440TIP3 OH231828 8.374 9.899 3.197 -0.4915 0.1802 -0.3004 23440TIP3 H131829 8.315 9.953 3.250 0.5653 -0.7911 2.0056 23440TIP3 H231830 8.322 9.823 3.173 -1.2935 1.1051 -1.6056 23441TIP3 OH231831 9.886 3.201 0.167 0.3054 -0.1264 0.1919 23441TIP3 H131832 9.888 3.271 0.101 0.6117 -0.0638 0.2675 23441TIP3 H231833 9.829 3.134 0.129 -0.9572 0.6680 0.6318 23442TIP3 OH231834 7.232 11.683 0.706 -0.4522 -0.8100 -0.1100 23442TIP3 H131835 7.225 11.692 0.801 -0.1452 -1.2954 -0.0391 23442TIP3 H231836 7.322 11.653 0.691 0.1467 1.1457 -0.6881 23443TIP3 OH231837 3.656 0.981 10.693 0.5764 -0.6623 0.1979 23443TIP3 H131838 3.691 1.037 10.624 0.8760 -0.7184 0.3044 23443TIP3 H231839 3.731 0.962 10.749 0.3998 -0.8761 0.3614 23444TIP3 OH231840 2.444 11.561 10.200 -0.5139 0.0301 0.2833 23444TIP3 H131841 2.521 11.548 10.145 -0.5505 2.0014 -0.3261 23444TIP3 H231842 2.377 11.504 10.163 0.4494 -1.2479 0.4463 23445TIP3 OH231843 11.819 6.916 6.785 0.1605 0.7208 0.0875 23445TIP3 H131844 11.897 6.924 6.730 1.0037 2.8533 1.4558 23445TIP3 H231845 11.754 6.973 6.743 -0.3532 -0.2609 -0.4895 23446TIP3 OH231846 3.028 3.656 10.234 -0.3455 0.2624 -0.7763 23446TIP3 H131847 3.006 3.563 10.231 -1.2640 0.3943 0.6752 23446TIP3 H231848 3.067 3.675 10.149 -1.7708 -1.0561 -1.7827 23447TIP3 OH231849 3.628 10.864 10.010 -0.1688 -0.0300 -0.1201 23447TIP3 H131850 3.592 10.858 10.098 -1.5751 0.2808 -0.6395 23447TIP3 H231851 3.702 10.924 10.018 2.1739 -2.8298 1.5220 23448TIP3 OH231852 4.076 3.712 10.113 -0.1125 -0.7712 -0.5022 23448TIP3 H131853 4.083 3.721 10.208 -0.3017 0.1932 -0.5673 23448TIP3 H231854 4.012 3.642 10.101 0.8926 -1.8099 0.0701 23449TIP3 OH231855 0.016 9.479 3.541 -0.7221 -0.0944 0.0228 23449TIP3 H131856 0.021 9.553 3.602 -2.3549 -0.6028 0.8369 23449TIP3 H231857 0.004 9.402 3.597 0.9883 -1.0231 -0.8068 23450TIP3 OH231858 6.537 7.067 2.297 0.2105 0.3191 -0.1636 23450TIP3 H131859 6.517 6.994 2.239 -1.2483 0.9914 -0.5398 23450TIP3 H231860 6.629 7.088 2.278 0.0147 -0.0244 -1.5976 23451TIP3 OH231861 7.579 2.227 2.660 0.0113 -0.4693 -0.0257 23451TIP3 H131862 7.667 2.238 2.697 -1.7132 1.8932 4.0230 23451TIP3 H231863 7.553 2.315 2.632 -2.0433 -0.5098 1.5642 23452TIP3 OH231864 9.351 10.091 6.837 -0.7027 -0.4707 0.0576 23452TIP3 H131865 9.275 10.036 6.820 -1.3678 0.0168 1.3028 23452TIP3 H231866 9.318 10.181 6.828 -0.4203 -0.2482 1.1006 23453TIP3 OH231867 7.283 8.503 0.954 -0.5588 0.0689 -0.0876 23453TIP3 H131868 7.232 8.426 0.982 -1.2320 0.7118 0.4973 23453TIP3 H231869 7.366 8.494 1.000 -1.0168 0.2145 0.7947 23454TIP3 OH231870 7.533 8.395 2.783 0.6247 0.7111 -0.0884 23454TIP3 H131871 7.472 8.361 2.717 -0.8437 2.8123 0.0827 23454TIP3 H231872 7.618 8.397 2.739 -0.0166 0.5630 -1.3756 23455TIP3 OH231873 8.793 5.475 3.485 -0.3059 -0.4538 -0.1380 23455TIP3 H131874 8.723 5.444 3.541 0.2502 0.5534 1.1665 23455TIP3 H231875 8.872 5.433 3.519 0.1852 0.9411 0.5198 23456TIP3 OH231876 2.884 5.351 1.284 0.4460 -0.0390 0.2756 23456TIP3 H131877 2.846 5.314 1.204 0.4114 -0.8731 0.6714 23456TIP3 H231878 2.809 5.388 1.330 -0.0640 -2.2122 1.3443 23457TIP3 OH231879 3.516 2.784 3.106 -0.4384 0.0754 0.6879 23457TIP3 H131880 3.583 2.828 3.159 1.2210 0.2758 -1.4467 23457TIP3 H231881 3.470 2.855 3.061 0.0085 -0.1780 -0.1976 23458TIP3 OH231882 10.086 0.027 1.203 -0.4272 0.5715 0.5116 23458TIP3 H131883 10.151 0.012 1.271 -0.0174 -0.5916 -0.1059 23458TIP3 H231884 10.006 12.155 1.236 0.1136 -1.2202 -0.2132 23459TIP3 OH231885 8.845 11.454 7.776 -0.0020 -0.5952 0.5181 23459TIP3 H131886 8.824 11.546 7.765 0.1204 -0.6732 -0.4590 23459TIP3 H231887 8.833 11.437 7.869 -0.2655 0.3437 0.6590 23460TIP3 OH231888 3.752 4.624 10.661 -0.5225 -0.2696 -0.1263 23460TIP3 H131889 3.822 4.558 10.659 0.0193 0.2965 -0.3283 23460TIP3 H231890 3.672 4.574 10.680 -0.4844 -1.2884 -2.3642 23461TIP3 OH231891 10.616 3.606 0.979 0.2399 -0.6068 -0.0932 23461TIP3 H131892 10.693 3.628 1.032 0.1700 0.2365 -0.3288 23461TIP3 H231893 10.573 3.690 0.963 -0.1755 -0.9457 -0.8096 23462TIP3 OH231894 5.113 12.126 3.014 0.1610 -0.0958 0.6007 23462TIP3 H131895 5.086 12.089 3.098 -2.8208 1.3469 0.4080 23462TIP3 H231896 5.179 0.023 3.036 1.0413 -1.2637 1.5530 23463TIP3 OH231897 10.891 2.690 9.780 0.1182 0.2592 -0.3416 23463TIP3 H131898 10.987 2.687 9.781 0.2133 1.1739 2.3521 23463TIP3 H231899 10.864 2.598 9.779 0.9814 -0.0107 -1.1750 23464TIP3 OH231900 1.145 8.104 1.951 -0.2228 0.2552 0.0817 23464TIP3 H131901 1.096 8.180 1.918 0.9996 0.7448 -0.6351 23464TIP3 H231902 1.104 8.029 1.908 -0.9773 0.5575 0.2480 23465TIP3 OH231903 11.879 1.044 0.226 0.8291 -0.1751 0.5526 23465TIP3 H131904 11.788 1.024 0.249 -0.0161 1.9311 -0.6878 23465TIP3 H231905 11.917 0.958 0.205 -0.7020 -1.1603 1.5914 23466TIP3 OH231906 3.124 11.728 0.144 -0.5025 0.2994 -0.3348 23466TIP3 H131907 3.135 11.768 0.057 1.5160 1.2436 0.2972 23466TIP3 H231908 3.053 11.664 0.132 -3.3506 3.3779 -1.6106 23467TIP3 OH231909 3.991 10.659 0.837 -0.2700 -0.0823 -0.4469 23467TIP3 H131910 3.995 10.588 0.901 -0.7859 -0.4224 -0.7808 23467TIP3 H231911 4.016 10.619 0.754 -0.0447 0.2502 -0.5429 23468TIP3 OH231912 11.209 10.213 1.060 0.2124 0.1336 -0.2993 23468TIP3 H131913 11.131 10.255 1.098 -0.0017 0.3888 -1.0127 23468TIP3 H231914 11.270 10.205 1.134 -1.8012 -3.4895 1.2411 23469TIP3 OH231915 2.147 3.023 8.241 -0.0387 -0.1060 -0.1196 23469TIP3 H131916 2.054 3.003 8.251 0.3073 -2.6422 -1.3097 23469TIP3 H231917 2.173 2.977 8.162 2.4921 -0.4162 0.8095 23470TIP3 OH231918 0.392 2.938 8.706 0.0263 0.0623 0.4491 23470TIP3 H131919 0.320 2.875 8.715 1.7629 -2.3066 -0.9330 23470TIP3 H231920 0.397 2.953 8.611 1.5083 -0.0665 0.4949 23471TIP3 OH231921 2.960 4.710 8.283 -0.2821 0.0965 0.4718 23471TIP3 H131922 3.020 4.781 8.305 -0.0003 -0.0652 0.2262 23471TIP3 H231923 2.965 4.702 8.188 -0.4885 -0.0991 0.4755 23472TIP3 OH231924 10.151 9.400 8.526 0.2094 0.1711 0.8901 23472TIP3 H131925 10.170 9.389 8.433 -2.1660 -1.5110 0.5042 23472TIP3 H231926 10.195 9.481 8.550 0.3052 1.0622 -1.8833 23473TIP3 OH231927 6.670 4.735 3.442 -0.3504 0.6765 -0.0731 23473TIP3 H131928 6.680 4.646 3.475 -2.8211 0.9552 1.7759 23473TIP3 H231929 6.732 4.787 3.494 0.3857 0.1869 -0.4558 23474TIP3 OH231930 11.379 10.689 10.865 -0.0874 0.2926 -0.7238 23474TIP3 H131931 11.286 10.694 10.844 -0.6206 0.3817 1.3898 23474TIP3 H231932 11.414 10.623 10.806 -1.3243 0.7958 -2.0619 23475TIP3 OH231933 11.987 3.615 2.462 -0.7560 0.5507 0.1799 23475TIP3 H131934 12.025 3.559 2.529 -0.3209 0.8496 0.1826 23475TIP3 H231935 11.996 3.704 2.496 2.1518 1.0313 -1.4907 23476TIP3 OH231936 0.320 10.976 3.233 0.3386 -0.0214 -0.2301 23476TIP3 H131937 0.307 10.905 3.170 -2.1852 -1.0687 1.2861 23476TIP3 H231938 0.414 10.978 3.248 0.7509 -1.3256 -2.2296 23477TIP3 OH231939 11.527 0.523 10.150 -0.3264 0.5469 0.7943 23477TIP3 H131940 11.497 0.611 10.175 -0.8626 0.8298 -0.7516 23477TIP3 H231941 11.604 0.538 10.096 1.0281 -0.0741 2.4674 23478TIP3 OH231942 9.666 3.240 3.515 -0.1589 -0.0653 0.1023 23478TIP3 H131943 9.650 3.149 3.542 3.2646 -1.1765 -1.1268 23478TIP3 H231944 9.589 3.263 3.464 -1.5444 -1.9461 1.2074 23479TIP3 OH231945 10.486 3.897 10.429 -0.2335 0.2350 -0.1080 23479TIP3 H131946 10.490 3.821 10.487 -0.8230 0.5670 0.3719 23479TIP3 H231947 10.506 3.861 10.342 -0.6300 -0.4921 0.0940 23480TIP3 OH231948 5.493 5.420 3.174 -0.1929 -0.3833 -0.9556 23480TIP3 H131949 5.420 5.369 3.139 -2.2558 0.3792 1.8748 23480TIP3 H231950 5.505 5.490 3.110 -1.7079 -0.7405 -1.6976 23481TIP3 OH231951 11.424 1.960 2.308 -0.1929 0.7536 -0.0615 23481TIP3 H131952 11.448 2.021 2.238 -0.4010 2.5604 1.3471 23481TIP3 H231953 11.507 1.943 2.354 -0.5795 2.8391 1.6290 23482TIP3 OH231954 11.802 10.510 8.837 -0.3386 -0.0211 1.0322 23482TIP3 H131955 11.761 10.461 8.766 -0.4279 0.1139 0.9903 23482TIP3 H231956 11.858 10.445 8.881 1.7148 0.4781 -0.6779 23483TIP3 OH231957 3.987 3.352 0.206 0.1733 0.0730 -0.2435 23483TIP3 H131958 3.927 3.419 0.237 -0.6164 -1.8378 2.7372 23483TIP3 H231959 4.015 3.305 0.285 1.3205 -2.6032 -2.0627 23484TIP3 OH231960 4.951 6.925 1.634 0.1065 -0.3994 -0.2498 23484TIP3 H131961 5.003 6.956 1.708 1.1108 -0.8889 -0.7300 23484TIP3 H231962 5.009 6.864 1.587 -0.9645 -1.1161 -0.6968 23485TIP3 OH231963 1.908 0.052 7.053 -0.5571 0.1939 -0.5658 23485TIP3 H131964 1.812 0.059 7.057 -0.6404 -0.6170 -1.0164 23485TIP3 H231965 1.926 12.126 7.056 0.1735 0.2873 -1.6042 23486TIP3 OH231966 2.735 3.464 0.114 0.2508 0.4450 -0.0933 23486TIP3 H131967 2.707 3.435 0.027 0.4082 1.5742 -0.5547 23486TIP3 H231968 2.750 3.384 0.163 0.9482 -0.2549 -1.3745 23487TIP3 OH231969 3.649 1.414 2.220 0.7058 0.4073 0.1496 23487TIP3 H131970 3.598 1.439 2.143 2.2186 -0.3570 -1.1750 23487TIP3 H231971 3.585 1.378 2.281 -0.3044 -1.3345 -1.8009 23488TIP3 OH231972 0.420 11.162 8.420 0.4089 0.0457 0.1006 23488TIP3 H131973 0.425 11.180 8.326 0.3182 -1.0434 -0.1203 23488TIP3 H231974 0.506 11.189 8.453 -0.3549 2.6998 0.1485 23489TIP3 OH231975 7.188 8.376 2.129 0.2263 -0.1549 0.1345 23489TIP3 H131976 7.251 8.305 2.120 0.1874 -0.1295 -0.3323 23489TIP3 H231977 7.115 8.337 2.178 1.3330 0.2770 2.2666 23490TIP3 OH231978 1.460 6.707 1.643 -0.0660 0.3300 0.0374 23490TIP3 H131979 1.478 6.689 1.736 -0.9697 -0.0961 0.1370 23490TIP3 H231980 1.397 6.640 1.618 0.4070 0.2531 -0.9803 23491TIP3 OH231981 3.788 3.903 3.307 -0.7037 0.0912 0.0067 23491TIP3 H131982 3.877 3.878 3.333 -1.0333 -1.9254 -0.5980 23491TIP3 H231983 3.747 3.935 3.387 0.1814 -0.1392 0.5650 23492TIP3 OH231984 8.968 5.042 3.193 0.4029 0.0774 0.9137 23492TIP3 H131985 8.964 4.999 3.108 -0.2535 -0.1066 1.0321 23492TIP3 H231986 8.991 5.132 3.173 0.6452 -0.0561 0.5742 23493TIP3 OH231987 9.997 10.535 8.740 0.2119 0.6246 -0.1556 23493TIP3 H131988 10.028 10.489 8.818 -1.6781 -0.9580 -0.2693 23493TIP3 H231989 9.969 10.621 8.773 1.2747 0.7244 0.5326 23494TIP3 OH231990 1.844 9.543 7.364 0.2777 -0.0065 -0.0671 23494TIP3 H131991 1.901 9.516 7.292 0.7561 0.1383 0.2507 23494TIP3 H231992 1.852 9.639 7.365 1.4801 -0.0924 1.1376 23495TIP3 OH231993 10.232 4.435 1.015 0.1351 0.5045 -0.3195 23495TIP3 H131994 10.154 4.417 1.067 0.4961 0.2008 0.1275 23495TIP3 H231995 10.245 4.356 0.963 -0.0543 0.6929 -0.6583 23496TIP3 OH231996 10.493 5.519 0.210 0.1578 -0.3521 0.0394 23496TIP3 H131997 10.467 5.430 0.234 -1.5833 0.7342 2.4981 23496TIP3 H231998 10.432 5.543 0.140 0.3645 -0.9051 -0.3452 23497TIP3 OH231999 8.019 9.308 10.825 -0.7662 -0.3460 -0.1946 23497TIP3 H132000 8.103 9.282 10.861 0.6578 2.8663 -0.8165 23497TIP3 H232001 8.021 9.276 10.734 -1.3461 -2.3772 0.4585 23498TIP3 OH232002 11.553 7.044 2.176 -0.1350 -0.3250 -0.0519 23498TIP3 H132003 11.594 7.075 2.257 -1.2769 -1.1899 0.9020 23498TIP3 H232004 11.576 7.109 2.111 -0.8417 1.4925 1.4235 23499TIP3 OH232005 2.671 8.267 8.161 0.3977 0.0493 -0.0603 23499TIP3 H132006 2.694 8.350 8.121 1.8711 0.4142 1.4276 23499TIP3 H232007 2.596 8.287 8.217 1.4575 0.6740 1.1802 23500TIP3 OH232008 8.457 11.874 9.507 0.4224 -0.5673 -0.5754 23500TIP3 H132009 8.399 11.822 9.451 1.2725 -1.9035 -0.2365 23500TIP3 H232010 8.489 11.813 9.573 1.1054 0.4928 0.1150 23501TIP3 OH232011 1.225 0.820 8.539 -0.0696 -0.3020 0.3126 23501TIP3 H132012 1.176 0.894 8.503 1.2044 -0.8669 -2.9192 23501TIP3 H232013 1.199 0.746 8.485 1.4496 -1.4291 1.0582 23502TIP3 OH232014 11.139 9.655 3.477 -0.5072 0.0397 -0.4613 23502TIP3 H132015 11.063 9.684 3.527 0.1659 -0.7866 1.1174 23502TIP3 H232016 11.198 9.731 3.476 0.3416 -0.4940 1.8355 23503TIP3 OH232017 5.056 12.021 9.647 0.4956 -0.4716 0.3853 23503TIP3 H132018 5.029 12.094 9.703 0.6958 0.9756 -1.3246 23503TIP3 H232019 4.975 11.974 9.629 -0.2251 1.2195 -1.0543 23504TIP3 OH232020 4.392 2.338 10.772 0.9034 0.5518 -0.5750 23504TIP3 H132021 4.350 2.370 10.852 2.0024 1.3279 -0.2933 23504TIP3 H232022 4.319 2.307 10.718 0.1099 0.3476 0.5644 23505TIP3 OH232023 4.841 8.093 3.052 -0.1053 0.2623 -0.5415 23505TIP3 H132024 4.857 8.037 3.128 -0.1399 0.2809 -0.5196 23505TIP3 H232025 4.767 8.148 3.079 -0.0949 0.2933 -0.5758 23506TIP3 OH232026 6.837 8.419 9.582 0.4174 -0.0405 -0.5577 23506TIP3 H132027 6.916 8.376 9.616 1.0821 1.4558 -0.1358 23506TIP3 H232028 6.773 8.348 9.574 2.0085 -1.4408 -1.6256 23507TIP3 OH232029 1.307 9.914 8.121 0.7665 0.1082 -0.3542 23507TIP3 H132030 1.388 9.866 8.135 0.0354 -0.9497 0.4529 23507TIP3 H232031 1.270 9.926 8.209 0.3768 1.1825 -0.6428 23508TIP3 OH232032 2.735 4.789 9.192 -0.4941 -0.2504 0.0303 23508TIP3 H132033 2.807 4.757 9.247 -0.2103 1.0180 0.4292 23508TIP3 H232034 2.741 4.736 9.113 0.1702 -0.9414 0.5224 23509TIP3 OH232035 8.396 0.026 1.260 -0.0756 -0.2193 0.1873 23509TIP3 H132036 8.305 0.056 1.269 -0.0616 -0.1656 0.1481 23509TIP3 H232037 8.441 0.099 1.218 -0.1541 -0.5049 -0.3932 23510TIP3 OH232038 2.480 0.659 9.822 0.3222 0.4114 0.0821 23510TIP3 H132039 2.548 0.707 9.776 0.9867 -0.3462 0.2520 23510TIP3 H232040 2.526 0.590 9.870 -0.5660 -0.1988 0.1057 23511TIP3 OH232041 2.897 4.975 9.818 -0.0304 -0.1765 -0.3843 23511TIP3 H132042 2.983 4.955 9.781 -0.8060 -0.3101 -2.2357 23511TIP3 H232043 2.836 4.921 9.767 -1.3481 0.9384 -0.0504 23512TIP3 OH232044 5.877 2.314 0.850 0.0361 0.1870 -0.4595 23512TIP3 H132045 5.856 2.407 0.848 -2.1376 -0.2177 0.3081 23512TIP3 H232046 5.832 2.278 0.774 0.8525 -0.2631 -0.7436 23513TIP3 OH232047 1.572 1.821 2.454 0.7595 0.2001 -0.4346 23513TIP3 H132048 1.593 1.903 2.500 1.7401 -0.3012 0.0405 23513TIP3 H232049 1.507 1.779 2.510 0.0124 0.7926 -0.8406 23514TIP3 OH232050 4.111 10.939 8.406 -0.2998 -0.7903 -0.4757 23514TIP3 H132051 4.111 10.845 8.390 -1.7611 -0.8048 -0.4620 23514TIP3 H232052 4.192 10.969 8.365 0.8890 -2.2184 0.7015 23515TIP3 OH232053 5.773 5.919 1.273 0.4984 -0.3649 -0.5706 23515TIP3 H132054 5.681 5.916 1.299 0.1530 0.4530 -1.6030 23515TIP3 H232055 5.822 5.902 1.353 -0.5580 -1.9714 -0.2228 23516TIP3 OH232056 10.303 10.617 10.667 -0.2238 -0.8125 0.1293 23516TIP3 H132057 10.261 10.652 10.588 -1.5170 3.8735 2.4925 23516TIP3 H232058 10.394 10.643 10.659 -0.1444 -1.2071 -0.2486 23517TIP3 OH232059 11.661 11.602 7.650 0.1558 -0.1335 -0.0199 23517TIP3 H132060 11.726 11.533 7.642 0.3722 0.0590 0.0973 23517TIP3 H232061 11.625 11.612 7.561 2.5266 1.9559 -0.8498 23518TIP3 OH232062 8.758 1.467 0.804 0.3298 0.5126 0.1702 23518TIP3 H132063 8.780 1.537 0.743 1.0303 0.8909 0.8365 23518TIP3 H232064 8.790 1.387 0.763 -1.2798 0.4341 -1.0206 23519TIP3 OH232065 1.993 9.007 2.542 0.0485 -0.4250 0.2919 23519TIP3 H132066 1.970 9.056 2.463 2.6169 -3.9699 -3.0551 23519TIP3 H232067 2.056 9.062 2.587 0.8172 0.5425 -1.8248 23520TIP3 OH232068 11.039 9.947 8.633 -0.7696 0.2759 -0.3726 23520TIP3 H132069 11.059 9.930 8.725 -1.0961 -0.9829 -0.5232 23520TIP3 H232070 11.123 9.968 8.593 -0.6425 0.9647 0.2225 23521TIP3 OH232071 1.374 4.056 10.069 0.0532 0.4155 0.3473 23521TIP3 H132072 1.379 4.023 9.980 0.4058 0.3695 0.3843 23521TIP3 H232073 1.374 4.152 10.059 2.4876 0.4658 0.4064 23522TIP3 OH232074 3.011 4.718 1.944 0.3827 0.1181 -0.1916 23522TIP3 H132075 2.928 4.690 1.907 -0.2192 -0.5554 1.5506 23522TIP3 H232076 2.989 4.752 2.031 1.8573 0.4512 0.0921 23523TIP3 OH232077 1.983 2.411 8.118 -0.2556 0.3330 0.7174 23523TIP3 H132078 1.987 2.500 8.153 2.2529 0.5015 0.2047 23523TIP3 H232079 1.984 2.355 8.195 -0.6891 0.7332 1.0179 23524TIP3 OH232080 2.166 9.908 6.850 0.3719 -0.4164 -0.2480 23524TIP3 H132081 2.235 9.864 6.900 -1.2079 -1.0351 1.4948 23524TIP3 H232082 2.088 9.855 6.864 -0.3059 -0.3273 -3.0304 23525TIP3 OH232083 5.987 8.871 8.006 0.4250 0.3648 0.2052 23525TIP3 H132084 6.038 8.891 7.927 1.8449 -0.9310 0.7284 23525TIP3 H232085 6.047 8.892 8.078 -1.6595 3.8085 1.1202 23526TIP3 OH232086 6.696 9.569 0.888 -0.0972 -0.0312 0.0292 23526TIP3 H132087 6.620 9.512 0.892 -0.0206 -0.0537 1.8587 23526TIP3 H232088 6.660 9.656 0.868 -0.7392 0.1382 1.7853 23527TIP3 OH232089 8.884 2.715 2.484 -0.5866 0.3757 -0.6674 23527TIP3 H132090 8.894 2.622 2.506 1.6894 1.1817 2.4447 23527TIP3 H232091 8.790 2.730 2.487 -0.8728 -1.3223 1.5786 23528TIP3 OH232092 10.609 3.437 9.027 -0.0665 0.1930 0.1849 23528TIP3 H132093 10.536 3.440 8.966 -0.2913 0.9593 0.4815 23528TIP3 H232094 10.676 3.492 8.987 0.5275 -0.8595 -0.2998 23529TIP3 OH232095 0.046 6.989 8.817 0.5791 -0.3247 -0.1711 23529TIP3 H132096 0.101 6.916 8.787 1.2086 -0.3715 1.0332 23529TIP3 H232097 12.124 6.959 8.803 0.8440 -1.0013 -0.4524 23530TIP3 OH232098 4.491 11.316 3.411 0.1171 0.1518 -0.1228 23530TIP3 H132099 4.493 11.376 3.485 -2.2800 0.3503 -0.1363 23530TIP3 H232100 4.571 11.335 3.362 1.8124 -0.0603 2.4147 23531TIP3 OH232101 1.827 4.543 9.820 -0.0043 0.0753 -0.2247 23531TIP3 H132102 1.831 4.538 9.916 0.5812 -2.1095 -0.3014 23531TIP3 H232103 1.737 4.518 9.798 1.2069 -5.3989 -0.3194 23532TIP3 OH232104 8.725 6.040 0.357 -0.1764 0.1940 -0.3897 23532TIP3 H132105 8.731 6.027 0.262 1.6567 -0.6439 -0.2005 23532TIP3 H232106 8.816 6.042 0.387 -0.7118 -1.1588 1.5465 23533TIP3 OH232107 2.859 8.369 0.233 0.0776 0.1545 0.1693 23533TIP3 H132108 2.898 8.450 0.265 0.8037 0.1082 -0.5938 23533TIP3 H232109 2.784 8.355 0.291 -0.0161 1.3284 0.3577 23534TIP3 OH232110 8.516 5.241 9.748 0.2835 0.8341 -0.4352 23534TIP3 H132111 8.462 5.319 9.734 -1.9893 -0.9327 -2.4353 23534TIP3 H232112 8.517 5.198 9.662 0.9159 -1.6289 0.7328 23535TIP3 OH232113 8.780 11.949 4.052 0.4185 0.2818 0.0661 23535TIP3 H132114 8.708 12.003 4.085 -0.0394 -0.2124 -0.1102 23535TIP3 H232115 8.738 11.872 4.015 0.9800 0.3905 -0.8425 23536TIP3 OH232116 1.262 3.258 0.959 0.0879 -0.2260 0.2443 23536TIP3 H132117 1.175 3.228 0.933 0.1092 0.1853 -0.3136 23536TIP3 H232118 1.254 3.276 1.053 -0.7214 0.8201 -0.0152 23537TIP3 OH232119 1.026 7.909 10.481 0.2133 -0.2059 -0.0947 23537TIP3 H132120 1.068 7.963 10.548 0.0215 -0.3283 0.1275 23537TIP3 H232121 0.963 7.967 10.438 0.4596 -0.0807 -0.2843 23538TIP3 OH232122 8.893 8.754 8.655 -0.1796 0.1030 0.3556 23538TIP3 H132123 8.800 8.773 8.643 -0.8970 -2.9123 0.2408 23538TIP3 H232124 8.935 8.840 8.659 -2.6800 1.5763 -1.6982 23539TIP3 OH232125 3.895 11.795 9.719 -0.0349 -0.4436 -0.3365 23539TIP3 H132126 3.827 11.807 9.653 0.1018 1.6552 -0.1546 23539TIP3 H232127 3.864 11.844 9.795 1.9308 1.1701 -0.4775 23540TIP3 OH232128 6.865 4.262 10.406 0.2461 -0.2913 -0.0226 23540TIP3 H132129 6.804 4.188 10.408 0.7248 -0.7931 -1.9844 23540TIP3 H232130 6.926 4.245 10.477 -0.7485 -0.7691 0.7511 23541TIP3 OH232131 11.947 4.247 1.697 -0.0069 0.0720 0.2423 23541TIP3 H132132 11.890 4.310 1.652 -2.9271 -1.9252 0.9061 23541TIP3 H232133 11.974 4.187 1.628 2.6442 1.7822 -0.3569 23542TIP3 OH232134 4.442 10.766 7.526 -0.4751 0.3019 0.5550 23542TIP3 H132135 4.449 10.844 7.471 -0.4687 0.3623 0.6421 23542TIP3 H232136 4.422 10.696 7.464 -0.3326 0.3456 0.4581 23543TIP3 OH232137 8.860 5.547 2.987 -0.2970 0.4543 -0.0378 23543TIP3 H132138 8.789 5.514 2.933 0.4562 0.1368 -0.8623 23543TIP3 H232139 8.838 5.519 3.076 -1.6261 1.1105 -0.1346 23544TIP3 OH232140 11.604 6.842 10.432 0.1613 0.3866 -0.0134 23544TIP3 H132141 11.618 6.907 10.363 -1.4210 0.7665 -0.0280 23544TIP3 H232142 11.511 6.819 10.423 0.1182 -0.1116 1.5138 23545TIP3 OH232143 6.200 1.490 2.060 0.0376 0.1415 -0.9603 23545TIP3 H132144 6.175 1.432 1.987 0.8976 -0.0563 -1.1057 23545TIP3 H232145 6.254 1.557 2.019 -1.1141 1.1803 -0.8223 23546TIP3 OH232146 0.392 10.563 11.034 -0.8139 -0.3131 0.5422 23546TIP3 H132147 0.455 10.614 10.982 -0.3434 -0.6016 0.8228 23546TIP3 H232148 0.390 10.607 0.051 -0.6844 -0.5454 0.6642 23547TIP3 OH232149 1.428 7.009 2.037 -0.0787 -0.1067 -0.4217 23547TIP3 H132150 1.366 7.038 1.970 1.4359 2.2148 -0.9449 23547TIP3 H232151 1.417 7.072 2.108 1.0917 -0.1518 -0.1800 23548TIP3 OH232152 6.016 7.345 8.211 -0.0318 0.3597 -0.0199 23548TIP3 H132153 6.021 7.431 8.171 -1.9574 1.1614 1.2921 23548TIP3 H232154 6.052 7.357 8.299 -0.1436 -0.2104 0.1089 23549TIP3 OH232155 10.174 3.840 0.843 0.0163 -0.1095 0.4782 23549TIP3 H132156 10.131 3.756 0.858 -3.8076 1.7055 1.0180 23549TIP3 H232157 10.128 3.901 0.901 0.7942 2.8228 -1.7257 23550TIP3 OH232158 8.206 10.437 3.761 0.8114 0.8020 0.4098 23550TIP3 H132159 8.123 10.407 3.724 0.0221 2.4133 0.7839 23550TIP3 H232160 8.272 10.403 3.702 -0.0860 -0.7207 0.2329 23551TIP3 OH232161 11.694 5.812 9.976 -0.3806 0.5359 -0.3903 23551TIP3 H132162 11.787 5.815 9.997 0.0486 3.3428 -2.1703 23551TIP3 H232163 11.649 5.828 10.059 0.7115 -0.2132 0.3681 23552TIP3 OH232164 0.356 3.642 7.433 -0.4300 0.3549 -0.0087 23552TIP3 H132165 0.342 3.566 7.489 0.8695 0.9029 1.0962 23552TIP3 H232166 0.270 3.683 7.427 -0.9245 -0.6195 0.2213 23553TIP3 OH232167 8.856 6.204 1.204 -0.1538 0.2650 -0.4609 23553TIP3 H132168 8.883 6.296 1.208 0.4758 0.0484 0.8491 23553TIP3 H232169 8.772 6.202 1.251 0.4302 -0.0075 0.6071 23554TIP3 OH232170 9.530 10.412 10.541 0.0521 -0.5585 0.6564 23554TIP3 H132171 9.553 10.490 10.490 -0.2820 -1.1208 -0.3791 23554TIP3 H232172 9.454 10.439 10.592 -2.4413 -1.1745 -2.4027 23555TIP3 OH232173 8.991 9.194 2.023 -0.1402 -0.2843 -0.4966 23555TIP3 H132174 9.075 9.208 1.978 0.2983 0.6394 0.5613 23555TIP3 H232175 8.997 9.105 2.058 1.1746 0.3822 1.0961 23556TIP3 OH232176 2.218 8.934 7.929 -0.2895 0.5127 0.2881 23556TIP3 H132177 2.159 8.951 8.002 -0.1224 0.8154 0.3572 23556TIP3 H232178 2.233 9.021 7.891 -0.3583 0.3604 -0.0899 23557TIP3 OH232179 8.924 10.391 3.835 -0.6109 0.6820 0.2493 23557TIP3 H132180 8.835 10.402 3.801 -0.5948 1.7428 0.5234 23557TIP3 H232181 8.937 10.296 3.839 -0.5822 0.4655 -2.7949 23558TIP3 OH232182 6.622 4.283 10.897 -0.2501 -0.0788 -0.0311 23558TIP3 H132183 6.631 4.372 10.863 1.6671 0.0017 0.5847 23558TIP3 H232184 6.694 4.273 10.958 0.2081 -2.4026 -0.8461 23559TIP3 OH232185 1.157 7.467 10.757 0.6337 -0.2527 -0.1146 23559TIP3 H132186 1.163 7.510 10.842 0.2743 0.2129 -0.3206 23559TIP3 H232187 1.182 7.376 10.774 3.0631 0.3738 0.0445 23560TIP3 OH232188 4.066 6.712 0.762 0.4479 -0.0017 -0.0976 23560TIP3 H132189 4.151 6.671 0.746 0.6205 0.1505 0.4207 23560TIP3 H232190 4.042 6.685 0.850 -1.1339 -1.9530 -1.0477 23561TIP3 OH232191 0.482 7.841 10.679 -0.6932 0.3846 -0.0758 23561TIP3 H132192 0.483 7.828 10.584 2.3776 0.2973 -0.1290 23561TIP3 H232193 0.436 7.764 10.713 -1.8947 0.4529 -1.4818 23562TIP3 OH232194 4.153 3.172 1.872 -0.6235 -0.2600 -0.0700 23562TIP3 H132195 4.204 3.189 1.951 -0.3904 -1.8176 0.1598 23562TIP3 H232196 4.164 3.250 1.819 0.2004 0.3280 0.9252 23563TIP3 OH232197 9.889 1.251 3.202 -0.3447 0.2203 -0.4697 23563TIP3 H132198 9.868 1.207 3.120 0.8193 -1.1819 -0.0564 23563TIP3 H232199 9.979 1.224 3.222 -0.4980 0.7598 1.1185 23564TIP3 OH232200 8.783 6.765 1.936 0.0847 -0.8348 0.0708 23564TIP3 H132201 8.810 6.683 1.978 0.0680 -1.3196 -0.8543 23564TIP3 H232202 8.786 6.829 2.007 1.8522 -1.2448 0.4268 23565TIP3 OH232203 5.662 5.745 9.374 0.0673 0.1898 -0.0855 23565TIP3 H132204 5.727 5.792 9.425 1.3135 0.2546 -1.6592 23565TIP3 H232205 5.692 5.753 9.283 -2.1191 0.1962 -0.8698 23566TIP3 OH232206 10.921 0.946 1.046 0.1456 -0.0243 -0.1369 23566TIP3 H132207 11.005 0.976 1.080 0.1807 -0.5876 0.3040 23566TIP3 H232208 10.868 0.931 1.125 0.0333 -0.8020 -0.3510 23567TIP3 OH232209 3.545 1.632 2.971 0.2652 -0.3364 0.2208 23567TIP3 H132210 3.549 1.645 2.876 -0.9004 0.4694 0.2509 23567TIP3 H232211 3.632 1.600 2.995 0.4609 -0.9349 -1.1667 23568TIP3 OH232212 2.010 2.817 7.246 -0.1890 0.0873 0.2518 23568TIP3 H132213 2.030 2.793 7.155 -0.1696 -2.7916 0.8940 23568TIP3 H232214 1.927 2.864 7.241 -0.4737 -0.4971 -1.2352 23569TIP3 OH232215 9.598 9.870 7.965 0.1872 -0.4760 0.1032 23569TIP3 H132216 9.605 9.945 8.023 0.5639 -0.7038 0.3530 23569TIP3 H232217 9.531 9.895 7.901 0.5776 0.2211 -0.0445 23570TIP3 OH232218 7.549 12.109 10.906 -0.7887 0.4151 -0.2696 23570TIP3 H132219 7.631 12.087 10.952 -0.8650 2.5573 1.0114 23570TIP3 H232220 7.480 12.071 10.961 -0.7966 1.4845 0.4750 23571TIP3 OH232221 10.362 8.541 8.082 -0.2512 0.3656 -0.5468 23571TIP3 H132222 10.448 8.502 8.069 0.8875 2.4581 0.1587 23571TIP3 H232223 10.312 8.474 8.128 1.2820 -0.5986 -0.2065 23572TIP3 OH232224 8.510 1.083 4.283 0.6710 -0.3184 0.4441 23572TIP3 H132225 8.492 1.031 4.362 -2.7769 -0.0212 0.0114 23572TIP3 H232226 8.486 1.025 4.210 -0.7076 0.9190 -0.1413 23573TIP3 OH232227 5.678 2.062 0.356 -0.1456 -0.1233 -0.0346 23573TIP3 H132228 5.588 2.041 0.380 0.0761 0.4667 1.4509 23573TIP3 H232229 5.697 2.008 0.279 -0.9370 -2.1564 1.1342 23574TIP3 OH232230 6.081 6.362 9.626 -0.4945 0.2931 -0.5119 23574TIP3 H132231 6.103 6.453 9.605 -0.7067 0.3848 -0.3299 23574TIP3 H232232 5.986 6.362 9.635 -0.5711 -0.0945 -1.2465 23575TIP3 OH232233 5.813 2.764 9.567 -0.2886 0.4455 0.2241 23575TIP3 H132234 5.906 2.752 9.587 -0.7633 -4.4691 0.6482 23575TIP3 H232235 5.804 2.737 9.476 -1.4472 -0.0600 0.4790 23576TIP3 OH232236 11.263 7.585 3.609 0.0704 -0.0243 0.1596 23576TIP3 H132237 11.213 7.554 3.533 0.3852 0.3531 -0.2050 23576TIP3 H232238 11.338 7.526 3.613 1.3516 1.4035 -1.3002 23577TIP3 OH232239 3.739 2.367 10.893 0.3074 0.3837 -0.4520 23577TIP3 H132240 3.689 2.304 10.944 0.0404 1.4126 0.5913 23577TIP3 H232241 3.707 2.453 10.922 1.8123 1.0384 -0.6545 23578TIP3 OH232242 9.109 10.660 8.488 0.1399 0.8893 0.0605 23578TIP3 H132243 9.161 10.617 8.557 1.3520 2.2187 0.0246 23578TIP3 H232244 9.142 10.623 8.407 -0.6028 0.0403 0.1364 23579TIP3 OH232245 7.911 2.362 1.447 0.2840 0.1676 -0.1398 23579TIP3 H132246 7.822 2.384 1.476 -0.3233 -1.3012 -0.8304 23579TIP3 H232247 7.935 2.285 1.498 0.6963 -0.1403 -0.7833 23580TIP3 OH232248 1.815 1.899 1.548 -0.1729 0.1648 -0.5933 23580TIP3 H132249 1.756 1.966 1.583 -0.9201 0.0726 -1.6614 23580TIP3 H232250 1.770 1.864 1.472 1.1632 -0.0519 -1.3151 23581TIP3 OH232251 10.022 10.016 0.941 -0.0334 -0.3348 -0.1943 23581TIP3 H132252 9.954 9.949 0.933 -1.2533 0.7857 0.3303 23581TIP3 H232253 10.025 10.058 0.855 0.3891 -0.7341 -0.3784 23582TIP3 OH232254 6.644 2.719 10.270 -0.4871 -0.3768 0.1870 23582TIP3 H132255 6.652 2.797 10.215 -0.1075 -1.4029 -1.3099 23582TIP3 H232256 6.550 2.703 10.276 -0.5273 -0.6185 -0.7830 23583TIP3 OH232257 3.127 9.792 2.088 -0.5329 0.5589 -0.3028 23583TIP3 H132258 3.087 9.865 2.136 -0.3126 0.3215 0.2410 23583TIP3 H232259 3.137 9.826 1.999 0.7746 1.6807 0.2356 23584TIP3 OH232260 4.744 6.616 9.337 -0.4201 -0.2100 0.6123 23584TIP3 H132261 4.729 6.701 9.379 -2.0362 -0.6056 0.8814 23584TIP3 H232262 4.659 6.573 9.338 0.0005 -1.1713 -1.0343 23585TIP3 OH232263 10.894 8.296 9.568 0.1143 -0.3628 -0.1860 23585TIP3 H132264 10.919 8.312 9.659 2.5171 -0.5987 -0.7608 23585TIP3 H232265 10.836 8.370 9.546 -0.7848 -0.4872 1.5900 23586TIP3 OH232266 3.241 6.728 8.198 -0.2382 -0.3674 0.0690 23586TIP3 H132267 3.229 6.710 8.105 -0.0896 2.3738 -0.5633 23586TIP3 H232268 3.176 6.796 8.219 1.6945 1.2916 1.1324 23587TIP3 OH232269 10.453 0.083 7.192 -0.4538 -0.5349 -0.0390 23587TIP3 H132270 10.419 0.030 7.119 1.0846 -1.1438 -0.3595 23587TIP3 H232271 10.511 0.023 7.239 -0.7285 0.1238 1.1750 23588TIP3 OH232272 6.610 1.243 9.175 -0.3310 0.1245 0.4004 23588TIP3 H132273 6.669 1.310 9.208 -0.1446 0.2823 -0.2372 23588TIP3 H232274 6.542 1.235 9.242 0.0971 0.3586 0.8624 23589TIP3 OH232275 3.173 7.534 10.015 0.8781 0.3823 0.2687 23589TIP3 H132276 3.111 7.466 9.987 -1.3476 2.1663 0.6532 23589TIP3 H232277 3.246 7.526 9.953 -0.1667 -1.1223 -0.8436 23590TIP3 OH232278 9.416 10.230 1.436 0.4551 -0.1745 -0.3085 23590TIP3 H132279 9.471 10.187 1.371 -0.0558 -0.0044 -0.8593 23590TIP3 H232280 9.344 10.169 1.451 2.1427 -1.7176 2.4977 23591TIP3 OH232281 5.328 10.235 9.558 0.3540 0.1062 0.2919 23591TIP3 H132282 5.389 10.164 9.580 -0.3376 -0.3362 0.8355 23591TIP3 H232283 5.273 10.198 9.490 1.2565 0.8175 -0.8494 23592TIP3 OH232284 8.593 10.266 7.030 0.1111 0.3327 -0.0781 23592TIP3 H132285 8.648 10.335 6.994 0.6570 -0.2236 -0.3276 23592TIP3 H232286 8.562 10.301 7.114 1.2849 0.4409 0.3281 23593TIP3 OH232287 1.256 5.692 1.248 0.5556 -0.4468 -0.6357 23593TIP3 H132288 1.175 5.644 1.268 0.8024 -1.0025 -0.9360 23593TIP3 H232289 1.322 5.651 1.304 0.6995 -0.2138 -0.6343 23594TIP3 OH232290 5.741 8.472 1.343 0.1313 -0.1060 0.0602 23594TIP3 H132291 5.745 8.379 1.319 1.1914 -0.0976 0.1532 23594TIP3 H232292 5.691 8.473 1.424 -1.2711 -0.4082 -0.7658 23595TIP3 OH232293 9.085 1.225 1.243 0.1656 -0.1224 -0.0978 23595TIP3 H132294 9.015 1.160 1.230 1.7705 -1.6164 -1.9797 23595TIP3 H232295 9.097 1.228 1.338 -1.3259 -1.0638 0.1663 23596TIP3 OH232296 7.375 11.974 0.802 -1.1744 0.0869 -0.0299 23596TIP3 H132297 7.371 12.035 0.875 1.3427 -0.5103 0.7111 23596TIP3 H232298 7.306 11.911 0.819 1.4071 -2.1158 3.9422 23597TIP3 OH232299 1.312 10.339 3.670 0.8463 0.2947 0.6247 23597TIP3 H132300 1.298 10.433 3.677 1.6058 0.4836 -0.2384 23597TIP3 H232301 1.233 10.306 3.627 0.1386 0.3824 1.8178 23598TIP3 OH232302 6.327 7.290 11.033 0.0117 0.2226 0.0255 23598TIP3 H132303 6.247 7.256 0.007 0.1006 -1.3629 -1.0116 23598TIP3 H232304 6.359 7.217 10.980 2.3137 0.7303 0.6212 23599TIP3 OH232305 1.292 1.294 2.129 -0.7740 0.0858 0.2443 23599TIP3 H132306 1.258 1.384 2.133 -2.2945 -0.4978 0.9772 23599TIP3 H232307 1.294 1.265 2.220 -0.4875 -0.7083 -0.0092 23600TIP3 OH232308 9.597 4.572 0.059 0.1177 -0.5709 0.3311 23600TIP3 H132309 9.536 4.541 11.059 -0.1718 0.3715 0.1393 23600TIP3 H232310 9.622 4.493 0.107 -1.6870 -0.9318 0.7610 23601TIP3 OH232311 5.444 10.184 9.886 -0.2305 0.4125 -0.1993 23601TIP3 H132312 5.457 10.216 9.797 0.5512 -1.1738 -0.6890 23601TIP3 H232313 5.530 10.150 9.912 -0.9202 -0.9254 0.4086 23602TIP3 OH232314 11.312 0.201 0.411 -0.0432 -0.2423 0.5328 23602TIP3 H132315 11.361 0.261 0.467 0.2189 -1.6632 1.8673 23602TIP3 H232316 11.377 0.166 0.349 0.4922 -1.4932 1.7652 23603TIP3 OH232317 7.277 10.290 8.797 -0.0715 0.1937 -0.1746 23603TIP3 H132318 7.362 10.295 8.754 -0.0432 0.2987 -0.1054 23603TIP3 H232319 7.258 10.196 8.801 0.4985 0.1063 0.7094 23604TIP3 OH232320 4.606 1.645 3.615 -0.2292 -0.0462 -0.4032 23604TIP3 H132321 4.698 1.650 3.641 -0.2500 -0.6057 -0.2025 23604TIP3 H232322 4.602 1.569 3.557 -0.0356 1.6297 -2.7499 23605TIP3 OH232323 6.375 1.093 7.834 -0.5060 1.2336 0.4842 23605TIP3 H132324 6.462 1.127 7.855 0.4625 -0.8696 0.1905 23605TIP3 H232325 6.388 1.044 7.753 -2.0663 1.1636 0.2466 23606TIP3 OH232326 8.942 3.791 4.579 -0.1309 -0.4103 0.2639 23606TIP3 H132327 8.869 3.766 4.522 -0.2537 0.3257 0.0914 23606TIP3 H232328 8.928 3.739 4.659 0.1713 -1.6263 -0.4371 23607TIP3 OH232329 11.098 5.553 10.988 -0.5089 0.0532 0.2458 23607TIP3 H132330 11.157 5.508 10.928 -0.6794 -0.3320 0.3611 23607TIP3 H232331 11.087 5.640 10.951 -0.1589 0.0063 0.0280 23608TIP3 OH232332 5.750 11.997 3.438 0.0005 0.6889 -0.5800 23608TIP3 H132333 5.815 12.044 3.491 1.5990 -0.1190 -1.7231 23608TIP3 H232334 5.772 11.905 3.451 -1.5247 0.3457 -0.2899 23609TIP3 OH232335 10.728 2.520 10.678 -0.4403 -0.3418 -0.2547 23609TIP3 H132336 10.667 2.460 10.636 0.7422 -1.2456 -0.7616 23609TIP3 H232337 10.699 2.526 10.769 -0.4109 -1.9324 -0.1242 23610TIP3 OH232338 5.071 7.764 8.241 0.7295 -0.4160 0.1803 23610TIP3 H132339 5.083 7.836 8.302 0.0171 0.6247 -0.8584 23610TIP3 H232340 4.979 7.771 8.213 1.1312 -0.6015 -1.2846 23611TIP3 OH232341 9.246 9.221 1.926 -0.0844 -0.5944 0.1162 23611TIP3 H132342 9.294 9.149 1.968 -0.2510 -0.5509 0.3843 23611TIP3 H232343 9.296 9.240 1.847 -0.2687 -1.2862 -0.1807 23612TIP3 OH232344 1.784 1.340 10.181 0.2330 0.3305 -0.2974 23612TIP3 H132345 1.837 1.376 10.110 0.6279 1.6668 0.6482 23612TIP3 H232346 1.714 1.292 10.137 1.0902 0.2097 -1.5743 23613TIP3 OH232347 9.213 9.579 8.138 0.1083 0.0485 0.1513 23613TIP3 H132348 9.284 9.515 8.144 0.0378 0.0592 1.3682 23613TIP3 H232349 9.174 9.579 8.225 -1.6026 -0.1827 -0.5736 23614TIP3 OH232350 0.825 0.722 10.895 -0.1559 0.2575 0.0697 23614TIP3 H132351 0.921 0.715 10.894 -0.1537 0.0840 -1.8004 23614TIP3 H232352 0.805 0.762 10.979 1.4466 -1.1708 1.1988 23615TIP3 OH232353 7.336 11.555 1.221 0.2737 -0.7097 -0.9580 23615TIP3 H132354 7.293 11.619 1.165 -0.0660 -0.9681 -0.9977 23615TIP3 H232355 7.267 11.492 1.244 0.6612 -1.2193 -1.1558 23616TIP3 OH232356 0.176 12.114 0.711 -0.6212 -0.2804 0.0414 23616TIP3 H132357 0.131 12.035 0.741 -0.0868 0.2089 2.2948 23616TIP3 H232358 0.158 0.011 0.779 1.4259 0.6578 -0.2498 23617TIP3 OH232359 11.734 5.446 0.586 -0.1727 -0.0446 -0.0239 23617TIP3 H132360 11.729 5.408 0.674 2.3863 0.3099 0.3490 23617TIP3 H232361 11.659 5.408 0.540 -0.9750 -1.0743 1.9798 23618TIP3 OH232362 8.378 7.522 9.387 0.0808 -0.0050 0.0466 23618TIP3 H132363 8.371 7.427 9.391 -1.2950 0.0522 -0.5918 23618TIP3 H232364 8.439 7.544 9.457 0.4207 -1.3519 0.2030 23619TIP3 OH232365 5.954 1.500 0.360 -0.7002 0.2294 0.0305 23619TIP3 H132366 6.000 1.551 0.427 0.1471 1.1903 -1.2312 23619TIP3 H232367 6.023 1.448 0.318 -1.2339 -0.4336 -0.0369 23620TIP3 OH232368 5.548 8.360 7.170 0.6608 0.4001 -0.2107 23620TIP3 H132369 5.527 8.381 7.080 1.6029 -0.3526 -0.6309 23620TIP3 H232370 5.545 8.264 7.174 -2.3220 0.4393 1.3224 23621TIP3 OH232371 12.084 2.273 9.233 0.1813 -0.1267 -0.2608 23621TIP3 H132372 12.159 2.301 9.180 -1.2144 -1.1667 -2.9867 23621TIP3 H232373 12.103 2.306 9.320 2.5899 1.8490 -1.4029 23622TIP3 OH232374 5.939 2.380 9.632 -0.4288 -0.2408 0.2241 23622TIP3 H132375 6.000 2.450 9.656 -1.2631 0.4546 0.3563 23622TIP3 H232376 5.885 2.368 9.710 -1.8561 0.6478 -0.5885 23623TIP3 OH232377 4.916 0.411 4.127 -0.4850 -0.5975 0.3448 23623TIP3 H132378 4.830 0.443 4.100 -0.7924 -1.9871 -0.4087 23623TIP3 H232379 4.901 0.320 4.153 1.0102 -1.3877 -1.3605 23624TIP3 OH232380 10.912 0.900 9.551 -0.3068 0.3197 -0.3168 23624TIP3 H132381 10.833 0.848 9.569 -0.3226 1.6107 4.9772 23624TIP3 H232382 10.878 0.988 9.532 -0.1639 0.4566 0.0622 23625TIP3 OH232383 6.030 3.621 9.137 0.3076 -0.1474 -0.0304 23625TIP3 H132384 5.953 3.607 9.083 -0.2487 0.5181 0.5828 23625TIP3 H232385 6.020 3.559 9.209 1.2046 -1.2575 -0.8203 23626TIP3 OH232386 5.935 4.969 7.694 -0.1224 0.1752 0.1105 23626TIP3 H132387 5.889 5.043 7.654 2.3359 0.4954 -2.4565 23626TIP3 H232388 5.955 4.911 7.621 5.0920 1.0321 0.4522 23627TIP3 OH232389 8.579 3.433 9.200 0.7221 0.1113 0.4931 23627TIP3 H132390 8.501 3.390 9.235 0.8936 0.5947 1.5330 23627TIP3 H232391 8.561 3.445 9.107 -0.5231 0.3748 0.7531 23628TIP3 OH232392 3.132 5.557 1.845 -0.1936 0.8446 -0.2271 23628TIP3 H132393 3.040 5.549 1.873 -0.1821 1.0659 -0.1178 23628TIP3 H232394 3.179 5.492 1.897 -0.2794 0.7730 -0.2385 23629TIP3 OH232395 1.309 5.662 0.486 -0.1663 -0.0954 0.1813 23629TIP3 H132396 1.385 5.693 0.536 0.7291 -1.5073 -0.2243 23629TIP3 H232397 1.265 5.741 0.456 1.4945 0.7651 -0.0710 23630TIP3 OH232398 0.599 1.982 8.058 -0.3633 -0.2622 0.2141 23630TIP3 H132399 0.603 1.967 7.964 -1.3697 -1.8299 0.3856 23630TIP3 H232400 0.656 2.058 8.073 -0.8783 0.5628 -1.7427 23631TIP3 OH232401 1.826 6.827 2.936 0.0588 0.2473 -0.0185 23631TIP3 H132402 1.784 6.865 2.859 -1.4634 0.6868 0.9878 23631TIP3 H232403 1.849 6.738 2.909 1.9139 1.1627 -1.7760 23632TIP3 OH232404 7.854 10.569 9.775 -0.0378 -0.3105 -0.1143 23632TIP3 H132405 7.915 10.537 9.841 -0.1451 1.8316 1.1084 23632TIP3 H232406 7.909 10.617 9.713 -0.2231 -0.1855 -0.1833 23633TIP3 OH232407 11.796 5.305 1.077 0.1817 0.9239 0.5058 23633TIP3 H132408 11.763 5.394 1.094 -0.6892 0.8100 -0.5075 23633TIP3 H232409 11.883 5.319 1.039 -0.7525 1.4539 -1.5299 23634TIP3 OH232410 5.639 1.929 10.043 0.5273 0.2029 -0.2874 23634TIP3 H132411 5.692 1.939 10.122 -0.4165 -0.8553 0.5203 23634TIP3 H232412 5.604 2.017 10.026 1.4868 0.6379 -0.1009 23635TIP3 OH232413 0.790 0.850 10.404 0.6057 0.0823 -0.2861 23635TIP3 H132414 0.818 0.884 10.489 1.4390 -1.3291 0.0373 23635TIP3 H232415 0.821 0.759 10.403 -1.2660 -0.6057 -1.2041 23636TIP3 OH232416 2.149 3.757 9.714 0.1922 -0.2876 0.2365 23636TIP3 H132417 2.240 3.788 9.717 0.2633 -0.5248 0.5230 23636TIP3 H232418 2.129 3.733 9.805 0.1443 -1.1053 0.0184 23637TIP3 OH232419 4.546 9.771 10.391 -0.2723 -0.1121 -0.4343 23637TIP3 H132420 4.550 9.864 10.368 0.9362 -0.5792 -2.2449 23637TIP3 H232421 4.636 9.747 10.409 -0.8489 -0.3683 2.7506 23638TIP3 OH232422 1.298 2.568 9.536 0.0305 -0.0175 -0.0705 23638TIP3 H132423 1.308 2.610 9.621 -0.4671 -0.4820 0.2249 23638TIP3 H232424 1.346 2.486 9.543 -0.8409 -0.5232 0.1090 23639TIP3 OH232425 8.395 1.105 0.488 -0.0195 -0.1335 0.0521 23639TIP3 H132426 8.484 1.091 0.456 0.0643 1.3508 -0.4165 23639TIP3 H232427 8.396 1.193 0.525 -1.0123 -0.5270 1.0920 23640TIP3 OH232428 12.146 6.030 10.505 0.4058 0.9920 -0.0300 23640TIP3 H132429 12.159 6.105 10.446 1.6312 0.1146 -0.9164 23640TIP3 H232430 12.155 5.953 10.449 -2.2917 0.1284 0.5673 23641TIP3 OH232431 11.766 4.630 8.776 -0.5691 -0.4847 -0.2610 23641TIP3 H132432 11.814 4.708 8.806 -0.2230 -1.0022 0.5523 23641TIP3 H232433 11.680 4.639 8.816 0.0507 -1.4309 1.3746 23642TIP3 OH232434 0.222 7.154 6.583 -0.4664 0.7127 -0.2713 23642TIP3 H132435 0.138 7.174 6.541 0.0262 -0.9308 -2.2606 23642TIP3 H232436 0.272 7.109 6.514 1.3984 0.1260 1.3795 23643TIP3 OH232437 3.922 9.610 8.295 0.2289 0.1126 0.0455 23643TIP3 H132438 3.898 9.527 8.337 -0.5002 0.2639 -0.0624 23643TIP3 H232439 3.889 9.602 8.205 0.0589 0.5618 0.0650 23644TIP3 OH232440 3.498 9.420 10.400 -0.2643 0.3133 -0.5204 23644TIP3 H132441 3.580 9.370 10.401 -1.0046 -0.9531 0.9714 23644TIP3 H232442 3.521 9.502 10.356 1.6898 -0.2046 -0.5710 23645TIP3 OH232443 10.664 2.094 2.841 -0.2385 0.0337 -0.6162 23645TIP3 H132444 10.704 2.127 2.761 -0.5732 -0.5836 -1.0430 23645TIP3 H232445 10.616 2.016 2.814 -0.3602 -0.1805 0.1832 23646TIP3 OH232446 1.566 10.336 2.451 0.0476 -0.2648 -0.6221 23646TIP3 H132447 1.645 10.383 2.478 0.3303 -0.6902 -0.7059 23646TIP3 H232448 1.519 10.319 2.532 0.2812 -0.4351 -0.5211 23647TIP3 OH232449 5.742 6.680 3.722 0.7448 0.5812 0.4255 23647TIP3 H132450 5.747 6.669 3.627 1.5204 -2.4287 0.7058 23647TIP3 H232451 5.648 6.690 3.740 0.5416 0.6279 -0.6097 23648TIP3 OH232452 0.322 2.516 8.478 -0.7964 -0.6218 0.0436 23648TIP3 H132453 0.296 2.524 8.570 -0.3827 -1.4937 0.2450 23648TIP3 H232454 0.292 2.429 8.453 -1.5522 -0.1161 -0.8726 23649TIP3 OH232455 11.795 1.496 3.470 0.1878 0.5085 0.0126 23649TIP3 H132456 11.831 1.571 3.517 0.6835 0.4454 -0.2628 23649TIP3 H232457 11.761 1.439 3.539 1.8997 -0.1085 0.3936 23650TIP3 OH232458 6.529 1.563 3.806 0.2335 0.2214 0.3491 23650TIP3 H132459 6.572 1.481 3.784 -0.6774 -0.3628 0.6742 23650TIP3 H232460 6.448 1.536 3.851 -0.2317 1.2855 0.1755 23651TIP3 OH232461 8.797 5.134 3.389 0.4896 0.4391 -0.3373 23651TIP3 H132462 8.854 5.181 3.450 1.7235 -0.2868 -0.8873 23651TIP3 H232463 8.856 5.105 3.319 -0.7241 0.4477 -1.4010 23652TIP3 OH232464 3.689 9.282 0.164 0.1698 -0.3566 -0.1795 23652TIP3 H132465 3.696 9.272 0.069 -0.5362 -0.8528 -0.1880 23652TIP3 H232466 3.597 9.304 0.179 0.0077 -1.3869 0.4690 23653TIP3 OH232467 0.083 0.492 3.206 -0.1300 0.0019 0.4644 23653TIP3 H132468 0.151 0.526 3.147 -1.1899 -0.3625 -1.0248 23653TIP3 H232469 0.038 0.425 3.154 -0.0115 -1.5963 2.2922 23654TIP3 OH232470 9.699 10.255 1.417 0.4468 0.0783 0.2805 23654TIP3 H132471 9.681 10.334 1.366 -1.4395 -0.5484 -0.1373 23654TIP3 H232472 9.731 10.191 1.353 1.4326 0.3163 0.5202 23655TIP3 OH232473 7.335 8.109 9.128 0.1058 0.2101 -0.7700 23655TIP3 H132474 7.248 8.130 9.093 -0.2670 0.5948 0.3472 23655TIP3 H232475 7.334 8.143 9.218 0.7149 -1.5142 -0.0658 23656TIP3 OH232476 1.451 7.703 2.909 -0.4669 0.5224 -0.5241 23656TIP3 H132477 1.513 7.713 2.837 0.5318 0.3614 0.2912 23656TIP3 H232478 1.506 7.691 2.987 -1.5022 1.5768 0.4131 23657TIP3 OH232479 1.645 4.526 10.431 0.0489 0.2498 -0.3933 23657TIP3 H132480 1.657 4.535 10.525 -0.0008 2.2471 -0.5255 23657TIP3 H232481 1.564 4.574 10.413 -0.0771 -0.3236 -1.4242 23658TIP3 OH232482 9.019 4.156 8.177 -0.1001 0.0212 0.3600 23658TIP3 H132483 9.026 4.212 8.099 -1.2449 -0.6791 -0.2919 23658TIP3 H232484 9.045 4.212 8.250 1.0464 0.6858 -0.5258 23659TIP3 OH232485 8.550 3.992 3.631 0.0626 0.5127 0.0486 23659TIP3 H132486 8.498 3.961 3.704 0.2287 1.4738 0.5878 23659TIP3 H232487 8.607 4.059 3.668 0.6979 0.4687 -0.8055 23660TIP3 OH232488 3.558 9.620 3.492 -0.2965 -0.5972 0.1763 23660TIP3 H132489 3.600 9.553 3.439 -0.2860 -1.0613 0.7618 23660TIP3 H232490 3.466 9.619 3.464 0.1651 0.9170 -1.6194 23661TIP3 OH232491 2.759 0.353 9.796 -0.6362 0.5538 -0.1158 23661TIP3 H132492 2.853 0.340 9.808 -0.1115 2.7338 -1.3581 23661TIP3 H232493 2.725 0.266 9.773 0.6418 -0.7373 2.4917 23662TIP3 OH232494 8.971 3.020 10.688 -0.0693 0.4435 -0.0999 23662TIP3 H132495 8.899 2.959 10.701 1.0232 -0.5704 1.5260 23662TIP3 H232496 8.935 3.105 10.712 -0.5043 -0.1875 1.5644 23663TIP3 OH232497 1.724 8.205 9.699 -0.4604 0.5573 -0.2200 23663TIP3 H132498 1.726 8.274 9.633 1.4144 0.0211 -0.7815 23663TIP3 H232499 1.655 8.146 9.671 -0.5128 0.9874 -1.0142 23664TIP3 OH232500 2.007 6.799 3.434 0.0783 -0.2138 0.6719 23664TIP3 H132501 1.997 6.706 3.455 -0.3817 0.0554 1.6921 23664TIP3 H232502 1.932 6.841 3.476 0.4998 0.6745 0.5451 23665TIP3 OH232503 8.721 11.530 2.760 -0.6682 0.5515 0.5252 23665TIP3 H132504 8.779 11.518 2.684 -2.1246 -0.2953 -0.5144 23665TIP3 H232505 8.761 11.600 2.810 1.3373 -0.1139 -0.0524 23666TIP3 OH232506 11.665 3.747 1.418 0.2415 0.1395 -0.0245 23666TIP3 H132507 11.588 3.695 1.437 0.5054 0.0939 0.9677 23666TIP3 H232508 11.710 3.756 1.502 1.7938 -0.5940 -0.7412 23667TIP3 OH232509 3.131 0.780 1.812 -0.3473 -0.5255 1.2215 23667TIP3 H132510 3.060 0.844 1.809 -1.5135 -1.7794 0.9972 23667TIP3 H232511 3.211 0.833 1.812 -1.2183 0.9068 -0.5022 23668TIP3 OH232512 6.997 3.523 1.577 0.4185 0.3228 0.5846 23668TIP3 H132513 6.995 3.583 1.503 -1.0540 0.9013 1.0484 23668TIP3 H232514 7.078 3.545 1.623 1.6440 -0.4346 -1.1169 23669TIP3 OH232515 6.095 6.703 0.687 -0.1057 0.7162 0.1762 23669TIP3 H132516 6.018 6.666 0.643 0.1854 -1.0049 1.0402 23669TIP3 H232517 6.070 6.794 0.706 -1.3792 0.5967 -0.7945 23670TIP3 OH232518 0.944 2.397 2.730 -0.2467 -0.1203 0.1789 23670TIP3 H132519 0.874 2.460 2.746 1.3111 1.4445 1.0803 23670TIP3 H232520 0.990 2.431 2.653 0.7235 -0.0231 0.7876 23671TIP3 OH232521 8.543 0.908 8.931 -0.3655 0.2433 -0.1172 23671TIP3 H132522 8.542 0.925 8.837 -0.5959 -0.4088 -0.2434 23671TIP3 H232523 8.483 0.972 8.968 -2.1652 -1.0008 -0.7189 23672TIP3 OH232524 9.100 5.887 8.347 -0.6819 0.0523 -0.0979 23672TIP3 H132525 9.154 5.919 8.419 -0.1547 1.8133 -1.2125 23672TIP3 H232526 9.028 5.840 8.390 0.4887 -0.3527 1.4929 23673TIP3 OH232527 8.001 11.890 8.072 -0.0903 0.1734 -0.9054 23673TIP3 H132528 7.951 11.893 7.991 -1.4761 -0.8530 -0.1268 23673TIP3 H232529 8.040 11.802 8.072 1.1573 0.7114 -1.1642 23674TIP3 OH232530 11.806 6.745 9.586 0.4211 -0.0664 -0.0315 23674TIP3 H132531 11.756 6.820 9.618 2.4925 1.1974 0.4299 23674TIP3 H232532 11.747 6.670 9.597 -1.2421 1.2846 0.7016 23675TIP3 OH232533 4.509 0.930 1.432 0.3215 -0.6723 -0.1200 23675TIP3 H132534 4.574 0.986 1.389 1.1151 -0.0290 1.8142 23675TIP3 H232535 4.494 0.972 1.516 -0.3494 -2.4676 0.6872 23676TIP3 OH232536 10.719 3.516 7.952 0.0072 0.0340 -0.2666 23676TIP3 H132537 10.648 3.518 7.887 -0.4981 1.4104 0.3089 23676TIP3 H232538 10.795 3.548 7.905 0.1391 -0.8908 -0.7214 23677TIP3 OH232539 5.676 4.004 2.652 -0.6604 0.5368 -0.2587 23677TIP3 H132540 5.720 4.007 2.737 0.1340 -0.5311 -0.6035 23677TIP3 H232541 5.583 4.011 2.673 -0.6290 -1.5600 0.8989 23678TIP3 OH232542 10.581 9.917 9.214 0.3756 0.2414 0.0685 23678TIP3 H132543 10.667 9.939 9.180 0.6004 -2.0827 -1.0287 23678TIP3 H232544 10.594 9.907 9.308 1.6903 -1.5603 -0.2606 23679TIP3 OH232545 2.388 5.628 2.877 0.0638 0.2541 0.5281 23679TIP3 H132546 2.426 5.581 2.951 0.3250 -1.7721 -0.8346 23679TIP3 H232547 2.316 5.679 2.916 0.9176 0.1712 2.3263 23680TIP3 OH232548 5.179 10.365 0.741 0.1845 0.1393 0.4314 23680TIP3 H132549 5.104 10.423 0.749 0.8412 0.9736 0.7689 23680TIP3 H232550 5.254 10.424 0.729 1.0738 -0.5336 2.2063 23681TIP3 OH232551 9.546 0.554 8.029 0.6295 -0.3619 0.2744 23681TIP3 H132552 9.489 0.623 7.994 0.6343 -0.2949 0.3990 23681TIP3 H232553 9.571 0.502 7.952 -0.2069 -0.8405 0.3103 23682TIP3 OH232554 6.653 6.102 2.386 0.3646 -0.1134 -0.5491 23682TIP3 H132555 6.616 6.187 2.409 -0.3346 -0.5208 -0.1332 23682TIP3 H232556 6.727 6.091 2.446 1.7047 1.0459 -1.9005 23683TIP3 OH232557 0.024 0.709 8.885 0.2896 -0.3385 -0.0298 23683TIP3 H132558 12.161 0.641 8.944 -0.2294 0.0221 0.1218 23683TIP3 H232559 0.048 0.782 8.942 1.7848 -0.7356 -0.1162 23684TIP3 OH232560 4.883 11.611 0.849 -0.1111 0.7468 0.6419 23684TIP3 H132561 4.860 11.605 0.756 0.3080 0.6001 0.5448 23684TIP3 H232562 4.975 11.636 0.850 0.0873 0.0371 1.0073 23685TIP3 OH232563 5.894 4.191 8.539 0.0367 -0.4283 0.1426 23685TIP3 H132564 5.951 4.179 8.614 -0.6897 -0.3135 0.7316 23685TIP3 H232565 5.949 4.175 8.462 0.3750 -2.2689 0.7394 23686TIP3 OH232566 10.881 1.136 3.957 -0.0838 -0.3693 0.4826 23686TIP3 H132567 10.811 1.145 3.893 0.3743 1.1798 0.1684 23686TIP3 H232568 10.912 1.225 3.973 0.2205 -0.7648 2.4203 23687TIP3 OH232569 11.859 7.998 8.273 -0.1925 -0.6552 0.5875 23687TIP3 H132570 11.820 8.081 8.245 0.9562 -0.5390 -0.8238 23687TIP3 H232571 11.865 8.005 8.368 -0.5561 0.6823 0.5402 23688TIP3 OH232572 3.058 0.602 9.215 -0.0134 -0.5594 -0.5194 23688TIP3 H132573 3.111 0.523 9.230 0.8120 -0.2152 -1.4930 23688TIP3 H232574 2.985 0.594 9.276 1.1251 -1.0869 0.8405 23689TIP3 OH232575 6.892 5.544 10.920 0.0620 -0.2993 -0.9383 23689TIP3 H132576 6.826 5.612 10.903 0.2284 0.2168 0.3459 23689TIP3 H232577 6.976 5.588 10.904 0.1606 -0.3193 -0.4749 23690TIP3 OH232578 9.696 8.889 8.950 0.5237 -0.2238 0.6367 23690TIP3 H132579 9.622 8.841 8.913 2.0743 -1.5740 -0.8767 23690TIP3 H232580 9.733 8.829 9.015 -0.4937 1.0120 2.4484 23691TIP3 OH232581 9.383 1.249 9.577 -0.8801 0.4151 -0.4308 23691TIP3 H132582 9.312 1.185 9.570 2.4758 -3.8215 0.7322 23691TIP3 H232583 9.362 1.299 9.656 -1.6118 -2.1770 1.1299 23692TIP3 OH232584 4.123 8.564 1.325 -0.1622 0.1008 0.2181 23692TIP3 H132585 4.083 8.652 1.326 -0.7311 -0.1355 2.1130 23692TIP3 H232586 4.207 8.577 1.279 -0.2879 1.6000 0.3398 23693TIP3 OH232587 5.886 6.000 0.904 -0.0760 -0.1545 0.2871 23693TIP3 H132588 5.911 6.092 0.912 1.0525 -0.4518 0.3735 23693TIP3 H232589 5.838 5.996 0.822 0.7827 0.3321 -0.2562 23694TIP3 OH232590 4.791 7.947 2.452 0.5629 0.7781 0.1632 23694TIP3 H132591 4.707 7.936 2.497 -0.2220 0.9988 -1.1932 23694TIP3 H232592 4.779 8.023 2.395 1.4491 0.3872 -0.5803 23695TIP3 OH232593 1.217 8.709 1.234 0.4084 0.4249 0.2213 23695TIP3 H132594 1.304 8.710 1.275 0.4077 -3.0859 0.6151 23695TIP3 H232595 1.189 8.618 1.240 -1.6917 0.6556 -3.3743 23696TIP3 OH232596 11.991 5.552 9.801 -0.1802 0.3163 -0.1029 23696TIP3 H132597 11.939 5.564 9.880 0.4276 1.4982 0.1554 23696TIP3 H232598 11.927 5.539 9.731 -0.9227 2.8077 0.0224 23697TIP3 OH232599 6.909 12.135 9.989 0.0258 -1.0342 -0.2572 23697TIP3 H132600 6.862 0.050 9.993 1.1655 -0.3953 0.2240 23697TIP3 H232601 6.842 12.071 9.965 -1.5611 -0.5301 2.4626 23698TIP3 OH232602 7.144 12.035 10.058 0.5944 -0.1879 0.2182 23698TIP3 H132603 7.199 12.023 9.981 -0.0343 0.8291 -0.4234 23698TIP3 H232604 7.059 12.062 10.022 0.5362 1.1664 1.2857 23699TIP3 OH232605 8.576 3.012 9.067 -0.8760 0.0619 -0.2598 23699TIP3 H132606 8.567 2.964 9.149 -0.3034 -0.5629 -0.5490 23699TIP3 H232607 8.593 2.944 9.002 1.1521 0.7451 -0.4949 23700TIP3 OH232608 3.846 0.862 10.848 -0.6999 0.4331 -0.1196 23700TIP3 H132609 3.936 0.892 10.864 -0.3982 0.3372 -1.5065 23700TIP3 H232610 3.853 0.809 10.769 -1.5029 -1.9741 1.3474 23701TIP3 OH232611 7.207 9.503 1.436 -0.3473 0.1373 0.1564 23701TIP3 H132612 7.280 9.526 1.379 1.2621 -0.1826 2.0145 23701TIP3 H232613 7.143 9.462 1.377 0.6587 1.0099 -1.6216 23702TIP3 OH232614 4.335 9.597 9.761 0.2717 -0.3015 -0.1626 23702TIP3 H132615 4.276 9.648 9.817 0.0745 -0.3085 -0.3626 23702TIP3 H232616 4.277 9.552 9.700 0.2986 -2.0551 1.0361 23703TIP3 OH232617 11.218 7.539 9.369 0.0697 0.5232 -0.7706 23703TIP3 H132618 11.309 7.521 9.347 0.4633 1.6137 -0.0958 23703TIP3 H232619 11.214 7.634 9.381 -0.4400 0.2503 2.1077 23704TIP3 OH232620 9.025 6.944 10.693 0.3862 0.5374 -0.3275 23704TIP3 H132621 8.933 6.963 10.713 0.2579 -0.3252 -0.0526 23704TIP3 H232622 9.042 6.992 10.612 -0.0242 1.4747 0.1253 23705TIP3 OH232623 3.856 11.035 9.971 -0.5739 0.7789 0.3443 23705TIP3 H132624 3.865 11.058 9.879 0.8517 3.1377 0.9762 23705TIP3 H232625 3.919 11.092 10.016 -0.7640 -0.7485 2.7201 23706TIP3 OH232626 10.987 1.092 10.619 0.4562 -0.9571 0.0237 23706TIP3 H132627 11.025 1.027 10.678 1.3321 -0.4364 0.0489 23706TIP3 H232628 11.060 1.150 10.597 -0.4608 0.4975 0.6482 23707TIP3 OH232629 8.897 0.909 9.949 0.0335 -0.1902 0.3235 23707TIP3 H132630 8.805 0.886 9.960 0.6184 -2.6938 0.5224 23707TIP3 H232631 8.934 0.837 9.900 2.0170 0.5213 0.6808 23708TIP3 OH232632 3.934 9.545 9.004 0.1294 0.8123 -0.1853 23708TIP3 H132633 3.958 9.537 8.912 -0.9044 2.0588 -0.5914 23708TIP3 H232634 3.950 9.637 9.025 -1.7275 1.0927 0.2177 23709TIP3 OH232635 1.870 3.258 10.606 0.1853 -0.9120 -0.5591 23709TIP3 H132636 1.862 3.292 10.696 -0.2666 2.0938 -1.6108 23709TIP3 H232637 1.953 3.295 10.574 -0.2955 -0.8535 -1.7800 23710TIP3 OH232638 4.237 9.443 10.591 -0.0437 0.3727 -0.3096 23710TIP3 H132639 4.170 9.463 10.656 0.1045 -0.8322 0.2345 23710TIP3 H232640 4.191 9.391 10.525 0.5556 -1.3971 0.6116 23711TIP3 OH232641 0.080 5.955 2.407 -0.2600 -0.0162 0.1209 23711TIP3 H132642 0.141 5.997 2.346 -0.4569 -0.9923 -0.7818 23711TIP3 H232643 12.161 5.973 2.370 -0.3880 -0.5142 0.1691 23712TIP3 OH232644 3.050 7.835 8.145 -0.1238 0.1249 0.0689 23712TIP3 H132645 3.138 7.844 8.182 0.2872 1.1500 -1.0727 23712TIP3 H232646 3.064 7.792 8.061 -0.6924 0.4098 -0.1791 23713TIP3 OH232647 10.612 8.023 0.701 0.1417 -0.1734 0.1959 23713TIP3 H132648 10.545 7.960 0.676 1.2753 -1.1801 -0.4062 23713TIP3 H232649 10.602 8.032 0.796 -0.3346 -0.9011 0.2248 23714TIP3 OH232650 1.709 9.044 9.706 0.1709 -0.0683 -0.1738 23714TIP3 H132651 1.668 9.075 9.626 -2.7111 -1.0336 0.8122 23714TIP3 H232652 1.698 9.116 9.768 2.2004 0.5918 -0.4973 23715TIP3 OH232653 8.397 9.390 9.951 -0.3788 -0.4150 -0.1219 23715TIP3 H132654 8.325 9.328 9.960 -0.8770 -0.0140 -1.0973 23715TIP3 H232655 8.374 9.442 9.873 -0.0240 1.0351 0.6942 23716TIP3 OH232656 0.265 12.105 0.430 0.7709 0.0380 -0.5529 23716TIP3 H132657 0.315 12.023 0.427 -1.6096 -1.5661 0.5860 23716TIP3 H232658 0.233 12.110 0.521 0.5993 2.0987 -0.6799 23717TIP3 OH232659 9.291 3.615 2.954 0.0783 -0.0522 0.0818 23717TIP3 H132660 9.267 3.543 2.895 -1.6040 0.6933 -0.1894 23717TIP3 H232661 9.310 3.688 2.896 -0.4238 0.3517 0.4160 23718TIP3 OH232662 9.422 1.100 2.597 -0.6377 -0.3407 0.6589 23718TIP3 H132663 9.371 1.162 2.545 0.1947 -0.1974 -0.0141 23718TIP3 H232664 9.365 1.024 2.606 0.3464 -1.8507 -3.4765 23719TIP3 OH232665 9.672 0.370 8.743 -0.0696 -0.6429 0.7148 23719TIP3 H132666 9.760 0.356 8.777 0.3694 -1.5081 -0.7124 23719TIP3 H232667 9.685 0.411 8.658 -1.0721 -0.4363 0.6475 23720TIP3 OH232668 11.180 5.837 10.043 -0.3516 -0.3712 0.0293 23720TIP3 H132669 11.207 5.901 9.977 -2.5583 0.2347 -0.3737 23720TIP3 H232670 11.210 5.874 10.126 1.4874 -0.5990 -0.4958 23721TIP3 OH232671 5.319 0.075 10.823 0.4368 -0.7249 -0.2459 23721TIP3 H132672 5.373 0.125 10.762 -0.8406 0.4027 -0.4934 23721TIP3 H232673 5.367 0.077 10.906 -0.4114 2.5993 0.3011 23722TIP3 OH232674 7.930 11.975 3.913 0.5049 0.0880 -0.1992 23722TIP3 H132675 7.865 11.936 3.854 1.0168 0.2124 -0.8641 23722TIP3 H232676 7.921 11.927 3.995 -0.5077 0.1837 -0.2371 23723TIP3 OH232677 1.412 11.526 1.456 0.2979 0.1543 -0.5632 23723TIP3 H132678 1.417 11.591 1.526 1.8659 -0.0864 -0.4159 23723TIP3 H232679 1.319 11.507 1.447 -0.0309 1.1151 0.5948 23724TIP3 OH232680 3.296 0.052 4.114 0.1328 0.1656 -0.0321 23724TIP3 H132681 3.229 12.151 4.113 -1.8338 1.8949 -2.4281 23724TIP3 H232682 3.378 0.006 4.131 -1.1507 -2.6396 -0.7998 23725TIP3 OH232683 2.312 1.827 3.220 0.6284 0.3631 0.6646 23725TIP3 H132684 2.291 1.892 3.153 0.8216 0.3438 0.5870 23725TIP3 H232685 2.336 1.748 3.172 -0.2403 0.0263 0.7591 23726TIP3 OH232686 1.579 6.874 10.813 -0.5532 -0.1796 -0.2919 23726TIP3 H132687 1.647 6.859 10.747 -2.2068 -0.1255 -2.1291 23726TIP3 H232688 1.568 6.969 10.815 -2.1351 -0.2631 -1.8227 23727TIP3 OH232689 10.562 8.698 0.649 -0.5308 -1.0916 -0.7779 23727TIP3 H132690 10.493 8.719 0.711 1.3420 -0.2941 1.1724 23727TIP3 H232691 10.589 8.609 0.672 -0.2002 -0.9979 -0.7880 23728TIP3 OH232692 1.859 0.579 0.199 -0.4126 0.2039 0.3603 23728TIP3 H132693 1.782 0.552 0.148 1.1909 -2.8148 -0.6694 23728TIP3 H232694 1.852 0.532 0.282 0.4109 -0.2911 0.1630 23729TIP3 OH232695 6.385 10.098 1.999 -1.0280 0.1852 -0.5239 23729TIP3 H132696 6.365 10.184 2.036 1.2635 0.2811 0.6575 23729TIP3 H232697 6.322 10.039 2.041 -1.5044 1.0092 -0.0502 23730TIP3 OH232698 1.793 7.398 9.215 0.6326 0.5174 0.2203 23730TIP3 H132699 1.808 7.409 9.309 2.0193 2.3761 -0.1581 23730TIP3 H232700 1.817 7.307 9.197 1.6360 0.5134 1.4473 23731TIP3 OH232701 6.918 0.181 10.951 -0.1564 0.2733 0.0589 23731TIP3 H132702 6.990 0.230 10.911 -0.2502 0.4792 0.1417 23731TIP3 H232703 6.952 0.153 11.036 -0.3433 0.7952 0.3106 23732TIP3 OH232704 6.043 10.525 0.936 0.4633 0.3543 0.4344 23732TIP3 H132705 6.088 10.609 0.941 1.6344 -0.2512 0.3691 23732TIP3 H232706 6.039 10.493 1.026 0.1292 0.4135 0.4436 23733TIP3 OH232707 2.652 5.208 0.822 -0.4520 -0.0168 -0.4479 23733TIP3 H132708 2.704 5.156 0.760 0.9277 1.0719 -0.2444 23733TIP3 H232709 2.585 5.249 0.768 -0.2979 -0.4021 -0.9448 23734TIP3 OH232710 1.372 10.128 7.982 0.5791 -0.2178 -0.4279 23734TIP3 H132711 1.456 10.150 8.023 0.5186 0.3009 -0.5745 23734TIP3 H232712 1.330 10.069 8.045 0.3400 0.8381 0.4452 23735TIP3 OH232713 7.786 3.302 0.696 0.6072 0.3367 0.2734 23735TIP3 H132714 7.807 3.330 0.786 0.6990 -0.2111 0.4281 23735TIP3 H232715 7.697 3.335 0.681 -1.0373 -2.8410 2.0126 23736TIP3 OH232716 8.939 10.273 8.478 0.4304 0.4485 -0.0176 23736TIP3 H132717 9.017 10.286 8.533 1.0617 -1.7216 -0.3140 23736TIP3 H232718 8.973 10.236 8.396 -0.8146 0.4253 -0.5410 23737TIP3 OH232719 2.255 6.373 9.619 0.4076 0.3981 -0.1949 23737TIP3 H132720 2.174 6.347 9.575 0.2344 -0.3639 0.5403 23737TIP3 H232721 2.321 6.313 9.583 0.4101 0.2496 0.0594 23738TIP3 OH232722 2.791 11.893 0.125 0.3599 0.1172 -0.3046 23738TIP3 H132723 2.779 11.809 0.169 -0.4686 0.4603 0.1598 23738TIP3 H232724 2.849 11.943 0.183 1.0248 -0.2081 -0.6867 23739TIP3 OH232725 8.741 11.854 2.262 -0.1276 0.0419 -0.0418 23739TIP3 H132726 8.814 11.872 2.201 -0.7874 2.5636 -0.2202 23739TIP3 H232727 8.774 11.883 2.347 -0.5739 0.2989 0.0462 23740TIP3 OH232728 5.989 5.254 9.322 -0.3021 -0.0523 0.2552 23740TIP3 H132729 5.954 5.287 9.239 -1.5337 -0.3046 0.6549 23740TIP3 H232730 6.044 5.326 9.354 1.1347 -0.3905 -1.3096 23741TIP3 OH232731 0.346 2.119 2.013 -0.2784 -0.2174 0.3706 23741TIP3 H132732 0.422 2.110 1.956 -1.3032 -1.9026 -0.8391 23741TIP3 H232733 0.342 2.036 2.061 -1.3140 -0.1440 0.4346 23742TIP3 OH232734 1.206 8.708 8.152 0.5957 0.1901 -0.1673 23742TIP3 H132735 1.280 8.681 8.097 -0.6537 -0.2944 -1.6794 23742TIP3 H232736 1.228 8.797 8.179 1.6030 0.1661 -0.8340 23743TIP3 OH232737 5.734 3.051 9.400 0.4414 -0.0164 0.3814 23743TIP3 H132738 5.750 3.144 9.388 -0.4267 0.0346 -0.6000 23743TIP3 H232739 5.820 3.013 9.418 0.9247 0.8553 -0.0555 23744TIP3 OH232740 10.439 1.605 0.824 -1.0128 -0.4252 -0.0213 23744TIP3 H132741 10.441 1.514 0.794 1.0486 0.2293 -2.1805 23744TIP3 H232742 10.362 1.642 0.782 -1.2049 -0.8733 -0.0719 23745TIP3 OH232743 7.937 1.897 8.220 0.7473 -0.7816 -0.5900 23745TIP3 H132744 7.885 1.834 8.170 -0.6762 -0.8776 0.9210 23745TIP3 H232745 7.908 1.983 8.190 2.0707 -0.7870 -2.0291 23746TIP3 OH232746 7.626 0.149 9.192 -0.2455 -0.2118 0.0369 23746TIP3 H132747 7.624 0.102 9.108 -1.3788 0.2733 -0.2302 23746TIP3 H232748 7.649 0.083 9.257 -2.5840 -1.3717 -0.2049 23747TIP3 OH232749 7.771 9.861 0.985 -0.0581 0.3601 -0.1830 23747TIP3 H132750 7.737 9.881 1.072 1.1984 -0.1813 0.4643 23747TIP3 H232751 7.709 9.798 0.948 -0.9774 1.1193 0.0272 23748TIP3 OH232752 7.285 2.045 10.176 -0.0685 1.0758 0.1896 23748TIP3 H132753 7.265 2.065 10.084 0.5241 0.9190 0.0169 23748TIP3 H232754 7.378 2.068 10.185 0.3245 -0.4642 0.2959 23749TIP3 OH232755 3.072 9.153 10.850 0.3759 -0.0107 0.4871 23749TIP3 H132756 3.072 9.138 10.755 -1.7254 -0.5085 0.5343 23749TIP3 H232757 3.127 9.231 10.861 -2.3571 2.4173 -1.5885 23750TIP3 OH232758 5.642 3.556 10.210 -0.1147 -0.4032 0.0304 23750TIP3 H132759 5.621 3.475 10.258 0.0324 -0.6088 -0.2484 23750TIP3 H232760 5.719 3.533 10.158 0.8023 0.3372 1.0279 23751TIP3 OH232761 11.403 7.832 6.663 0.1483 -0.1807 0.1749 23751TIP3 H132762 11.336 7.807 6.600 -0.5356 0.6692 0.5356 23751TIP3 H232763 11.461 7.891 6.614 -0.3365 0.4148 0.3001 23752TIP3 OH232764 3.079 5.584 9.189 1.2564 -0.2621 0.3456 23752TIP3 H132765 3.114 5.521 9.127 2.1219 -0.1667 0.7231 23752TIP3 H232766 3.156 5.629 9.225 0.6554 1.1269 -0.0278 23753TIP3 OH232767 9.868 7.576 10.953 0.1743 -0.7960 -0.4530 23753TIP3 H132768 9.868 7.657 11.003 1.3540 -0.6801 -0.6129 23753TIP3 H232769 9.796 7.524 10.990 -0.1026 0.0098 0.1530 23754TIP3 OH232770 4.131 4.641 8.591 0.0537 0.4445 1.1639 23754TIP3 H132771 4.110 4.549 8.574 -2.3019 0.7802 1.8847 23754TIP3 H232772 4.113 4.686 8.509 0.9662 0.3125 0.8848 23755TIP3 OH232773 9.917 1.478 10.945 -1.0564 -0.0748 -0.5246 23755TIP3 H132774 9.967 1.403 10.978 -0.8889 0.4834 0.5043 23755TIP3 H232775 9.981 1.531 10.899 -0.7294 0.5199 0.5911 23756TIP3 OH232776 2.444 3.917 0.651 0.2287 -0.3032 0.2758 23756TIP3 H132777 2.517 3.880 0.602 0.1613 -0.6549 0.4403 23756TIP3 H232778 2.473 4.007 0.672 1.0957 -0.7843 1.3024 23757TIP3 OH232779 4.187 10.615 9.363 0.0271 0.6643 -0.5508 23757TIP3 H132780 4.175 10.668 9.443 1.5564 2.5434 -1.4871 23757TIP3 H232781 4.274 10.577 9.372 -0.3073 -0.1775 -0.7761 23758TIP3 OH232782 2.241 3.399 2.832 -0.3066 -0.5590 -0.2059 23758TIP3 H132783 2.158 3.430 2.795 -1.0462 0.7346 2.3127 23758TIP3 H232784 2.303 3.469 2.813 -0.3600 -0.4988 -0.1599 23759TIP3 OH232785 10.461 0.093 8.308 0.5933 0.3334 -0.4901 23759TIP3 H132786 10.512 0.160 8.262 0.5539 0.1172 -0.8573 23759TIP3 H232787 10.447 0.025 8.242 0.7865 -0.1203 -0.0742 23760TIP3 OH232788 4.809 4.304 0.003 0.3703 -0.2803 1.2374 23760TIP3 H132789 4.788 4.210 0.007 2.9097 -1.1746 -1.9054 23760TIP3 H232790 4.899 4.310 0.036 0.8072 0.7544 -0.0570 23761TIP3 OH232791 7.202 6.826 8.737 0.0910 0.4155 -0.1865 23761TIP3 H132792 7.251 6.903 8.766 -1.5657 1.1507 0.8701 23761TIP3 H232793 7.258 6.752 8.757 1.4986 1.2995 -0.7115 23762TIP3 OH232794 9.307 12.052 10.486 0.4474 0.3189 0.3236 23762TIP3 H132795 9.318 12.138 10.527 0.9539 0.3465 0.1350 23762TIP3 H232796 9.218 12.025 10.511 0.5892 0.5263 1.0781 23763TIP3 OH232797 5.771 0.999 8.162 -0.2362 0.5191 -0.0238 23763TIP3 H132798 5.827 1.064 8.118 -1.4117 0.8761 -1.0561 23763TIP3 H232799 5.688 1.044 8.176 -0.6661 -0.3763 0.3927 23764TIP3 OH232800 4.578 8.890 10.268 0.4715 0.2067 -0.2006 23764TIP3 H132801 4.655 8.941 10.292 0.9021 -0.3801 -0.3399 23764TIP3 H232802 4.521 8.953 10.224 0.4225 0.8858 0.7964 23765TIP3 OH232803 11.932 6.612 0.117 -0.0905 -0.6179 -0.4584 23765TIP3 H132804 11.894 6.693 0.082 2.1265 0.0479 -1.4938 23765TIP3 H232805 11.930 6.625 0.212 -1.3181 -0.1139 -0.5312 23766TIP3 OH232806 5.820 1.780 10.604 0.1566 0.5717 0.5010 23766TIP3 H132807 5.830 1.875 10.613 -1.0420 0.5977 1.8232 23766TIP3 H232808 5.800 1.749 10.693 -0.2070 -0.8196 -0.0381 23767TIP3 OH232809 10.474 10.520 7.943 0.0542 0.1583 -0.3556 23767TIP3 H132810 10.411 10.451 7.921 1.9456 -1.4745 -1.0129 23767TIP3 H232811 10.499 10.557 7.859 -0.4132 1.1950 -0.0558 23768TIP3 OH232812 4.563 0.652 2.020 0.2538 -0.4356 -0.4362 23768TIP3 H132813 4.641 0.617 1.977 1.2082 0.3506 0.6020 23768TIP3 H232814 4.532 0.581 2.076 0.6984 -0.4997 -0.2658 23769TIP3 OH232815 3.162 8.767 10.788 0.2944 0.4758 -0.1872 23769TIP3 H132816 3.252 8.739 10.806 0.5560 -0.1364 -2.2152 23769TIP3 H232817 3.170 8.860 10.766 0.2363 0.7224 0.7641 23770TIP3 OH232818 9.938 5.644 8.338 0.0678 0.1129 0.1920 23770TIP3 H132819 9.942 5.569 8.398 -2.1097 -1.2731 -1.2251 23770TIP3 H232820 9.990 5.617 8.262 -1.4101 -0.3872 -0.6825 23771TIP3 OH232821 8.355 9.685 1.582 0.3573 -0.6111 0.3435 23771TIP3 H132822 8.277 9.645 1.545 1.0796 0.0544 -2.0700 23771TIP3 H232823 8.323 9.758 1.634 -0.6489 -1.0118 0.2992 23772TIP3 OH232824 5.282 6.542 10.011 0.1137 -0.2811 -0.2938 23772TIP3 H132825 5.231 6.620 10.031 0.2865 -0.4017 0.6748 23772TIP3 H232826 5.233 6.498 9.942 -0.3393 0.3289 -0.3688 23773TIP3 OH232827 6.120 0.736 3.268 0.4219 -0.4078 -0.4425 23773TIP3 H132828 6.030 0.760 3.249 0.5286 0.2643 -0.1074 23773TIP3 H232829 6.121 0.640 3.263 -0.0467 -0.3645 -1.5746 23774TIP3 OH232830 4.951 10.309 9.536 0.4708 0.5970 0.2991 23774TIP3 H132831 4.912 10.256 9.466 0.6968 -0.2068 0.7659 23774TIP3 H232832 4.958 10.249 9.610 -1.3963 1.8761 1.6097 23775TIP3 OH232833 6.788 4.709 2.870 0.1343 0.1601 -0.3317 23775TIP3 H132834 6.739 4.627 2.861 0.6907 -0.2856 0.5527 23775TIP3 H232835 6.876 4.689 2.839 0.6885 -0.0209 1.2678 23776TIP3 OH232836 10.811 3.467 0.652 -0.1305 0.4010 0.4873 23776TIP3 H132837 10.760 3.460 0.571 -2.3052 1.7722 1.6513 23776TIP3 H232838 10.902 3.471 0.622 -0.5265 -2.8697 -1.6391 23777TIP3 OH232839 11.761 3.255 9.969 0.1937 0.0425 -0.8616 23777TIP3 H132840 11.765 3.310 9.891 -2.2173 0.5788 -0.6875 23777TIP3 H232841 11.807 3.306 10.036 0.1938 0.6871 -1.3387 23778TIP3 OH232842 8.404 7.880 8.057 -0.0028 0.4752 -0.2227 23778TIP3 H132843 8.496 7.906 8.054 0.7480 -1.8228 0.4255 23778TIP3 H232844 8.386 7.867 8.150 -0.7479 0.1445 -0.4060 23779TIP3 OH232845 11.237 11.750 9.251 0.2331 -0.2323 -0.3043 23779TIP3 H132846 11.227 11.772 9.159 -1.3587 -2.3462 -0.7098 23779TIP3 H232847 11.328 11.721 9.259 0.4825 0.3006 -1.1123 23780TIP3 OH232848 2.946 0.670 0.801 -0.1762 -0.4517 -0.2208 23780TIP3 H132849 2.997 0.696 0.725 0.5621 0.8169 0.6636 23780TIP3 H232850 2.878 0.612 0.767 1.8509 -2.2400 -1.4482 23781TIP3 OH232851 6.800 11.845 8.741 -0.1273 -0.0786 0.1302 23781TIP3 H132852 6.809 11.750 8.735 -1.4042 -0.3812 2.0268 23781TIP3 H232853 6.793 11.875 8.651 -2.0186 -2.0495 -0.4637 23782TIP3 OH232854 0.120 3.124 8.613 -0.0602 0.4786 0.3936 23782TIP3 H132855 0.191 3.094 8.556 -0.3617 -1.3239 0.8995 23782TIP3 H232856 0.155 3.201 8.658 1.4505 -0.1769 0.3761 23783TIP3 OH232857 8.846 11.632 10.340 0.2695 0.5907 -0.1010 23783TIP3 H132858 8.753 11.648 10.360 -0.1911 -0.7811 -0.9825 23783TIP3 H232859 8.864 11.546 10.377 0.7385 0.1550 -1.2871 23784TIP3 OH232860 3.818 10.890 1.412 0.0949 0.2260 -0.1183 23784TIP3 H132861 3.800 10.909 1.319 1.3750 0.8221 -0.2554 23784TIP3 H232862 3.768 10.956 1.460 1.2553 1.4059 -0.4759 23785TIP3 OH232863 9.101 5.055 10.774 -0.3341 -0.4332 0.6480 23785TIP3 H132864 9.036 5.084 10.839 -0.0153 0.9965 0.3576 23785TIP3 H232865 9.185 5.064 10.819 0.0528 2.1761 -0.4253 23786TIP3 OH232866 6.669 7.603 10.988 0.2303 -0.2662 0.0213 23786TIP3 H132867 6.611 7.645 11.051 -0.7082 -0.8884 -0.4031 23786TIP3 H232868 6.611 7.574 10.917 1.0885 -0.7056 -0.5253 23787TIP3 OH232869 9.441 3.948 3.219 0.5231 -0.0961 -0.1451 23787TIP3 H132870 9.359 3.940 3.269 0.2090 2.4899 -0.0931 23787TIP3 H232871 9.416 3.927 3.129 0.1480 -0.7392 0.0997 23788TIP3 OH232872 0.952 10.401 8.374 0.6712 0.1654 -0.7385 23788TIP3 H132873 0.878 10.412 8.315 0.7620 -1.3796 -1.1809 23788TIP3 H232874 1.022 10.368 8.319 0.7417 -1.3592 0.2112 23789TIP3 OH232875 6.874 11.466 2.995 0.4154 -0.0270 0.2540 23789TIP3 H132876 6.811 11.394 2.994 0.7525 -0.3250 -0.4172 23789TIP3 H232877 6.850 11.519 3.071 -2.2669 1.3177 -1.4110 23790TIP3 OH232878 2.017 3.461 2.731 0.1026 0.4397 -0.0689 23790TIP3 H132879 1.957 3.390 2.754 -2.5107 1.3632 -3.2572 23790TIP3 H232880 1.963 3.540 2.735 2.8162 2.3730 2.9486 23791TIP3 OH232881 5.347 10.208 0.117 0.1182 0.6460 0.0447 23791TIP3 H132882 5.349 10.113 0.102 -1.4977 0.3684 1.3137 23791TIP3 H232883 5.348 10.217 0.212 0.4514 1.9318 -0.0677 23792TIP3 OH232884 0.548 8.156 8.653 0.3590 0.0494 0.0301 23792TIP3 H132885 0.607 8.193 8.587 -0.5965 0.7965 -0.4316 23792TIP3 H232886 0.461 8.167 8.615 -0.0747 -1.1911 0.6239 23793TIP3 OH232887 6.290 0.658 2.737 -0.4571 0.2788 -0.0917 23793TIP3 H132888 6.250 0.580 2.698 -1.9877 0.3917 1.1843 23793TIP3 H232889 6.317 0.629 2.824 -2.4132 1.5200 0.9816 23794TIP3 OH232890 12.066 0.281 9.171 0.3162 -0.3039 0.1055 23794TIP3 H132891 12.092 0.350 9.109 -1.7431 1.1000 0.6935 23794TIP3 H232892 12.076 0.322 9.257 -1.3790 -0.5283 0.4414 23795TIP3 OH232893 4.315 5.690 3.035 0.5725 -0.4378 0.2167 23795TIP3 H132894 4.269 5.748 3.096 -0.9268 0.2668 -1.4921 23795TIP3 H232895 4.283 5.602 3.057 -0.8316 -0.0715 -0.2479 23796TIP3 OH232896 0.586 6.911 7.548 -0.1027 0.3677 -0.3432 23796TIP3 H132897 0.499 6.929 7.583 -0.1316 -1.0606 0.3923 23796TIP3 H232898 0.584 6.948 7.460 -0.5563 2.6281 0.5664 23797TIP3 OH232899 0.515 10.346 8.858 -0.0162 0.1203 -0.3542 23797TIP3 H132900 0.599 10.304 8.875 -1.3395 -2.1188 1.0547 23797TIP3 H232901 0.492 10.388 8.941 -0.6590 0.0626 -0.5006 23798TIP3 OH232902 0.952 8.665 10.477 -0.0669 -0.5355 -0.2207 23798TIP3 H132903 0.870 8.640 10.520 -1.6705 1.3778 -1.9718 23798TIP3 H232904 0.937 8.648 10.384 0.6446 1.9281 -0.8556 23799TIP3 OH232905 4.189 11.545 8.811 -0.2102 0.0889 -0.0705 23799TIP3 H132906 4.147 11.603 8.875 -0.5077 -0.7582 0.5132 23799TIP3 H232907 4.280 11.574 8.809 -0.1144 -0.0917 0.9954 23800TIP3 OH232908 8.421 4.981 3.385 0.6622 -0.3892 0.0447 23800TIP3 H132909 8.434 4.893 3.349 -0.3249 -1.4408 2.0855 23800TIP3 H232910 8.412 5.037 3.308 1.4559 -2.0360 -1.3147 23801TIP3 OH232911 3.228 11.670 4.095 -0.3353 -0.3829 0.1994 23801TIP3 H132912 3.204 11.580 4.070 -0.6621 -0.5862 1.1724 23801TIP3 H232913 3.321 11.664 4.118 -0.1667 -0.3082 -0.4685 23802TIP3 OH232914 4.658 3.652 9.730 0.3489 0.0930 0.0985 23802TIP3 H132915 4.714 3.721 9.763 1.2074 -0.6214 0.1864 23802TIP3 H232916 4.714 3.603 9.669 -0.5357 0.0708 -0.7272 23803TIP3 OH232917 1.212 11.707 1.988 -0.1327 -0.6175 -0.0662 23803TIP3 H132918 1.261 11.757 1.923 -0.9099 0.7364 0.3612 23803TIP3 H232919 1.123 11.703 1.953 -0.5600 0.1338 0.8976 23804TIP3 OH232920 11.482 9.538 2.626 -0.0453 0.0636 1.1503 23804TIP3 H132921 11.401 9.488 2.635 1.4256 -2.5215 1.1111 23804TIP3 H232922 11.493 9.583 2.709 -0.7946 -0.7480 1.6926 23805TIP3 OH232923 9.174 9.929 10.988 -0.3261 0.0493 -0.5237 23805TIP3 H132924 9.226 9.931 10.907 -1.3221 -0.7071 -1.2115 23805TIP3 H232925 9.238 9.910 11.057 0.2941 -1.1831 -1.3916 23806TIP3 OH232926 2.553 0.677 1.811 -0.1850 0.1506 -0.3665 23806TIP3 H132927 2.561 0.673 1.906 0.0424 0.2911 -0.3809 23806TIP3 H232928 2.562 0.586 1.782 -1.1799 -0.0143 -0.1804 23807TIP3 OH232929 0.173 3.516 8.478 -0.0060 -0.0777 0.1018 23807TIP3 H132930 0.200 3.445 8.419 -1.7029 -1.1707 0.5389 23807TIP3 H232931 0.240 3.516 8.547 -0.2390 -1.6699 0.3861 23808TIP3 OH232932 0.060 11.889 8.259 0.3457 0.2772 -0.5769 23808TIP3 H132933 0.046 11.798 8.287 0.6703 0.5531 0.5420 23808TIP3 H232934 0.153 11.892 8.234 0.2930 0.2590 -0.7732 23809TIP3 OH232935 8.204 2.491 9.672 0.1303 0.0076 0.1398 23809TIP3 H132936 8.269 2.421 9.667 0.7567 0.6146 -0.3769 23809TIP3 H232937 8.249 2.562 9.718 0.0066 0.6079 -0.6443 23810TIP3 OH232938 3.032 11.311 1.699 -0.2808 0.5965 0.3604 23810TIP3 H132939 3.055 11.404 1.689 0.7881 0.2370 -0.6910 23810TIP3 H232940 2.982 11.308 1.781 1.1782 1.8313 1.3627 23811TIP3 OH232941 7.104 2.690 3.355 -0.2099 -0.0147 -0.0026 23811TIP3 H132942 7.172 2.752 3.380 -0.7970 1.9820 -2.7710 23811TIP3 H232943 7.145 2.634 3.289 -0.4138 -0.9650 0.6446 23812TIP3 OH232944 7.518 6.175 10.888 -0.1341 0.3854 -0.1297 23812TIP3 H132945 7.530 6.159 10.794 -3.8575 -1.7745 -0.4560 23812TIP3 H232946 7.465 6.254 10.893 -0.1047 0.3915 0.1171 23813TIP3 OH232947 3.094 7.899 2.942 0.1803 -0.7676 -0.9072 23813TIP3 H132948 3.001 7.899 2.965 0.6410 2.1258 1.5532 23813TIP3 H232949 3.139 7.889 3.026 2.0822 0.3177 -1.7452 23814TIP3 OH232950 8.914 6.954 10.344 -0.3332 0.1559 0.4407 23814TIP3 H132951 8.995 6.906 10.325 1.3815 2.1499 2.3594 23814TIP3 H232952 8.884 6.918 10.427 -1.5070 -0.5789 -0.2644 23815TIP3 OH232953 4.328 9.523 3.285 0.1624 0.4908 -0.1638 23815TIP3 H132954 4.402 9.480 3.243 1.4665 1.3740 1.0983 23815TIP3 H232955 4.300 9.462 3.353 2.3890 1.7040 2.0196 23816TIP3 OH232956 4.172 11.267 2.721 0.0932 0.0749 -0.5582 23816TIP3 H132957 4.260 11.286 2.687 0.3684 2.3899 1.2369 23816TIP3 H232958 4.114 11.291 2.649 0.8217 1.6585 -0.6772 23817TIP3 OH232959 0.309 11.725 7.980 0.0137 0.4281 0.3122 23817TIP3 H132960 0.327 11.807 8.026 0.9312 0.7963 -0.6592 23817TIP3 H232961 0.265 11.752 7.900 -2.4161 -0.2750 1.3138 23818TIP3 OH232962 1.800 6.844 1.358 0.1976 -0.2497 0.6026 23818TIP3 H132963 1.775 6.752 1.358 1.2200 -0.5760 -1.5149 23818TIP3 H232964 1.718 6.891 1.375 -0.3364 -1.5118 1.6640 23819TIP3 OH232965 6.558 3.163 9.416 -0.4977 -0.3330 0.1013 23819TIP3 H132966 6.525 3.076 9.395 -1.2664 -0.3598 1.2706 23819TIP3 H232967 6.495 3.223 9.375 0.1667 -0.3143 -0.9072 23820TIP3 OH232968 1.499 4.501 1.414 0.5238 -0.1654 -0.5893 23820TIP3 H132969 1.450 4.467 1.490 -0.3770 -0.6212 -1.3464 23820TIP3 H232970 1.485 4.435 1.346 0.8291 0.5262 -1.3316 23821TIP3 OH232971 1.371 7.653 9.081 0.0095 0.2862 -0.6464 23821TIP3 H132972 1.455 7.662 9.126 -0.3105 -0.4466 0.0946 23821TIP3 H232973 1.306 7.647 9.150 -0.3655 -2.2224 -1.1217 23822TIP3 OH232974 4.568 4.806 1.006 0.4699 0.4709 0.3278 23822TIP3 H132975 4.529 4.887 1.039 -1.6848 0.4602 -1.9637 23822TIP3 H232976 4.498 4.741 1.011 1.7768 -0.9542 0.9105 23823TIP3 OH232977 8.072 7.831 9.745 0.6410 0.2202 -0.1491 23823TIP3 H132978 8.094 7.809 9.835 -0.8246 1.5516 0.5673 23823TIP3 H232979 8.156 7.828 9.698 1.4669 -0.1533 1.3106 23824TIP3 OH232980 9.417 8.382 8.527 0.3435 -0.0171 0.4115 23824TIP3 H132981 9.415 8.347 8.438 1.8374 0.9086 -0.0357 23824TIP3 H232982 9.339 8.347 8.569 -1.1376 0.6103 -1.6745 23825TIP3 OH232983 6.258 11.878 0.590 0.2604 -0.1082 -0.6981 23825TIP3 H132984 6.184 11.876 0.651 -0.9628 -0.1862 -2.1282 23825TIP3 H232985 6.285 11.970 0.589 -1.0161 0.2863 -1.5053 23826TIP3 OH232986 1.383 9.518 2.449 0.1173 -0.6764 0.0593 23826TIP3 H132987 1.473 9.516 2.481 0.2161 0.5451 -0.0718 23826TIP3 H232988 1.350 9.603 2.478 -0.5551 -0.5348 -1.0577 23827TIP3 OH232989 3.599 0.712 2.260 0.2416 0.2232 0.0203 23827TIP3 H132990 3.655 0.663 2.199 -0.4891 -0.0089 -0.4770 23827TIP3 H232991 3.623 0.804 2.246 0.9629 0.0855 0.2905 23828TIP3 OH232992 6.349 12.162 9.125 -0.3080 -0.1321 0.0983 23828TIP3 H132993 6.284 12.104 9.084 0.1860 0.8821 -2.3398 23828TIP3 H232994 6.428 12.150 9.072 0.3766 1.3361 0.7187 23829TIP3 OH232995 4.329 3.734 10.001 -0.4698 -0.0169 -0.1352 23829TIP3 H132996 4.240 3.732 10.038 -0.4503 -0.1792 -0.0945 23829TIP3 H232997 4.378 3.792 10.058 -0.1771 -1.0471 0.7028 23830TIP3 OH232998 4.194 3.703 8.931 0.4131 0.5223 0.1416 23830TIP3 H132999 4.236 3.624 8.966 0.6505 0.5653 -0.0363 23830TIP3 H233000 4.266 3.765 8.920 0.5288 0.1716 -1.3675 23831TIP3 OH233001 2.198 6.669 10.672 -0.2749 -0.5869 0.1178 23831TIP3 H133002 2.216 6.622 10.590 0.8827 1.4141 -0.8516 23831TIP3 H233003 2.114 6.633 10.701 -0.7632 -1.3323 -1.9713 23832TIP3 OH233004 0.135 9.500 7.073 -0.0206 -0.0040 -0.1464 23832TIP3 H133005 0.198 9.455 7.015 1.6948 0.4498 1.2779 23832TIP3 H233006 0.096 9.429 7.125 0.6601 -0.1294 0.2049 23833TIP3 OH233007 6.153 10.598 8.789 -0.3747 -0.2045 -0.1662 23833TIP3 H133008 6.206 10.646 8.852 0.8027 2.1894 -2.7305 23833TIP3 H233009 6.211 10.529 8.756 -0.8339 -1.1562 0.9418 23834TIP3 OH233010 7.716 1.991 0.527 0.2265 -0.0381 -0.2092 23834TIP3 H133011 7.721 2.016 0.435 -0.4772 2.1406 0.2689 23834TIP3 H233012 7.791 2.035 0.567 0.5005 -0.9322 0.2696 23835TIP3 OH233013 6.449 5.917 8.557 -0.1599 0.5443 -0.0150 23835TIP3 H133014 6.535 5.892 8.589 0.3817 1.7971 -0.4484 23835TIP3 H233015 6.398 5.835 8.558 0.6069 0.0570 1.5256 23836TIP3 OH233016 0.624 3.862 2.615 0.4597 0.1573 0.1232 23836TIP3 H133017 0.667 3.777 2.615 -0.8816 -0.5416 0.5595 23836TIP3 H233018 0.544 3.849 2.666 0.4222 1.7775 0.5306 23837TIP3 OH233019 0.662 5.386 11.039 -0.5052 0.1116 -0.4279 23837TIP3 H133020 0.631 5.312 0.023 -1.4556 0.9792 0.2896 23837TIP3 H233021 0.716 5.437 0.032 -0.3740 0.3416 -0.7333 23838TIP3 OH233022 6.808 4.546 7.811 0.2810 -0.2544 -0.1297 23838TIP3 H133023 6.784 4.475 7.752 3.6102 -1.3420 -0.4003 23838TIP3 H233024 6.863 4.604 7.759 1.6828 -0.1891 1.3260 23839TIP3 OH233025 11.334 4.404 9.431 -0.3154 -0.1949 0.1061 23839TIP3 H133026 11.267 4.444 9.486 0.7137 -1.2744 2.2879 23839TIP3 H233027 11.414 4.452 9.452 0.1100 -0.6696 -0.4001 23840TIP3 OH233028 9.177 1.505 1.170 -0.1225 0.2808 0.2589 23840TIP3 H133029 9.140 1.418 1.185 0.5977 -0.1689 -0.5161 23840TIP3 H233030 9.130 1.561 1.232 -1.0427 -0.5339 0.3303 23841TIP3 OH233031 8.489 2.137 2.693 0.7196 -0.2893 -0.1341 23841TIP3 H133032 8.434 2.060 2.709 -0.3899 0.7709 1.2779 23841TIP3 H233033 8.484 2.188 2.773 1.9403 0.9781 -0.8221 23842TIP3 OH233034 9.883 7.660 0.806 0.2752 0.0108 -0.3037 23842TIP3 H133035 9.793 7.694 0.796 -0.0159 -0.9273 -1.0605 23842TIP3 H233036 9.899 7.662 0.900 0.0054 1.5522 -0.2665 23843TIP3 OH233037 11.135 9.887 8.905 -0.3365 0.3717 0.2304 23843TIP3 H133038 11.128 9.793 8.890 -0.7524 0.3395 0.6260 23843TIP3 H233039 11.225 9.908 8.882 -0.8261 0.2750 -2.0997 23844TIP3 OH233040 4.626 8.447 2.009 0.7762 -0.2165 0.1799 23844TIP3 H133041 4.638 8.525 2.063 1.7652 -0.3556 0.1863 23844TIP3 H233042 4.671 8.469 1.927 -0.6377 -0.0367 -0.5819 23845TIP3 OH233043 1.851 0.805 2.427 -0.0958 -0.0511 0.6860 23845TIP3 H133044 1.824 0.720 2.393 0.4660 0.8241 -2.1683 23845TIP3 H233045 1.866 0.859 2.350 2.6302 1.7317 2.2727 23846TIP3 OH233046 3.968 8.064 7.228 0.5374 0.1240 0.3489 23846TIP3 H133047 3.958 7.974 7.197 0.3437 -0.7675 2.7883 23846TIP3 H233048 3.893 8.110 7.192 -1.1561 -1.5029 1.6176 23847TIP3 OH233049 12.068 2.637 0.312 -0.0798 0.2390 -0.1041 23847TIP3 H133050 12.008 2.688 0.258 0.2219 0.4327 -0.2587 23847TIP3 H233051 12.155 2.670 0.289 0.1973 -1.0068 -0.9010 23848TIP3 OH233052 10.225 12.118 2.334 -0.1941 0.4739 0.1930 23848TIP3 H133053 10.190 12.102 2.246 0.8941 0.5141 -0.2686 23848TIP3 H233054 10.316 12.144 2.319 -0.2953 1.5541 1.2662 23849TIP3 OH233055 1.465 1.307 10.343 0.4729 -0.2173 0.5071 23849TIP3 H133056 1.530 1.284 10.410 1.7706 1.0116 -0.2708 23849TIP3 H233057 1.505 1.277 10.261 -1.1019 -1.7336 0.2286 23850TIP3 OH233058 11.206 2.885 3.794 -0.2765 -0.0621 -0.0264 23850TIP3 H133059 11.160 2.968 3.785 -0.6381 -0.0985 1.2367 23850TIP3 H233060 11.139 2.819 3.778 -1.1024 -0.1419 3.0413 23851TIP3 OH233061 0.354 7.580 7.416 0.4487 -0.1230 0.0554 23851TIP3 H133062 0.380 7.568 7.324 -1.1921 -1.1414 -0.3290 23851TIP3 H233063 0.288 7.512 7.431 -1.7782 2.0926 0.9684 23852TIP3 OH233064 9.502 1.783 7.077 -0.2450 0.1004 -0.1165 23852TIP3 H133065 9.447 1.705 7.070 -1.1969 0.8419 -1.2942 23852TIP3 H233066 9.450 1.852 7.037 0.7427 1.2650 0.5560 23853TIP3 OH233067 11.688 6.777 2.358 0.1474 -0.0037 0.3294 23853TIP3 H133068 11.731 6.739 2.435 -0.4333 1.6777 1.5577 23853TIP3 H233069 11.633 6.848 2.394 -1.0603 0.0691 -1.5218 23854TIP3 OH233070 7.751 6.439 1.057 -0.0010 0.2589 -0.4244 23854TIP3 H133071 7.750 6.513 0.995 1.5957 -0.2446 -1.1103 23854TIP3 H233072 7.675 6.455 1.114 -0.8381 1.3780 -1.7620 23855TIP3 OH233073 11.612 7.596 6.034 -0.2630 0.6216 -0.0724 23855TIP3 H133074 11.586 7.672 6.087 0.6981 0.1966 1.0575 23855TIP3 H233075 11.706 7.587 6.049 0.1392 0.7009 -2.1897 23856TIP3 OH233076 5.407 9.657 0.678 0.0725 0.2066 0.2369 23856TIP3 H133077 5.428 9.750 0.669 0.6606 0.0926 0.3888 23856TIP3 H233078 5.484 9.619 0.720 -0.2941 -0.2948 0.4597 23857TIP3 OH233079 5.087 1.614 9.341 -0.4077 -0.0748 -0.1505 23857TIP3 H133080 5.033 1.545 9.381 0.9461 -0.2963 1.3928 23857TIP3 H233081 5.044 1.695 9.367 -1.7185 -0.2846 -1.5416 23858TIP3 OH233082 5.826 2.147 9.421 0.6163 0.1951 1.0335 23858TIP3 H133083 5.885 2.075 9.446 0.9163 0.5893 1.4839 23858TIP3 H233084 5.884 2.216 9.391 0.3538 0.4315 1.0688 23859TIP3 OH233085 5.310 6.529 1.127 0.6395 -0.3168 -0.2563 23859TIP3 H133086 5.346 6.459 1.072 -2.2862 -1.4211 -0.9659 23859TIP3 H233087 5.222 6.499 1.150 -0.0348 2.3007 1.0275 23860TIP3 OH233088 7.447 0.645 2.008 0.2949 -0.1849 -0.3623 23860TIP3 H133089 7.496 0.726 1.991 2.3488 -0.8826 1.7727 23860TIP3 H233090 7.487 0.580 1.951 -0.9007 0.0942 -1.5703 23861TIP3 OH233091 9.699 5.023 0.988 -0.1619 -0.3244 0.0650 23861TIP3 H133092 9.752 4.993 1.061 0.5369 0.7258 0.0158 23861TIP3 H233093 9.762 5.044 0.919 -0.4409 2.4415 0.5336 23862TIP3 OH233094 10.849 1.400 7.808 -0.3084 0.3666 0.1959 23862TIP3 H133095 10.889 1.320 7.774 1.1155 1.0829 0.1490 23862TIP3 H233096 10.862 1.395 7.903 -2.9838 -0.9136 0.6134 23863TIP3 OH233097 10.841 1.329 10.122 -0.0755 0.1022 -0.5914 23863TIP3 H133098 10.921 1.369 10.155 0.6845 -1.3704 -0.5199 23863TIP3 H233099 10.790 1.308 10.200 0.7822 -1.4938 -0.4029 23864TIP3 OH233100 11.346 0.260 2.709 0.1724 -0.2611 0.1011 23864TIP3 H133101 11.274 0.224 2.761 -2.1273 2.0839 -1.2144 23864TIP3 H233102 11.379 0.186 2.658 -1.0473 -1.4938 1.0441 23865TIP3 OH233103 11.647 5.660 2.233 -0.3938 -0.8231 0.1610 23865TIP3 H133104 11.654 5.741 2.282 -0.5286 0.5951 -2.0325 23865TIP3 H233105 11.560 5.664 2.193 0.0380 -1.4946 -0.8866 23866TIP3 OH233106 6.185 10.781 1.212 -0.0640 -0.1146 0.1363 23866TIP3 H133107 6.182 10.876 1.199 -0.9677 -0.1271 0.1976 23866TIP3 H233108 6.101 10.759 1.252 0.0661 -0.9691 -0.0322 23867TIP3 OH233109 12.012 7.760 9.222 0.2197 0.0385 0.1243 23867TIP3 H133110 11.945 7.692 9.223 2.6308 -2.5478 2.0678 23867TIP3 H233111 11.986 7.821 9.290 -1.5913 0.7501 -1.1342 23868TIP3 OH233112 11.269 4.193 2.670 -0.0484 0.1882 -0.3100 23868TIP3 H133113 11.247 4.126 2.605 1.0966 -0.0290 -0.4953 23868TIP3 H233114 11.245 4.154 2.754 1.7413 -0.9888 -0.2989 23869TIP3 OH233115 1.094 12.007 2.427 -0.1750 0.0469 0.3979 23869TIP3 H133116 1.040 12.045 2.496 1.6087 -0.1245 1.9820 23869TIP3 H233117 1.138 11.933 2.469 0.8318 -0.1763 -0.9790 23870TIP3 OH233118 11.492 11.665 0.006 0.2188 0.2892 0.2614 23870TIP3 H133119 11.530 11.577 0.011 1.1751 0.7155 0.7216 23870TIP3 H233120 11.543 11.709 11.006 0.3071 0.7526 0.6212 23871TIP3 OH233121 8.811 0.662 8.725 -0.4663 -0.2166 0.3242 23871TIP3 H133122 8.874 0.641 8.655 1.0458 -2.3248 2.1688 23871TIP3 H233123 8.749 0.589 8.723 -0.3549 -0.3433 1.2269 23872TIP3 OH233124 8.039 10.186 9.892 -0.2019 -0.0929 0.5210 23872TIP3 H133125 8.087 10.187 9.809 2.5502 -1.8196 1.9196 23872TIP3 H233126 8.031 10.278 9.916 0.4086 0.3601 -0.9037 23873TIP3 OH233127 2.695 11.477 0.630 0.1768 0.3460 0.0302 23873TIP3 H133128 2.619 11.420 0.646 0.0643 0.0682 -1.3223 23873TIP3 H233129 2.770 11.427 0.662 -0.1630 0.4962 1.1051 23874TIP3 OH233130 0.242 11.143 0.620 0.2631 -0.1008 0.1101 23874TIP3 H133131 0.147 11.152 0.615 0.4113 1.0193 -1.0231 23874TIP3 H233132 0.271 11.215 0.675 0.4393 -0.6908 0.8134 23875TIP3 OH233133 2.667 1.534 3.437 0.6554 -0.0521 -0.1365 23875TIP3 H133134 2.722 1.605 3.406 1.3333 -0.3715 0.3079 23875TIP3 H233135 2.664 1.472 3.364 0.6690 0.0880 -0.2562 23876TIP3 OH233136 5.556 4.795 7.820 -0.4362 -0.0015 -0.0545 23876TIP3 H133137 5.501 4.744 7.880 0.8982 -1.9784 -0.4171 23876TIP3 H233138 5.640 4.803 7.866 -0.2718 0.9016 -0.5035 23877TIP3 OH233139 2.766 6.801 7.367 -0.0246 0.3481 -0.1992 23877TIP3 H133140 2.769 6.873 7.430 1.0955 -0.0553 0.2251 23877TIP3 H233141 2.855 6.796 7.332 -0.0309 -0.9688 -0.0593 23878TIP3 OH233142 5.119 9.059 9.520 -0.5942 -0.1397 0.7637 23878TIP3 H133143 5.033 9.019 9.532 -0.1993 -0.8789 1.1985 23878TIP3 H233144 5.130 9.115 9.598 -0.3697 -0.6304 1.0894 23879TIP3 OH233145 10.198 0.295 1.595 -0.6278 -0.2047 0.4869 23879TIP3 H133146 10.143 0.326 1.667 -1.8814 -2.3220 0.5421 23879TIP3 H233147 10.254 0.228 1.635 -1.4542 -1.5198 -0.5050 23880TIP3 OH233148 5.662 11.295 10.670 0.0163 -0.6394 -0.0941 23880TIP3 H133149 5.569 11.275 10.684 -0.6231 0.8044 -1.9107 23880TIP3 H233150 5.689 11.341 10.749 -0.8843 -0.8488 0.3466 23881TIP3 OH233151 3.294 9.591 10.450 0.2969 0.3579 0.3302 23881TIP3 H133152 3.333 9.679 10.454 1.6431 0.1264 -3.2655 23881TIP3 H233153 3.368 9.531 10.463 -0.7699 -0.3884 3.7508 23882TIP3 OH233154 10.999 9.374 10.630 0.6343 0.3926 -0.1381 23882TIP3 H133155 11.030 9.436 10.564 1.2913 0.1131 -0.1010 23882TIP3 H233156 10.905 9.369 10.616 0.7363 0.4853 -0.9349 23883TIP3 OH233157 5.464 1.265 0.496 -0.0837 0.1495 -0.5039 23883TIP3 H133158 5.393 1.315 0.455 -0.3428 0.0669 -0.1619 23883TIP3 H233159 5.544 1.308 0.467 -0.2942 0.6199 -0.4017 23884TIP3 OH233160 9.143 6.644 0.233 -0.8747 -0.2700 0.5414 23884TIP3 H133161 9.181 6.687 0.310 1.5259 0.4818 -0.9498 23884TIP3 H233162 9.169 6.552 0.241 -0.4932 -0.1618 0.5775 23885TIP3 OH233163 1.453 4.761 9.873 -0.5712 0.5012 -0.0738 23885TIP3 H133164 1.500 4.825 9.818 -2.8365 1.1113 -1.4323 23885TIP3 H233165 1.396 4.715 9.812 -1.5508 -0.3834 1.4520 23886TIP3 OH233166 9.330 8.426 7.802 -0.2599 0.0766 0.4981 23886TIP3 H133167 9.282 8.437 7.720 -0.3058 -0.9736 0.3712 23886TIP3 H233168 9.378 8.508 7.813 -1.3252 0.7690 0.1324 23887TIP3 OH233169 0.759 1.461 0.981 0.5795 0.3548 0.6114 23887TIP3 H133170 0.792 1.524 1.045 3.7216 0.7094 -1.1368 23887TIP3 H233171 0.818 1.386 0.988 -0.5899 -0.6874 -0.1344 23888TIP3 OH233172 11.204 1.869 8.923 -0.2583 0.3092 0.3200 23888TIP3 H133173 11.111 1.886 8.904 -0.1633 -0.3090 -0.7825 23888TIP3 H233174 11.251 1.928 8.864 0.0729 1.0775 1.3199 23889TIP3 OH233175 9.464 10.776 1.726 -0.2416 -0.1225 -0.5290 23889TIP3 H133176 9.437 10.819 1.645 0.8548 -1.7956 -1.8588 23889TIP3 H233177 9.393 10.713 1.744 0.3675 -1.0670 -1.2882 23890TIP3 OH233178 0.789 1.961 0.657 -0.6526 0.1879 -0.1977 23890TIP3 H133179 0.862 1.916 0.614 -1.2111 -2.3628 1.2934 23890TIP3 H233180 0.763 1.902 0.728 -1.7983 2.7388 1.6550 23891TIP3 OH233181 1.568 9.928 8.690 0.9866 -0.1076 0.3273 23891TIP3 H133182 1.618 9.917 8.770 -0.2737 -0.5900 1.0890 23891TIP3 H233183 1.497 9.863 8.697 2.2091 -1.9301 -2.3073 23892TIP3 OH233184 6.508 10.797 0.879 0.0688 -0.2675 -0.1654 23892TIP3 H133185 6.544 10.729 0.936 -1.9930 1.6833 3.8575 23892TIP3 H233186 6.551 10.877 0.907 0.8604 0.5434 -3.3158 23893TIP3 OH233187 7.980 10.375 0.572 -0.1219 0.2464 -0.0723 23893TIP3 H133188 7.895 10.332 0.561 -1.7830 3.5346 -2.1379 23893TIP3 H233189 7.961 10.449 0.630 1.6317 0.3624 0.3874 23894TIP3 OH233190 6.737 1.468 2.320 1.2934 -0.3621 0.0227 23894TIP3 H133191 6.683 1.391 2.336 0.2394 0.2273 -0.6111 23894TIP3 H233192 6.688 1.540 2.358 3.0286 -0.1666 2.0844 23895TIP3 OH233193 7.792 8.833 1.542 0.2087 -0.4555 0.3793 23895TIP3 H133194 7.698 8.819 1.542 -0.0688 1.1316 0.7128 23895TIP3 H233195 7.828 8.761 1.490 -1.3420 -0.1702 -1.1696 23896TIP3 OH233196 8.452 1.982 9.228 0.3314 -0.1229 0.1698 23896TIP3 H133197 8.422 2.031 9.305 0.8969 0.0510 0.2808 23896TIP3 H233198 8.387 2.002 9.161 0.4957 0.6927 0.2472 23897TIP3 OH233199 7.512 6.559 3.094 -0.1045 0.4200 -0.0870 23897TIP3 H133200 7.506 6.653 3.076 -3.3399 0.4180 0.3576 23897TIP3 H233201 7.550 6.554 3.182 -0.9062 1.4051 0.3406 23898TIP3 OH233202 1.245 11.917 8.635 0.0424 0.1157 0.4704 23898TIP3 H133203 1.177 11.909 8.568 0.3463 1.2917 -0.0172 23898TIP3 H233204 1.326 11.928 8.585 0.3439 0.4881 1.0332 23899TIP3 OH233205 5.322 10.769 9.478 -0.0335 -0.7842 0.6674 23899TIP3 H133206 5.312 10.692 9.421 0.0426 0.0324 -0.4916 23899TIP3 H233207 5.380 10.740 9.548 2.2019 -1.0718 -1.1670 23900TIP3 OH233208 9.105 0.438 2.659 -0.6874 0.1377 -0.3156 23900TIP3 H133209 9.021 0.428 2.613 -1.6862 0.8775 1.2343 23900TIP3 H233210 9.081 0.477 2.743 1.2697 0.6504 0.0523 23901TIP3 OH233211 6.319 4.212 7.689 -0.0334 0.5890 -0.0124 23901TIP3 H133212 6.267 4.166 7.755 0.3496 -0.4329 -0.4051 23901TIP3 H233213 6.274 4.295 7.676 -0.1817 0.7578 1.4440 23902TIP3 OH233214 6.735 9.407 9.472 0.5029 -0.4425 0.1173 23902TIP3 H133215 6.807 9.465 9.496 -0.8399 1.7652 -0.9054 23902TIP3 H233216 6.748 9.391 9.379 0.1697 -0.7819 0.1281 23903TIP3 OH233217 2.497 6.925 10.494 0.3564 -0.5188 0.2842 23903TIP3 H133218 2.448 6.900 10.416 -0.6851 -0.6495 0.9594 23903TIP3 H233219 2.546 7.003 10.467 0.3830 -0.8369 -0.6298 23904TIP3 OH233220 4.865 7.377 1.980 0.4739 -0.3524 0.3248 23904TIP3 H133221 4.888 7.470 1.980 -0.3419 -0.1216 1.3224 23904TIP3 H233222 4.797 7.370 1.914 0.2338 -0.1393 0.5425 23905TIP3 OH233223 7.611 10.464 4.072 -0.7501 1.0610 0.4706 23905TIP3 H133224 7.658 10.403 4.016 -3.9792 0.9167 -2.3996 23905TIP3 H233225 7.668 10.475 4.148 1.3924 -3.0964 -0.2333 23906TIP3 OH233226 2.015 7.867 10.930 0.1650 0.3475 -0.3633 23906TIP3 H133227 2.079 7.863 10.860 -0.0398 -1.1721 -0.5002 23906TIP3 H233228 1.977 7.954 10.923 1.0997 0.7002 -1.2722 23907TIP3 OH233229 8.819 10.556 7.183 -0.3989 0.3899 -0.0550 23907TIP3 H133230 8.828 10.651 7.192 -0.8468 0.4454 -0.1992 23907TIP3 H233231 8.760 10.532 7.255 1.0878 -0.0184 1.0877 23908TIP3 OH233232 1.345 2.855 0.671 0.0471 -0.0152 0.0510 23908TIP3 H133233 1.373 2.886 0.585 0.1047 3.5781 1.2287 23908TIP3 H233234 1.423 2.811 0.707 1.4346 2.1786 -0.1328 23909TIP3 OH233235 9.721 4.982 10.596 -0.1066 -0.1562 0.2971 23909TIP3 H133236 9.789 5.050 10.604 0.2340 0.0160 -2.6472 23909TIP3 H233237 9.766 4.901 10.617 0.2335 0.2372 1.1401 23910TIP3 OH233238 1.838 10.445 10.967 -0.3646 0.3826 -0.2118 23910TIP3 H133239 1.754 10.489 10.958 0.4232 2.4461 1.7278 23910TIP3 H233240 1.866 10.463 11.057 1.5063 -1.4634 -0.3356 23911TIP3 OH233241 1.109 7.664 9.191 -0.0266 -0.0518 0.1565 23911TIP3 H133242 1.086 7.726 9.260 2.9409 1.9454 -0.4883 23911TIP3 H233243 1.115 7.580 9.235 -0.2870 0.7953 1.8977 23912TIP3 OH233244 1.874 2.732 3.894 -0.4107 0.7266 -0.0364 23912TIP3 H133245 1.796 2.754 3.842 -1.3401 0.6846 1.2947 23912TIP3 H233246 1.914 2.817 3.913 0.2311 0.7161 -1.2072 23913TIP3 OH233247 5.702 6.579 2.121 -0.0746 -0.4550 -0.4133 23913TIP3 H133248 5.739 6.604 2.205 -0.4078 -0.5328 -0.2397 23913TIP3 H233249 5.777 6.548 2.070 0.1697 -0.1470 -0.2444 23914TIP3 OH233250 8.621 2.519 2.010 0.0036 -0.0764 -0.5670 23914TIP3 H133251 8.628 2.612 2.029 0.2529 -0.1877 -0.1000 23914TIP3 H233252 8.705 2.495 1.972 0.7974 -0.5792 1.4028 23915TIP3 OH233253 5.713 4.469 10.511 -0.7286 0.1663 0.1437 23915TIP3 H133254 5.720 4.383 10.552 -0.1444 1.2342 2.4475 23915TIP3 H233255 5.705 4.450 10.417 0.6512 -2.3495 0.4372 23916TIP3 OH233256 8.519 9.244 10.225 -0.4245 -0.5371 -0.2727 23916TIP3 H133257 8.538 9.330 10.186 0.2326 -1.0390 -1.0723 23916TIP3 H233258 8.475 9.195 10.155 -0.8198 -0.8549 0.1914 23917TIP3 OH233259 0.646 4.700 2.349 0.1552 -0.0264 0.1695 23917TIP3 H133260 0.717 4.757 2.380 1.6405 -2.2748 1.1630 23917TIP3 H233261 0.653 4.703 2.253 -0.2718 1.9504 0.1651 23918TIP3 OH233262 4.821 10.201 1.185 -0.0562 0.0155 -0.3405 23918TIP3 H133263 4.734 10.161 1.176 -0.2826 0.3676 0.2493 23918TIP3 H233264 4.845 10.226 1.095 0.0884 -1.4122 -0.7188 23919TIP3 OH233265 9.191 0.241 1.693 0.8032 0.0008 0.5049 23919TIP3 H133266 9.125 0.234 1.624 1.3222 1.0911 -0.1312 23919TIP3 H233267 9.147 0.211 1.772 0.3723 -1.8577 -0.3921 23920TIP3 OH233268 1.293 5.903 2.771 -0.6205 -0.0058 0.9891 23920TIP3 H133269 1.274 5.833 2.708 1.6937 0.3054 -0.1609 23920TIP3 H233270 1.228 5.890 2.841 -1.6461 -1.9425 -0.2162 23921TIP3 OH233271 6.763 0.386 1.750 0.2961 -0.3518 0.2955 23921TIP3 H133272 6.846 0.339 1.751 0.2070 -0.5324 -0.4338 23921TIP3 H233273 6.697 0.318 1.764 0.3249 -0.0128 2.5723 23922TIP3 OH233274 5.693 9.590 3.303 0.1644 -0.0920 -1.0300 23922TIP3 H133275 5.681 9.501 3.270 0.2322 0.1045 -1.5982 23922TIP3 H233276 5.608 9.614 3.341 0.2618 -0.5387 -0.5211 23923TIP3 OH233277 10.465 10.647 8.513 0.0734 0.0571 -0.1853 23923TIP3 H133278 10.530 10.716 8.521 -0.3166 0.3707 0.3371 23923TIP3 H233279 10.477 10.613 8.425 1.1068 -0.0549 -0.0164 23924TIP3 OH233280 1.391 10.990 0.329 0.1468 -0.1850 0.1609 23924TIP3 H133281 1.421 11.061 0.273 0.6457 -0.0799 0.5539 23924TIP3 H233282 1.463 10.926 0.328 -0.2512 -0.6382 -0.1007 23925TIP3 OH233283 5.859 0.128 10.446 -0.4684 -0.0148 0.0391 23925TIP3 H133284 5.937 0.073 10.444 -0.5178 -0.0695 -0.7206 23925TIP3 H233285 5.891 0.217 10.435 -0.4754 0.0012 0.1524 23926TIP3 OH233286 8.771 9.054 1.284 -0.2221 0.2568 -0.0259 23926TIP3 H133287 8.800 9.035 1.373 -1.2613 0.9922 0.4920 23926TIP3 H233288 8.825 8.998 1.228 1.0618 0.4402 1.0001 23927TIP3 OH233289 0.102 9.489 3.292 -0.1280 -0.1291 -0.3857 23927TIP3 H133290 0.164 9.416 3.289 0.8828 0.6884 -0.1605 23927TIP3 H233291 0.094 9.509 3.385 1.3293 1.4237 -0.5433 23928TIP3 OH233292 11.030 7.818 10.629 0.5179 -0.1911 -0.5745 23928TIP3 H133293 11.088 7.748 10.658 -1.5586 -1.0762 1.7610 23928TIP3 H233294 11.024 7.806 10.534 2.5089 -1.3149 -0.6055 23929TIP3 OH233295 4.254 1.582 0.344 0.4304 -0.2912 -0.1867 23929TIP3 H133296 4.202 1.509 0.378 0.6798 -1.2949 -1.8576 23929TIP3 H233297 4.278 1.555 0.255 1.5374 1.3213 -0.4162 23930TIP3 OH233298 3.823 2.197 8.817 -0.0048 -0.3276 0.0022 23930TIP3 H133299 3.759 2.129 8.794 -0.3713 -0.4644 1.2894 23930TIP3 H233300 3.883 2.153 8.878 -0.2284 0.4671 0.8228 23931TIP3 OH233301 7.444 3.988 10.996 -0.8091 0.2974 0.0836 23931TIP3 H133302 7.374 4.053 11.003 -0.5983 0.5423 -0.0805 23931TIP3 H233303 7.459 3.979 10.902 1.7531 2.8236 0.0957 23932TIP3 OH233304 3.452 8.312 9.625 -0.1235 0.4271 0.0298 23932TIP3 H133305 3.372 8.268 9.656 0.5217 -0.6027 0.2709 23932TIP3 H233306 3.439 8.404 9.649 -0.6891 0.0635 1.2046 23933TIP3 OH233307 2.022 4.696 2.375 0.9568 -0.3217 -0.6376 23933TIP3 H133308 1.927 4.687 2.373 1.0225 -1.0135 -0.5786 23933TIP3 H233309 2.051 4.642 2.448 1.3696 0.1618 -0.4355 23934TIP3 OH233310 6.378 10.700 9.846 -0.2461 -0.6932 0.1580 23934TIP3 H133311 6.384 10.605 9.841 -2.1589 -0.8574 0.2410 23934TIP3 H233312 6.404 10.722 9.936 1.4167 -0.9814 -0.2211 23935TIP3 OH233313 8.086 10.676 10.100 -0.0820 0.0759 0.5322 23935TIP3 H133314 8.126 10.718 10.024 0.7220 -0.6556 0.5446 23935TIP3 H233315 8.159 10.644 10.151 -0.6298 0.2757 1.4686 23936TIP3 OH233316 9.900 11.387 0.667 0.3571 -0.3346 -0.6927 23936TIP3 H133317 9.815 11.357 0.634 0.8280 -0.5605 -1.7354 23936TIP3 H233318 9.921 11.463 0.613 0.4195 0.2692 0.1570 23937TIP3 OH233319 9.356 9.476 9.769 0.2382 -0.0930 -0.0808 23937TIP3 H133320 9.433 9.531 9.787 1.5730 -2.2028 1.1919 23937TIP3 H233321 9.342 9.484 9.675 1.6143 0.8871 -0.2421 23938TIP3 OH233322 6.870 4.760 1.227 0.3141 -0.3289 -0.1539 23938TIP3 H133323 6.838 4.802 1.306 1.7315 -1.1644 0.8997 23938TIP3 H233324 6.811 4.791 1.158 -0.6165 0.8329 1.1161 23939TIP3 OH233325 9.425 5.594 3.600 0.2855 -0.5359 -0.1653 23939TIP3 H133326 9.435 5.500 3.585 -0.6831 -0.3641 -2.2467 23939TIP3 H233327 9.344 5.618 3.554 -0.4251 1.0359 1.7669 23940TIP3 OH233328 0.678 10.554 0.246 -0.2610 -0.2504 -0.5327 23940TIP3 H133329 0.692 10.464 0.275 0.3018 0.4029 1.3368 23940TIP3 H233330 0.734 10.564 0.169 0.9029 -1.0355 0.1920 23941TIP3 OH233331 8.831 4.215 1.238 -0.3661 0.3475 -0.0350 23941TIP3 H133332 8.880 4.195 1.158 1.3581 -1.6720 1.4112 23941TIP3 H233333 8.826 4.132 1.285 -1.1300 1.4877 2.0605 23942TIP3 OH233334 8.646 5.052 0.119 -0.0858 -0.1158 -0.2989 23942TIP3 H133335 8.668 5.044 0.211 -1.5469 -0.5522 0.0287 23942TIP3 H233336 8.608 5.140 0.111 0.5694 0.1454 -0.6086 23943TIP3 OH233337 7.225 10.027 10.850 -0.5798 -0.2292 0.0185 23943TIP3 H133338 7.173 9.961 10.897 0.3726 -3.1607 -2.6655 23943TIP3 H233339 7.252 9.983 10.770 0.4457 3.4334 -1.8539 23944TIP3 OH233340 1.768 2.845 10.782 0.6643 -0.5349 -0.3091 23944TIP3 H133341 1.797 2.814 10.867 1.6015 -0.9663 -0.7726 23944TIP3 H233342 1.713 2.774 10.748 0.5113 -0.4784 -0.1805 23945TIP3 OH233343 0.686 0.026 10.161 -0.1631 0.1875 0.6792 23945TIP3 H133344 0.617 0.080 10.124 -0.4872 -1.9321 -2.1533 23945TIP3 H233345 0.640 12.117 10.196 0.6183 -0.7506 -0.2734 23946TIP3 OH233346 10.648 9.450 9.550 -0.3849 0.4032 0.6660 23946TIP3 H133347 10.655 9.521 9.613 -0.2688 0.5960 0.4375 23946TIP3 H233348 10.625 9.493 9.468 -1.3582 0.0728 0.7538 23947TIP3 OH233349 2.327 7.410 10.448 -0.3177 -0.1903 0.3586 23947TIP3 H133350 2.413 7.419 10.489 -0.3191 0.7887 0.1666 23947TIP3 H233351 2.316 7.316 10.437 1.1008 -0.3064 -0.3659 23948TIP3 OH233352 5.008 3.547 10.064 0.7763 -0.0218 -0.3125 23948TIP3 H133353 5.063 3.543 10.142 -0.9160 0.8932 0.9718 23948TIP3 H233354 4.926 3.505 10.090 0.7671 -1.3076 -2.1702 23949TIP3 OH233355 10.111 8.937 6.959 -0.3109 -0.2704 0.1897 23949TIP3 H133356 10.141 8.875 6.892 0.4366 0.4115 -0.1321 23949TIP3 H233357 10.063 8.883 7.022 -1.4337 -0.8659 -1.1219 23950TIP3 OH233358 11.839 1.171 2.783 -0.5323 0.1939 -0.7746 23950TIP3 H133359 11.922 1.151 2.826 -0.6035 -1.5367 -1.3898 23950TIP3 H233360 11.841 1.122 2.701 -1.4574 1.4785 -1.6035 23951TIP3 OH233361 2.259 8.264 1.259 -0.6283 -0.3868 -0.0758 23951TIP3 H133362 2.280 8.188 1.205 0.1671 -0.0155 -0.2991 23951TIP3 H233363 2.177 8.298 1.222 -0.7084 -0.8153 -0.3046 23952TIP3 OH233364 4.209 7.952 1.683 -0.3704 0.5154 0.5905 23952TIP3 H133365 4.119 7.975 1.664 0.3650 2.7619 -0.5132 23952TIP3 H233366 4.208 7.857 1.693 -2.7302 0.4278 0.0491 23953TIP3 OH233367 7.118 7.542 0.501 -0.0055 -0.0405 -0.2284 23953TIP3 H133368 7.150 7.613 0.445 0.4427 1.5591 1.9086 23953TIP3 H233369 7.131 7.463 0.450 0.2288 1.3231 -2.4104 23954TIP3 OH233370 9.431 11.910 10.282 -1.3749 -0.0552 -0.5553 23954TIP3 H133371 9.384 11.968 10.342 -0.5390 -0.1779 0.2454 23954TIP3 H233372 9.517 11.898 10.323 -1.3447 -1.4332 -0.9789 23955TIP3 OH233373 9.401 8.301 1.777 -0.3235 0.2737 -0.9070 23955TIP3 H133374 9.491 8.320 1.802 0.5828 -2.8722 -1.4281 23955TIP3 H233375 9.375 8.377 1.724 1.3282 2.0708 0.6997 23956TIP3 OH233376 5.571 6.228 10.695 -0.4282 0.4482 0.5675 23956TIP3 H133377 5.645 6.288 10.700 -0.6315 0.9470 -1.5812 23956TIP3 H233378 5.510 6.261 10.761 -0.0665 1.9567 0.1928 23957TIP3 OH233379 6.550 9.743 9.780 0.2329 0.6501 -0.3515 23957TIP3 H133380 6.470 9.755 9.728 -0.0372 -0.0289 -0.0995 23957TIP3 H233381 6.611 9.807 9.744 -0.5663 1.4915 -0.2514 23958TIP3 OH233382 6.413 6.886 2.071 -0.0465 -0.1897 -0.0365 23958TIP3 H133383 6.438 6.891 1.979 0.1821 -1.5924 -0.0715 23958TIP3 H233384 6.438 6.798 2.098 -1.1676 -0.2026 1.0593 23959TIP3 OH233385 1.476 2.546 3.010 0.5495 0.0830 -0.2287 23959TIP3 H133386 1.424 2.544 3.090 0.1335 0.1658 -0.4969 23959TIP3 H233387 1.444 2.623 2.962 -0.3293 -0.8716 -1.2290 23960TIP3 OH233388 5.888 10.292 10.725 0.5296 0.1130 0.3188 23960TIP3 H133389 5.854 10.339 10.649 -0.5606 0.2002 0.8387 23960TIP3 H233390 5.941 10.221 10.688 1.2913 1.0747 -0.4825 23961TIP3 OH233391 10.311 1.107 7.331 0.1357 0.2606 0.0869 23961TIP3 H133392 10.301 1.135 7.421 -0.9016 0.8586 -0.2013 23961TIP3 H233393 10.229 1.062 7.310 -0.5027 1.9029 -1.1575 23962TIP3 OH233394 5.353 11.348 9.585 -0.2938 -0.3443 -0.5267 23962TIP3 H133395 5.380 11.267 9.540 0.8801 0.3093 -1.0512 23962TIP3 H233396 5.263 11.331 9.612 -0.2467 -1.6392 -1.0827 23963TIP3 OH233397 6.289 9.255 10.808 -0.1146 0.2318 0.3914 23963TIP3 H133398 6.218 9.247 10.871 -0.9644 -1.7324 -0.7052 23963TIP3 H233399 6.338 9.173 10.816 1.7994 1.3643 0.8085 23964TIP3 OH233400 11.668 11.050 2.521 0.5155 0.3801 0.2388 23964TIP3 H133401 11.650 11.073 2.430 -1.5473 -1.4357 0.1203 23964TIP3 H233402 11.625 11.118 2.572 -0.2380 0.1910 -0.1341 23965TIP3 OH233403 8.188 9.030 0.283 -0.3924 -0.3231 -0.3753 23965TIP3 H133404 8.197 9.106 0.340 1.5913 -1.3323 0.7861 23965TIP3 H233405 8.271 9.027 0.234 -1.0026 -0.9627 -1.4050 23966TIP3 OH233406 11.448 5.968 2.506 -0.0278 -0.1735 0.7245 23966TIP3 H133407 11.435 5.893 2.448 -2.2395 1.4318 -1.0559 23966TIP3 H233408 11.399 5.946 2.585 -2.6702 0.2449 -0.6932 23967TIP3 OH233409 8.717 0.699 1.923 -0.1816 -0.3864 -0.0077 23967TIP3 H133410 8.652 0.764 1.895 0.3581 0.7757 1.3159 23967TIP3 H233411 8.802 0.738 1.900 0.1220 -1.6440 -1.2134 23968TIP3 OH233412 1.762 8.536 8.240 -0.5200 0.0342 0.4421 23968TIP3 H133413 1.818 8.551 8.316 2.4252 1.6833 -1.8166 23968TIP3 H233414 1.700 8.609 8.240 -1.5094 -0.7531 1.9237 23969TIP3 OH233415 5.887 7.981 2.135 0.6647 0.6338 -0.0173 23969TIP3 H133416 5.872 7.887 2.122 1.9870 0.3556 0.3523 23969TIP3 H233417 5.849 7.999 2.221 1.2535 0.2232 0.3358 23970TIP3 OH233418 5.369 10.543 1.337 -0.2209 0.1477 0.2444 23970TIP3 H133419 5.441 10.483 1.354 0.5344 0.8483 -0.3568 23970TIP3 H233420 5.318 10.502 1.268 0.9890 0.7325 -1.0323 23971TIP3 OH233421 11.224 11.903 10.474 -0.5276 -0.0804 -0.6873 23971TIP3 H133422 11.157 11.902 10.543 -0.4714 -0.4451 -0.6354 23971TIP3 H233423 11.175 11.886 10.393 -0.2136 -2.9885 -0.3764 23972TIP3 OH233424 8.598 3.754 10.888 -0.7913 0.0116 -0.2158 23972TIP3 H133425 8.530 3.791 10.832 -0.4751 -0.3731 -0.8654 23972TIP3 H233426 8.654 3.704 10.828 -1.5936 -2.1302 0.7029 23973TIP3 OH233427 4.715 9.883 1.830 -0.1065 0.1246 0.3283 23973TIP3 H133428 4.651 9.845 1.770 0.3602 -0.5861 0.2595 23973TIP3 H233429 4.664 9.937 1.890 -0.7614 -0.3713 0.2240 23974TIP3 OH233430 8.865 11.558 1.287 0.1258 0.3593 -0.0484 23974TIP3 H133431 8.836 11.575 1.197 1.2355 0.6102 -0.3743 23974TIP3 H233432 8.804 11.607 1.341 -0.6532 0.0786 -0.6528 23975TIP3 OH233433 7.644 10.459 8.520 -0.0555 -0.1873 0.2875 23975TIP3 H133434 7.646 10.550 8.550 0.4309 -0.5942 1.5452 23975TIP3 H233435 7.555 10.429 8.540 -0.7220 0.4250 -1.5200 23976TIP3 OH233436 11.371 11.402 0.865 -0.1837 -0.2619 0.0621 23976TIP3 H133437 11.416 11.323 0.833 -0.7277 0.3190 -2.3351 23976TIP3 H233438 11.441 11.465 0.880 0.1913 -0.9362 1.3026 23977TIP3 OH233439 5.878 10.361 1.989 0.7084 -0.2054 -0.4500 23977TIP3 H133440 5.927 10.322 2.062 0.2956 1.5552 0.8310 23977TIP3 H233441 5.906 10.453 1.988 0.1783 -0.0371 -2.0902 23978TIP3 OH233442 0.904 7.821 9.813 -0.0012 0.4221 0.1977 23978TIP3 H133443 0.896 7.877 9.890 0.8326 1.6816 -0.6183 23978TIP3 H233444 0.979 7.855 9.765 -1.7569 1.0464 -2.2825 23979TIP3 OH233445 12.149 10.397 1.361 0.3953 -0.5614 0.0877 23979TIP3 H133446 0.067 10.402 1.319 0.4299 1.2242 0.3051 23979TIP3 H233447 12.114 10.312 1.334 1.3113 -0.3838 -1.8037 23980TIP3 OH233448 3.473 11.026 0.909 -0.0345 -0.2504 -0.6668 23980TIP3 H133449 3.516 10.965 0.849 -2.2372 -0.5138 -2.1285 23980TIP3 H233450 3.458 10.975 0.989 1.4361 -0.4298 -0.4881 23981TIP3 OH233451 0.919 3.810 0.678 -0.0888 1.1060 0.2838 23981TIP3 H133452 0.837 3.765 0.698 0.9628 -1.0876 -0.0640 23981TIP3 H233453 0.901 3.856 0.596 -0.4322 -1.0090 -0.8923 23982TIP3 OH233454 3.985 3.212 9.793 0.1240 -0.4908 0.2741 23982TIP3 H133455 4.024 3.125 9.792 0.0769 -0.5082 -0.2227 23982TIP3 H233456 3.891 3.196 9.784 0.0424 -0.4248 0.9650 23983TIP3 OH233457 11.597 0.604 1.484 0.0055 0.4864 0.4176 23983TIP3 H133458 11.613 0.584 1.576 0.4821 1.2136 0.4970 23983TIP3 H233459 11.681 0.590 1.441 -0.1711 0.3270 0.1181 23984TIP3 OH233460 4.539 11.593 2.288 -0.1946 -0.1905 -0.2919 23984TIP3 H133461 4.516 11.546 2.208 -2.3829 -0.8188 0.6141 23984TIP3 H233462 4.465 11.577 2.347 -0.9074 3.9190 0.2930 23985TIP3 OH233463 0.738 10.968 0.131 0.3640 -0.2416 0.1430 23985TIP3 H133464 0.773 10.942 0.046 0.3073 0.4254 -0.0878 23985TIP3 H233465 0.816 10.978 0.186 0.4153 -0.4703 0.1122 23986TIP3 OH233466 2.046 10.370 7.065 0.4495 0.3379 0.2328 23986TIP3 H133467 2.030 10.440 7.002 0.1006 -0.8188 -0.9978 23986TIP3 H233468 1.959 10.335 7.085 0.7650 -1.0492 -0.7170 23987TIP3 OH233469 11.243 4.598 9.056 0.2015 -0.3375 0.1602 23987TIP3 H133470 11.236 4.664 9.125 -0.2524 -0.2325 0.0182 23987TIP3 H233471 11.219 4.645 8.976 -0.7104 -0.8205 0.1412 23988TIP3 OH233472 2.987 3.667 2.907 0.1228 0.4606 -0.0465 23988TIP3 H133473 3.046 3.626 2.844 2.0833 3.2753 -0.2464 23988TIP3 H233474 2.907 3.683 2.858 0.4525 -0.2392 -0.8477 23989TIP3 OH233475 10.081 5.636 1.485 0.2004 0.4393 0.1263 23989TIP3 H133476 10.051 5.726 1.498 -0.9374 0.0589 0.2259 23989TIP3 H233477 10.091 5.601 1.573 -2.6911 -0.5687 0.1771 23990TIP3 OH233478 8.590 8.321 0.175 0.2147 -0.7530 -0.1186 23990TIP3 H133479 8.593 8.264 0.098 0.7883 0.7307 -1.2615 23990TIP3 H233480 8.573 8.408 0.138 2.2454 0.2923 1.2485 23991TIP3 OH233481 11.634 5.723 6.534 0.1162 -0.0758 -0.1142 23991TIP3 H133482 11.621 5.709 6.628 0.5093 1.5173 0.1986 23991TIP3 H233483 11.725 5.752 6.527 -0.6699 2.4860 -0.6378 23992TIP3 OH233484 7.073 10.313 3.517 -0.4279 -0.2274 0.2296 23992TIP3 H133485 7.146 10.324 3.578 -0.2198 0.4963 -0.1435 23992TIP3 H233486 7.090 10.229 3.475 1.0508 0.6167 -0.9605 23993TIP3 OH233487 8.530 4.172 10.573 0.6682 0.1578 -0.4227 23993TIP3 H133488 8.476 4.224 10.633 0.2615 -1.4712 0.6956 23993TIP3 H233489 8.515 4.210 10.487 -2.0177 0.0110 -0.1008 23994TIP3 OH233490 7.176 3.355 3.147 0.4485 0.4751 -0.0549 23994TIP3 H133491 7.134 3.433 3.112 -1.1982 -0.1229 0.4894 23994TIP3 H233492 7.148 3.351 3.239 0.6469 -0.6469 -0.0232 23995TIP3 OH233493 1.308 0.412 8.194 0.3542 -0.0043 0.0895 23995TIP3 H133494 1.224 0.417 8.150 1.3772 -0.8615 -2.1154 23995TIP3 H233495 1.300 0.338 8.254 -0.9282 0.9075 1.0928 23996TIP3 OH233496 8.458 4.366 10.337 -0.1240 0.5552 0.7607 23996TIP3 H133497 8.446 4.290 10.281 -1.5641 1.6289 -0.4544 23996TIP3 H233498 8.551 4.388 10.329 0.9650 -2.4927 3.1236 23997TIP3 OH233499 2.917 4.685 10.006 -1.2770 0.0395 -0.6626 23997TIP3 H133500 2.950 4.700 9.917 -1.2712 -0.5037 -0.7531 23997TIP3 H233501 2.941 4.764 10.054 -0.0921 -0.2242 -0.7964 23998TIP3 OH233502 6.682 4.570 9.459 -0.2023 0.6755 0.0297 23998TIP3 H133503 6.664 4.659 9.489 2.4669 1.3410 -0.0845 23998TIP3 H233504 6.702 4.580 9.366 -0.2221 -0.1240 -0.0701 23999TIP3 OH233505 1.422 2.230 10.225 0.0209 -0.3116 -0.0961 23999TIP3 H133506 1.411 2.136 10.213 -1.2423 -0.0663 -1.1142 23999TIP3 H233507 1.333 2.265 10.220 0.2905 0.7933 1.8149 24000TIP3 OH233508 0.772 1.280 10.487 0.0831 -0.4509 0.2478 24000TIP3 H133509 0.790 1.255 10.578 -0.9818 2.0532 1.2423 24000TIP3 H233510 0.810 1.368 10.478 -1.1545 -0.0155 -1.2433 24001TIP3 OH233511 2.297 8.226 0.959 0.2190 0.1926 0.1432 24001TIP3 H133512 2.308 8.318 0.985 0.3011 0.0904 0.4743 24001TIP3 H233513 2.242 8.230 0.881 -2.8510 0.3159 2.1595 24002TIP3 OH233514 8.567 9.787 10.056 -0.3533 -0.3191 0.8397 24002TIP3 H133515 8.592 9.853 10.120 0.7144 -0.5429 0.6681 24002TIP3 H233516 8.605 9.816 9.974 -0.2896 -0.8979 0.6575 24003TIP3 OH233517 6.292 10.119 10.579 -0.4638 0.9350 -0.5237 24003TIP3 H133518 6.313 10.163 10.496 0.4722 1.3768 -0.0671 24003TIP3 H233519 6.356 10.154 10.641 -0.1925 -0.5220 0.0403 24004TIP3 OH233520 9.149 7.616 9.252 -0.1089 -0.5156 -0.2025 24004TIP3 H133521 9.200 7.663 9.185 -1.0814 1.1226 0.1586 24004TIP3 H233522 9.183 7.649 9.335 -1.2662 0.0704 0.0484 24005TIP3 OH233523 1.580 4.267 7.997 -0.0366 0.7846 0.3098 24005TIP3 H133524 1.657 4.233 8.043 -1.3738 -1.9100 0.7313 24005TIP3 H233525 1.528 4.309 8.066 1.6315 4.0420 -0.2166 24006TIP3 OH233526 7.670 10.029 9.742 -0.1294 0.1481 -0.3777 24006TIP3 H133527 7.629 10.060 9.662 1.0853 -0.4165 -1.2563 24006TIP3 H233528 7.738 9.968 9.712 0.0357 -0.4467 1.1021 24007TIP3 OH233529 0.498 5.254 2.782 -0.3665 0.1195 -0.1984 24007TIP3 H133530 0.420 5.208 2.813 -1.2950 0.7368 -1.5092 24007TIP3 H233531 0.478 5.347 2.795 1.0944 0.2505 1.5301 24008TIP3 OH233532 5.630 11.777 0.843 0.4138 0.2821 0.1172 24008TIP3 H133533 5.595 11.845 0.901 2.3532 0.9382 0.6225 24008TIP3 H233534 5.674 11.716 0.901 2.4734 0.9971 -0.5960 24009TIP3 OH233535 5.553 4.747 2.867 -0.1980 0.5813 0.1378 24009TIP3 H133536 5.553 4.723 2.774 0.0320 0.2875 0.2117 24009TIP3 H233537 5.496 4.824 2.872 -0.0706 0.7056 -0.2734 24010TIP3 OH233538 1.638 1.843 3.195 -0.4761 0.1814 -1.0099 24010TIP3 H133539 1.660 1.858 3.287 0.2475 -0.5643 -1.0373 24010TIP3 H233540 1.653 1.927 3.152 -2.4944 1.0107 -0.1717 24011TIP3 OH233541 3.200 5.469 9.905 -0.2346 0.0739 0.4766 24011TIP3 H133542 3.214 5.541 9.844 -0.9410 -1.7697 -2.0473 24011TIP3 H233543 3.108 5.477 9.931 -0.8439 -0.8758 -1.2438 24012TIP3 OH233544 5.325 8.621 1.769 0.6103 0.0156 0.0276 24012TIP3 H133545 5.373 8.542 1.794 1.6609 0.8341 0.7006 24012TIP3 H233546 5.392 8.683 1.742 -0.3122 0.0723 -2.4204 24013TIP3 OH233547 8.064 4.235 9.167 0.1636 0.3115 0.1963 24013TIP3 H133548 8.054 4.224 9.262 -2.1643 2.0289 0.2209 24013TIP3 H233549 8.158 4.249 9.155 0.9197 -2.4415 1.8747 24014TIP3 OH233550 2.392 4.376 7.634 0.5284 0.2089 -0.6707 24014TIP3 H133551 2.437 4.362 7.717 -1.0568 0.2734 0.2439 24014TIP3 H233552 2.342 4.457 7.648 1.1618 0.8737 -2.1143 24015TIP3 OH233553 1.159 3.658 0.741 -0.1221 -0.3598 0.2846 24015TIP3 H133554 1.072 3.622 0.722 0.5409 -2.8575 1.6181 24015TIP3 H233555 1.195 3.679 0.654 -2.1038 1.0596 -0.2856 24016TIP3 OH233556 5.615 9.099 8.061 -0.3091 -0.0560 0.2873 24016TIP3 H133557 5.621 9.194 8.060 1.9986 -0.1479 -1.5333 24016TIP3 H233558 5.654 9.073 8.145 -1.3542 0.5708 0.9930 24017TIP3 OH233559 1.935 11.717 2.914 -0.0986 -0.0095 -0.1836 24017TIP3 H133560 1.876 11.671 2.975 -1.0445 -0.5934 -1.4979 24017TIP3 H233561 1.890 11.798 2.892 -0.1856 -0.2205 -0.8031 24018TIP3 OH233562 1.057 2.563 2.524 -0.0970 0.7206 -0.0370 24018TIP3 H133563 1.133 2.561 2.466 0.2226 1.9546 0.3166 24018TIP3 H233564 0.987 2.602 2.471 0.2021 1.8712 0.3795 24019TIP3 OH233565 5.500 4.454 8.694 0.1779 -0.5220 0.5084 24019TIP3 H133566 5.546 4.486 8.617 -0.8162 -0.1156 0.0654 24019TIP3 H233567 5.418 4.418 8.661 -0.3050 -0.2650 1.3776 24020TIP3 OH233568 5.259 4.166 10.280 -0.0602 0.0389 0.1298 24020TIP3 H133569 5.314 4.227 10.231 0.1496 0.3690 0.7511 24020TIP3 H233570 5.322 4.105 10.320 -0.2540 -0.4473 -0.3130 24021TIP3 OH233571 5.012 0.537 9.374 0.3224 0.1375 0.1242 24021TIP3 H133572 5.073 0.490 9.317 -0.9680 -0.4668 -0.8225 24021TIP3 H233573 4.983 0.612 9.322 -1.7760 -1.0658 -0.5568 24022TIP3 OH233574 9.171 1.934 2.920 -0.1253 0.0596 -0.3778 24022TIP3 H133575 9.181 2.021 2.882 -0.0682 -0.1332 -0.8065 24022TIP3 H233576 9.260 1.903 2.934 -0.1072 -0.5663 -1.7012 24023TIP3 OH233577 7.568 3.011 1.301 -0.1155 0.6155 -0.2614 24023TIP3 H133578 7.531 3.091 1.339 1.2974 0.9939 0.3745 24023TIP3 H233579 7.644 3.041 1.251 0.8085 -0.3626 0.4915 24024TIP3 OH233580 9.862 0.782 9.795 0.0115 -0.2312 0.4918 24024TIP3 H133581 9.843 0.688 9.786 0.6277 -0.5910 2.3080 24024TIP3 H233582 9.786 0.817 9.840 -0.7050 0.4026 -1.1438 24025TIP3 OH233583 4.630 7.043 1.194 0.4100 -0.0092 0.2951 24025TIP3 H133584 4.538 7.050 1.166 1.1408 -1.3012 -2.9390 24025TIP3 H233585 4.662 7.133 1.194 -0.3544 0.2819 -0.6497 24026TIP3 OH233586 9.053 6.169 10.543 -0.2367 0.3701 -0.3939 24026TIP3 H133587 9.076 6.135 10.457 -0.1626 2.8110 -1.4131 24026TIP3 H233588 9.115 6.127 10.603 -0.1503 -1.2019 -1.5258 24027TIP3 OH233589 11.744 12.099 1.612 -0.9189 -0.3230 0.5310 24027TIP3 H133590 11.790 12.165 1.664 -0.0512 -1.4322 1.2450 24027TIP3 H233591 11.659 12.090 1.656 -1.0980 0.3980 0.3459 24028TIP3 OH233592 0.680 1.861 1.297 -0.2709 0.2829 -0.4751 24028TIP3 H133593 0.713 1.918 1.367 1.1916 -0.9031 -0.1493 24028TIP3 H233594 0.664 1.919 1.224 0.7973 1.1843 -0.0190 24029TIP3 OH233595 5.565 5.127 2.756 -0.0287 -0.0186 -0.2113 24029TIP3 H133596 5.478 5.126 2.797 -0.1887 0.3471 -0.5409 24029TIP3 H233597 5.604 5.043 2.780 0.5492 0.8348 2.1556 24030TIP3 OH233598 3.318 11.014 8.468 -0.2250 0.5007 0.1300 24030TIP3 H133599 3.405 11.052 8.482 2.1765 -2.7173 -3.8158 24030TIP3 H233600 3.280 11.068 8.398 -1.2005 1.4754 1.3705 24031TIP3 OH233601 8.153 1.283 0.313 0.6327 -0.0644 -0.1906 24031TIP3 H133602 8.191 1.198 0.293 1.3419 0.8530 -3.2238 24031TIP3 H233603 8.126 1.318 0.228 -1.4804 1.9222 1.1767 24032TIP3 OH233604 5.900 3.402 10.221 0.4728 0.3818 0.3067 24032TIP3 H133605 5.952 3.385 10.300 0.3126 -0.7468 0.1892 24032TIP3 H233606 5.810 3.381 10.246 -0.3070 3.8511 1.0027 24033TIP3 OH233607 4.307 9.607 0.824 0.3589 -0.2131 -0.0342 24033TIP3 H133608 4.328 9.563 0.742 0.4630 -0.8354 0.3192 24033TIP3 H233609 4.240 9.552 0.864 0.9917 -0.4271 0.7451 24034TIP3 OH233610 8.134 10.411 1.947 -0.2149 0.0640 0.1034 24034TIP3 H133611 8.048 10.450 1.931 -0.7580 -1.1214 0.0339 24034TIP3 H233612 8.172 10.466 2.015 -0.4370 1.4457 -0.8433 24035TIP3 OH233613 1.269 7.158 10.693 -0.7470 0.1449 -0.4343 24035TIP3 H133614 1.175 7.151 10.677 -0.6702 1.3273 -1.6113 24035TIP3 H233615 1.310 7.117 10.617 -0.2658 -1.5090 0.6610 24036TIP3 OH233616 5.176 8.601 2.883 0.5541 -0.2545 0.1244 24036TIP3 H133617 5.268 8.626 2.886 0.5460 -0.3150 2.1408 24036TIP3 H233618 5.150 8.593 2.975 -1.1401 -1.4531 -0.4126 24037TIP3 OH233619 0.365 2.247 9.701 -0.1738 0.1186 -0.5642 24037TIP3 H133620 0.313 2.313 9.655 0.1526 0.9892 0.2805 24037TIP3 H233621 0.446 2.292 9.725 0.0605 -0.5902 0.0194 24038TIP3 OH233622 1.893 3.129 2.378 0.2783 -0.3480 0.0207 24038TIP3 H133623 1.901 3.094 2.467 -0.6298 -0.6481 -0.0034 24038TIP3 H233624 1.983 3.132 2.346 0.6858 0.2826 1.1390 24039TIP3 OH233625 10.066 7.931 8.990 -0.1274 -0.1394 0.1092 24039TIP3 H133626 9.989 7.890 9.031 0.4743 -0.1983 1.2332 24039TIP3 H233627 10.056 8.025 9.009 -0.1804 -0.0837 -0.1911 24040TIP3 OH233628 5.933 9.981 0.197 -1.1041 -0.1199 -0.0327 24040TIP3 H133629 5.940 9.998 0.291 -1.4384 0.3838 -0.0943 24040TIP3 H233630 6.024 9.975 0.166 -0.9809 0.8832 0.1192 24041TIP3 OH233631 7.066 2.895 1.308 -1.4993 0.5211 -0.1762 24041TIP3 H133632 7.024 2.811 1.291 1.0090 -0.8788 0.1996 24041TIP3 H233633 7.159 2.880 1.291 -0.5032 2.3387 2.8929 24042TIP3 OH233634 5.027 6.948 8.038 0.0230 0.1441 -0.2709 24042TIP3 H133635 4.941 6.978 8.007 0.3875 1.3060 -0.2034 24042TIP3 H233636 5.077 7.028 8.052 0.7259 -0.4682 0.8710 24043TIP3 OH233637 9.733 6.836 1.065 0.2779 -0.1543 0.2378 24043TIP3 H133638 9.767 6.758 1.109 1.9216 -0.6073 -1.6486 24043TIP3 H233639 9.797 6.853 0.996 -1.5083 1.2174 -1.1680 24044TIP3 OH233640 6.656 11.248 10.096 0.2148 -0.0170 -0.2397 24044TIP3 H133641 6.676 11.160 10.065 -0.4872 -0.8436 1.5629 24044TIP3 H233642 6.571 11.269 10.056 -0.7764 -1.1493 1.1981 24045TIP3 OH233643 10.027 3.609 2.801 -0.4848 0.1593 -0.5735 24045TIP3 H133644 10.060 3.682 2.853 1.3832 -0.6975 -0.4866 24045TIP3 H233645 9.955 3.572 2.853 0.7029 -0.0744 0.9407 24046TIP3 OH233646 0.253 6.132 3.084 0.2984 -0.3995 -0.2826 24046TIP3 H133647 0.236 6.098 3.172 1.2848 1.8949 0.8752 24046TIP3 H233648 0.177 6.187 3.065 1.6407 1.8791 0.6656 24047TIP3 OH233649 0.157 5.293 0.872 -0.0490 -0.3303 0.2448 24047TIP3 H133650 0.121 5.360 0.930 1.4998 0.0803 0.7830 24047TIP3 H233651 0.085 5.270 0.814 -0.9588 0.9487 0.8215 24048TIP3 OH233652 11.514 2.653 8.965 -0.1664 0.0992 -0.0213 24048TIP3 H133653 11.462 2.576 8.987 0.0617 -0.4652 -1.3475 24048TIP3 H233654 11.452 2.725 8.966 -0.1071 0.2056 2.7212 24049TIP3 OH233655 4.656 0.109 0.872 0.0699 -0.1702 -0.0174 24049TIP3 H133656 4.707 0.188 0.852 -0.1357 0.2416 1.0601 24049TIP3 H233657 4.718 0.052 0.918 0.7781 -1.4507 -2.3348 24050TIP3 OH233658 9.336 0.181 11.005 0.6798 0.8148 0.8326 24050TIP3 H133659 9.357 0.088 11.011 -0.8703 0.4138 0.4095 24050TIP3 H233660 9.366 0.206 10.917 -0.7920 0.1828 0.1270 24051TIP3 OH233661 0.657 9.196 8.429 0.2242 -0.3386 -0.6868 24051TIP3 H133662 0.574 9.219 8.470 1.2148 1.2904 0.5220 24051TIP3 H233663 0.704 9.147 8.496 0.9940 0.4373 -0.6430 24052TIP3 OH233664 9.441 3.054 3.248 -0.3064 0.3690 0.0951 24052TIP3 H133665 9.493 2.996 3.193 -2.7939 -1.1530 -0.8289 24052TIP3 H233666 9.353 3.050 3.210 -0.9392 3.6578 0.8793 24053TIP3 OH233667 1.365 11.815 8.305 -0.1370 0.4440 -0.5120 24053TIP3 H133668 1.435 11.857 8.255 2.3482 -1.5950 0.9671 24053TIP3 H233669 1.300 11.883 8.318 1.8922 2.7039 -1.4383 24054TIP3 OH233670 2.894 3.258 10.590 -0.1431 -0.2432 0.2276 24054TIP3 H133671 2.855 3.345 10.592 -1.6340 -0.8886 0.3078 24054TIP3 H233672 2.820 3.198 10.579 1.0362 -1.3579 -3.0199 24055TIP3 OH233673 3.104 6.223 1.604 -0.3586 -0.3986 -0.0285 24055TIP3 H133674 3.011 6.227 1.582 -0.0020 -0.4881 -1.6468 24055TIP3 H233675 3.119 6.130 1.625 -0.6913 -0.3173 0.6115 24056TIP3 OH233676 6.862 0.913 0.866 -0.9150 -0.0011 -0.4835 24056TIP3 H133677 6.779 0.961 0.873 -2.3919 -2.2012 -1.6472 24056TIP3 H233678 6.836 0.823 0.847 1.6981 -1.3913 1.7590 24057TIP3 OH233679 10.820 6.398 9.754 0.0005 -0.0084 -0.2293 24057TIP3 H133680 10.891 6.338 9.780 1.2273 1.2687 -0.5092 24057TIP3 H233681 10.821 6.395 9.658 -0.9492 -0.6680 -0.2293 24058TIP3 OH233682 2.218 9.616 0.372 0.0438 -1.0772 0.1075 24058TIP3 H133683 2.202 9.566 0.452 -0.9795 1.5299 1.6501 24058TIP3 H233684 2.131 9.624 0.332 -0.0689 0.5516 0.6136 24059TIP3 OH233685 4.875 11.137 8.535 -0.9348 -0.6762 0.0338 24059TIP3 H133686 4.892 11.061 8.590 0.7128 -1.4097 -1.3855 24059TIP3 H233687 4.917 11.210 8.579 0.1278 -1.2010 -0.0910 24060TIP3 OH233688 3.913 7.567 1.000 -0.4592 0.2176 -0.3440 24060TIP3 H133689 3.829 7.582 0.958 -0.8232 2.6640 1.0777 24060TIP3 H233690 3.944 7.654 1.025 1.4925 -0.7895 1.0694 24061TIP3 OH233691 5.320 8.858 3.874 0.1967 -0.2846 0.1456 24061TIP3 H133692 5.376 8.914 3.927 0.3559 -0.6027 0.3136 24061TIP3 H233693 5.259 8.818 3.936 -2.4092 2.5367 -0.3758 24062TIP3 OH233694 8.363 10.701 2.342 0.3266 -0.1530 0.7412 24062TIP3 H133695 8.296 10.724 2.406 1.4569 -0.0847 1.9466 24062TIP3 H233696 8.410 10.782 2.325 -0.0771 -0.1288 -0.3466 24063TIP3 OH233697 0.781 7.737 10.553 0.0726 -0.3041 -1.0266 24063TIP3 H133698 0.845 7.788 10.604 -0.4419 0.3115 -0.9812 24063TIP3 H233699 0.777 7.653 10.597 -2.6294 1.1639 1.9168 24064TIP3 OH233700 11.249 4.347 7.375 -0.4352 -0.5534 0.4270 24064TIP3 H133701 11.245 4.414 7.444 -0.5559 -1.0737 0.9312 24064TIP3 H233702 11.201 4.386 7.302 -1.3831 -0.4844 1.0618 24065TIP3 OH233703 5.818 9.592 2.264 0.0357 -0.3565 -0.2917 24065TIP3 H133704 5.799 9.664 2.325 -1.9839 -0.1623 -1.0697 24065TIP3 H233705 5.835 9.517 2.320 -0.3010 0.1630 0.5320 24066TIP3 OH233706 0.356 4.442 10.999 0.9196 0.2736 -0.3738 24066TIP3 H133707 0.421 4.390 10.953 0.8693 1.4736 -1.9089 24066TIP3 H233708 0.301 4.379 11.045 3.0274 -0.7669 0.8195 24067TIP3 OH233709 3.377 11.650 2.700 0.0325 -0.6291 -0.4959 24067TIP3 H133710 3.336 11.716 2.644 0.1397 -0.8563 -0.8492 24067TIP3 H233711 3.448 11.697 2.744 -0.2603 -0.3684 -0.2980 24068TIP3 OH233712 6.072 3.765 10.259 -0.2576 -0.2136 -0.0972 24068TIP3 H133713 6.076 3.856 10.229 0.3832 -0.9337 -2.3944 24068TIP3 H233714 5.997 3.763 10.318 0.5116 2.0671 1.1013 24069TIP3 OH233715 4.030 5.166 0.899 0.7148 -0.1052 0.1680 24069TIP3 H133716 3.943 5.205 0.896 0.8303 0.1406 -0.0536 24069TIP3 H233717 4.071 5.203 0.977 0.5225 -0.4387 0.4322 24070TIP3 OH233718 3.351 8.809 9.054 -0.3384 0.2377 -0.1071 24070TIP3 H133719 3.416 8.740 9.068 -1.6538 -1.4552 -1.8837 24070TIP3 H233720 3.372 8.875 9.121 1.9553 -1.1164 0.6293 24071TIP3 OH233721 3.929 10.078 10.839 -0.5283 0.0908 0.4808 24071TIP3 H133722 3.976 10.152 10.879 2.0668 -0.3231 -1.5907 24071TIP3 H233723 3.900 10.111 10.754 -0.3025 -0.9363 -0.0062 24072TIP3 OH233724 10.204 11.771 2.159 -0.4336 0.1818 -0.1404 24072TIP3 H133725 10.175 11.843 2.103 0.4238 0.3421 -0.3865 24072TIP3 H233726 10.289 11.744 2.123 0.1303 0.2841 1.0599 24073TIP3 OH233727 11.818 4.913 2.856 0.4012 0.9369 0.4234 24073TIP3 H133728 11.900 4.904 2.905 1.5227 -2.7754 -1.7152 24073TIP3 H233729 11.843 4.964 2.778 0.6997 -0.0090 -0.1209 24074TIP3 OH233730 3.170 6.647 2.746 0.5093 -0.5351 0.6874 24074TIP3 H133731 3.202 6.563 2.780 -0.7516 -1.3024 0.0654 24074TIP3 H233732 3.084 6.658 2.787 1.1177 1.0040 1.5928 24075TIP3 OH233733 10.851 0.287 2.736 -0.7061 -0.1111 0.4834 24075TIP3 H133734 10.856 0.193 2.754 0.2955 -0.1856 -0.1203 24075TIP3 H233735 10.786 0.295 2.667 0.5454 -0.5788 -0.7896 24076TIP3 OH233736 10.071 6.394 1.261 -0.7820 -0.4858 -0.5242 24076TIP3 H133737 10.132 6.426 1.194 0.2512 -0.5617 0.3623 24076TIP3 H233738 10.070 6.462 1.327 0.2931 -1.5592 0.6585 24077TIP3 OH233739 10.251 10.164 9.528 -0.1150 0.5673 -0.0294 24077TIP3 H133740 10.309 10.092 9.550 1.7420 1.5840 -1.3032 24077TIP3 H233741 10.221 10.144 9.439 1.0314 1.6977 -0.6963 24078TIP3 OH233742 0.566 6.384 0.534 -0.1177 -0.3410 0.4289 24078TIP3 H133743 0.646 6.332 0.539 -0.4158 -0.7655 1.0002 24078TIP3 H233744 0.553 6.417 0.623 -0.4259 -0.0474 0.2783 24079TIP3 OH233745 12.029 7.694 2.600 0.5855 0.5488 -0.7212 24079TIP3 H133746 11.983 7.709 2.682 2.2761 1.1599 0.1659 24079TIP3 H233747 12.088 7.620 2.619 1.3114 0.9853 -1.2341 24080TIP3 OH233748 0.338 4.911 8.091 -0.0374 -0.3800 -0.5547 24080TIP3 H133749 0.390 4.937 8.166 0.2708 1.7914 -1.4448 24080TIP3 H233750 0.251 4.948 8.108 0.4825 1.6372 -1.9825 24081TIP3 OH233751 9.575 2.730 9.629 0.5464 -0.1540 0.3000 24081TIP3 H133752 9.623 2.786 9.569 -0.4481 0.6298 0.2030 24081TIP3 H233753 9.571 2.645 9.585 0.2193 0.2905 -0.5499 24082TIP3 OH233754 8.090 9.376 7.850 -0.1961 0.2643 0.2933 24082TIP3 H133755 8.092 9.313 7.779 0.1156 0.9417 -0.3166 24082TIP3 H233756 8.143 9.450 7.818 -2.8734 2.0907 -0.2237 24083TIP3 OH233757 1.237 11.975 2.112 -0.2701 0.2261 -0.0487 24083TIP3 H133758 1.151 11.965 2.070 -1.0647 0.6922 1.3966 24083TIP3 H233759 1.279 11.890 2.099 -1.0914 -0.1337 -0.4826 24084TIP3 OH233760 7.437 3.438 8.450 0.2575 0.5705 0.5599 24084TIP3 H133761 7.442 3.348 8.417 -0.8285 0.9068 -0.5455 24084TIP3 H233762 7.523 3.475 8.430 -1.0172 1.5141 -4.2337 24085TIP3 OH233763 8.712 11.787 1.398 0.1087 0.1908 -0.1351 24085TIP3 H133764 8.631 11.816 1.356 -0.9889 -2.1081 0.2314 24085TIP3 H233765 8.721 11.844 1.474 -2.5491 -0.9725 1.1947 24086TIP3 OH233766 10.554 5.441 8.590 0.2127 -0.2679 -0.3853 24086TIP3 H133767 10.641 5.479 8.601 -0.1372 -0.1114 2.6640 24086TIP3 H233768 10.538 5.444 8.495 2.5248 1.8900 -0.8090 24087TIP3 OH233769 6.783 1.733 0.331 -0.1909 -0.3428 0.5995 24087TIP3 H133770 6.742 1.659 0.286 1.2166 -0.9579 0.2777 24087TIP3 H233771 6.874 1.731 0.302 -0.4154 2.4297 -0.5663 24088TIP3 OH233772 11.385 7.208 0.029 0.4628 -0.1989 -0.9140 24088TIP3 H133773 11.341 7.291 0.047 0.9159 -0.0847 -0.3350 24088TIP3 H233774 11.452 7.229 11.032 0.1197 -0.2491 -1.2924 24089TIP3 OH233775 3.443 4.576 1.761 -0.3405 -0.1281 -0.4259 24089TIP3 H133776 3.349 4.567 1.773 -0.3752 -0.0575 -0.6474 24089TIP3 H233777 3.473 4.487 1.741 -0.2361 -0.3089 0.4799 24090TIP3 OH233778 8.706 11.265 0.138 -0.0184 0.0052 0.2367 24090TIP3 H133779 8.659 11.252 0.220 1.3013 -2.9523 0.6193 24090TIP3 H233780 8.796 11.285 0.164 -0.2140 2.2590 -0.5413 24091TIP3 OH233781 7.005 4.373 8.449 -0.0399 0.6623 0.2150 24091TIP3 H133782 6.966 4.414 8.371 -0.8213 0.9257 0.7365 24091TIP3 H233783 7.002 4.441 8.516 1.9999 0.9280 0.0735 24092TIP3 OH233784 3.559 1.911 7.987 -0.0138 -0.6339 0.3045 24092TIP3 H133785 3.476 1.866 8.004 0.4265 -1.3104 0.7339 24092TIP3 H233786 3.558 1.987 8.045 0.3424 -1.5075 1.5120 24093TIP3 OH233787 7.747 0.516 8.347 0.1114 -0.1861 0.2678 24093TIP3 H133788 7.703 0.568 8.280 0.3943 -0.6396 -0.2851 24093TIP3 H233789 7.734 0.425 8.318 0.4480 -0.3729 0.6941 24094TIP3 OH233790 3.922 8.826 0.606 -0.1675 -0.0342 0.3639 24094TIP3 H133791 3.912 8.914 0.570 -0.6208 0.0756 0.7561 24094TIP3 H233792 3.955 8.774 0.532 2.2335 0.9026 0.6578 24095TIP3 OH233793 2.154 0.758 9.621 0.6956 0.1783 -0.3199 24095TIP3 H133794 2.076 0.789 9.666 1.4186 1.1904 0.2980 24095TIP3 H233795 2.220 0.749 9.691 -0.0021 -5.0943 0.0219 24096TIP3 OH233796 10.253 3.631 0.144 0.4755 -0.0905 0.0944 24096TIP3 H133797 10.162 3.652 0.167 0.8272 0.7878 0.7540 24096TIP3 H233798 10.305 3.673 0.212 1.4663 0.8476 -1.1770 24097TIP3 OH233799 10.191 2.589 1.489 0.3147 -0.6947 0.2238 24097TIP3 H133800 10.142 2.506 1.487 0.0554 -0.5382 -0.5398 24097TIP3 H233801 10.136 2.649 1.439 1.3072 -0.5192 -0.6906 24098TIP3 OH233802 1.249 7.636 1.055 0.0746 0.0672 -0.3851 24098TIP3 H133803 1.208 7.699 1.115 -0.9683 -0.0307 -0.9651 24098TIP3 H233804 1.338 7.625 1.088 -0.5265 -0.1371 1.2801 24099TIP3 OH233805 9.963 1.858 1.104 0.0896 -0.3852 0.0703 24099TIP3 H133806 9.876 1.862 1.064 1.1492 2.6221 -2.2466 24099TIP3 H233807 10.014 1.804 1.044 0.7182 0.9864 -0.6709 24100TIP3 OH233808 10.329 11.429 9.914 0.6922 -0.3125 -0.5454 24100TIP3 H133809 10.286 11.477 9.843 -0.2048 -1.2743 -0.6674 24100TIP3 H233810 10.278 11.350 9.924 2.1771 -1.2907 -0.3835 24101TIP3 OH233811 6.913 7.926 9.724 0.4672 -0.5029 -0.1590 24101TIP3 H133812 6.953 8.000 9.678 -2.2400 0.3548 -1.3687 24101TIP3 H233813 6.900 7.958 9.814 -0.4916 0.4748 -0.6207 24102TIP3 OH233814 5.716 0.750 0.424 -0.0521 -0.3445 -0.2989 24102TIP3 H133815 5.752 0.733 0.511 -1.6557 -1.0466 0.2726 24102TIP3 H233816 5.669 0.833 0.434 1.6322 0.7708 -1.1385 24103TIP3 OH233817 4.132 1.784 9.810 -0.0383 -0.7289 -0.7117 24103TIP3 H133818 4.195 1.847 9.845 1.0251 -1.2507 -1.6021 24103TIP3 H233819 4.054 1.795 9.864 0.1552 1.2385 -0.7528 24104TIP3 OH233820 2.570 1.205 1.244 0.2524 0.1165 0.0050 24104TIP3 H133821 2.510 1.199 1.318 -1.3100 -0.6810 -1.2417 24104TIP3 H233822 2.614 1.289 1.255 -0.9046 0.6109 1.1440 24105TIP3 OH233823 6.378 3.149 2.204 -0.5426 0.4429 -0.1678 24105TIP3 H133824 6.373 3.200 2.124 -1.3911 0.2237 -0.2657 24105TIP3 H233825 6.287 3.144 2.235 -0.2561 0.3394 0.6849 24106TIP3 OH233826 8.651 5.364 10.082 0.5606 -0.0677 0.0193 24106TIP3 H133827 8.607 5.280 10.069 0.0540 0.2559 -0.3757 24106TIP3 H233828 8.583 5.430 10.064 0.4540 0.4276 2.0044 24107TIP3 OH233829 4.684 10.628 1.656 -0.1215 -0.5418 0.0524 24107TIP3 H133830 4.684 10.545 1.607 1.9317 -0.6846 0.2394 24107TIP3 H233831 4.759 10.676 1.622 -0.3379 0.5634 1.0857 24108TIP3 OH233832 5.071 11.172 3.030 -0.6445 0.2439 -0.6718 24108TIP3 H133833 5.001 11.235 3.015 1.3005 2.3816 -1.3683 24108TIP3 H233834 5.083 11.127 2.946 0.3315 1.5644 -1.2689 24109TIP3 OH233835 7.132 4.417 10.609 0.0739 -0.0240 0.1151 24109TIP3 H133836 7.071 4.435 10.680 0.0732 -0.4995 0.2387 24109TIP3 H233837 7.219 4.434 10.646 0.1863 -1.7625 0.7251 24110TIP3 OH233838 5.923 10.713 3.966 0.4958 0.3917 -0.1319 24110TIP3 H133839 5.915 10.632 4.017 1.4143 -0.0506 -0.6678 24110TIP3 H233840 5.846 10.764 3.990 0.6494 -0.0107 1.3349 24111TIP3 OH233841 9.357 0.691 1.423 -0.0540 0.1644 -0.4964 24111TIP3 H133842 9.413 0.618 1.395 -0.4407 0.7274 -3.0437 24111TIP3 H233843 9.311 0.659 1.500 3.3267 -0.5302 1.4253 24112TIP3 OH233844 3.753 10.619 7.726 -0.9812 0.0422 0.1996 24112TIP3 H133845 3.689 10.638 7.657 -0.4965 1.2068 0.0433 24112TIP3 H233846 3.823 10.571 7.681 -0.7972 0.5555 -0.0741 24113TIP3 OH233847 9.545 6.605 9.973 0.3601 -0.0458 -0.2919 24113TIP3 H133848 9.492 6.672 9.928 -1.9018 -1.0583 0.6801 24113TIP3 H233849 9.587 6.652 10.044 -0.6464 0.5128 -0.0402 24114TIP3 OH233850 5.450 6.263 2.475 -0.1035 0.1834 0.6931 24114TIP3 H133851 5.530 6.305 2.444 0.5891 -2.2704 -1.2333 24114TIP3 H233852 5.478 6.176 2.504 -1.9280 -0.4118 0.8350 24115TIP3 OH233853 9.788 7.208 9.807 -0.3587 -0.1875 -0.0316 24115TIP3 H133854 9.736 7.188 9.886 -1.4765 0.3326 -0.6086 24115TIP3 H233855 9.848 7.134 9.799 -0.5565 -0.4895 1.0402 24116TIP3 OH233856 1.750 5.656 0.514 0.5527 0.6085 -0.8426 24116TIP3 H133857 1.786 5.633 0.599 -0.1399 0.4388 -0.5880 24116TIP3 H233858 1.666 5.698 0.534 -0.1223 -0.3818 -1.4675 24117TIP3 OH233859 4.579 6.213 7.204 0.2988 -0.0841 -0.8982 24117TIP3 H133860 4.545 6.237 7.290 -0.4003 1.0232 -1.4433 24117TIP3 H233861 4.624 6.130 7.217 0.3215 0.1339 0.5518 24118TIP3 OH233862 4.363 6.541 2.733 -0.0403 -0.5920 -0.1385 24118TIP3 H133863 4.369 6.567 2.641 -1.7000 0.4245 -0.0093 24118TIP3 H233864 4.346 6.624 2.780 1.1702 -1.0312 1.1381 24119TIP3 OH233865 1.615 8.030 9.012 0.1898 0.3419 0.1800 24119TIP3 H133866 1.606 8.094 9.082 0.1906 0.6597 -0.1057 24119TIP3 H233867 1.657 8.078 8.940 0.1661 0.0301 -0.0487 24120TIP3 OH233868 8.356 3.108 9.233 -0.1076 0.1877 0.1859 24120TIP3 H133869 8.418 3.099 9.160 0.9468 1.5098 0.8763 24120TIP3 H233870 8.406 3.151 9.302 -1.2814 -0.4209 1.4661 24121TIP3 OH233871 10.106 12.054 10.927 0.0848 -0.8111 0.0257 24121TIP3 H133872 10.197 12.059 10.958 0.3327 2.4861 -0.8262 24121TIP3 H233873 10.115 12.036 10.833 0.2008 2.6665 -0.7735 24122TIP3 OH233874 8.066 6.514 8.276 -0.3510 0.0615 0.3831 24122TIP3 H133875 7.993 6.456 8.298 -0.7167 0.9290 1.5977 24122TIP3 H233876 8.097 6.483 8.192 -0.6193 -1.8002 0.9284 24123TIP3 OH233877 10.942 9.601 2.834 -0.1231 0.0604 0.4572 24123TIP3 H133878 10.972 9.511 2.821 0.4375 0.5535 -2.4230 24123TIP3 H233879 10.962 9.645 2.751 0.5425 3.1200 2.0822 24124TIP3 OH233880 1.072 3.021 0.371 0.0584 0.2227 0.0396 24124TIP3 H133881 1.110 3.013 0.458 0.1364 0.5638 0.0411 24124TIP3 H233882 1.104 2.945 0.323 -0.3726 -0.2216 0.4506 24125TIP3 OH233883 0.944 6.315 7.455 0.5581 -0.3446 0.0900 24125TIP3 H133884 0.916 6.230 7.423 -0.2472 -0.0005 -0.1557 24125TIP3 H233885 0.897 6.378 7.400 1.4384 0.2648 0.0063 24126TIP3 OH233886 4.319 9.564 2.484 -0.1518 0.2231 -0.4192 24126TIP3 H133887 4.358 9.649 2.500 -2.5530 1.1706 1.0633 24126TIP3 H233888 4.276 9.572 2.399 1.0227 -0.1272 -1.0713 24127TIP3 OH233889 6.778 10.828 1.642 -0.7499 -0.1947 -0.1234 24127TIP3 H133890 6.750 10.906 1.690 -3.4922 -0.1165 -1.6288 24127TIP3 H233891 6.797 10.763 1.711 1.0288 1.5264 1.1365 24128TIP3 OH233892 9.170 5.142 8.896 0.1875 0.4948 0.3385 24128TIP3 H133893 9.211 5.215 8.942 -1.0387 1.4644 -0.0240 24128TIP3 H233894 9.088 5.179 8.863 -0.6532 -1.1754 0.4779 24129TIP3 OH233895 5.565 3.669 2.250 -0.4341 -0.0851 0.1444 24129TIP3 H133896 5.526 3.684 2.336 -0.1989 1.2354 0.0363 24129TIP3 H233897 5.656 3.697 2.260 0.2073 -1.9957 0.0596 24130TIP3 OH233898 7.827 9.719 0.585 -0.4263 0.5429 0.1861 24130TIP3 H133899 7.896 9.781 0.607 -0.4877 1.1538 -1.2429 24130TIP3 H233900 7.806 9.676 0.668 0.3459 1.6791 0.9983 24131TIP3 OH233901 11.359 4.092 9.464 0.2618 -0.0449 0.0275 24131TIP3 H133902 11.334 4.180 9.492 0.9399 0.8273 -1.8601 24131TIP3 H233903 11.294 4.034 9.503 -0.8710 1.4215 0.4136 24132TIP3 OH233904 2.119 3.872 10.381 0.2944 -0.5025 0.2459 24132TIP3 H133905 2.171 3.800 10.345 0.1892 0.0332 -1.0489 24132TIP3 H233906 2.181 3.945 10.388 -0.1990 0.0693 -1.0816 24133TIP3 OH233907 9.429 11.845 1.098 0.7768 0.1615 0.0513 24133TIP3 H133908 9.344 11.856 1.054 0.9978 -0.4226 -0.5289 24133TIP3 H233909 9.491 11.888 1.039 0.9828 -0.0307 0.1315 24134TIP3 OH233910 6.299 4.835 10.914 0.7095 0.1451 -0.4647 24134TIP3 H133911 6.345 4.864 10.835 1.0342 -1.1335 -0.7836 24134TIP3 H233912 6.208 4.862 10.900 0.8210 0.1880 -1.1508 24135TIP3 OH233913 6.291 5.668 9.655 -0.2910 -0.5233 -0.1838 24135TIP3 H133914 6.347 5.710 9.720 -1.0664 -1.0566 0.8522 24135TIP3 H233915 6.205 5.665 9.695 -1.4200 1.4618 -2.2820 24136TIP3 OH233916 4.386 11.503 2.794 0.5231 -0.4932 1.0843 24136TIP3 H133917 4.394 11.423 2.742 1.6745 -0.3724 1.0469 24136TIP3 H233918 4.308 11.489 2.848 -1.7361 0.0839 -1.8123 24137TIP3 OH233919 3.976 1.145 7.677 0.0046 -0.3645 -0.0525 24137TIP3 H133920 3.982 1.207 7.605 -0.4762 -0.4384 -0.1630 24137TIP3 H233921 3.948 1.198 7.752 -1.0267 -0.5429 -0.2963 24138TIP3 OH233922 1.817 0.839 0.865 0.6714 0.1610 0.2987 24138TIP3 H133923 1.804 0.749 0.835 1.6999 -0.3602 1.3307 24138TIP3 H233924 1.911 0.853 0.861 0.6760 0.6615 1.5862 24139TIP3 OH233925 7.342 10.853 2.022 -0.9584 0.2055 0.3025 24139TIP3 H133926 7.247 10.849 2.012 -0.8787 -0.2939 -0.2520 24139TIP3 H233927 7.376 10.778 1.973 -0.5454 -2.6651 4.4082 24140TIP3 OH233928 5.531 2.862 10.674 0.1025 0.2169 0.0888 24140TIP3 H133929 5.496 2.948 10.694 0.3970 1.2816 -3.2737 24140TIP3 H233930 5.626 2.873 10.677 0.1474 0.2142 -0.8583 24141TIP3 OH233931 7.931 8.881 8.333 0.0724 -0.5783 0.0178 24141TIP3 H133932 7.946 8.790 8.306 -2.1374 -0.7578 -0.7793 24141TIP3 H233933 7.844 8.880 8.374 1.8643 0.3108 4.4373 24142TIP3 OH233934 4.682 0.281 0.323 -0.7561 0.1598 0.0773 24142TIP3 H133935 4.708 0.205 0.271 -1.0765 0.1502 -0.0742 24142TIP3 H233936 4.761 0.333 0.331 -0.8015 0.3909 -0.8189 24143TIP3 OH233937 7.979 2.209 1.189 0.2680 -0.0981 0.2177 24143TIP3 H133938 7.959 2.255 1.271 0.5045 -0.5490 0.5323 24143TIP3 H233939 7.931 2.126 1.196 -0.1435 0.0846 -0.3403 24144TIP3 OH233940 11.296 2.003 10.038 -0.4353 -0.2343 -0.4164 24144TIP3 H133941 11.282 1.908 10.041 3.1216 -0.9101 -0.0600 24144TIP3 H233942 11.305 2.028 10.129 0.3865 0.0753 -0.5752 24145TIP3 OH233943 9.498 2.980 10.604 -0.2698 0.1471 0.2044 24145TIP3 H133944 9.479 3.073 10.591 1.1697 0.3708 -0.4835 24145TIP3 H233945 9.565 2.960 10.538 1.9272 -0.5490 2.5027 24146TIP3 OH233946 5.371 9.909 10.635 1.1035 0.0248 -0.3090 24146TIP3 H133947 5.441 9.910 10.700 1.1993 -0.6545 -0.4000 24146TIP3 H233948 5.305 9.969 10.670 0.4357 -1.5181 1.2141 24147TIP3 OH233949 9.821 7.776 10.168 0.4441 0.1158 -0.3527 24147TIP3 H133950 9.831 7.779 10.073 2.0575 1.3451 -0.1807 24147TIP3 H233951 9.834 7.684 10.190 0.4977 -0.1143 -1.2846 24148TIP3 OH233952 10.958 3.773 0.137 -0.1908 -0.8130 -0.1580 24148TIP3 H133953 10.904 3.812 0.206 -0.9214 -0.7641 -0.7561 24148TIP3 H233954 11.018 3.843 0.111 -0.9517 -0.3360 -0.6563 24149TIP3 OH233955 3.846 5.270 0.476 -0.5798 0.3131 0.2362 24149TIP3 H133956 3.865 5.343 0.417 -0.1798 -0.5801 -0.7935 24149TIP3 H233957 3.901 5.198 0.442 0.1363 -0.0628 2.0772 24150TIP3 OH233958 10.154 4.630 0.057 0.6660 0.3928 0.5744 24150TIP3 H133959 10.205 4.683 0.119 1.1470 0.5658 0.0415 24150TIP3 H233960 10.193 4.543 0.063 2.6504 1.0430 -1.5455 24151TIP3 OH233961 1.920 11.096 3.501 0.4196 0.1297 0.1509 24151TIP3 H133962 2.011 11.066 3.503 -0.0720 -1.4266 0.8508 24151TIP3 H233963 1.879 11.056 3.578 -1.3545 -0.9310 -1.2559 24152TIP3 OH233964 9.187 2.471 7.911 0.0323 -0.3449 -0.1133 24152TIP3 H133965 9.203 2.407 7.841 -0.4063 1.4990 -1.9998 24152TIP3 H233966 9.267 2.524 7.913 -0.3431 0.2188 0.1048 24153TIP3 OH233967 7.937 3.790 10.579 -0.4404 -0.2703 0.6254 24153TIP3 H133968 8.012 3.813 10.525 -0.4161 -0.0212 0.7663 24153TIP3 H233969 7.871 3.856 10.557 -1.4309 -1.7438 -1.1683 24154TIP3 OH233970 11.038 5.235 9.381 0.3772 -0.2311 0.3578 24154TIP3 H133971 11.016 5.254 9.472 -0.5261 0.7486 -0.0427 24154TIP3 H233972 10.974 5.284 9.330 0.3706 -1.3871 -0.8072 24155TIP3 OH233973 10.884 7.416 0.343 -0.2371 -0.2512 -0.5045 24155TIP3 H133974 10.905 7.494 0.292 0.6973 -1.5375 -2.1716 24155TIP3 H233975 10.858 7.351 0.278 -0.9601 -1.3709 0.8493 24156TIP3 OH233976 6.964 8.326 0.713 -0.2539 -0.0205 0.0976 24156TIP3 H133977 6.973 8.232 0.730 3.4845 0.5609 2.5193 24156TIP3 H233978 6.933 8.363 0.796 -2.1430 0.9367 -0.9636 24157TIP3 OH233979 11.978 6.266 10.296 -0.3886 -0.0809 0.6572 24157TIP3 H133980 11.909 6.332 10.295 0.0824 0.4632 -1.4702 24157TIP3 H233981 11.939 6.191 10.341 -0.7200 1.7819 3.7122 24158TIP3 OH233982 1.308 11.538 10.839 -0.2791 0.4529 0.4109 24158TIP3 H133983 1.345 11.616 10.799 0.2277 0.0658 0.1101 24158TIP3 H233984 1.279 11.566 10.926 0.2208 0.8897 0.4375 24159TIP3 OH233985 2.400 9.638 2.427 0.4212 -0.3831 -0.0383 24159TIP3 H133986 2.401 9.550 2.465 0.0308 0.4412 1.9955 24159TIP3 H233987 2.478 9.681 2.463 1.9978 -0.5698 -2.9040 24160TIP3 OH233988 7.434 4.398 2.471 -0.0134 0.2012 -0.4116 24160TIP3 H133989 7.393 4.377 2.388 -0.0301 -0.1807 -0.3099 24160TIP3 H233990 7.514 4.346 2.472 0.0883 0.3618 -0.2805 24161TIP3 OH233991 10.846 10.697 0.632 -0.0065 0.3383 0.1353 24161TIP3 H133992 10.829 10.751 0.710 1.3902 -1.1991 1.5723 24161TIP3 H233993 10.901 10.752 0.577 0.3860 0.8507 1.0110 24162TIP3 OH233994 8.392 7.042 10.602 -0.6165 0.1269 -0.0219 24162TIP3 H133995 8.421 7.097 10.675 0.2473 -0.2286 -0.0900 24162TIP3 H233996 8.420 6.954 10.626 0.4497 0.1348 -1.1703 24163TIP3 OH233997 5.685 0.010 7.784 -0.6737 -0.3308 -0.5514 24163TIP3 H133998 5.740 12.153 7.858 -0.4222 -0.4440 -0.7747 24163TIP3 H233999 5.617 0.066 7.822 -0.9357 -0.9267 -0.1340 24164TIP3 OH234000 12.058 9.691 3.265 0.1204 0.2271 0.7191 24164TIP3 H134001 11.981 9.640 3.290 0.3589 -0.5706 -0.0726 24164TIP3 H234002 12.131 9.630 3.279 0.3565 0.1278 -0.7809 24165TIP3 OH234003 7.292 5.728 10.687 -0.1853 -0.1124 -0.3070 24165TIP3 H134004 7.376 5.763 10.656 1.1719 -0.9468 2.1555 24165TIP3 H234005 7.246 5.805 10.722 0.7526 -0.0172 0.7797 24166TIP3 OH234006 10.691 3.713 1.634 -0.0897 -0.0386 -0.4656 24166TIP3 H134007 10.787 3.707 1.633 -0.1059 -0.5056 0.3054 24166TIP3 H234008 10.673 3.796 1.679 -0.0475 0.3889 -1.2151 24167TIP3 OH234009 8.104 9.150 2.664 0.1514 -0.2180 0.0680 24167TIP3 H134010 8.075 9.101 2.587 -2.7916 0.5000 0.5985 24167TIP3 H234011 8.050 9.115 2.736 -0.2041 1.9788 0.9481 24168TIP3 OH234012 1.611 8.501 0.942 0.6315 -0.1187 -0.6749 24168TIP3 H134013 1.671 8.494 1.017 -0.3905 1.8589 0.4052 24168TIP3 H234014 1.665 8.481 0.866 1.7291 -2.1358 0.5343 24169TIP3 OH234015 6.620 10.630 9.592 0.7210 -0.2938 -0.0844 24169TIP3 H134016 6.577 10.713 9.616 -0.1893 -0.3611 -1.4023 24169TIP3 H234017 6.548 10.567 9.586 1.2336 -0.8489 -0.4783 24170TIP3 OH234018 3.597 2.463 9.603 0.3678 0.1893 -0.0853 24170TIP3 H134019 3.626 2.372 9.608 -1.9873 -0.5496 2.0430 24170TIP3 H234020 3.646 2.507 9.673 -1.1154 -0.3254 1.3298 24171TIP3 OH234021 10.145 3.230 1.408 -0.0087 0.4543 0.4992 24171TIP3 H134022 10.058 3.250 1.372 0.0140 -0.8451 -0.3641 24171TIP3 H234023 10.199 3.213 1.331 0.4508 -0.8714 1.0874 24172TIP3 OH234024 0.438 9.847 10.827 -0.1095 -0.2279 0.4621 24172TIP3 H134025 0.503 9.907 10.863 -2.4598 2.2736 0.8129 24172TIP3 H234026 0.456 9.846 10.733 -0.4974 1.7069 0.3330 24173TIP3 OH234027 4.135 0.091 0.992 0.2397 0.3183 -0.1684 24173TIP3 H134028 4.152 0.117 1.082 1.0259 -0.6051 -0.0309 24173TIP3 H234029 4.171 0.002 0.985 2.0402 1.1136 -1.9388 24174TIP3 OH234030 10.010 3.245 3.522 -0.7340 -0.3996 0.1449 24174TIP3 H134031 10.033 3.332 3.491 -3.7785 0.7600 0.7799 24174TIP3 H234032 9.924 3.256 3.562 -1.1768 -3.7000 0.3606 24175TIP3 OH234033 7.748 8.967 9.530 0.0719 0.6044 -0.8032 24175TIP3 H134034 7.798 9.016 9.465 -1.6406 1.4961 -1.5221 24175TIP3 H234035 7.681 8.922 9.479 -0.4246 0.1759 0.2036 24176TIP3 OH234036 5.527 9.391 2.210 0.1330 -0.1279 -0.1892 24176TIP3 H134037 5.592 9.334 2.169 0.3102 1.3365 -2.1565 24176TIP3 H234038 5.463 9.406 2.141 -2.0226 -1.0260 1.5126 24177TIP3 OH234039 9.200 3.962 0.774 -0.0177 0.1210 -0.3567 24177TIP3 H134040 9.208 4.050 0.737 2.2109 -0.2975 -1.0735 24177TIP3 H234041 9.251 3.966 0.855 -0.8068 -0.2533 0.1711 24178TIP3 OH234042 1.104 0.684 10.995 -0.5614 0.2795 -0.2324 24178TIP3 H134043 1.105 0.645 0.015 -2.3242 -0.1133 -0.3484 24178TIP3 H234044 1.193 0.670 10.962 0.0084 0.0415 1.3174 24179TIP3 OH234045 0.156 8.413 10.383 0.3778 0.1849 0.0743 24179TIP3 H134046 0.201 8.369 10.311 1.5247 -0.1996 0.9897 24179TIP3 H234047 0.082 8.356 10.404 0.1187 0.2313 -0.7042 24180TIP3 OH234048 7.838 7.305 0.520 -0.7533 0.2879 -0.0873 24180TIP3 H134049 7.918 7.258 0.542 -0.4277 1.0459 0.3884 24180TIP3 H234050 7.836 7.380 0.580 -1.1956 0.9480 -0.8894 24181TIP3 OH234051 9.521 0.389 2.568 -0.4813 -0.0035 0.0483 24181TIP3 H134052 9.437 0.342 2.569 0.3673 -1.6262 1.7875 24181TIP3 H234053 9.512 0.456 2.635 -0.9743 1.0149 -1.0068 24182TIP3 OH234054 11.067 4.560 1.517 0.1049 -0.2399 0.6916 24182TIP3 H134055 10.981 4.602 1.513 -0.3446 -1.2287 -1.1065 24182TIP3 H234056 11.061 4.497 1.589 0.3699 1.7533 2.5703 24183TIP3 OH234057 3.523 3.495 10.611 -0.0122 -0.3302 -0.0761 24183TIP3 H134058 3.456 3.472 10.676 0.6191 -1.7258 0.1203 24183TIP3 H234059 3.581 3.556 10.658 1.9586 -3.2904 1.7228 24184TIP3 OH234060 6.649 11.156 7.949 -0.4697 0.0073 0.0302 24184TIP3 H134061 6.554 11.149 7.939 -0.2620 -2.7996 -0.9849 24184TIP3 H234062 6.662 11.233 8.004 -3.3252 0.4689 0.2144 24185TIP3 OH234063 9.838 9.586 2.551 0.0533 0.0733 0.7831 24185TIP3 H134064 9.818 9.591 2.644 -0.3902 0.3744 0.6799 24185TIP3 H234065 9.926 9.623 2.543 -0.5787 1.7166 0.8834 24186TIP3 OH234066 2.236 3.884 0.806 0.4924 0.0396 0.4456 24186TIP3 H134067 2.302 3.900 0.739 0.9715 -0.0075 0.8956 24186TIP3 H234068 2.279 3.826 0.869 0.2434 0.5046 1.0693 24187TIP3 OH234069 0.523 9.718 7.819 -0.1926 0.1607 -0.1972 24187TIP3 H134070 0.528 9.724 7.723 -4.7123 -1.7195 -0.8168 24187TIP3 H234071 0.605 9.677 7.844 -0.2712 -2.8560 -3.8655 24188TIP3 OH234072 1.967 5.071 9.426 -0.0015 0.0722 0.2312 24188TIP3 H134073 1.950 5.078 9.520 1.3629 3.1640 0.3553 24188TIP3 H234074 2.047 5.019 9.420 0.5598 0.8553 0.8650 24189TIP3 OH234075 9.471 10.798 2.529 -0.1971 0.8480 0.1592 24189TIP3 H134076 9.462 10.817 2.622 -1.0407 -4.3918 1.4367 24189TIP3 H234077 9.565 10.780 2.517 -0.6969 -4.1983 1.7005 24190TIP3 OH234078 3.045 4.215 1.030 0.1740 0.0703 0.2019 24190TIP3 H134079 3.036 4.310 1.021 -0.1690 -0.0090 -0.3518 24190TIP3 H234080 2.973 4.189 1.087 -0.6303 -0.0318 -0.8262 24191TIP3 OH234081 2.885 4.352 0.101 0.1722 0.3212 -0.2957 24191TIP3 H134082 2.864 4.399 0.020 -2.2859 -0.6777 -0.3117 24191TIP3 H234083 2.953 4.290 0.076 -0.2593 0.3157 -1.5152 24192TIP3 OH234084 2.051 11.134 2.283 -0.4507 0.3671 -0.2023 24192TIP3 H134085 1.955 11.126 2.282 -0.4345 0.2520 -0.8884 24192TIP3 H234086 2.081 11.056 2.330 -0.5104 -1.5947 -3.2085 24193TIP3 OH234087 4.291 2.553 10.392 -0.3819 0.0079 0.4597 24193TIP3 H134088 4.364 2.604 10.428 -1.5792 1.7721 0.5005 24193TIP3 H234089 4.332 2.494 10.328 1.1386 0.5138 0.9339 24194TIP3 OH234090 3.980 9.813 9.035 0.2825 -0.3172 0.1881 24194TIP3 H134091 3.914 9.840 8.971 -0.3399 0.8957 1.2937 24194TIP3 H234092 4.064 9.833 8.994 -0.1010 0.1711 -0.3581 24195TIP3 OH234093 4.181 11.271 8.177 0.1177 0.6560 0.0395 24195TIP3 H134094 4.237 11.330 8.126 0.4455 -0.3510 -0.8052 24195TIP3 H234095 4.092 11.299 8.155 0.2730 1.0173 -0.1347 24196TIP3 OH234096 10.647 5.421 2.997 -0.8642 0.3679 0.2535 24196TIP3 H134097 10.594 5.343 3.016 -0.4350 0.2270 0.8941 24196TIP3 H234098 10.621 5.446 2.908 -1.4663 -0.1329 0.2795 24197TIP3 OH234099 4.927 9.567 8.002 0.2114 0.6370 -0.2722 24197TIP3 H134100 4.939 9.472 8.004 0.4708 0.6704 -0.2565 24197TIP3 H234101 4.837 9.579 7.972 -0.7241 0.3345 2.2212 24198TIP3 OH234102 3.553 10.196 10.792 0.4090 0.4013 -0.0904 24198TIP3 H134103 3.581 10.115 10.834 3.7454 0.8437 -1.1982 24198TIP3 H234104 3.573 10.264 10.855 -2.1489 0.5006 0.7311 24199TIP3 OH234105 1.420 0.042 1.598 0.0480 0.1296 0.3470 24199TIP3 H134106 1.351 0.088 1.646 -1.8619 -2.5824 0.4583 24199TIP3 H234107 1.488 0.026 1.664 -0.2255 0.8904 0.8269 24200TIP3 OH234108 5.856 1.324 0.634 -0.4310 0.0564 0.0516 24200TIP3 H134109 5.851 1.393 0.567 -1.7202 -0.9082 -0.8980 24200TIP3 H234110 5.949 1.310 0.647 -0.1399 1.9464 0.2354 24201TIP3 OH234111 2.664 9.774 1.955 0.1294 -0.1546 0.6644 24201TIP3 H134112 2.596 9.780 2.022 -1.1281 -0.8102 -0.4833 24201TIP3 H234113 2.694 9.863 1.942 -0.4111 0.1281 1.3194 24202TIP3 OH234114 1.524 8.081 0.418 0.2709 -0.6060 -0.0337 24202TIP3 H134115 1.490 8.101 0.331 0.9990 0.5566 -0.0769 24202TIP3 H234116 1.616 8.110 0.415 0.0209 0.4444 1.4233 24203TIP3 OH234117 4.382 8.314 8.481 0.3955 -0.2871 -0.4247 24203TIP3 H134118 4.295 8.310 8.519 0.0168 -2.3529 -1.3531 24203TIP3 H234119 4.441 8.327 8.556 -0.4147 -2.9749 0.8059 24204TIP3 OH234120 8.450 1.219 9.745 -0.8417 -0.1208 -0.0904 24204TIP3 H134121 8.359 1.246 9.739 -0.3878 1.3480 -0.8808 24204TIP3 H234122 8.475 1.238 9.835 -1.3971 -0.8482 0.2248 24205TIP3 OH234123 11.523 4.755 8.975 -0.1046 0.4790 0.5845 24205TIP3 H134124 11.502 4.671 8.935 -0.5221 0.3228 1.1228 24205TIP3 H234125 11.465 4.761 9.051 -0.6060 1.5818 0.1369 24206TIP3 OH234126 10.229 3.711 2.642 -0.3633 -0.3910 0.2236 24206TIP3 H134127 10.236 3.682 2.733 0.4053 -3.4430 -0.7032 24206TIP3 H234128 10.141 3.684 2.614 -0.3796 0.0004 -0.1230 24207TIP3 OH234129 9.048 7.313 1.629 0.4595 0.2583 -0.1041 24207TIP3 H134130 9.049 7.337 1.536 1.5680 -0.5514 -0.3218 24207TIP3 H234131 9.046 7.397 1.675 1.1693 0.7159 -0.8645 24208TIP3 OH234132 0.548 1.232 1.003 -0.0727 0.2472 -0.2154 24208TIP3 H134133 0.488 1.164 1.034 -0.3449 0.8716 0.6907 24208TIP3 H234134 0.492 1.309 0.989 0.4109 0.6530 0.0257 24209TIP3 OH234135 1.727 6.527 1.617 -1.0068 -0.2428 0.6220 24209TIP3 H134136 1.634 6.507 1.603 -0.8052 -0.4214 -0.5832 24209TIP3 H234137 1.764 6.532 1.529 0.2293 -0.6073 1.0987 24210TIP3 OH234138 8.275 5.300 8.287 -0.1362 0.2895 -0.0788 24210TIP3 H134139 8.221 5.223 8.300 -1.7500 1.4033 0.1286 24210TIP3 H234140 8.219 5.374 8.314 1.9150 1.4238 1.4182 24211TIP3 OH234141 0.216 12.079 0.110 -0.7328 -0.7743 0.5659 24211TIP3 H134142 0.194 12.072 0.203 0.9613 0.4990 1.1104 24211TIP3 H234143 0.214 11.989 0.078 -1.5725 -1.2097 1.7752 24212TIP3 OH234144 1.836 9.568 1.047 0.3456 0.2841 0.2511 24212TIP3 H134145 1.782 9.639 1.083 0.1047 0.8000 -1.0717 24212TIP3 H234146 1.823 9.495 1.108 -1.1169 0.6916 0.4665 24213TIP3 OH234147 6.847 2.758 3.357 -0.1574 -0.5192 -0.4462 24213TIP3 H134148 6.800 2.692 3.305 1.2129 -1.0347 -1.0865 24213TIP3 H234149 6.939 2.740 3.340 0.2926 0.3006 0.9766 24214TIP3 OH234150 5.140 3.594 2.026 -0.1246 0.3750 -0.3527 24214TIP3 H134151 5.115 3.599 2.119 1.2167 1.2229 -0.0008 24214TIP3 H234152 5.153 3.500 2.010 -1.3361 0.1244 0.0211 24215TIP3 OH234153 8.002 3.884 10.039 0.2261 0.2940 0.1620 24215TIP3 H134154 7.985 3.797 10.076 -0.0372 -1.2638 -3.2258 24215TIP3 H234155 7.932 3.897 9.976 1.4862 1.9801 -0.9620 24216TIP3 OH234156 11.228 5.779 0.653 0.0284 -0.1331 -0.2660 24216TIP3 H134157 11.288 5.705 0.665 -0.0329 -0.1553 -0.1072 24216TIP3 H234158 11.144 5.739 0.634 0.0631 -0.1015 -0.4908 24217TIP3 OH234159 8.968 2.772 0.691 -0.2351 0.0148 -0.4686 24217TIP3 H134160 9.035 2.709 0.664 -0.0790 0.1826 -0.4675 24217TIP3 H234161 9.013 2.832 0.750 0.1252 1.3460 -2.0403 24218TIP3 OH234162 9.939 1.954 10.857 -0.1337 -0.3775 0.1654 24218TIP3 H134163 9.853 1.933 10.822 -0.3419 -0.5759 0.7854 24218TIP3 H234164 9.994 1.966 10.779 -1.2220 1.9844 -0.3179 24219TIP3 OH234165 0.588 3.628 2.971 -0.1977 -0.0892 0.3846 24219TIP3 H134166 0.632 3.691 3.029 -1.4068 1.3065 -0.1398 24219TIP3 H234167 0.658 3.571 2.939 0.9157 0.8578 1.0621 24220TIP3 OH234168 9.072 10.161 2.339 0.3971 0.1909 -0.4152 24220TIP3 H134169 9.052 10.175 2.246 -0.3227 -0.2969 -0.3402 24220TIP3 H234170 9.100 10.247 2.371 0.2664 0.4487 -0.9874 24221TIP3 OH234171 1.040 6.493 8.914 -0.1749 -0.1436 0.6314 24221TIP3 H134172 1.053 6.399 8.928 0.3734 -0.0245 0.9461 24221TIP3 H234173 1.128 6.528 8.904 -0.3887 0.3145 0.3518 24222TIP3 OH234174 12.094 5.287 0.729 -0.2341 0.3811 -0.3945 24222TIP3 H134175 12.067 5.302 0.638 -0.4467 -0.2944 -0.4480 24222TIP3 H234176 12.045 5.352 0.779 -1.6457 -0.5149 -0.5441 24223TIP3 OH234177 5.133 4.546 2.294 0.2971 -0.5015 -0.3143 24223TIP3 H134178 5.047 4.578 2.265 0.4058 0.0426 -0.0508 24223TIP3 H234179 5.184 4.626 2.308 1.1482 -0.8415 -1.3838 24224TIP3 OH234180 0.224 5.958 3.331 0.1618 0.3070 0.0404 24224TIP3 H134181 0.204 6.014 3.406 -1.6089 -1.1562 0.7396 24224TIP3 H234182 0.319 5.950 3.332 0.2477 1.1723 1.4903 24225TIP3 OH234183 4.806 7.276 10.195 -0.0819 -0.1179 -0.0163 24225TIP3 H134184 4.856 7.354 10.219 0.9593 -0.5232 -0.7689 24225TIP3 H234185 4.817 7.216 10.269 -0.5601 0.3038 0.3944 24226TIP3 OH234186 4.422 8.730 3.420 -0.3733 -0.1237 0.1945 24226TIP3 H134187 4.380 8.709 3.503 -0.4916 0.5287 0.3070 24226TIP3 H234188 4.379 8.673 3.356 -0.6251 -0.2768 0.4989 24227TIP3 OH234189 10.772 2.190 9.244 -0.7516 0.4181 -0.3483 24227TIP3 H134190 10.847 2.250 9.254 -0.9443 0.9525 -1.8315 24227TIP3 H234191 10.803 2.107 9.280 0.1028 0.9636 0.2316 24228TIP3 OH234192 10.482 11.832 1.322 -0.4192 -0.2842 0.0196 24228TIP3 H134193 10.404 11.881 1.297 1.2747 1.2087 -3.0368 24228TIP3 H234194 10.511 11.791 1.240 3.1018 1.0468 0.4025 24229TIP3 OH234195 7.507 7.328 2.803 0.2354 0.4151 -0.2750 24229TIP3 H134196 7.457 7.247 2.808 -3.4433 2.3216 -1.6232 24229TIP3 H234197 7.523 7.341 2.709 -0.8656 2.0248 -0.2894 24230TIP3 OH234198 10.846 0.980 8.615 -0.2247 0.1413 0.0164 24230TIP3 H134199 10.934 0.947 8.602 0.2250 1.3260 -0.0134 24230TIP3 H234200 10.813 0.996 8.527 -0.7805 -1.0275 -0.0151 24231TIP3 OH234201 2.270 6.482 2.793 0.0381 -1.0080 -0.0585 24231TIP3 H134202 2.344 6.493 2.734 0.5671 -0.2911 0.7086 24231TIP3 H234203 2.294 6.533 2.871 -1.2438 -0.7840 0.2122 24232TIP3 OH234204 5.252 0.085 8.013 -0.2834 0.0156 0.0847 24232TIP3 H134205 5.301 0.071 8.094 0.7940 1.3557 -0.2949 24232TIP3 H234206 5.315 0.123 7.952 0.1376 -4.5920 -2.8558 24233TIP3 OH234207 10.654 8.213 0.964 -0.0702 -0.5606 0.8604 24233TIP3 H134208 10.715 8.203 0.891 -1.4798 -1.0383 -0.3221 24233TIP3 H234209 10.628 8.123 0.986 1.9209 -0.6092 3.4467 24234TIP3 OH234210 8.175 12.032 1.387 -0.4675 -0.8506 -0.0309 24234TIP3 H134211 8.082 12.013 1.396 -0.8476 0.5306 -0.8235 24234TIP3 H234212 8.197 12.004 1.298 -0.3297 -0.3949 -0.1415 24235TIP3 OH234213 11.868 8.173 1.002 0.3363 -1.0317 0.2070 24235TIP3 H134214 11.842 8.089 0.964 1.3976 -0.7286 -1.2910 24235TIP3 H234215 11.879 8.231 0.927 -2.0408 1.0057 1.2886 24236TIP3 OH234216 3.053 7.371 0.852 -0.7950 -0.0636 -0.3762 24236TIP3 H134217 3.107 7.388 0.774 -0.2646 0.8089 0.1631 24236TIP3 H234218 3.103 7.307 0.902 -1.4991 -1.2090 -1.1030 24237TIP3 OH234219 2.356 9.596 1.022 -0.0587 0.5006 0.1232 24237TIP3 H134220 2.355 9.658 1.094 -0.4678 0.3074 0.2817 24237TIP3 H234221 2.307 9.521 1.053 -2.4447 1.3899 -1.2206 24238TIP3 OH234222 10.832 8.126 8.346 0.0122 -0.1593 0.2962 24238TIP3 H134223 10.870 8.059 8.403 -0.8499 -0.9585 -0.0246 24238TIP3 H234224 10.739 8.126 8.368 -0.0613 0.6598 0.0048 24239TIP3 OH234225 10.670 0.963 10.549 0.1352 0.3837 -0.0054 24239TIP3 H134226 10.694 0.890 10.491 2.5037 0.1874 1.1081 24239TIP3 H234227 10.740 1.027 10.536 -0.3164 1.1557 1.2480 24240TIP3 OH234228 2.086 6.722 1.255 -0.0476 0.6761 -0.4614 24240TIP3 H134229 2.112 6.811 1.232 0.7931 0.4520 -0.4241 24240TIP3 H234230 1.990 6.725 1.260 -0.1330 1.1970 -2.0016 24241TIP3 OH234231 2.351 1.518 10.652 -0.0417 0.2725 -0.1920 24241TIP3 H134232 2.272 1.497 10.702 -1.6917 1.9262 -1.9480 24241TIP3 H234233 2.320 1.570 10.578 2.4524 -0.8197 -2.1597 24242TIP3 OH234234 7.794 11.757 8.512 0.0102 0.3975 -0.3499 24242TIP3 H134235 7.722 11.712 8.556 1.0281 -0.6132 0.3498 24242TIP3 H234236 7.826 11.819 8.577 0.5323 -0.0179 -0.1980 24243TIP3 OH234237 9.721 9.827 10.804 -0.1459 0.1374 -0.4380 24243TIP3 H134238 9.739 9.887 10.876 -2.7214 0.6533 -0.1053 24243TIP3 H234239 9.756 9.743 10.832 0.0843 0.6418 0.8234 24244TIP3 OH234240 10.200 3.551 9.739 -0.8780 -0.3176 0.4696 24244TIP3 H134241 10.284 3.571 9.781 -0.2532 1.2643 -1.3560 24244TIP3 H234242 10.225 3.510 9.656 -1.8711 0.4676 -0.2476 24245TIP3 OH234243 4.676 5.629 1.593 -0.4636 0.1933 0.4070 24245TIP3 H134244 4.629 5.580 1.661 -0.0978 -0.4643 0.1901 24245TIP3 H234245 4.740 5.567 1.559 0.5572 1.0640 0.6776 24246TIP3 OH234246 3.757 0.632 1.482 0.0305 0.3719 0.0998 24246TIP3 H134247 3.707 0.565 1.434 -0.3918 0.1608 0.8241 24246TIP3 H234248 3.789 0.690 1.414 -2.1779 1.1809 -0.3455 24247TIP3 OH234249 9.940 7.038 9.631 0.2199 -0.2285 0.1911 24247TIP3 H134250 9.918 7.105 9.567 4.2491 1.7081 0.4475 24247TIP3 H234251 9.947 6.957 9.581 -0.8716 0.3370 -0.9276 24248TIP3 OH234252 9.998 7.610 2.468 -0.1092 0.4547 0.8443 24248TIP3 H134253 9.977 7.527 2.512 -1.5430 0.1885 -0.2993 24248TIP3 H234254 9.985 7.676 2.536 -0.0023 -0.1429 1.4697 24249TIP3 OH234255 7.055 9.564 8.553 0.6550 0.0737 -0.6062 24249TIP3 H134256 7.051 9.600 8.641 -0.5919 1.1187 -1.0656 24249TIP3 H234257 7.112 9.487 8.561 0.9898 0.4598 0.9837 24250TIP3 OH234258 10.904 10.238 2.976 -0.1743 -0.3119 -0.2376 24250TIP3 H134259 10.922 10.187 3.055 0.0888 0.9875 0.5699 24250TIP3 H234260 10.887 10.327 3.007 -1.9867 -0.1481 -1.4839 24251TIP3 OH234261 8.742 11.933 8.721 -0.5781 -0.2507 0.2923 24251TIP3 H134262 8.681 11.927 8.795 -0.3242 0.7557 0.6012 24251TIP3 H234263 8.762 11.842 8.699 -3.1092 -0.6720 -0.6185 24252TIP3 OH234264 2.807 6.321 0.361 -0.1200 0.4833 -0.1474 24252TIP3 H134265 2.764 6.377 0.297 0.6104 -0.7735 -1.8148 24252TIP3 H234266 2.888 6.294 0.319 0.7048 0.1018 1.5824 24253TIP3 OH234267 4.169 0.886 1.499 -0.0096 -0.2203 0.5155 24253TIP3 H134268 4.245 0.831 1.478 -1.0241 -1.8100 0.8700 24253TIP3 H234269 4.184 0.913 1.590 0.6378 0.3716 0.2451 24254TIP3 OH234270 4.783 3.853 0.368 -0.4614 -0.0397 -0.3487 24254TIP3 H134271 4.804 3.779 0.425 -2.5408 0.0396 0.5852 24254TIP3 H234272 4.780 3.929 0.426 -3.3951 -0.0832 -0.3267 24255TIP3 OH234273 4.321 2.397 9.271 0.3072 -0.3951 0.2818 24255TIP3 H134274 4.316 2.302 9.270 1.1069 -0.4500 0.2896 24255TIP3 H234275 4.321 2.420 9.364 3.9746 -0.6906 0.5193 24256TIP3 OH234276 5.957 4.674 2.385 -0.0947 0.2183 -0.3391 24256TIP3 H134277 5.932 4.670 2.292 0.3768 0.7918 -0.4979 24256TIP3 H234278 6.016 4.600 2.397 1.1445 1.0785 -0.9163 24257TIP3 OH234279 3.010 1.962 8.720 0.4414 0.1639 0.1624 24257TIP3 H134280 2.953 2.014 8.776 0.9540 0.4959 0.3915 24257TIP3 H234281 3.096 1.968 8.762 0.8211 0.3651 -0.6183 24258TIP3 OH234282 10.716 0.357 8.992 0.6178 -0.0785 0.0626 24258TIP3 H134283 10.660 0.366 8.915 1.3792 0.3633 -0.4522 24258TIP3 H234284 10.770 0.436 8.991 1.5835 -0.7277 0.2697 24259TIP3 OH234285 4.508 8.175 8.132 0.3306 -0.5254 -0.6183 24259TIP3 H134286 4.485 8.130 8.213 1.3197 -1.5024 -0.8544 24259TIP3 H234287 4.542 8.106 8.075 1.8661 0.5096 -1.0096 24260TIP3 OH234288 9.408 7.604 10.278 -0.1122 -0.2039 -0.3901 24260TIP3 H134289 9.442 7.515 10.269 2.1187 0.7366 -2.5893 24260TIP3 H234290 9.473 7.650 10.331 -0.2542 0.5637 -0.8580 24261TIP3 OH234291 10.649 5.883 10.826 -0.2484 0.0393 0.1401 24261TIP3 H134292 10.570 5.879 10.881 -0.2992 0.4967 0.0992 24261TIP3 H234293 10.617 5.904 10.739 -0.0212 0.9419 0.2668 24262TIP3 OH234294 2.286 9.957 2.912 -0.3534 -0.1048 -0.6707 24262TIP3 H134295 2.236 10.039 2.915 0.6704 0.5420 2.3948 24262TIP3 H234296 2.221 9.889 2.930 -0.7954 0.2961 -0.7359 24263TIP3 OH234297 12.136 7.259 2.636 0.9105 -0.1584 0.1020 24263TIP3 H134298 0.022 7.279 2.712 -2.8982 0.1728 3.0047 24263TIP3 H234299 0.000 7.174 2.606 3.1725 0.1545 1.4153 24264TIP3 OH234300 4.934 3.118 2.632 -0.4368 -0.3606 -0.0428 24264TIP3 H134301 4.964 3.144 2.545 3.6724 -1.9695 0.6680 24264TIP3 H234302 4.872 3.047 2.615 0.0796 -0.4804 -1.6318 24265TIP3 OH234303 0.915 11.034 8.798 -0.0183 -0.2015 0.8914 24265TIP3 H134304 0.890 11.013 8.708 -0.6910 2.6087 0.3433 24265TIP3 H234305 0.977 11.106 8.790 0.3777 -0.3011 2.6565 24266TIP3 OH234306 5.201 7.634 10.026 -0.3799 -0.3402 -0.2419 24266TIP3 H134307 5.198 7.708 9.965 0.1498 -0.9463 -1.0287 24266TIP3 H234308 5.289 7.637 10.063 -0.8548 0.3092 0.8880 24267TIP3 OH234309 8.492 7.303 1.800 0.2025 0.0017 0.6550 24267TIP3 H134310 8.501 7.231 1.737 -1.0245 -1.2460 1.8405 24267TIP3 H234311 8.575 7.351 1.793 0.9478 -1.3518 -0.3707 24268TIP3 OH234312 10.586 8.650 9.336 0.1416 -0.2515 0.6915 24268TIP3 H134313 10.642 8.725 9.318 1.2671 -1.2300 -0.0786 24268TIP3 H234314 10.561 8.617 9.249 -1.8213 0.2663 1.0106 24269TIP3 OH234315 2.780 2.970 2.765 0.1244 -0.2796 -0.5665 24269TIP3 H134316 2.771 2.988 2.859 1.3238 -0.5774 -0.3809 24269TIP3 H234317 2.792 3.056 2.725 -0.1369 -0.1716 -0.4150 24270TIP3 OH234318 2.965 9.988 2.788 -0.4547 0.3485 0.2915 24270TIP3 H134319 2.883 10.020 2.751 -0.7270 -1.4074 -0.7367 24270TIP3 H234320 2.956 10.003 2.882 -2.6283 -1.1203 0.3944 24271TIP3 OH234321 10.248 9.339 1.837 -0.4529 -0.4990 0.0991 24271TIP3 H134322 10.333 9.383 1.832 -0.8289 0.0941 -1.8709 24271TIP3 H234323 10.192 9.403 1.882 -0.5148 0.2949 -1.0538 24272TIP3 OH234324 11.874 10.228 8.921 -0.1131 0.2415 -0.0158 24272TIP3 H134325 11.790 10.216 8.966 0.1490 0.0197 0.4193 24272TIP3 H234326 11.860 10.190 8.834 0.5692 -3.1125 1.1944 24273TIP3 OH234327 4.984 5.079 9.023 0.7122 0.5218 -0.0441 24273TIP3 H134328 4.917 5.062 8.957 -0.4951 2.7898 0.4825 24273TIP3 H234329 5.045 5.139 8.979 -0.3175 2.3695 0.9436 24274TIP3 OH234330 4.486 6.516 1.814 -0.3211 -0.7113 0.0591 24274TIP3 H134331 4.515 6.557 1.895 -2.1945 -0.0982 0.4495 24274TIP3 H234332 4.413 6.460 1.840 0.7863 -2.6664 -0.8002 24275TIP3 OH234333 7.187 9.811 0.299 -0.5459 -0.6097 0.8925 24275TIP3 H134334 7.241 9.756 0.243 -1.2568 -0.4445 0.0238 24275TIP3 H234335 7.120 9.752 0.334 -0.7113 -0.5010 0.7603 24276TIP3 OH234336 2.024 10.837 0.908 -0.2506 0.1206 -0.3534 24276TIP3 H134337 2.075 10.775 0.960 -2.1201 -2.1103 -0.9719 24276TIP3 H234338 1.934 10.825 0.939 -0.7028 2.4547 -0.6265 24277TIP3 OH234339 5.213 2.131 10.558 0.3398 -0.0914 -0.3787 24277TIP3 H134340 5.284 2.192 10.577 0.1607 0.8685 -2.4693 24277TIP3 H234341 5.230 2.055 10.614 -0.1030 2.2658 3.2200 24278TIP3 OH234342 10.060 6.606 7.081 -0.0713 -0.4812 0.3302 24278TIP3 H134343 10.139 6.625 7.031 -0.8982 -0.0820 -0.8523 24278TIP3 H234344 10.088 6.541 7.146 1.3699 0.1718 0.3840 24279TIP3 OH234345 5.086 7.311 2.141 -0.1403 -0.1014 -0.4043 24279TIP3 H134346 5.063 7.224 2.174 0.3989 0.0764 0.4729 24279TIP3 H234347 5.005 7.360 2.143 -0.4550 -0.5835 -0.9273 24280TIP3 OH234348 12.129 6.957 0.347 0.1029 0.5217 -0.1117 24280TIP3 H134349 0.051 6.922 0.351 0.0092 0.4249 2.2700 24280TIP3 H234350 12.084 6.915 0.420 -2.0808 0.1443 -1.6000 24281TIP3 OH234351 7.995 11.395 3.345 -0.3617 1.1437 0.2452 24281TIP3 H134352 8.057 11.327 3.369 -0.3155 1.1143 0.0428 24281TIP3 H234353 7.985 11.448 3.424 -1.0810 0.3770 0.6852 24282TIP3 OH234354 3.869 8.793 2.512 0.2972 0.1093 -0.0468 24282TIP3 H134355 3.952 8.755 2.483 0.0034 -0.5462 -0.0393 24282TIP3 H234356 3.892 8.844 2.590 0.7112 0.0225 -0.1094 24283TIP3 OH234357 4.588 5.541 0.232 0.2428 -0.1622 0.0328 24283TIP3 H134358 4.630 5.471 0.181 -0.4686 -1.0630 0.6588 24283TIP3 H234359 4.629 5.535 0.318 0.8403 0.8155 -0.1674 24284TIP3 OH234360 4.220 10.938 10.117 -0.2736 -0.9121 -0.4599 24284TIP3 H134361 4.235 10.896 10.033 -2.1823 -0.3033 -1.1631 24284TIP3 H234362 4.128 10.920 10.137 -0.9494 2.0831 -0.3746 24285TIP3 OH234363 8.689 8.984 0.128 -0.4058 -0.3346 0.0402 24285TIP3 H134364 8.671 9.009 0.219 1.8789 -1.2810 0.8289 24285TIP3 H234365 8.759 9.043 0.100 -1.3095 0.1709 -1.2607 24286TIP3 OH234366 1.165 2.584 2.828 0.2775 0.2053 -0.5508 24286TIP3 H134367 1.084 2.546 2.795 -0.1937 0.6558 0.0562 24286TIP3 H234368 1.231 2.561 2.763 -0.7929 1.9471 -2.3747 24287TIP3 OH234369 11.145 8.357 9.198 0.4828 0.1438 -0.0762 24287TIP3 H134370 11.127 8.391 9.285 -0.1522 2.0236 -0.8902 24287TIP3 H234371 11.063 8.315 9.171 -0.5111 2.5076 -1.0140 24288TIP3 OH234372 1.203 7.191 10.093 0.3016 -0.3504 0.7064 24288TIP3 H134373 1.198 7.236 10.009 3.0163 -2.0560 -0.5076 24288TIP3 H234374 1.158 7.249 10.154 -0.3815 1.7126 -1.5966 24289TIP3 OH234375 5.570 6.905 1.709 0.2892 0.0666 -0.1775 24289TIP3 H134376 5.602 6.981 1.662 1.9377 -0.8571 -0.6204 24289TIP3 H234377 5.613 6.909 1.794 0.3535 -0.3415 -0.1877 24290TIP3 OH234378 9.160 10.981 0.939 0.6781 -0.4035 0.0195 24290TIP3 H134379 9.140 11.007 0.849 1.5098 -1.9733 -0.6789 24290TIP3 H234380 9.126 11.051 0.993 2.1678 1.7556 -1.6514 24291TIP3 OH234381 8.964 0.782 2.553 -0.1778 0.2022 0.6615 24291TIP3 H134382 8.900 0.842 2.591 -0.9907 1.1484 -2.0093 24291TIP3 H234383 9.049 0.823 2.568 -0.6627 1.6703 -0.4422 24292TIP3 OH234384 8.678 11.225 2.697 -0.5569 -0.1352 0.5116 24292TIP3 H134385 8.683 11.174 2.777 1.7494 -1.2497 -0.2446 24292TIP3 H234386 8.716 11.310 2.720 1.0035 -0.7773 0.4255 24293TIP3 OH234387 3.119 4.499 1.820 -1.0788 0.7311 -0.0676 24293TIP3 H134388 3.109 4.570 1.883 1.6892 -0.2087 1.5914 24293TIP3 H234389 3.062 4.430 1.853 -1.9939 1.3154 -0.3802 24294TIP3 OH234390 8.446 11.547 10.981 0.0079 -0.1942 0.4780 24294TIP3 H134391 8.371 11.494 11.007 1.8604 -1.9028 2.8606 24294TIP3 H234392 8.520 11.485 10.983 1.8094 1.8405 0.3804 24295TIP3 OH234393 4.715 7.895 2.845 0.0550 0.2101 -0.8458 24295TIP3 H134394 4.641 7.932 2.797 -0.3010 1.7486 0.7834 24295TIP3 H234395 4.726 7.953 2.920 -1.2536 -3.5158 2.5903 24296TIP3 OH234396 1.547 9.268 1.105 -0.9467 -0.6969 0.0440 24296TIP3 H134397 1.588 9.243 1.023 0.7500 0.8964 0.3378 24296TIP3 H234398 1.615 9.316 1.152 -2.1835 -0.7093 1.9634 24297TIP3 OH234399 3.218 9.560 7.300 -0.1420 -0.0617 -0.2479 24297TIP3 H134400 3.204 9.569 7.206 0.0062 -0.0401 -0.2678 24297TIP3 H234401 3.219 9.465 7.315 -0.0506 -0.0669 -0.2855 24298TIP3 OH234402 8.055 10.088 8.877 0.3043 -0.0846 0.3403 24298TIP3 H134403 7.995 10.111 8.948 -0.8007 2.2045 -1.2107 24298TIP3 H234404 8.120 10.031 8.918 -0.8325 0.3558 2.9452 24299TIP3 OH234405 10.078 1.963 0.650 -0.0819 -0.0206 0.0549 24299TIP3 H134406 10.131 2.011 0.715 -0.3573 1.0521 -0.4833 24299TIP3 H234407 10.100 1.871 0.664 -0.2774 0.1638 1.7990 24300TIP3 OH234408 4.755 4.670 9.926 0.8699 0.1439 0.0358 24300TIP3 H134409 4.796 4.719 9.998 0.5374 1.3655 -0.5749 24300TIP3 H234410 4.671 4.713 9.912 1.1799 0.3206 -1.4646 24301TIP3 OH234411 4.600 3.107 10.502 0.1077 -0.0201 -0.3917 24301TIP3 H134412 4.581 3.063 10.585 -0.3254 0.3666 -0.2803 24301TIP3 H234413 4.696 3.110 10.498 0.1769 -1.6483 -0.7675 24302TIP3 OH234414 1.742 11.193 1.022 0.2746 0.0436 0.2502 24302TIP3 H134415 1.678 11.125 1.003 -0.5853 0.8353 0.2903 24302TIP3 H234416 1.752 11.241 0.939 1.5286 -0.6389 -0.0311 24303TIP3 OH234417 4.834 4.054 9.882 -0.2015 0.1536 -0.7822 24303TIP3 H134418 4.899 4.122 9.900 -0.4082 0.3099 -0.6242 24303TIP3 H234419 4.873 3.973 9.916 -1.0800 0.6222 1.4706 24304TIP3 OH234420 8.124 9.614 1.474 -0.1864 0.2328 -0.0339 24304TIP3 H134421 8.037 9.631 1.437 1.2473 3.9151 -2.2320 24304TIP3 H234422 8.139 9.520 1.459 -3.2813 -0.2712 -0.6019 24305TIP3 OH234423 7.408 6.100 1.308 0.6861 -0.7917 -0.4094 24305TIP3 H134424 7.352 6.171 1.340 1.4567 -0.7017 0.7650 24305TIP3 H234425 7.412 6.114 1.213 0.3625 0.3846 -0.2604 24306TIP3 OH234426 10.947 9.049 9.246 0.9684 0.3939 0.0895 24306TIP3 H134427 11.004 9.105 9.193 0.3164 1.1330 0.1548 24306TIP3 H234428 10.861 9.089 9.239 1.1995 1.7533 3.3728 24307TIP3 OH234429 9.709 5.412 9.264 -0.8575 -0.0864 -0.0386 24307TIP3 H134430 9.711 5.359 9.344 0.0798 -0.7348 -0.4779 24307TIP3 H234431 9.671 5.354 9.198 -3.7364 1.1431 0.3857 24308TIP3 OH234432 0.031 1.918 3.189 0.7958 -0.1525 0.6981 24308TIP3 H134433 0.091 1.980 3.230 2.5034 -1.4910 0.3226 24308TIP3 H234434 0.087 1.846 3.160 -0.8582 -0.9490 -0.6659 24309TIP3 OH234435 0.265 10.201 0.632 -0.5222 -0.1684 -0.3645 24309TIP3 H134436 0.175 10.219 0.661 -0.2449 2.0273 -0.6946 24309TIP3 H234437 0.314 10.193 0.714 -1.0050 -1.4169 -0.1799 24310TIP3 OH234438 0.204 3.275 1.620 -0.1758 -0.7404 -0.4397 24310TIP3 H134439 0.295 3.277 1.589 0.3681 2.7700 0.8785 24310TIP3 H234440 0.167 3.359 1.591 -2.7324 -1.6953 -0.1424 24311TIP3 OH234441 4.800 3.508 0.816 -0.3640 -0.0474 0.4740 24311TIP3 H134442 4.866 3.481 0.752 -0.0183 0.8088 0.4442 24311TIP3 H234443 4.847 3.508 0.900 -0.6170 -0.4527 0.6185 24312TIP3 OH234444 1.803 11.404 1.840 -0.2510 0.1865 -0.0805 24312TIP3 H134445 1.738 11.411 1.770 -1.1782 1.8544 0.8746 24312TIP3 H234446 1.870 11.469 1.817 -0.2207 0.2698 0.2365 24313TIP3 OH234447 5.762 10.862 10.292 -0.5135 -0.2727 0.2964 24313TIP3 H134448 5.761 10.926 10.363 -0.1422 0.4377 -0.3188 24313TIP3 H234449 5.842 10.811 10.308 -0.5100 -0.2143 0.4695 24314TIP3 OH234450 3.139 10.807 9.926 0.1316 -0.3064 -0.6300 24314TIP3 H134451 3.178 10.887 9.890 0.2982 0.1989 0.5848 24314TIP3 H234452 3.214 10.752 9.948 0.0998 -0.0886 0.0556 24315TIP3 OH234453 10.187 1.214 1.299 -0.6194 -0.1315 0.1772 24315TIP3 H134454 10.214 1.128 1.330 -0.2723 -0.8271 -1.9302 24315TIP3 H234455 10.251 1.237 1.232 -2.3316 0.4446 -1.3553 24316TIP3 OH234456 7.927 5.908 1.429 0.2839 -0.2899 0.1072 24316TIP3 H134457 8.003 5.926 1.485 -0.3850 0.9557 0.6680 24316TIP3 H234458 7.864 5.867 1.487 -0.6241 1.5095 0.4752 24317TIP3 OH234459 8.038 4.801 7.809 -0.2229 -0.0415 0.5615 24317TIP3 H134460 8.003 4.757 7.731 -0.0382 0.7939 -0.0023 24317TIP3 H234461 7.963 4.808 7.868 -0.1292 -1.6253 0.9072 24318TIP3 OH234462 8.990 4.064 1.062 0.0597 -0.2895 -0.4586 24318TIP3 H134463 8.958 3.984 1.019 -1.5688 -0.4036 0.8674 24318TIP3 H234464 9.021 4.033 1.148 1.8645 0.1596 -0.8941 24319TIP3 OH234465 1.847 2.556 3.002 0.0991 -0.5004 -0.7605 24319TIP3 H134466 1.907 2.580 3.073 0.2850 -0.6726 -0.8569 24319TIP3 H234467 1.795 2.635 2.987 -1.1991 -0.9900 0.7912 24320TIP3 OH234468 9.961 0.094 0.710 -0.2599 0.6972 0.1112 24320TIP3 H134469 9.902 0.128 0.642 0.0304 0.9840 0.0005 24320TIP3 H234470 10.049 0.115 0.678 -0.1041 0.4245 0.3576 24321TIP3 OH234471 2.201 11.559 3.102 -0.0689 -0.7155 0.1032 24321TIP3 H134472 2.270 11.607 3.148 -1.4081 -0.2511 1.7390 24321TIP3 H234473 2.177 11.615 3.028 2.7529 -1.8901 -1.9025 24322TIP3 OH234474 1.665 0.420 8.972 -0.1980 -0.2992 0.1467 24322TIP3 H134475 1.699 0.431 8.884 -1.5164 0.8636 -0.2481 24322TIP3 H234476 1.665 0.508 9.010 0.5635 -0.8056 1.4134 24323TIP3 OH234477 3.791 4.937 3.398 -0.2174 -0.3463 0.5257 24323TIP3 H134478 3.885 4.925 3.412 0.0053 -1.4487 -1.5304 24323TIP3 H234479 3.785 5.013 3.340 -0.5649 -0.5048 0.3509 24324TIP3 OH234480 4.692 6.042 8.508 -0.3919 0.0517 0.0721 24324TIP3 H134481 4.623 6.106 8.523 0.8953 1.5814 -0.2508 24324TIP3 H234482 4.749 6.049 8.585 -0.6962 -1.3782 0.4647 24325TIP3 OH234483 1.766 9.352 1.748 0.0206 -0.2295 -0.0561 24325TIP3 H134484 1.738 9.396 1.828 2.7877 2.3631 -0.3665 24325TIP3 H234485 1.813 9.274 1.779 -0.6028 -0.3214 0.7052 24326TIP3 OH234486 0.247 10.394 0.888 0.0602 -0.5491 -1.2596 24326TIP3 H134487 0.303 10.429 0.818 0.9630 1.3241 0.3135 24326TIP3 H234488 0.232 10.468 0.946 0.1933 -2.2499 1.0836 24327TIP3 OH234489 7.326 1.430 1.441 0.1075 -0.1787 0.5475 24327TIP3 H134490 7.286 1.352 1.480 -0.9218 -0.3440 -0.7830 24327TIP3 H234491 7.287 1.503 1.488 -1.1596 -0.3738 -0.1539 24328TIP3 OH234492 0.281 1.432 2.831 0.1618 -0.0915 -0.1470 24328TIP3 H134493 0.363 1.466 2.795 0.6304 -2.0528 -1.0623 24328TIP3 H234494 0.308 1.367 2.895 -0.6967 0.3073 0.6403 24329TIP3 OH234495 1.442 11.773 10.722 -0.7177 -0.1184 0.2349 24329TIP3 H134496 1.467 11.812 10.806 -1.1722 0.4051 0.1321 24329TIP3 H234497 1.410 11.846 10.670 -0.4758 -0.4513 -0.3848 24330TIP3 OH234498 1.703 2.612 7.041 0.1421 0.4947 0.7743 24330TIP3 H134499 1.629 2.594 6.983 -0.2562 1.8835 0.8271 24330TIP3 H234500 1.777 2.629 6.982 0.1583 0.2064 0.7095 24331TIP3 OH234501 12.081 6.352 7.965 -0.1584 -0.1488 0.0561 24331TIP3 H134502 12.154 6.342 8.026 -0.8168 2.1741 1.3348 24331TIP3 H234503 12.012 6.297 8.001 -0.0350 0.0129 0.5400 24332TIP3 OH234504 1.321 7.233 2.677 0.2511 0.2732 0.1641 24332TIP3 H134505 1.283 7.262 2.594 1.4432 0.1360 -0.4496 24332TIP3 H234506 1.409 7.268 2.676 1.0230 -1.5574 0.3672 24333TIP3 OH234507 1.765 4.533 1.216 -0.0974 -0.6353 0.0542 24333TIP3 H134508 1.697 4.593 1.247 -0.2081 -0.7389 0.0104 24333TIP3 H234509 1.762 4.539 1.121 0.6009 0.0822 0.0717 24334TIP3 OH234510 0.553 11.003 3.588 -0.2536 0.6453 -0.0080 24334TIP3 H134511 0.484 11.002 3.655 -1.1851 1.7471 -0.8976 24334TIP3 H234512 0.553 11.093 3.556 2.1432 0.8675 0.4612 24335TIP3 OH234513 10.445 8.607 8.848 0.1544 -0.2713 -0.6003 24335TIP3 H134514 10.360 8.584 8.811 0.3262 0.5478 -1.5349 24335TIP3 H234515 10.468 8.690 8.807 1.7324 -0.8166 -0.8857 24336TIP3 OH234516 1.936 9.497 8.739 -0.0655 -0.0740 0.2015 24336TIP3 H134517 1.958 9.454 8.821 -1.1759 2.6268 2.0578 24336TIP3 H234518 1.847 9.469 8.720 -0.4544 0.6361 0.9138 24337TIP3 OH234519 5.455 11.583 3.164 0.1611 0.4194 0.3034 24337TIP3 H134520 5.512 11.521 3.208 -0.8696 -0.3291 0.6175 24337TIP3 H234521 5.515 11.647 3.125 1.1766 -0.0485 1.0506 24338TIP3 OH234522 4.572 4.090 8.727 0.4846 0.0342 -0.1113 24338TIP3 H134523 4.495 4.124 8.772 -0.5954 -2.4352 0.0994 24338TIP3 H234524 4.643 4.103 8.789 0.0328 1.3058 0.1720 24339TIP3 OH234525 8.299 7.913 0.271 0.3816 -0.3557 1.0438 24339TIP3 H134526 8.315 7.951 0.357 -0.2411 0.6586 0.7318 24339TIP3 H234527 8.211 7.942 0.247 0.1612 -1.4340 0.4764 24340TIP3 OH234528 6.966 6.291 2.147 -0.5017 0.5251 -0.1370 24340TIP3 H134529 7.031 6.242 2.098 0.5140 0.8424 0.8446 24340TIP3 H234530 6.989 6.382 2.134 -1.9051 0.7533 -1.3028 24341TIP3 OH234531 8.374 6.259 10.759 -0.4769 -0.6414 0.5287 24341TIP3 H134532 8.404 6.242 10.670 -0.7243 0.2891 0.2577 24341TIP3 H234533 8.336 6.347 10.755 -0.5560 -0.6212 1.5357 24342TIP3 OH234534 11.354 9.661 1.209 -0.1771 0.7474 -0.1614 24342TIP3 H134535 11.323 9.692 1.294 -0.4824 0.9648 -0.3534 24342TIP3 H234536 11.288 9.691 1.146 0.5319 1.4022 -0.6016 24343TIP3 OH234537 11.971 11.847 0.094 -0.2600 -0.2468 -0.2555 24343TIP3 H134538 12.065 11.862 0.100 -0.2582 0.6229 -1.7624 24343TIP3 H234539 11.933 11.902 0.162 0.3517 -1.6493 1.2968 24344TIP3 OH234540 0.285 5.098 1.276 -0.5560 0.2882 -0.0921 24344TIP3 H134541 0.339 5.019 1.282 0.7795 0.8036 -3.4149 24344TIP3 H234542 0.197 5.065 1.259 -0.1546 -0.5062 -0.7216 24345TIP3 OH234543 5.578 11.895 10.234 -0.1372 0.1580 -0.2317 24345TIP3 H134544 5.505 11.862 10.181 -1.6308 -0.1387 1.8562 24345TIP3 H234545 5.616 11.966 10.182 -1.0099 -0.6220 -1.9944 24346TIP3 OH234546 5.016 0.160 7.389 0.4505 0.5138 -0.3356 24346TIP3 H134547 5.112 0.158 7.392 0.4461 -0.0840 -0.4742 24346TIP3 H234548 4.995 0.246 7.351 0.9227 0.7446 -0.0782 24347TIP3 OH234549 6.249 6.792 0.965 0.2260 0.6957 0.4713 24347TIP3 H134550 6.246 6.885 0.945 0.0285 0.6470 0.2618 24347TIP3 H234551 6.161 6.771 0.996 0.2661 0.5787 0.5082 24348TIP3 OH234552 11.390 3.489 2.729 -0.2172 -0.4785 -0.1331 24348TIP3 H134553 11.312 3.526 2.688 0.0137 -1.1476 -1.2445 24348TIP3 H234554 11.361 3.463 2.816 -0.6630 1.2356 0.2524 24349TIP3 OH234555 11.545 8.683 8.200 -0.0114 -0.2272 0.3460 24349TIP3 H134556 11.473 8.624 8.225 -0.9986 1.3529 1.3994 24349TIP3 H234557 11.528 8.704 8.109 -0.7237 -0.1035 0.5005 24350TIP3 OH234558 5.379 9.412 1.978 0.0340 -0.4746 0.0093 24350TIP3 H134559 5.397 9.464 1.900 0.7098 -2.1084 -0.9789 24350TIP3 H234560 5.317 9.345 1.948 -2.5482 0.9210 1.7334 24351TIP3 OH234561 0.672 11.679 8.723 0.4424 -0.7270 -0.4819 24351TIP3 H134562 0.616 11.680 8.800 -0.4253 1.3058 -1.0557 24351TIP3 H234563 0.618 11.638 8.655 -0.3467 1.0650 -0.9875 24352TIP3 OH234564 1.388 0.870 11.016 0.5395 0.3235 -0.1629 24352TIP3 H134565 1.405 0.960 11.045 0.3622 1.0156 -2.1192 24352TIP3 H234566 1.347 0.879 10.931 -1.5001 -1.5890 0.5308 24353TIP3 OH234567 2.904 12.123 8.070 0.1591 0.1073 -0.3267 24353TIP3 H134568 2.895 12.060 7.999 -1.6295 0.3832 -0.3932 24353TIP3 H234569 2.825 12.112 8.122 -0.4310 2.5616 -0.5788 24354TIP3 OH234570 11.974 11.617 2.174 -0.2626 -0.0064 0.2066 24354TIP3 H134571 11.941 11.670 2.101 -0.9481 -0.8051 -0.0831 24354TIP3 H234572 12.022 11.679 2.229 0.1723 0.6445 -0.8575 24355TIP3 OH234573 8.422 10.381 10.537 -0.0565 0.2715 -0.1772 24355TIP3 H134574 8.332 10.349 10.528 0.0725 -0.1402 -0.0698 24355TIP3 H234575 8.455 10.386 10.448 0.1784 -0.6800 -0.1630 24356TIP3 OH234576 0.166 1.977 1.830 0.3864 -0.3312 0.4582 24356TIP3 H134577 0.189 2.049 1.889 1.2964 0.5813 -0.9319 24356TIP3 H234578 0.232 1.981 1.761 -0.8007 -1.1507 -0.7823 24357TIP3 OH234579 11.814 11.426 9.246 0.0133 0.1989 0.8428 24357TIP3 H134580 11.744 11.429 9.311 0.3387 -0.9455 1.2749 24357TIP3 H234581 11.774 11.457 9.165 -0.3522 1.7928 1.6112 24358TIP3 OH234582 9.093 3.962 10.635 -0.7076 0.3436 0.6568 24358TIP3 H134583 9.147 4.023 10.684 -1.2389 0.5953 0.9383 24358TIP3 H234584 9.133 3.959 10.548 1.2237 -1.3497 1.5219 24359TIP3 OH234585 1.174 3.365 0.274 0.7448 -0.2088 0.0671 24359TIP3 H134586 1.149 3.285 0.319 1.4145 0.5964 1.9841 24359TIP3 H234587 1.141 3.354 0.185 1.0591 -2.7105 0.1871 24360TIP3 OH234588 1.901 4.713 9.270 -0.0665 -0.7150 -0.0783 24360TIP3 H134589 1.978 4.661 9.291 -0.0118 -0.6142 -0.0343 24360TIP3 H234590 1.931 4.804 9.271 -0.4797 -0.5709 1.2371 24361TIP3 OH234591 0.847 5.724 1.794 0.1752 0.4159 -0.0852 24361TIP3 H134592 0.943 5.726 1.796 0.2236 -1.0564 0.4270 24361TIP3 H234593 0.826 5.677 1.714 -0.0423 -0.9424 0.7340 24362TIP3 OH234594 1.165 9.849 10.678 0.3444 0.2421 0.0335 24362TIP3 H134595 1.238 9.808 10.632 -0.1333 -0.9805 0.3267 24362TIP3 H234596 1.086 9.815 10.634 -0.1757 -1.8699 2.3390 24363TIP3 OH234597 0.618 3.362 0.905 -0.4104 0.7839 0.5499 24363TIP3 H134598 0.662 3.304 0.966 -0.7199 0.2175 0.2506 24363TIP3 H234599 0.528 3.369 0.938 -1.1383 -1.0995 -0.8617 24364TIP3 OH234600 11.067 9.985 10.220 0.4168 -0.7413 0.1201 24364TIP3 H134601 10.977 9.958 10.241 0.2890 -0.7082 -0.3773 24364TIP3 H234602 11.091 10.045 10.291 -0.1717 -0.2719 -0.0722 24365TIP3 OH234603 11.992 5.413 0.481 -0.0549 0.0525 -0.2133 24365TIP3 H134604 11.990 5.338 0.421 1.0062 -0.6710 0.6035 24365TIP3 H234605 11.911 5.407 0.531 0.5364 -1.2618 0.6373 24366TIP3 OH234606 10.673 0.993 3.392 -0.0238 0.0223 -0.3102 24366TIP3 H134607 10.724 1.053 3.446 -1.6812 0.9863 0.2366 24366TIP3 H234608 10.663 0.915 3.446 0.0096 0.2189 -0.0152 24367TIP3 OH234609 0.187 5.343 1.362 -0.0219 -0.7527 0.2271 24367TIP3 H134610 0.217 5.258 1.329 4.9154 1.1781 -1.1371 24367TIP3 H234611 0.202 5.338 1.457 0.6844 -1.2779 0.0993 24368TIP3 OH234612 7.534 10.803 7.895 -0.3899 0.0527 -0.2594 24368TIP3 H134613 7.565 10.811 7.985 -1.2859 0.6093 0.0155 24368TIP3 H234614 7.601 10.847 7.842 0.3267 -0.6036 0.0841 24369TIP3 OH234615 3.358 9.860 1.496 0.7449 -1.0121 -0.3100 24369TIP3 H134616 3.401 9.946 1.500 0.2296 -0.6258 -2.2457 24369TIP3 H234617 3.352 9.840 1.403 0.0530 -2.7728 0.0661 24370TIP3 OH234618 4.527 8.389 0.587 0.3741 0.0426 0.5456 24370TIP3 H134619 4.441 8.350 0.568 0.2841 0.3847 0.2355 24370TIP3 H234620 4.515 8.435 0.670 -0.4377 2.0936 -0.6117 24371TIP3 OH234621 10.511 11.001 1.716 0.0583 0.1705 0.0711 24371TIP3 H134622 10.536 11.091 1.694 -0.4555 0.7182 1.6165 24371TIP3 H234623 10.559 10.947 1.653 1.2260 1.4607 -0.1919 24372TIP3 OH234624 5.624 4.579 2.021 0.0096 -0.3104 -0.4617 24372TIP3 H134625 5.641 4.639 1.948 1.1024 -3.1659 -2.7552 24372TIP3 H234626 5.702 4.585 2.075 -0.8452 1.9048 0.6831 24373TIP3 OH234627 3.729 8.427 9.606 -0.3555 0.0492 -0.1167 24373TIP3 H134628 3.782 8.395 9.679 -1.1986 0.4002 0.6712 24373TIP3 H234629 3.644 8.385 9.618 -1.3581 2.1532 0.6975 24374TIP3 OH234630 7.112 0.927 8.264 -0.0510 -0.5990 -0.0471 24374TIP3 H134631 7.185 0.950 8.321 0.4634 -0.8316 -0.5939 24374TIP3 H234632 7.154 0.896 8.183 -0.6262 -4.2023 0.8706 24375TIP3 OH234633 7.682 2.103 9.520 0.5525 0.1999 0.2047 24375TIP3 H134634 7.761 2.051 9.506 -1.3021 -2.3419 -1.7301 24375TIP3 H234635 7.714 2.192 9.536 3.8315 -1.1504 1.9205 24376TIP3 OH234636 0.024 6.796 1.241 -0.5802 -0.1964 0.1483 24376TIP3 H134637 12.134 6.804 1.165 -0.5216 0.2330 0.1416 24376TIP3 H234638 12.156 6.724 1.292 0.0097 -1.1952 -0.8292 24377TIP3 OH234639 1.513 8.800 1.394 -0.0551 -0.3878 -0.3319 24377TIP3 H134640 1.576 8.850 1.446 1.5303 -0.8390 -1.7180 24377TIP3 H234641 1.549 8.711 1.393 -2.6693 -1.6338 1.8570 24378TIP3 OH234642 6.978 7.192 10.585 -0.1352 -0.3676 -0.0263 24378TIP3 H134643 7.074 7.193 10.584 -0.0921 0.3063 1.5237 24378TIP3 H234644 6.953 7.272 10.539 -0.0640 -1.5700 -2.3415 24379TIP3 OH234645 12.095 3.587 8.725 0.5745 0.2122 -0.4091 24379TIP3 H134646 12.147 3.573 8.646 -1.2093 -2.7851 -1.2426 24379TIP3 H234647 12.138 3.534 8.792 0.4809 0.4341 -0.1721 24380TIP3 OH234648 8.893 1.300 10.222 -0.0384 0.1069 0.3373 24380TIP3 H134649 8.806 1.286 10.183 0.2785 0.7497 -0.6321 24380TIP3 H234650 8.914 1.216 10.263 -0.8317 -0.2695 0.0025 24381TIP3 OH234651 9.641 3.391 10.484 0.4467 -0.7403 0.2321 24381TIP3 H134652 9.666 3.382 10.392 -0.1768 -1.7880 0.1421 24381TIP3 H234653 9.683 3.472 10.513 -0.6885 0.5126 -1.4108 24382TIP3 OH234654 4.522 4.603 0.722 0.3572 0.1717 -0.2272 24382TIP3 H134655 4.479 4.679 0.763 0.3711 -0.1027 0.3081 24382TIP3 H234656 4.461 4.531 0.734 0.3895 0.0750 -0.6465 24383TIP3 OH234657 3.932 9.276 2.409 -0.0120 0.2106 0.2973 24383TIP3 H134658 3.969 9.341 2.469 1.3618 1.5984 -1.9200 24383TIP3 H234659 3.837 9.288 2.416 0.1799 1.4074 1.0629 24384TIP3 OH234660 7.112 11.385 2.729 -0.6686 0.2103 -0.5315 24384TIP3 H134661 7.097 11.457 2.790 1.7010 -0.4025 0.9250 24384TIP3 H234662 7.171 11.326 2.777 0.8175 -0.6145 -3.1888 24385TIP3 OH234663 3.127 7.583 8.320 0.0143 -0.1423 0.3470 24385TIP3 H134664 3.132 7.509 8.259 -0.2539 1.6768 -2.0654 24385TIP3 H234665 3.033 7.598 8.331 0.0658 -0.3987 1.1440 24386TIP3 OH234666 4.670 1.374 1.368 0.2361 -0.2593 -0.0635 24386TIP3 H134667 4.610 1.447 1.383 -0.7701 -1.0072 -0.3441 24386TIP3 H234668 4.725 1.371 1.447 -0.6839 -0.1195 0.5927 24387TIP3 OH234669 2.645 8.564 9.409 0.6803 0.1691 -0.0989 24387TIP3 H134670 2.614 8.559 9.499 1.1385 2.5947 0.2688 24387TIP3 H234671 2.738 8.583 9.416 0.3436 2.4976 -0.9733 24388TIP3 OH234672 10.799 1.123 1.401 -0.2987 1.0136 -0.2528 24388TIP3 H134673 10.839 1.036 1.394 -0.0898 1.0665 0.2259 24388TIP3 H234674 10.843 1.174 1.333 0.6007 1.1170 0.3813 24389TIP3 OH234675 6.987 4.602 3.348 0.3678 0.7407 -0.4296 24389TIP3 H134676 6.954 4.692 3.355 0.4146 0.7889 -0.8166 24389TIP3 H234677 6.908 4.548 3.348 0.3692 0.7203 0.6492 24390TIP3 OH234678 0.183 5.900 9.811 0.0062 -0.1508 -0.6913 24390TIP3 H134679 0.131 5.823 9.790 0.7939 -0.7939 -0.3412 24390TIP3 H234680 0.187 5.949 9.729 0.6798 -1.1986 -1.3085 24391TIP3 OH234681 6.676 7.273 10.844 -0.4743 -0.8709 -0.1417 24391TIP3 H134682 6.634 7.250 10.927 -0.6092 -2.1451 -0.5301 24391TIP3 H234683 6.640 7.359 10.822 0.8523 0.2997 1.9398 24392TIP3 OH234684 2.515 4.645 1.343 0.2752 0.1135 0.7385 24392TIP3 H134685 2.561 4.728 1.349 -0.0348 0.3840 -0.3248 24392TIP3 H234686 2.472 4.634 1.428 -0.6271 1.6188 0.5124 24393TIP3 OH234687 6.109 7.860 10.789 0.0383 -0.5017 -0.4882 24393TIP3 H134688 6.202 7.868 10.772 0.3273 0.5158 1.3597 24393TIP3 H234689 6.067 7.888 10.708 1.3312 1.3707 -0.5692 24394TIP3 OH234690 5.888 5.107 8.867 -0.1841 0.2767 -0.0440 24394TIP3 H134691 5.925 5.195 8.867 -1.2372 0.7381 0.8808 24394TIP3 H234692 5.797 5.119 8.839 -1.5050 0.0529 3.6766 24395TIP3 OH234693 4.186 7.176 7.977 -1.0013 0.2563 0.3520 24395TIP3 H134694 4.239 7.117 7.923 2.0157 0.6494 2.6341 24395TIP3 H234695 4.205 7.263 7.942 -1.8450 0.2560 -0.1311 24396TIP3 OH234696 4.925 1.288 8.096 0.2824 0.2300 -0.2237 24396TIP3 H134697 5.006 1.241 8.115 1.0251 2.1095 1.6115 24396TIP3 H234698 4.938 1.326 8.009 0.4498 -1.2378 -0.8713 24397TIP3 OH234699 7.943 4.309 10.859 0.0717 0.0446 0.2923 24397TIP3 H134700 7.897 4.225 10.852 -0.4411 0.3599 -0.1914 24397TIP3 H234701 7.931 4.350 10.774 -0.3198 0.9310 0.7612 24398TIP3 OH234702 9.394 9.207 1.389 -0.3673 -0.3445 0.2287 24398TIP3 H134703 9.335 9.199 1.314 0.3645 -0.7709 -0.3063 24398TIP3 H234704 9.342 9.253 1.455 -1.4312 -1.0468 -0.0955 24399TIP3 OH234705 4.090 0.293 9.566 -0.4794 0.1144 0.1027 24399TIP3 H134706 4.126 0.354 9.502 -2.6863 1.8824 0.4271 24399TIP3 H234707 4.162 0.275 9.626 0.7438 0.8876 -1.0726 24400TIP3 OH234708 3.389 2.733 9.749 0.0775 -0.3823 0.6839 24400TIP3 H134709 3.359 2.665 9.689 2.2892 -1.0370 0.2383 24400TIP3 H234710 3.352 2.708 9.834 1.4183 -2.6414 0.6975 24401TIP3 OH234711 5.881 10.414 0.471 -0.1037 0.9479 0.2535 24401TIP3 H134712 5.956 10.442 0.418 0.3051 -1.0240 -0.3089 24401TIP3 H234713 5.870 10.482 0.536 1.3955 1.8899 -0.4336 24402TIP3 OH234714 5.206 7.345 1.410 0.1364 0.3773 0.3163 24402TIP3 H134715 5.258 7.266 1.425 -0.6765 -0.0600 0.9238 24402TIP3 H234716 5.254 7.392 1.342 -0.0858 -1.3368 -1.1221 24403TIP3 OH234717 6.054 10.055 10.684 -0.5318 -0.0324 -0.5738 24403TIP3 H134718 6.122 10.115 10.654 -1.2359 0.5265 -1.0951 24403TIP3 H234719 6.098 9.998 10.747 0.3932 0.3689 -0.8405 24404TIP3 OH234720 1.942 5.106 0.909 -0.1177 -0.0051 0.0263 24404TIP3 H134721 2.023 5.151 0.884 -1.8134 2.3627 -1.8422 24404TIP3 H234722 1.888 5.175 0.949 -0.8908 -1.7470 2.1692 24405TIP3 OH234723 4.897 8.860 10.979 0.7082 0.5098 0.2431 24405TIP3 H134724 4.949 8.791 10.939 2.8199 1.0898 1.8051 24405TIP3 H234725 4.959 8.910 11.033 -1.0043 2.7474 0.3279 24406TIP3 OH234726 3.712 1.856 2.111 0.2148 -0.1460 0.3253 24406TIP3 H134727 3.668 1.861 2.026 0.4204 -0.3247 0.2068 24406TIP3 H234728 3.670 1.784 2.156 -1.1851 1.1141 1.1285 24407TIP3 OH234729 10.463 11.303 0.375 -0.3186 0.3647 0.0633 24407TIP3 H134730 10.404 11.232 0.349 -1.0199 1.3062 -1.0047 24407TIP3 H234731 10.413 11.353 0.439 -1.8918 2.7398 -2.7775 24408TIP3 OH234732 8.079 6.447 9.548 0.1523 0.4144 -0.5814 24408TIP3 H134733 8.144 6.388 9.585 -0.9880 0.4070 1.5491 24408TIP3 H234734 8.123 6.533 9.547 0.9017 0.0393 -1.2101 24409TIP3 OH234735 8.578 6.124 1.234 0.1496 0.5399 0.2439 24409TIP3 H134736 8.525 6.203 1.225 1.4380 1.3442 -0.6455 24409TIP3 H234737 8.517 6.058 1.267 -1.6926 1.0963 -1.7678 24410TIP3 OH234738 5.055 0.350 9.576 -0.7931 0.5413 -0.2139 24410TIP3 H134739 5.149 0.343 9.562 -0.1357 1.4232 2.9663 24410TIP3 H234740 5.023 0.401 9.501 1.0681 -0.3435 -1.7051 24411TIP3 OH234741 11.314 8.715 7.796 -0.4049 -0.4383 0.2585 24411TIP3 H134742 11.240 8.773 7.777 0.3599 0.2849 -0.5975 24411TIP3 H234743 11.375 8.770 7.845 0.3617 -0.4803 -0.6272 24412TIP3 OH234744 5.047 4.759 7.857 0.1184 0.4451 -0.3846 24412TIP3 H134745 5.063 4.853 7.865 0.2230 0.3488 0.7286 24412TIP3 H234746 5.050 4.726 7.947 1.2296 -0.8155 -0.8450 24413TIP3 OH234747 11.897 10.209 2.814 -0.1387 0.0420 -0.2746 24413TIP3 H134748 11.819 10.253 2.781 -0.1910 -0.7838 -1.2886 24413TIP3 H234749 11.965 10.228 2.749 1.1776 2.5505 1.6113 24414TIP3 OH234750 5.263 4.066 1.977 0.4542 0.1386 0.2049 24414TIP3 H134751 5.169 4.060 1.959 0.4511 1.0949 -0.1299 24414TIP3 H234752 5.287 4.156 1.954 1.5735 -0.2677 -0.2952 24415TIP3 OH234753 0.272 5.230 2.166 -0.1613 -0.1154 0.1154 24415TIP3 H134754 0.188 5.188 2.149 1.3872 -2.4918 -2.4248 24415TIP3 H234755 0.321 5.166 2.217 -0.1077 1.6643 2.4996 24416TIP3 OH234756 1.344 3.362 9.647 0.3522 -0.6252 0.0023 24416TIP3 H134757 1.337 3.455 9.624 2.1129 -0.5597 -0.4427 24416TIP3 H234758 1.259 3.324 9.623 -0.1119 0.7105 -0.5534 24417TIP3 OH234759 2.809 1.503 7.474 -0.2564 0.2459 -0.5009 24417TIP3 H134760 2.870 1.443 7.518 1.2443 1.3217 -0.9972 24417TIP3 H234761 2.805 1.579 7.532 0.8539 1.2071 -1.6258 24418TIP3 OH234762 0.344 9.668 9.065 0.1817 -0.4620 -0.0956 24418TIP3 H134763 0.256 9.674 9.030 -0.0594 1.6661 0.7323 24418TIP3 H234764 0.385 9.752 9.044 2.1697 -1.5234 -0.7997 24419TIP3 OH234765 4.650 10.575 1.268 0.7965 0.1221 0.4435 24419TIP3 H134766 4.588 10.643 1.294 0.3189 -0.0530 -0.2242 24419TIP3 H234767 4.735 10.620 1.266 0.4408 0.7806 -0.3003 24420TIP3 OH234768 8.223 0.709 0.725 -0.3746 0.1139 -0.0483 24420TIP3 H134769 8.303 0.717 0.673 -0.0042 0.8795 0.6118 24420TIP3 H234770 8.225 0.785 0.783 -1.1806 -0.2988 0.5366 24421TIP3 OH234771 7.610 3.640 9.929 -0.0847 0.4088 -0.2839 24421TIP3 H134772 7.522 3.658 9.964 0.7630 -0.3183 2.4644 24421TIP3 H234773 7.652 3.587 9.997 1.8424 -0.9545 -2.4206 24422TIP3 OH234774 3.315 8.778 1.122 -0.6761 -0.0887 -0.0513 24422TIP3 H134775 3.332 8.761 1.215 -0.1103 0.4255 -0.0540 24422TIP3 H234776 3.257 8.707 1.095 -0.4284 -0.5362 0.5686 24423TIP3 OH234777 6.175 7.454 10.033 -0.1552 -0.2649 -0.4291 24423TIP3 H134778 6.107 7.387 10.025 -0.3840 0.0989 -1.6642 24423TIP3 H234779 6.225 7.427 10.110 -1.9933 -0.2527 0.8493 24424TIP3 OH234780 0.505 7.605 3.279 -0.3256 -0.6002 0.5283 24424TIP3 H134781 0.559 7.639 3.207 -0.8370 -1.7492 -0.4359 24424TIP3 H234782 0.417 7.600 3.242 -0.5463 -1.4843 1.1394 24425TIP3 OH234783 8.064 7.935 1.798 0.0233 -0.3048 0.3607 24425TIP3 H134784 8.082 7.961 1.888 0.8596 0.8393 -0.1037 24425TIP3 H234785 8.112 7.853 1.786 -0.3841 -0.6561 1.0427 24426TIP3 OH234786 0.306 9.368 9.024 0.1535 0.6855 -0.6718 24426TIP3 H134787 0.318 9.453 8.981 -0.9967 0.9057 -0.5749 24426TIP3 H234788 0.347 9.306 8.964 1.4477 1.3438 -0.5124 24427TIP3 OH234789 8.815 0.328 3.196 -0.5513 0.2160 0.2624 24427TIP3 H134790 8.835 0.416 3.164 -1.2940 0.1125 -0.5305 24427TIP3 H234791 8.838 0.330 3.288 -1.4491 1.5417 0.4805 24428TIP3 OH234792 8.682 7.743 0.494 0.0677 0.6544 0.4308 24428TIP3 H134793 8.758 7.689 0.472 -0.5355 -0.1286 0.2326 24428TIP3 H234794 8.607 7.692 0.465 -0.5324 1.5271 0.3992 24429TIP3 OH234795 7.804 10.110 9.969 -0.2295 -0.1770 0.6363 24429TIP3 H134796 7.892 10.138 9.942 -0.4666 -0.1437 -0.1070 24429TIP3 H234797 7.759 10.090 9.887 -0.6998 -0.8505 1.0534 24430TIP3 OH234798 6.093 10.112 10.360 0.5162 0.0704 -0.3555 24430TIP3 H134799 6.071 10.071 10.444 -1.6472 1.1146 -0.3618 24430TIP3 H234800 6.009 10.127 10.317 1.3374 2.5669 -1.2660 24431TIP3 OH234801 6.717 4.531 8.573 0.2572 0.1717 -0.4231 24431TIP3 H134802 6.778 4.589 8.617 -0.7367 -0.1213 1.4299 24431TIP3 H234803 6.753 4.443 8.587 -0.3394 0.0345 0.2944 24432TIP3 OH234804 0.603 11.063 2.888 0.4066 -0.2900 0.8503 24432TIP3 H134805 0.552 10.982 2.886 -1.1545 0.6306 1.2359 24432TIP3 H234806 0.552 11.124 2.833 0.5749 0.9579 2.0282 24433TIP3 OH234807 4.973 1.010 4.236 -0.3194 0.3845 0.1288 24433TIP3 H134808 4.961 1.084 4.295 0.5029 -0.0297 0.8550 24433TIP3 H234809 4.988 0.936 4.295 1.1245 0.0678 -0.5898 24434TIP3 OH234810 5.224 4.076 0.501 -0.8926 -0.3976 -0.1107 24434TIP3 H134811 5.179 3.994 0.521 -0.7136 -0.2980 0.7678 24434TIP3 H234812 5.175 4.115 0.429 -1.3547 -0.9720 -0.1082 24435TIP3 OH234813 8.106 0.063 9.754 0.2078 0.8926 0.0915 24435TIP3 H134814 8.065 0.050 9.839 -1.3211 -0.7860 -0.8058 24435TIP3 H234815 8.090 0.155 9.733 -2.6504 0.4940 0.1122 24436TIP3 OH234816 0.003 11.382 7.255 0.5895 0.3247 0.3384 24436TIP3 H134817 12.078 11.384 7.276 0.7579 -0.5942 1.2159 24436TIP3 H234818 0.045 11.342 7.331 1.2631 -2.8081 -1.4881 24437TIP3 OH234819 11.722 5.214 0.257 -0.4493 0.1418 -0.2214 24437TIP3 H134820 11.626 5.219 0.258 -0.4279 0.6053 0.4036 24437TIP3 H234821 11.744 5.203 0.165 -1.0980 0.2081 -0.3948 24438TIP3 OH234822 7.216 7.259 1.454 0.2304 0.2382 0.4265 24438TIP3 H134823 7.160 7.296 1.522 2.4719 -2.4089 4.0786 24438TIP3 H234824 7.303 7.291 1.474 0.9431 -0.4120 -1.4184 24439TIP3 OH234825 8.447 4.030 0.012 -0.0834 -0.2878 0.1808 24439TIP3 H134826 8.470 4.115 11.041 1.0638 -1.1455 -1.0993 24439TIP3 H234827 8.461 4.043 0.106 0.8031 0.7391 -0.0602 24440TIP3 OH234828 1.894 8.109 10.918 -0.1396 -0.2188 -0.7435 24440TIP3 H134829 1.802 8.107 10.945 0.8641 -0.3786 3.4311 24440TIP3 H234830 1.897 8.172 10.847 -3.3554 0.4121 -0.4736 24441TIP3 OH234831 9.630 9.848 2.410 -0.2587 -0.1444 0.3520 24441TIP3 H134832 9.557 9.800 2.371 1.2419 -0.3558 -2.3757 24441TIP3 H234833 9.659 9.792 2.483 -0.9110 -1.5404 -0.4210 24442TIP3 OH234834 2.461 9.955 3.138 -0.4588 -0.2254 -0.0791 24442TIP3 H134835 2.391 9.950 3.072 -0.9243 1.3987 0.2401 24442TIP3 H234836 2.421 9.919 3.217 -0.1836 -1.3677 -0.4427 24443TIP3 OH234837 2.778 12.133 1.468 0.2243 -0.0622 -0.6019 24443TIP3 H134838 2.873 12.140 1.480 0.0956 0.2278 0.3344 24443TIP3 H234839 2.748 0.056 1.462 0.1234 -0.1715 -1.9899 24444TIP3 OH234840 0.842 0.960 1.227 0.2775 0.1865 -0.4180 24444TIP3 H134841 0.902 0.960 1.152 -0.7433 -1.2869 -1.2983 24444TIP3 H234842 0.756 0.981 1.189 -0.0673 0.5311 0.5312 24445TIP3 OH234843 3.170 10.735 1.877 -0.3176 -0.1830 -0.1354 24445TIP3 H134844 3.238 10.682 1.919 -0.0223 -0.2570 -0.7042 24445TIP3 H234845 3.171 10.817 1.925 -1.6520 -1.1064 1.6101 24446TIP3 OH234846 4.282 12.041 3.852 0.0972 -0.2060 0.2414 24446TIP3 H134847 4.220 12.104 3.888 -1.8721 -0.9899 -1.5634 24446TIP3 H234848 4.366 12.086 3.855 -0.4130 0.7193 3.2089 24447TIP3 OH234849 2.014 7.203 1.089 -0.1749 -0.2624 0.2443 24447TIP3 H134850 2.013 7.252 1.007 -0.7878 1.1474 1.0587 24447TIP3 H234851 2.015 7.271 1.157 -2.0593 -1.3632 1.4399 24448TIP3 OH234852 7.790 2.624 8.654 0.2423 0.1688 -0.5964 24448TIP3 H134853 7.727 2.553 8.667 1.2084 -0.7613 -0.8909 24448TIP3 H234854 7.756 2.674 8.579 -0.0073 -0.4855 -0.9214 24449TIP3 OH234855 10.559 2.568 9.187 0.6858 -0.1401 0.3638 24449TIP3 H134856 10.607 2.563 9.270 2.0442 -0.2745 -0.4094 24449TIP3 H234857 10.468 2.578 9.214 1.1850 0.7570 1.8821 24450TIP3 OH234858 0.115 0.004 1.887 0.0961 -0.0894 -0.7732 24450TIP3 H134859 0.165 12.098 1.921 0.4119 0.4062 -0.1226 24450TIP3 H234860 0.177 0.078 1.891 -1.2290 1.0388 2.0214 24451TIP3 OH234861 0.521 0.721 7.266 0.1238 0.2385 0.0070 24451TIP3 H134862 0.555 0.635 7.288 -0.8186 -0.0590 0.3622 24451TIP3 H234863 0.428 0.717 7.288 -0.1098 1.0879 -0.7274 24452TIP3 OH234864 6.064 10.642 7.293 -0.2044 0.5607 0.0781 24452TIP3 H134865 6.063 10.613 7.201 -0.4966 0.0899 0.2226 24452TIP3 H234866 6.093 10.565 7.342 -0.1887 0.7654 0.3945 24453TIP3 OH234867 10.899 7.082 1.437 0.2933 0.0896 -0.2028 24453TIP3 H134868 10.885 7.123 1.523 -1.6189 0.0278 -0.4287 24453TIP3 H234869 10.811 7.072 1.401 0.5828 -3.9674 -0.2867 24454TIP3 OH234870 2.591 9.662 8.294 0.1237 0.2936 0.6620 24454TIP3 H134871 2.665 9.668 8.354 -0.4685 -3.0292 1.9981 24454TIP3 H234872 2.523 9.716 8.334 1.0059 1.3596 0.7621 24455TIP3 OH234873 3.250 10.185 10.921 0.1517 0.0812 0.5946 24455TIP3 H134874 3.195 10.107 10.925 -0.9647 0.8801 1.6306 24455TIP3 H234875 3.267 10.198 10.828 1.1728 -1.9126 0.4387 24456TIP3 OH234876 11.643 1.256 10.690 -0.0649 -0.6860 0.2660 24456TIP3 H134877 11.619 1.288 10.603 0.0655 -1.8450 -0.2144 24456TIP3 H234878 11.729 1.215 10.678 0.6979 0.5245 1.2820 24457TIP3 OH234879 11.386 5.422 1.977 -0.0708 -0.0220 0.2716 24457TIP3 H134880 11.313 5.420 1.915 -1.2176 4.3497 1.1966 24457TIP3 H234881 11.464 5.430 1.921 -0.6052 -0.9815 -0.6477 24458TIP3 OH234882 9.655 11.067 3.293 -0.8992 0.3274 -0.3080 24458TIP3 H134883 9.677 10.996 3.353 1.2373 -0.1063 -1.5182 24458TIP3 H234884 9.689 11.146 3.335 -0.9094 0.2692 -0.1905 24459TIP3 OH234885 5.898 9.728 3.160 -0.2200 -0.0573 -0.4163 24459TIP3 H134886 5.856 9.677 3.230 -0.3714 -1.0768 -1.2240 24459TIP3 H234887 5.992 9.718 3.176 -0.2571 0.5671 0.2294 24460TIP3 OH234888 9.551 3.412 2.655 -0.1623 -0.6200 0.2083 24460TIP3 H134889 9.588 3.350 2.592 1.3767 -0.2492 0.6960 24460TIP3 H234890 9.576 3.376 2.740 0.9440 0.7303 0.5010 24461TIP3 OH234891 5.040 7.305 0.322 0.1602 -0.0416 0.1717 24461TIP3 H134892 4.986 7.264 0.390 -1.5656 0.8121 -0.6196 24461TIP3 H234893 5.027 7.250 0.245 0.8459 -0.1098 0.1027 24462TIP3 OH234894 1.244 6.807 10.066 -1.1514 0.0007 0.7495 24462TIP3 H134895 1.269 6.832 9.977 0.2508 0.8980 1.3578 24462TIP3 H234896 1.217 6.716 10.058 -1.4476 0.1883 -0.6639 24463TIP3 OH234897 8.127 9.597 1.854 1.0224 0.1900 0.0493 24463TIP3 H134898 8.216 9.563 1.838 0.7432 -1.2811 1.3651 24463TIP3 H234899 8.083 9.588 1.769 1.6262 -0.7701 -0.1837 24464TIP3 OH234900 2.864 8.186 10.509 -0.2753 0.4396 0.3362 24464TIP3 H134901 2.848 8.135 10.429 1.0042 1.3495 -0.5476 24464TIP3 H234902 2.788 8.244 10.516 -0.0177 0.9254 -0.7000 24465TIP3 OH234903 0.674 2.057 1.091 0.1854 -0.3555 0.1847 24465TIP3 H134904 0.647 2.139 1.132 0.1897 -0.1473 -0.2225 24465TIP3 H234905 0.769 2.054 1.103 -0.0361 -1.2797 1.9680 24466TIP3 OH234906 9.303 6.427 0.161 -0.6463 0.2228 -0.0610 24466TIP3 H134907 9.348 6.382 0.233 -0.4214 1.1566 0.3952 24466TIP3 H234908 9.230 6.369 0.138 -0.0649 -0.6135 0.1655 24467TIP3 OH234909 2.706 4.344 10.352 -0.8289 -0.3937 0.2174 24467TIP3 H134910 2.760 4.419 10.327 -0.3210 -1.6250 -2.8449 24467TIP3 H234911 2.619 4.366 10.321 -0.8313 -0.7499 -0.0361 24468TIP3 OH234912 6.303 10.461 10.594 -0.0207 0.6783 0.0699 24468TIP3 H134913 6.332 10.508 10.672 0.4662 1.1496 -0.3827 24468TIP3 H234914 6.373 10.398 10.576 -0.2798 0.3495 0.1904 24469TIP3 OH234915 4.205 10.008 2.294 0.2529 0.3103 0.1536 24469TIP3 H134916 4.287 9.976 2.330 -0.4798 -2.2340 -0.2345 24469TIP3 H234917 4.231 10.061 2.219 1.5528 -0.1104 0.2773 24470TIP3 OH234918 7.611 7.691 0.928 -0.0923 0.2098 -0.0910 24470TIP3 H134919 7.693 7.689 0.879 -0.6035 -0.9940 -0.9528 24470TIP3 H234920 7.591 7.599 0.944 -2.2107 0.3517 -1.5313 24471TIP3 OH234921 7.344 0.294 2.105 -0.9873 0.1018 0.1201 24471TIP3 H134922 7.428 0.253 2.123 -1.2410 -0.2935 0.4139 24471TIP3 H234923 7.325 0.347 2.182 0.3948 2.5966 -1.1539 24472TIP3 OH234924 8.122 5.459 9.781 0.5417 0.1861 0.6206 24472TIP3 H134925 8.164 5.518 9.718 0.2056 0.8425 1.0047 24472TIP3 H234926 8.107 5.513 9.858 -3.1122 0.6526 -0.2605 24473TIP3 OH234927 3.673 9.129 9.323 -0.3099 -0.4104 -0.4490 24473TIP3 H134928 3.748 9.134 9.263 -0.3533 0.2504 -0.4542 24473TIP3 H234929 3.694 9.056 9.381 1.3318 1.0642 0.9048 24474TIP3 OH234930 8.311 8.002 2.362 0.2826 -0.2492 -0.2522 24474TIP3 H134931 8.222 8.038 2.367 0.0012 -0.7508 -1.2901 24474TIP3 H234932 8.306 7.918 2.406 0.4653 0.0952 0.4450 24475TIP3 OH234933 0.969 5.011 9.520 0.5857 0.2596 -0.1367 24475TIP3 H134934 0.938 4.975 9.436 0.7448 0.9032 -0.4788 24475TIP3 H234935 1.046 5.062 9.497 1.7706 -1.1174 0.6750 24476TIP3 OH234936 2.332 1.470 1.106 -0.2015 -0.1993 0.0539 24476TIP3 H134937 2.355 1.560 1.084 -1.2295 0.3255 0.9893 24476TIP3 H234938 2.321 1.426 1.022 -0.3910 0.7454 -0.4228 24477TIP3 OH234939 9.626 4.031 8.716 0.2341 -0.4315 0.3759 24477TIP3 H134940 9.661 3.993 8.797 0.0730 -0.2684 0.5238 24477TIP3 H234941 9.593 3.955 8.667 3.1430 -0.9541 -0.9922 24478TIP3 OH234942 11.285 6.318 1.835 -0.3200 0.0696 0.1034 24478TIP3 H134943 11.335 6.309 1.754 0.8601 3.2357 0.3239 24478TIP3 H234944 11.350 6.303 1.905 -0.3635 1.1658 0.4017 24479TIP3 OH234945 0.811 3.007 1.063 0.2158 0.0214 -0.0240 24479TIP3 H134946 0.721 3.029 1.086 -0.1656 0.6799 -1.9544 24479TIP3 H234947 0.819 2.914 1.086 -0.6431 0.1887 1.0344 24480TIP3 OH234948 2.316 6.601 0.756 0.2822 0.1000 -0.5537 24480TIP3 H134949 2.364 6.673 0.715 0.8229 -0.2814 -0.6021 24480TIP3 H234950 2.313 6.625 0.849 1.0237 -0.1240 -0.4682 24481TIP3 OH234951 6.521 1.011 1.560 0.4271 -0.4596 0.3098 24481TIP3 H134952 6.487 1.057 1.483 -1.3192 -0.2877 1.1237 24481TIP3 H234953 6.584 1.072 1.599 1.4716 -0.6242 -1.0442 24482TIP3 OH234954 4.926 7.123 0.563 0.1381 -0.0169 -0.1948 24482TIP3 H134955 4.921 7.176 0.643 -0.8865 1.7457 -1.3460 24482TIP3 H234956 5.014 7.086 0.563 -0.0933 -0.6804 2.0982 24483TIP3 OH234957 0.855 1.669 1.146 -0.0876 0.2773 -0.1971 24483TIP3 H134958 0.943 1.656 1.181 0.4485 4.6781 0.6652 24483TIP3 H234959 0.803 1.697 1.222 -1.2146 1.4245 -1.3511 24484TIP3 OH234960 2.514 10.530 8.808 -0.5151 0.2027 -0.0381 24484TIP3 H134961 2.449 10.468 8.775 -0.8464 -0.7219 2.1706 24484TIP3 H234962 2.598 10.494 8.779 -0.8363 0.0488 -0.8052 24485TIP3 OH234963 7.244 2.383 4.614 0.5078 0.1256 -0.4612 24485TIP3 H134964 7.164 2.334 4.631 -0.0054 0.9813 -0.3415 24485TIP3 H234965 7.220 2.475 4.629 1.0795 0.5528 -1.9181 24486TIP3 OH234966 11.556 3.466 9.281 0.1575 0.0234 -0.3009 24486TIP3 H134967 11.605 3.385 9.289 -3.3135 -2.1366 1.4085 24486TIP3 H234968 11.547 3.498 9.370 0.2581 1.5772 -0.8151 24487TIP3 OH234969 6.169 12.032 3.699 -0.1716 -0.5948 -0.3122 24487TIP3 H134970 6.172 12.050 3.793 -0.3405 1.0872 -0.5898 24487TIP3 H234971 6.213 11.948 3.689 1.0298 -0.1950 1.1410 24488TIP3 OH234972 9.606 6.886 0.006 0.2689 -0.3399 -0.0189 24488TIP3 H134973 9.647 6.823 0.065 -0.0967 -1.6663 -1.1132 24488TIP3 H234974 9.670 6.899 11.004 -0.3317 -0.8353 -0.6776 24489TIP3 OH234975 11.922 8.469 9.335 0.0563 0.7518 -0.5364 24489TIP3 H134976 11.971 8.402 9.288 -0.2654 0.3819 -0.3662 24489TIP3 H234977 11.851 8.420 9.377 1.3857 0.7338 1.8718 24490TIP3 OH234978 10.947 4.340 8.625 0.2163 -0.4288 -0.5157 24490TIP3 H134979 10.869 4.394 8.613 -0.3384 -0.4708 2.3036 24490TIP3 H234980 10.997 4.352 8.544 -1.5181 1.5536 -1.3844 24491TIP3 OH234981 6.393 3.999 8.768 0.1067 0.1067 -0.3052 24491TIP3 H134982 6.345 3.927 8.727 1.8589 -1.6060 0.4531 24491TIP3 H234983 6.329 4.070 8.775 -1.3458 -0.9047 -2.2611 24492TIP3 OH234984 5.432 5.908 0.068 0.3185 -0.0548 -0.7268 24492TIP3 H134985 5.497 5.888 0.001 0.5158 -1.4642 -0.1301 24492TIP3 H234986 5.436 5.835 0.129 -0.5959 0.6962 0.2727 24493TIP3 OH234987 3.215 11.573 10.387 -0.2966 0.1480 -0.3665 24493TIP3 H134988 3.151 11.511 10.423 0.7522 0.4339 2.1925 24493TIP3 H234989 3.297 11.523 10.384 -0.0644 0.5579 -1.1286 24494TIP3 OH234990 9.910 12.072 10.196 0.7925 -0.5161 -0.0916 24494TIP3 H134991 9.882 12.151 10.149 1.6574 -1.0453 -1.5840 24494TIP3 H234992 9.845 12.006 10.172 0.8004 -0.5938 0.0999 24495TIP3 OH234993 0.863 7.196 3.001 -0.0205 0.2521 0.6236 24495TIP3 H134994 0.811 7.150 3.067 -0.4783 0.9386 0.7469 24495TIP3 H234995 0.869 7.285 3.034 -1.1376 0.8764 -0.7741 24496TIP3 OH234996 4.255 2.025 3.275 -0.4725 0.1473 0.8810 24496TIP3 H134997 4.335 2.010 3.325 0.1127 -0.5913 -0.2365 24496TIP3 H234998 4.219 1.938 3.260 0.3382 0.1275 -1.4628 24497TIP3 OH234999 3.300 0.893 9.725 0.1906 0.9214 -0.3184 24497TIP3 H135000 3.263 0.887 9.813 0.6229 0.4613 -0.1549 24497TIP3 H235001 3.225 0.903 9.667 -0.2453 -0.4926 -0.0425 24498TIP3 OH235002 4.481 1.318 10.181 0.0126 0.7078 0.1780 24498TIP3 H135003 4.396 1.330 10.223 -1.6687 -1.5188 -2.2513 24498TIP3 H235004 4.477 1.374 10.103 1.6074 2.0326 0.9893 24499TIP3 OH235005 8.179 0.769 8.910 -0.2498 0.0071 -0.1204 24499TIP3 H135006 8.130 0.728 8.838 -0.2845 0.8191 -0.5768 24499TIP3 H235007 8.266 0.785 8.873 0.4056 -1.5230 0.7217 24500TIP3 OH235008 7.107 1.809 0.462 -0.1206 0.1682 -0.0693 24500TIP3 H135009 7.043 1.768 0.520 1.4940 0.3631 1.9615 24500TIP3 H235010 7.069 1.799 0.374 -1.9197 -1.5675 0.8090 24501TIP3 OH235011 6.340 8.870 3.092 -0.2809 0.2758 0.0221 24501TIP3 H135012 6.320 8.782 3.123 -0.9328 0.4541 0.1151 24501TIP3 H235013 6.353 8.922 3.171 -0.3853 0.3747 -0.0254 24502TIP3 OH235014 8.288 9.116 0.600 -0.0732 -0.2257 -0.8851 24502TIP3 H135015 8.371 9.132 0.646 -0.5799 1.6042 -0.5097 24502TIP3 H235016 8.235 9.066 0.663 0.6748 -1.2470 -1.0593 24503TIP3 OH235017 7.606 6.794 5.599 0.3858 0.1841 -0.0360 24503TIP3 H135018 7.544 6.752 5.659 -0.2586 1.5593 0.3031 24503TIP3 H235019 7.660 6.850 5.656 0.5570 0.5993 -0.6027 24504TIP3 OH235020 0.157 0.434 9.374 0.6429 0.1276 -0.4777 24504TIP3 H135021 0.073 0.464 9.411 0.6288 -0.9667 0.4446 24504TIP3 H235022 0.176 0.497 9.305 -0.2602 1.2023 0.2027 24505TIP3 OH235023 11.644 3.506 7.766 0.0932 -0.0930 0.3753 24505TIP3 H135024 11.688 3.513 7.851 0.6280 1.2082 0.0124 24505TIP3 H235025 11.558 3.547 7.780 -0.5211 -1.4040 0.7098 24506TIP3 OH235026 0.124 6.880 0.654 0.4789 0.1128 0.2343 24506TIP3 H135027 0.156 6.852 0.569 1.3372 0.3561 0.4656 24506TIP3 H235028 0.203 6.906 0.702 0.4520 -2.8965 2.2162 24507TIP3 OH235029 2.588 9.579 10.961 -0.3505 -0.0313 -0.1050 24507TIP3 H135030 2.639 9.644 11.010 0.9445 -1.8649 1.1075 24507TIP3 H235031 2.504 9.576 11.007 0.1683 -0.3580 0.8521 24508TIP3 OH235032 4.657 9.762 2.650 0.2049 -0.4004 -0.0926 24508TIP3 H135033 4.608 9.792 2.574 -0.1173 1.2628 0.7359 24508TIP3 H235034 4.607 9.687 2.682 0.6974 -1.5437 -1.8451 24509TIP3 OH235035 0.465 9.976 2.689 0.1965 -0.3485 0.4119 24509TIP3 H135036 0.460 10.063 2.650 -0.3354 -0.4679 0.2054 24509TIP3 H235037 0.453 9.991 2.783 1.5785 -0.0534 0.5545 24510TIP3 OH235038 2.402 2.489 0.998 -0.0489 0.4895 0.4847 24510TIP3 H135039 2.453 2.562 0.964 1.8279 0.7560 3.4905 24510TIP3 H235040 2.393 2.508 1.092 -2.7320 -1.3320 0.6936 24511TIP3 OH235041 6.380 9.159 0.486 -0.2544 0.0409 -0.1848 24511TIP3 H135042 6.289 9.168 0.455 0.1259 0.4317 -1.2271 24511TIP3 H235043 6.404 9.069 0.463 -0.6601 -0.3463 0.8836 24512TIP3 OH235044 0.433 12.053 10.157 -0.3057 -0.2530 0.1664 24512TIP3 H135045 0.379 11.976 10.175 -1.6645 0.2110 -1.6750 24512TIP3 H235046 0.389 12.098 10.085 1.5554 1.1629 -0.1785 24513TIP3 OH235047 9.327 7.049 1.534 -0.0417 0.1625 -0.2799 24513TIP3 H135048 9.378 7.024 1.611 1.2026 -1.0414 -1.4477 24513TIP3 H235049 9.324 7.144 1.538 0.5630 0.1555 0.9128 24514TIP3 OH235050 0.073 9.495 10.357 -0.0565 0.3358 0.0159 24514TIP3 H135051 0.137 9.561 10.330 -0.2003 0.1949 -0.6705 24514TIP3 H235052 0.116 9.411 10.340 -0.2679 0.2443 -0.0656 24515TIP3 OH235053 10.509 7.392 10.918 0.9318 -0.4808 0.6841 24515TIP3 H135054 10.577 7.377 10.982 0.6250 1.3500 1.4722 24515TIP3 H235055 10.507 7.486 10.904 -1.6518 -0.4149 0.9513 24516TIP3 OH235056 4.836 9.902 9.852 -0.1903 0.9838 0.4803 24516TIP3 H135057 4.848 9.836 9.920 0.1544 -0.6845 -1.1229 24516TIP3 H235058 4.742 9.920 9.851 -0.9776 -2.3716 -1.5024 24517TIP3 OH235059 9.754 4.683 0.511 -0.0705 0.4048 0.2717 24517TIP3 H135060 9.690 4.711 0.577 0.4265 0.9943 0.5112 24517TIP3 H235061 9.708 4.696 0.428 -1.0027 -1.1329 0.5162 24518TIP3 OH235062 2.475 7.879 2.144 0.7716 0.1914 0.0089 24518TIP3 H135063 2.556 7.885 2.195 0.7813 -0.7537 0.1101 24518TIP3 H235064 2.463 7.968 2.109 2.1719 0.1970 -0.5070 24519TIP3 OH235065 2.822 10.509 2.602 -0.2980 -0.3071 0.1263 24519TIP3 H135066 2.871 10.431 2.576 -0.2115 -1.0056 2.2375 24519TIP3 H235067 2.884 10.563 2.649 -0.8889 0.0517 0.5121 24520TIP3 OH235068 9.180 2.622 0.645 0.4862 -0.1822 0.1289 24520TIP3 H135069 9.214 2.610 0.734 2.4266 -1.0600 -0.6758 24520TIP3 H235070 9.183 2.535 0.606 0.7439 0.3678 -1.1381 24521TIP3 OH235071 4.294 11.130 1.332 -0.1780 0.3206 -0.4494 24521TIP3 H135072 4.265 11.218 1.358 1.0391 0.8278 -0.7324 24521TIP3 H235073 4.243 11.071 1.388 -1.6551 1.1476 -0.8599 24522TIP3 OH235074 10.664 10.354 0.646 0.5144 0.3853 -0.2900 24522TIP3 H135075 10.615 10.433 0.626 0.4575 0.3113 -0.4418 24522TIP3 H235076 10.634 10.289 0.582 0.2052 0.0958 0.1456 24523TIP3 OH235077 2.685 8.018 8.339 0.0930 0.5677 -0.5569 24523TIP3 H135078 2.718 8.030 8.428 -2.0319 -1.6440 0.6643 24523TIP3 H235079 2.622 8.089 8.326 -0.3682 0.2903 0.1422 24524TIP3 OH235080 0.205 11.548 1.741 0.2161 0.4180 -0.3491 24524TIP3 H135081 0.200 11.456 1.712 0.3448 1.2458 -3.3017 24524TIP3 H235082 0.132 11.557 1.802 1.3661 -2.0906 1.6205 24525TIP3 OH235083 0.535 8.032 10.310 0.1270 0.0524 0.1567 24525TIP3 H135084 0.451 8.077 10.304 0.1425 -0.0260 -0.7585 24525TIP3 H235085 0.512 7.940 10.321 0.0990 0.1749 1.2381 24526TIP3 OH235086 7.778 0.659 9.328 0.1112 -0.7804 0.6216 24526TIP3 H135087 7.795 0.639 9.420 1.2478 -1.5736 0.2681 24526TIP3 H235088 7.863 0.689 9.295 -0.1884 -0.8999 -0.2704 24527TIP3 OH235089 5.291 0.352 0.322 0.7244 0.0697 0.1358 24527TIP3 H135090 5.235 0.369 0.397 -1.5088 1.5143 -1.7149 24527TIP3 H235091 5.336 0.435 0.305 -1.2747 0.8315 -1.9566 24528TIP3 OH235092 0.368 2.631 9.380 -0.6766 0.2703 0.4581 24528TIP3 H135093 0.413 2.712 9.403 0.3927 0.0891 -0.8823 24528TIP3 H235094 0.306 2.656 9.311 -1.6887 0.2614 1.3318 24529TIP3 OH235095 1.655 7.955 8.650 0.6296 0.2710 -0.6199 24529TIP3 H135096 1.635 7.874 8.697 1.2811 0.1913 -0.4799 24529TIP3 H235097 1.743 7.942 8.615 0.3878 0.5623 -1.3700 24530TIP3 OH235098 0.278 5.371 3.115 0.6291 0.0717 -0.0489 24530TIP3 H135099 0.237 5.300 3.163 0.0521 0.8252 0.5923 24530TIP3 H235100 0.364 5.337 3.091 1.5765 0.1649 2.8218 24531TIP3 OH235101 8.295 9.934 1.704 -0.5332 0.0690 0.0348 24531TIP3 H135102 8.367 9.989 1.737 -0.2136 -0.2643 -0.1077 24531TIP3 H235103 8.227 9.997 1.680 -0.7471 0.3276 1.2575 24532TIP3 OH235104 11.579 4.346 0.918 0.2792 0.5129 -0.0736 24532TIP3 H135105 11.609 4.436 0.909 0.9093 0.2948 -0.1803 24532TIP3 H235106 11.625 4.313 0.995 -0.3712 0.4465 0.2968 24533TIP3 OH235107 4.105 6.417 0.193 -0.2021 0.0632 -0.5081 24533TIP3 H135108 4.137 6.465 0.269 1.4184 -3.0620 0.9972 24533TIP3 H235109 4.024 6.376 0.223 -0.8357 0.7022 -1.3067 24534TIP3 OH235110 9.287 4.812 10.878 -0.5809 -0.8992 -0.2065 24534TIP3 H135111 9.244 4.773 10.801 1.7795 -0.5981 -1.7973 24534TIP3 H235112 9.367 4.851 10.843 0.3778 -0.3489 2.3805 24535TIP3 OH235113 0.288 2.853 10.112 0.1759 0.4038 -0.0883 24535TIP3 H135114 0.265 2.945 10.102 1.0938 0.6207 -0.2943 24535TIP3 H235115 0.320 2.826 10.025 -1.3737 -0.5021 -0.4267 24536TIP3 OH235116 0.837 1.846 2.900 0.8883 -0.1689 0.1429 24536TIP3 H135117 0.777 1.897 2.955 -1.7157 -1.8641 -0.9126 24536TIP3 H235118 0.902 1.909 2.869 -0.5725 1.8826 1.0733 24537TIP3 OH235119 6.630 9.478 9.735 0.4338 -0.6346 0.1548 24537TIP3 H135120 6.587 9.560 9.759 -1.1407 -1.0784 -1.0009 24537TIP3 H235121 6.657 9.491 9.644 1.1155 -1.0406 0.2915 24538TIP3 OH235122 7.950 9.968 1.806 0.2959 0.3544 0.3318 24538TIP3 H135123 7.990 10.052 1.786 1.1368 -0.2465 -0.5890 24538TIP3 H235124 7.966 9.914 1.729 -1.4705 -0.2303 0.3157 24539TIP3 OH235125 0.170 10.038 1.359 0.1768 0.1295 -0.6322 24539TIP3 H135126 0.104 10.064 1.295 -0.9425 -0.1351 0.3717 24539TIP3 H235127 0.176 10.113 1.419 -0.3150 -0.4140 0.1236 24540TIP3 OH235128 0.241 4.504 6.796 -0.0634 0.0297 0.3944 24540TIP3 H135129 0.261 4.423 6.750 -0.8173 -0.6957 1.3064 24540TIP3 H235130 0.289 4.571 6.748 1.1139 -1.0400 0.0180 24541TIP3 OH235131 11.750 8.045 9.389 -0.2626 -0.7877 0.2591 24541TIP3 H135132 11.839 8.037 9.423 0.8652 -0.8892 -2.4877 24541TIP3 H235133 11.732 8.139 9.390 -1.0695 -0.8755 2.8207 24542TIP3 OH235134 4.892 4.480 0.988 0.1162 0.1593 -0.1685 24542TIP3 H135135 4.930 4.486 1.076 1.3383 2.1772 -0.7599 24542TIP3 H235136 4.957 4.432 0.937 -1.6693 -3.2176 0.4753 24543TIP3 OH235137 11.082 4.231 9.408 0.1043 -0.0913 0.8173 24543TIP3 H135138 11.171 4.263 9.400 -0.0743 0.3784 0.6515 24543TIP3 H235139 11.049 4.230 9.318 0.1995 -1.0272 0.7841 24544TIP3 OH235140 9.238 2.299 0.991 -0.1106 0.5050 0.1170 24544TIP3 H135141 9.176 2.331 0.925 0.3616 0.9681 -0.1091 24544TIP3 H235142 9.214 2.207 1.004 -2.4486 1.2521 1.8529 24545TIP3 OH235143 1.137 1.226 9.322 0.1441 0.2730 0.5763 24545TIP3 H135144 1.209 1.288 9.319 0.7598 -0.4503 -0.1296 24545TIP3 H235145 1.180 1.141 9.332 -0.6990 -0.0020 2.1642 24546TIP3 OH235146 0.999 2.209 2.930 -0.8984 0.5052 0.2547 24546TIP3 H135147 0.918 2.185 2.975 -1.7350 -0.5524 -1.6661 24546TIP3 H235148 0.972 2.275 2.865 0.2632 1.9947 1.2307 24547TIP3 OH235149 7.041 4.338 1.660 -0.4810 -0.0182 -0.2323 24547TIP3 H135150 7.068 4.280 1.732 -1.4278 -1.5444 -1.0571 24547TIP3 H235151 6.966 4.294 1.620 -1.4478 1.9610 -0.7239 24548TIP3 OH235152 7.925 9.715 10.472 0.0462 0.3990 -0.3488 24548TIP3 H135153 7.962 9.693 10.386 -1.1213 0.0970 -0.7828 24548TIP3 H235154 7.875 9.795 10.456 -0.0370 0.4318 0.0943 24549TIP3 OH235155 4.804 8.572 2.807 -0.4766 -0.1559 0.4383 24549TIP3 H135156 4.867 8.637 2.776 0.5347 -0.7928 1.1112 24549TIP3 H235157 4.749 8.620 2.869 -1.7307 0.8116 -1.3252 24550TIP3 OH235158 5.396 10.279 8.932 0.4230 -0.3769 -0.6113 24550TIP3 H135159 5.367 10.321 9.013 -0.4296 0.1340 -1.1715 24550TIP3 H235160 5.428 10.350 8.878 0.6763 -0.6794 -0.8613 24551TIP3 OH235161 7.495 9.920 9.931 0.1427 0.0715 0.1145 24551TIP3 H135162 7.565 9.945 9.871 -0.4028 0.4126 -0.3949 24551TIP3 H235163 7.458 9.841 9.892 1.7061 -1.4727 1.5960 24552TIP3 OH235164 4.874 7.590 0.266 0.0110 -0.8085 0.5146 24552TIP3 H135165 4.869 7.563 0.174 -1.7515 2.7732 -0.5860 24552TIP3 H235166 4.941 7.658 0.268 0.8067 -1.5600 2.1946 24553TIP3 OH235167 10.924 5.255 2.999 0.1841 0.8771 0.0905 24553TIP3 H135168 10.943 5.316 2.928 -0.7530 0.9103 -0.1519 24553TIP3 H235169 10.889 5.311 3.069 -0.3994 0.6665 -0.0239 24554TIP3 OH235170 7.143 6.177 8.141 -0.3937 0.5138 -0.0241 24554TIP3 H135171 7.197 6.129 8.078 -0.7385 0.7752 -0.5250 24554TIP3 H235172 7.066 6.204 8.091 -2.3543 -2.1367 1.3071 24555TIP3 OH235173 5.293 11.718 0.161 -0.0253 -0.2220 -0.3400 24555TIP3 H135174 5.354 11.791 0.163 1.2518 -1.2514 -0.0818 24555TIP3 H235175 5.246 11.727 0.078 0.0425 0.9191 -0.2637 24556TIP3 OH235176 10.833 2.602 7.937 0.0154 0.1443 -0.0604 24556TIP3 H135177 10.809 2.574 8.025 0.2733 -0.5368 -0.1966 24556TIP3 H235178 10.903 2.542 7.912 1.8518 2.0234 0.3100 24557TIP3 OH235179 11.643 0.476 1.751 0.0022 0.1326 -0.4813 24557TIP3 H135180 11.608 0.513 1.831 1.2239 2.9260 -1.1173 24557TIP3 H235181 11.729 0.442 1.775 -0.3327 -0.6124 -0.2960 24558TIP3 OH235182 9.095 0.274 0.869 0.1822 0.1287 -0.2675 24558TIP3 H135183 9.189 0.264 0.857 0.5818 2.4941 0.4642 24558TIP3 H235184 9.056 0.212 0.806 2.1884 -1.0827 -0.3833 24559TIP3 OH235185 11.455 8.506 8.673 0.8380 -0.1813 -0.2010 24559TIP3 H135186 11.476 8.574 8.736 0.3335 0.6277 -0.8806 24559TIP3 H235187 11.359 8.499 8.676 0.7811 0.0867 -1.0813 24560TIP3 OH235188 11.896 10.945 4.043 0.6175 0.0952 -0.3503 24560TIP3 H135189 11.926 10.879 4.106 0.7362 0.7254 0.2659 24560TIP3 H235190 11.880 10.896 3.963 -0.9699 -0.9913 0.5822 24561TIP3 OH235191 4.979 8.148 0.465 -0.8135 -0.7472 -0.0356 24561TIP3 H135192 4.925 8.154 0.387 -2.5509 -1.8874 1.0347 24561TIP3 H235193 4.934 8.202 0.530 -0.3791 -1.2852 0.7314 24562TIP3 OH235194 4.633 7.633 6.877 -0.1181 -0.2007 -0.5529 24562TIP3 H135195 4.723 7.630 6.844 0.5250 1.4731 0.9102 24562TIP3 H235196 4.625 7.555 6.932 1.5630 1.2093 1.8612 24563TIP3 OH235197 6.654 5.412 2.595 -0.1221 -0.0139 0.2111 24563TIP3 H135198 6.708 5.431 2.672 0.0336 0.6303 -0.0538 24563TIP3 H235199 6.688 5.328 2.562 -0.5197 -0.5483 1.1301 24564TIP3 OH235200 3.185 4.112 0.148 0.5691 -0.1488 0.5499 24564TIP3 H135201 3.162 4.031 0.192 -1.8409 0.1823 0.0518 24564TIP3 H235202 3.159 4.181 0.210 1.5901 0.2644 0.5324 24565TIP3 OH235203 0.948 8.746 10.212 -0.5533 -0.4458 0.4841 24565TIP3 H135204 0.992 8.742 10.127 -1.0346 0.1301 0.1942 24565TIP3 H235205 0.999 8.810 10.262 -0.5398 -0.4424 0.4666 24566TIP3 OH235206 2.479 11.816 4.436 -0.4809 -0.4255 -0.3861 24566TIP3 H135207 2.549 11.865 4.393 0.4241 -0.3982 1.0209 24566TIP3 H235208 2.410 11.880 4.450 0.0323 0.0646 -0.0319 24567TIP3 OH235209 4.255 5.670 8.030 -0.1906 -0.2175 0.2097 24567TIP3 H135210 4.226 5.624 8.109 -0.7394 0.5444 0.4640 24567TIP3 H235211 4.174 5.705 7.992 0.3929 2.4789 1.2628 24568TIP3 OH235212 3.842 7.669 2.561 -0.3595 -0.1230 -0.4045 24568TIP3 H135213 3.848 7.613 2.638 -1.8767 1.2368 0.7706 24568TIP3 H235214 3.757 7.713 2.569 -0.3698 0.4237 -2.6179 24569TIP3 OH235215 0.442 6.289 0.946 -0.3630 -0.5466 -0.2571 24569TIP3 H135216 0.356 6.285 0.905 -0.2792 1.0882 -0.6824 24569TIP3 H235217 0.474 6.378 0.927 1.2158 -0.9517 0.2898 24570TIP3 OH235218 9.159 5.665 3.482 -0.1382 0.6297 0.6110 24570TIP3 H135219 9.135 5.575 3.507 1.5358 0.0127 0.1517 24570TIP3 H235220 9.077 5.714 3.489 -1.0563 -0.8773 1.0944 24571TIP3 OH235221 4.573 9.014 2.737 -0.1186 -0.3947 0.0707 24571TIP3 H135222 4.577 9.049 2.648 0.3498 -0.1443 0.1886 24571TIP3 H235223 4.614 8.928 2.731 1.1422 0.1711 0.3045 24572TIP3 OH235224 1.984 3.768 10.156 -0.0240 -0.0250 -0.1482 24572TIP3 H135225 1.995 3.808 10.243 0.8511 -0.5328 -0.0081 24572TIP3 H235226 1.913 3.704 10.167 0.1616 -0.1687 0.2306 24573TIP3 OH235227 9.397 5.943 0.205 -0.2804 -0.3547 0.4623 24573TIP3 H135228 9.311 5.970 0.237 -0.2900 0.0145 0.1154 24573TIP3 H235229 9.434 5.892 0.278 -0.0868 0.9240 1.2960 24574TIP3 OH235230 2.102 12.013 3.509 0.3855 0.4045 -0.1201 24574TIP3 H135231 2.177 12.004 3.451 -0.1368 1.8858 -1.0738 24574TIP3 H235232 2.092 11.926 3.548 1.8224 -0.1503 -0.9022 24575TIP3 OH235233 1.780 8.688 8.738 -0.1849 0.0455 -0.0842 24575TIP3 H135234 1.836 8.613 8.759 -1.4270 -0.8208 0.2553 24575TIP3 H235235 1.828 8.764 8.771 0.8559 -0.6466 0.0456 24576TIP3 OH235236 10.333 9.443 10.819 0.6809 0.2712 1.0537 24576TIP3 H135237 10.340 9.497 10.898 -0.2354 0.4005 1.0520 24576TIP3 H235238 10.242 9.413 10.818 1.3363 -1.9619 1.5016 24577TIP3 OH235239 10.351 8.985 8.405 -0.1181 0.3674 -0.0824 24577TIP3 H135240 10.396 8.901 8.397 -0.6699 0.0038 0.5357 24577TIP3 H235241 10.410 9.038 8.459 -0.5199 -0.1890 0.9322 24578TIP3 OH235242 4.785 4.363 9.221 0.3075 0.0973 -0.5201 24578TIP3 H135243 4.700 4.338 9.186 -0.0644 -0.7394 0.8930 24578TIP3 H235244 4.784 4.459 9.222 -0.8447 0.0941 -0.0347 24579TIP3 OH235245 1.650 7.770 7.964 0.6785 0.0090 0.0858 24579TIP3 H135246 1.711 7.777 7.891 0.1335 -0.7614 -0.4722 24579TIP3 H235247 1.698 7.723 8.032 0.9612 0.1147 -0.0413 24580TIP3 OH235248 10.846 9.085 1.101 -0.0094 -0.2422 0.1403 24580TIP3 H135249 10.762 9.125 1.075 -0.5230 -0.9524 0.6691 24580TIP3 H235250 10.904 9.102 1.027 0.0241 2.1355 0.6064 24581TIP3 OH235251 7.611 7.673 7.641 0.4858 -0.2145 0.0596 24581TIP3 H135252 7.675 7.631 7.698 0.4314 -0.0862 0.2180 24581TIP3 H235253 7.543 7.704 7.701 0.6357 0.2926 -0.0283 24582TIP3 OH235254 9.091 10.901 1.673 -0.1383 0.0660 -0.0629 24582TIP3 H135255 9.057 10.813 1.682 -0.2392 0.2820 2.2989 24582TIP3 H235256 9.155 10.895 1.602 -1.2979 -1.5024 -1.0350 24583TIP3 OH235257 3.742 1.752 7.182 0.0512 -0.0228 0.5719 24583TIP3 H135258 3.688 1.764 7.260 -0.6451 -1.5015 0.3627 24583TIP3 H235259 3.786 1.836 7.169 -1.0665 0.7482 1.6115 24584TIP3 OH235260 3.349 8.473 8.618 0.3532 -0.2912 0.1531 24584TIP3 H135261 3.346 8.532 8.543 -0.8744 -0.5816 -0.0572 24584TIP3 H235262 3.365 8.530 8.693 -0.7139 0.3058 -0.0554 24585TIP3 OH235263 11.532 2.727 3.462 0.2793 1.0044 0.5402 24585TIP3 H135264 11.569 2.659 3.407 -0.6986 -0.2432 1.3772 24585TIP3 H235265 11.605 2.787 3.480 1.0056 0.5112 -0.6807 24586TIP3 OH235266 11.875 2.574 2.986 0.2294 -0.1669 -0.5530 24586TIP3 H135267 11.783 2.580 3.011 0.5745 1.5776 0.5004 24586TIP3 H235268 11.901 2.485 3.010 -1.2733 -0.8326 -1.2847 24587TIP3 OH235269 0.206 2.533 3.583 0.2315 0.5901 -0.3480 24587TIP3 H135270 0.182 2.462 3.523 2.3027 0.2287 -0.8538 24587TIP3 H235271 0.238 2.489 3.661 -0.8013 1.0416 0.3494 24588TIP3 OH235272 8.884 4.896 10.117 0.4557 -0.5152 -0.3206 24588TIP3 H135273 8.797 4.904 10.157 0.9384 0.8552 0.5245 24588TIP3 H235274 8.942 4.943 10.177 1.4191 0.5447 -2.0164 24589TIP3 OH235275 1.907 4.509 0.286 -0.4771 0.7702 -0.5794 24589TIP3 H135276 1.822 4.466 0.276 -1.7056 2.2354 2.5169 24589TIP3 H235277 1.968 4.438 0.303 -1.1610 -0.2417 -2.1175 24590TIP3 OH235278 1.781 7.022 9.621 0.1829 0.4147 0.1338 24590TIP3 H135279 1.871 7.044 9.644 0.6828 0.4919 -1.7516 24590TIP3 H235280 1.727 7.079 9.675 1.3162 1.8965 -0.2573 24591TIP3 OH235281 5.007 3.006 0.280 -0.2590 -0.1193 0.5085 24591TIP3 H135282 5.037 2.953 0.354 0.0730 -0.2340 0.2903 24591TIP3 H235283 5.062 2.979 0.207 -0.2841 0.3180 0.3255 24592TIP3 OH235284 0.196 6.765 2.070 -0.1784 -0.1741 -0.0465 24592TIP3 H135285 0.290 6.764 2.052 -0.3750 -0.1817 -1.1380 24592TIP3 H235286 0.187 6.822 2.145 0.5784 0.7979 -0.6653 24593TIP3 OH235287 11.755 3.506 1.289 0.3120 0.6640 -0.3500 24593TIP3 H135288 11.824 3.461 1.337 0.0801 -0.6835 -1.2220 24593TIP3 H235289 11.758 3.596 1.321 0.3789 -0.0905 1.9187 24594TIP3 OH235290 0.555 6.962 8.264 -0.0713 -0.1817 0.0945 24594TIP3 H135291 0.514 6.882 8.295 -0.1056 0.1151 0.8339 24594TIP3 H235292 0.483 7.025 8.257 0.0407 -0.0567 0.0515 24595TIP3 OH235293 8.880 5.476 1.145 0.6371 -0.8819 -0.1665 24595TIP3 H135294 8.826 5.504 1.071 0.3234 0.5103 0.5626 24595TIP3 H235295 8.969 5.472 1.110 0.3822 -0.9771 -0.8112 24596TIP3 OH235296 7.323 2.241 8.975 0.5029 0.2372 -0.0278 24596TIP3 H135297 7.248 2.248 8.915 0.0918 -0.4895 0.3841 24596TIP3 H235298 7.369 2.324 8.965 -1.2481 1.3967 0.8867 24597TIP3 OH235299 6.093 2.282 9.086 -0.4678 0.2338 0.2019 24597TIP3 H135300 6.153 2.285 9.012 1.6567 2.2933 1.8393 24597TIP3 H235301 6.071 2.189 9.096 -0.4451 -0.1601 -2.6207 24598TIP3 OH235302 1.946 9.671 9.047 -0.0124 -0.5169 -0.0238 24598TIP3 H135303 1.949 9.706 8.958 -0.1589 0.7883 0.4572 24598TIP3 H235304 2.038 9.664 9.073 0.0053 1.1158 0.4502 24599TIP3 OH235305 2.076 0.092 9.393 0.2447 -0.2387 0.2160 24599TIP3 H135306 2.072 0.187 9.397 0.9665 -0.1597 -0.6793 24599TIP3 H235307 2.047 0.070 9.304 2.0059 -0.7082 -0.2842 24600TIP3 OH235308 5.298 10.494 7.885 0.0018 -0.6093 -0.6133 24600TIP3 H135309 5.286 10.586 7.859 -0.2128 -0.9160 -1.6495 24600TIP3 H235310 5.268 10.444 7.809 -1.7469 -1.5927 0.6636 24601TIP3 OH235311 7.038 8.428 10.402 -0.6744 0.3302 0.7333 24601TIP3 H135312 7.130 8.401 10.404 -1.3137 -2.1991 -0.6343 24601TIP3 H235313 7.042 8.523 10.386 1.7115 -0.0634 -1.7019 24602TIP3 OH235314 2.060 8.510 0.939 -0.1356 0.6376 -0.2091 24602TIP3 H135315 2.044 8.491 0.847 0.5149 -0.3219 -0.1385 24602TIP3 H235316 2.139 8.564 0.939 -0.3396 0.9433 -0.2244 24603TIP3 OH235317 6.874 4.756 3.130 0.2439 -0.1987 0.0349 24603TIP3 H135318 6.844 4.666 3.121 -1.5175 0.3745 -0.2736 24603TIP3 H235319 6.868 4.792 3.041 0.3595 0.3752 0.2567 24604TIP3 OH235320 6.198 3.519 1.632 -0.6334 0.0152 -0.5200 24604TIP3 H135321 6.108 3.491 1.615 -0.6043 0.3810 -1.3363 24604TIP3 H235322 6.200 3.536 1.726 -1.3367 -0.2842 -0.4420 24605TIP3 OH235323 3.375 2.026 9.766 0.6171 -0.0033 -0.0273 24605TIP3 H135324 3.296 2.008 9.817 0.4395 -0.4663 -0.4547 24605TIP3 H235325 3.407 1.940 9.739 0.6818 0.2285 -0.7262 24606TIP3 OH235326 8.405 5.560 10.238 0.3393 0.3477 0.5229 24606TIP3 H135327 8.369 5.583 10.152 -1.1355 -0.9022 0.7661 24606TIP3 H235328 8.336 5.585 10.299 0.8189 -0.0354 1.2206 24607TIP3 OH235329 1.935 10.388 10.496 -0.2736 -0.1722 -0.5293 24607TIP3 H135330 2.002 10.319 10.493 -0.0909 0.0306 -2.5634 24607TIP3 H235331 1.855 10.342 10.520 0.3188 -0.6473 0.6135 24608TIP3 OH235332 11.974 10.464 2.522 -0.1384 0.1896 0.2876 24608TIP3 H135333 11.880 10.482 2.529 -0.1501 -0.0339 0.7651 24608TIP3 H235334 11.989 10.453 2.429 -0.5959 0.1907 0.2093 24609TIP3 OH235335 2.585 2.868 9.121 0.0059 -0.9379 -0.0339 24609TIP3 H135336 2.647 2.916 9.067 0.1400 -2.3295 -1.1571 24609TIP3 H235337 2.638 2.799 9.163 -0.3215 -0.5970 0.9854 24610TIP3 OH235338 10.664 7.452 8.601 -0.0075 0.3728 0.2236 24610TIP3 H135339 10.716 7.476 8.524 2.5316 -0.0647 1.7066 24610TIP3 H235340 10.723 7.400 8.655 -1.4433 1.2744 2.8288 24611TIP3 OH235341 1.389 8.691 0.974 -0.4639 0.3187 0.3186 24611TIP3 H135342 1.440 8.610 0.969 -0.0425 0.6185 -0.5044 24611TIP3 H235343 1.307 8.665 1.016 0.0691 -0.3222 0.9979 24612TIP3 OH235344 5.254 11.796 8.514 0.0272 -0.1603 -0.5105 24612TIP3 H135345 5.324 11.751 8.561 1.0188 0.8127 -1.0320 24612TIP3 H235346 5.214 11.853 8.580 -0.6086 -1.0690 -0.0917 24613TIP3 OH235347 0.352 10.696 1.337 0.4621 0.0247 -0.1172 24613TIP3 H135348 0.284 10.686 1.269 -1.5692 1.8410 1.5095 24613TIP3 H235349 0.428 10.652 1.300 -1.6505 -2.4340 -1.9406 24614TIP3 OH235350 4.315 8.540 1.123 0.3244 0.5761 0.1109 24614TIP3 H135351 4.400 8.556 1.163 -0.0931 -1.1877 1.8635 24614TIP3 H235352 4.311 8.446 1.110 -0.3600 0.8759 -2.4584 24615TIP3 OH235353 7.163 9.786 8.787 -0.0220 0.2166 0.2694 24615TIP3 H135354 7.103 9.724 8.827 1.1079 -2.9910 -2.5719 24615TIP3 H235355 7.243 9.736 8.771 1.0968 2.4712 -1.9441 24616TIP3 OH235356 7.877 4.679 7.606 -0.1747 -0.1554 -0.2462 24616TIP3 H135357 7.886 4.602 7.550 1.8033 0.1274 -0.3922 24616TIP3 H235358 7.783 4.698 7.607 -0.5580 -1.8349 -1.1770 24617TIP3 OH235359 11.887 9.806 0.874 0.4861 -0.0839 0.8205 24617TIP3 H135360 11.947 9.751 0.824 -0.5131 0.6017 -1.2480 24617TIP3 H235361 11.902 9.895 0.841 0.3893 0.5670 2.3971 24618TIP3 OH235362 7.795 3.025 0.784 0.2017 0.7877 -0.0229 24618TIP3 H135363 7.877 3.023 0.735 1.0825 1.7165 1.3530 24618TIP3 H235364 7.739 3.085 0.735 -0.3988 -1.1879 -1.9761 24619TIP3 OH235365 12.144 3.427 0.665 0.1030 0.3630 0.1888 24619TIP3 H135366 0.071 3.426 0.683 0.4332 0.8303 -1.3751 24619TIP3 H235367 12.120 3.335 0.661 -0.0339 0.1987 2.9409 24620TIP3 OH235368 10.639 5.223 1.957 0.3082 -0.1675 0.3933 24620TIP3 H135369 10.577 5.293 1.938 0.0118 -0.6355 -0.4484 24620TIP3 H235370 10.585 5.152 1.991 0.6648 0.1487 1.6667 24621TIP3 OH235371 10.733 8.401 9.230 -0.1625 0.4038 0.3832 24621TIP3 H135372 10.701 8.369 9.315 0.7202 2.1221 1.4316 24621TIP3 H235373 10.655 8.433 9.186 -0.6929 -0.8831 0.3592 24622TIP3 OH235374 10.862 1.429 2.951 0.0197 -0.0719 0.4358 24622TIP3 H135375 10.881 1.518 2.921 -0.2468 0.2282 1.1109 24622TIP3 H235376 10.947 1.393 2.975 0.2875 -0.4773 -1.0656 24623TIP3 OH235377 1.890 11.174 1.231 0.1048 0.2355 0.3804 24623TIP3 H135378 1.957 11.110 1.205 1.2740 1.6017 -0.0757 24623TIP3 H235379 1.831 11.179 1.156 0.7333 0.6083 -0.0993 24624TIP3 OH235380 5.720 10.402 9.588 -0.6636 -0.1298 -0.3893 24624TIP3 H135381 5.739 10.327 9.531 -0.3578 -1.0109 0.8365 24624TIP3 H235382 5.776 10.472 9.554 1.2925 -1.3181 0.2343 24625TIP3 OH235383 9.727 2.941 2.604 -0.2391 -0.2740 0.0019 24625TIP3 H135384 9.689 3.012 2.553 -1.7898 0.0529 1.5142 24625TIP3 H235385 9.787 2.897 2.544 -1.3062 0.6243 -1.7904 24626TIP3 OH235386 3.257 4.902 9.932 -0.2798 0.1637 -0.1539 24626TIP3 H135387 3.333 4.948 9.967 0.5523 -1.1573 -0.1608 24626TIP3 H235388 3.227 4.846 10.003 -0.2531 -0.5189 -0.6688 24627TIP3 OH235389 8.461 2.021 9.732 0.1757 0.2893 0.2973 24627TIP3 H135390 8.535 1.975 9.693 -1.7277 -0.2986 -2.9328 24627TIP3 H235391 8.435 1.967 9.807 1.0148 -1.2177 -0.4631 24628TIP3 OH235392 3.615 1.451 4.047 0.1420 -0.1604 0.0550 24628TIP3 H135393 3.653 1.530 4.085 -0.3682 -0.1509 0.5589 24628TIP3 H235394 3.573 1.406 4.121 -0.6684 -0.2576 -0.4435 24629TIP3 OH235395 3.906 2.661 1.666 0.0254 -0.1333 0.7759 24629TIP3 H135396 3.978 2.709 1.626 1.6802 -3.1683 -0.1689 24629TIP3 H235397 3.931 2.652 1.758 -0.4128 0.9335 1.0139 24630TIP3 OH235398 4.850 4.445 8.896 0.5277 -0.7708 0.2942 24630TIP3 H135399 4.843 4.449 8.801 1.0215 -0.3080 0.2721 24630TIP3 H235400 4.781 4.384 8.923 -0.0893 -0.3489 -0.2991 24631TIP3 OH235401 5.896 3.867 2.033 -0.2465 -0.4178 0.4676 24631TIP3 H135402 5.890 3.773 2.015 -1.5116 -0.1775 -0.5252 24631TIP3 H235403 5.990 3.884 2.038 0.0040 -1.7177 0.5520 24632TIP3 OH235404 8.017 11.387 0.962 -0.2483 0.0857 -0.6165 24632TIP3 H135405 8.007 11.464 0.907 -0.5804 0.7430 0.3284 24632TIP3 H235406 8.031 11.423 1.050 -2.1276 -0.9344 0.1429 24633TIP3 OH235407 5.574 5.666 9.664 -0.1931 -0.4827 0.3368 24633TIP3 H135408 5.575 5.612 9.584 -0.3280 1.3521 -0.9597 24633TIP3 H235409 5.500 5.725 9.652 0.5060 0.6175 1.2771 24634TIP3 OH235410 3.410 1.626 0.053 -0.3845 -0.5199 0.3885 24634TIP3 H135411 3.496 1.638 0.011 -0.2674 -1.4500 0.3304 24634TIP3 H235412 3.428 1.568 0.127 -0.8346 -0.0511 0.8726 24635TIP3 OH235413 10.426 10.439 9.357 0.0239 -0.1808 0.4220 24635TIP3 H135414 10.491 10.369 9.352 -0.2507 -0.3642 -0.7688 24635TIP3 H235415 10.387 10.443 9.270 -0.6887 0.7701 0.7605 24636TIP3 OH235416 10.512 8.882 9.482 0.3138 -0.8540 0.2405 24636TIP3 H135417 10.523 8.802 9.431 1.1648 -0.2898 -0.5082 24636TIP3 H235418 10.567 8.869 9.559 0.8218 -0.8205 -0.1069 24637TIP3 OH235419 12.006 9.653 0.081 0.4716 -0.8275 0.2057 24637TIP3 H135420 11.965 9.651 11.063 0.2742 0.0463 0.2667 24637TIP3 H235421 11.940 9.694 0.138 -0.1068 -2.9620 1.1757 24638TIP3 OH235422 0.374 6.885 9.139 -0.3345 -0.4652 0.1777 24638TIP3 H135423 0.457 6.866 9.096 -1.2700 0.7697 -2.3475 24638TIP3 H235424 0.329 6.800 9.142 0.7012 -1.0196 1.0063 24639TIP3 OH235425 4.009 9.179 3.465 0.2583 -0.5009 0.4571 24639TIP3 H135426 4.044 9.149 3.548 1.1565 0.2693 0.3732 24639TIP3 H235427 4.015 9.104 3.407 -1.5626 -1.4388 1.4077 24640TIP3 OH235428 5.291 3.258 2.317 0.1439 -0.4903 0.3161 24640TIP3 H135429 5.306 3.352 2.315 0.1897 -0.5113 -0.4647 24640TIP3 H235430 5.195 3.249 2.322 0.1982 -0.3952 2.2944 24641TIP3 OH235431 6.499 5.890 10.299 -0.4077 -0.3364 0.2051 24641TIP3 H135432 6.584 5.931 10.312 0.2439 -2.2296 2.5761 24641TIP3 H235433 6.447 5.918 10.374 -1.6201 0.0878 -0.7544 24642TIP3 OH235434 7.079 7.269 10.880 0.1448 0.0795 0.1260 24642TIP3 H135435 7.054 7.308 10.964 -0.9578 0.5940 -0.4148 24642TIP3 H235436 6.995 7.253 10.835 0.7538 1.8495 -1.7900 24643TIP3 OH235437 8.036 0.530 10.068 -0.4089 -0.2014 0.3624 24643TIP3 H135438 8.103 0.488 10.123 -0.6245 -2.3689 -0.9112 24643TIP3 H235439 7.955 0.484 10.090 -0.6338 -0.6005 -1.1811 24644TIP3 OH235440 8.304 3.817 10.982 -0.9121 -0.5507 0.5141 24644TIP3 H135441 8.216 3.855 10.988 -0.7894 -0.1810 0.0077 24644TIP3 H235442 8.363 3.890 10.999 -0.6883 -0.6635 0.2205 24645TIP3 OH235443 7.727 2.348 9.591 -0.0755 0.1776 -0.7205 24645TIP3 H135444 7.778 2.339 9.672 -0.5067 0.3204 -0.4288 24645TIP3 H235445 7.701 2.440 9.589 -0.4766 0.0667 -0.7664 24646TIP3 OH235446 5.951 7.820 2.970 -0.0918 0.7855 -0.8374 24646TIP3 H135447 5.865 7.819 2.928 -1.7020 -1.1915 2.1239 24646TIP3 H235448 5.955 7.737 3.018 2.6716 1.6651 0.6780 24647TIP3 OH235449 5.792 2.537 10.165 0.1993 0.5039 0.4392 24647TIP3 H135450 5.820 2.529 10.256 -0.1741 -0.8074 0.4527 24647TIP3 H235451 5.759 2.451 10.142 -2.1609 1.4847 -0.1335 24648TIP3 OH235452 1.647 4.472 1.707 0.2208 0.0187 0.0809 24648TIP3 H135453 1.680 4.388 1.675 -0.2018 0.1469 -0.7315 24648TIP3 H235454 1.685 4.537 1.647 -1.9100 0.1196 -1.2786 24649TIP3 OH235455 1.569 7.862 10.652 0.1925 0.2847 0.0614 24649TIP3 H135456 1.481 7.825 10.658 0.1275 0.4817 0.3449 24649TIP3 H235457 1.563 7.929 10.584 -0.0421 0.7450 0.5250 24650TIP3 OH235458 11.130 4.923 1.243 -0.3548 0.6357 -0.6211 24650TIP3 H135459 11.110 4.945 1.152 -0.7024 0.6360 -0.5453 24650TIP3 H235460 11.078 4.844 1.260 1.4460 -0.7343 -1.1316 24651TIP3 OH235461 6.673 1.341 3.712 0.2547 -0.4816 -0.5804 24651TIP3 H135462 6.724 1.261 3.720 2.1563 0.7863 1.0826 24651TIP3 H235463 6.718 1.393 3.646 -1.1133 -0.8187 -1.8417 24652TIP3 OH235464 6.418 10.349 0.368 0.5205 -0.4065 0.4433 24652TIP3 H135465 6.439 10.437 0.338 -0.4208 -0.1762 0.4376 24652TIP3 H235466 6.484 10.330 0.435 1.0604 0.0829 0.0537 24653TIP3 OH235467 4.512 11.998 8.064 -0.2609 -0.2443 -0.4452 24653TIP3 H135468 4.564 11.996 7.983 0.7050 0.6192 0.1378 24653TIP3 H235469 4.484 12.089 8.072 0.1334 -0.1984 0.4840 24654TIP3 OH235470 6.691 5.970 2.146 0.0991 -0.2829 0.4963 24654TIP3 H135471 6.619 5.908 2.157 -0.3600 0.1049 -0.2784 24654TIP3 H235472 6.682 6.030 2.220 -0.3983 -0.2139 0.3824 24655TIP3 OH235473 2.004 3.786 8.531 0.0274 -0.1084 0.1624 24655TIP3 H135474 1.917 3.788 8.572 0.1502 0.0707 0.4128 24655TIP3 H235475 1.991 3.732 8.453 -0.6095 0.9704 -0.5049 24656TIP3 OH235476 9.143 1.972 8.464 -0.1027 0.4112 0.1992 24656TIP3 H135477 9.055 2.004 8.484 0.0388 -0.0438 1.7306 24656TIP3 H235478 9.155 1.990 8.371 -2.3490 -0.7921 -0.4055 24657TIP3 OH235479 8.347 3.134 1.771 -0.0602 -0.1479 0.1081 24657TIP3 H135480 8.314 3.073 1.837 2.8278 -0.5181 1.3573 24657TIP3 H235481 8.414 3.084 1.724 -0.6546 0.7574 -1.8205 24658TIP3 OH235482 6.082 1.756 2.519 0.3103 -0.8118 -0.2775 24658TIP3 H135483 6.071 1.809 2.440 0.9593 -1.7359 -1.0129 24658TIP3 H235484 5.999 1.708 2.526 -0.2026 0.1320 0.2809 24659TIP3 OH235485 10.063 1.911 8.931 0.0606 -0.4003 -0.0645 24659TIP3 H135486 10.009 1.932 9.007 0.7990 1.5939 -0.0111 24659TIP3 H235487 10.148 1.888 8.967 0.4213 0.5799 -0.2444 24660TIP3 OH235488 10.612 1.072 1.627 0.3501 0.1807 0.3261 24660TIP3 H135489 10.672 1.092 1.555 -1.2226 1.1392 -0.7795 24660TIP3 H235490 10.600 0.977 1.622 -0.6902 0.3713 -1.5085 24661TIP3 OH235491 9.961 6.850 2.777 0.4494 0.5319 -0.0261 24661TIP3 H135492 9.868 6.862 2.756 -0.3136 -2.9636 0.6571 24661TIP3 H235493 10.001 6.825 2.694 -0.2638 -2.3082 0.3679 24662TIP3 OH235494 3.212 3.989 9.388 -0.0950 -0.3314 0.7637 24662TIP3 H135495 3.256 3.956 9.310 0.0318 -1.3831 1.2645 24662TIP3 H235496 3.196 4.081 9.369 0.6335 -0.3845 -0.1832 24663TIP3 OH235497 7.339 4.193 2.295 -0.4613 0.0541 -0.1998 24663TIP3 H135498 7.280 4.209 2.222 0.2758 -2.0321 -1.3222 24663TIP3 H235499 7.283 4.156 2.364 -0.8290 0.1785 -0.4295 24664TIP3 OH235500 2.475 8.030 7.207 0.2262 0.5378 -0.1260 24664TIP3 H135501 2.484 8.125 7.206 -0.7774 0.6746 1.1632 24664TIP3 H235502 2.408 8.012 7.273 -0.9939 -0.9576 -1.6556 24665TIP3 OH235503 10.321 9.622 2.990 0.3474 -0.1662 -0.3137 24665TIP3 H135504 10.290 9.595 3.077 -0.5196 -0.2412 -0.6349 24665TIP3 H235505 10.284 9.710 2.979 0.6236 -0.0769 -0.5279 24666TIP3 OH235506 7.988 10.793 0.936 0.2838 0.0682 -0.3558 24666TIP3 H135507 8.069 10.820 0.980 -1.3322 1.9713 1.7554 24666TIP3 H235508 7.954 10.722 0.991 0.5260 -0.7875 -1.2882 24667TIP3 OH235509 3.747 8.935 1.154 0.4115 -0.1061 0.2151 24667TIP3 H135510 3.724 8.992 1.228 -0.1861 -0.3676 0.2333 24667TIP3 H235511 3.665 8.920 1.108 0.7154 -0.2567 -0.2898 24668TIP3 OH235512 1.960 4.963 2.345 0.2076 -0.7570 0.4796 24668TIP3 H135513 2.011 4.883 2.355 0.1453 -0.6501 1.8927 24668TIP3 H235514 2.002 5.010 2.273 -0.3536 -2.4858 -1.0410 24669TIP3 OH235515 12.109 0.271 8.277 1.0283 -0.0900 -0.0651 24669TIP3 H135516 12.110 0.239 8.187 0.7936 0.2051 -0.1736 24669TIP3 H235517 12.041 0.219 8.320 -0.6417 1.4641 -0.6984 24670TIP3 OH235518 8.709 3.015 10.942 -0.1044 -0.2253 -0.4156 24670TIP3 H135519 8.719 2.946 10.876 1.9798 0.1901 -0.6023 24670TIP3 H235520 8.619 3.045 10.931 -0.1594 -0.9057 -2.3417 24671TIP3 OH235521 11.884 5.807 7.877 -0.2560 -0.0706 0.0060 24671TIP3 H135522 11.865 5.827 7.786 0.9756 -1.1970 -0.5208 24671TIP3 H235523 11.970 5.765 7.876 -0.0850 0.1409 1.7169 24672TIP3 OH235524 3.855 0.502 8.930 -0.1282 0.5174 0.1809 24672TIP3 H135525 3.846 0.595 8.950 0.2919 0.2826 1.5466 24672TIP3 H235526 3.948 0.491 8.912 -0.0110 0.1902 0.9737 24673TIP3 OH235527 11.441 8.018 1.419 0.2293 -0.3593 -0.5576 24673TIP3 H135528 11.450 8.030 1.325 -1.2892 -0.7559 -0.7697 24673TIP3 H235529 11.352 7.987 1.432 0.6259 -0.9975 0.9538 24674TIP3 OH235530 2.858 10.085 0.757 0.4005 0.6843 -0.3440 24674TIP3 H135531 2.913 10.049 0.687 -0.5330 1.5073 -1.5301 24674TIP3 H235532 2.775 10.105 0.714 -0.6718 -0.0804 1.3120 24675TIP3 OH235533 5.733 10.561 3.043 -0.5769 0.2901 0.2703 24675TIP3 H135534 5.772 10.588 2.960 -0.3238 -0.0002 0.2896 24675TIP3 H235535 5.777 10.478 3.063 -0.8951 0.1808 0.5139 24676TIP3 OH235536 2.310 4.639 0.143 0.2822 -0.1176 -0.4117 24676TIP3 H135537 2.285 4.712 0.199 0.1159 -0.0056 -0.6289 24676TIP3 H235538 2.236 4.629 0.083 0.5044 -0.1615 -0.6824 24677TIP3 OH235539 3.235 4.813 0.775 -0.4329 -0.1668 -1.0445 24677TIP3 H135540 3.281 4.746 0.825 -2.3789 -0.1783 0.8344 24677TIP3 H235541 3.305 4.865 0.735 1.1359 -2.2864 -1.2112 24678TIP3 OH235542 7.831 6.159 10.376 0.2348 0.1444 0.0315 24678TIP3 H135543 7.867 6.182 10.462 -0.8279 0.4784 0.4099 24678TIP3 H235544 7.737 6.177 10.384 0.0742 -0.0965 -1.1137 24679TIP3 OH235545 9.154 0.487 8.333 -0.6755 -0.1088 0.2857 24679TIP3 H135546 9.118 0.474 8.245 -0.6513 2.8933 -0.3095 24679TIP3 H235547 9.229 0.545 8.318 -0.2113 -0.1691 2.2197 24680TIP3 OH235548 6.697 5.324 8.805 -0.1383 -0.3024 0.2541 24680TIP3 H135549 6.660 5.324 8.893 -0.6395 1.6510 0.1024 24680TIP3 H235550 6.772 5.384 8.811 -0.2239 -0.0975 -0.6594 24681TIP3 OH235551 11.198 8.140 7.984 0.1978 0.1060 -0.0171 24681TIP3 H135552 11.256 8.070 8.014 2.7773 2.7576 1.8068 24681TIP3 H235553 11.145 8.162 8.061 1.3188 1.8009 0.3342 24682TIP3 OH235554 11.323 11.170 2.145 -0.2957 -1.0164 0.0572 24682TIP3 H135555 11.288 11.111 2.078 1.9076 -2.3597 0.0081 24682TIP3 H235556 11.353 11.113 2.215 1.0359 0.0881 0.4391 24683TIP3 OH235557 3.988 1.573 7.342 -0.0331 0.3842 0.1010 24683TIP3 H135558 3.929 1.633 7.295 -0.1140 -0.0975 -0.4300 24683TIP3 H235559 4.076 1.606 7.322 -0.1099 1.0351 0.7966 24684TIP3 OH235560 8.529 3.830 8.509 -0.0615 0.3656 0.1402 24684TIP3 H135561 8.452 3.820 8.565 -0.0033 0.7401 0.2863 24684TIP3 H235562 8.552 3.923 8.514 -0.5816 0.6000 -1.1939 24685TIP3 OH235563 2.084 11.562 10.021 -0.0355 -0.2151 -0.0178 24685TIP3 H135564 2.017 11.498 9.996 0.1357 -0.1672 -0.6322 24685TIP3 H235565 2.051 11.603 10.100 -0.0752 -1.1843 0.4890 24686TIP3 OH235566 5.634 2.941 2.842 0.1545 -0.1991 -0.3556 24686TIP3 H135567 5.728 2.931 2.856 0.3227 0.1738 -1.1253 24686TIP3 H235568 5.597 2.854 2.857 0.3062 0.0999 2.0868 24687TIP3 OH235569 6.367 5.750 1.897 -0.4967 0.2892 -0.0968 24687TIP3 H135570 6.393 5.830 1.852 -3.1527 0.9559 -0.6082 24687TIP3 H235571 6.442 5.692 1.889 0.6600 1.9239 -1.6832 24688TIP3 OH235572 5.052 5.321 10.621 -0.8157 -0.2291 0.0136 24688TIP3 H135573 5.014 5.358 10.701 0.6542 -1.3345 1.3036 24688TIP3 H235574 5.032 5.385 10.553 -0.0864 1.9523 1.7159 24689TIP3 OH235575 4.602 10.391 10.864 -0.0587 0.1827 0.0230 24689TIP3 H135576 4.616 10.315 10.920 -1.8472 0.8954 1.5588 24689TIP3 H235577 4.682 10.397 10.811 0.3436 -2.4257 0.1877 24690TIP3 OH235578 10.157 7.309 1.094 0.2147 -0.1908 -0.1269 24690TIP3 H135579 10.234 7.312 1.037 0.2561 1.3935 -0.0492 24690TIP3 H235580 10.173 7.378 1.159 -0.0757 -1.6145 1.5082 24691TIP3 OH235581 11.601 11.114 9.472 -0.8680 0.5683 -0.4513 24691TIP3 H135582 11.687 11.157 9.476 -0.1877 -0.8297 1.4066 24691TIP3 H235583 11.610 11.049 9.402 -1.1498 1.8410 -1.7067 24692TIP3 OH235584 4.354 10.322 8.317 0.3662 -0.7996 0.1549 24692TIP3 H135585 4.285 10.357 8.261 1.8498 0.6783 -0.8030 24692TIP3 H235586 4.370 10.233 8.283 -0.8991 -1.0894 0.2705 24693TIP3 OH235587 2.586 10.094 9.015 0.0508 0.4130 0.1576 24693TIP3 H135588 2.540 10.108 8.932 -0.5149 1.9746 0.6868 24693TIP3 H235589 2.588 9.999 9.026 -2.9956 0.2354 0.0269 24694TIP3 OH235590 0.898 6.591 1.539 0.3858 0.1629 0.2777 24694TIP3 H135591 0.893 6.671 1.591 1.4924 0.8213 -0.5807 24694TIP3 H235592 0.880 6.620 1.450 0.4496 -0.6045 0.0095 24695TIP3 OH235593 5.145 10.368 9.858 0.2992 0.6169 0.1208 24695TIP3 H135594 5.172 10.280 9.886 -0.9697 0.6419 1.6321 24695TIP3 H235595 5.097 10.354 9.777 0.7216 -0.0014 -0.0269 24696TIP3 OH235596 8.128 1.289 1.254 0.6223 0.3216 -0.3027 24696TIP3 H135597 8.119 1.361 1.192 0.4894 0.5634 -0.0077 24696TIP3 H235598 8.058 1.303 1.317 0.2322 -0.4016 -0.5703 24697TIP3 OH235599 7.445 3.309 7.825 0.1656 0.1309 -0.2935 24697TIP3 H135600 7.528 3.265 7.807 0.7324 1.7348 -1.8419 24697TIP3 H235601 7.467 3.375 7.891 -0.0604 0.0651 -0.1483 24698TIP3 OH235602 5.490 0.275 10.669 0.6813 -0.0523 -0.2892 24698TIP3 H135603 5.454 0.238 10.588 0.5463 -1.7536 0.5017 24698TIP3 H235604 5.575 0.312 10.642 -0.4221 1.6526 -1.6475 24699TIP3 OH235605 4.388 1.471 2.746 0.1686 -0.4650 0.1873 24699TIP3 H135606 4.483 1.481 2.751 0.1858 0.4058 -1.3836 24699TIP3 H235607 4.353 1.545 2.796 0.3196 -0.3621 0.1412 24700TIP3 OH235608 10.493 8.169 8.160 -0.1936 0.2745 0.1600 24700TIP3 H135609 10.518 8.187 8.251 -0.5429 0.2151 0.2663 24700TIP3 H235610 10.545 8.231 8.109 2.2865 -1.6148 0.1704 24701TIP3 OH235611 7.943 0.079 3.925 0.3894 0.4501 0.1979 24701TIP3 H135612 7.925 12.155 3.902 -1.0525 0.3387 1.5324 24701TIP3 H235613 8.003 0.074 3.999 -0.0386 0.5411 0.5604 24702TIP3 OH235614 3.992 1.816 1.276 -0.4565 -0.0606 0.1253 24702TIP3 H135615 4.032 1.736 1.310 1.4512 0.3083 -1.1273 24702TIP3 H235616 3.915 1.786 1.228 -0.0143 -1.1149 0.0513 24703TIP3 OH235617 0.083 3.781 9.314 0.0948 -0.7067 -0.6245 24703TIP3 H135618 0.139 3.812 9.243 -0.9482 0.6573 -0.8885 24703TIP3 H235619 0.003 3.751 9.271 0.2368 -1.8032 -0.1725 24704TIP3 OH235620 2.034 8.106 10.288 -0.0567 -0.0940 -0.0154 24704TIP3 H135621 1.959 8.090 10.345 -0.9124 -1.4598 -1.4600 24704TIP3 H235622 2.019 8.052 10.211 2.9003 -1.1792 0.0296 24705TIP3 OH235623 10.208 7.385 0.360 -0.5753 0.2526 0.0861 24705TIP3 H135624 10.181 7.304 0.316 0.3646 0.2384 -0.4928 24705TIP3 H235625 10.204 7.452 0.292 -1.1736 0.6664 0.5202 24706TIP3 OH235626 5.855 8.993 0.534 0.6051 0.3446 0.2853 24706TIP3 H135627 5.797 9.070 0.542 0.8821 0.8825 -2.0818 24706TIP3 H235628 5.795 8.918 0.539 0.1943 0.7270 1.5327 24707TIP3 OH235629 4.616 5.418 8.096 0.3123 -0.5314 0.3213 24707TIP3 H135630 4.532 5.395 8.135 -0.6985 0.6677 -1.0296 24707TIP3 H235631 4.634 5.507 8.128 1.8041 -1.2792 1.7148 24708TIP3 OH235632 10.878 7.732 0.747 -0.2512 0.4301 -0.6236 24708TIP3 H135633 10.837 7.719 0.662 -2.7433 1.0682 0.3817 24708TIP3 H235634 10.864 7.648 0.792 -2.3540 1.2595 0.4057 24709TIP3 OH235635 10.374 1.908 2.658 -0.0820 0.5334 0.0705 24709TIP3 H135636 10.317 1.884 2.585 1.7135 -2.0838 -0.5920 24709TIP3 H235637 10.458 1.931 2.618 0.8174 -0.5633 1.2332 24710TIP3 OH235638 1.403 11.428 1.811 -0.0085 -0.0519 -0.4877 24710TIP3 H135639 1.459 11.500 1.783 -0.5629 -0.4327 -2.7719 24710TIP3 H235640 1.317 11.448 1.774 -0.1714 -1.8528 -1.1906 24711TIP3 OH235641 5.368 4.598 8.953 0.3842 0.3102 -0.0818 24711TIP3 H135642 5.384 4.580 9.046 -1.1637 -1.3762 -0.0892 24711TIP3 H235643 5.347 4.512 8.915 0.2719 1.0733 -1.8543 24712TIP3 OH235644 8.459 2.448 0.441 0.3342 -0.1926 0.5689 24712TIP3 H135645 8.518 2.426 0.368 -1.4489 0.4490 -1.1521 24712TIP3 H235646 8.451 2.543 0.436 -1.4367 -0.3391 0.2652 24713TIP3 OH235647 5.145 6.870 10.437 -0.8742 0.5855 -0.0343 24713TIP3 H135648 5.093 6.927 10.381 0.4321 1.7077 -0.1549 24713TIP3 H235649 5.234 6.876 10.402 -0.5271 -0.8502 0.4957 24714TIP3 OH235650 2.758 2.661 0.441 -0.0879 0.0070 0.8989 24714TIP3 H135651 2.823 2.660 0.511 1.9538 -0.2738 -0.8955 24714TIP3 H235652 2.766 2.575 0.400 -0.2686 0.6320 -0.4865 24715TIP3 OH235653 0.233 5.693 7.651 0.5190 0.1172 0.0393 24715TIP3 H135654 0.180 5.737 7.717 1.0262 0.9007 -0.0606 24715TIP3 H235655 0.307 5.752 7.637 0.5823 -0.1873 -0.9841 24716TIP3 OH235656 6.179 1.168 8.922 0.2497 -0.1799 -0.4417 24716TIP3 H135657 6.128 1.240 8.886 -0.2974 -0.6483 -0.6184 24716TIP3 H235658 6.145 1.157 9.011 0.0041 -0.5185 -0.5734 24717TIP3 OH235659 10.573 2.468 2.702 0.4864 -0.1088 -0.1646 24717TIP3 H135660 10.544 2.515 2.780 1.6086 1.0881 -0.4467 24717TIP3 H235661 10.546 2.523 2.629 2.1628 0.3167 -0.4817 24718TIP3 OH235662 7.247 11.533 10.987 0.1071 -0.3231 0.4350 24718TIP3 H135663 7.276 11.444 10.970 0.7329 0.3297 -2.2633 24718TIP3 H235664 7.165 11.542 10.938 -0.4524 0.3298 1.4455 24719TIP3 OH235665 5.064 7.690 2.279 -0.1697 -0.2266 0.4540 24719TIP3 H135666 5.135 7.746 2.248 -1.1440 0.6182 -0.3270 24719TIP3 H235667 5.107 7.624 2.334 1.2937 -0.1662 -0.5700 24720TIP3 OH235668 5.280 9.660 2.550 -0.1825 0.1658 -0.4007 24720TIP3 H135669 5.286 9.701 2.463 1.2900 1.4278 0.2400 24720TIP3 H235670 5.326 9.721 2.608 -1.7318 -0.3086 1.4136 24721TIP3 OH235671 10.100 2.750 3.060 -0.1428 -0.1714 0.3931 24721TIP3 H135672 10.135 2.727 2.974 0.0293 1.0170 0.1398 24721TIP3 H235673 10.150 2.696 3.121 -1.3389 -2.2436 -0.3332 24722TIP3 OH235674 0.639 10.256 9.271 0.1434 -0.1355 0.1209 24722TIP3 H135675 0.622 10.322 9.338 -1.0689 -0.1696 -0.1274 24722TIP3 H235676 0.623 10.302 9.188 -1.8853 -1.0252 -0.0215 24723TIP3 OH235677 0.428 1.781 2.320 -0.1611 0.3419 0.0129 24723TIP3 H135678 0.495 1.758 2.255 -0.4503 -1.3865 0.2813 24723TIP3 H235679 0.378 1.852 2.279 -0.4007 -0.7728 -1.7349 24724TIP3 OH235680 6.102 10.397 7.396 0.0803 0.3212 0.4249 24724TIP3 H135681 6.080 10.355 7.479 -1.9198 -2.2067 -1.2222 24724TIP3 H235682 6.198 10.387 7.389 0.4582 1.6224 2.8498 24725TIP3 OH235683 0.757 4.477 10.512 0.0589 -0.5314 -0.1765 24725TIP3 H135684 0.731 4.568 10.528 0.0604 -0.6585 0.5892 24725TIP3 H235685 0.843 4.484 10.471 0.3361 -0.1995 0.4475 24726TIP3 OH235686 4.262 10.486 0.038 -0.4993 0.2439 -0.5700 24726TIP3 H135687 4.343 10.533 0.020 -0.5683 0.4432 -0.3537 24726TIP3 H235688 4.278 10.397 0.004 -0.5891 0.5819 -1.5196 24727TIP3 OH235689 11.658 3.040 8.388 -0.4666 -0.4662 -0.0401 24727TIP3 H135690 11.589 3.042 8.321 0.2965 -0.5203 -0.8375 24727TIP3 H235691 11.624 2.980 8.455 -1.2313 -0.4318 -0.3855 24728TIP3 OH235692 9.040 5.426 10.556 -0.0213 0.5225 0.0051 24728TIP3 H135693 8.978 5.437 10.485 0.0072 0.6258 -0.0045 24728TIP3 H235694 8.986 5.408 10.633 -0.1441 1.8540 0.2478 24729TIP3 OH235695 5.570 11.083 10.908 0.6999 0.5620 -0.3175 24729TIP3 H135696 5.649 11.032 10.927 0.9578 1.3549 0.8920 24729TIP3 H235697 5.561 11.141 10.984 -1.8083 -0.3983 0.1950 24730TIP3 OH235698 9.575 1.028 7.410 -0.4786 -0.0378 0.0614 24730TIP3 H135699 9.539 0.970 7.343 0.8121 -1.3760 0.4651 24730TIP3 H235700 9.669 1.010 7.410 -0.6200 -1.8519 3.7557 24731TIP3 OH235701 8.499 2.865 8.816 0.1791 -0.2711 -0.3908 24731TIP3 H135702 8.491 2.934 8.750 0.2407 0.7709 0.6661 24731TIP3 H235703 8.417 2.815 8.808 -0.0094 0.1121 -0.9474 24732TIP3 OH235704 10.439 1.917 0.767 0.6466 0.1016 0.1156 24732TIP3 H135705 10.377 1.972 0.814 -0.7483 2.8311 -4.2685 24732TIP3 H235706 10.384 1.857 0.717 1.9785 -1.8720 0.8784 24733TIP3 OH235707 2.700 12.050 3.694 -0.1926 0.1124 -0.2412 24733TIP3 H135708 2.698 11.990 3.619 0.0831 0.8992 -0.8868 24733TIP3 H235709 2.770 12.016 3.750 0.6782 0.4349 -1.1207 24734TIP3 OH235710 3.412 9.208 9.414 -0.1870 -0.0660 -0.1112 24734TIP3 H135711 3.508 9.208 9.413 0.0250 2.8373 3.0681 24734TIP3 H235712 3.389 9.154 9.489 -0.9614 0.6786 0.1920 24735TIP3 OH235713 9.423 9.891 8.808 -0.4320 0.2573 0.7660 24735TIP3 H135714 9.497 9.868 8.864 -0.8046 -0.5027 0.9519 24735TIP3 H235715 9.346 9.874 8.861 -0.8517 -1.7749 -0.3701 24736TIP3 OH235716 3.949 11.483 2.673 0.3102 0.5403 -0.0736 24736TIP3 H135717 3.936 11.463 2.580 -0.2308 -1.0664 0.3177 24736TIP3 H235718 4.023 11.543 2.674 0.3668 0.5450 -1.5333 24737TIP3 OH235719 11.700 10.068 8.114 0.2883 -0.0628 -0.6787 24737TIP3 H135720 11.701 10.144 8.055 0.9859 1.0161 0.6814 24737TIP3 H235721 11.671 9.996 8.058 0.9452 0.9043 -2.3619 24738TIP3 OH235722 6.245 0.016 2.534 0.3299 -0.8332 -0.1657 24738TIP3 H135723 6.159 0.020 2.575 -0.4800 -3.1744 -1.4608 24738TIP3 H235724 6.278 12.097 2.555 2.0979 -0.2369 -0.2854 24739TIP3 OH235725 10.998 4.943 9.443 0.2463 -0.0370 0.3237 24739TIP3 H135726 10.993 4.878 9.373 0.5611 -0.0326 0.2984 24739TIP3 H235727 10.975 5.026 9.400 -1.0692 -0.2588 0.5456 24740TIP3 OH235728 11.811 10.150 3.561 -0.4485 -0.0459 -0.5409 24740TIP3 H135729 11.788 10.073 3.509 0.0121 1.1749 -2.7080 24740TIP3 H235730 11.726 10.186 3.589 -0.7801 -0.2336 -1.2701 24741TIP3 OH235731 11.782 6.411 2.031 0.1187 -0.3403 0.0008 24741TIP3 H135732 11.687 6.422 2.042 -0.0510 0.4855 -1.8594 24741TIP3 H235733 11.799 6.321 2.059 -1.3231 -0.6906 -0.1580 24742TIP3 OH235734 9.793 4.500 8.964 0.3375 0.5010 -0.5596 24742TIP3 H135735 9.775 4.447 8.887 1.0937 -0.7163 0.0601 24742TIP3 H235736 9.829 4.438 9.028 0.4080 1.6038 0.5189 24743TIP3 OH235737 11.134 6.662 3.068 -0.0793 -0.4539 -0.1232 24743TIP3 H135738 11.180 6.686 3.148 0.4781 0.0951 -0.5862 24743TIP3 H235739 11.110 6.570 3.079 -0.0857 -0.3535 0.6987 24744TIP3 OH235740 9.970 6.869 0.108 0.6076 -0.0074 0.5409 24744TIP3 H135741 10.049 6.831 0.071 0.7510 0.4045 0.4256 24744TIP3 H235742 9.917 6.892 0.032 -0.4410 -1.9488 0.5996 24745TIP3 OH235743 9.878 1.550 2.780 -0.9986 -0.8070 0.0738 24745TIP3 H135744 9.907 1.516 2.696 2.2647 -3.8697 2.1100 24745TIP3 H235745 9.802 1.498 2.803 1.0032 -3.6110 0.9410 24746TIP3 OH235746 3.214 7.453 9.383 0.2068 -0.7821 0.0907 24746TIP3 H135747 3.206 7.531 9.438 1.0753 -0.7069 0.1300 24746TIP3 H235748 3.269 7.481 9.310 -1.1563 -0.8045 -0.9910 24747TIP3 OH235749 4.365 2.029 1.473 -0.3922 0.2079 0.4749 24747TIP3 H135750 4.392 2.089 1.543 -0.7907 -0.6941 1.4321 24747TIP3 H235751 4.271 2.017 1.486 -1.0016 1.9425 -1.7617 24748TIP3 OH235752 10.456 9.822 9.721 0.3263 0.2191 0.2937 24748TIP3 H135753 10.501 9.738 9.723 -0.4519 -0.2350 -0.3936 24748TIP3 H235754 10.478 9.864 9.804 2.8062 0.4570 -0.4051 24749TIP3 OH235755 7.427 9.440 10.046 0.4283 -0.5409 -0.1315 24749TIP3 H135756 7.464 9.514 10.094 -0.5955 0.5045 -0.9090 24749TIP3 H235757 7.503 9.399 10.004 1.2236 -0.9260 1.5592 24750TIP3 OH235758 8.573 7.574 1.078 0.2422 -0.2905 -0.4464 24750TIP3 H135759 8.482 7.549 1.093 0.1021 0.1893 -0.4807 24750TIP3 H235760 8.615 7.564 1.163 0.6189 -2.3707 -0.8402 24751TIP3 OH235761 9.007 10.102 2.804 -0.2059 -0.4425 -0.0992 24751TIP3 H135762 9.001 10.143 2.890 -0.6371 -0.6051 -0.0506 24751TIP3 H235763 8.948 10.152 2.748 0.9275 0.3908 -0.6086 24752TIP3 OH235764 1.752 4.896 0.934 -0.6285 -0.1237 0.0858 24752TIP3 H135765 1.815 4.963 0.911 -0.5581 0.1575 1.0372 24752TIP3 H235766 1.797 4.813 0.918 -0.5435 0.0588 -0.6251 24753TIP3 OH235767 2.885 6.463 1.533 0.2520 -0.2328 0.4519 24753TIP3 H135768 2.976 6.489 1.519 0.0381 1.1567 1.3868 24753TIP3 H235769 2.878 6.448 1.627 -0.8513 1.3675 0.6703 24754TIP3 OH235770 0.844 5.473 0.158 0.9971 -0.5634 -0.2234 24754TIP3 H135771 0.786 5.549 0.153 -1.1166 -2.0819 0.3580 24754TIP3 H235772 0.880 5.476 0.247 0.9209 -0.2408 -0.2033 24755TIP3 OH235773 11.286 4.375 0.616 -0.6302 0.4814 -0.4527 24755TIP3 H135774 11.210 4.433 0.625 0.3369 1.6413 0.5797 24755TIP3 H235775 11.250 4.287 0.627 -1.5689 1.0874 2.2251 24756TIP3 OH235776 5.008 1.100 4.489 -0.5934 0.3943 0.0776 24756TIP3 H135777 5.069 1.174 4.494 -0.6583 0.3952 1.1944 24756TIP3 H235778 4.933 1.127 4.541 -0.9968 -0.1147 -0.2332 24757TIP3 OH235779 8.260 9.707 3.504 0.2805 0.2603 -0.1305 24757TIP3 H135780 8.238 9.658 3.583 0.6661 -0.0982 -0.2442 24757TIP3 H235781 8.215 9.792 3.515 0.4539 0.2662 0.5347 24758TIP3 OH235782 1.483 4.647 2.778 0.1922 1.0172 0.3230 24758TIP3 H135783 1.567 4.693 2.779 -0.3088 1.9530 2.3435 24758TIP3 H235784 1.429 4.693 2.841 -1.2948 -0.6270 0.3185 24759TIP3 OH235785 8.199 4.551 9.903 0.4678 0.5074 0.7671 24759TIP3 H135786 8.120 4.605 9.904 0.9691 1.2928 -0.3087 24759TIP3 H235787 8.186 4.489 9.975 -1.6320 -0.1003 -0.0482 24760TIP3 OH235788 8.238 2.346 1.466 -0.1103 -0.2307 0.5612 24760TIP3 H135789 8.171 2.295 1.513 -0.2648 0.3098 0.9381 24760TIP3 H235790 8.321 2.315 1.502 -0.2665 1.4353 2.5713 24761TIP3 OH235791 3.627 7.071 7.814 -0.0932 -0.2937 -0.2191 24761TIP3 H135792 3.610 7.127 7.890 -0.0431 -3.4579 2.3435 24761TIP3 H235793 3.555 7.091 7.753 0.3466 2.9658 0.1336 24762TIP3 OH235794 5.162 7.574 0.312 -0.4867 -0.2765 0.2607 24762TIP3 H135795 5.139 7.484 0.288 0.0994 -0.5204 0.6132 24762TIP3 H235796 5.218 7.604 0.240 -1.8553 0.3248 -0.6073 24763TIP3 OH235797 11.721 9.932 3.399 0.0787 0.1991 0.5615 24763TIP3 H135798 11.740 9.843 3.427 -0.4095 -0.4528 -1.0819 24763TIP3 H235799 11.631 9.929 3.366 -0.5080 1.6679 1.8601 24764TIP3 OH235800 8.704 11.624 2.466 -0.3946 -0.4719 0.2802 24764TIP3 H135801 8.676 11.607 2.376 -1.3214 0.6949 0.3230 24764TIP3 H235802 8.631 11.671 2.505 0.0039 -0.9536 1.6568 24765TIP3 OH235803 8.443 2.452 1.729 -0.2453 0.5605 0.0201 24765TIP3 H135804 8.509 2.433 1.662 2.2394 -1.3225 2.7504 24765TIP3 H235805 8.475 2.531 1.773 -1.4411 1.3315 -0.4471 24766TIP3 OH235806 2.271 10.302 10.111 0.2216 0.3826 0.0361 24766TIP3 H135807 2.204 10.370 10.112 -0.7996 -0.5403 2.6317 24766TIP3 H235808 2.250 10.248 10.035 -0.4190 1.5368 -0.6295 24767TIP3 OH235809 8.767 10.641 10.831 0.2194 0.0348 -0.1416 24767TIP3 H135810 8.741 10.568 10.775 -0.4944 0.0110 0.2007 24767TIP3 H235811 8.692 10.653 10.890 0.8926 0.1473 0.7141 24768TIP3 OH235812 11.101 10.794 10.057 -0.0497 0.2971 0.1679 24768TIP3 H135813 11.174 10.734 10.070 -0.9340 -0.8402 0.0392 24768TIP3 H235814 11.072 10.817 10.146 2.9065 3.9742 0.4318 24769TIP3 OH235815 9.895 2.884 10.852 0.1282 0.4507 0.1710 24769TIP3 H135816 9.962 2.919 10.793 -0.3113 0.1571 -0.5036 24769TIP3 H235817 9.827 2.850 10.795 -0.5813 0.6935 0.8517 24770TIP3 OH235818 3.738 4.681 3.431 -0.2863 0.2201 0.8467 24770TIP3 H135819 3.741 4.776 3.446 2.1049 0.5813 -1.1800 24770TIP3 H235820 3.801 4.645 3.494 1.8082 0.5375 -0.9259 24771TIP3 OH235821 7.088 2.944 0.746 -0.0429 -0.0318 -0.0657 24771TIP3 H135822 7.027 2.990 0.688 1.3863 -1.1361 -2.5998 24771TIP3 H235823 7.036 2.871 0.781 -0.6181 -0.0568 -0.9450 24772TIP3 OH235824 2.551 8.348 0.810 0.1549 -0.0156 -0.0965 24772TIP3 H135825 2.500 8.391 0.879 -1.3959 0.1536 -1.3135 24772TIP3 H235826 2.581 8.266 0.850 -0.8189 0.0155 0.7317 24773TIP3 OH235827 7.772 7.275 11.040 0.1914 0.2548 0.2250 24773TIP3 H135828 7.819 7.202 0.012 0.8936 1.2780 1.3492 24773TIP3 H235829 7.706 7.299 0.038 -0.1245 0.5507 -0.1946 24774TIP3 OH235830 6.546 1.461 2.607 -0.9901 0.2469 0.3203 24774TIP3 H135831 6.510 1.376 2.632 0.3813 -0.2364 0.7242 24774TIP3 H235832 6.475 1.523 2.623 -1.3952 -0.5615 1.8494 24775TIP3 OH235833 6.363 10.967 2.807 -0.0346 0.1765 -0.0827 24775TIP3 H135834 6.393 11.058 2.809 0.7010 -0.0642 0.1822 24775TIP3 H235835 6.392 10.931 2.891 3.6023 -1.4992 -1.8056 24776TIP3 OH235836 7.933 1.362 1.774 0.3372 -0.1286 0.1954 24776TIP3 H135837 7.839 1.369 1.791 0.3106 -0.4355 0.1800 24776TIP3 H235838 7.966 1.452 1.781 -0.1189 0.1227 -0.7439 24777TIP3 OH235839 3.097 2.782 8.272 -0.3294 0.2966 -0.0679 24777TIP3 H135840 3.060 2.849 8.215 0.3860 1.3628 0.6956 24777TIP3 H235841 3.191 2.800 8.272 -0.0889 -0.8834 -0.0623 24778TIP3 OH235842 0.486 3.725 10.180 -0.5392 -0.5237 0.1933 24778TIP3 H135843 0.574 3.704 10.150 -0.7557 0.1501 -0.9809 24778TIP3 H235844 0.434 3.648 10.159 -0.1514 -1.1263 1.3510 24779TIP3 OH235845 4.094 7.138 9.008 0.4586 0.0469 -0.3786 24779TIP3 H135846 4.132 7.103 9.088 0.0454 -1.2497 -0.7197 24779TIP3 H235847 4.088 7.232 9.023 2.1472 0.0770 0.3640 24780TIP3 OH235848 4.056 7.380 7.653 -0.8452 0.4588 -0.4671 24780TIP3 H135849 4.028 7.423 7.572 0.5108 -0.3865 -1.4312 24780TIP3 H235850 3.975 7.344 7.690 -1.4924 0.8704 -1.4362 24781TIP3 OH235851 0.465 2.770 8.062 0.2042 0.2593 0.7553 24781TIP3 H135852 0.421 2.686 8.075 1.5910 -0.9289 -1.6402 24781TIP3 H235853 0.457 2.787 7.969 1.3991 1.9609 0.9303 24782TIP3 OH235854 4.189 4.014 1.520 -0.2404 -0.3062 -0.2611 24782TIP3 H135855 4.285 4.011 1.516 -0.2252 -1.8374 0.5744 24782TIP3 H235856 4.160 3.995 1.431 0.2242 -1.6059 -0.1448 24783TIP3 OH235857 3.472 3.847 10.047 -0.2178 -0.0410 -0.3892 24783TIP3 H135858 3.558 3.807 10.063 -0.2477 0.1110 0.1682 24783TIP3 H235859 3.478 3.880 9.957 -0.1181 -1.0880 -0.7753 24784TIP3 OH235860 4.413 10.826 8.164 0.1124 -0.0072 -0.0059 24784TIP3 H135861 4.370 10.905 8.197 -0.9768 -0.5553 -0.0322 24784TIP3 H235862 4.499 10.825 8.205 0.3584 1.4790 -0.4427 24785TIP3 OH235863 11.144 3.960 1.310 0.4180 -0.2635 0.0658 24785TIP3 H135864 11.196 3.991 1.236 2.4051 -0.7004 1.2158 24785TIP3 H235865 11.107 4.039 1.349 1.0384 0.1511 -0.1824 24786TIP3 OH235866 6.258 3.595 10.131 -0.4346 0.3275 0.2498 24786TIP3 H135867 6.232 3.513 10.175 0.4909 -0.4693 -0.6401 24786TIP3 H235868 6.201 3.662 10.170 -0.5373 -0.5620 1.7125 24787TIP3 OH235869 7.190 10.124 8.533 -0.6376 -0.1073 -0.0941 24787TIP3 H135870 7.194 10.108 8.439 -0.5909 1.2476 -0.3465 24787TIP3 H235871 7.275 10.093 8.566 -0.7472 -0.8019 -0.4626 24788TIP3 OH235872 4.812 8.593 0.520 -0.0574 0.2239 0.1616 24788TIP3 H135873 4.807 8.543 0.438 -1.0535 -0.3349 0.5562 24788TIP3 H235874 4.721 8.611 0.543 0.2623 1.4811 0.4860 24789TIP3 OH235875 10.864 9.193 1.810 -0.1994 0.5646 -0.1673 24789TIP3 H135876 10.843 9.124 1.874 -2.2152 -0.1933 -1.5396 24789TIP3 H235877 10.948 9.167 1.773 1.0055 0.9912 2.0506 24790TIP3 OH235878 8.223 4.067 10.484 0.2028 -0.0907 -0.1633 24790TIP3 H135879 8.299 4.087 10.429 0.6966 -1.9227 -0.2313 24790TIP3 H235880 8.258 4.066 10.573 0.2069 -0.6506 -0.1673 24791TIP3 OH235881 7.512 6.427 10.600 -0.0151 -0.1280 0.5366 24791TIP3 H135882 7.581 6.444 10.664 0.4013 -0.2947 0.1373 24791TIP3 H235883 7.465 6.510 10.594 0.0718 -0.0476 0.9023 24792TIP3 OH235884 4.028 10.733 1.345 0.1056 0.9001 0.2658 24792TIP3 H135885 3.962 10.774 1.402 -0.5112 -2.7733 2.4972 24792TIP3 H235886 3.977 10.683 1.281 0.7525 0.5429 0.0196 24793TIP3 OH235887 8.629 8.323 0.927 -0.1814 0.1182 -0.0994 24793TIP3 H135888 8.604 8.325 1.020 0.7665 -0.0936 0.1654 24793TIP3 H235889 8.591 8.241 0.894 0.0337 -0.1280 0.2590 24794TIP3 OH235890 5.865 3.362 8.987 -0.3025 0.4773 0.3767 24794TIP3 H135891 5.788 3.306 8.984 -0.4257 0.6705 -0.1753 24794TIP3 H235892 5.832 3.450 8.969 0.0352 0.5693 0.1859 24795TIP3 OH235893 0.117 7.749 0.830 0.0000 0.1858 0.2338 24795TIP3 H135894 0.161 7.678 0.877 1.7949 1.3643 0.4541 24795TIP3 H235895 0.109 7.819 0.895 -0.5797 0.6279 -0.3088 24796TIP3 OH235896 4.529 3.895 2.338 0.0820 -0.6322 0.0380 24796TIP3 H135897 4.509 3.815 2.289 0.6299 -1.4788 1.1520 24796TIP3 H235898 4.501 3.966 2.280 -1.1038 -1.6316 -0.6807 24797TIP3 OH235899 10.454 3.622 2.538 -0.0292 0.0012 -0.1782 24797TIP3 H135900 10.414 3.550 2.490 0.0568 -0.9658 1.1263 24797TIP3 H235901 10.381 3.663 2.585 0.3434 -1.3362 1.6650 24798TIP3 OH235902 7.279 3.321 4.154 0.1601 -0.4980 0.2969 24798TIP3 H135903 7.297 3.366 4.072 -1.0708 2.1978 1.3619 24798TIP3 H235904 7.363 3.318 4.199 0.6864 -1.2966 -0.7056 24799TIP3 OH235905 2.743 3.171 0.141 -0.1058 0.2519 0.3266 24799TIP3 H135906 2.723 3.086 0.179 1.1516 -0.1859 0.0675 24799TIP3 H235907 2.777 3.151 0.053 -0.9029 1.1029 -0.2038 24800TIP3 OH235908 8.744 9.436 10.344 0.0098 0.4739 0.2192 24800TIP3 H135909 8.819 9.495 10.335 0.4590 -0.3743 -2.8291 24800TIP3 H235910 8.671 9.493 10.369 1.0225 1.7977 0.2991 24801TIP3 OH235911 8.431 8.685 2.412 0.1704 -0.4393 -0.1555 24801TIP3 H135912 8.487 8.737 2.470 0.5262 0.2599 -1.1115 24801TIP3 H235913 8.465 8.701 2.324 -1.1532 -0.4781 -0.7002 24802TIP3 OH235914 8.276 2.211 10.386 0.0277 -0.1935 -0.2547 24802TIP3 H135915 8.324 2.141 10.342 -1.1990 -0.2672 -1.5571 24802TIP3 H235916 8.318 2.219 10.472 -0.5381 -3.4279 0.4895 24803TIP3 OH235917 0.305 5.735 10.900 -0.4233 0.0507 -0.0613 24803TIP3 H135918 0.242 5.734 10.828 -1.0230 1.0165 0.4348 24803TIP3 H235919 0.262 5.784 10.970 0.1039 -0.9626 1.0139 24804TIP3 OH235920 0.135 11.097 3.704 0.3430 -0.1278 -0.0167 24804TIP3 H135921 0.155 11.007 3.728 -0.7164 -0.0387 1.2819 24804TIP3 H235922 0.125 11.095 3.609 1.8354 -1.0546 -0.1847 24805TIP3 OH235923 10.498 5.902 2.330 -0.0211 0.7755 0.1803 24805TIP3 H135924 10.452 5.912 2.413 -1.8402 -0.1242 -0.6576 24805TIP3 H235925 10.576 5.957 2.339 -1.2513 2.3962 1.6876 24806TIP3 OH235926 4.351 8.708 10.337 -0.3458 0.2156 0.2616 24806TIP3 H135927 4.439 8.730 10.306 -0.7886 0.0314 -1.2148 24806TIP3 H235928 4.324 8.784 10.388 0.5302 0.4149 0.4554 24807TIP3 OH235929 3.973 3.641 9.790 0.3480 -0.0522 -0.5516 24807TIP3 H135930 4.054 3.590 9.791 0.5325 0.2267 -0.8999 24807TIP3 H235931 3.946 3.641 9.698 -0.9000 -1.4654 -0.2400 24808TIP3 OH235932 9.723 8.666 8.135 -0.1187 -0.0477 -0.5043 24808TIP3 H135933 9.720 8.704 8.047 2.1396 0.1305 -0.5808 24808TIP3 H235934 9.800 8.608 8.133 0.5095 0.6323 1.5703 24809TIP3 OH235935 5.398 3.083 10.758 -0.0264 0.1737 -0.0653 24809TIP3 H135936 5.317 3.094 10.709 0.4350 0.9874 -0.6765 24809TIP3 H235937 5.390 3.143 10.832 -0.3663 -0.4315 0.3946 24810TIP3 OH235938 10.412 2.532 10.798 0.9041 -0.1479 0.6991 24810TIP3 H135939 10.440 2.441 10.787 -2.6772 -1.1539 -1.4179 24810TIP3 H235940 10.365 2.532 10.882 -0.8619 -0.8265 -0.2509 24811TIP3 OH235941 4.427 6.212 8.039 0.1352 -0.3969 -0.0931 24811TIP3 H135942 4.442 6.303 8.065 3.1427 -1.2101 1.5106 24811TIP3 H235943 4.397 6.169 8.120 0.1892 -1.1090 -0.4433 24812TIP3 OH235944 9.256 1.107 1.992 -0.0690 -0.2838 -0.3953 24812TIP3 H135945 9.229 1.031 2.044 -1.7084 0.0305 -0.7220 24812TIP3 H235946 9.335 1.139 2.036 0.6997 -2.1884 -0.2810 24813TIP3 OH235947 4.383 0.952 10.787 0.1758 0.1774 -0.6127 24813TIP3 H135948 4.454 1.014 10.801 0.2559 0.2846 -1.4412 24813TIP3 H235949 4.423 0.881 10.736 -0.3388 0.3076 -1.2047 24814TIP3 OH235950 7.587 2.303 2.192 0.0962 -0.2366 0.0747 24814TIP3 H135951 7.584 2.258 2.277 1.4543 -1.1103 -0.3078 24814TIP3 H235952 7.552 2.391 2.210 2.1838 0.3018 2.0193 24815TIP3 OH235953 10.327 11.958 0.441 0.5102 -0.2525 0.2439 24815TIP3 H135954 10.317 11.997 0.528 0.6568 -0.5378 0.3910 24815TIP3 H235955 10.415 11.983 0.413 0.9325 -1.1716 0.6986 24816TIP3 OH235956 3.189 2.555 2.845 0.3252 0.8679 -0.1890 24816TIP3 H135957 3.212 2.647 2.837 0.3044 0.8876 -0.0069 24816TIP3 H235958 3.143 2.535 2.763 2.2569 0.4627 -1.2559 24817TIP3 OH235959 6.848 10.188 9.490 0.2783 -0.0840 -0.1009 24817TIP3 H135960 6.894 10.146 9.562 -0.6867 0.3275 0.7834 24817TIP3 H235961 6.761 10.207 9.525 -0.0613 0.5394 -1.2290 24818TIP3 OH235962 9.315 4.137 9.375 -0.2970 0.6786 -0.0138 24818TIP3 H135963 9.396 4.110 9.332 -1.7174 -1.0427 -1.7915 24818TIP3 H235964 9.304 4.073 9.446 -1.2893 -0.7234 -1.3434 24819TIP3 OH235965 8.835 1.620 8.937 0.0861 0.7402 0.4104 24819TIP3 H135966 8.821 1.526 8.936 2.7878 0.2636 -0.1650 24819TIP3 H235967 8.816 1.647 9.027 1.5146 -0.7944 1.2246 24820TIP3 OH235968 2.388 8.406 8.420 -0.0369 -0.0175 -0.2148 24820TIP3 H135969 2.452 8.474 8.439 0.9000 -0.8905 -0.1510 24820TIP3 H235970 2.314 8.453 8.382 0.1772 1.1445 0.7234 24821TIP3 OH235971 1.625 1.317 0.137 -0.0073 0.9208 0.4910 24821TIP3 H135972 1.709 1.295 0.098 0.0398 -1.0188 1.5527 24821TIP3 H235973 1.636 1.295 0.230 -1.3787 1.5521 0.8205 24822TIP3 OH235974 4.777 2.932 1.367 -0.4327 0.5216 0.1212 24822TIP3 H135975 4.797 2.851 1.322 -2.1096 0.3637 -0.4152 24822TIP3 H235976 4.811 3.001 1.310 0.0731 0.2291 0.0714 24823TIP3 OH235977 5.021 8.995 2.088 0.2234 -0.2540 0.1971 24823TIP3 H135978 5.092 9.007 2.025 0.1333 1.2585 0.3358 24823TIP3 H235979 4.950 9.051 2.054 -1.2489 -2.3707 -0.3989 24824TIP3 OH235980 3.654 1.937 10.953 0.0580 -0.4807 0.1055 24824TIP3 H135981 3.644 2.031 10.967 -0.3112 -0.3060 -1.1573 24824TIP3 H235982 3.651 1.899 11.041 0.4633 0.6992 0.6552 24825TIP3 OH235983 9.422 3.638 1.486 -0.4997 -0.2531 0.4761 24825TIP3 H135984 9.373 3.693 1.425 0.6194 0.1807 -0.0476 24825TIP3 H235985 9.451 3.563 1.433 0.6341 0.2181 0.4065 24826TIP3 OH235986 10.478 1.685 8.480 0.4419 0.1799 -0.0301 24826TIP3 H135987 10.564 1.684 8.438 0.8044 -0.9986 0.7136 24826TIP3 H235988 10.419 1.719 8.412 0.6840 -3.3002 -2.2128 24827TIP3 OH235989 4.872 10.432 7.850 -0.5171 0.0282 -0.3942 24827TIP3 H135990 4.875 10.490 7.774 0.9725 0.5662 0.0347 24827TIP3 H235991 4.915 10.482 7.920 -1.8389 -0.4631 0.8060 24828TIP3 OH235992 5.575 1.176 10.813 -0.2779 -0.1940 0.4794 24828TIP3 H135993 5.551 1.253 10.761 2.9328 0.5253 -0.1206 24828TIP3 H235994 5.617 1.212 10.891 -0.6854 -1.3360 1.2425 24829TIP3 OH235995 2.007 2.603 1.454 -0.0084 0.0335 0.0139 24829TIP3 H135996 2.079 2.541 1.460 -0.0482 0.0025 0.1846 24829TIP3 H235997 2.033 2.676 1.510 -0.8765 -0.7487 1.5077 24830TIP3 OH235998 10.261 7.044 0.460 0.0750 -0.8935 0.4284 24830TIP3 H135999 10.232 7.095 0.536 -0.1906 -1.0477 0.4315 24830TIP3 H236000 10.247 6.953 0.485 0.4015 -0.9653 0.3613 24831TIP3 OH236001 3.987 0.485 2.214 0.3677 0.4356 -0.1908 24831TIP3 H136002 3.944 0.405 2.185 2.2109 0.2436 -2.7305 24831TIP3 H236003 3.964 0.493 2.306 -1.4714 -1.9316 -0.3561 24832TIP3 OH236004 1.890 10.463 3.537 0.3007 -0.0322 -0.2075 24832TIP3 H136005 1.910 10.547 3.495 1.8962 -0.7731 -1.0015 24832TIP3 H236006 1.916 10.476 3.629 2.8697 -0.3413 -0.8036 24833TIP3 OH236007 8.589 9.701 1.446 -0.0330 -0.2348 0.0810 24833TIP3 H136008 8.540 9.727 1.524 -0.6754 -2.0692 0.3404 24833TIP3 H236009 8.534 9.634 1.404 0.9903 -0.3642 -1.1276 24834TIP3 OH236010 6.451 7.875 0.967 -0.2268 -0.0636 0.1123 24834TIP3 H136011 6.368 7.896 1.010 -0.1860 -1.3757 0.8773 24834TIP3 H236012 6.489 7.960 0.945 -0.7402 0.6106 1.7317 24835TIP3 OH236013 10.710 6.209 1.001 -0.0338 0.0537 0.5300 24835TIP3 H136014 10.787 6.252 0.965 -0.0375 1.1677 1.7889 24835TIP3 H236015 10.746 6.134 1.050 0.1342 -0.2019 0.0200 24836TIP3 OH236016 4.127 10.551 0.594 -0.2656 0.1556 -0.3176 24836TIP3 H136017 4.219 10.562 0.621 -0.7611 1.3531 1.0041 24836TIP3 H236018 4.124 10.588 0.506 0.1078 2.2613 0.4734 24837TIP3 OH236019 3.011 7.358 10.935 0.2847 0.2858 -0.0381 24837TIP3 H136020 2.922 7.329 10.951 0.4820 -0.2556 0.0798 24837TIP3 H236021 3.030 7.418 11.007 0.1340 0.1404 0.1225 24838TIP3 OH236022 2.295 9.134 8.738 -0.0057 0.0515 -0.8289 24838TIP3 H136023 2.221 9.174 8.693 0.3186 2.7056 0.7862 24838TIP3 H236024 2.260 9.108 8.823 1.1118 2.7708 0.5849 24839TIP3 OH236025 10.383 2.714 0.512 -0.4064 0.2796 -0.3800 24839TIP3 H136026 10.343 2.799 0.528 -0.6979 0.3197 -1.2691 24839TIP3 H236027 10.312 2.651 0.527 -0.6707 0.3152 -1.4266 24840TIP3 OH236028 0.925 6.455 2.405 -0.1938 0.3923 0.1947 24840TIP3 H136029 0.889 6.372 2.373 1.0166 0.4356 -1.3756 24840TIP3 H236030 0.890 6.521 2.345 -1.1893 1.0691 1.4635 24841TIP3 OH236031 1.711 1.928 9.691 0.1582 -0.0018 -0.1748 24841TIP3 H136032 1.785 1.869 9.675 -0.7567 -1.0544 -0.6366 24841TIP3 H236033 1.752 2.012 9.711 1.5554 0.8042 -5.1209 24842TIP3 OH236034 11.773 0.307 10.406 -0.3973 -0.5079 -0.4304 24842TIP3 H136035 11.689 0.279 10.370 -0.4116 -2.0311 0.6874 24842TIP3 H236036 11.782 0.257 10.487 0.3367 1.6516 0.9042 24843TIP3 OH236037 0.919 0.032 7.746 0.9017 -0.5640 0.2256 24843TIP3 H136038 0.836 0.073 7.721 0.3908 -0.8286 1.3835 24843TIP3 H236039 0.946 12.149 7.669 1.2227 1.3904 -1.0085 24844TIP3 OH236040 10.467 0.290 10.143 0.5330 0.9611 -0.0245 24844TIP3 H136041 10.550 0.242 10.151 -0.1339 -0.6509 -1.9930 24844TIP3 H236042 10.422 0.273 10.226 -0.2870 -3.2052 -1.1031 24845TIP3 OH236043 0.255 11.997 7.545 0.2899 0.5138 0.2082 24845TIP3 H136044 0.300 12.074 7.512 -2.0618 2.2587 0.7760 24845TIP3 H236045 0.198 11.970 7.473 -0.5904 0.7566 0.7971 24846TIP3 OH236046 1.479 1.383 2.674 -0.1143 0.2414 -0.3963 24846TIP3 H136047 1.549 1.326 2.642 0.8410 1.5984 -0.8437 24846TIP3 H236048 1.485 1.378 2.769 0.1770 -0.1490 -0.4333 24847TIP3 OH236049 2.706 5.659 2.723 0.0876 -0.1126 0.1955 24847TIP3 H136050 2.793 5.670 2.760 0.5790 0.0781 -0.9746 24847TIP3 H236051 2.649 5.709 2.781 1.3490 3.3929 -1.3168 24848TIP3 OH236052 0.351 8.078 10.919 -0.2419 0.4757 0.5232 24848TIP3 H136053 0.433 8.045 10.954 0.0598 1.5042 0.8336 24848TIP3 H236054 0.291 8.003 10.921 0.6014 -0.2078 0.5546 24849TIP3 OH236055 1.148 1.642 10.613 0.3785 -0.3235 0.1703 24849TIP3 H136056 1.209 1.685 10.673 -0.2336 -0.0803 0.6252 24849TIP3 H236057 1.134 1.556 10.652 1.6761 -1.0152 -0.7897 24850TIP3 OH236058 4.844 4.601 7.772 -0.1921 0.4199 -0.2900 24850TIP3 H136059 4.884 4.515 7.778 0.4872 0.7603 0.2020 24850TIP3 H236060 4.918 4.662 7.767 -0.6460 0.8792 -2.3594 24851TIP3 OH236061 9.046 5.167 1.099 0.1193 -0.1705 -0.6671 24851TIP3 H136062 9.129 5.147 1.143 0.7536 1.2875 -1.1370 24851TIP3 H236063 9.049 5.262 1.084 -2.7654 0.4618 1.6588 24852TIP3 OH236064 9.214 1.036 0.061 0.3599 0.3677 0.7937 24852TIP3 H136065 9.159 1.112 0.081 1.1327 1.0182 0.5036 24852TIP3 H236066 9.194 0.973 0.131 -0.9155 0.4880 0.5591 24853TIP3 OH236067 8.513 8.653 9.983 -0.2257 0.6499 -0.2489 24853TIP3 H136068 8.577 8.593 9.946 -1.0813 -0.9713 0.7896 24853TIP3 H236069 8.559 8.694 10.057 0.0685 0.5917 -0.3980 24854TIP3 OH236070 10.871 5.858 8.174 0.1518 0.3470 0.0718 24854TIP3 H136071 10.776 5.859 8.160 0.0066 1.1860 0.9996 24854TIP3 H236072 10.906 5.811 8.098 -1.0242 -0.1969 -0.1556 24855TIP3 OH236073 0.903 2.986 2.155 -0.3866 -0.6277 0.5511 24855TIP3 H136074 0.964 3.059 2.168 0.9531 -1.4901 -0.7098 24855TIP3 H236075 0.948 2.926 2.096 -2.8747 -0.7939 -1.3438 24856TIP3 OH236076 2.877 10.696 1.464 -0.0347 -0.0078 -0.0338 24856TIP3 H136077 2.931 10.652 1.529 -0.1730 0.9554 0.7589 24856TIP3 H236078 2.805 10.733 1.515 -2.0818 -2.1313 -1.1598 24857TIP3 OH236079 1.370 10.944 7.069 0.0906 -0.5162 0.4930 24857TIP3 H136080 1.309 10.967 6.999 -1.3391 -0.5821 1.6662 24857TIP3 H236081 1.316 10.897 7.133 1.8875 -2.8415 0.4287 24858TIP3 OH236082 4.177 11.472 2.956 0.3116 -0.2130 0.3732 24858TIP3 H136083 4.130 11.401 2.911 -1.4060 1.5776 -0.7836 24858TIP3 H236084 4.111 11.513 3.012 0.4083 2.2773 -1.1795 24859TIP3 OH236085 3.297 1.243 10.330 -0.5497 0.1411 -0.4965 24859TIP3 H136086 3.207 1.236 10.364 -0.3626 -0.1588 -0.0480 24859TIP3 H236087 3.290 1.216 10.239 -1.3781 2.6651 -1.2484 24860TIP3 OH236088 7.092 2.471 10.406 0.0085 -0.1472 -0.4277 24860TIP3 H136089 7.076 2.382 10.373 -0.1687 -0.1290 -0.3904 24860TIP3 H236090 7.022 2.524 10.368 -1.2888 -0.4522 1.3664 24861TIP3 OH236091 11.932 11.951 1.492 -0.0275 -0.2631 0.7476 24861TIP3 H136092 11.849 11.996 1.509 0.2754 1.0536 -0.9694 24861TIP3 H236093 11.996 11.998 1.545 0.1359 0.8580 -0.3844 24862TIP3 OH236094 7.126 9.360 0.636 0.0317 -0.0216 0.5234 24862TIP3 H136095 7.103 9.384 0.546 3.1168 0.4429 -0.2532 24862TIP3 H236096 7.189 9.427 0.663 0.2136 -0.9394 2.5728 24863TIP3 OH236097 11.649 5.057 9.946 0.7210 -0.1629 -0.3380 24863TIP3 H136098 11.628 4.969 9.976 0.2556 0.2096 0.4920 24863TIP3 H236099 11.729 5.080 9.994 0.5521 0.0498 -0.1514 24864TIP3 OH236100 11.938 7.377 2.193 0.1512 -0.2275 0.2831 24864TIP3 H136101 11.907 7.439 2.127 0.8010 1.2369 1.3026 24864TIP3 H236102 11.997 7.319 2.145 3.5193 3.0125 0.0612 24865TIP3 OH236103 0.090 9.185 7.527 -0.1001 -0.1706 0.3509 24865TIP3 H136104 0.030 9.111 7.520 -0.0309 -0.1772 -0.2131 24865TIP3 H236105 0.099 9.218 7.437 0.9628 -0.3541 0.3741 24866TIP3 OH236106 3.512 10.451 0.301 -0.3943 -0.5322 0.1344 24866TIP3 H136107 3.549 10.477 0.216 1.0819 -1.6761 0.3849 24866TIP3 H236108 3.431 10.405 0.279 -0.2121 -0.5044 -0.6306 24867TIP3 OH236109 9.615 9.078 1.480 -0.4857 0.5142 0.3308 24867TIP3 H136110 9.637 9.015 1.411 -1.2028 0.0011 0.5541 24867TIP3 H236111 9.542 9.128 1.443 -1.5643 -0.4478 1.0829 24868TIP3 OH236112 0.259 5.796 8.733 0.0747 -0.3884 -0.1145 24868TIP3 H136113 0.330 5.741 8.702 0.0037 -0.0676 -0.8676 24868TIP3 H236114 0.185 5.736 8.744 0.3597 -0.6614 0.3306 24869TIP3 OH236115 11.662 7.239 3.781 0.2550 0.0949 0.1814 24869TIP3 H136116 11.606 7.278 3.714 -0.0596 -0.5553 0.0567 24869TIP3 H236117 11.709 7.313 3.819 -1.5492 0.8326 1.1272 24870TIP3 OH236118 9.891 0.048 3.408 0.2017 0.0813 0.0390 24870TIP3 H136119 9.875 0.052 3.502 -1.7153 -2.4024 -0.0734 24870TIP3 H236120 9.891 0.140 3.380 -0.7171 0.8210 2.2397 24871TIP3 OH236121 5.527 2.113 4.101 0.0274 0.3259 0.0141 24871TIP3 H136122 5.481 2.179 4.154 2.7164 0.3082 2.6566 24871TIP3 H236123 5.575 2.165 4.036 1.3480 0.9566 1.4419 24872TIP3 OH236124 5.619 4.243 3.533 0.3254 -0.7066 -0.3315 24872TIP3 H136125 5.688 4.289 3.581 -0.5595 2.4094 -1.7926 24872TIP3 H236126 5.541 4.296 3.546 -1.1620 -2.6255 -0.9944 24873TIP3 OH236127 9.552 6.367 7.556 0.0033 -0.3325 -0.4123 24873TIP3 H136128 9.633 6.378 7.607 -1.1084 1.7400 1.0594 24873TIP3 H236129 9.582 6.348 7.467 2.2262 2.4413 -0.3920 24874TIP3 OH236130 10.933 11.533 1.452 -0.1890 -0.0499 -0.0463 24874TIP3 H136131 10.925 11.549 1.358 0.5638 -0.7124 -0.2346 24874TIP3 H236132 11.027 11.523 1.466 -0.2683 0.3177 0.8319 24875TIP3 OH236133 0.911 9.749 10.647 -0.7157 0.8808 0.0087 24875TIP3 H136134 0.848 9.783 10.710 -0.7949 0.2811 0.2583 24875TIP3 H236135 0.870 9.670 10.612 -0.1906 0.5919 0.0283 24876TIP3 OH236136 9.097 10.648 1.508 0.5022 -0.1448 0.0026 24876TIP3 H136137 9.054 10.564 1.491 -1.9602 1.2063 -1.0137 24876TIP3 H236138 9.056 10.709 1.446 1.0114 2.1656 1.8054 24877TIP3 OH236139 8.791 0.166 0.890 0.1425 -0.4566 -0.3299 24877TIP3 H136140 8.789 0.219 0.810 -0.8681 0.3529 0.2103 24877TIP3 H236141 8.796 0.230 0.961 0.2081 -1.1369 0.2868 24878TIP3 OH236142 10.778 2.519 10.959 0.1946 -0.4040 0.0546 24878TIP3 H136143 10.750 2.443 11.010 1.9199 -0.8321 0.4171 24878TIP3 H236144 10.870 2.531 10.981 0.0802 1.5585 -0.3081 24879TIP3 OH236145 2.884 1.104 10.150 0.8580 0.2708 -0.0340 24879TIP3 H136146 2.877 1.096 10.055 -0.8716 0.1035 0.0812 24879TIP3 H236147 2.813 1.163 10.175 -0.3760 -1.6902 1.3743 24880TIP3 OH236148 0.534 10.886 8.027 -0.2719 0.1173 0.0906 24880TIP3 H136149 0.574 10.902 8.112 -0.8693 0.0501 0.3875 24880TIP3 H236150 0.457 10.943 8.024 0.7705 1.5508 -1.1787 24881TIP3 OH236151 11.541 6.917 2.536 0.1769 0.6627 0.0135 24881TIP3 H136152 11.554 7.000 2.582 0.6847 0.6054 -0.0195 24881TIP3 H236153 11.454 6.889 2.562 -0.1550 1.3970 -0.2743 24882TIP3 OH236154 2.696 3.832 10.427 -0.0847 -0.3004 -0.3900 24882TIP3 H136155 2.672 3.925 10.426 0.5224 -0.1293 -2.0604 24882TIP3 H236156 2.620 3.787 10.391 -0.8424 -0.6050 1.5192 24883TIP3 OH236157 2.283 3.520 0.637 -0.3073 0.2303 0.3392 24883TIP3 H136158 2.221 3.469 0.585 0.6012 0.8147 -1.4397 24883TIP3 H236159 2.231 3.562 0.704 -1.4797 -0.9492 0.2013 24884TIP3 OH236160 1.154 5.376 10.192 -0.5380 0.1848 0.2056 24884TIP3 H136161 1.234 5.353 10.145 -0.7194 -0.8292 0.3538 24884TIP3 H236162 1.086 5.375 10.125 -0.5522 0.2676 0.2189 24885TIP3 OH236163 3.214 9.574 10.200 -0.5655 -0.5309 0.3773 24885TIP3 H136164 3.245 9.586 10.290 1.8581 -1.1887 -0.3069 24885TIP3 H236165 3.186 9.661 10.173 1.5673 0.3491 0.8005 24886TIP3 OH236166 11.155 2.407 8.338 0.0180 0.4529 -0.7281 24886TIP3 H136167 11.183 2.335 8.394 0.3415 0.0414 -1.3937 24886TIP3 H236168 11.067 2.429 8.368 0.2750 0.4009 0.0779 24887TIP3 OH236169 1.304 7.778 0.523 0.3765 0.9467 0.3000 24887TIP3 H136170 1.392 7.798 0.490 0.4706 0.3030 0.1502 24887TIP3 H236171 1.316 7.708 0.586 -0.1761 -0.2588 -0.8628 24888TIP3 OH236172 0.011 7.844 7.674 0.6998 -0.0514 0.3416 24888TIP3 H136173 0.029 7.752 7.654 2.6447 0.4195 -0.2386 24888TIP3 H236174 0.046 7.893 7.600 -3.5591 1.0705 -1.2583 24889TIP3 OH236175 3.634 7.528 10.417 0.0350 0.1598 0.3063 24889TIP3 H136176 3.591 7.545 10.333 -0.3361 0.0301 0.4657 24889TIP3 H236177 3.677 7.611 10.439 0.1980 0.1696 -0.0474 24890TIP3 OH236178 4.378 7.340 2.047 0.0445 0.4155 0.6607 24890TIP3 H136179 4.352 7.269 2.106 -4.0567 0.0065 -1.2719 24890TIP3 H236180 4.324 7.415 2.075 1.0619 1.4406 -0.0463 24891TIP3 OH236181 4.381 8.138 7.716 -0.2620 -0.4186 0.5270 24891TIP3 H136182 4.455 8.080 7.699 -0.4818 -0.8523 1.0280 24891TIP3 H236183 4.365 8.129 7.810 -0.7460 -0.0884 0.4751 24892TIP3 OH236184 0.562 9.035 0.945 -0.1646 -0.1412 0.0970 24892TIP3 H136185 0.567 9.072 0.856 -3.6548 1.4369 0.3853 24892TIP3 H236186 0.468 9.024 0.960 0.4116 -1.7687 3.0895 24893TIP3 OH236187 10.038 3.045 3.811 0.0799 0.5004 0.6224 24893TIP3 H136188 9.987 3.046 3.892 -1.0057 -0.1681 -0.0192 24893TIP3 H236189 9.972 3.043 3.741 0.9414 -1.5954 -0.2229 24894TIP3 OH236190 6.451 10.476 10.294 -0.4881 -0.3938 0.2696 24894TIP3 H136191 6.433 10.383 10.310 -0.1671 -0.3390 1.0156 24894TIP3 H236192 6.366 10.518 10.302 -0.6769 -0.6544 -0.3301 24895TIP3 OH236193 2.494 11.471 3.242 -0.2611 0.5349 -0.4180 24895TIP3 H136194 2.549 11.467 3.320 -2.6719 -1.0610 1.3078 24895TIP3 H236195 2.554 11.447 3.170 1.7803 1.1153 0.9972 24896TIP3 OH236196 3.155 0.826 1.273 -0.5907 0.4722 0.2557 24896TIP3 H136197 3.201 0.907 1.250 0.0046 0.1993 0.4700 24896TIP3 H236198 3.119 0.795 1.190 1.4954 -0.4737 -0.3496 24897TIP3 OH236199 1.706 10.160 9.879 -0.4122 0.2692 0.1090 24897TIP3 H136200 1.673 10.187 9.793 -1.9392 3.1130 1.4289 24897TIP3 H236201 1.632 10.113 9.919 -0.2507 0.2705 0.4134 24898TIP3 OH236202 11.306 5.331 9.441 -0.4861 0.1629 0.0640 24898TIP3 H136203 11.393 5.305 9.471 -0.5959 1.4525 1.6482 24898TIP3 H236204 11.266 5.249 9.410 0.8603 -0.6566 0.4103 24899TIP3 OH236205 4.842 10.148 7.951 0.2090 0.7421 0.2390 24899TIP3 H136206 4.832 10.071 7.895 0.3573 0.2542 0.8602 24899TIP3 H236207 4.887 10.213 7.897 2.0148 -0.3522 0.3486 24900TIP3 OH236208 4.068 0.290 0.475 -0.0756 -0.8981 -0.4518 24900TIP3 H136209 3.974 0.282 0.485 0.1877 -1.4539 2.0662 24900TIP3 H236210 4.100 0.317 0.561 1.9321 0.9767 -1.6710 24901TIP3 OH236211 4.969 3.404 0.629 -0.6378 -0.2063 0.2792 24901TIP3 H136212 4.972 3.360 0.544 -1.9664 1.1029 -0.4965 24901TIP3 H236213 5.032 3.357 0.683 -0.6758 -1.8726 -1.0474 24902TIP3 OH236214 0.164 4.366 8.224 0.0053 -0.7968 -0.0033 24902TIP3 H136215 0.121 4.409 8.150 -0.1278 -2.7083 -1.0862 24902TIP3 H236216 0.199 4.285 8.188 0.8696 -1.2758 1.8100 24903TIP3 OH236217 0.064 11.751 8.661 -0.1980 0.1750 0.0372 24903TIP3 H136218 12.164 11.817 8.645 -1.1063 -0.7548 -0.0633 24903TIP3 H236219 0.131 11.796 8.712 -0.0320 1.6112 -1.3761 24904TIP3 OH236220 8.460 4.717 11.047 0.0215 -0.1953 0.3581 24904TIP3 H136221 8.394 4.649 11.035 0.6445 -0.8419 0.4859 24904TIP3 H236222 8.532 4.672 0.024 1.0077 0.2014 -0.7893 24905TIP3 OH236223 9.781 2.482 9.410 0.4012 0.2212 0.0839 24905TIP3 H136224 9.841 2.408 9.417 -0.5388 -0.4779 0.9180 24905TIP3 H236225 9.799 2.535 9.488 -0.3970 -0.2555 0.6034 24906TIP3 OH236226 3.013 6.146 9.955 0.5877 0.1199 -0.1800 24906TIP3 H136227 3.083 6.085 9.979 0.6704 0.6014 0.8607 24906TIP3 H236228 2.935 6.111 9.998 0.0763 -0.6113 -1.6244 24907TIP3 OH236229 2.962 6.319 10.922 -0.0764 0.3020 0.0035 24907TIP3 H136230 3.053 6.327 10.892 -0.0198 1.8447 0.4928 24907TIP3 H236231 2.969 6.288 11.013 -0.0706 -0.0018 -0.0978 24908TIP3 OH236232 2.856 11.965 10.010 -0.1105 0.3654 -0.1192 24908TIP3 H136233 2.761 11.978 10.002 -0.2591 -0.0940 0.7986 24908TIP3 H236234 2.868 11.872 9.990 0.2860 0.6393 -1.2512 24909TIP3 OH236235 11.391 4.036 1.965 0.0390 0.0438 -0.1871 24909TIP3 H136236 11.307 4.067 2.000 -0.0607 1.7403 -1.8068 24909TIP3 H236237 11.439 4.006 2.042 -1.4846 0.3935 0.9558 24910TIP3 OH236238 9.823 6.594 2.620 0.4489 -0.1192 0.0805 24910TIP3 H136239 9.800 6.686 2.632 1.1668 0.4407 -2.4340 24910TIP3 H236240 9.742 6.547 2.641 -1.1522 1.3750 -2.2270 24911TIP3 OH236241 7.737 7.490 10.158 -0.0001 0.4570 0.3308 24911TIP3 H136242 7.682 7.448 10.224 -3.2618 1.7354 -1.3771 24911TIP3 H236243 7.679 7.502 10.083 1.9341 4.1231 -0.7771 24912TIP3 OH236244 6.326 7.244 2.335 0.0181 -0.1611 0.3083 24912TIP3 H136245 6.339 7.337 2.351 0.1596 0.1095 -1.2101 24912TIP3 H236246 6.414 7.207 2.335 0.1517 0.0886 -1.0757 24913TIP3 OH236247 1.014 4.784 10.525 -0.0573 -0.3058 -0.4364 24913TIP3 H136248 1.071 4.745 10.460 1.2027 -0.6016 0.7926 24913TIP3 H236249 0.926 4.771 10.491 0.4247 -2.5927 -0.9443 24914TIP3 OH236250 1.987 11.945 10.228 0.7015 -0.3656 0.3725 24914TIP3 H136251 1.992 11.936 10.133 -0.5975 0.3524 0.2058 24914TIP3 H236252 2.035 11.870 10.262 -0.2673 -1.6058 -0.8648 24915TIP3 OH236253 8.074 7.214 1.531 -0.2422 0.1777 -1.2356 24915TIP3 H136254 7.983 7.216 1.500 -0.4687 1.5793 -0.5640 24915TIP3 H236255 8.089 7.122 1.555 -2.2084 0.2591 0.6382 24916TIP3 OH236256 0.757 7.129 3.663 0.2521 0.1700 0.4289 24916TIP3 H136257 0.806 7.095 3.588 0.4940 0.5826 0.3953 24916TIP3 H236258 0.752 7.055 3.724 -0.6734 -0.4278 -0.3465 24917TIP3 OH236259 9.630 0.428 7.807 -0.8859 0.4047 0.0182 24917TIP3 H136260 9.570 0.356 7.786 -0.5458 -0.0066 0.4099 24917TIP3 H236261 9.610 0.496 7.744 -2.1497 0.4968 0.4900 24918TIP3 OH236262 4.435 9.990 1.302 -0.3143 0.3486 0.1494 24918TIP3 H136263 4.385 10.041 1.365 0.9225 -0.0346 1.5019 24918TIP3 H236264 4.397 10.012 1.217 -2.4774 0.3608 1.0691 24919TIP3 OH236265 10.514 2.558 9.829 0.5794 -0.1837 0.1802 24919TIP3 H136266 10.547 2.474 9.858 3.6651 0.9870 0.3827 24919TIP3 H236267 10.504 2.609 9.909 1.3021 0.4588 -0.1234 24920TIP3 OH236268 1.224 10.952 2.303 0.2176 0.3269 -0.5682 24920TIP3 H136269 1.174 10.995 2.372 -0.3577 -0.5024 -0.4553 24920TIP3 H236270 1.289 11.017 2.276 0.1345 0.8331 0.4164 24921TIP3 OH236271 1.546 7.683 9.930 0.3124 -0.6228 -0.4718 24921TIP3 H136272 1.632 7.690 9.972 0.5795 1.5622 -1.2266 24921TIP3 H236273 1.503 7.609 9.974 1.6659 -0.2572 1.6092 24922TIP3 OH236274 0.491 6.429 2.978 0.4371 -0.1773 0.3291 24922TIP3 H136275 0.463 6.389 2.896 -0.1497 0.6075 0.1347 24922TIP3 H236276 0.581 6.400 2.990 0.2532 -0.9764 -0.1582 24923TIP3 OH236277 11.346 7.568 9.861 -0.1906 0.2252 -0.5307 24923TIP3 H136278 11.426 7.518 9.844 -0.2039 0.1429 -0.3566 24923TIP3 H236279 11.332 7.557 9.955 -1.1201 -0.8314 -0.7701 24924TIP3 OH236280 10.504 8.761 0.372 -0.3631 0.1149 -0.6432 24924TIP3 H136281 10.519 8.776 0.465 -0.6498 -1.2038 -0.3630 24924TIP3 H236282 10.486 8.848 0.336 -1.8505 0.4764 0.8407 24925TIP3 OH236283 11.900 5.760 2.923 0.0646 -0.4742 -0.4725 24925TIP3 H136284 11.842 5.782 2.851 1.0965 1.6827 -0.7303 24925TIP3 H236285 11.961 5.834 2.928 0.2801 -0.7316 2.3449 24926TIP3 OH236286 9.661 11.132 1.544 0.0854 -0.2092 -0.1934 24926TIP3 H136287 9.725 11.075 1.502 0.4848 -0.3609 0.6109 24926TIP3 H236288 9.671 11.115 1.637 -2.1740 -1.3999 -0.0832 24927TIP3 OH236289 8.624 8.245 8.292 0.6044 -0.1725 0.0612 24927TIP3 H136290 8.567 8.322 8.282 1.1853 0.3258 0.5175 24927TIP3 H236291 8.615 8.222 8.384 0.5172 -0.5901 -0.0529 24928TIP3 OH236292 2.709 4.019 9.489 0.2571 0.3711 0.4365 24928TIP3 H136293 2.804 4.008 9.500 0.2680 -1.4014 -0.9463 24928TIP3 H236294 2.673 3.931 9.497 -1.5145 1.1940 2.4396 24929TIP3 OH236295 11.492 8.467 0.012 -0.2971 0.1073 0.3968 24929TIP3 H136296 11.418 8.409 0.033 0.0220 0.3703 2.4515 24929TIP3 H236297 11.451 8.552 11.063 -0.5637 -0.0770 0.0964 24930TIP3 OH236298 0.058 3.081 3.099 -0.2027 0.5528 -0.1077 24930TIP3 H136299 0.052 3.176 3.089 2.0737 0.7863 0.1868 24930TIP3 H236300 0.087 3.069 3.190 -0.9182 -0.4447 -0.0091 24931TIP3 OH236301 7.026 1.989 9.360 -0.1472 -0.0427 0.4457 24931TIP3 H136302 6.966 1.931 9.408 -1.1306 0.6148 0.0282 24931TIP3 H236303 7.031 1.951 9.272 -1.4552 0.9352 -0.0836 24932TIP3 OH236304 9.519 0.454 10.311 -0.3143 -0.5419 0.5047 24932TIP3 H136305 9.436 0.472 10.267 -0.5576 1.2262 1.6212 24932TIP3 H236306 9.496 0.394 10.382 -0.2160 -1.9128 -0.5764 24933TIP3 OH236307 5.868 2.758 0.121 0.6691 0.4635 0.0816 24933TIP3 H136308 5.943 2.813 0.142 0.0249 1.1644 0.6134 24933TIP3 H236309 5.866 2.692 0.191 0.2516 1.0136 0.5997 24934TIP3 OH236310 0.173 6.278 0.238 0.1527 0.1086 0.1827 24934TIP3 H136311 0.081 6.287 0.266 -0.0471 -0.7838 -0.1533 24934TIP3 H236312 0.224 6.289 0.318 -0.3118 -0.5482 0.5726 24935TIP3 OH236313 4.896 11.444 10.338 0.2246 0.5362 0.3783 24935TIP3 H136314 4.903 11.424 10.245 1.0198 -1.0332 0.7307 24935TIP3 H236315 4.858 11.365 10.377 2.7630 -0.1008 1.7804 24936TIP3 OH236316 9.753 3.350 7.839 -0.0094 -0.0822 -0.1391 24936TIP3 H136317 9.695 3.353 7.763 0.8235 -1.4486 -0.8574 24936TIP3 H236318 9.710 3.290 7.900 0.2832 -0.5304 -0.3692 24937TIP3 OH236319 11.704 0.971 8.093 0.1892 -0.0282 -0.1604 24937TIP3 H136320 11.789 1.014 8.105 -0.6683 1.6232 0.2096 24937TIP3 H236321 11.671 1.006 8.011 -0.5559 0.0954 0.1827 24938TIP3 OH236322 0.292 11.641 2.732 -0.4234 -0.2798 -0.6069 24938TIP3 H136323 0.350 11.710 2.701 -0.9752 0.4332 -0.1057 24938TIP3 H236324 0.216 11.645 2.674 -1.0057 0.3840 0.1624 24939TIP3 OH236325 5.210 0.190 3.536 -0.5049 0.1493 0.2848 24939TIP3 H136326 5.220 0.118 3.597 -0.5811 -1.0884 -1.1080 24939TIP3 H236327 5.278 0.176 3.470 -2.5941 -0.6269 -1.8557 24940TIP3 OH236328 2.701 2.259 3.130 0.6801 0.3095 -0.0082 24940TIP3 H136329 2.769 2.265 3.063 0.5463 -0.6353 -0.2505 24940TIP3 H236330 2.727 2.322 3.197 1.6845 0.1264 -0.2070 24941TIP3 OH236331 4.547 9.693 9.612 0.0968 0.3692 -0.1189 24941TIP3 H136332 4.478 9.678 9.676 0.7416 -0.3586 0.4168 24941TIP3 H236333 4.500 9.702 9.529 -0.6694 0.2774 0.2913 24942TIP3 OH236334 7.081 1.775 3.175 -0.2057 0.4699 0.2666 24942TIP3 H136335 7.160 1.724 3.159 -0.7710 -0.4040 0.2245 24942TIP3 H236336 7.077 1.836 3.101 0.2638 0.3283 0.1176 24943TIP3 OH236337 5.310 2.298 9.096 0.2018 0.2740 0.1502 24943TIP3 H136338 5.396 2.334 9.073 1.4099 -0.8169 2.6807 24943TIP3 H236339 5.307 2.213 9.053 0.4365 0.2464 0.1897 24944TIP3 OH236340 4.965 4.479 3.247 0.0436 -0.0902 0.6727 24944TIP3 H136341 4.912 4.530 3.308 0.2306 0.4279 0.4086 24944TIP3 H236342 4.997 4.406 3.299 -0.8223 -0.3390 0.8685 24945TIP3 OH236343 0.713 12.099 8.230 0.1432 0.4080 -0.2975 24945TIP3 H136344 0.692 0.024 8.231 -1.9046 0.1208 3.3416 24945TIP3 H236345 0.628 12.056 8.221 0.9530 -1.1166 -0.9743 24946TIP3 OH236346 9.960 6.578 10.172 0.0739 0.2081 0.2008 24946TIP3 H136347 10.036 6.521 10.164 -0.8990 -1.1198 0.1167 24946TIP3 H236348 9.905 6.536 10.238 -1.4665 0.1241 -1.0902 24947TIP3 OH236349 10.960 5.646 2.407 -0.9300 -0.5898 -0.3307 24947TIP3 H136350 11.009 5.569 2.434 0.0041 0.3999 0.9793 24947TIP3 H236351 10.964 5.646 2.312 2.0433 -0.3662 -0.3125 24948TIP3 OH236352 3.714 8.845 10.333 0.2936 -0.2928 -0.1664 24948TIP3 H136353 3.651 8.856 10.404 1.2768 -1.0214 0.8605 24948TIP3 H236354 3.663 8.856 10.253 -1.1527 -0.9521 0.6345 24949TIP3 OH236355 5.621 7.970 0.059 -0.4300 0.2775 0.0405 24949TIP3 H136356 5.699 7.987 0.006 -0.4619 -0.7188 -0.3461 24949TIP3 H236357 5.648 7.906 0.124 -0.4887 1.2266 1.0331 24950TIP3 OH236358 10.282 1.149 8.362 -0.3136 0.0555 0.1974 24950TIP3 H136359 10.198 1.154 8.314 1.0800 0.6610 -2.3922 24950TIP3 H236360 10.328 1.076 8.321 0.8854 0.4562 0.7954 24951TIP3 OH236361 10.469 1.533 1.853 0.2208 -0.0144 -0.1637 24951TIP3 H136362 10.544 1.592 1.846 0.1640 0.0790 0.0064 24951TIP3 H236363 10.495 1.456 1.802 0.8730 -0.4268 0.7701 24952TIP3 OH236364 1.342 2.260 6.979 -0.1912 -0.4712 0.4210 24952TIP3 H136365 1.249 2.281 6.971 -0.0635 0.6585 1.5704 24952TIP3 H236366 1.343 2.172 7.018 -0.8061 -0.0206 1.5022 24953TIP3 OH236367 6.890 1.095 9.799 0.1528 -0.4996 -0.2167 24953TIP3 H136368 6.943 1.171 9.823 0.8954 -1.8167 2.7188 24953TIP3 H236369 6.800 1.129 9.794 0.3810 0.5057 1.6396 24954TIP3 OH236370 6.721 8.185 1.865 0.2084 0.2623 0.0459 24954TIP3 H136371 6.790 8.120 1.852 1.0267 1.1138 -0.0608 24954TIP3 H236372 6.726 8.207 1.958 -1.2518 -1.0791 0.4768 24955TIP3 OH236373 11.929 0.390 9.929 -0.3652 -0.8403 0.3493 24955TIP3 H136374 11.887 0.444 9.995 1.1593 1.1016 -0.1612 24955TIP3 H236375 11.857 0.356 9.875 -1.3642 1.8296 -0.1289 24956TIP3 OH236376 9.135 8.763 8.913 0.7320 -0.1447 0.6260 24956TIP3 H136377 9.191 8.697 8.872 0.9397 0.3987 0.0037 24956TIP3 H236378 9.063 8.713 8.952 0.6587 -0.7138 -0.1949 24957TIP3 OH236379 10.671 7.569 2.363 0.4466 -0.1530 -0.3604 24957TIP3 H136380 10.723 7.514 2.304 0.4292 1.6543 -2.1459 24957TIP3 H236381 10.707 7.657 2.352 0.5936 0.2262 2.5768 24958TIP3 OH236382 5.269 2.788 4.303 -0.5729 -0.3760 0.1903 24958TIP3 H136383 5.299 2.756 4.389 -1.0459 -1.2912 0.0271 24958TIP3 H236384 5.337 2.759 4.243 -0.5792 -0.3258 0.1589 24959TIP3 OH236385 9.698 2.936 3.144 -0.7406 0.5972 -0.7046 24959TIP3 H136386 9.693 2.853 3.097 -0.2594 -0.7815 1.5103 24959TIP3 H236387 9.782 2.973 3.119 -1.5833 1.1822 -2.8327 24960TIP3 OH236388 0.663 0.034 6.553 -0.4839 0.1146 -0.2355 24960TIP3 H136389 0.650 0.073 6.640 0.9534 -0.1462 0.1267 24960TIP3 H236390 0.578 12.164 6.531 -1.0490 0.7481 0.7721 24961TIP3 OH236391 7.334 3.763 3.788 0.6651 0.0994 -0.0653 24961TIP3 H136392 7.359 3.855 3.795 0.4749 0.4606 -2.9342 24961TIP3 H236393 7.417 3.717 3.770 0.8135 -0.3768 1.7090 24962TIP3 OH236394 3.590 5.659 0.818 0.3188 -0.1721 -0.3089 24962TIP3 H136395 3.636 5.663 0.902 0.8952 0.0649 -0.6251 24962TIP3 H236396 3.514 5.716 0.829 -0.4963 -1.3997 0.5711 24963TIP3 OH236397 8.584 2.279 8.352 0.4693 -0.5401 0.0120 24963TIP3 H136398 8.541 2.297 8.268 -1.2367 -0.6444 0.8231 24963TIP3 H236399 8.676 2.300 8.337 -0.2175 1.9652 -1.1424 24964TIP3 OH236400 7.658 1.211 9.719 -0.8087 -0.5574 0.0011 24964TIP3 H136401 7.681 1.131 9.672 2.0565 0.1994 -0.0812 24964TIP3 H236402 7.611 1.265 9.655 0.4557 -0.7354 -1.1237 24965TIP3 OH236403 6.945 1.393 1.292 -0.1749 -0.1340 -0.2638 24965TIP3 H136404 6.905 1.332 1.230 0.6309 -1.0218 0.0608 24965TIP3 H236405 6.976 1.466 1.238 2.4041 -1.8459 -1.2621 24966TIP3 OH236406 1.380 7.347 7.652 -0.2208 0.0651 -0.0949 24966TIP3 H136407 1.404 7.439 7.665 -1.0370 0.2026 0.5253 24966TIP3 H236408 1.435 7.318 7.580 0.7690 0.7535 0.3679 24967TIP3 OH236409 2.448 3.484 1.217 -0.0402 -0.3086 0.3666 24967TIP3 H136410 2.359 3.454 1.239 0.8710 -1.4173 2.8436 24967TIP3 H236411 2.501 3.458 1.292 2.5460 -0.2751 -1.3505 24968TIP3 OH236412 1.081 7.578 1.356 -0.0183 -0.3946 -0.0651 24968TIP3 H136413 0.989 7.578 1.384 -0.3130 0.6026 -0.9648 24968TIP3 H236414 1.121 7.648 1.407 -0.5858 1.5159 -2.1018 24969TIP3 OH236415 4.261 1.688 2.880 -0.0920 -0.2921 -0.3249 24969TIP3 H136416 4.213 1.677 2.962 1.1165 -0.7698 0.3578 24969TIP3 H236417 4.304 1.773 2.888 0.0525 -0.3527 -0.4413 24970TIP3 OH236418 7.160 3.266 0.246 0.1972 -0.0551 -0.6346 24970TIP3 H136419 7.135 3.355 0.268 0.9134 0.1538 -0.6365 24970TIP3 H236420 7.166 3.265 0.151 -2.2849 -0.7945 -0.8743 24971TIP3 OH236421 3.375 10.212 3.206 0.4198 -0.8069 -0.6295 24971TIP3 H136422 3.416 10.234 3.290 -1.3201 1.1010 -0.1770 24971TIP3 H236423 3.327 10.292 3.182 -2.1978 -2.5331 -1.5439 24972TIP3 OH236424 1.896 11.616 8.242 -0.5019 -0.5086 0.4412 24972TIP3 H136425 1.914 11.602 8.149 -1.4526 -0.7464 0.2777 24972TIP3 H236426 1.973 11.581 8.287 -0.7267 -1.8948 -0.1944 24973TIP3 OH236427 0.507 5.090 9.059 -0.0262 -0.0675 0.2913 24973TIP3 H136428 0.581 5.142 9.027 0.1443 -0.2298 0.4194 24973TIP3 H236429 0.544 5.037 9.130 -0.1656 -0.4757 0.0609 24974TIP3 OH236430 2.387 9.724 9.395 -0.1440 0.1184 -0.4451 24974TIP3 H136431 2.382 9.813 9.360 -0.1728 -0.6762 -2.6346 24974TIP3 H236432 2.444 9.678 9.334 2.1506 -0.7423 2.1544 24975TIP3 OH236433 11.271 8.493 9.015 0.3525 -0.1503 -0.1527 24975TIP3 H136434 11.365 8.477 9.007 0.1499 -1.8245 0.3601 24975TIP3 H236435 11.243 8.436 9.087 -0.9514 0.8295 0.1619 24976TIP3 OH236436 6.418 4.633 2.850 0.2762 0.3604 1.0117 24976TIP3 H136437 6.452 4.722 2.837 -1.5404 0.7397 -1.9398 24976TIP3 H236438 6.488 4.576 2.818 1.0505 0.7259 1.9917 24977TIP3 OH236439 1.038 11.310 8.376 -0.0109 0.0109 0.0962 24977TIP3 H136440 1.109 11.247 8.364 -0.2226 -0.0637 -0.9096 24977TIP3 H236441 1.001 11.289 8.461 -0.5899 -1.7705 -0.5412 24978TIP3 OH236442 8.120 11.625 8.086 0.4492 0.3646 -0.7581 24978TIP3 H136443 8.048 11.565 8.106 0.7903 -0.7284 -2.5454 24978TIP3 H236444 8.190 11.569 8.053 1.2895 1.6140 -1.1776 24979TIP3 OH236445 7.139 10.856 10.826 1.1977 0.2643 0.0678 24979TIP3 H136446 7.223 10.812 10.831 0.9552 -0.2701 -0.5051 24979TIP3 H236447 7.088 10.818 10.897 1.7229 1.2346 1.0004 24980TIP3 OH236448 10.752 3.798 3.294 -0.7210 0.0236 -0.0917 24980TIP3 H136449 10.776 3.831 3.380 -1.7072 -0.9056 0.5679 24980TIP3 H236450 10.673 3.746 3.310 1.0168 -3.0919 -0.9790 24981TIP3 OH236451 8.884 11.923 2.522 0.5284 0.3722 0.3113 24981TIP3 H136452 8.795 11.937 2.556 0.5527 0.6509 0.2668 24981TIP3 H236453 8.940 11.976 2.578 0.5351 1.0705 -0.3282 24982TIP3 OH236454 7.062 11.504 10.098 -1.0082 -0.4496 -0.3589 24982TIP3 H136455 7.119 11.492 10.174 0.6387 -1.5662 -1.6921 24982TIP3 H236456 7.058 11.599 10.086 2.0491 -0.3322 -1.2184 24983TIP3 OH236457 3.363 3.003 2.992 0.4476 -0.2632 -0.0152 24983TIP3 H136458 3.284 3.024 3.041 0.5958 -0.9129 0.5143 24983TIP3 H236459 3.432 3.053 3.035 0.5795 -0.8422 0.4607 24984TIP3 OH236460 5.674 6.390 2.436 0.1444 0.5073 -0.2312 24984TIP3 H136461 5.723 6.315 2.404 -0.7591 -0.1622 -0.1034 24984TIP3 H236462 5.737 6.440 2.488 0.7492 -0.1860 -0.2776 24985TIP3 OH236463 3.622 9.903 1.355 -0.2027 -0.5199 -0.1813 24985TIP3 H136464 3.609 9.900 1.260 0.4915 -1.7234 -0.2547 24985TIP3 H236465 3.642 9.995 1.373 -0.8272 -0.1807 -1.1292 24986TIP3 OH236466 7.021 5.965 10.475 0.0291 0.5975 -0.4074 24986TIP3 H136467 6.955 5.920 10.423 -0.9481 -0.1410 1.3886 24986TIP3 H236468 7.098 5.970 10.418 -1.2581 0.6522 -2.2117 24987TIP3 OH236469 6.180 10.293 7.059 0.1672 0.2887 -0.0512 24987TIP3 H136470 6.120 10.359 7.024 0.3628 -0.2150 -1.4178 24987TIP3 H236471 6.242 10.343 7.113 0.1690 1.2037 -0.8737 24988TIP3 OH236472 4.098 4.496 5.203 0.6770 -0.1407 -0.0539 24988TIP3 H136473 4.074 4.547 5.280 0.7707 0.1896 -0.2389 24988TIP3 H236474 4.066 4.548 5.129 0.2613 -0.6290 -0.2265 24989TIP3 OH236475 10.900 10.565 9.408 0.3884 -0.5427 -0.0670 24989TIP3 H136476 10.925 10.512 9.483 -0.8811 0.3294 1.0079 24989TIP3 H236477 10.831 10.514 9.365 0.0957 -0.3788 0.2051 24990TIP3 OH236478 8.169 2.001 0.861 -0.3600 0.3835 -0.6832 24990TIP3 H136479 8.111 2.074 0.841 -0.0604 0.6377 -0.6306 24990TIP3 H236480 8.114 1.923 0.852 -0.7944 0.6426 -0.2917 24991TIP3 OH236481 9.116 4.671 1.709 0.6970 0.0631 -0.6716 24991TIP3 H136482 9.055 4.707 1.644 -0.1918 0.7389 0.4881 24991TIP3 H236483 9.192 4.729 1.706 0.9008 -0.2438 -1.4932 24992TIP3 OH236484 1.955 4.784 1.366 -0.1540 -0.6594 -0.2062 24992TIP3 H136485 1.879 4.838 1.346 -0.1986 -0.6116 0.0944 24992TIP3 H236486 1.989 4.757 1.280 -1.3323 -1.8460 -0.3219 24993TIP3 OH236487 10.274 7.363 1.754 0.0024 -0.0028 0.0391 24993TIP3 H136488 10.226 7.395 1.830 -1.0492 -1.3705 -0.0000 24993TIP3 H236489 10.322 7.440 1.721 0.1754 0.6993 1.8200 24994TIP3 OH236490 1.866 2.997 0.315 0.4681 0.3026 0.2870 24994TIP3 H136491 1.879 3.085 0.350 1.3160 0.1842 0.2957 24994TIP3 H236492 1.776 2.997 0.283 -0.6360 0.2080 3.0801 24995TIP3 OH236493 9.000 10.670 9.031 0.3151 0.3541 -0.3362 24995TIP3 H136494 8.977 10.745 9.086 0.6859 0.2360 -0.0212 24995TIP3 H236495 8.923 10.615 9.031 0.1965 0.5196 -0.2130 24996TIP3 OH236496 11.656 6.110 0.665 0.0017 0.3567 0.1588 24996TIP3 H136497 11.656 6.151 0.579 -0.0202 -0.2458 -0.1357 24996TIP3 H236498 11.645 6.016 0.647 -1.7408 0.3851 0.8901 24997TIP3 OH236499 9.734 7.616 2.662 0.9344 0.3946 0.0148 24997TIP3 H136500 9.781 7.537 2.690 -1.8775 -0.3738 3.1581 24997TIP3 H236501 9.756 7.682 2.727 -0.5376 0.6520 0.2891 24998TIP3 OH236502 1.543 11.688 1.282 -0.2826 -0.0496 -0.2396 24998TIP3 H136503 1.508 11.609 1.324 0.3192 -0.5844 -0.7052 24998TIP3 H236504 1.466 11.741 1.262 -0.6550 -0.2637 0.5799 24999TIP3 OH236505 10.002 3.456 7.932 -0.3033 -0.2408 -0.1216 24999TIP3 H136506 9.986 3.538 7.886 -0.8130 -0.1177 0.2802 24999TIP3 H236507 9.929 3.399 7.906 0.8795 -1.1401 -1.6946 25000TIP3 OH236508 11.796 1.230 3.254 0.1534 0.2448 0.0604 25000TIP3 H136509 11.840 1.197 3.332 0.1733 0.2779 0.0627 25000TIP3 H236510 11.728 1.164 3.235 0.5184 -0.0544 -0.2281 25001TIP3 OH236511 0.988 9.022 9.948 -0.0470 -0.6659 -0.1514 25001TIP3 H136512 1.035 9.081 9.889 -1.4954 1.1955 0.4569 25001TIP3 H236513 1.026 9.040 10.035 0.3384 -1.5619 -0.1182 25002TIP3 OH236514 3.625 0.222 2.607 0.2205 -0.0825 0.3013 25002TIP3 H136515 3.662 0.290 2.663 -0.7607 0.5765 0.1821 25002TIP3 H236516 3.635 0.141 2.657 1.8832 0.0539 0.2196 25003TIP3 OH236517 4.018 5.770 4.321 0.0201 -0.4236 -0.1273 25003TIP3 H136518 4.041 5.719 4.398 -0.8397 -0.7481 -0.0717 25003TIP3 H236519 4.069 5.851 4.329 2.6080 -1.8787 -1.0199 25004TIP3 OH236520 0.942 9.252 2.974 0.6200 0.1925 0.1775 25004TIP3 H136521 0.851 9.281 2.979 -0.4951 -2.7629 -0.4066 25004TIP3 H236522 0.994 9.331 2.986 -1.9935 1.7910 2.0008 25005TIP3 OH236523 4.821 1.048 3.386 -0.0253 0.0709 -0.0301 25005TIP3 H136524 4.819 0.979 3.319 0.6592 1.5556 -1.6665 25005TIP3 H236525 4.910 1.083 3.381 -1.4185 3.8755 -2.3306 25006TIP3 OH236526 6.710 1.461 9.343 0.0511 0.2736 0.8190 25006TIP3 H136527 6.688 1.495 9.430 -0.2832 2.2090 0.0507 25006TIP3 H236528 6.805 1.448 9.346 0.3094 1.9574 0.9869 25007TIP3 OH236529 10.608 4.602 7.783 -0.7776 -0.3860 -0.6943 25007TIP3 H136530 10.527 4.556 7.764 0.4360 -2.7213 -0.5984 25007TIP3 H236531 10.657 4.601 7.701 -0.7925 0.9243 -0.7324 25008TIP3 OH236532 2.111 11.993 2.455 -0.4298 0.3344 0.3753 25008TIP3 H136533 2.118 11.967 2.363 -1.6179 2.5714 -0.4004 25008TIP3 H236534 2.018 12.004 2.470 -0.5244 -2.4789 2.6657 25009TIP3 OH236535 10.540 1.695 8.193 0.0282 -0.0016 0.6113 25009TIP3 H136536 10.555 1.697 8.098 -0.2563 -1.0981 0.5262 25009TIP3 H236537 10.627 1.710 8.231 0.1974 0.1439 0.1806 25010TIP3 OH236538 8.666 0.306 9.576 -0.4507 0.0542 -0.0853 25010TIP3 H136539 8.704 0.258 9.503 -1.3742 1.0123 -1.2457 25010TIP3 H236540 8.574 0.283 9.575 -0.0050 -2.4152 2.8389 25011TIP3 OH236541 9.823 3.713 2.656 -0.2236 -0.0010 -0.0852 25011TIP3 H136542 9.890 3.679 2.716 0.5672 0.8692 -0.4554 25011TIP3 H236543 9.859 3.698 2.569 -0.0422 1.3848 -0.2706 25012TIP3 OH236544 8.892 10.512 8.592 -0.0147 -0.2663 0.3889 25012TIP3 H136545 8.972 10.549 8.554 -1.3647 0.7210 -1.6788 25012TIP3 H236546 8.901 10.417 8.581 -0.1105 -0.0565 -2.1032 25013TIP3 OH236547 7.801 4.783 3.036 -0.2782 -0.7550 -0.2666 25013TIP3 H136548 7.779 4.814 3.124 -0.9690 0.1751 -0.7496 25013TIP3 H236549 7.896 4.799 3.029 -0.2216 -0.8165 0.2948 25014TIP3 OH236550 3.537 10.369 8.054 0.6340 0.2232 0.2182 25014TIP3 H136551 3.620 10.324 8.073 -0.0575 -1.2981 -0.2112 25014TIP3 H236552 3.544 10.395 7.963 1.2174 1.4643 0.5876 25015TIP3 OH236553 1.198 11.492 9.418 0.1690 0.4506 -0.3451 25015TIP3 H136554 1.170 11.518 9.505 -0.4353 3.1404 -1.2693 25015TIP3 H236555 1.139 11.420 9.395 -1.0433 1.0857 0.6572 25016TIP3 OH236556 8.361 1.579 2.289 0.3082 0.3154 -0.6371 25016TIP3 H136557 8.304 1.502 2.286 0.1520 0.4407 -0.9766 25016TIP3 H236558 8.445 1.546 2.318 0.1012 0.1024 -0.2759 25017TIP3 OH236559 10.153 11.606 8.303 -0.3899 0.6418 0.8588 25017TIP3 H136560 10.171 11.519 8.266 -0.3451 -0.1362 2.6341 25017TIP3 H236561 10.236 11.653 8.295 -0.0986 0.1419 0.9055 25018TIP3 OH236562 7.465 2.058 0.273 0.1742 -0.0829 -0.1056 25018TIP3 H136563 7.393 2.055 0.335 0.1055 -0.2722 -0.1962 25018TIP3 H236564 7.494 1.968 0.263 -0.8904 -0.3027 -1.6096 25019TIP3 OH236565 11.680 8.738 2.975 0.4547 -0.2199 0.3380 25019TIP3 H136566 11.653 8.691 2.896 -0.6751 0.9369 -0.0069 25019TIP3 H236567 11.747 8.799 2.945 0.7829 -0.5078 0.4805 25020TIP3 OH236568 8.509 3.504 1.921 -0.7271 0.2694 0.0230 25020TIP3 H136569 8.442 3.480 1.857 0.2234 0.3013 -1.0355 25020TIP3 H236570 8.569 3.561 1.871 1.5743 -1.9198 0.1127 25021TIP3 OH236571 8.986 4.336 8.422 -0.0549 -0.4783 0.1662 25021TIP3 H136572 8.912 4.390 8.395 -1.0950 -1.9573 -0.0657 25021TIP3 H236573 8.965 4.311 8.512 1.3964 1.0814 0.9971 25022TIP3 OH236574 11.170 7.136 0.201 -0.0997 0.0539 0.9127 25022TIP3 H136575 11.240 7.167 0.143 -0.8549 -0.8022 -0.5119 25022TIP3 H236576 11.149 7.049 0.168 -2.2099 0.5087 0.9445 25023TIP3 OH236577 12.010 0.634 3.957 0.1651 0.3664 -0.3319 25023TIP3 H136578 11.961 0.717 3.955 -0.7685 -0.1557 -0.0438 25023TIP3 H236579 11.950 0.573 4.000 0.7755 -0.5061 -0.7041 25024TIP3 OH236580 6.655 10.818 3.801 -0.3252 0.4893 -0.3338 25024TIP3 H136581 6.656 10.887 3.734 0.8102 -0.0215 -0.8840 25024TIP3 H236582 6.604 10.854 3.873 -3.0133 0.4624 -2.0858 25025TIP3 OH236583 3.810 8.712 8.297 0.3912 0.2214 -0.2841 25025TIP3 H136584 3.896 8.695 8.258 0.2906 -0.4711 -0.2115 25025TIP3 H236585 3.772 8.779 8.241 0.7343 0.0951 -0.6798 25026TIP3 OH236586 4.174 5.167 0.680 -0.3186 -0.0927 0.4054 25026TIP3 H136587 4.125 5.184 0.761 -2.7416 -0.1495 -0.9511 25026TIP3 H236588 4.216 5.082 0.695 1.6077 1.1258 2.5775 25027TIP3 OH236589 10.537 8.401 1.414 0.1205 0.6836 -0.5435 25027TIP3 H136590 10.583 8.440 1.488 1.4678 0.5905 -1.3014 25027TIP3 H236591 10.606 8.377 1.353 -0.7792 -1.3063 -0.8639 25028TIP3 OH236592 6.807 6.111 1.117 0.3716 -0.4988 -0.3186 25028TIP3 H136593 6.853 6.180 1.070 2.5345 -1.6474 -0.0290 25028TIP3 H236594 6.737 6.156 1.164 0.8970 1.2847 -1.1673 25029TIP3 OH236595 0.807 8.054 8.543 0.1291 -0.1242 -0.3610 25029TIP3 H136596 0.895 8.020 8.531 -0.2585 -0.3669 -3.2034 25029TIP3 H236597 0.806 8.136 8.493 -1.0387 0.2935 0.3049 25030TIP3 OH236598 3.084 10.992 8.645 -0.1899 0.2832 0.2757 25030TIP3 H136599 3.086 10.950 8.559 -0.1749 0.0169 0.4056 25030TIP3 H236600 3.167 11.040 8.650 -0.1310 0.1902 0.1972 25031TIP3 OH236601 7.773 7.618 4.639 0.0291 -0.2584 -0.3604 25031TIP3 H136602 7.869 7.617 4.641 0.0760 -2.6384 0.8141 25031TIP3 H236603 7.747 7.645 4.727 -0.3304 -0.5764 -0.3627 25032TIP3 OH236604 11.278 2.842 1.102 -0.3679 0.1712 0.1751 25032TIP3 H136605 11.354 2.892 1.070 0.1102 0.2062 1.2987 25032TIP3 H236606 11.316 2.776 1.159 -1.1336 -0.3911 0.0440 25033TIP3 OH236607 10.516 5.542 2.244 0.6527 0.2269 0.7141 25033TIP3 H136608 10.558 5.537 2.158 0.6502 0.5631 0.6912 25033TIP3 H236609 10.442 5.481 2.238 -0.5197 1.6462 -0.2012 25034TIP3 OH236610 1.851 2.207 0.588 -0.7161 -0.2393 0.1550 25034TIP3 H136611 1.883 2.277 0.645 -1.4239 -0.9290 1.4467 25034TIP3 H236612 1.893 2.128 0.622 -1.2225 -0.6692 -0.2116 25035TIP3 OH236613 4.719 5.304 8.688 -0.4454 0.1539 -0.0979 25035TIP3 H136614 4.714 5.333 8.779 0.2515 0.9885 -0.3111 25035TIP3 H236615 4.628 5.296 8.660 -0.6776 -0.5541 0.7985 25036TIP3 OH236616 3.358 0.312 11.001 -0.0236 -0.1771 0.2502 25036TIP3 H136617 3.366 0.406 10.986 -2.6247 0.1673 0.6836 25036TIP3 H236618 3.366 0.272 10.914 2.4603 0.2323 0.1957 25037TIP3 OH236619 9.649 10.695 2.260 0.1180 0.3314 -0.5497 25037TIP3 H136620 9.703 10.739 2.195 -1.8642 1.1977 -1.7100 25037TIP3 H236621 9.638 10.606 2.227 0.2017 0.3821 -0.7117 25038TIP3 OH236622 10.717 10.565 8.063 -0.0160 0.2129 -0.4560 25038TIP3 H136623 10.641 10.532 8.014 -0.2177 0.0660 -0.0469 25038TIP3 H236624 10.786 10.500 8.046 -0.5571 -0.6925 0.7412 25039TIP3 OH236625 3.319 12.035 0.742 -0.2371 0.6666 0.2196 25039TIP3 H136626 3.314 12.092 0.665 1.7068 1.3668 0.5503 25039TIP3 H236627 3.241 11.980 0.736 -2.3983 3.4957 0.0219 25040TIP3 OH236628 9.085 9.589 9.244 -0.5174 -0.7550 -0.3593 25040TIP3 H136629 9.116 9.539 9.169 -2.8431 0.3624 -2.2058 25040TIP3 H236630 8.998 9.555 9.261 -1.0114 0.7079 0.1837 25041TIP3 OH236631 5.986 2.847 3.990 0.7200 0.0875 0.3927 25041TIP3 H136632 5.902 2.878 3.959 1.5881 2.2353 0.0298 25041TIP3 H236633 5.966 2.800 4.071 -0.9156 -0.4800 -0.3077 25042TIP3 OH236634 1.994 8.752 1.165 0.3442 0.1949 -0.2768 25042TIP3 H136635 1.949 8.684 1.115 -0.1510 -0.1322 0.5993 25042TIP3 H236636 1.949 8.754 1.249 2.0390 -0.2401 0.6880 25043TIP3 OH236637 1.327 2.168 0.865 -0.3604 0.7414 -0.0440 25043TIP3 H136638 1.421 2.171 0.880 -0.2869 0.8638 -0.5186 25043TIP3 H236639 1.314 2.095 0.804 -0.4387 1.4617 -0.9024 25044TIP3 OH236640 12.025 2.057 1.897 0.2728 0.0501 0.3502 25044TIP3 H136641 12.005 1.965 1.882 -2.1171 0.3628 1.1730 25044TIP3 H236642 12.032 2.065 1.992 0.4186 0.7179 0.2874 25045TIP3 OH236643 3.673 3.136 2.504 -0.1624 -0.3637 0.0193 25045TIP3 H136644 3.643 3.070 2.566 0.6324 -0.5913 0.1664 25045TIP3 H236645 3.593 3.164 2.458 -0.5253 -1.3171 0.0541 25046TIP3 OH236646 2.731 2.705 8.599 -0.3405 -0.4693 0.2041 25046TIP3 H136647 2.752 2.729 8.689 -0.5362 0.6976 -0.0503 25046TIP3 H236648 2.638 2.683 8.602 -0.7778 1.2135 -0.0108 25047TIP3 OH236649 2.207 0.307 6.823 -0.6415 0.4157 -0.0311 25047TIP3 H136650 2.300 0.308 6.801 -0.6274 -0.2473 -0.0370 25047TIP3 H236651 2.204 0.263 6.909 -0.8392 1.5485 0.5534 25048TIP3 OH236652 5.188 0.802 2.366 -0.3959 -0.2219 -0.2574 25048TIP3 H136653 5.250 0.851 2.419 0.6679 -1.8760 0.1130 25048TIP3 H236654 5.228 0.796 2.280 -0.6028 -0.2677 -0.3514 25049TIP3 OH236655 11.966 8.086 7.493 0.1076 0.6699 -0.0025 25049TIP3 H136656 11.967 8.153 7.424 1.1635 2.0966 1.3262 25049TIP3 H236657 12.059 8.076 7.516 -0.1218 -0.6905 0.3705 25050TIP3 OH236658 2.063 10.741 3.455 -0.3691 0.4454 -0.1478 25050TIP3 H136659 2.156 10.725 3.467 -0.3275 1.2818 0.7481 25050TIP3 H236660 2.052 10.750 3.360 0.5365 0.7844 -0.2254 25051TIP3 OH236661 9.814 10.919 2.828 0.0280 -0.0973 0.3842 25051TIP3 H136662 9.723 10.904 2.852 -0.4927 0.6719 -1.0333 25051TIP3 H236663 9.853 10.832 2.825 -0.8122 -0.4857 0.3964 25052TIP3 OH236664 12.097 4.916 0.126 -0.2352 -0.2764 -0.6551 25052TIP3 H136665 12.034 4.869 0.070 -2.2077 1.3396 0.0845 25052TIP3 H236666 12.152 4.965 0.065 -0.2881 -0.9750 -1.2809 25053TIP3 OH236667 8.414 5.514 1.385 -0.0552 -0.3068 -0.2580 25053TIP3 H136668 8.319 5.510 1.394 -0.1173 1.4485 0.2911 25053TIP3 H236669 8.429 5.585 1.323 0.9267 1.8029 2.2043 25054TIP3 OH236670 5.047 6.105 1.562 0.5597 -0.7236 0.1698 25054TIP3 H136671 5.126 6.100 1.616 0.0467 2.9457 1.5813 25054TIP3 H236672 5.040 6.198 1.540 -2.0278 -1.3434 -2.0743 25055TIP3 OH236673 7.487 6.073 1.876 -0.1369 -0.9506 -0.1455 25055TIP3 H136674 7.462 5.983 1.898 0.8683 -1.3727 -0.6828 25055TIP3 H236675 7.546 6.064 1.802 -0.1286 0.1737 -0.2920 25056TIP3 OH236676 3.816 1.667 0.300 -0.1639 0.5212 -0.4811 25056TIP3 H136677 3.791 1.581 0.334 0.6018 0.4518 -0.0617 25056TIP3 H236678 3.856 1.712 0.375 -0.0355 1.0227 -0.8448 25057TIP3 OH236679 8.606 8.088 1.101 0.2279 0.5098 0.2706 25057TIP3 H136680 8.649 8.036 1.033 -0.7877 0.2080 -0.1491 25057TIP3 H236681 8.556 8.024 1.152 -1.9547 1.1769 -0.9450 25058TIP3 OH236682 6.847 2.006 8.547 0.3053 0.5553 0.3111 25058TIP3 H136683 6.922 2.047 8.590 -0.2176 -0.4976 2.3528 25058TIP3 H236684 6.773 2.064 8.567 0.0508 0.0388 0.8813 25059TIP3 OH236685 11.943 9.762 8.123 0.2893 0.1298 -0.4123 25059TIP3 H136686 11.937 9.809 8.040 0.4510 -1.4400 -1.3492 25059TIP3 H236687 11.853 9.756 8.155 0.4246 2.6080 0.6708 25060TIP3 OH236688 5.690 6.721 2.531 0.4776 -0.0251 -0.2059 25060TIP3 H136689 5.606 6.757 2.560 0.0197 -1.7968 0.8188 25060TIP3 H236690 5.748 6.735 2.606 1.1824 1.2930 -0.9506 25061TIP3 OH236691 4.491 4.142 2.168 -0.0975 0.3940 -0.5661 25061TIP3 H136692 4.428 4.113 2.102 -1.5064 2.9523 -0.4620 25061TIP3 H236693 4.506 4.235 2.149 0.5815 0.8545 1.7988 25062TIP3 OH236694 11.247 1.449 0.186 -0.1400 0.2228 0.1585 25062TIP3 H136695 11.247 1.532 0.137 1.1386 0.2877 0.2371 25062TIP3 H236696 11.154 1.427 0.195 -0.4848 1.4025 -0.2767 25063TIP3 OH236697 9.199 8.235 8.614 -0.1068 0.4887 0.5488 25063TIP3 H136698 9.188 8.170 8.545 -0.1898 1.2733 -0.1895 25063TIP3 H236699 9.203 8.183 8.695 0.0829 -0.4435 -0.0401 25064TIP3 OH236700 4.036 6.041 4.239 -0.1659 -0.1753 -0.2761 25064TIP3 H136701 4.001 6.004 4.158 0.6433 1.2037 -1.2999 25064TIP3 H236702 4.112 6.092 4.212 0.9899 -0.8457 1.5543 25065TIP3 OH236703 3.107 1.326 10.693 -0.3359 -0.2611 -0.6372 25065TIP3 H136704 3.145 1.287 10.614 0.4749 1.1933 -0.9891 25065TIP3 H236705 3.049 1.394 10.661 0.5632 0.8414 0.0145 25066TIP3 OH236706 3.488 7.105 2.558 0.6722 0.2478 0.2926 25066TIP3 H136707 3.576 7.112 2.522 1.0393 0.6332 1.2558 25066TIP3 H236708 3.438 7.061 2.489 2.2448 -2.5677 0.7890 25067TIP3 OH236709 0.505 4.716 1.539 0.2574 0.3157 0.4139 25067TIP3 H136710 0.493 4.628 1.574 1.8263 -0.2903 -0.4599 25067TIP3 H236711 0.471 4.711 1.450 0.6376 0.4933 0.2567 25068TIP3 OH236712 7.164 11.502 10.369 0.0007 -0.0930 -0.2480 25068TIP3 H136713 7.163 11.538 10.458 -0.9686 -0.5694 -0.0575 25068TIP3 H236714 7.239 11.442 10.369 0.4460 0.4553 0.0197 25069TIP3 OH236715 6.764 7.108 1.527 0.1168 -0.0672 -0.7134 25069TIP3 H136716 6.685 7.108 1.473 -1.1955 -0.7565 1.0929 25069TIP3 H236717 6.776 7.200 1.551 -0.0148 0.0684 -1.1441 25070TIP3 OH236718 11.868 2.586 10.671 0.5667 0.2396 -0.3796 25070TIP3 H136719 11.776 2.571 10.694 0.8601 -2.2885 -0.5307 25070TIP3 H236720 11.886 2.675 10.700 -2.1103 1.0810 -0.9949 25071TIP3 OH236721 0.669 5.903 10.813 0.1870 -0.4273 0.3498 25071TIP3 H136722 0.763 5.895 10.825 1.1945 2.8474 -3.5168 25071TIP3 H236723 0.651 5.996 10.820 -2.9990 -1.0158 1.7131 25072TIP3 OH236724 7.676 11.910 9.824 0.3491 -0.3688 0.1358 25072TIP3 H136725 7.649 11.989 9.777 2.0161 1.2849 1.7993 25072TIP3 H236726 7.629 11.914 9.907 0.9507 -0.7634 0.5079 25073TIP3 OH236727 10.070 6.452 7.742 0.2295 0.3809 0.0366 25073TIP3 H136728 10.114 6.367 7.746 -1.4378 -0.4733 2.2178 25073TIP3 H236729 10.094 6.496 7.824 1.1758 2.1588 -1.1052 25074TIP3 OH236730 0.234 0.071 8.826 0.2959 -0.4522 0.2769 25074TIP3 H136731 0.204 0.055 8.736 0.3069 0.6946 0.0570 25074TIP3 H236732 0.267 12.154 8.855 -1.4583 -1.3106 -0.1216 25075TIP3 OH236733 10.903 6.685 10.924 -0.1077 -0.2656 0.1625 25075TIP3 H136734 10.975 6.746 10.940 -0.7254 0.7614 -0.8396 25075TIP3 H236735 10.857 6.721 10.848 -0.0566 -2.3559 -0.9602 25076TIP3 OH236736 8.266 1.569 1.292 -0.4957 0.2949 0.4987 25076TIP3 H136737 8.330 1.548 1.361 -0.5917 -0.9327 0.2429 25076TIP3 H236738 8.311 1.633 1.236 1.4544 -2.1203 -0.9349 25077TIP3 OH236739 10.938 9.935 11.039 0.1280 0.1415 0.6756 25077TIP3 H136740 11.027 9.969 11.038 0.9122 -1.7111 1.9461 25077TIP3 H236741 10.907 9.946 10.949 1.3198 1.5530 0.4031 25078TIP3 OH236742 8.204 10.977 9.426 0.3216 0.3936 -0.5155 25078TIP3 H136743 8.231 10.886 9.439 -0.3319 0.0768 -1.3197 25078TIP3 H236744 8.109 10.974 9.425 0.2278 1.3820 1.4534 25079TIP3 OH236745 0.432 4.353 7.666 -0.2530 0.0754 0.5861 25079TIP3 H136746 0.478 4.278 7.629 0.2942 0.4468 0.5156 25079TIP3 H236747 0.479 4.373 7.747 2.0037 2.7110 -1.2271 25080TIP3 OH236748 8.595 4.969 1.126 -0.2960 -0.2718 0.1660 25080TIP3 H136749 8.690 4.968 1.114 -0.4415 -1.3825 -1.0572 25080TIP3 H236750 8.560 4.995 1.041 -1.0904 0.2702 0.6494 25081TIP3 OH236751 0.308 3.031 8.146 0.0873 -0.2650 -0.5153 25081TIP3 H136752 0.313 3.046 8.052 1.1644 -2.1800 -0.8042 25081TIP3 H236753 0.389 2.985 8.168 -0.0487 0.3322 1.3923 25082TIP3 OH236754 7.182 1.918 1.618 -0.1058 0.2269 -0.0350 25082TIP3 H136755 7.172 2.013 1.624 1.7391 0.4366 0.5211 25082TIP3 H236756 7.266 1.900 1.662 -0.4618 -1.6714 -0.0329 25083TIP3 OH236757 2.318 5.964 2.860 0.2973 -0.0575 -0.5571 25083TIP3 H136758 2.285 5.917 2.937 -0.1984 -1.5204 -1.6308 25083TIP3 H236759 2.294 6.056 2.877 -2.0921 -0.6832 -0.1104 25084TIP3 OH236760 8.645 9.778 3.103 0.6871 -0.4915 -0.5330 25084TIP3 H136761 8.654 9.758 3.196 1.0609 0.2816 -0.3906 25084TIP3 H236762 8.562 9.738 3.077 0.6523 -0.8334 0.0972 25085TIP3 OH236763 7.547 9.711 0.590 -0.6882 -0.6750 0.3744 25085TIP3 H136764 7.497 9.788 0.561 0.5952 0.8030 1.8405 25085TIP3 H236765 7.630 9.718 0.544 -0.3813 -0.9202 0.8872 25086TIP3 OH236766 10.897 9.496 1.398 0.4053 0.7467 -0.4057 25086TIP3 H136767 10.918 9.426 1.336 1.4002 0.1860 0.5237 25086TIP3 H236768 10.820 9.465 1.445 -0.1275 1.0082 -1.0891 25087TIP3 OH236769 5.979 11.956 1.267 0.3491 0.7150 0.2579 25087TIP3 H136770 5.991 11.881 1.325 -0.8287 0.4418 0.1682 25087TIP3 H236771 6.068 11.982 1.243 0.7840 -0.5066 0.4807 25088TIP3 OH236772 6.074 7.326 3.369 -0.0708 0.3990 0.0926 25088TIP3 H136773 6.158 7.372 3.369 -0.0971 0.4450 0.1841 25088TIP3 H236774 6.022 7.369 3.436 -0.0885 0.2238 0.1933 25089TIP3 OH236775 10.964 11.663 7.608 0.4224 0.1452 -0.0580 25089TIP3 H136776 11.039 11.624 7.562 0.5628 0.9346 -0.5259 25089TIP3 H236777 11.003 11.703 7.686 0.4534 0.3126 -0.1574 25090TIP3 OH236778 4.563 8.559 1.278 -0.5886 -0.3631 -0.0022 25090TIP3 H136779 4.629 8.489 1.274 -2.4728 -2.1964 -0.5584 25090TIP3 H236780 4.613 8.637 1.304 1.8155 -1.6140 -0.5550 25091TIP3 OH236781 4.092 3.953 10.940 -0.1504 0.2955 0.0753 25091TIP3 H136782 4.051 3.976 11.023 -0.2221 3.2053 -0.6690 25091TIP3 H236783 4.184 3.978 10.951 -0.0593 0.2425 -0.5419 25092TIP3 OH236784 4.192 9.886 0.299 -0.2303 -0.0159 0.3069 25092TIP3 H136785 4.115 9.939 0.281 -0.0212 -0.1172 -0.9904 25092TIP3 H236786 4.242 9.936 0.364 -0.2529 1.1610 -0.5618 25093TIP3 OH236787 3.138 0.575 8.540 -0.0949 -0.1680 0.0076 25093TIP3 H136788 3.074 0.552 8.473 -0.4325 -1.1743 0.6500 25093TIP3 H236789 3.135 0.670 8.545 -1.9882 -0.2188 0.4460 25094TIP3 OH236790 0.537 6.963 7.990 -0.4594 0.2894 -0.4934 25094TIP3 H136791 0.493 6.879 7.975 -1.5566 0.2842 2.1990 25094TIP3 H236792 0.555 6.965 8.084 -0.7114 3.1815 -0.4037 25095TIP3 OH236793 8.092 9.377 8.778 0.2689 -0.2491 -0.0164 25095TIP3 H136794 8.010 9.395 8.823 1.0396 -1.4964 2.0460 25095TIP3 H236795 8.087 9.284 8.755 0.9028 -0.2270 -0.2744 25096TIP3 OH236796 4.318 7.724 9.975 -0.3369 0.1087 0.2809 25096TIP3 H136797 4.376 7.659 9.935 -0.4008 -0.3099 0.8466 25096TIP3 H236798 4.238 7.720 9.924 0.1565 0.7514 -0.5632 25097TIP3 OH236799 1.845 11.512 7.630 -0.2164 0.2228 0.3521 25097TIP3 H136800 1.863 11.503 7.536 1.6220 0.2819 0.6529 25097TIP3 H236801 1.750 11.505 7.637 -0.3990 0.2187 -1.5097 25098TIP3 OH236802 8.839 3.548 3.681 0.2572 -0.4939 -0.2093 25098TIP3 H136803 8.802 3.609 3.745 3.1580 0.7806 0.4219 25098TIP3 H236804 8.778 3.550 3.608 -2.0324 -0.3014 1.6101 25099TIP3 OH236805 1.787 2.170 7.893 0.0041 -0.4331 -0.0480 25099TIP3 H136806 1.800 2.091 7.841 -1.9479 -0.1087 -1.1524 25099TIP3 H236807 1.756 2.235 7.829 2.2716 1.4908 0.6841 25100TIP3 OH236808 9.464 3.575 9.576 0.4282 0.1703 0.1948 25100TIP3 H136809 9.549 3.566 9.619 0.8807 -0.0383 -0.7105 25100TIP3 H236810 9.478 3.641 9.508 -0.0537 -0.0626 -0.1390 25101TIP3 OH236811 7.246 7.520 2.601 -0.4160 -0.7956 -0.8560 25101TIP3 H136812 7.209 7.547 2.685 -0.8794 -0.8551 -1.0335 25101TIP3 H236813 7.311 7.587 2.580 -1.6879 0.3184 -1.3914 25102TIP3 OH236814 11.713 10.751 0.056 0.5760 0.2096 0.3427 25102TIP3 H136815 11.703 10.829 0.111 -0.9035 -0.5670 1.2597 25102TIP3 H236816 11.623 10.727 0.033 0.9875 -1.2573 0.1523 25103TIP3 OH236817 6.490 3.800 9.518 0.0381 -0.0578 0.5399 25103TIP3 H136818 6.517 3.793 9.610 -1.6262 -0.3118 1.0288 25103TIP3 H236819 6.524 3.885 9.490 -0.3811 0.5162 1.7190 25104TIP3 OH236820 2.123 9.911 9.112 -0.0426 0.5124 0.1512 25104TIP3 H136821 2.128 9.958 9.195 -1.2303 0.1093 0.4701 25104TIP3 H236822 2.033 9.878 9.108 -0.4742 1.7357 -1.9649 25105TIP3 OH236823 8.919 6.118 8.376 0.2468 -0.0579 -0.2579 25105TIP3 H136824 8.964 6.041 8.410 -1.0705 -1.3789 -1.3678 25105TIP3 H236825 8.834 6.118 8.420 -0.4929 -0.3525 -1.6443 25106TIP3 OH236826 11.870 6.204 8.071 0.2172 0.3472 0.2394 25106TIP3 H136827 11.900 6.173 8.156 -0.7418 1.3473 0.9548 25106TIP3 H236828 11.868 6.125 8.016 -0.1039 -0.4826 1.4120 25107TIP3 OH236829 3.668 11.306 2.510 -0.4148 -0.4120 -0.0196 25107TIP3 H136830 3.630 11.221 2.530 -1.2294 0.0678 0.5084 25107TIP3 H236831 3.662 11.355 2.592 -0.1890 0.2466 -0.3875 25108TIP3 OH236832 8.333 11.671 9.323 -0.3534 0.0603 -0.1583 25108TIP3 H136833 8.323 11.583 9.288 -1.1824 0.0509 0.0634 25108TIP3 H236834 8.289 11.668 9.408 0.9050 0.3062 0.5128 25109TIP3 OH236835 4.613 5.959 7.350 -0.4175 -0.0937 -0.4215 25109TIP3 H136836 4.597 5.894 7.282 -1.6764 -0.4640 0.2067 25109TIP3 H236837 4.701 5.940 7.381 -0.8646 -1.7082 -0.0471 25110TIP3 OH236838 2.759 3.418 9.196 -0.5366 -0.5604 -0.0125 25110TIP3 H136839 2.719 3.340 9.233 -0.2447 -1.9748 -2.4749 25110TIP3 H236840 2.723 3.424 9.107 1.0710 0.8852 -0.6277 25111TIP3 OH236841 8.723 9.308 7.275 0.2486 -0.7810 -0.3100 25111TIP3 H136842 8.709 9.403 7.269 0.2583 -0.7021 0.7129 25111TIP3 H236843 8.685 9.273 7.194 0.5264 0.1236 -0.8495 25112TIP3 OH236844 10.119 10.769 3.000 0.1234 0.3451 -0.0424 25112TIP3 H136845 10.112 10.864 2.993 -0.4300 0.4312 1.4423 25112TIP3 H236846 10.049 10.736 2.944 0.0580 0.8198 -0.2467 25113TIP3 OH236847 3.174 9.491 7.655 -0.6591 -0.8360 0.2378 25113TIP3 H136848 3.162 9.477 7.561 1.1662 1.9312 -0.5007 25113TIP3 H236849 3.154 9.583 7.668 2.6967 -0.2158 1.8352 25114TIP3 OH236850 11.918 7.427 1.923 0.6737 0.0482 0.4328 25114TIP3 H136851 12.011 7.406 1.921 0.3803 -1.2733 -0.1578 25114TIP3 H236852 11.904 7.485 1.848 0.9750 0.0521 0.3816 25115TIP3 OH236853 6.627 5.286 1.671 0.1030 -0.1768 0.9332 25115TIP3 H136854 6.661 5.217 1.727 -0.3159 0.2515 1.7317 25115TIP3 H236855 6.557 5.244 1.621 -0.9373 -0.0806 2.2471 25116TIP3 OH236856 6.126 1.090 0.436 0.4246 -0.0487 0.3938 25116TIP3 H136857 6.069 1.019 0.465 1.0186 -1.7953 -2.3119 25116TIP3 H236858 6.099 1.107 0.345 2.3157 1.0656 -0.0205 25117TIP3 OH236859 0.241 4.791 0.535 -0.1023 0.9233 -0.2640 25117TIP3 H136860 0.169 4.850 0.560 -0.4063 0.8254 -0.9069 25117TIP3 H236861 0.308 4.850 0.499 -0.1949 0.9258 -0.4301 25118TIP3 OH236862 0.910 3.860 0.935 0.1824 0.4156 -0.1757 25118TIP3 H136863 0.924 3.861 0.840 2.0728 1.6234 0.0642 25118TIP3 H236864 0.851 3.933 0.951 0.4597 0.6867 -0.3647 25119TIP3 OH236865 6.363 6.106 10.054 -0.6451 0.2215 -0.2333 25119TIP3 H136866 6.358 6.124 10.148 -2.7000 0.7601 -0.3966 25119TIP3 H236867 6.405 6.183 10.017 1.0964 -0.4272 0.3278 25120TIP3 OH236868 7.957 6.452 10.260 0.0400 -0.0727 0.1020 25120TIP3 H136869 7.905 6.386 10.214 -0.8014 -0.0740 1.0355 25120TIP3 H236870 7.952 6.530 10.204 1.7368 -0.9946 -1.4386 25121TIP3 OH236871 4.023 7.105 1.560 -0.1534 0.1401 -0.3144 25121TIP3 H136872 4.019 7.031 1.499 0.4375 -0.4105 0.3061 25121TIP3 H236873 3.936 7.108 1.599 0.7630 -2.5088 2.2709 25122TIP3 OH236874 2.108 4.458 1.509 0.0009 -0.6419 -1.0905 25122TIP3 H136875 2.103 4.433 1.416 0.1231 -0.6075 -1.1064 25122TIP3 H236876 2.167 4.533 1.510 0.5817 -1.1015 -0.8903 25123TIP3 OH236877 0.608 6.055 2.132 -0.5411 0.0197 -0.0628 25123TIP3 H136878 0.651 5.982 2.088 -0.1290 1.0340 -1.4223 25123TIP3 H236879 0.533 6.016 2.177 -0.0965 -1.2777 -0.4091 25124TIP3 OH236880 4.379 9.721 7.070 -0.4176 -0.4607 -0.1666 25124TIP3 H136881 4.421 9.768 7.142 -0.1973 0.3041 -0.7829 25124TIP3 H236882 4.289 9.707 7.100 -0.2040 -0.5521 0.4391 25125TIP3 OH236883 9.721 1.269 8.483 0.2814 0.1102 -0.1228 25125TIP3 H136884 9.760 1.181 8.491 0.6127 0.3643 1.3197 25125TIP3 H236885 9.795 1.329 8.496 -0.1379 0.6068 -0.0214 25126TIP3 OH236886 4.592 5.079 9.001 0.1027 -0.1641 0.1299 25126TIP3 H136887 4.521 5.020 8.978 -1.2280 1.1890 0.6024 25126TIP3 H236888 4.664 5.053 8.944 -0.6630 -1.7403 -0.1846 25127TIP3 OH236889 6.942 2.288 9.309 0.3875 -0.4890 -0.5463 25127TIP3 H136890 6.961 2.196 9.327 0.0705 -0.4278 0.1634 25127TIP3 H236891 6.928 2.292 9.215 0.9939 -1.0557 -0.6681 25128TIP3 OH236892 9.992 10.620 1.417 0.0002 0.4699 -0.1787 25128TIP3 H136893 9.972 10.526 1.419 0.9173 0.2626 -0.3624 25128TIP3 H236894 9.988 10.646 1.509 1.9570 -0.2585 0.1608 25129TIP3 OH236895 3.089 4.744 9.791 0.3467 0.1043 0.4709 25129TIP3 H136896 3.141 4.812 9.832 1.6196 0.6882 -1.8993 25129TIP3 H236897 3.134 4.662 9.813 0.0004 0.2130 1.6180 25130TIP3 OH236898 1.115 8.318 3.168 -0.1218 0.3096 0.3944 25130TIP3 H136899 1.166 8.251 3.212 0.9136 1.2454 0.6542 25130TIP3 H236900 1.180 8.372 3.123 -1.1293 -1.6146 -3.9242 25131TIP3 OH236901 0.332 2.320 10.414 0.0656 -0.3300 -0.3684 25131TIP3 H136902 0.267 2.335 10.483 0.4729 0.5944 -0.1696 25131TIP3 H236903 0.319 2.229 10.388 -2.4157 0.2768 -1.4774 25132TIP3 OH236904 3.938 0.338 0.187 -1.0463 0.3825 -0.3685 25132TIP3 H136905 3.860 0.288 0.214 -1.7885 1.0319 -1.2484 25132TIP3 H236906 3.931 0.344 0.092 0.9278 -0.9023 -0.6588 25133TIP3 OH236907 5.146 2.246 0.428 -0.3875 0.5974 -0.4067 25133TIP3 H136908 5.223 2.211 0.383 -0.6061 -0.5346 0.0855 25133TIP3 H236909 5.170 2.337 0.449 -0.1250 1.0400 -2.4127 25134TIP3 OH236910 1.779 4.216 8.446 -0.2166 0.8800 0.0856 25134TIP3 H136911 1.811 4.216 8.355 1.3680 -1.7757 0.5451 25134TIP3 H236912 1.812 4.298 8.482 1.3603 0.7943 -1.0438 25135TIP3 OH236913 10.093 6.191 3.454 0.1134 -0.3114 -0.1472 25135TIP3 H136914 10.148 6.255 3.408 -0.6476 1.1443 0.8753 25135TIP3 H236915 10.004 6.214 3.428 -0.1993 -0.6736 0.5804 25136TIP3 OH236916 2.704 11.495 10.043 -0.1169 0.2314 -0.8393 25136TIP3 H136917 2.680 11.469 9.954 -1.3178 -1.1685 -0.1473 25136TIP3 H236918 2.756 11.422 10.076 1.0770 1.1249 -0.6489 25137TIP3 OH236919 10.498 5.390 8.304 -0.1773 0.1872 -0.4976 25137TIP3 H136920 10.580 5.387 8.254 -1.0838 0.1342 -2.0070 25137TIP3 H236921 10.454 5.308 8.283 0.3067 -0.8000 1.9974 25138TIP3 OH236922 5.750 8.126 1.634 -0.1336 0.4986 -0.4117 25138TIP3 H136923 5.673 8.076 1.662 0.5287 -1.3548 -1.6800 25138TIP3 H236924 5.816 8.107 1.702 -0.6518 1.8150 0.4948 25139TIP3 OH236925 2.466 9.522 10.620 -0.5234 -0.0137 0.2134 25139TIP3 H136926 2.445 9.566 10.538 -0.9040 -2.1447 -0.9131 25139TIP3 H236927 2.403 9.557 10.683 -1.1474 0.6580 -0.7556 25140TIP3 OH236928 10.958 11.159 0.337 -0.3404 -0.6330 -0.3356 25140TIP3 H136929 10.864 11.148 0.353 -0.4223 0.4078 -0.0449 25140TIP3 H236930 10.985 11.227 0.399 1.0957 -2.5084 1.2284 25141TIP3 OH236931 3.710 7.932 1.550 -0.1273 0.3321 0.0101 25141TIP3 H136932 3.682 7.851 1.508 -0.8347 1.5860 -2.1061 25141TIP3 H236933 3.630 7.970 1.585 -0.3996 1.6018 -1.8314 25142TIP3 OH236934 9.000 0.104 0.625 0.0460 0.4342 0.4124 25142TIP3 H136935 9.001 0.178 0.564 -1.3826 -2.1320 -3.0546 25142TIP3 H236936 8.908 0.079 0.630 0.6394 -2.0003 0.2203 25143TIP3 OH236937 4.132 1.317 9.333 0.3128 0.2224 0.7928 25143TIP3 H136938 4.159 1.241 9.281 0.6030 1.3902 -0.8385 25143TIP3 H236939 4.211 1.371 9.340 -0.5028 1.6467 -0.3921 25144TIP3 OH236940 11.129 4.366 7.108 0.1982 -0.0200 -0.3777 25144TIP3 H136941 11.034 4.377 7.110 0.0597 -1.2256 0.6808 25144TIP3 H236942 11.144 4.301 7.040 0.3297 0.5426 -0.9017 25145TIP3 OH236943 1.845 6.094 0.662 -0.5778 -0.4266 0.4351 25145TIP3 H136944 1.815 6.127 0.577 -1.0365 0.2846 0.8539 25145TIP3 H236945 1.775 6.035 0.690 -0.2134 -1.0136 0.1214 25146TIP3 OH236946 1.351 3.949 1.546 0.7023 -0.4672 -0.5314 25146TIP3 H136947 1.320 3.984 1.629 1.1047 -3.7819 1.1617 25146TIP3 H236948 1.273 3.950 1.490 -0.3765 -0.9979 0.9059 25147TIP3 OH236949 3.484 7.111 0.367 0.1455 -0.2770 0.4993 25147TIP3 H136950 3.521 7.023 0.362 1.1887 0.1330 0.8073 25147TIP3 H236951 3.408 7.102 0.425 -1.7172 -1.5893 -1.9496 25148TIP3 OH236952 5.105 4.483 1.862 -0.7190 0.6182 -0.7004 25148TIP3 H136953 5.174 4.417 1.871 -0.9070 0.5616 0.5388 25148TIP3 H236954 5.032 4.448 1.912 -2.0381 0.2254 -2.7950 25149TIP3 OH236955 3.382 4.223 9.421 0.0701 0.0206 -0.7720 25149TIP3 H136956 3.351 4.280 9.490 -0.6168 0.0567 -1.0957 25149TIP3 H236957 3.372 4.134 9.456 -1.6497 -0.0454 -1.3215 25150TIP3 OH236958 3.940 1.802 0.536 0.4677 0.1314 -0.2933 25150TIP3 H136959 3.926 1.889 0.572 1.3865 0.3301 -0.3838 25150TIP3 H236960 4.014 1.766 0.586 -1.8459 -1.8814 1.9278 25151TIP3 OH236961 8.541 0.556 10.329 -0.0362 -0.7426 0.4231 25151TIP3 H136962 8.469 0.516 10.280 -0.2522 0.6305 -0.4309 25151TIP3 H236963 8.606 0.487 10.337 -0.7810 -1.5311 -0.1794 25152TIP3 OH236964 10.231 4.582 2.369 0.2790 0.0748 0.1275 25152TIP3 H136965 10.322 4.597 2.393 0.3200 -1.7510 1.2637 25152TIP3 H236966 10.206 4.661 2.320 2.5812 0.4030 -0.6215 25153TIP3 OH236967 2.383 0.743 0.882 -0.3753 0.5359 0.5779 25153TIP3 H136968 2.454 0.681 0.871 -1.2651 -0.3227 -0.5677 25153TIP3 H236969 2.408 0.795 0.958 -0.3136 -2.1828 2.5213 25154TIP3 OH236970 6.748 2.865 1.915 0.2482 -0.0896 0.5969 25154TIP3 H136971 6.672 2.819 1.951 -0.0867 0.4192 0.5368 25154TIP3 H236972 6.800 2.796 1.874 -0.4141 -0.3693 0.2246 25155TIP3 OH236973 0.954 8.398 1.916 0.0899 -0.0546 0.2024 25155TIP3 H136974 0.943 8.399 2.011 -0.8600 -0.6275 0.1066 25155TIP3 H236975 1.046 8.421 1.903 -0.4349 3.0679 1.1210 25156TIP3 OH236976 8.695 1.915 9.067 -0.1030 0.1142 -0.3749 25156TIP3 H136977 8.742 1.867 9.134 0.5556 0.4407 -0.5948 25156TIP3 H236978 8.626 1.961 9.114 1.1985 1.4494 0.3060 25157TIP3 OH236979 9.159 10.411 0.453 0.4333 0.1228 -0.0138 25157TIP3 H136980 9.073 10.374 0.434 0.2779 0.3668 0.2030 25157TIP3 H236981 9.204 10.345 0.506 1.2552 -1.0342 -2.0194 25158TIP3 OH236982 11.696 9.723 0.595 -0.1206 0.6337 0.4362 25158TIP3 H136983 11.618 9.779 0.598 0.3783 1.5598 -1.7397 25158TIP3 H236984 11.753 9.758 0.665 0.3921 3.3178 -1.1634 25159TIP3 OH236985 6.226 10.180 2.752 -0.2704 0.4986 0.2547 25159TIP3 H136986 6.292 10.229 2.702 -0.4671 1.5015 0.9317 25159TIP3 H236987 6.230 10.219 2.840 -0.0334 -1.1216 0.9924 25160TIP3 OH236988 9.722 3.354 7.161 0.0192 0.3602 0.4830 25160TIP3 H136989 9.692 3.395 7.242 -0.6703 -0.3607 0.6099 25160TIP3 H236990 9.817 3.352 7.168 -0.0374 0.2647 1.2985 25161TIP3 OH236991 10.088 10.331 9.769 -0.4443 -0.0229 -0.5350 25161TIP3 H136992 10.079 10.340 9.674 0.9372 2.2297 -0.5012 25161TIP3 H236993 10.175 10.293 9.781 -1.2445 -1.8685 -0.1606 25162TIP3 OH236994 5.782 9.844 8.115 -0.4162 0.1257 -0.1610 25162TIP3 H136995 5.759 9.774 8.054 -0.2690 -0.5323 0.5199 25162TIP3 H236996 5.802 9.799 8.197 1.0184 0.8628 -0.0787 25163TIP3 OH236997 9.407 5.869 1.447 0.4274 -0.5977 0.7442 25163TIP3 H136998 9.426 5.785 1.406 -0.1613 -1.6800 2.6202 25163TIP3 H236999 9.454 5.867 1.530 1.1870 1.3516 0.4263 25164TIP3 OH237000 8.066 5.783 1.038 -0.4041 -0.5122 -0.6763 25164TIP3 H137001 8.050 5.866 1.083 0.0293 -0.1671 -1.1344 25164TIP3 H237002 8.161 5.772 1.041 -0.4927 -1.1983 -0.2700 25165TIP3 OH237003 9.846 9.808 0.922 0.4179 -0.3025 0.4892 25165TIP3 H137004 9.896 9.727 0.908 0.2011 -0.4462 0.5376 25165TIP3 H237005 9.766 9.796 0.871 1.4640 0.9229 -1.5433 25166TIP3 OH237006 3.444 9.873 8.308 -0.1232 -0.2695 0.0177 25166TIP3 H137007 3.366 9.927 8.295 -1.0794 -1.2511 1.3439 25166TIP3 H237008 3.462 9.837 8.221 -1.2781 -0.1836 -0.2835 25167TIP3 OH237009 9.793 4.138 9.421 -0.1329 -0.4457 -0.3617 25167TIP3 H137010 9.875 4.158 9.466 0.2558 -1.8190 -0.4005 25167TIP3 H237011 9.730 4.121 9.491 -0.3768 0.5479 -0.3328 25168TIP3 OH237012 10.872 4.485 10.034 -0.5280 0.0848 -0.2257 25168TIP3 H137013 10.887 4.531 9.951 -1.0153 0.2443 -0.2304 25168TIP3 H237014 10.822 4.547 10.087 -3.2331 -1.2010 -1.0508 25169TIP3 OH237015 3.868 11.442 0.118 0.0337 -0.0497 -0.1186 25169TIP3 H137016 3.779 11.477 0.122 -0.3230 -1.0402 1.2085 25169TIP3 H237017 3.925 11.519 0.126 -0.7118 0.4979 -0.0470 25170TIP3 OH237018 8.560 5.209 3.247 0.4731 -0.2540 0.2392 25170TIP3 H137019 8.610 5.145 3.297 0.8090 1.3771 2.1130 25170TIP3 H237020 8.521 5.267 3.313 0.7500 1.8819 -1.3468 25171TIP3 OH237021 0.374 11.096 9.808 -0.1098 -0.2807 -0.0310 25171TIP3 H137022 0.429 11.172 9.788 -0.3829 0.1003 0.6294 25171TIP3 H237023 0.351 11.059 9.722 3.0548 -1.8370 -0.3479 25172TIP3 OH237024 2.907 7.642 2.186 -0.2032 0.5000 -0.4882 25172TIP3 H137025 2.911 7.564 2.242 2.4523 0.7493 -0.2045 25172TIP3 H237026 2.985 7.693 2.209 -2.4296 3.9390 0.2394 25173TIP3 OH237027 10.900 8.789 10.750 0.0835 0.0698 -0.1741 25173TIP3 H137028 10.993 8.795 10.773 -0.4510 1.2981 2.0261 25173TIP3 H237029 10.889 8.852 10.679 0.9992 -0.3625 -0.7107 25174TIP3 OH237030 4.153 8.949 10.027 0.0531 0.7838 -0.0659 25174TIP3 H137031 4.176 8.898 9.949 0.0625 0.3831 0.1935 25174TIP3 H237032 4.104 8.887 10.082 1.5903 0.4860 1.0541 25175TIP3 OH237033 0.599 5.278 3.645 0.2197 -0.0701 -0.6145 25175TIP3 H137034 0.532 5.345 3.636 -0.5547 -0.4197 1.7047 25175TIP3 H237035 0.682 5.325 3.637 -0.3119 0.8893 -0.6148 25176TIP3 OH237036 11.227 4.733 3.225 0.1290 0.7608 0.4453 25176TIP3 H137037 11.246 4.642 3.245 -0.3024 0.6737 0.4633 25176TIP3 H237038 11.164 4.730 3.153 1.8261 1.0670 -1.1498 25177TIP3 OH237039 11.212 8.549 9.843 -0.3963 -0.3492 0.0640 25177TIP3 H137040 11.246 8.478 9.897 -0.4962 0.7859 1.6954 25177TIP3 H237041 11.123 8.563 9.877 0.0494 1.3321 0.6199 25178TIP3 OH237042 9.545 9.604 0.491 0.0079 -0.5503 0.3695 25178TIP3 H137043 9.463 9.559 0.470 -0.5477 -0.5797 2.3960 25178TIP3 H237044 9.612 9.551 0.449 -0.9496 -0.8912 -0.7940 25179TIP3 OH237045 6.705 0.721 9.971 0.5060 -0.5966 0.0721 25179TIP3 H137046 6.671 0.642 9.931 0.8447 -0.3304 -0.7611 25179TIP3 H237047 6.627 0.771 9.995 0.2790 -0.2062 -1.3870 25180TIP3 OH237048 10.121 1.611 10.840 0.2232 -0.2643 0.6682 25180TIP3 H137049 10.124 1.612 10.745 1.3423 -0.4146 0.6866 25180TIP3 H237050 10.212 1.598 10.867 0.1281 1.0861 1.7687 25181TIP3 OH237051 8.751 5.434 0.485 -0.2387 -0.2515 -0.4064 25181TIP3 H137052 8.785 5.488 0.413 0.8880 -1.3907 -0.7665 25181TIP3 H237053 8.784 5.346 0.467 -1.1071 -0.8502 0.7665 25182TIP3 OH237054 1.040 10.567 8.871 0.2642 0.3991 -0.7075 25182TIP3 H137055 1.069 10.493 8.817 -0.6405 0.8000 -1.7959 25182TIP3 H237056 0.955 10.593 8.833 -1.0177 -0.0460 1.6671 25183TIP3 OH237057 1.691 12.077 0.186 -0.2876 -0.2684 -0.0324 25183TIP3 H137058 1.655 12.115 0.105 0.7926 -0.5847 -0.6721 25183TIP3 H237059 1.625 12.013 0.213 -2.1277 1.9146 1.0202 25184TIP3 OH237060 8.155 12.034 3.295 -0.5985 -0.2220 0.8013 25184TIP3 H137061 8.175 12.094 3.367 -0.0971 -0.9762 1.3127 25184TIP3 H237062 8.171 11.947 3.332 1.5660 -0.5794 -0.7633 25185TIP3 OH237063 6.127 5.984 8.514 -0.4954 -0.0003 -0.1076 25185TIP3 H137064 6.100 5.966 8.424 -0.5459 -2.2025 0.2955 25185TIP3 H237065 6.095 5.909 8.564 -1.3643 1.6319 1.9656 25186TIP3 OH237066 7.336 0.515 3.395 -0.1048 -0.1811 0.3459 25186TIP3 H137067 7.246 0.529 3.365 0.6323 0.2936 -1.8286 25186TIP3 H237068 7.367 0.603 3.416 0.0341 -0.2751 0.5317 25187TIP3 OH237069 0.300 1.905 9.821 0.4058 0.1124 0.0161 25187TIP3 H137070 0.208 1.906 9.845 0.2294 -1.3474 -0.5411 25187TIP3 H237071 0.345 1.870 9.898 0.1938 -1.5372 -0.5755 25188TIP3 OH237072 10.190 9.684 8.572 -0.1687 0.3271 -0.1631 25188TIP3 H137073 10.160 9.684 8.663 -0.3213 0.2139 -0.2136 25188TIP3 H237074 10.150 9.762 8.534 0.7920 0.9985 0.1570 25189TIP3 OH237075 10.087 2.455 2.431 0.3334 0.1420 -0.1071 25189TIP3 H137076 10.011 2.449 2.373 0.4412 -1.0495 -0.1437 25189TIP3 H237077 10.117 2.365 2.441 1.6721 0.5811 0.0138 25190TIP3 OH237078 6.324 10.319 10.874 0.4566 -0.3837 0.1189 25190TIP3 H137079 6.235 10.334 10.842 0.5280 -1.0369 -0.4238 25190TIP3 H237080 6.330 10.368 10.956 -0.6073 -0.8647 0.4939 25191TIP3 OH237081 7.883 2.093 1.868 0.0584 0.0954 -0.5739 25191TIP3 H137082 7.834 2.175 1.869 -1.7275 -0.9015 -0.7871 25191TIP3 H237083 7.829 2.032 1.919 2.1794 -0.5363 1.0649 25192TIP3 OH237084 5.872 1.632 3.573 0.0885 -0.0098 -0.3122 25192TIP3 H137085 5.933 1.634 3.646 -0.6919 0.5134 0.3480 25192TIP3 H237086 5.833 1.720 3.572 2.1937 1.0397 -3.2081 25193TIP3 OH237087 0.585 12.041 7.994 0.2915 0.7533 -0.8018 25193TIP3 H137088 0.678 12.040 8.018 -0.1163 0.6991 0.8668 25193TIP3 H237089 0.582 11.992 7.911 1.3409 -2.3113 0.8039 25194TIP3 OH237090 4.828 5.169 8.470 -0.2580 0.6200 -0.3380 25194TIP3 H137091 4.801 5.086 8.510 1.3683 -0.0084 -0.4997 25194TIP3 H237092 4.786 5.236 8.525 -0.4683 -0.2783 0.6284 25195TIP3 OH237093 5.759 11.468 2.521 0.0704 -0.5724 -0.1755 25195TIP3 H137094 5.832 11.412 2.546 1.1316 0.9146 0.2272 25195TIP3 H237095 5.793 11.519 2.447 0.3842 1.8594 1.5085 25196TIP3 OH237096 2.946 8.615 10.134 -0.3324 0.5437 0.3496 25196TIP3 H137097 2.853 8.607 10.115 -0.2749 -0.8481 0.5501 25196TIP3 H237098 2.986 8.637 10.049 -0.6169 -0.8853 -0.1701 25197TIP3 OH237099 5.411 9.191 10.243 -0.3493 -0.0917 0.8919 25197TIP3 H137100 5.423 9.192 10.148 -1.2069 2.6937 0.7130 25197TIP3 H237101 5.364 9.110 10.260 -0.5273 -0.4743 -1.1204 25198TIP3 OH237102 0.960 0.166 6.323 0.4752 0.1189 -0.2273 25198TIP3 H137103 0.867 0.191 6.319 0.7196 0.9785 -1.0979 25198TIP3 H237104 1.003 0.229 6.265 1.6538 -0.0465 0.4491 25199TIP3 OH237105 8.218 7.372 0.570 -0.0782 -0.0953 -0.1993 25199TIP3 H137106 8.222 7.461 0.606 1.2001 -1.6172 3.9728 25199TIP3 H237107 8.304 7.360 0.528 0.7667 -0.1271 1.4686 25200TIP3 OH237108 0.691 1.387 10.164 0.2578 -0.5438 0.0045 25200TIP3 H137109 0.683 1.293 10.183 -0.6234 -0.4640 0.0574 25200TIP3 H237110 0.748 1.421 10.234 -0.9566 -0.7005 1.1048 25201TIP3 OH237111 9.092 5.664 10.303 0.5187 -0.3043 0.0241 25201TIP3 H137112 9.032 5.659 10.377 1.0469 1.0163 0.5919 25201TIP3 H237113 9.039 5.696 10.231 0.4752 0.7070 0.4817 25202TIP3 OH237114 8.694 1.931 0.150 -0.2839 0.2481 0.1436 25202TIP3 H137115 8.694 1.836 0.135 -0.8745 0.2845 -0.0888 25202TIP3 H237116 8.741 1.966 0.074 -0.1905 0.1533 0.1565 25203TIP3 OH237117 9.481 8.618 1.153 0.1368 -0.2609 -0.2801 25203TIP3 H137118 9.465 8.712 1.150 -2.9330 -0.6888 -0.4208 25203TIP3 H237119 9.572 8.610 1.181 0.1390 2.7241 0.9235 25204TIP3 OH237120 4.015 3.757 0.205 -0.1460 -0.4741 -0.7513 25204TIP3 H137121 4.056 3.786 0.287 1.0859 0.7855 -1.7741 25204TIP3 H237122 3.983 3.837 0.164 -1.8234 -1.2158 -0.9813 25205TIP3 OH237123 4.098 3.999 1.273 1.1648 -0.3406 0.0846 25205TIP3 H137124 4.018 3.993 1.326 1.6121 0.4929 0.8786 25205TIP3 H237125 4.066 4.010 1.183 0.3885 -0.7487 0.2995 25206TIP3 OH237126 3.823 4.542 8.904 0.0015 0.3483 0.0987 25206TIP3 H137127 3.885 4.476 8.873 0.2570 1.2395 -1.4005 25206TIP3 H237128 3.778 4.501 8.978 0.1151 -1.4954 -0.8164 25207TIP3 OH237129 7.385 0.156 8.041 -0.7690 0.1283 -0.1712 25207TIP3 H137130 7.436 0.142 7.962 0.7876 0.7045 0.7024 25207TIP3 H237131 7.421 0.235 8.080 -1.4337 -0.1980 1.1724 25208TIP3 OH237132 6.967 8.027 0.103 0.5892 -0.0765 -0.1181 25208TIP3 H137133 6.981 7.933 0.098 -0.6075 -0.2692 0.0938 25208TIP3 H237134 6.932 8.051 0.017 2.1828 0.4308 -0.6844 25209TIP3 OH237135 1.354 8.204 2.076 -0.3305 0.1814 0.1549 25209TIP3 H137136 1.290 8.156 2.024 -1.7518 1.2854 0.8200 25209TIP3 H237137 1.347 8.294 2.046 0.6998 0.3822 0.4745 25210TIP3 OH237138 2.990 7.715 9.758 -0.3043 -0.5528 0.5542 25210TIP3 H137139 2.967 7.708 9.666 2.2542 -0.3319 -0.1700 25210TIP3 H237140 2.997 7.625 9.788 0.4528 -0.6535 0.0840 25211TIP3 OH237141 4.778 11.627 7.918 0.4091 -0.1377 -0.4178 25211TIP3 H137142 4.798 11.721 7.917 0.3944 -0.0778 1.5094 25211TIP3 H237143 4.856 11.587 7.956 0.2163 -0.8663 -0.7723 25212TIP3 OH237144 7.446 10.868 10.950 0.1705 -0.1911 0.1637 25212TIP3 H137145 7.465 10.947 11.000 1.0299 -1.4007 1.8200 25212TIP3 H237146 7.529 10.843 10.911 0.0480 -0.6184 0.1689 25213TIP3 OH237147 3.779 1.912 3.298 0.1361 -0.1890 -0.1636 25213TIP3 H137148 3.790 1.821 3.325 3.1447 0.8070 2.6185 25213TIP3 H237149 3.792 1.910 3.203 0.4341 -2.6336 -0.1301 25214TIP3 OH237150 8.363 2.710 0.453 0.5250 -0.2707 0.4390 25214TIP3 H137151 8.271 2.687 0.459 0.6310 -0.7822 0.1484 25214TIP3 H237152 8.364 2.793 0.406 0.1682 0.1263 1.1176 25215TIP3 OH237153 0.296 2.440 0.420 -0.0526 -0.7362 -0.3864 25215TIP3 H137154 0.310 2.439 0.325 -3.5374 0.5715 -1.0399 25215TIP3 H237155 0.240 2.365 0.437 -0.0492 -0.5446 0.5335 25216TIP3 OH237156 11.444 6.164 10.527 -0.6821 -0.1510 0.1408 25216TIP3 H137157 11.369 6.112 10.556 -0.9478 -0.6700 -1.3831 25216TIP3 H237158 11.462 6.132 10.439 0.2765 1.1375 -0.1498 25217TIP3 OH237159 10.286 7.027 1.459 0.2483 0.6759 -1.0001 25217TIP3 H137160 10.264 7.004 1.368 3.3834 -0.6295 -1.5713 25217TIP3 H237161 10.338 7.107 1.452 -2.6176 2.8181 0.1368 25218TIP3 OH237162 3.109 10.616 2.928 0.5358 0.0829 -0.2304 25218TIP3 H137163 3.084 10.692 2.981 2.2353 0.0883 0.6436 25218TIP3 H237164 3.066 10.542 2.972 0.3306 0.3213 -0.0227 25219TIP3 OH237165 11.326 5.461 9.740 0.3782 -0.4313 0.3751 25219TIP3 H137166 11.299 5.538 9.691 -3.0230 -1.8154 -0.1726 25219TIP3 H237167 11.303 5.481 9.831 -0.5462 -0.7999 0.2263 25220TIP3 OH237168 4.517 7.385 10.440 0.0508 0.5418 -0.7695 25220TIP3 H137169 4.511 7.290 10.443 -0.1786 0.5223 -1.6121 25220TIP3 H237170 4.489 7.408 10.352 1.8282 1.2700 -1.1832 25221TIP3 OH237171 3.012 8.377 9.374 -0.2898 0.3427 0.6084 25221TIP3 H137172 2.950 8.376 9.301 1.0058 -0.5601 -0.5333 25221TIP3 H237173 3.096 8.398 9.333 0.7113 -1.5118 1.6069 25222TIP3 OH237174 5.511 7.319 2.013 -0.2011 -0.2128 0.2533 25222TIP3 H137175 5.435 7.261 2.009 -0.8610 0.6400 0.1185 25222TIP3 H237176 5.586 7.260 2.018 -0.9707 -1.1480 3.1200 25223TIP3 OH237177 5.205 7.519 11.015 -0.5660 0.3374 0.2981 25223TIP3 H137178 5.288 7.566 11.019 -0.0903 -0.4688 0.1113 25223TIP3 H237179 5.228 7.433 10.977 -1.4331 0.0106 0.4991 25224TIP3 OH237180 8.352 8.900 9.843 -0.4022 0.0287 -0.7273 25224TIP3 H137181 8.393 8.817 9.820 -0.0700 0.0558 -0.2373 25224TIP3 H237182 8.285 8.913 9.776 1.0355 0.4639 -2.1375 25225TIP3 OH237183 8.923 7.478 0.980 0.1967 -0.3785 -0.4525 25225TIP3 H137184 8.917 7.387 1.009 -0.9202 -0.2507 -0.2029 25225TIP3 H237185 8.858 7.524 1.034 -0.6936 0.1913 -1.9577 25226TIP3 OH237186 3.694 6.789 3.077 0.4826 -0.3036 -0.2622 25226TIP3 H137187 3.762 6.850 3.047 0.9436 -0.9741 -0.6182 25226TIP3 H237188 3.736 6.738 3.146 -0.6422 1.3836 1.7836 25227TIP3 OH237189 1.159 4.665 9.513 -0.8990 0.0438 -0.6706 25227TIP3 H137190 1.074 4.622 9.510 -1.3229 0.6992 0.9310 25227TIP3 H237191 1.176 4.678 9.606 -0.1798 2.1370 -1.0490 25228TIP3 OH237192 3.923 8.679 1.851 -0.1707 0.6831 0.2059 25228TIP3 H137193 4.002 8.633 1.823 0.2661 1.9497 -0.7194 25228TIP3 H237194 3.895 8.729 1.775 -3.2243 -1.4473 -0.2442 25229TIP3 OH237195 3.755 2.013 1.764 0.3281 -0.7335 0.1600 25229TIP3 H137196 3.758 1.941 1.700 -1.1840 -1.4112 0.7897 25229TIP3 H237197 3.670 2.002 1.808 0.1672 1.3017 0.4577 25230TIP3 OH237198 7.545 9.521 2.916 0.8510 -0.0404 -0.0194 25230TIP3 H137199 7.533 9.555 3.005 0.0691 0.7996 -0.4317 25230TIP3 H237200 7.456 9.499 2.887 0.7463 2.0716 -1.5104 25231TIP3 OH237201 1.056 5.547 10.844 -0.4141 -0.0251 -0.8133 25231TIP3 H137202 0.983 5.602 10.813 -0.5763 -0.3723 -1.0496 25231TIP3 H237203 1.115 5.609 10.888 -0.6918 0.3099 -0.9037 25232TIP3 OH237204 9.687 5.039 2.936 0.0065 -0.5173 0.0033 25232TIP3 H137205 9.613 5.029 2.876 -0.7359 -1.1252 0.9696 25232TIP3 H237206 9.687 4.958 2.987 1.6560 -0.7283 -0.2969 25233TIP3 OH237207 11.226 10.476 0.152 -0.1061 -0.8589 -0.1562 25233TIP3 H137208 11.133 10.455 0.141 0.0368 -0.3886 -2.9535 25233TIP3 H237209 11.228 10.570 0.167 -0.1461 -1.1895 2.3998 25234TIP3 OH237210 10.817 11.565 2.070 0.2047 0.3353 -0.2207 25234TIP3 H137211 10.887 11.500 2.083 -1.0278 -1.0923 -0.4815 25234TIP3 H237212 10.755 11.522 2.011 -1.5577 1.0299 1.0357 25235TIP3 OH237213 4.497 3.914 0.529 -0.0657 -0.2515 -0.4914 25235TIP3 H137214 4.561 3.985 0.524 1.4028 -1.5532 -1.4208 25235TIP3 H237215 4.547 3.839 0.560 -1.7761 -0.7172 1.3432 25236TIP3 OH237216 4.242 3.741 10.372 0.5444 0.1301 0.6898 25236TIP3 H137217 4.288 3.802 10.315 -0.5026 0.0500 -0.2550 25236TIP3 H237218 4.296 3.661 10.370 0.2837 -0.0298 -0.5584 25237TIP3 OH237219 6.787 9.534 9.006 0.2166 0.0721 -0.5955 25237TIP3 H137220 6.808 9.488 9.087 -0.3560 -1.5246 -1.3060 25237TIP3 H237221 6.808 9.626 9.024 -0.3632 -0.1520 1.5097 25238TIP3 OH237222 4.322 7.173 9.476 0.0466 -0.1886 -0.5936 25238TIP3 H137223 4.369 7.211 9.401 0.8093 -0.4387 -0.2495 25238TIP3 H237224 4.234 7.209 9.469 0.9926 2.5884 0.3280 25239TIP3 OH237225 1.219 8.182 2.660 0.0691 0.2985 -0.1811 25239TIP3 H137226 1.175 8.108 2.703 -0.1795 1.2125 1.1871 25239TIP3 H237227 1.218 8.252 2.726 2.3780 0.7852 -0.5822 25240TIP3 OH237228 2.391 10.068 2.526 0.0096 -0.4400 0.0621 25240TIP3 H137229 2.403 10.004 2.595 0.6066 1.5685 1.9576 25240TIP3 H237230 2.297 10.070 2.510 0.0374 -2.2269 -0.5831 25241TIP3 OH237231 1.855 10.470 10.233 0.1799 -0.3080 0.6303 25241TIP3 H137232 1.900 10.395 10.193 -0.7784 -0.7384 0.3242 25241TIP3 H237233 1.921 10.509 10.291 0.8138 -1.1561 0.5113 25242TIP3 OH237234 0.453 6.289 9.330 0.0498 -0.0169 0.3187 25242TIP3 H137235 0.506 6.329 9.399 -0.3206 0.5134 0.2991 25242TIP3 H237236 0.363 6.308 9.354 -0.2379 -2.2904 1.1969 25243TIP3 OH237237 6.926 1.307 1.575 0.0602 -0.2323 -0.3993 25243TIP3 H137238 6.917 1.388 1.625 -2.9895 -1.0431 0.6132 25243TIP3 H237239 6.889 1.329 1.489 0.5651 -0.1710 -0.5995 25244TIP3 OH237240 7.864 1.050 0.694 0.1969 0.0139 0.2340 25244TIP3 H137241 7.805 1.119 0.726 -1.4382 -1.0947 -0.2337 25244TIP3 H237242 7.884 0.998 0.771 -2.3888 -1.6787 -0.1257 25245TIP3 OH237243 10.653 7.277 0.953 0.3964 0.1517 -0.0467 25245TIP3 H137244 10.677 7.369 0.961 -1.7979 0.7225 0.7646 25245TIP3 H237245 10.722 7.230 0.999 0.1769 1.6413 1.9355 25246TIP3 OH237246 0.184 11.492 0.509 -0.3515 -0.4854 0.0184 25246TIP3 H137247 0.119 11.480 0.578 -0.6566 -1.2790 -0.3961 25246TIP3 H237248 0.268 11.495 0.556 -0.7072 0.9616 0.5874 25247TIP3 OH237249 7.857 2.606 2.365 -0.0923 0.4158 -0.2527 25247TIP3 H137250 7.918 2.670 2.403 -2.4541 1.5521 1.8940 25247TIP3 H237251 7.889 2.521 2.396 0.4391 0.9745 0.7788 25248TIP3 OH237252 0.329 9.077 10.051 -0.8701 -0.2826 0.6758 25248TIP3 H137253 0.406 9.118 10.089 0.6795 0.6706 -3.0172 25248TIP3 H237254 0.357 8.989 10.026 0.3753 1.0715 -3.6055 25249TIP3 OH237255 8.631 12.123 1.507 -0.1284 0.0676 -0.2675 25249TIP3 H137256 8.621 0.051 1.512 0.1734 0.1099 -0.4448 25249TIP3 H237257 8.642 12.106 1.414 1.0082 -0.0142 -0.1329 25250TIP3 OH237258 8.070 3.298 10.682 -0.1164 -0.1139 0.5631 25250TIP3 H137259 7.982 3.272 10.654 -0.9387 1.9756 0.9976 25250TIP3 H237260 8.116 3.318 10.601 0.0651 -1.3792 0.3199 25251TIP3 OH237261 7.283 2.595 2.905 -0.4538 -0.1739 0.4458 25251TIP3 H137262 7.216 2.649 2.946 0.8859 2.6314 -0.7963 25251TIP3 H237263 7.341 2.658 2.861 0.5433 -2.7110 -2.1826 25252TIP3 OH237264 1.021 4.044 9.062 0.0947 -0.2060 0.2442 25252TIP3 H137265 1.016 4.138 9.042 1.4394 0.0502 0.9797 25252TIP3 H237266 0.975 4.002 8.990 -2.2008 1.0972 0.8460 25253TIP3 OH237267 4.100 8.472 0.523 -0.0441 1.1288 0.5900 25253TIP3 H137268 4.066 8.395 0.477 -1.1682 0.7267 2.0102 25253TIP3 H237269 4.069 8.546 0.472 -0.2411 0.6742 0.0374 25254TIP3 OH237270 5.371 1.557 8.898 -0.5557 -0.2171 -0.0052 25254TIP3 H137271 5.433 1.558 8.972 0.3010 0.6617 -0.7051 25254TIP3 H237272 5.316 1.633 8.912 -0.6129 -0.2431 -0.0912 25255TIP3 OH237273 5.966 11.156 10.836 0.4168 -0.8515 -0.2889 25255TIP3 H137274 6.055 11.150 10.871 0.3273 -1.2593 -0.1245 25255TIP3 H237275 5.963 11.241 10.792 1.5483 -1.6855 -2.0849 25256TIP3 OH237276 9.211 0.058 7.437 0.2621 0.0018 0.1110 25256TIP3 H137277 9.215 0.100 7.523 -0.5044 1.3131 -0.4642 25256TIP3 H237278 9.263 0.115 7.381 1.5005 -1.3295 -0.1311 25257TIP3 OH237279 7.848 7.706 7.933 0.0846 -0.8504 -0.7728 25257TIP3 H137280 7.924 7.674 7.885 1.3567 1.3347 -0.3663 25257TIP3 H237281 7.812 7.775 7.877 -0.1147 -0.2131 0.1255 25258TIP3 OH237282 4.655 2.798 4.062 -0.0298 -0.5291 -0.6027 25258TIP3 H137283 4.607 2.876 4.090 -0.3904 -0.8435 -0.3404 25258TIP3 H237284 4.676 2.752 4.143 -0.2339 -0.9498 -0.7865 25259TIP3 OH237285 11.788 8.068 0.567 0.3062 0.3315 -0.0996 25259TIP3 H137286 11.873 8.091 0.529 1.0332 -0.0518 1.2197 25259TIP3 H237287 11.741 8.151 0.575 0.1622 0.4264 -1.7181 25260TIP3 OH237288 5.643 9.590 2.040 -0.8957 0.1619 -0.4241 25260TIP3 H137289 5.689 9.598 2.123 -1.6097 -0.4055 0.0393 25260TIP3 H237290 5.566 9.646 2.050 -0.5696 0.7221 -1.0091 25261TIP3 OH237291 9.890 11.039 8.695 -0.4297 -0.1841 -0.0741 25261TIP3 H137292 9.980 11.043 8.663 -0.6265 -0.2137 -0.6394 25261TIP3 H237293 9.894 11.079 8.781 0.1692 -0.3899 0.0022 25262TIP3 OH237294 7.236 3.865 1.020 0.3024 0.3729 -0.3038 25262TIP3 H137295 7.323 3.905 1.023 -0.7742 2.8630 0.4291 25262TIP3 H237296 7.199 3.895 0.937 -0.7847 1.5184 0.5692 25263TIP3 OH237297 3.800 1.645 3.398 -0.5378 0.0353 0.9121 25263TIP3 H137298 3.722 1.677 3.444 0.4794 1.0089 1.9915 25263TIP3 H237299 3.814 1.557 3.433 -0.6410 0.1885 1.3363 25264TIP3 OH237300 3.936 9.892 9.303 0.5356 -0.2135 -0.3131 25264TIP3 H137301 3.941 9.890 9.207 -0.4270 2.1412 -0.4916 25264TIP3 H237302 3.938 9.985 9.325 -2.1227 -0.4918 1.7276 25265TIP3 OH237303 6.015 7.151 10.593 -0.0746 -0.0539 -0.1570 25265TIP3 H137304 6.062 7.089 10.648 -0.1119 0.0292 -0.0307 25265TIP3 H237305 5.961 7.201 10.654 -1.0289 -0.7599 -0.3810 25266TIP3 OH237306 5.962 8.763 0.840 -0.1130 -0.7510 0.1615 25266TIP3 H137307 5.954 8.858 0.829 -0.1962 -0.9618 -2.0905 25266TIP3 H237308 6.042 8.752 0.892 -0.2295 0.5455 0.6549 25267TIP3 OH237309 5.067 10.231 0.145 -0.2188 0.2408 -0.2581 25267TIP3 H137310 5.083 10.137 0.150 0.0223 0.2881 -0.1345 25267TIP3 H237311 5.148 10.271 0.176 -0.2195 0.4921 -0.5737 25268TIP3 OH237312 8.252 0.540 8.258 -0.2346 -0.4710 -0.7141 25268TIP3 H137313 8.300 0.556 8.340 -1.5818 -0.1903 0.0437 25268TIP3 H237314 8.195 0.616 8.249 0.5452 -0.0435 -2.4238 25269TIP3 OH237315 8.395 11.789 1.993 0.0457 0.1532 -0.1609 25269TIP3 H137316 8.456 11.762 1.924 1.1019 -0.8353 1.1190 25269TIP3 H237317 8.332 11.718 1.999 -0.1127 0.2912 -0.1712 25270TIP3 OH237318 11.106 4.718 10.049 -0.4179 -0.0009 -0.0824 25270TIP3 H137319 11.143 4.725 10.137 -0.0580 -1.9684 -0.0307 25270TIP3 H237320 11.143 4.637 10.014 -1.5952 0.0597 -1.5528 25271TIP3 OH237321 0.062 3.537 1.524 -0.4036 0.1168 0.0293 25271TIP3 H137322 0.036 3.505 1.610 0.0806 -0.7721 -0.1464 25271TIP3 H237323 0.134 3.597 1.542 0.5370 -1.0086 0.1802 25272TIP3 OH237324 1.061 3.169 10.303 -0.4861 -0.0381 -0.4492 25272TIP3 H137325 0.999 3.207 10.240 -0.1440 0.0061 -0.7562 25272TIP3 H237326 1.023 3.191 10.389 -2.2243 -2.1428 -0.6046 25273TIP3 OH237327 4.449 6.316 10.400 0.1871 0.0170 -0.2057 25273TIP3 H137328 4.420 6.291 10.312 -0.0160 1.8540 -0.7052 25273TIP3 H237329 4.538 6.282 10.406 0.4748 0.4908 -1.4223 25274TIP3 OH237330 7.544 9.438 1.647 -0.4038 0.6067 -0.9027 25274TIP3 H137331 7.452 9.412 1.643 -0.2037 -0.6657 1.4039 25274TIP3 H237332 7.547 9.505 1.716 0.5181 -0.0561 -0.2728 25275TIP3 OH237333 0.523 3.360 11.002 0.0607 -0.1955 1.0987 25275TIP3 H137334 0.577 3.426 11.047 2.3480 -1.9656 1.1501 25275TIP3 H237335 0.444 3.353 11.055 -1.0382 3.5666 0.2143 25276TIP3 OH237336 5.712 4.869 8.031 0.5505 -0.3946 0.6080 25276TIP3 H137337 5.740 4.794 8.084 -0.9022 -1.1527 0.3538 25276TIP3 H237338 5.793 4.918 8.014 1.2403 -0.8004 2.4676 25277TIP3 OH237339 0.516 0.700 9.340 0.8180 0.1498 0.1555 25277TIP3 H137340 0.482 0.662 9.421 -0.2754 1.8807 0.5811 25277TIP3 H237341 0.584 0.639 9.311 -0.7536 -2.0452 0.7922 25278TIP3 OH237342 1.418 1.113 2.900 0.0652 -0.4493 0.1250 25278TIP3 H137343 1.438 1.204 2.925 -2.8406 0.4716 -0.5631 25278TIP3 H237344 1.485 1.091 2.835 -0.9378 2.3892 -2.0632 25279TIP3 OH237345 3.957 10.240 8.320 -0.0348 -0.3598 0.3200 25279TIP3 H137346 3.963 10.163 8.377 0.8679 0.2263 1.0426 25279TIP3 H237347 3.992 10.210 8.236 -0.8578 -1.0745 0.2149 25280TIP3 OH237348 3.769 9.802 2.361 0.2813 -0.3902 -0.2326 25280TIP3 H137349 3.787 9.720 2.316 -1.7611 -0.8010 -0.3888 25280TIP3 H237350 3.842 9.812 2.422 0.2487 -2.6602 0.2622 25281TIP3 OH237351 9.742 6.801 7.490 0.2817 0.0304 0.4819 25281TIP3 H137352 9.800 6.806 7.414 0.8541 -0.4914 0.8785 25281TIP3 H237353 9.725 6.893 7.514 0.4448 0.1896 -0.0082 25282TIP3 OH237354 9.282 10.961 2.134 -0.0843 -0.0462 0.3593 25282TIP3 H137355 9.276 10.869 2.160 -1.9721 -0.1595 -0.3284 25282TIP3 H237356 9.364 10.992 2.173 0.3362 -1.8732 1.0182 25283TIP3 OH237357 2.053 2.666 2.690 -0.5791 -0.4139 -0.2129 25283TIP3 H137358 2.132 2.639 2.644 -0.6103 -0.3468 -0.3064 25283TIP3 H237359 2.081 2.738 2.746 -0.9951 1.0887 -1.8480 25284TIP3 OH237360 7.937 7.816 0.280 -0.3729 0.0877 -0.4754 25284TIP3 H137361 7.846 7.833 0.303 -0.1431 -0.2496 0.7846 25284TIP3 H237362 7.972 7.902 0.257 -1.0838 0.1679 -1.2918 25285TIP3 OH237363 11.159 2.612 7.131 0.3641 -0.0612 -0.1895 25285TIP3 H137364 11.149 2.707 7.123 -2.6334 -0.0727 1.7856 25285TIP3 H237365 11.148 2.579 7.042 0.6783 1.3904 -0.7912 25286TIP3 OH237366 5.276 1.280 8.753 -0.5115 0.2979 -0.1762 25286TIP3 H137367 5.317 1.268 8.667 -1.9425 0.1747 -0.8730 25286TIP3 H237368 5.264 1.375 8.761 0.1453 0.3588 0.1565 25287TIP3 OH237369 11.431 8.741 1.301 -0.4396 -0.4008 0.0583 25287TIP3 H137370 11.476 8.728 1.385 -0.2204 0.6724 0.1200 25287TIP3 H237371 11.391 8.656 1.283 0.5064 -1.0058 0.6597 25288TIP3 OH237372 9.258 6.668 9.035 -0.1904 -0.6092 0.2201 25288TIP3 H137373 9.169 6.633 9.030 -0.5152 0.2292 -0.0245 25288TIP3 H237374 9.299 6.640 8.952 -0.4954 -0.2810 -0.0430 25289TIP3 OH237375 4.045 2.262 2.349 -0.2323 -0.4413 0.0530 25289TIP3 H137376 4.040 2.286 2.257 -1.6234 0.8357 0.4126 25289TIP3 H237377 4.030 2.168 2.351 -0.7130 -0.3990 -0.9955 25290TIP3 OH237378 2.182 2.364 8.432 -0.6270 -0.3584 -0.2612 25290TIP3 H137379 2.245 2.296 8.457 0.7319 1.3611 1.3119 25290TIP3 H237380 2.236 2.442 8.418 -2.3622 1.1102 0.7765 25291TIP3 OH237381 1.730 4.129 2.564 -0.2070 -0.0529 -0.6231 25291TIP3 H137382 1.640 4.155 2.585 0.1731 -0.1741 1.2956 25291TIP3 H237383 1.758 4.076 2.639 2.0289 1.3597 -0.3715 25292TIP3 OH237384 8.851 1.354 8.999 0.4600 -0.2035 0.3429 25292TIP3 H137385 8.937 1.366 8.958 -1.1334 0.7840 -3.0759 25292TIP3 H237386 8.800 1.307 8.934 -1.8038 -0.2142 2.0187 25293TIP3 OH237387 0.908 4.101 10.657 -0.2772 -0.3901 -0.2327 25293TIP3 H137388 0.848 4.175 10.672 0.4456 -0.0419 1.1856 25293TIP3 H237389 0.970 4.107 10.730 -0.6925 -2.9114 0.4064 25294TIP3 OH237390 1.144 5.693 7.397 0.1963 0.4061 -0.3290 25294TIP3 H137391 1.069 5.698 7.337 0.4574 0.3394 -0.6652 25294TIP3 H237392 1.216 5.662 7.342 0.4142 0.2518 0.0442 25295TIP3 OH237393 0.133 7.693 0.000 0.5035 -0.1243 0.5159 25295TIP3 H137394 0.102 7.783 11.056 0.8749 -0.1890 -1.1778 25295TIP3 H237395 0.170 7.692 0.088 -0.6942 1.0074 1.0731 25296TIP3 OH237396 7.405 0.209 10.445 -0.2021 -0.8120 0.3690 25296TIP3 H137397 7.322 0.175 10.411 0.8758 -3.6393 0.2404 25296TIP3 H237398 7.439 0.263 10.374 -1.6382 -0.0887 0.1974 25297TIP3 OH237399 0.269 11.627 8.989 -0.1365 0.2160 -0.0197 25297TIP3 H137400 0.221 11.550 8.959 2.0148 -0.6701 -1.3828 25297TIP3 H237401 0.353 11.593 9.019 -0.7783 1.5131 3.8216 25298TIP3 OH237402 4.335 11.934 3.207 -0.0245 0.0517 0.1506 25298TIP3 H137403 4.343 11.900 3.117 -0.2767 -0.5301 0.3437 25298TIP3 H237404 4.350 12.028 3.198 -0.6061 0.0831 -0.5886 25299TIP3 OH237405 6.631 10.926 10.475 -0.2993 0.6373 0.5506 25299TIP3 H137406 6.579 10.968 10.407 0.2796 2.5316 1.2169 25299TIP3 H237407 6.600 10.835 10.476 -1.8802 1.1127 -0.6955 25300TIP3 OH237408 4.517 5.313 4.074 -0.0972 -0.0478 0.0672 25300TIP3 H137409 4.476 5.227 4.082 0.1613 -0.2752 -0.9850 25300TIP3 H237410 4.588 5.301 4.011 -1.6435 1.4922 -2.1100 25301TIP3 OH237411 3.215 8.147 2.941 0.3865 -0.2255 0.0195 25301TIP3 H137412 3.194 8.212 2.874 0.2408 0.2205 0.4835 25301TIP3 H237413 3.169 8.068 2.914 0.6142 -0.1566 -0.5894 25302TIP3 OH237414 4.356 1.001 9.546 0.3133 -0.0546 0.4600 25302TIP3 H137415 4.426 0.944 9.516 1.0657 2.0910 -2.2747 25302TIP3 H237416 4.392 1.090 9.538 -2.6538 1.1428 -1.1557 25303TIP3 OH237417 1.896 0.194 3.462 0.0942 1.0472 0.9496 25303TIP3 H137418 1.934 0.178 3.549 -2.2472 0.7777 2.0042 25303TIP3 H237419 1.916 0.116 3.412 0.0021 0.4505 1.8184 25304TIP3 OH237420 9.630 0.101 8.150 0.3267 -0.2178 -0.4354 25304TIP3 H137421 9.599 0.023 8.103 -0.5803 -0.0086 -0.2011 25304TIP3 H237422 9.700 0.135 8.094 0.3890 -0.9072 -0.7978 25305TIP3 OH237423 4.679 2.629 1.866 0.3052 -0.2783 0.3056 25305TIP3 H137424 4.600 2.682 1.867 1.0931 0.9450 0.8474 25305TIP3 H237425 4.717 2.644 1.779 -0.2098 -1.1288 -0.0778 25306TIP3 OH237426 11.301 6.607 2.035 0.2193 -0.2819 -0.7666 25306TIP3 H137427 11.323 6.692 2.074 1.8190 -0.8322 -0.3801 25306TIP3 H237428 11.294 6.624 1.941 -0.9143 0.5257 -0.5596 25307TIP3 OH237429 12.158 2.765 10.041 0.1500 -0.0839 0.0761 25307TIP3 H137430 12.122 2.771 9.952 0.0868 -0.1355 0.0984 25307TIP3 H237431 0.085 2.771 10.029 0.0801 2.3884 0.1962 25308TIP3 OH237432 8.835 5.453 9.387 -0.1812 0.0175 0.2871 25308TIP3 H137433 8.740 5.449 9.394 -0.2634 0.8867 -0.1092 25308TIP3 H237434 8.868 5.399 9.459 -0.9629 -2.0832 -0.8272 25309TIP3 OH237435 1.408 11.452 4.211 0.0841 0.5745 -0.5472 25309TIP3 H137436 1.408 11.426 4.119 -0.0523 2.8485 -1.2640 25309TIP3 H237437 1.412 11.370 4.260 1.1632 -0.6526 -2.5751 25310TIP3 OH237438 10.005 0.238 1.392 0.2389 -0.0483 -0.1141 25310TIP3 H137439 9.944 0.166 1.404 1.4251 -1.0392 0.0854 25310TIP3 H237440 10.033 0.261 1.481 -0.8331 1.3208 -0.0844 25311TIP3 OH237441 2.546 2.592 10.911 -0.4879 -0.4931 -0.2440 25311TIP3 H137442 2.540 2.683 10.939 1.0329 -0.4685 0.1401 25311TIP3 H237443 2.470 2.578 10.855 1.3544 2.3027 -3.8585 25312TIP3 OH237444 7.223 9.725 2.680 -0.2844 -0.0755 0.0312 25312TIP3 H137445 7.303 9.700 2.634 -0.6119 1.7641 -1.6704 25312TIP3 H237446 7.232 9.685 2.767 2.5297 0.1752 -0.0520 25313TIP3 OH237447 12.087 8.531 1.075 1.1774 0.1429 0.0585 25313TIP3 H137448 12.102 8.608 1.128 1.5311 -0.1859 0.4414 25313TIP3 H237449 11.994 8.535 1.052 1.0064 0.2518 0.7580 25314TIP3 OH237450 9.520 7.028 10.639 -0.4265 -0.0918 -0.1781 25314TIP3 H137451 9.585 6.973 10.595 -0.0047 0.1520 0.1476 25314TIP3 H237452 9.441 6.973 10.641 -0.2529 -0.3661 -0.6211 25315TIP3 OH237453 2.714 7.418 9.781 0.8025 -0.4395 -0.6224 25315TIP3 H137454 2.647 7.424 9.712 0.5504 -0.3895 -0.3744 25315TIP3 H237455 2.767 7.342 9.757 -0.5897 -1.7516 0.2714 25316TIP3 OH237456 4.301 7.030 9.720 0.5414 -0.0529 0.4340 25316TIP3 H137457 4.234 7.052 9.785 1.6067 0.7706 1.2832 25316TIP3 H237458 4.277 7.080 9.643 -0.4598 -0.6621 0.3240 25317TIP3 OH237459 2.655 4.089 1.605 0.2155 -0.4400 -0.3412 25317TIP3 H137460 2.605 4.049 1.676 -1.8547 0.2304 -1.3455 25317TIP3 H237461 2.658 4.022 1.537 1.2980 -0.7093 -0.0475 25318TIP3 OH237462 4.367 10.457 0.659 -0.4895 0.1225 -0.3004 25318TIP3 H137463 4.381 10.370 0.622 -1.0308 0.2606 -0.8394 25318TIP3 H237464 4.455 10.487 0.683 -0.4672 -1.4026 1.8265 25319TIP3 OH237465 10.229 10.686 7.768 0.0631 0.6055 -0.6244 25319TIP3 H137466 10.149 10.634 7.776 1.0554 -0.8395 0.4255 25319TIP3 H237467 10.224 10.724 7.681 -0.0734 -2.4805 -2.1132 25320TIP3 OH237468 11.415 3.155 8.565 -0.0561 -0.2377 0.4844 25320TIP3 H137469 11.383 3.142 8.476 -1.6324 0.3444 0.9424 25320TIP3 H237470 11.470 3.078 8.582 -0.4666 -0.8025 -0.6632 25321TIP3 OH237471 10.733 5.294 9.826 0.3443 -0.0346 0.3001 25321TIP3 H137472 10.735 5.389 9.820 1.3326 -0.1148 -1.3293 25321TIP3 H237473 10.788 5.273 9.901 -0.2639 0.6874 0.9548 25322TIP3 OH237474 0.477 3.035 10.733 0.3381 -0.0375 -0.3847 25322TIP3 H137475 0.557 2.984 10.718 1.1509 1.3037 -0.7586 25322TIP3 H237476 0.507 3.117 10.771 -1.0211 -0.1233 0.9517 25323TIP3 OH237477 0.791 2.224 8.464 -0.1349 -0.7914 -0.2639 25323TIP3 H137478 0.784 2.226 8.559 1.0496 -0.1039 -0.1708 25323TIP3 H237479 0.789 2.316 8.438 3.0488 -0.7111 -0.5724 25324TIP3 OH237480 5.597 2.919 9.595 -0.1016 0.7551 0.0385 25324TIP3 H137481 5.614 2.965 9.513 -1.3787 -1.7062 -1.7311 25324TIP3 H237482 5.676 2.866 9.609 -0.8751 -0.6955 -0.9811 25325TIP3 OH237483 1.910 9.862 0.537 0.0091 -0.0375 0.2556 25325TIP3 H137484 1.961 9.916 0.598 1.6788 -1.4185 0.1832 25325TIP3 H237485 1.826 9.849 0.580 0.7674 -0.0937 1.7882 25326TIP3 OH237486 10.677 3.029 3.365 0.2378 -0.0202 -0.4275 25326TIP3 H137487 10.671 3.056 3.457 -1.2131 -0.7394 -0.2789 25326TIP3 H237488 10.759 2.980 3.359 -0.1392 -0.8367 0.7391 25327TIP3 OH237489 1.843 2.592 8.936 -0.2648 -0.4501 0.0835 25327TIP3 H137490 1.765 2.560 8.891 0.0087 -0.6286 -0.2721 25327TIP3 H237491 1.811 2.623 9.021 -1.0189 1.1062 -0.7230 25328TIP3 OH237492 2.051 12.140 2.121 0.5545 -0.5213 -0.2344 25328TIP3 H137493 2.122 12.138 2.185 1.0738 1.7314 -0.6722 25328TIP3 H237494 2.059 12.056 2.074 1.9506 -0.9645 0.7203 25329TIP3 OH237495 5.297 5.335 0.159 0.0250 0.4581 0.0826 25329TIP3 H137496 5.370 5.355 0.217 0.8999 0.2172 -0.9130 25329TIP3 H237497 5.305 5.397 0.087 -0.3142 -0.0414 -0.3993 25330TIP3 OH237498 8.939 11.592 10.092 -0.2877 0.6869 -1.1974 25330TIP3 H137499 8.972 11.674 10.056 -0.2317 0.8687 -0.7372 25330TIP3 H237500 8.903 11.615 10.178 2.0480 -0.1605 0.1121 25331TIP3 OH237501 9.203 1.810 9.942 0.7340 -0.1326 0.3005 25331TIP3 H137502 9.278 1.760 9.974 0.0938 -2.2118 -1.2365 25331TIP3 H237503 9.128 1.751 9.952 -0.3110 1.0658 -0.2167 25332TIP3 OH237504 7.863 11.271 2.501 0.7183 0.1825 0.5272 25332TIP3 H137505 7.901 11.333 2.563 -1.8394 1.6688 0.7789 25332TIP3 H237506 7.878 11.185 2.540 -0.8573 1.0651 3.3634 25333TIP3 OH237507 11.728 9.384 9.013 -0.2487 -0.1931 -0.8811 25333TIP3 H137508 11.707 9.290 9.012 3.3968 -1.2063 -0.4143 25333TIP3 H237509 11.733 9.407 9.105 1.3099 -0.3028 -0.8996 25334TIP3 OH237510 2.959 11.964 2.747 -0.8524 0.2399 0.1384 25334TIP3 H137511 2.871 11.938 2.721 -1.2676 1.0944 0.6436 25334TIP3 H237512 2.993 12.014 2.673 -1.1474 0.6773 0.2903 25335TIP3 OH237513 3.858 6.550 9.473 0.8096 0.4622 0.3972 25335TIP3 H137514 3.943 6.534 9.514 -0.0978 -1.4093 1.6668 25335TIP3 H237515 3.794 6.533 9.542 -0.6325 1.9624 -0.4775 25336TIP3 OH237516 3.251 1.277 1.956 -0.5968 0.0244 0.0627 25336TIP3 H137517 3.229 1.363 1.921 -2.4332 -0.2739 0.4096 25336TIP3 H237518 3.253 1.220 1.880 0.4462 0.3197 -0.1452 25337TIP3 OH237519 11.212 0.129 9.919 0.0182 -0.1296 0.5151 25337TIP3 H137520 11.170 0.051 9.957 -0.5593 -0.1941 -0.2332 25337TIP3 H237521 11.209 0.114 9.825 -1.4942 1.4692 0.2555 25338TIP3 OH237522 6.995 3.782 9.574 -0.3916 0.3653 0.5165 25338TIP3 H137523 6.912 3.820 9.601 -1.5576 -1.0226 -0.9328 25338TIP3 H237524 7.003 3.805 9.482 0.6766 0.1857 0.5486 25339TIP3 OH237525 8.360 8.138 9.987 -0.0279 -0.6457 0.0296 25339TIP3 H137526 8.433 8.182 10.032 -0.1480 0.9646 -1.2389 25339TIP3 H237527 8.389 8.048 9.977 1.7333 -0.0846 -0.2784 25340TIP3 OH237528 9.054 11.178 1.071 -0.3817 0.3840 -0.2179 25340TIP3 H137529 8.983 11.183 1.135 -1.2413 0.5169 -1.1647 25340TIP3 H237530 9.080 11.269 1.057 -0.2412 0.3594 -0.1250 25341TIP3 OH237531 3.407 0.742 7.596 -0.5259 0.1856 0.3795 25341TIP3 H137532 3.385 0.816 7.538 1.3965 -0.1591 -0.8728 25341TIP3 H237533 3.330 0.733 7.653 -1.0773 2.7512 0.1815 25342TIP3 OH237534 11.837 11.887 0.600 -0.4848 -1.3345 -0.3574 25342TIP3 H137535 11.833 11.822 0.530 2.4349 -0.2181 -1.7100 25342TIP3 H237536 11.749 11.924 0.603 -0.8012 -1.5741 -3.3277 25343TIP3 OH237537 5.197 4.372 8.895 -0.2126 -0.2863 0.4668 25343TIP3 H137538 5.104 4.355 8.911 -0.5598 0.4919 -0.5811 25343TIP3 H237539 5.201 4.397 8.802 1.2198 -1.5731 0.1323 25344TIP3 OH237540 8.519 1.721 9.375 0.3020 -0.0838 0.3839 25344TIP3 H137541 8.539 1.806 9.336 0.3566 0.3921 1.4232 25344TIP3 H237542 8.437 1.736 9.422 1.3691 -0.0363 2.2881 25345TIP3 OH237543 0.354 2.759 10.779 -0.2066 -0.7298 -0.4901 25345TIP3 H137544 0.357 2.685 10.717 -0.8076 -0.1305 -1.2562 25345TIP3 H237545 0.356 2.837 10.723 -0.7923 -0.1757 0.2433 25346TIP3 OH237546 1.722 3.205 10.390 0.3472 -0.0940 0.2969 25346TIP3 H137547 1.753 3.219 10.479 -0.5373 -0.1363 0.6232 25346TIP3 H237548 1.782 3.256 10.335 0.5843 0.3559 0.9654 25347TIP3 OH237549 6.761 9.072 8.305 0.9006 0.3805 -0.0754 25347TIP3 H137550 6.674 9.113 8.310 0.1369 -1.2012 0.4042 25347TIP3 H237551 6.749 8.999 8.245 1.9727 0.2444 -0.1431 25348TIP3 OH237552 5.205 2.179 2.959 -0.2183 0.5934 0.0662 25348TIP3 H137553 5.164 2.105 2.914 1.6155 -0.8439 0.6427 25348TIP3 H237554 5.299 2.164 2.949 0.1973 2.3212 1.0627 25349TIP3 OH237555 9.628 2.666 0.084 -0.4493 0.6604 0.2878 25349TIP3 H137556 9.571 2.743 0.091 -1.4395 0.0190 -0.4605 25349TIP3 H237557 9.589 2.603 0.145 1.2168 1.2163 2.0329 25350TIP3 OH237558 3.538 8.191 2.085 0.7982 0.8320 0.2617 25350TIP3 H137559 3.620 8.196 2.133 1.5064 -0.8251 -0.6671 25350TIP3 H237560 3.551 8.118 2.024 -2.1030 -0.8776 1.5011 25351TIP3 OH237561 4.842 8.964 1.348 0.3779 -0.3021 -0.0406 25351TIP3 H137562 4.818 9.042 1.299 -0.8518 -1.1897 -0.8991 25351TIP3 H237563 4.864 8.996 1.435 -1.9191 0.8247 0.1977 25352TIP3 OH237564 5.309 8.447 10.786 -0.5865 -0.1780 0.0180 25352TIP3 H137565 5.352 8.378 10.837 0.2118 0.3425 0.0748 25352TIP3 H237566 5.300 8.409 10.698 -2.6760 -1.3663 0.6837 25353TIP3 OH237567 8.012 3.095 0.081 -0.1216 0.3297 -0.2192 25353TIP3 H137568 8.011 3.105 11.053 -1.0081 1.4052 -0.1176 25353TIP3 H237569 7.932 3.139 0.110 0.2587 0.2083 1.0330 25354TIP3 OH237570 3.112 10.863 9.149 0.0764 -0.6532 -0.0535 25354TIP3 H137571 3.059 10.935 9.182 1.3881 0.5409 -0.4696 25354TIP3 H237572 3.076 10.843 9.063 -1.1701 -1.4777 0.6168 25355TIP3 OH237573 4.106 4.549 11.038 -0.6791 0.1476 0.0052 25355TIP3 H137574 4.081 4.459 11.018 2.0037 -0.6841 -0.0586 25355TIP3 H237575 4.106 4.594 10.954 -3.0976 0.5699 0.1770 25356TIP3 OH237576 6.932 8.885 0.353 -0.3377 0.0686 0.0680 25356TIP3 H137577 6.940 8.949 0.282 -1.8830 -1.3957 -1.5330 25356TIP3 H237578 6.999 8.819 0.334 0.1747 0.3671 0.7922 25357TIP3 OH237579 6.532 10.065 0.264 -0.5394 -0.0554 0.7381 25357TIP3 H137580 6.456 10.120 0.280 0.0788 1.2717 -0.6387 25357TIP3 H237581 6.496 9.986 0.224 -1.1159 1.3823 -1.7853 25358TIP3 OH237582 8.414 0.237 2.511 0.1903 -0.6774 -0.8122 25358TIP3 H137583 8.425 0.322 2.468 -1.8042 0.6083 0.9795 25358TIP3 H237584 8.428 0.173 2.442 2.2104 1.0535 -2.1286 25359TIP3 OH237585 9.819 9.561 2.831 0.0335 0.2783 0.0183 25359TIP3 H137586 9.891 9.606 2.875 0.7490 -1.4916 0.7535 25359TIP3 H237587 9.752 9.552 2.898 -0.6313 1.3352 -0.4824 25360TIP3 OH237588 1.727 7.955 10.334 -0.2977 -0.2208 -0.0428 25360TIP3 H137589 1.638 7.919 10.325 0.1596 -1.3027 -0.4810 25360TIP3 H237590 1.780 7.902 10.274 0.4632 1.0884 -0.5748 25361TIP3 OH237591 9.174 2.629 1.597 0.1596 0.2499 0.0383 25361TIP3 H137592 9.178 2.662 1.687 0.7235 -0.6770 0.3657 25361TIP3 H237593 9.202 2.703 1.544 1.9262 0.1724 0.7963 25362TIP3 OH237594 5.646 6.314 10.094 0.3113 0.1820 0.0045 25362TIP3 H137595 5.625 6.373 10.022 -0.0170 0.3895 0.2677 25362TIP3 H237596 5.716 6.358 10.142 0.4698 0.0837 -0.1319 25363TIP3 OH237597 7.103 7.159 0.759 0.4190 0.1777 0.8028 25363TIP3 H137598 7.114 7.083 0.815 1.3788 -0.4188 -0.1532 25363TIP3 H237599 7.071 7.123 0.676 2.3342 0.5982 -0.1703 25364TIP3 OH237600 1.609 2.036 1.708 0.1115 -0.8054 -0.1832 25364TIP3 H137601 1.647 1.992 1.784 0.6693 -0.4800 -0.2688 25364TIP3 H237602 1.526 1.990 1.693 -0.0814 -0.7755 0.7093 25365TIP3 OH237603 4.256 3.784 0.877 0.0968 0.4788 -0.4050 25365TIP3 H137604 4.317 3.723 0.836 -0.0725 0.0544 -0.0225 25365TIP3 H237605 4.181 3.786 0.818 -0.4348 -0.6436 0.2010 25366TIP3 OH237606 11.266 11.852 11.058 -0.1156 -0.4319 0.2671 25366TIP3 H137607 11.223 11.834 10.974 0.6784 -0.2632 -0.1916 25366TIP3 H237608 11.339 11.791 11.061 0.2151 -0.0328 0.5561 25367TIP3 OH237609 11.614 10.083 9.259 -0.0464 -0.2157 -0.1260 25367TIP3 H137610 11.542 10.112 9.316 0.1781 0.9832 -0.4287 25367TIP3 H237611 11.667 10.027 9.315 -0.8115 -0.5281 0.3139 25368TIP3 OH237612 6.199 0.156 10.507 -0.0636 0.0904 -0.2052 25368TIP3 H137613 6.240 0.235 10.473 2.2495 -1.3865 -1.0775 25368TIP3 H237614 6.165 0.182 10.593 -1.1815 2.4929 -1.2842 25369TIP3 OH237615 3.908 7.990 2.754 0.5435 -0.2495 -0.2484 25369TIP3 H137616 3.910 8.024 2.843 2.9698 1.1573 -0.7631 25369TIP3 H237617 3.825 7.941 2.749 -0.7861 1.5584 2.0322 25370TIP3 OH237618 2.545 3.638 2.271 0.1980 -0.0755 -0.1111 25370TIP3 H137619 2.534 3.731 2.254 -0.0776 -0.4085 -1.9514 25370TIP3 H237620 2.471 3.596 2.226 1.0510 -1.2658 -0.4692 25371TIP3 OH237621 5.597 4.316 1.914 0.0456 -0.6840 -0.1170 25371TIP3 H137622 5.626 4.396 1.957 0.5516 -0.4678 -0.8453 25371TIP3 H237623 5.655 4.248 1.949 2.0046 -0.1365 -2.1095 25372TIP3 OH237624 10.678 5.904 0.782 -0.8514 0.0038 0.3052 25372TIP3 H137625 10.658 5.995 0.804 -0.8196 0.3233 -0.9300 25372TIP3 H237626 10.725 5.909 0.699 -2.0740 -1.2213 -0.5038 25373TIP3 OH237627 0.060 11.786 7.086 -0.1519 0.4315 -0.0514 25373TIP3 H137628 12.146 11.743 7.108 0.5282 -0.5546 0.6323 25373TIP3 H237629 0.061 11.788 6.990 -0.7952 0.1075 -0.0668 25374TIP3 OH237630 9.710 11.642 0.941 0.4059 0.1809 0.2542 25374TIP3 H137631 9.690 11.735 0.927 2.4252 1.6466 5.0141 25374TIP3 H237632 9.805 11.639 0.944 0.3479 -1.9341 0.8634 25375TIP3 OH237633 0.949 7.361 8.953 0.0438 0.6064 0.1530 25375TIP3 H137634 1.042 7.383 8.938 0.5036 0.9487 2.9589 25375TIP3 H237635 0.901 7.431 8.908 1.1050 0.4248 -1.3572 25376TIP3 OH237636 10.999 2.590 2.618 -0.0765 0.3523 -0.0210 25376TIP3 H137637 10.945 2.543 2.682 -0.3830 -0.6762 -0.9971 25376TIP3 H237638 10.958 2.677 2.611 -0.4527 0.2336 0.6463 25377TIP3 OH237639 10.924 9.084 10.106 -0.0147 -0.4720 -0.3989 25377TIP3 H137640 10.832 9.106 10.094 -0.1018 -1.3382 -1.5513 25377TIP3 H237641 10.971 9.164 10.085 -0.3386 -1.0103 -3.8923 25378TIP3 OH237642 11.588 0.863 9.539 -0.0567 -0.1896 -0.3108 25378TIP3 H137643 11.597 0.923 9.613 -0.4947 0.7827 -1.0306 25378TIP3 H237644 11.494 0.843 9.536 -0.1326 0.2256 -0.9335 25379TIP3 OH237645 3.958 3.679 9.509 0.5641 -0.0048 -0.0523 25379TIP3 H137646 4.052 3.669 9.525 0.4944 -0.8061 -0.1511 25379TIP3 H237647 3.951 3.700 9.416 0.5413 -1.6646 -0.4519 25380TIP3 OH237648 1.975 8.789 9.264 0.0581 -0.3595 0.4341 25380TIP3 H137649 2.008 8.878 9.254 2.0670 -1.2391 -1.6172 25380TIP3 H237650 1.950 8.762 9.176 -1.2781 -1.5748 1.1368 25381TIP3 OH237651 2.248 10.588 2.132 -0.6012 -0.1015 -0.0925 25381TIP3 H137652 2.177 10.652 2.145 -0.6899 -0.1617 -0.2698 25381TIP3 H237653 2.308 10.604 2.204 -0.2371 0.6957 -0.5596 25382TIP3 OH237654 2.201 11.897 2.213 1.0403 0.4272 0.1019 25382TIP3 H137655 2.262 11.832 2.247 0.3232 0.3861 1.3528 25382TIP3 H237656 2.132 11.845 2.171 1.8549 0.4757 -1.3622 25383TIP3 OH237657 9.990 8.478 9.861 -0.4820 0.3610 -0.3848 25383TIP3 H137658 9.907 8.448 9.897 -0.6053 0.2680 -0.7352 25383TIP3 H237659 10.032 8.528 9.931 -1.3765 1.4455 -0.5993 25384TIP3 OH237660 10.947 3.051 2.509 -0.1164 -0.3557 0.5432 25384TIP3 H137661 10.939 3.104 2.589 -0.7589 0.9199 -0.3289 25384TIP3 H237662 11.041 3.039 2.496 0.2910 3.1544 -0.8147 25385TIP3 OH237663 7.370 11.236 3.396 0.3524 -0.2067 -0.0730 25385TIP3 H137664 7.408 11.321 3.417 1.0210 0.0369 -2.0468 25385TIP3 H237665 7.307 11.255 3.325 -0.0763 -1.2486 0.0108 25386TIP3 OH237666 5.820 7.586 4.056 -0.0081 -0.7101 0.0964 25386TIP3 H137667 5.752 7.645 4.023 -0.3768 -0.5174 1.1844 25386TIP3 H237668 5.786 7.553 4.139 0.4073 -2.0881 -0.2531 25387TIP3 OH237669 5.526 11.622 2.842 -0.3960 0.2756 -0.0227 25387TIP3 H137670 5.581 11.701 2.839 -2.9687 2.1755 -1.3670 25387TIP3 H237671 5.447 11.650 2.888 -0.6981 -2.0927 1.0452 25388TIP3 OH237672 9.029 5.839 1.273 0.6835 0.2475 0.6279 25388TIP3 H137673 9.093 5.823 1.204 -2.2462 0.7876 -2.5337 25388TIP3 H237674 9.001 5.752 1.302 0.9203 -0.0292 0.0340 25389TIP3 OH237675 4.301 7.688 0.339 0.2985 0.5818 0.0250 25389TIP3 H137676 4.337 7.621 0.397 2.0586 0.7764 -0.7578 25389TIP3 H237677 4.271 7.757 0.397 -0.1981 -0.2583 0.7823 25390TIP3 OH237678 6.638 8.498 0.178 0.1301 -0.1748 0.0326 25390TIP3 H137679 6.659 8.590 0.194 -0.2652 0.1122 -1.0115 25390TIP3 H237680 6.723 8.455 0.165 0.2235 0.7691 -3.1368 25391TIP3 OH237681 8.887 4.632 0.385 0.4336 0.2234 0.0356 25391TIP3 H137682 8.937 4.668 0.312 0.2055 -1.9832 -1.2877 25391TIP3 H237683 8.944 4.564 0.421 -0.5187 -0.5045 0.2082 25392TIP3 OH237684 6.812 9.502 8.254 0.5243 -0.0595 0.1231 25392TIP3 H137685 6.856 9.418 8.246 -0.4234 -0.4534 -1.6071 25392TIP3 H237686 6.731 9.492 8.203 -1.5445 0.6770 2.9521 25393TIP3 OH237687 11.204 0.961 0.486 -0.3088 0.0011 0.0381 25393TIP3 H137688 11.237 1.044 0.519 -1.4096 -0.9240 4.0694 25393TIP3 H237689 11.262 0.938 0.414 1.3457 3.1818 0.2117 25394TIP3 OH237690 2.649 12.015 2.965 -0.1415 0.6328 0.3772 25394TIP3 H137691 2.723 12.044 3.018 1.0234 -1.6387 0.1334 25394TIP3 H237692 2.617 11.937 3.010 -0.8845 0.2364 -0.7808 25395TIP3 OH237693 6.837 1.488 4.427 -0.0439 -0.1115 0.0825 25395TIP3 H137694 6.913 1.452 4.473 -0.2086 -0.5610 0.0050 25395TIP3 H237695 6.765 1.429 4.448 -0.2969 0.1124 -0.1327 25396TIP3 OH237696 6.149 11.022 1.735 0.5747 0.1813 0.2974 25396TIP3 H137697 6.171 11.055 1.648 0.9985 -1.7650 -0.3713 25396TIP3 H237698 6.234 11.016 1.780 0.4107 0.7054 0.6885 25397TIP3 OH237699 1.738 0.481 8.341 -0.0260 -0.6457 0.0326 25397TIP3 H137700 1.666 0.509 8.398 1.6384 -0.7705 2.3056 25397TIP3 H237701 1.738 0.385 8.348 -0.1660 -0.7040 -0.6712 25398TIP3 OH237702 1.639 3.469 3.139 0.3750 -1.2241 0.4600 25398TIP3 H137703 1.601 3.539 3.087 1.5686 0.2968 1.5392 25398TIP3 H237704 1.627 3.497 3.230 1.0966 -2.3067 0.9099 25399TIP3 OH237705 4.228 2.915 2.280 -0.1358 0.1689 -0.2494 25399TIP3 H137706 4.287 2.854 2.236 -1.1734 -0.1677 -1.2200 25399TIP3 H237707 4.262 2.922 2.369 0.7897 -0.7610 -0.5163 25400TIP3 OH237708 3.362 5.771 10.203 0.5576 -0.6516 0.2179 25400TIP3 H137709 3.342 5.768 10.297 2.5132 -0.5338 0.6767 25400TIP3 H237710 3.299 5.711 10.163 0.7851 -2.0150 1.8138 25401TIP3 OH237711 2.854 6.527 10.268 -0.1961 0.2194 -0.2545 25401TIP3 H137712 2.871 6.437 10.296 -1.3252 0.4109 1.1490 25401TIP3 H237713 2.794 6.562 10.334 0.4132 2.0897 -0.6216 25402TIP3 OH237714 7.226 8.789 9.181 -0.4455 0.2072 -0.1654 25402TIP3 H137715 7.266 8.748 9.105 1.3548 0.2137 0.7319 25402TIP3 H237716 7.156 8.729 9.207 0.2913 -0.8439 -0.5670 25403TIP3 OH237717 8.498 5.127 0.441 -0.0472 0.5195 0.3370 25403TIP3 H137718 8.437 5.084 0.382 0.3096 0.5719 -0.0765 25403TIP3 H237719 8.490 5.079 0.524 0.5862 -0.5732 -0.2137 25404TIP3 OH237720 6.511 1.657 0.791 0.8457 -0.4895 0.1765 25404TIP3 H137721 6.507 1.624 0.881 2.0894 2.0910 1.2849 25404TIP3 H237722 6.498 1.751 0.800 1.3572 -0.1214 -2.3347 25405TIP3 OH237723 5.134 10.445 7.648 0.0388 0.2348 0.5012 25405TIP3 H137724 5.073 10.518 7.645 -0.7080 -0.3911 -0.4850 25405TIP3 H237725 5.175 10.445 7.561 0.1819 -0.3880 0.5620 25406TIP3 OH237726 7.873 2.555 0.015 -0.3466 0.1280 0.3457 25406TIP3 H137727 7.826 2.508 0.084 -0.0663 0.3708 0.7032 25406TIP3 H237728 7.846 2.511 11.002 -2.1264 0.9887 0.4102 25407TIP3 OH237729 4.994 2.078 4.119 0.3140 -0.1164 -0.4178 25407TIP3 H137730 4.952 2.164 4.127 -0.0681 -0.3799 0.6150 25407TIP3 H237731 4.924 2.016 4.138 0.5000 -0.6758 -1.5275 25408TIP3 OH237732 8.916 10.654 8.027 -0.0121 0.3468 -0.5234 25408TIP3 H137733 8.923 10.571 8.075 0.0124 0.6819 0.0681 25408TIP3 H237734 8.945 10.720 8.090 0.5158 0.7449 -1.1810 25409TIP3 OH237735 4.732 11.430 9.848 -0.2196 -0.0750 0.0721 25409TIP3 H137736 4.680 11.404 9.772 1.7105 -1.1427 -0.9673 25409TIP3 H237737 4.761 11.519 9.828 -0.8245 0.1636 0.2206 25410TIP3 OH237738 0.993 11.906 2.977 0.0866 0.0209 0.1497 25410TIP3 H137739 1.004 11.814 2.954 1.3588 -0.1327 1.2889 25410TIP3 H237740 1.065 11.925 3.037 -1.5184 1.0973 1.8765 25411TIP3 OH237741 2.722 1.514 10.514 -0.2506 0.6340 0.6581 25411TIP3 H137742 2.661 1.454 10.470 0.2430 1.4641 -1.2701 25411TIP3 H237743 2.683 1.601 10.502 0.0168 0.9215 1.7281 25412TIP3 OH237744 11.977 5.525 9.151 -0.1631 0.0640 0.2632 25412TIP3 H137745 11.900 5.544 9.205 0.3298 0.5363 0.8200 25412TIP3 H237746 12.018 5.611 9.137 0.5616 -0.2413 0.4370 25413TIP3 OH237747 7.690 0.095 10.178 0.2604 -0.1233 -0.1244 25413TIP3 H137748 7.718 0.074 10.267 -4.7257 -1.6480 1.3878 25413TIP3 H237749 7.620 0.159 10.189 0.0499 0.3069 -3.0833 25414TIP3 OH237750 2.431 10.134 8.787 -0.2235 0.3639 -0.4847 25414TIP3 H137751 2.455 10.216 8.743 0.4874 0.7963 0.6572 25414TIP3 H237752 2.387 10.083 8.720 0.3023 1.2365 -1.5299 25415TIP3 OH237753 11.322 9.305 9.213 0.1951 0.3559 0.4091 25415TIP3 H137754 11.356 9.382 9.258 0.7070 0.3051 0.1278 25415TIP3 H237755 11.398 9.247 9.205 -0.0277 0.1123 0.0206 25416TIP3 OH237756 0.992 5.608 7.979 0.0149 0.1161 -0.0192 25416TIP3 H137757 1.038 5.571 8.055 0.1373 1.0066 0.3435 25416TIP3 H237758 0.905 5.631 8.012 0.1421 0.7040 -0.0990 25417TIP3 OH237759 2.736 8.203 1.790 0.3937 -0.1041 -0.0572 25417TIP3 H137760 2.654 8.240 1.757 -0.6975 -1.0187 1.4663 25417TIP3 H237761 2.802 8.267 1.768 -0.9720 1.3799 -0.0272 25418TIP3 OH237762 1.074 7.470 2.728 0.6685 0.9137 0.4901 25418TIP3 H137763 1.147 7.460 2.667 0.6104 -0.5004 0.5989 25418TIP3 H237764 1.035 7.382 2.733 -1.5109 1.7615 -0.1299 25419TIP3 OH237765 6.670 5.731 3.347 0.1763 0.2852 0.4066 25419TIP3 H137766 6.646 5.762 3.260 -1.1248 0.4267 0.8014 25419TIP3 H237767 6.746 5.784 3.371 -0.3268 1.2444 -0.0662 25420TIP3 OH237768 12.014 7.031 9.809 0.6476 -0.2733 -0.2829 25420TIP3 H137769 11.956 7.080 9.751 0.0460 -1.8464 -1.0606 25420TIP3 H237770 12.103 7.054 9.781 0.4083 1.1901 0.0992 25421TIP3 OH237771 4.045 2.364 0.195 0.4971 0.3565 -0.5207 25421TIP3 H137772 4.026 2.276 0.227 0.3825 0.5054 -0.1728 25421TIP3 H237773 4.043 2.356 0.100 3.6690 -0.7221 -0.6062 25422TIP3 OH237774 1.048 4.080 10.887 0.0943 0.0166 0.4200 25422TIP3 H137775 1.085 4.148 10.944 1.8937 -0.2308 -0.3769 25422TIP3 H237776 1.124 4.045 10.840 -1.4235 1.6594 -3.7629 25423TIP3 OH237777 6.939 4.413 7.487 0.4445 -0.3253 -0.5548 25423TIP3 H137778 6.934 4.332 7.538 -1.1812 0.7221 1.0753 25423TIP3 H237779 6.848 4.432 7.464 0.9852 0.1334 -2.4493 25424TIP3 OH237780 10.175 6.280 1.487 0.2129 -0.6118 0.3753 25424TIP3 H137781 10.117 6.271 1.411 1.5260 -0.6735 -0.6632 25424TIP3 H237782 10.177 6.192 1.526 -1.1306 -0.3788 1.0054 25425TIP3 OH237783 12.105 11.980 9.933 0.1911 -0.3506 0.5042 25425TIP3 H137784 12.139 11.918 9.868 1.0825 0.1342 0.4923 25425TIP3 H237785 12.066 11.925 10.001 -1.9421 -0.8679 -1.0193 25426TIP3 OH237786 3.235 0.044 2.392 0.1663 -0.4428 0.1223 25426TIP3 H137787 3.286 0.081 2.463 -0.8591 0.6672 0.3233 25426TIP3 H237788 3.231 0.114 2.326 0.9122 -1.3690 -0.9496 25427TIP3 OH237789 7.812 6.081 9.869 -1.1360 0.4725 -0.3350 25427TIP3 H137790 7.723 6.045 9.872 -0.8321 -0.8708 -3.5047 25427TIP3 H237791 7.869 6.006 9.886 -0.5269 1.3187 1.6512 25428TIP3 OH237792 10.728 4.119 8.756 -0.3652 -0.3292 -0.0406 25428TIP3 H137793 10.756 4.136 8.667 1.4688 0.0382 0.5693 25428TIP3 H237794 10.714 4.024 8.759 0.7192 -0.5150 -0.4258 25429TIP3 OH237795 0.020 5.327 6.661 0.1936 0.3410 -0.5556 25429TIP3 H137796 12.118 5.313 6.597 1.3531 -0.4645 -1.6922 25429TIP3 H237797 12.143 5.328 6.745 -1.2614 0.4841 -1.3007 25430TIP3 OH237798 5.328 7.140 3.787 -0.0390 -0.3705 0.6821 25430TIP3 H137799 5.276 7.220 3.779 -1.7437 -1.5956 -1.2973 25430TIP3 H237800 5.415 7.171 3.814 -0.5396 2.1969 -0.3580 25431TIP3 OH237801 4.724 1.748 1.309 0.1763 0.3765 -0.0672 25431TIP3 H137802 4.703 1.704 1.226 -2.7619 2.2026 -0.4344 25431TIP3 H237803 4.786 1.689 1.352 -1.2538 -2.6492 -1.7881 25432TIP3 OH237804 7.811 11.927 9.537 0.3593 0.1469 0.0539 25432TIP3 H137805 7.815 11.914 9.632 0.9038 -1.0551 -0.1164 25432TIP3 H237806 7.890 11.884 9.503 -0.5292 -0.6752 -1.0583 25433TIP3 OH237807 5.244 9.357 9.279 0.0813 0.4787 -0.2768 25433TIP3 H137808 5.159 9.316 9.262 0.5012 -0.0970 -1.0776 25433TIP3 H237809 5.266 9.401 9.196 0.7329 0.3015 -0.2023 25434TIP3 OH237810 5.275 3.685 3.128 0.7905 -0.0762 -0.0602 25434TIP3 H137811 5.253 3.726 3.044 0.3616 -0.7368 -0.2744 25434TIP3 H237812 5.227 3.736 3.193 0.6926 0.0954 -0.2685 25435TIP3 OH237813 3.471 2.647 8.878 0.1581 0.9469 0.0701 25435TIP3 H137814 3.481 2.553 8.867 -1.7244 0.7239 -0.1581 25435TIP3 H237815 3.472 2.661 8.973 1.5329 0.8779 0.0888 25436TIP3 OH237816 3.362 2.879 2.017 0.1974 -0.0591 0.5729 25436TIP3 H137817 3.432 2.942 2.000 -1.9552 1.9068 -1.6919 25436TIP3 H237818 3.298 2.927 2.069 -1.6012 -0.1979 -1.4036 25437TIP3 OH237819 0.466 8.625 10.737 0.0385 -0.1475 0.0340 25437TIP3 H137820 0.409 8.687 10.782 -0.6940 0.1890 -1.3078 25437TIP3 H237821 0.434 8.624 10.647 -0.1412 -2.6915 0.0702 25438TIP3 OH237822 6.739 10.163 0.082 -0.5623 -0.4809 0.5958 25438TIP3 H137823 6.644 10.151 0.092 -0.5731 -1.4314 -0.4702 25438TIP3 H237824 6.774 10.156 0.171 -1.4267 -0.7593 0.9231 25439TIP3 OH237825 7.642 11.609 8.687 -0.0823 0.2543 0.1936 25439TIP3 H137826 7.679 11.522 8.703 -0.7725 -0.6741 -2.6618 25439TIP3 H237827 7.644 11.651 8.772 2.7825 -1.5548 1.1861 25440TIP3 OH237828 2.257 4.962 1.844 0.2102 0.7943 0.2624 25440TIP3 H137829 2.342 5.006 1.847 0.5268 0.3722 -1.4659 25440TIP3 H237830 2.193 5.034 1.847 0.6221 1.1410 1.0585 25441TIP3 OH237831 8.119 6.605 9.905 -0.4327 0.3086 -0.0272 25441TIP3 H137832 8.080 6.679 9.952 0.9124 1.0874 -0.0609 25441TIP3 H237833 8.049 6.570 9.851 -1.1622 1.4230 0.1746 25442TIP3 OH237834 6.938 6.069 10.182 0.1844 0.4203 0.1320 25442TIP3 H137835 6.953 6.027 10.096 0.2412 -1.9500 1.2073 25442TIP3 H237836 7.022 6.110 10.203 1.2118 -1.6809 0.3858 25443TIP3 OH237837 2.973 3.315 3.510 0.1857 -0.0219 0.4801 25443TIP3 H137838 2.896 3.263 3.531 0.6385 -0.6495 0.6086 25443TIP3 H237839 3.013 3.335 3.595 1.4026 -1.6201 0.3326 25444TIP3 OH237840 0.312 6.272 2.799 -0.2069 0.8472 -0.2335 25444TIP3 H137841 0.257 6.213 2.747 -0.8850 0.7144 0.6068 25444TIP3 H237842 0.249 6.329 2.844 0.2461 -0.0972 1.7073 25445TIP3 OH237843 5.263 1.336 10.207 0.0965 -0.6510 0.1322 25445TIP3 H137844 5.187 1.388 10.181 0.6113 0.5401 0.9350 25445TIP3 H237845 5.225 1.257 10.246 -0.6890 -1.3034 -1.8243 25446TIP3 OH237846 3.895 5.679 10.058 0.3180 -0.1175 -0.3768 25446TIP3 H137847 3.871 5.610 10.119 -0.9254 0.3505 -0.3002 25446TIP3 H237848 3.977 5.714 10.092 0.3260 -0.7408 0.2649 25447TIP3 OH237849 3.070 11.654 3.685 -0.2480 -0.0877 0.1532 25447TIP3 H137850 3.007 11.596 3.643 0.3042 0.4996 -1.5515 25447TIP3 H237851 3.136 11.595 3.721 -1.6841 -0.7117 1.9425 25448TIP3 OH237852 7.134 1.657 4.643 -0.5817 0.3357 0.1646 25448TIP3 H137853 7.096 1.570 4.628 -0.9375 0.9155 -2.9037 25448TIP3 H237854 7.228 1.641 4.645 -0.5640 -0.0411 -1.7093 25449TIP3 OH237855 4.214 2.852 3.199 -0.5183 -0.0196 -0.3459 25449TIP3 H137856 4.304 2.853 3.167 -0.3116 -1.1026 0.1592 25449TIP3 H237857 4.219 2.887 3.288 -0.1483 -2.4578 0.6724 25450TIP3 OH237858 10.153 7.541 3.071 -0.2142 -0.4848 -0.1972 25450TIP3 H137859 10.096 7.602 3.118 0.3687 -0.8076 0.9959 25450TIP3 H237860 10.117 7.537 2.983 1.2096 3.5986 -1.1932 25451TIP3 OH237861 1.148 7.213 0.726 -0.2628 -0.6366 -0.0659 25451TIP3 H137862 1.134 7.264 0.806 -0.1300 -1.0381 0.2135 25451TIP3 H237863 1.069 7.229 0.673 0.9654 2.1177 -1.2373 25452TIP3 OH237864 4.836 12.141 2.892 0.2186 -0.3550 -0.2520 25452TIP3 H137865 4.911 12.119 2.947 -1.5602 -0.4719 2.2438 25452TIP3 H237866 4.799 0.052 2.931 -0.7610 -0.0518 -1.6853 25453TIP3 OH237867 9.790 4.236 10.605 -0.5903 0.6782 0.0718 25453TIP3 H137868 9.839 4.207 10.682 1.3848 -1.4347 -1.7878 25453TIP3 H237869 9.832 4.318 10.579 2.4143 -1.1900 -1.6008 25454TIP3 OH237870 2.511 0.545 2.885 -0.7134 0.2760 -0.2813 25454TIP3 H137871 2.530 0.484 2.956 -2.8799 -1.1488 -0.8256 25454TIP3 H237872 2.552 0.505 2.808 -0.1681 0.7253 -0.2297 25455TIP3 OH237873 1.666 10.544 2.147 -0.0567 -0.6214 -0.0442 25455TIP3 H137874 1.628 10.631 2.131 -0.1474 -0.8792 -1.3038 25455TIP3 H237875 1.601 10.500 2.202 -1.0935 -0.6463 -1.2271 25456TIP3 OH237876 7.550 7.045 1.887 -0.3722 -0.6219 0.1646 25456TIP3 H137877 7.457 7.034 1.907 -0.8221 1.2166 -0.7772 25456TIP3 H237878 7.553 7.115 1.822 1.6366 -1.0627 -0.2775 25457TIP3 OH237879 8.022 9.832 6.906 0.2583 0.1499 -0.0403 25457TIP3 H137880 7.953 9.889 6.939 -0.6063 -0.9068 0.0185 25457TIP3 H237881 8.082 9.891 6.862 -0.0647 1.2328 0.9256 25458TIP3 OH237882 9.220 11.381 1.043 -0.1610 -0.4087 0.1706 25458TIP3 H137883 9.214 11.413 1.133 -1.2512 0.9599 -0.3633 25458TIP3 H237884 9.268 11.449 0.996 -0.9029 -0.4006 -0.5967 25459TIP3 OH237885 0.373 3.853 8.288 -0.0124 -0.0518 0.1291 25459TIP3 H137886 0.381 3.874 8.381 -0.9036 2.2485 -0.2438 25459TIP3 H237887 0.411 3.929 8.244 -0.5615 -0.6349 -1.3899 25460TIP3 OH237888 11.835 0.837 3.103 -0.3754 -0.5037 0.1668 25460TIP3 H137889 11.785 0.769 3.148 -0.8224 -0.5002 -0.3140 25460TIP3 H237890 11.869 0.893 3.173 1.8295 -2.4153 0.7462 25461TIP3 OH237891 3.243 1.521 9.259 -0.2607 0.2405 -0.1676 25461TIP3 H137892 3.328 1.513 9.216 -0.3982 0.3798 -0.4733 25461TIP3 H237893 3.246 1.605 9.304 -0.7290 0.8977 -1.3160 25462TIP3 OH237894 10.072 9.508 7.846 0.8591 -0.4085 -0.3123 25462TIP3 H137895 10.005 9.573 7.826 2.5318 1.0632 -1.5045 25462TIP3 H237896 10.129 9.551 7.910 2.0059 -0.6381 -1.1275 25463TIP3 OH237897 5.080 7.527 8.908 -0.2490 -0.3394 0.3725 25463TIP3 H137898 5.073 7.588 8.835 0.1423 -0.5340 0.1689 25463TIP3 H237899 5.141 7.460 8.878 0.0906 -0.3061 0.9543 25464TIP3 OH237900 5.266 9.103 0.432 0.4186 0.0499 0.1918 25464TIP3 H137901 5.290 9.147 0.350 1.5454 1.0768 1.0336 25464TIP3 H237902 5.346 9.104 0.484 -0.0360 -1.4012 0.9732 25465TIP3 OH237903 2.654 7.546 7.644 0.3400 -0.0655 -0.3573 25465TIP3 H137904 2.641 7.459 7.606 -2.8153 -0.4097 1.2466 25465TIP3 H237905 2.593 7.602 7.596 0.7961 0.8250 0.0765 25466TIP3 OH237906 11.131 11.515 10.399 -0.2396 -0.1823 -0.3051 25466TIP3 H137907 11.047 11.541 10.439 -1.3037 0.3947 -2.7425 25466TIP3 H237908 11.195 11.525 10.470 -1.9156 1.3014 1.1031 25467TIP3 OH237909 4.544 7.661 9.036 -0.8481 0.5055 0.1363 25467TIP3 H137910 4.585 7.595 9.092 -0.3690 0.9404 0.3165 25467TIP3 H237911 4.590 7.743 9.060 -1.5004 0.9140 -0.0002 25468TIP3 OH237912 2.522 10.231 7.445 0.2715 -0.1818 -0.1110 25468TIP3 H137913 2.616 10.253 7.444 -0.1421 1.7409 -0.1957 25468TIP3 H237914 2.482 10.301 7.495 -1.1538 -0.9555 -0.1294 25469TIP3 OH237915 4.560 8.053 2.092 0.2553 -0.3962 0.1375 25469TIP3 H137916 4.588 8.014 2.009 0.1830 -2.3352 0.9739 25469TIP3 H237917 4.483 8.002 2.117 -1.6038 2.1298 -0.0543 25470TIP3 OH237918 11.177 6.008 1.308 -0.9139 -0.2251 -0.1889 25470TIP3 H137919 11.152 6.033 1.397 0.5670 -1.5602 0.6328 25470TIP3 H237920 11.163 6.088 1.257 -1.0647 0.7950 1.3753 25471TIP3 OH237921 12.087 8.153 9.369 0.0200 0.5739 0.9716 25471TIP3 H137922 12.039 8.090 9.422 -0.9403 -0.3623 -0.8874 25471TIP3 H237923 0.001 8.108 9.347 -0.0971 0.4696 0.7313 25472TIP3 OH237924 0.336 2.511 10.205 0.0642 0.1887 0.2479 25472TIP3 H137925 0.265 2.573 10.221 1.8510 2.3216 0.2643 25472TIP3 H237926 0.338 2.457 10.284 -1.5228 0.0371 0.2299 25473TIP3 OH237927 3.162 2.146 10.546 -0.2114 0.0478 -0.2159 25473TIP3 H137928 3.082 2.139 10.493 0.3323 0.5795 -1.1328 25473TIP3 H237929 3.190 2.055 10.557 -0.9176 -0.1424 0.0851 25474TIP3 OH237930 9.550 0.049 6.721 -0.9037 -0.0374 0.0028 25474TIP3 H137931 9.629 12.164 6.711 -1.1959 -0.1684 -2.2537 25474TIP3 H237932 9.579 0.138 6.701 -0.7268 0.4596 2.2772 25475TIP3 OH237933 9.486 4.181 0.702 -0.7190 -0.1687 0.5214 25475TIP3 H137934 9.428 4.209 0.631 -0.5919 0.1719 0.5518 25475TIP3 H237935 9.523 4.262 0.736 2.3534 -0.4684 -1.6771 25476TIP3 OH237936 2.056 6.466 10.235 0.6817 0.1133 -0.0845 25476TIP3 H137937 2.039 6.466 10.140 -1.1105 0.8035 0.2037 25476TIP3 H237938 1.980 6.423 10.273 1.8365 -1.0255 1.0051 25477TIP3 OH237939 7.165 2.849 8.932 -0.5596 0.0523 0.2200 25477TIP3 H137940 7.153 2.856 9.027 0.9007 0.4615 0.4068 25477TIP3 H237941 7.125 2.928 8.897 0.0844 0.5750 0.6379 25478TIP3 OH237942 3.999 5.347 1.106 -0.3971 -0.4286 0.0758 25478TIP3 H137943 4.035 5.411 1.045 0.9930 -0.6363 0.6357 25478TIP3 H237944 4.025 5.379 1.193 -2.1343 -0.2573 0.5667 25479TIP3 OH237945 3.214 0.147 10.135 -0.2657 0.5167 -0.0552 25479TIP3 H137946 3.119 0.153 10.120 -0.2191 1.7476 0.0075 25479TIP3 H237947 3.223 0.095 10.215 -0.7580 -1.6332 -1.3181 25480TIP3 OH237948 1.933 1.004 0.126 0.1793 0.0648 0.3001 25480TIP3 H137949 2.012 0.951 0.119 -0.9452 -1.6252 -0.2617 25480TIP3 H237950 1.964 1.095 0.126 2.0261 -0.5238 -1.0205 25481TIP3 OH237951 5.246 2.637 10.034 -0.3025 -0.4328 0.4613 25481TIP3 H137952 5.236 2.730 10.011 -0.5591 -0.5292 0.1858 25481TIP3 H237953 5.308 2.638 10.107 -1.1424 0.0571 1.1982 25482TIP3 OH237954 2.825 7.953 2.989 -0.0025 0.3494 -0.5851 25482TIP3 H137955 2.787 7.937 2.903 -3.4574 -0.7712 0.9768 25482TIP3 H237956 2.794 8.040 3.014 -0.3693 0.0135 0.1637 25483TIP3 OH237957 1.455 5.790 1.080 0.2551 0.3393 0.2588 25483TIP3 H137958 1.379 5.745 1.117 0.6764 0.7610 1.6766 25483TIP3 H237959 1.488 5.730 1.013 -0.4741 -0.4793 0.6132 25484TIP3 OH237960 1.620 10.041 2.488 -0.3654 -0.5632 0.0775 25484TIP3 H137961 1.564 10.001 2.421 0.2876 0.7668 -1.3196 25484TIP3 H237962 1.634 10.131 2.458 0.8086 -0.2325 1.4734 25485TIP3 OH237963 11.796 2.479 6.870 -0.3256 -0.0097 -0.2102 25485TIP3 H137964 11.855 2.554 6.865 -0.5460 0.1413 -0.6137 25485TIP3 H237965 11.708 2.517 6.861 -0.3867 -0.4193 -1.6440 25486TIP3 OH237966 9.827 2.672 8.952 -0.3163 0.0591 0.4789 25486TIP3 H137967 9.875 2.620 8.888 1.7876 1.1563 1.0646 25486TIP3 H237968 9.811 2.611 9.025 4.2963 0.5626 2.2606 25487TIP3 OH237969 9.282 9.512 9.504 -0.2602 -0.6987 -0.3016 25487TIP3 H137970 9.285 9.604 9.477 -0.0962 -0.5813 0.1263 25487TIP3 H237971 9.331 9.466 9.435 2.4847 -0.0928 1.0991 25488TIP3 OH237972 11.044 2.006 2.834 0.5898 0.5855 0.3385 25488TIP3 H137973 10.987 1.948 2.883 -0.2903 0.5676 -0.6555 25488TIP3 H237974 11.125 2.010 2.884 1.3888 -2.9299 -0.4324 25489TIP3 OH237975 7.059 5.446 2.206 -0.4758 -0.8213 -0.4181 25489TIP3 H137976 7.043 5.400 2.289 -0.4534 1.3801 0.8872 25489TIP3 H237977 7.022 5.388 2.139 1.4758 -3.7600 0.8090 25490TIP3 OH237978 10.066 11.030 2.960 -0.1238 0.0863 0.1141 25490TIP3 H137979 10.098 11.117 2.935 -1.6536 0.4362 -0.7945 25490TIP3 H237980 9.984 11.047 3.006 -0.3462 -0.8694 0.0942 25491TIP3 OH237981 3.965 0.017 1.823 -0.2381 -0.3340 0.0592 25491TIP3 H137982 3.893 12.142 1.776 0.2043 0.4563 -1.4208 25491TIP3 H237983 3.947 0.110 1.815 1.3209 -0.0765 -1.0545 25492TIP3 OH237984 2.274 7.470 7.868 0.0634 0.0518 -0.2165 25492TIP3 H137985 2.306 7.403 7.808 -1.5254 -1.4314 0.4819 25492TIP3 H237986 2.318 7.451 7.951 0.9991 1.0594 -0.4618 25493TIP3 OH237987 9.763 1.095 10.423 0.0502 0.6564 -0.5150 25493TIP3 H137988 9.776 1.068 10.332 0.8894 0.9830 -0.4982 25493TIP3 H237989 9.851 1.105 10.458 -0.2490 1.6302 0.0061 25494TIP3 OH237990 1.367 6.622 8.059 0.3222 -0.0252 -0.0693 25494TIP3 H137991 1.453 6.608 8.101 -0.1455 0.6608 1.1820 25494TIP3 H237992 1.366 6.715 8.038 0.0042 -0.0975 -0.3741 25495TIP3 OH237993 4.659 0.365 9.465 -0.3410 -0.0706 0.6340 25495TIP3 H137994 4.655 0.290 9.524 -0.1280 -0.0875 0.6256 25495TIP3 H237995 4.586 0.421 9.493 -1.3805 -0.9315 -0.2414 25496TIP3 OH237996 6.886 11.825 8.182 -0.3271 -0.1868 0.4379 25496TIP3 H137997 6.874 11.888 8.253 0.9307 1.2229 -0.5280 25496TIP3 H237998 6.828 11.855 8.112 0.7827 0.3558 -0.2832 25497TIP3 OH237999 11.643 11.235 7.708 0.4421 -0.8502 -0.1339 25497TIP3 H138000 11.719 11.276 7.667 -0.2789 -0.9521 -1.6433 25497TIP3 H238001 11.665 11.142 7.712 0.2469 -0.9426 -0.9737 25498TIP3 OH238002 8.476 11.480 9.472 -0.0274 -0.0285 0.2060 25498TIP3 H138003 8.564 11.475 9.435 -0.6258 0.1543 -1.3478 25498TIP3 H238004 8.467 11.571 9.501 0.3776 -0.1164 0.6173 25499TIP3 OH238005 3.936 4.743 10.058 -0.1073 0.7999 -0.1435 25499TIP3 H138006 3.870 4.705 10.000 0.9840 -0.4637 -0.6197 25499TIP3 H238007 3.977 4.667 10.099 -0.4233 1.6365 1.8418 25500TIP3 OH238008 2.281 1.097 8.237 -0.2022 0.5831 -0.1498 25500TIP3 H138009 2.228 1.048 8.173 -0.8626 0.2339 0.6412 25500TIP3 H238010 2.241 1.184 8.238 0.7323 1.0475 -1.2756 25501TIP3 OH238011 0.874 0.581 10.463 -0.3298 0.1613 -0.2729 25501TIP3 H138012 0.821 0.519 10.513 -0.5201 0.4102 -0.1643 25501TIP3 H238013 0.965 0.555 10.482 -0.3896 -1.1471 -1.5499 25502TIP3 OH238014 1.665 11.654 7.897 0.0815 -0.5090 0.1349 25502TIP3 H138015 1.661 11.605 7.979 0.1759 -1.9249 -0.6621 25502TIP3 H238016 1.580 11.638 7.856 0.6539 -1.2767 -0.8113 25503TIP3 OH238017 0.345 0.490 8.056 -0.4746 -0.4314 -0.3255 25503TIP3 H138018 0.435 0.461 8.068 0.5110 2.2698 -0.3972 25503TIP3 H238019 0.341 0.517 7.964 -1.5863 -1.1580 -0.5055 25504TIP3 OH238020 0.601 11.341 8.867 0.6386 -0.3659 0.3598 25504TIP3 H138021 0.614 11.274 8.799 0.0542 -0.6419 0.5174 25504TIP3 H238022 0.506 11.354 8.871 0.7794 3.0905 -2.2161 25505TIP3 OH238023 10.767 10.925 1.211 -0.7502 0.1546 -0.3142 25505TIP3 H138024 10.825 10.861 1.252 0.1678 1.0145 -0.2204 25505TIP3 H238025 10.808 11.009 1.230 -0.8247 0.6495 -2.1910 25506TIP3 OH238026 12.018 7.268 7.279 -0.5862 0.4875 0.6228 25506TIP3 H138027 11.966 7.223 7.346 1.8031 -0.5022 1.9286 25506TIP3 H238028 12.006 7.215 7.200 0.1235 -1.0133 1.4779 25507TIP3 OH238029 7.659 9.315 0.780 -0.7342 -0.1716 0.5104 25507TIP3 H138030 7.589 9.307 0.717 -1.1870 -0.2957 1.0213 25507TIP3 H238031 7.669 9.228 0.818 0.1543 -0.3220 -0.0312 25508TIP3 OH238032 1.011 8.900 9.658 -0.2458 0.1778 -0.4155 25508TIP3 H138033 0.933 8.954 9.645 -0.5757 0.9026 3.3343 25508TIP3 H238034 0.982 8.811 9.641 -2.6438 0.1632 2.7136 25509TIP3 OH238035 9.421 11.978 2.505 -0.4365 -0.3327 0.1205 25509TIP3 H138036 9.358 11.983 2.433 -1.5059 -1.7963 0.8894 25509TIP3 H238037 9.389 11.907 2.560 1.5654 -0.7079 0.8971 25510TIP3 OH238038 11.256 10.938 10.336 -0.3933 -0.1398 0.2339 25510TIP3 H138039 11.280 10.978 10.252 -0.6399 -0.4971 -0.0121 25510TIP3 H238040 11.240 11.012 10.394 1.6177 0.1262 0.5215 25511TIP3 OH238041 12.036 8.756 9.629 0.6548 0.2403 0.1081 25511TIP3 H138042 12.016 8.834 9.576 0.4609 -0.5754 -1.0603 25511TIP3 H238043 11.952 8.711 9.637 0.6727 0.3848 1.1946 25512TIP3 OH238044 0.568 5.811 7.430 0.3188 -0.1802 0.5454 25512TIP3 H138045 0.641 5.835 7.372 0.0938 -1.0550 -0.1183 25512TIP3 H238046 0.509 5.760 7.374 -1.1174 1.0185 0.9007 25513TIP3 OH238047 10.258 8.699 7.331 0.1042 -0.4294 -0.3846 25513TIP3 H138048 10.304 8.749 7.264 0.3798 1.6115 1.2031 25513TIP3 H238049 10.226 8.622 7.286 2.1616 -0.2576 -2.3363 25514TIP3 OH238050 4.922 4.207 9.041 0.3102 -0.5831 -0.0895 25514TIP3 H138051 4.872 4.247 9.112 1.3163 0.6715 -0.0557 25514TIP3 H238052 4.862 4.207 8.966 0.2698 1.0255 -0.0924 25515TIP3 OH238053 8.306 11.881 10.299 -0.2363 0.8045 0.3207 25515TIP3 H138054 8.300 11.823 10.223 0.1690 0.6662 0.3931 25515TIP3 H238055 8.249 11.841 10.364 -3.6163 2.8134 -1.0781 25516TIP3 OH238056 7.266 11.415 0.249 0.2739 -0.2519 0.1248 25516TIP3 H138057 7.263 11.320 0.260 0.0483 -0.3817 -0.9575 25516TIP3 H238058 7.253 11.450 0.337 1.1271 -1.2227 0.6504 25517TIP3 OH238059 0.517 4.610 10.730 0.2032 -0.8568 0.1573 25517TIP3 H138060 0.511 4.687 10.674 1.0799 1.1771 2.6670 25517TIP3 H238061 0.427 4.579 10.738 -0.1591 -0.1185 -0.8996 25518TIP3 OH238062 0.768 9.637 9.310 -0.1729 -0.1926 -0.2188 25518TIP3 H138063 0.839 9.628 9.247 0.7040 -0.9291 0.8260 25518TIP3 H238064 0.755 9.549 9.345 -1.4062 -0.0120 -0.1617 25519TIP3 OH238065 7.791 9.926 2.270 0.5394 0.3013 0.1212 25519TIP3 H138066 7.772 9.836 2.299 1.7232 -0.1980 -0.5865 25519TIP3 H238067 7.860 9.916 2.205 0.8162 1.7602 0.1673 25520TIP3 OH238068 1.708 11.998 2.821 -0.7711 0.1276 -0.0898 25520TIP3 H138069 1.748 12.084 2.812 -1.9024 0.4951 -2.0773 25520TIP3 H238070 1.695 11.988 2.915 -0.3533 1.9824 0.2080 25521TIP3 OH238071 3.943 0.088 11.044 0.3547 0.2616 -0.1127 25521TIP3 H138072 3.866 0.141 11.026 0.7455 0.7699 -0.3057 25521TIP3 H238073 3.980 0.069 10.958 0.2858 -0.2287 -0.0383 25522TIP3 OH238074 1.615 8.465 10.593 0.7980 0.3792 0.3660 25522TIP3 H138075 1.599 8.525 10.520 -2.0687 -2.4470 -1.6032 25522TIP3 H238076 1.543 8.482 10.654 -1.1479 -2.0428 -1.0764 25523TIP3 OH238077 11.370 5.721 1.814 -0.3896 -0.8890 0.1038 25523TIP3 H138078 11.344 5.653 1.752 -0.9674 -0.4096 -0.1964 25523TIP3 H238079 11.457 5.748 1.786 -0.4141 -1.0750 -0.1500 25524TIP3 OH238080 7.473 11.190 0.278 -0.2519 -0.1279 0.2165 25524TIP3 H138081 7.408 11.137 0.324 -1.9240 1.5170 -0.1805 25524TIP3 H238082 7.525 11.126 0.230 -1.1790 -1.5368 1.0061 25525TIP3 OH238083 8.659 10.466 9.287 0.7147 0.2706 0.6500 25525TIP3 H138084 8.651 10.456 9.192 -0.6023 0.0722 0.7606 25525TIP3 H238085 8.707 10.388 9.315 0.9083 0.2151 0.1672 25526TIP3 OH238086 10.160 11.137 2.523 0.5907 -0.0238 -0.5428 25526TIP3 H138087 10.071 11.117 2.552 0.3844 -0.1258 -1.2215 25526TIP3 H238088 10.181 11.065 2.463 1.4535 -0.4532 0.2584 25527TIP3 OH238089 5.005 4.182 0.358 0.1900 0.1599 -0.4040 25527TIP3 H138090 4.945 4.214 0.426 -0.9567 0.1440 -1.3836 25527TIP3 H238091 5.001 4.248 0.289 -0.9443 -1.2339 -1.7358 25528TIP3 OH238092 6.812 0.717 10.647 0.3331 -0.5370 0.0086 25528TIP3 H138093 6.729 0.760 10.624 0.4567 -0.4170 -0.2127 25528TIP3 H238094 6.791 0.667 10.726 0.8634 2.1050 1.9463 25529TIP3 OH238095 9.800 1.888 7.473 0.3046 -0.6185 -0.3631 25529TIP3 H138096 9.794 1.975 7.513 1.2555 -1.5823 2.0724 25529TIP3 H238097 9.869 1.896 7.408 0.0250 0.5610 -0.5303 25530TIP3 OH238098 5.140 10.958 9.396 -0.6268 -0.0417 -0.1431 25530TIP3 H138099 5.210 10.892 9.402 1.5480 2.1966 1.1711 25530TIP3 H238100 5.128 10.987 9.486 -2.2910 0.6340 -0.5613 25531TIP3 OH238101 8.305 1.795 10.891 -0.0649 -0.0360 -0.3568 25531TIP3 H138102 8.308 1.720 10.832 -0.1625 -0.1345 -0.2360 25531TIP3 H238103 8.246 1.857 10.848 0.2229 0.0814 -0.5858 25532TIP3 OH238104 7.043 6.551 2.011 0.0951 -0.1027 0.1921 25532TIP3 H138105 7.077 6.560 2.100 -0.4665 -1.4234 0.5662 25532TIP3 H238106 7.109 6.591 1.955 1.4798 -1.1396 1.0278 25533TIP3 OH238107 5.479 10.164 2.472 0.5619 0.1578 0.2233 25533TIP3 H138108 5.561 10.154 2.520 0.4741 0.6274 0.4776 25533TIP3 H238109 5.416 10.195 2.537 -0.1964 -1.5391 0.3659 25534TIP3 OH238110 7.972 1.574 3.261 -0.3780 0.0373 -0.1154 25534TIP3 H138111 7.973 1.508 3.330 -0.5233 0.7767 0.6056 25534TIP3 H238112 7.885 1.565 3.220 -0.9096 0.6537 0.8466 25535TIP3 OH238113 1.487 4.323 7.439 -0.0439 0.6019 0.0390 25535TIP3 H138114 1.518 4.233 7.425 -0.9531 0.1534 0.8293 25535TIP3 H238115 1.549 4.360 7.502 0.1122 0.4051 0.0009 25536TIP3 OH238116 2.748 3.734 2.767 -0.4698 1.2328 0.3749 25536TIP3 H138117 2.720 3.825 2.776 2.0669 1.9882 1.5166 25536TIP3 H238118 2.700 3.688 2.836 -1.1943 1.8263 0.2909 25537TIP3 OH238119 0.118 6.817 6.656 0.2841 0.0515 0.1896 25537TIP3 H138120 0.025 6.837 6.643 0.4545 0.4117 -0.4929 25537TIP3 H238121 0.130 6.730 6.619 0.3414 0.2413 -0.2349 25538TIP3 OH238122 10.755 0.279 2.168 -0.3954 -0.3522 -0.0476 25538TIP3 H138123 10.813 0.213 2.130 1.5099 0.6317 0.9973 25538TIP3 H238124 10.762 0.354 2.111 0.9572 0.4519 1.1143 25539TIP3 OH238125 3.892 0.096 8.006 -0.6291 0.5036 -0.2303 25539TIP3 H138126 3.913 0.093 8.099 0.1051 2.6880 -0.2783 25539TIP3 H238127 3.860 0.008 7.986 0.6814 -0.4816 1.7099 25540TIP3 OH238128 3.088 0.881 10.196 0.6377 -0.0727 -0.1636 25540TIP3 H138129 3.001 0.906 10.227 0.3693 -0.9400 -0.1818 25540TIP3 H238130 3.149 0.932 10.249 0.1179 0.5853 -0.1929 25541TIP3 OH238131 3.563 3.429 9.469 0.0402 -0.3494 -0.4234 25541TIP3 H138132 3.573 3.486 9.545 -0.1554 -0.5377 -0.2567 25541TIP3 H238133 3.640 3.448 9.415 0.5874 -0.7627 0.1852 25542TIP3 OH238134 7.510 3.473 0.854 -0.6038 -0.3343 0.1974 25542TIP3 H138135 7.544 3.427 0.931 0.9185 2.3726 1.3100 25542TIP3 H238136 7.423 3.502 0.880 -0.9646 -1.2782 0.0553 25543TIP3 OH238137 3.391 5.068 1.578 -0.0182 0.2635 0.0674 25543TIP3 H138138 3.444 5.081 1.499 0.4692 0.9661 0.4888 25543TIP3 H238139 3.319 5.012 1.551 0.2839 0.2918 -0.8133 25544TIP3 OH238140 4.697 4.410 4.964 0.1721 -0.4767 0.7477 25544TIP3 H138141 4.609 4.423 4.999 0.8824 2.1571 1.7786 25544TIP3 H238142 4.735 4.342 5.020 -0.9068 -1.0043 0.8597 25545TIP3 OH238143 0.988 6.981 9.687 -0.1563 0.2811 0.2266 25545TIP3 H138144 1.039 6.903 9.669 -1.3756 -0.4495 -0.1720 25545TIP3 H238145 1.053 7.052 9.692 0.8476 -0.5647 -0.5167 25546TIP3 OH238146 4.062 5.295 10.592 -0.0147 -0.4532 0.0732 25546TIP3 H138147 4.141 5.241 10.591 1.3039 1.3748 -0.9181 25546TIP3 H238148 4.031 5.292 10.502 0.4583 0.9071 -0.1578 25547TIP3 OH238149 1.961 1.753 9.089 -0.1421 0.5400 0.2576 25547TIP3 H138150 1.943 1.787 9.177 -0.4377 -0.2589 0.5064 25547TIP3 H238151 2.025 1.683 9.103 -1.1916 -0.4869 -0.0112 25548TIP3 OH238152 1.165 9.137 1.113 -0.1270 0.0726 0.3514 25548TIP3 H138153 1.197 9.223 1.085 3.1872 -1.3289 -0.6896 25548TIP3 H238154 1.200 9.125 1.201 -0.6131 -0.1958 0.5130 25549TIP3 OH238155 0.650 11.716 0.233 -0.4648 0.1499 -0.1028 25549TIP3 H138156 0.669 11.798 0.279 -2.1570 -0.4195 1.7508 25549TIP3 H238157 0.604 11.743 0.154 0.2975 1.0317 -0.2661 25550TIP3 OH238158 9.263 2.131 2.270 -0.2017 0.2494 -0.4513 25550TIP3 H138159 9.317 2.064 2.228 -1.0222 -0.8837 0.2545 25550TIP3 H238160 9.322 2.172 2.334 0.2284 0.0253 -0.6950 25551TIP3 OH238161 8.727 1.262 9.828 0.2695 -0.6029 -0.4743 25551TIP3 H138162 8.655 1.214 9.788 -1.2211 1.5561 -0.5076 25551TIP3 H238163 8.736 1.341 9.775 1.7582 -0.1761 0.3583 25552TIP3 OH238164 4.089 8.067 0.749 -0.2795 0.2617 0.1635 25552TIP3 H138165 4.178 8.078 0.783 -0.3065 2.0102 -0.2437 25552TIP3 H238166 4.089 7.978 0.713 1.6683 0.5823 -0.8028 25553TIP3 OH238167 2.030 3.013 1.685 -0.2151 -0.0665 0.8009 25553TIP3 H138168 2.022 3.059 1.769 -1.2864 -1.7745 1.6979 25553TIP3 H238169 2.063 3.079 1.625 -4.0549 2.7069 1.3350 25554TIP3 OH238170 1.831 8.648 0.060 0.0900 -0.1889 0.4788 25554TIP3 H138171 1.781 8.575 0.096 0.1824 -0.1954 0.5968 25554TIP3 H238172 1.829 8.635 11.033 -1.7125 0.8405 0.3417 25555TIP3 OH238173 12.018 6.958 0.080 -0.9819 -0.2824 -0.2836 25555TIP3 H138174 12.070 6.950 0.160 -0.1912 -0.2692 -0.7969 25555TIP3 H238175 11.998 7.051 0.074 -3.0330 -0.5638 1.1382 25556TIP3 OH238176 3.915 7.499 8.722 -0.1400 -0.0237 0.3755 25556TIP3 H138177 3.939 7.591 8.731 -0.5756 -0.0004 1.3738 25556TIP3 H238178 3.897 7.470 8.811 1.5356 -1.5031 0.2977 25557TIP3 OH238179 5.948 5.382 8.812 -0.0379 0.1358 0.0747 25557TIP3 H138180 6.003 5.460 8.808 -0.2905 0.2638 -2.4076 25557TIP3 H238181 5.885 5.393 8.740 -1.5818 -1.2667 1.1360 25558TIP3 OH238182 6.132 9.296 9.515 0.4604 0.4022 -0.3556 25558TIP3 H138183 6.120 9.388 9.493 0.1703 0.4582 0.0307 25558TIP3 H238184 6.206 9.268 9.460 0.2837 0.7526 -0.7800 25559TIP3 OH238185 0.148 4.417 9.212 0.9783 0.5232 0.2023 25559TIP3 H138186 0.124 4.429 9.304 -0.4668 -0.1056 -0.0675 25559TIP3 H238187 0.174 4.325 9.206 1.9891 0.7973 0.1551 25560TIP3 OH238188 6.320 8.901 1.351 0.6228 -0.2956 0.2555 25560TIP3 H138189 6.259 8.966 1.388 0.5893 0.5760 -1.2607 25560TIP3 H238190 6.266 8.824 1.334 0.6143 -0.6816 1.8529 25561TIP3 OH238191 10.943 4.160 3.025 -0.0674 0.3516 -0.0379 25561TIP3 H138192 11.026 4.195 2.991 -0.0993 -1.7829 -2.5825 25561TIP3 H238193 10.966 4.075 3.061 -1.1614 -0.4160 -1.0716 25562TIP3 OH238194 6.429 10.260 0.776 0.4568 -0.4504 0.3199 25562TIP3 H138195 6.523 10.267 0.760 0.2160 -1.1158 -1.5753 25562TIP3 H238196 6.413 10.322 0.847 2.2574 -0.0741 0.4611 25563TIP3 OH238197 0.702 0.715 1.346 0.5784 -0.2750 0.1737 25563TIP3 H138198 0.769 0.774 1.312 0.4109 0.3620 0.9237 25563TIP3 H238199 0.649 0.769 1.404 -1.2673 -0.4847 -1.2273 25564TIP3 OH238200 1.928 11.076 7.983 0.9406 -0.4001 0.6903 25564TIP3 H138201 1.997 11.136 8.011 -0.2254 1.1392 0.3935 25564TIP3 H238202 1.904 11.107 7.895 -2.4001 1.3055 2.0227 25565TIP3 OH238203 7.933 11.660 0.303 0.1022 0.4913 0.0147 25565TIP3 H138204 7.987 11.730 0.340 0.7531 -0.3446 0.6760 25565TIP3 H238205 7.844 11.698 0.301 0.6032 1.6937 -0.6150 25566TIP3 OH238206 8.303 9.952 7.510 -0.3360 0.5385 0.3484 25566TIP3 H138207 8.381 9.914 7.550 -0.1968 -0.3081 -0.6719 25566TIP3 H238208 8.231 9.925 7.567 0.0296 0.7775 0.9363 25567TIP3 OH238209 2.510 1.980 0.496 -0.0542 0.2046 -0.0860 25567TIP3 H138210 2.578 1.916 0.475 0.8807 1.3400 -0.6917 25567TIP3 H238211 2.429 1.942 0.463 -0.1214 -2.0820 2.4002 25568TIP3 OH238212 9.231 0.018 1.202 0.3638 -0.2066 0.2615 25568TIP3 H138213 9.151 12.164 1.250 0.7206 1.1999 1.5575 25568TIP3 H238214 9.256 12.103 1.159 -0.8164 -1.1076 1.2363 25569TIP3 OH238215 2.755 6.986 1.267 -0.5319 -0.4573 -0.6090 25569TIP3 H138216 2.775 7.055 1.330 1.5271 0.4710 -2.1376 25569TIP3 H238217 2.783 6.905 1.310 2.4400 0.3271 -0.8330 25570TIP3 OH238218 10.147 9.122 7.887 0.2954 0.0997 -0.4066 25570TIP3 H138219 10.162 9.048 7.829 -1.7229 -0.1886 -0.6431 25570TIP3 H238220 10.190 9.097 7.969 -0.1294 -1.2360 -0.5665 25571TIP3 OH238221 6.358 4.821 3.067 -0.0298 -0.2974 -0.6366 25571TIP3 H138222 6.345 4.915 3.058 -0.0924 -0.4547 -2.7514 25571TIP3 H238223 6.450 4.812 3.091 -0.0192 0.3024 -0.4365 25572TIP3 OH238224 12.156 4.785 2.373 -0.3094 0.4304 0.2925 25572TIP3 H138225 12.120 4.743 2.451 0.6733 2.7632 2.0963 25572TIP3 H238226 0.080 4.801 2.394 0.1253 0.6210 -1.5797 25573TIP3 OH238227 4.404 10.736 2.038 0.1983 0.5944 -0.2782 25573TIP3 H138228 4.345 10.663 2.021 1.3200 -0.0529 -1.6468 25573TIP3 H238229 4.350 10.801 2.083 -0.8820 -0.9671 0.7751 25574TIP3 OH238230 7.851 7.646 3.657 0.2912 -0.6792 0.0949 25574TIP3 H138231 7.790 7.695 3.603 0.3513 -0.5295 0.1621 25574TIP3 H238232 7.821 7.659 3.747 0.8200 -0.0374 0.1875 25575TIP3 OH238233 7.481 11.913 2.016 0.1559 -0.0321 0.0882 25575TIP3 H138234 7.565 11.866 2.019 -0.6718 -1.6300 -0.5649 25575TIP3 H238235 7.440 11.895 2.100 1.4769 2.8591 1.4846 25576TIP3 OH238236 6.173 11.597 8.541 0.0478 -0.5198 0.3829 25576TIP3 H138237 6.097 11.609 8.484 0.8884 2.0670 -0.3288 25576TIP3 H238238 6.191 11.503 8.538 0.5227 -0.5218 -4.3601 25577TIP3 OH238239 9.202 10.128 10.050 0.4846 -0.1604 0.0520 25577TIP3 H138240 9.151 10.148 10.128 1.7457 0.3948 0.7611 25577TIP3 H238241 9.175 10.194 9.986 -0.5491 -0.6158 0.0050 25578TIP3 OH238242 3.319 2.902 8.867 0.0686 -0.1670 -0.1214 25578TIP3 H138243 3.355 2.912 8.779 -1.0613 -0.7604 -0.6800 25578TIP3 H238244 3.312 2.807 8.879 -3.4661 -0.1653 -1.0382 25579TIP3 OH238245 0.830 8.433 1.571 -0.7182 0.1004 0.1250 25579TIP3 H138246 0.870 8.390 1.495 -3.0895 0.5579 -1.4896 25579TIP3 H238247 0.866 8.521 1.570 -0.4826 0.0025 -0.2431 25580TIP3 OH238248 4.682 6.346 2.746 -0.3219 0.2905 0.5472 25580TIP3 H138249 4.758 6.400 2.728 0.8314 -1.2775 0.4884 25580TIP3 H238250 4.630 6.349 2.666 -0.0491 0.9370 0.3898 25581TIP3 OH238251 5.616 5.025 3.611 0.2305 0.0122 -0.8905 25581TIP3 H138252 5.675 5.089 3.651 0.6129 -0.2904 -0.9625 25581TIP3 H238253 5.612 5.050 3.519 1.5876 -0.9485 -1.2437 25582TIP3 OH238254 7.237 6.632 9.126 0.1851 0.0226 0.3519 25582TIP3 H138255 7.194 6.554 9.091 0.4642 0.0847 -0.1232 25582TIP3 H238256 7.289 6.666 9.054 1.5369 -0.3905 1.0905 25583TIP3 OH238257 6.953 4.364 2.371 -0.9929 0.1016 -0.3384 25583TIP3 H138258 6.975 4.379 2.279 -0.5955 -0.5472 -0.3544 25583TIP3 H238259 6.899 4.286 2.371 -1.7166 0.5923 -0.0994 25584TIP3 OH238260 11.371 11.098 8.582 0.4931 0.4137 -0.5713 25584TIP3 H138261 11.422 11.114 8.503 0.9463 -0.6419 -0.4992 25584TIP3 H238262 11.290 11.057 8.550 1.4003 -1.6051 -0.3724 25585TIP3 OH238263 3.841 2.840 0.129 -0.1944 0.7174 -0.5075 25585TIP3 H138264 3.854 2.809 0.040 0.1333 0.6910 -0.4510 25585TIP3 H238265 3.862 2.934 0.125 -0.8649 0.8692 -0.6087 25586TIP3 OH238266 1.456 7.446 2.531 0.4333 0.0223 -0.8050 25586TIP3 H138267 1.366 7.425 2.505 0.3868 0.7106 -1.2066 25586TIP3 H238268 1.457 7.541 2.541 0.7389 -0.1017 0.6516 25587TIP3 OH238269 1.083 5.483 8.859 -1.1185 -0.4187 -0.2327 25587TIP3 H138270 1.034 5.534 8.924 -0.2688 -0.7960 0.7434 25587TIP3 H238271 1.019 5.463 8.791 -1.5661 1.6425 -0.4905 25588TIP3 OH238272 11.310 1.732 10.513 -0.1743 -0.0864 0.1386 25588TIP3 H138273 11.398 1.768 10.502 0.0093 -0.0202 1.6957 25588TIP3 H238274 11.321 1.637 10.507 0.5121 -0.2840 3.1040 25589TIP3 OH238275 10.975 7.982 8.971 0.5224 -0.1816 -0.3047 25589TIP3 H138276 10.936 7.980 8.884 -0.8483 -1.0638 0.3002 25589TIP3 H238277 10.901 7.993 9.031 1.5939 2.4434 0.6860 25590TIP3 OH238278 3.294 9.852 9.012 -0.0050 -0.4793 0.1249 25590TIP3 H138279 3.218 9.859 9.070 1.0887 -1.7733 1.8213 25590TIP3 H238280 3.367 9.830 9.070 1.7885 1.0312 -1.3811 25591TIP3 OH238281 8.588 4.520 4.110 0.1683 -0.0789 0.4249 25591TIP3 H138282 8.640 4.448 4.145 -0.2767 -0.0954 1.0821 25591TIP3 H238283 8.517 4.477 4.062 -0.6084 -0.1221 1.5597 25592TIP3 OH238284 11.933 1.765 3.620 -0.1017 0.4974 0.0347 25592TIP3 H138285 11.948 1.843 3.674 0.9322 1.2743 -1.3116 25592TIP3 H238286 11.904 1.698 3.682 -1.2452 1.9951 1.2093 25593TIP3 OH238287 10.815 2.280 1.982 -0.0743 -0.5791 0.2782 25593TIP3 H138288 10.776 2.283 1.894 -1.7575 -2.5260 0.8880 25593TIP3 H238289 10.813 2.188 2.006 0.2918 -0.0775 2.3966 25594TIP3 OH238290 7.118 0.771 1.769 -0.2815 0.1085 0.2199 25594TIP3 H138291 7.170 0.690 1.766 -1.2268 -0.5096 0.0805 25594TIP3 H238292 7.182 0.841 1.752 0.2388 -0.7472 -1.6302 25595TIP3 OH238293 8.308 10.572 10.199 0.1975 0.3867 0.0008 25595TIP3 H138294 8.380 10.509 10.205 0.1260 0.3608 0.6906 25595TIP3 H238295 8.314 10.623 10.280 -0.6543 0.2796 0.1423 25596TIP3 OH238296 1.996 2.618 2.003 0.2047 0.0655 -0.3844 25596TIP3 H138297 1.921 2.566 2.031 0.8559 0.3046 2.0159 25596TIP3 H238298 1.974 2.708 2.026 1.3971 0.0707 0.8844 25597TIP3 OH238299 6.240 11.869 9.825 0.2669 0.3846 -0.3551 25597TIP3 H138300 6.265 11.938 9.763 0.1302 0.4078 -0.3846 25597TIP3 H238301 6.196 11.915 9.896 0.0556 0.3134 -0.4402 25598TIP3 OH238302 5.710 0.419 3.442 -0.5133 -0.3676 0.2426 25598TIP3 H138303 5.654 0.342 3.434 0.5185 -1.0908 -0.0544 25598TIP3 H238304 5.792 0.395 3.399 0.6763 0.0441 2.1618 25599TIP3 OH238305 6.712 1.872 1.050 0.1827 -0.1439 0.1660 25599TIP3 H138306 6.761 1.953 1.066 0.7119 -0.1269 -1.4119 25599TIP3 H238307 6.764 1.824 0.986 0.0335 -1.9090 1.3101 25600TIP3 OH238308 9.596 9.814 10.242 -0.1954 0.7749 -0.0420 25600TIP3 H138309 9.610 9.752 10.313 -1.2258 -0.3696 -0.7890 25600TIP3 H238310 9.506 9.844 10.254 -0.3869 0.5520 -0.8619 25601TIP3 OH238311 7.490 7.652 10.688 0.2936 0.1474 0.2458 25601TIP3 H138312 7.409 7.603 10.699 0.9960 -2.1365 -3.1206 25601TIP3 H238313 7.559 7.588 10.706 1.3943 1.5919 1.4217 25602TIP3 OH238314 3.704 4.905 9.840 0.1677 0.4140 0.3110 25602TIP3 H138315 3.622 4.905 9.791 -0.1881 0.0424 0.9015 25602TIP3 H238316 3.686 4.958 9.917 0.2487 -0.2709 0.8124 25603TIP3 OH238317 9.279 0.750 8.504 -0.6235 0.3844 0.3735 25603TIP3 H138318 9.353 0.806 8.477 -0.3575 -0.3988 -0.6016 25603TIP3 H238319 9.320 0.678 8.551 -1.0028 1.1867 1.9842 25604TIP3 OH238320 5.436 0.920 10.887 -0.3907 0.4689 0.0092 25604TIP3 H138321 5.467 1.001 10.846 0.5437 0.9307 1.5202 25604TIP3 H238322 5.513 0.862 10.887 -0.5935 0.1922 0.3739 25605TIP3 OH238323 9.072 11.601 9.555 -0.0728 -0.4069 -0.4225 25605TIP3 H138324 9.159 11.581 9.520 1.0983 -0.4583 2.2839 25605TIP3 H238325 9.071 11.560 9.642 -1.8190 1.7444 0.6687 25606TIP3 OH238326 7.019 9.458 1.882 0.4011 -0.0857 0.0709 25606TIP3 H138327 7.004 9.368 1.914 -0.9521 -0.0895 -0.4910 25606TIP3 H238328 6.931 9.495 1.876 0.6437 0.2052 -2.7633 25607TIP3 OH238329 5.197 5.286 2.637 -0.3793 -0.0529 -0.3759 25607TIP3 H138330 5.234 5.227 2.703 0.3260 0.9368 0.1509 25607TIP3 H238331 5.170 5.228 2.566 -1.1536 -1.1475 0.7601 25608TIP3 OH238332 6.728 1.781 3.076 -0.3189 -0.1123 -0.0232 25608TIP3 H138333 6.720 1.838 2.999 1.5864 1.2466 0.7194 25608TIP3 H238334 6.737 1.693 3.040 3.0271 0.7310 -1.5617 25609TIP3 OH238335 1.075 3.156 8.184 -0.4808 0.4281 -0.3114 25609TIP3 H138336 0.995 3.204 8.205 -2.0478 -0.2033 -4.0207 25609TIP3 H238337 1.047 3.066 8.173 0.9919 -0.0218 -0.5845 25610TIP3 OH238338 12.087 10.390 10.581 0.3113 0.2594 0.5207 25610TIP3 H138339 12.165 10.446 10.578 0.4217 0.3714 3.0492 25610TIP3 H238340 12.023 10.435 10.527 1.8466 0.3545 -1.3376 25611TIP3 OH238341 2.593 9.968 7.371 -0.4297 -0.3675 0.1873 25611TIP3 H138342 2.586 10.063 7.379 0.3552 -0.3626 1.0338 25611TIP3 H238343 2.685 9.949 7.390 -0.9334 -1.4394 1.8055 25612TIP3 OH238344 7.470 2.484 9.034 0.0833 0.6288 -0.6092 25612TIP3 H138345 7.490 2.494 9.127 -1.0419 1.0324 -0.3865 25612TIP3 H238346 7.467 2.573 9.000 -0.5833 0.5524 -0.7744 25613TIP3 OH238347 1.429 8.580 10.802 0.0198 -0.2518 0.3292 25613TIP3 H138348 1.350 8.559 10.754 1.3452 0.5126 -2.3691 25613TIP3 H238349 1.417 8.670 10.831 -1.1379 -0.9854 2.3260 25614TIP3 OH238350 1.452 6.071 2.648 0.2096 -0.8932 0.3148 25614TIP3 H138351 1.465 6.138 2.715 -3.3133 0.0518 0.2794 25614TIP3 H238352 1.417 5.996 2.696 1.7773 -1.8536 0.0245 25615TIP3 OH238353 7.838 3.762 3.122 -0.2145 -0.2862 0.5369 25615TIP3 H138354 7.858 3.673 3.150 0.6882 0.0389 0.9880 25615TIP3 H238355 7.868 3.817 3.194 -0.1725 0.4230 -0.0039 25616TIP3 OH238356 3.819 6.302 1.477 0.0881 0.1692 0.1374 25616TIP3 H138357 3.805 6.330 1.387 -0.9811 0.4709 0.3917 25616TIP3 H238358 3.734 6.310 1.519 0.4357 -0.5571 1.0215 25617TIP3 OH238359 2.422 9.836 9.009 -0.0622 -0.9236 -0.1295 25617TIP3 H138360 2.405 9.887 9.088 1.8851 0.3341 -0.4549 25617TIP3 H238361 2.401 9.746 9.033 1.4229 -0.7251 2.1724 25618TIP3 OH238362 0.568 10.062 0.678 0.0750 0.0778 -0.0955 25618TIP3 H138363 0.617 10.140 0.704 -0.3656 -0.0135 1.1071 25618TIP3 H238364 0.548 10.076 0.586 0.8611 0.9179 -0.1560 25619TIP3 OH238365 7.982 4.705 9.913 0.6329 -0.4647 -0.0964 25619TIP3 H138366 7.991 4.777 9.975 1.9012 -2.0632 1.7037 25619TIP3 H238367 7.911 4.732 9.855 2.5044 3.1825 -0.9483 25620TIP3 OH238368 10.297 3.568 8.187 -0.2625 -0.4106 0.3645 25620TIP3 H138369 10.385 3.573 8.150 -0.1913 -0.8859 0.4647 25620TIP3 H238370 10.310 3.576 8.282 -0.5880 2.6969 0.2590 25621TIP3 OH238371 11.234 7.796 10.090 -0.2467 0.3447 -0.3317 25621TIP3 H138372 11.236 7.702 10.071 -2.7218 0.3757 -1.1289 25621TIP3 H238373 11.302 7.833 10.033 0.9746 -0.9553 0.2204 25622TIP3 OH238374 0.741 0.337 8.484 -0.5671 0.3853 0.0110 25622TIP3 H138375 0.681 0.270 8.519 -1.6543 1.4200 0.2043 25622TIP3 H238376 0.707 0.419 8.518 -2.0699 1.5853 -3.8478 25623TIP3 OH238377 0.120 2.694 1.014 -0.2672 -0.0318 0.8059 25623TIP3 H138378 0.137 2.758 1.083 -1.7814 1.4429 -0.1307 25623TIP3 H238379 0.025 2.679 1.018 -0.2954 -0.3613 -0.5595 25624TIP3 OH238380 10.141 9.274 1.578 -0.1602 -0.2317 0.0400 25624TIP3 H138381 10.046 9.267 1.565 -0.1357 0.8584 -0.8821 25624TIP3 H238382 10.151 9.295 1.671 -0.8800 0.3477 -0.0051 25625TIP3 OH238383 6.426 9.004 3.336 0.2945 0.6149 0.1872 25625TIP3 H138384 6.440 9.087 3.382 -0.3166 1.4275 -1.0173 25625TIP3 H238385 6.476 8.940 3.386 0.8646 1.7272 1.0978 25626TIP3 OH238386 9.259 9.064 10.826 0.1536 0.4733 0.1357 25626TIP3 H138387 9.273 8.971 10.805 0.0073 0.8053 -1.5710 25626TIP3 H238388 9.346 9.102 10.826 0.0923 0.6216 -0.6576 25627TIP3 OH238389 0.265 5.196 1.885 0.1080 -0.1708 0.2536 25627TIP3 H138390 0.216 5.208 1.967 -0.6579 -0.8999 -0.0786 25627TIP3 H238391 0.287 5.103 1.884 -1.0896 -0.4668 -1.0078 25628TIP3 OH238392 0.089 4.305 8.824 -0.2961 -0.2988 0.3553 25628TIP3 H138393 0.021 4.314 8.757 0.9846 0.8952 -0.8578 25628TIP3 H238394 0.067 4.224 8.870 -2.3871 -0.0647 -0.1415 25629TIP3 OH238395 2.609 9.904 9.787 0.1485 0.0688 -0.4256 25629TIP3 H138396 2.638 9.871 9.872 -1.4071 -0.4885 -0.0815 25629TIP3 H238397 2.547 9.974 9.808 0.3844 0.5050 -1.1266 25630TIP3 OH238398 4.600 6.283 10.817 0.7108 -0.4184 0.1925 25630TIP3 H138399 4.522 6.298 10.763 1.4621 -2.7217 -1.6883 25630TIP3 H238400 4.672 6.274 10.754 2.3033 0.3608 1.8017 25631TIP3 OH238401 3.738 2.882 3.633 -0.4516 -0.4089 -0.4424 25631TIP3 H138402 3.748 2.829 3.713 -0.2033 -0.8222 -0.7420 25631TIP3 H238403 3.683 2.828 3.576 -0.3576 -0.2554 -0.6759 25632TIP3 OH238404 5.004 3.269 0.403 -0.5668 0.1862 0.0957 25632TIP3 H138405 4.942 3.197 0.386 -2.5615 1.2074 2.4275 25632TIP3 H238406 5.090 3.229 0.393 -1.4530 -1.2312 -3.6916 25633TIP3 OH238407 1.521 9.628 7.483 -0.0701 -0.2111 0.2470 25633TIP3 H138408 1.446 9.586 7.524 -1.5818 0.2698 -1.8490 25633TIP3 H238409 1.489 9.713 7.453 2.4829 1.9387 2.9466 25634TIP3 OH238410 1.354 12.163 9.349 0.4317 0.3256 -0.1089 25634TIP3 H138411 1.343 12.155 9.254 3.7952 1.9534 -0.7625 25634TIP3 H238412 1.448 0.007 9.361 -0.1092 2.2588 3.2765 25635TIP3 OH238413 8.348 5.636 8.321 0.4627 0.4001 -0.5213 25635TIP3 H138414 8.293 5.631 8.243 0.7092 -1.6266 -0.6150 25635TIP3 H238415 8.287 5.633 8.394 0.2995 1.2198 -0.6115 25636TIP3 OH238416 0.375 3.521 7.855 0.2201 -0.2868 -0.2226 25636TIP3 H138417 0.350 3.509 7.946 2.0229 -0.7856 0.2547 25636TIP3 H238418 0.396 3.614 7.847 -0.7433 -0.0733 -0.3661 25637TIP3 OH238419 8.508 10.288 8.231 0.1687 -0.1641 -0.3102 25637TIP3 H138420 8.570 10.346 8.187 1.2699 -1.9064 -1.1939 25637TIP3 H238421 8.440 10.271 8.166 0.6823 -1.0719 -0.6283 25638TIP3 OH238422 10.873 7.111 8.504 0.4225 0.0077 -0.3524 25638TIP3 H138423 10.887 7.035 8.449 -0.8053 -1.0485 0.7175 25638TIP3 H238424 10.784 7.100 8.538 1.1296 0.5420 1.8795 25639TIP3 OH238425 1.350 1.078 0.948 0.3075 -0.1829 0.3917 25639TIP3 H138426 1.317 1.007 0.892 -0.6741 0.2564 0.3868 25639TIP3 H238427 1.291 1.151 0.930 1.0688 0.5162 0.6959 25640TIP3 OH238428 0.197 9.301 0.149 -0.3532 0.4993 -0.2815 25640TIP3 H138429 0.247 9.294 0.231 1.5484 -0.6439 -1.4745 25640TIP3 H238430 0.221 9.222 0.100 0.2343 2.1595 -2.8384 25641TIP3 OH238431 1.756 11.948 2.015 0.5667 0.1132 -0.0075 25641TIP3 H138432 1.827 11.990 1.965 0.1385 1.4555 0.4546 25641TIP3 H238433 1.768 11.980 2.104 -0.7025 0.4784 0.0435 25642TIP3 OH238434 2.029 12.157 1.312 -0.1173 -0.5291 0.1376 25642TIP3 H138435 2.073 12.113 1.385 0.9734 -0.2521 -0.3387 25642TIP3 H238436 1.936 12.151 1.333 0.1516 -0.9728 1.2585 25643TIP3 OH238437 7.062 5.654 10.295 0.1815 0.0828 0.6840 25643TIP3 H138438 7.051 5.670 10.201 -1.1919 -2.0405 0.4095 25643TIP3 H238439 6.973 5.653 10.330 0.5811 -0.5557 1.7309 25644TIP3 OH238440 10.090 11.136 10.872 -0.3352 -0.3852 -0.4511 25644TIP3 H138441 10.163 11.075 10.880 -0.6858 -0.7409 0.0982 25644TIP3 H238442 10.025 11.088 10.822 -0.9324 -0.7811 0.6645 25645TIP3 OH238443 9.438 10.302 8.562 0.3230 -0.0665 0.5667 25645TIP3 H138444 9.488 10.238 8.611 -0.8902 -1.6037 -0.1096 25645TIP3 H238445 9.416 10.258 8.480 -1.6210 0.7358 0.5980 25646TIP3 OH238446 6.192 6.622 1.922 0.5414 0.0107 -0.2506 25646TIP3 H138447 6.258 6.648 1.987 1.2016 0.4265 -1.0689 25646TIP3 H238448 6.121 6.685 1.934 0.0615 -0.7336 0.9624 25647TIP3 OH238449 7.971 8.729 9.272 0.0783 0.0613 -0.3160 25647TIP3 H138450 8.002 8.657 9.328 -0.0285 0.5579 0.3891 25647TIP3 H238451 8.025 8.722 9.193 1.4939 0.4461 0.5785 25648TIP3 OH238452 0.897 6.658 10.337 -0.2450 0.1110 0.0287 25648TIP3 H138453 0.991 6.642 10.338 0.0738 1.7868 -0.6588 25648TIP3 H238454 0.883 6.716 10.263 -1.5465 1.3815 1.2098 25649TIP3 OH238455 3.938 6.204 0.323 0.5551 -0.2007 0.0240 25649TIP3 H138456 4.015 6.149 0.334 -0.0299 -0.8810 0.9142 25649TIP3 H238457 3.868 6.143 0.298 -0.1534 0.0883 1.2326 25650TIP3 OH238458 3.567 2.136 8.131 0.0702 0.0284 -0.1246 25650TIP3 H138459 3.604 2.154 8.217 -1.0323 1.4220 0.0912 25650TIP3 H238460 3.633 2.170 8.070 1.1594 -1.5599 0.1069 25651TIP3 OH238461 0.775 12.131 3.350 -0.2007 0.0118 -0.3110 25651TIP3 H138462 0.762 12.068 3.421 1.0224 -0.9933 -0.9252 25651TIP3 H238463 0.868 12.122 3.328 -0.6934 -0.1595 -2.4546 25652TIP3 OH238464 1.494 12.026 1.989 -0.5489 0.0585 0.2369 25652TIP3 H138465 1.588 12.008 1.983 -0.6740 -0.0157 -3.2185 25652TIP3 H238466 1.482 12.106 1.939 -2.7407 -2.2059 -3.3079 25653TIP3 OH238467 10.326 10.799 9.265 0.1046 -0.1563 0.2997 25653TIP3 H138468 10.421 10.801 9.254 0.0068 -2.4174 -1.5918 25653TIP3 H238469 10.313 10.770 9.356 1.2365 -0.5023 0.3638 25654TIP3 OH238470 9.878 9.338 10.226 -0.3744 0.6860 0.1738 25654TIP3 H138471 9.862 9.423 10.184 0.6620 0.7117 -0.2024 25654TIP3 H238472 9.973 9.328 10.224 -0.3895 0.1635 1.5119 25655TIP3 OH238473 3.627 5.770 9.224 -0.3743 0.7376 0.1784 25655TIP3 H138474 3.534 5.776 9.245 -0.1467 -1.3996 2.2643 25655TIP3 H238475 3.650 5.679 9.244 2.2643 1.3180 0.1573 25656TIP3 OH238476 6.719 11.505 0.060 -0.8943 0.2267 0.3002 25656TIP3 H138477 6.766 11.468 0.135 -1.4865 -1.6117 -0.1720 25656TIP3 H238478 6.707 11.597 0.082 2.4003 0.7091 0.7057 25657TIP3 OH238479 1.076 3.939 8.160 -0.0420 -0.0482 0.5689 25657TIP3 H138480 1.153 3.995 8.144 -0.1729 0.0342 0.2209 25657TIP3 H238481 1.104 3.852 8.133 0.5888 -0.4209 2.2898 25658TIP3 OH238482 2.040 0.168 8.576 -0.8278 0.3159 -0.6323 25658TIP3 H138483 2.026 0.085 8.621 -1.4437 1.5608 1.5840 25658TIP3 H238484 2.088 0.223 8.638 -1.1414 1.9106 -1.7175 25659TIP3 OH238485 8.115 6.237 11.000 0.4379 0.2386 -0.2397 25659TIP3 H138486 8.113 6.207 0.023 -1.4253 -0.9927 -0.6259 25659TIP3 H238487 8.204 6.216 10.970 1.0397 0.5693 1.2486 25660TIP3 OH238488 3.083 5.766 10.641 -0.2056 0.6692 0.2068 25660TIP3 H138489 3.153 5.769 10.575 0.1582 -1.2446 0.4623 25660TIP3 H238490 3.100 5.686 10.690 -1.2142 1.4092 1.8280 25661TIP3 OH238491 0.099 7.218 11.001 0.2837 -0.2982 -0.2575 25661TIP3 H138492 0.184 7.222 11.044 0.1417 -0.6417 0.0489 25661TIP3 H238493 0.109 7.149 10.935 0.3358 -0.1257 -0.4346 25662TIP3 OH238494 8.416 5.590 9.725 0.3275 0.6080 0.0182 25662TIP3 H138495 8.333 5.614 9.684 -0.4314 0.2331 1.2674 25662TIP3 H238496 8.474 5.663 9.705 -0.9507 1.9406 0.9411 25663TIP3 OH238497 1.393 3.482 8.923 0.1542 -0.2234 -0.1644 25663TIP3 H138498 1.320 3.535 8.957 0.6694 0.6225 -0.3407 25663TIP3 H238499 1.406 3.414 8.989 -1.0025 -0.5947 -0.2900 25664TIP3 OH238500 9.488 0.958 1.316 0.2725 -0.3094 0.1912 25664TIP3 H138501 9.566 1.006 1.289 1.0791 0.1054 2.9261 25664TIP3 H238502 9.521 0.873 1.345 -0.1657 0.0630 1.8743 25665TIP3 OH238503 11.697 0.825 10.240 0.9091 0.2203 -0.1537 25665TIP3 H138504 11.670 0.814 10.331 1.2792 -1.2136 -0.1891 25665TIP3 H238505 11.617 0.849 10.194 0.7904 1.3214 0.5949 25666TIP3 OH238506 2.206 0.300 9.985 -0.3787 -0.3889 -0.2239 25666TIP3 H138507 2.189 0.391 9.959 -1.3065 -0.3166 0.5675 25666TIP3 H238508 2.297 0.285 9.961 -0.4415 0.4956 -1.0891 25667TIP3 OH238509 2.553 0.408 1.744 -1.0333 0.3405 -0.3082 25667TIP3 H138510 2.498 0.336 1.774 -0.5596 0.0238 -0.1908 25667TIP3 H238511 2.583 0.382 1.657 -3.4801 1.8500 -1.6924 25668TIP3 OH238512 10.081 2.192 7.916 -0.2237 -0.5383 0.4731 25668TIP3 H138513 10.153 2.216 7.858 -0.2854 -1.5104 -0.0246 25668TIP3 H238514 10.061 2.101 7.894 -0.3288 -0.8936 1.9533 25669TIP3 OH238515 0.280 1.746 10.061 -0.8069 0.1152 -0.0932 25669TIP3 H138516 0.253 1.654 10.061 0.4108 -0.2614 0.1171 25669TIP3 H238517 0.375 1.743 10.072 -0.5071 1.3452 -1.9195 25670TIP3 OH238518 11.342 7.761 2.801 0.5677 -0.2529 -0.2234 25670TIP3 H138519 11.321 7.854 2.805 -0.0184 -0.2760 -1.9403 25670TIP3 H238520 11.288 7.727 2.730 1.6047 -1.6702 -0.3844 25671TIP3 OH238521 3.786 1.687 3.112 0.3855 0.1028 -0.2113 25671TIP3 H138522 3.785 1.654 3.202 0.6931 -0.5271 -0.4340 25671TIP3 H238523 3.879 1.702 3.093 0.7145 -2.8833 -1.5145 25672TIP3 OH238524 7.368 7.062 9.981 -0.1447 -0.2042 0.1345 25672TIP3 H138525 7.413 7.114 9.915 0.0623 -0.8808 -0.2667 25672TIP3 H238526 7.373 7.115 10.061 -0.1897 0.5085 -0.3281 25673TIP3 OH238527 0.277 0.822 9.652 -0.1831 -0.0333 0.2864 25673TIP3 H138528 0.363 0.859 9.637 -0.4150 0.2381 -0.3881 25673TIP3 H238529 0.294 0.732 9.683 0.3246 -0.1857 -0.4222 25674TIP3 OH238530 8.654 1.782 1.314 -0.3179 0.3773 -1.0881 25674TIP3 H138531 8.693 1.868 1.329 -0.6713 0.2790 0.6038 25674TIP3 H238532 8.667 1.735 1.397 -4.1040 0.3786 -0.3157 25675TIP3 OH238533 1.923 3.390 10.281 0.0012 -0.1444 0.1171 25675TIP3 H138534 1.854 3.457 10.285 -0.9802 -0.8610 -2.6014 25675TIP3 H238535 1.987 3.418 10.347 -0.2397 3.6081 -1.0019 25676TIP3 OH238536 10.270 8.946 0.610 0.2462 -0.0327 -0.3451 25676TIP3 H138537 10.194 8.987 0.651 0.0485 1.4347 -2.0609 25676TIP3 H238538 10.235 8.893 0.539 0.6611 -1.5564 0.5611 25677TIP3 OH238539 2.928 7.355 9.240 0.2985 0.2592 0.1902 25677TIP3 H138540 2.894 7.269 9.216 -0.4195 1.2996 -2.9615 25677TIP3 H238541 2.906 7.365 9.333 -0.6609 -2.4124 0.3332 25678TIP3 OH238542 8.911 6.348 9.237 -0.2185 -0.8471 0.0782 25678TIP3 H138543 8.892 6.404 9.313 2.9810 0.8374 -0.1733 25678TIP3 H238544 8.957 6.272 9.275 0.2106 -0.6514 -0.0469 25679TIP3 OH238545 2.844 8.902 3.530 -0.3996 0.1765 0.1077 25679TIP3 H138546 2.762 8.944 3.555 -1.2216 -0.0187 -2.1099 25679TIP3 H238547 2.887 8.965 3.472 0.9813 0.1999 1.0862 25680TIP3 OH238548 7.393 9.832 3.040 -0.2260 0.2204 -0.7137 25680TIP3 H138549 7.425 9.746 3.069 -1.7705 -0.3738 -0.7164 25680TIP3 H238550 7.458 9.893 3.074 0.0113 -0.7921 0.7578 25681TIP3 OH238551 1.611 8.921 2.373 0.1773 -0.2599 0.2486 25681TIP3 H138552 1.685 8.939 2.315 -0.0823 -1.6953 -0.5641 25681TIP3 H238553 1.586 9.007 2.406 2.8094 0.2000 1.3314 25682TIP3 OH238554 8.380 0.133 9.840 0.3204 0.4908 0.5198 25682TIP3 H138555 8.355 0.101 9.753 0.9241 0.4364 0.3602 25682TIP3 H238556 8.337 0.218 9.847 -0.1129 0.2865 0.3559 25683TIP3 OH238557 7.863 9.099 8.540 0.3051 -0.1421 0.6489 25683TIP3 H138558 7.917 9.086 8.618 -0.1637 -1.5078 0.7613 25683TIP3 H238559 7.784 9.048 8.556 -0.7061 1.1844 0.1434 25684TIP3 OH238560 1.446 5.243 0.557 0.5351 0.0044 -0.8183 25684TIP3 H138561 1.455 5.214 0.466 1.3361 -0.7011 -0.5314 25684TIP3 H238562 1.449 5.162 0.608 0.0759 0.3940 -0.1655 25685TIP3 OH238563 11.002 10.683 7.078 0.2776 0.1439 0.5644 25685TIP3 H138564 11.082 10.668 7.028 0.7650 1.2983 0.9690 25685TIP3 H238565 11.031 10.729 7.156 -0.8924 1.4170 0.2838 25686TIP3 OH238566 0.641 5.569 0.480 -0.4374 0.0655 -0.0348 25686TIP3 H138567 0.573 5.503 0.487 -0.4923 0.2144 0.8931 25686TIP3 H238568 0.595 5.652 0.496 0.2002 0.0516 2.0160 25687TIP3 OH238569 5.507 8.608 7.506 -0.2260 -0.4174 0.1722 25687TIP3 H138570 5.455 8.591 7.427 -1.4580 -1.0288 1.0824 25687TIP3 H238571 5.444 8.635 7.572 0.8194 0.3645 0.8919 25688TIP3 OH238572 2.587 3.693 2.963 -0.3653 -0.0627 0.3629 25688TIP3 H138573 2.505 3.711 2.917 0.4056 -2.0006 -1.9649 25688TIP3 H238574 2.559 3.666 3.051 -2.1346 0.4215 -0.0096 25689TIP3 OH238575 11.846 6.597 8.823 -0.2622 -0.5930 -0.4026 25689TIP3 H138576 11.933 6.556 8.824 0.1796 0.2958 1.8809 25689TIP3 H238577 11.787 6.528 8.853 -0.4401 -1.2440 -2.0932 25690TIP3 OH238578 2.097 8.151 3.723 -0.5973 0.7228 0.3262 25690TIP3 H138579 2.006 8.147 3.751 0.0644 1.3748 2.8953 25690TIP3 H238580 2.145 8.104 3.791 0.9206 -0.4898 -1.4926 25691TIP3 OH238581 2.220 8.647 9.962 0.7913 -0.1197 0.0353 25691TIP3 H138582 2.236 8.552 9.970 1.6841 0.0201 0.0941 25691TIP3 H238583 2.307 8.686 9.970 0.6663 0.6011 -1.6479 25692TIP3 OH238584 9.774 0.601 1.091 0.1896 0.4168 0.3924 25692TIP3 H138585 9.822 0.558 1.162 1.1187 -0.0203 -0.4853 25692TIP3 H238586 9.689 0.556 1.090 0.7090 -0.5804 0.2736 25693TIP3 OH238587 9.775 5.787 3.338 -0.2667 -0.3389 -0.5512 25693TIP3 H138588 9.697 5.753 3.296 -0.0532 0.0710 -1.2987 25693TIP3 H238589 9.746 5.812 3.426 -0.7168 -1.1924 -0.4496 25694TIP3 OH238590 10.058 9.409 2.028 0.4149 0.5338 -0.2967 25694TIP3 H138591 10.013 9.415 2.112 1.0395 -1.9658 0.3024 25694TIP3 H238592 10.020 9.479 1.975 -1.7940 0.5737 1.2215 25695TIP3 OH238593 0.263 0.937 1.297 0.0300 0.8354 -0.4621 25695TIP3 H138594 0.199 0.990 1.345 1.0943 1.1792 0.6380 25695TIP3 H238595 0.227 0.848 1.299 -0.3239 0.9834 0.3091 25696TIP3 OH238596 8.643 7.379 1.512 0.1444 0.1336 -0.2197 25696TIP3 H138597 8.681 7.408 1.595 -0.2425 -0.0149 0.0134 25696TIP3 H238598 8.623 7.286 1.527 0.2898 0.0473 -0.5578 25697TIP3 OH238599 0.184 3.337 8.829 0.2024 0.0327 0.2149 25697TIP3 H138600 0.198 3.430 8.847 0.8178 -0.0688 0.3056 25697TIP3 H238601 0.090 3.323 8.841 0.2292 0.4749 0.9863 25698TIP3 OH238602 6.126 5.167 0.750 -1.1153 0.2262 -0.2814 25698TIP3 H138603 6.207 5.196 0.791 -0.2878 0.2787 -1.8783 25698TIP3 H238604 6.086 5.109 0.815 -0.2784 0.9093 0.9024 25699TIP3 OH238605 4.245 4.521 0.640 0.5670 -0.1388 0.0066 25699TIP3 H138606 4.158 4.559 0.635 0.5880 0.0297 0.7613 25699TIP3 H238607 4.292 4.559 0.566 -0.2823 -0.9992 -0.9991 25700TIP3 OH238608 2.640 3.689 9.218 -0.1541 -0.3766 -0.1315 25700TIP3 H138609 2.614 3.621 9.155 -0.0565 -0.1265 -0.4458 25700TIP3 H238610 2.638 3.645 9.303 -3.2545 0.0224 0.1219 25701TIP3 OH238611 10.488 8.537 11.022 0.2249 -0.3272 0.2142 25701TIP3 H138612 10.561 8.544 10.961 -0.1754 -0.9761 -0.3468 25701TIP3 H238613 10.529 8.543 0.041 1.0088 -1.1650 -0.0776 25702TIP3 OH238614 7.660 0.852 2.002 -0.5562 -0.4929 -0.0657 25702TIP3 H138615 7.643 0.926 1.944 -2.4664 1.5920 2.9226 25702TIP3 H238616 7.752 0.863 2.028 -0.9996 1.3857 0.9195 25703TIP3 OH238617 3.524 9.592 8.017 -0.1005 -0.4995 -0.3161 25703TIP3 H138618 3.530 9.687 8.010 1.1431 -0.5260 0.1297 25703TIP3 H238619 3.566 9.559 7.938 1.9025 -0.6591 0.7229 25704TIP3 OH238620 1.274 11.585 1.043 -0.3297 0.2831 0.0956 25704TIP3 H138621 1.351 11.629 1.008 0.5275 -1.6298 -0.5447 25704TIP3 H238622 1.213 11.581 0.970 0.2920 -1.0847 -0.3831 25705TIP3 OH238623 9.896 10.239 2.116 -0.1587 0.5638 0.7323 25705TIP3 H138624 9.895 10.176 2.187 0.6075 -0.6292 -0.2718 25705TIP3 H238625 9.988 10.264 2.106 -0.1791 0.3410 -0.1414 25706TIP3 OH238626 10.174 10.363 0.795 -0.5243 -0.6471 0.2223 25706TIP3 H138627 10.194 10.446 0.751 -2.0870 0.2632 1.1542 25706TIP3 H238628 10.104 10.325 0.743 -1.5206 -0.1591 1.1548 25707TIP3 OH238629 0.324 3.034 2.257 -0.3382 -0.1100 -0.3768 25707TIP3 H138630 0.306 2.976 2.331 -2.2652 -0.4598 -1.0455 25707TIP3 H238631 0.242 3.082 2.244 0.6930 1.6136 -0.8643 25708TIP3 OH238632 11.333 3.264 8.298 0.2133 -0.0252 0.1957 25708TIP3 H138633 11.393 3.206 8.252 -1.3772 -1.9795 0.4214 25708TIP3 H238634 11.386 3.341 8.321 1.8130 -0.3194 -2.1634 25709TIP3 OH238635 7.122 3.287 3.410 0.2086 -0.3707 -0.5558 25709TIP3 H138636 7.070 3.272 3.489 2.4407 -2.4149 0.6774 25709TIP3 H238637 7.174 3.364 3.430 -0.2614 -0.0280 -0.6355 25710TIP3 OH238638 7.450 11.051 2.992 0.2531 0.6465 -0.0961 25710TIP3 H138639 7.484 11.119 3.050 -0.7314 -0.2495 1.6083 25710TIP3 H238640 7.379 11.010 3.042 0.4139 -1.2292 -1.3187 25711TIP3 OH238641 1.019 2.520 1.409 -0.2707 -0.0748 0.1286 25711TIP3 H138642 1.072 2.517 1.489 0.5144 0.4200 -0.3558 25711TIP3 H238643 1.056 2.451 1.354 0.4541 0.8328 -0.5526 25712TIP3 OH238644 10.548 2.519 8.196 -0.0533 0.0850 0.5051 25712TIP3 H138645 10.495 2.477 8.265 -0.2585 -0.6712 -0.1030 25712TIP3 H238646 10.491 2.588 8.162 -0.2845 -0.1091 0.4963 25713TIP3 OH238647 10.921 4.508 6.789 -0.0171 -0.0739 -0.2822 25713TIP3 H138648 10.924 4.481 6.698 1.9841 0.5820 -0.4651 25713TIP3 H238649 10.995 4.569 6.799 -0.0609 -0.2685 1.8151 25714TIP3 OH238650 10.192 9.754 1.698 0.1437 -0.1030 0.2498 25714TIP3 H138651 10.130 9.824 1.676 -2.2000 -1.7313 1.1689 25714TIP3 H238652 10.137 9.676 1.708 2.8315 -2.7194 -3.0289 25715TIP3 OH238653 1.121 6.576 3.647 -0.1123 0.0007 -0.7542 25715TIP3 H138654 1.080 6.540 3.726 -0.4994 0.7779 -0.5907 25715TIP3 H238655 1.053 6.629 3.607 0.3373 0.2553 -1.1850 25716TIP3 OH238656 11.072 3.213 1.602 -0.1697 0.1951 0.1009 25716TIP3 H138657 11.063 3.144 1.667 -1.8676 -1.5459 -1.8239 25716TIP3 H238658 11.033 3.290 1.643 -3.4749 -1.4599 0.3763 25717TIP3 OH238659 11.514 7.702 10.776 -0.0979 -0.0631 0.5225 25717TIP3 H138660 11.493 7.792 10.800 1.4615 0.7424 -0.9266 25717TIP3 H238661 11.551 7.663 10.855 2.8157 1.7997 0.2019 25718TIP3 OH238662 0.976 1.708 0.153 0.1294 0.2903 -0.0238 25718TIP3 H138663 1.015 1.655 0.084 0.6971 0.6283 0.0291 25718TIP3 H238664 1.051 1.747 0.198 -0.2552 0.5163 0.4274 25719TIP3 OH238665 3.680 5.626 1.501 -0.1685 -0.0549 0.6128 25719TIP3 H138666 3.727 5.583 1.430 -0.3458 1.3035 -0.3642 25719TIP3 H238667 3.602 5.571 1.514 1.6571 -2.4632 2.4207 25720TIP3 OH238668 4.983 4.156 10.631 -0.3352 0.2527 -0.5265 25720TIP3 H138669 5.076 4.150 10.652 -0.9211 -2.2814 1.9747 25720TIP3 H238670 4.975 4.116 10.545 1.0031 1.9216 -1.4839 25721TIP3 OH238671 4.699 5.031 10.884 -0.6179 0.2806 -0.5051 25721TIP3 H138672 4.789 5.030 10.916 -1.1995 -0.0284 1.2434 25721TIP3 H238673 4.672 5.122 10.890 -0.4503 0.3674 -0.9952 25722TIP3 OH238674 3.886 9.812 0.126 -0.4130 -0.0507 -0.5268 25722TIP3 H138675 3.871 9.773 0.212 -0.2854 -1.6347 -1.1997 25722TIP3 H238676 3.909 9.739 0.070 -1.1335 0.8681 -2.0794 25723TIP3 OH238677 7.055 10.253 2.370 0.1121 0.4221 -1.0569 25723TIP3 H138678 7.026 10.335 2.332 1.2218 1.1524 -0.3876 25723TIP3 H238679 7.056 10.269 2.464 2.7823 0.5319 -1.0344 25724TIP3 OH238680 11.365 4.938 1.016 -0.4088 0.5308 -0.4379 25724TIP3 H138681 11.409 5.023 1.012 -0.5788 0.6830 0.7040 25724TIP3 H238682 11.280 4.957 1.054 -0.3903 -0.1773 -0.0422 25725TIP3 OH238683 0.018 10.639 9.791 -1.1494 -0.4380 -0.1933 25725TIP3 H138684 0.013 10.543 9.791 -1.8023 -0.4106 0.2993 25725TIP3 H238685 0.112 10.657 9.787 -1.0557 -1.0696 -2.0198 25726TIP3 OH238686 0.544 8.823 9.268 0.6446 -0.0352 -0.4587 25726TIP3 H138687 0.510 8.884 9.203 0.6840 0.3893 -0.0800 25726TIP3 H238688 0.526 8.864 9.352 3.3824 0.9606 -0.2462 25727TIP3 OH238689 1.334 10.764 1.892 -0.3222 -0.6019 -0.1755 25727TIP3 H138690 1.373 10.834 1.841 0.0808 1.2956 2.5152 25727TIP3 H238691 1.240 10.769 1.873 -0.0088 -1.2416 -2.1073 25728TIP3 OH238692 7.293 1.785 2.674 -0.1320 0.3377 -0.1937 25728TIP3 H138693 7.353 1.750 2.740 -1.0117 -0.7235 0.0639 25728TIP3 H238694 7.333 1.868 2.648 1.1659 -0.0857 0.3554 25729TIP3 OH238695 10.300 6.692 10.190 0.1564 -0.0919 0.5546 25729TIP3 H138696 10.278 6.620 10.131 -1.8260 0.4350 0.5893 25729TIP3 H238697 10.250 6.674 10.270 -0.4424 1.3298 0.5327 25730TIP3 OH238698 5.893 10.598 8.757 0.2467 -0.3889 -0.3537 25730TIP3 H138699 5.981 10.621 8.786 -0.3211 2.4976 -0.6108 25730TIP3 H238700 5.889 10.630 8.666 -1.6333 1.4229 0.2883 25731TIP3 OH238701 8.856 3.008 9.484 0.3990 0.1431 -0.0314 25731TIP3 H138702 8.868 3.024 9.390 -0.8786 -0.8442 -0.3986 25731TIP3 H238703 8.931 2.954 9.508 1.0638 0.9111 -0.3319 25732TIP3 OH238704 7.868 10.637 8.035 0.3266 -0.1637 0.2800 25732TIP3 H138705 7.858 10.629 7.940 -1.4583 -4.0133 0.6250 25732TIP3 H238706 7.788 10.682 8.063 -0.4531 -1.4506 0.1625 25733TIP3 OH238707 8.522 0.916 0.922 0.0054 0.1784 0.1962 25733TIP3 H138708 8.518 0.922 1.018 -2.0939 0.6691 0.1368 25733TIP3 H238709 8.615 0.919 0.901 0.4561 1.3739 2.1426 25734TIP3 OH238710 9.063 4.180 1.494 -0.0710 -0.3326 0.2729 25734TIP3 H138711 9.075 4.256 1.437 1.4292 0.1826 1.2233 25734TIP3 H238712 8.969 4.175 1.508 -0.1166 2.3869 1.5478 25735TIP3 OH238713 2.517 3.896 2.285 -0.2467 -0.1491 0.2318 25735TIP3 H138714 2.563 3.977 2.305 -0.9065 0.4933 -0.8052 25735TIP3 H238715 2.430 3.908 2.322 -0.1042 -0.7152 0.7700 25736TIP3 OH238716 4.608 9.870 0.029 -0.9393 -0.4739 -0.0615 25736TIP3 H138717 4.522 9.912 0.024 -0.5396 0.6197 1.3885 25736TIP3 H238718 4.602 9.814 0.107 -0.8291 -1.6286 -0.8651 25737TIP3 OH238719 0.940 11.424 1.794 0.5208 -0.1774 -0.2760 25737TIP3 H138720 0.984 11.352 1.838 -0.4789 -0.5929 0.0804 25737TIP3 H238721 0.948 11.498 1.855 0.1038 -0.4501 0.1213 25738TIP3 OH238722 0.954 10.979 0.313 -0.0449 -0.1673 -0.0157 25738TIP3 H138723 0.914 10.900 0.349 2.0221 -1.4901 -0.4784 25738TIP3 H238724 0.988 11.026 0.389 -0.2585 -0.3104 0.1695 25739TIP3 OH238725 2.079 8.718 0.190 -0.2259 0.1950 0.2556 25739TIP3 H138726 1.996 8.670 0.188 -0.8620 1.1832 1.3596 25739TIP3 H238727 2.068 8.786 0.124 0.0866 -0.2512 -0.2605 25740TIP3 OH238728 11.632 12.098 0.152 -0.3422 -0.1126 0.1958 25740TIP3 H138729 11.716 12.058 0.173 0.5801 1.3127 -0.5563 25740TIP3 H238730 11.571 12.064 0.217 0.9248 -0.8291 1.0392 25741TIP3 OH238731 5.736 10.962 8.054 -0.0276 -0.4317 -0.2398 25741TIP3 H138732 5.658 10.934 8.007 0.0410 -4.5984 1.6988 25741TIP3 H238733 5.808 10.952 7.991 -0.2984 -3.1372 -0.2147 25742TIP3 OH238734 5.226 6.782 1.080 -0.4936 0.8628 0.3315 25742TIP3 H138735 5.244 6.692 1.106 0.7412 0.6244 -1.1656 25742TIP3 H238736 5.216 6.830 1.162 -1.6280 -0.6947 1.1557 25743TIP3 OH238737 0.619 8.073 9.346 -0.1838 0.2142 0.0215 25743TIP3 H138738 0.538 8.115 9.317 0.1643 0.2240 -0.9704 25743TIP3 H238739 0.623 8.092 9.440 -1.9142 -0.7712 0.3628 25744TIP3 OH238740 2.119 7.407 1.268 -0.0517 -0.4499 0.1049 25744TIP3 H138741 2.147 7.491 1.232 -0.4304 -0.0978 0.6204 25744TIP3 H238742 2.096 7.426 1.359 0.6529 -1.2804 0.4700 25745TIP3 OH238743 5.211 2.000 9.349 0.4875 -0.8253 -0.0769 25745TIP3 H138744 5.131 1.950 9.368 0.6186 -1.2594 -0.6410 25745TIP3 H238745 5.179 2.082 9.311 0.3195 -1.3044 -1.0049 25746TIP3 OH238746 10.883 0.117 10.413 0.4356 0.7999 0.0189 25746TIP3 H138747 10.899 0.025 10.391 0.0006 0.8211 -0.3775 25746TIP3 H238748 10.841 0.114 10.499 0.6630 0.6436 0.1274 25747TIP3 OH238749 3.078 4.721 0.247 -0.1029 0.1207 0.2703 25747TIP3 H138750 3.114 4.718 0.158 0.3614 -2.3496 0.4764 25747TIP3 H238751 2.984 4.728 0.234 0.0503 1.2183 -0.3711 25748TIP3 OH238752 2.302 2.363 8.167 -0.3292 -0.4851 -0.6153 25748TIP3 H138753 2.249 2.293 8.204 1.0861 -0.2915 2.0331 25748TIP3 H238754 2.392 2.334 8.179 0.3743 -0.9476 -5.2651 25749TIP3 OH238755 11.424 2.664 1.229 0.0945 -0.3464 -0.2160 25749TIP3 H138756 11.498 2.681 1.287 1.1017 -0.1952 -1.5042 25749TIP3 H238757 11.421 2.568 1.222 -0.0598 -0.3679 0.1065 25750TIP3 OH238758 5.204 3.851 10.810 0.0342 -0.5516 -0.4722 25750TIP3 H138759 5.120 3.819 10.776 0.2421 -0.7883 -0.7643 25750TIP3 H238760 5.269 3.794 10.769 0.2998 -0.7401 0.2099 25751TIP3 OH238761 6.999 2.848 9.418 0.3062 0.1832 -0.3158 25751TIP3 H138762 6.922 2.792 9.432 -1.5082 2.6284 0.1760 25751TIP3 H238763 7.028 2.827 9.330 -0.2045 -1.6085 -0.1000 25752TIP3 OH238764 2.002 1.622 7.757 -0.4537 0.3790 -0.4806 25752TIP3 H138765 2.058 1.673 7.698 0.8163 -2.2151 -1.6714 25752TIP3 H238766 2.046 1.625 7.842 -1.3401 2.6256 -0.0232 25753TIP3 OH238767 4.977 9.180 0.632 -0.2773 0.3193 -0.1895 25753TIP3 H138768 4.947 9.269 0.613 -0.5487 0.0860 -0.9307 25753TIP3 H238769 4.994 9.179 0.726 -1.4927 0.7969 0.0578 25754TIP3 OH238770 7.128 10.424 7.561 0.6093 0.3397 0.0769 25754TIP3 H138771 7.063 10.485 7.529 -0.4697 0.5382 2.4044 25754TIP3 H238772 7.106 10.411 7.654 2.6581 -1.1755 0.4507 25755TIP3 OH238773 3.776 9.481 8.070 -0.0887 0.6428 1.0265 25755TIP3 H138774 3.762 9.393 8.035 0.2335 1.1727 -0.5185 25755TIP3 H238775 3.690 9.521 8.069 0.2512 1.4313 -1.4548 25756TIP3 OH238776 0.757 8.844 9.984 -0.0716 0.3093 0.1087 25756TIP3 H138777 0.748 8.826 10.077 2.0247 0.6598 0.4200 25756TIP3 H238778 0.826 8.910 9.978 1.1130 -0.9873 -1.7563 25757TIP3 OH238779 4.182 6.036 2.057 0.1053 0.2440 -0.2650 25757TIP3 H138780 4.132 6.007 1.981 -0.4372 1.2322 -0.3060 25757TIP3 H238781 4.139 6.117 2.085 0.8061 0.3454 0.5875 25758TIP3 OH238782 7.755 5.091 0.793 -0.1567 -0.1559 0.3118 25758TIP3 H138783 7.745 5.158 0.861 0.4050 -1.5390 1.8433 25758TIP3 H238784 7.819 5.128 0.732 0.0985 0.7243 1.0822 25759TIP3 OH238785 12.009 0.461 7.416 0.1395 -0.1305 -0.1831 25759TIP3 H138786 11.973 0.541 7.455 0.6399 -0.6755 1.4748 25759TIP3 H238787 12.080 0.492 7.359 -1.4352 0.7782 -1.7637 25760TIP3 OH238788 11.532 8.853 10.424 -0.2170 -0.0877 0.1718 25760TIP3 H138789 11.592 8.924 10.402 -1.4795 0.7598 -0.6959 25760TIP3 H238790 11.581 8.798 10.485 0.9530 1.2778 0.5132 25761TIP3 OH238791 5.790 10.372 3.852 0.5567 -0.6242 -0.6812 25761TIP3 H138792 5.796 10.402 3.943 -0.0845 0.9770 -1.1244 25761TIP3 H238793 5.707 10.324 3.849 -0.4402 1.0197 -0.8232 25762TIP3 OH238794 7.699 10.269 0.007 -0.8617 -0.0133 -0.4333 25762TIP3 H138795 7.772 10.314 11.032 -0.7312 -1.3432 -1.7195 25762TIP3 H238796 7.737 10.187 0.039 -1.6418 -0.4161 -0.5135 25763TIP3 OH238797 8.128 1.296 8.714 -0.6436 -0.3035 -0.5897 25763TIP3 H138798 8.086 1.374 8.751 1.0255 -0.3636 1.6523 25763TIP3 H238799 8.167 1.252 8.789 1.8277 -1.1977 -2.2694 25764TIP3 OH238800 6.654 9.351 11.046 -0.4903 -0.6479 -0.4773 25764TIP3 H138801 6.632 9.381 10.958 1.5189 0.5895 -0.6350 25764TIP3 H238802 6.708 9.274 11.033 -0.4664 -0.6615 -0.3047 25765TIP3 OH238803 5.771 11.224 3.178 0.1669 0.4734 0.4176 25765TIP3 H138804 5.761 11.176 3.261 1.3158 -0.8355 -0.1568 25765TIP3 H238805 5.706 11.186 3.120 0.0478 0.6862 0.4100 25766TIP3 OH238806 5.067 1.068 1.410 0.1585 0.0346 0.4740 25766TIP3 H138807 5.054 1.010 1.486 0.2591 2.1560 2.1950 25766TIP3 H238808 5.161 1.081 1.406 0.3266 -1.2767 -1.0532 25767TIP3 OH238809 0.646 5.743 1.351 0.0850 -0.1167 0.6256 25767TIP3 H138810 0.741 5.740 1.347 0.0530 -0.3703 0.0727 25767TIP3 H238811 0.616 5.690 1.278 -0.4916 -1.7853 1.9923 25768TIP3 OH238812 0.552 7.293 7.051 0.3519 0.0943 -0.4832 25768TIP3 H138813 0.586 7.204 7.043 0.1537 0.1859 -3.8432 25768TIP3 H238814 0.627 7.349 7.029 0.5683 0.8616 1.9239 25769TIP3 OH238815 0.865 0.585 1.541 0.7627 0.1143 -0.0805 25769TIP3 H138816 0.902 0.511 1.493 -1.9746 -0.4152 -1.5882 25769TIP3 H238817 0.793 0.616 1.486 -0.9213 1.1671 2.4945 25770TIP3 OH238818 5.997 2.192 0.105 0.0715 -0.0312 0.3233 25770TIP3 H138819 6.073 2.248 0.119 -0.4993 0.6910 0.6555 25770TIP3 H238820 6.019 2.139 0.029 0.8169 0.3120 0.2903 25771TIP3 OH238821 11.675 11.219 1.849 -0.2621 -0.0594 -0.0614 25771TIP3 H138822 11.731 11.280 1.896 -1.0271 -0.0209 0.8133 25771TIP3 H238823 11.705 11.225 1.758 -0.3450 1.6461 -0.0060 25772TIP3 OH238824 7.954 11.391 2.168 -0.7401 -0.2912 0.3387 25772TIP3 H138825 7.947 11.295 2.165 1.3352 -0.5140 0.9041 25772TIP3 H238826 7.968 11.416 2.077 1.0194 -0.8020 0.4286 25773TIP3 OH238827 2.450 8.196 7.874 -0.1551 -0.6671 0.4262 25773TIP3 H138828 2.376 8.258 7.878 0.0406 -0.3644 -0.4577 25773TIP3 H238829 2.442 8.144 7.954 -1.0926 -0.3659 0.5388 25774TIP3 OH238830 5.900 0.699 0.774 0.0546 -0.1669 0.2432 25774TIP3 H138831 5.855 0.776 0.808 -0.5524 0.1493 -1.1940 25774TIP3 H238832 5.993 0.717 0.787 -0.1202 0.3383 0.8439 25775TIP3 OH238833 1.291 10.723 3.126 -0.1076 -0.3660 -0.0990 25775TIP3 H138834 1.332 10.714 3.212 -0.5868 -1.9884 -0.0134 25775TIP3 H238835 1.288 10.634 3.090 -0.2776 0.2162 -1.6377 25776TIP3 OH238836 5.337 5.360 2.155 0.0111 0.0069 0.0415 25776TIP3 H138837 5.426 5.335 2.182 -0.3619 -0.3836 0.9648 25776TIP3 H238838 5.334 5.339 2.062 0.7319 -0.4506 0.1056 25777TIP3 OH238839 6.094 5.482 8.188 -0.1592 0.0880 -0.5495 25777TIP3 H138840 6.018 5.449 8.141 -0.3074 0.9518 -0.9366 25777TIP3 H238841 6.083 5.452 8.278 -1.3509 0.8559 -0.4275 25778TIP3 OH238842 1.627 10.353 8.304 -0.4210 0.1997 0.2906 25778TIP3 H138843 1.577 10.397 8.373 0.0735 0.8191 0.2559 25778TIP3 H238844 1.687 10.420 8.271 -0.1732 -0.2918 -0.2680 25779TIP3 OH238845 2.686 6.526 0.981 0.6300 0.0882 0.1435 25779TIP3 H138846 2.780 6.505 0.982 0.4066 -1.4726 -2.5163 25779TIP3 H238847 2.643 6.442 0.968 -1.2219 0.7140 1.8681 25780TIP3 OH238848 8.032 7.984 2.595 -1.0286 0.0698 0.3288 25780TIP3 H138849 8.030 8.030 2.511 -2.6046 0.0656 0.3383 25780TIP3 H238850 8.115 7.936 2.594 0.2534 2.1749 -0.0472 25781TIP3 OH238851 1.470 7.075 8.658 0.1925 -0.1510 0.0651 25781TIP3 H138852 1.479 6.990 8.701 0.9214 -1.0640 -1.7599 25781TIP3 H238853 1.559 7.102 8.637 -0.0324 1.0549 0.5456 25782TIP3 OH238854 7.726 0.952 0.076 0.0193 -0.2726 0.1191 25782TIP3 H138855 7.631 0.942 0.084 -0.4012 1.3024 -2.0920 25782TIP3 H238856 7.746 1.031 0.126 0.0571 -0.1945 -0.0201 25783TIP3 OH238857 8.577 5.071 0.731 -0.1471 -0.5542 0.3265 25783TIP3 H138858 8.650 5.010 0.727 0.0564 -0.2884 -0.0308 25783TIP3 H238859 8.614 5.151 0.767 0.3876 0.4919 -2.3530 25784TIP3 OH238860 0.405 1.386 3.122 -0.4201 0.0523 -0.2689 25784TIP3 H138861 0.381 1.307 3.072 -1.8005 -0.0579 0.5042 25784TIP3 H238862 0.434 1.353 3.206 1.0430 0.2856 -0.6637 25785TIP3 OH238863 1.528 4.031 2.867 0.2734 0.4442 -0.5015 25785TIP3 H138864 1.458 3.988 2.916 1.3263 -0.0168 0.6720 25785TIP3 H238865 1.506 4.124 2.868 1.1709 0.7697 2.6123 25786TIP3 OH238866 9.625 1.520 10.610 -0.5243 0.3660 -0.5613 25786TIP3 H138867 9.666 1.535 10.695 -0.3520 1.2213 -0.7906 25786TIP3 H238868 9.532 1.536 10.626 -1.2375 -3.5942 0.4790 25787TIP3 OH238869 8.782 12.082 0.797 -0.2407 -0.0373 0.0744 25787TIP3 H138870 8.741 12.137 0.730 1.7102 1.5327 0.0930 25787TIP3 H238871 8.811 12.143 0.864 2.7352 -0.9290 -0.2911 25788TIP3 OH238872 5.821 9.893 0.513 0.3068 0.1623 -0.0249 25788TIP3 H138873 5.814 9.978 0.555 1.2039 0.1896 0.0788 25788TIP3 H238874 5.881 9.843 0.567 -0.4519 -0.6593 0.0928 25789TIP3 OH238875 5.093 4.100 1.513 -0.1134 -0.3803 -0.2870 25789TIP3 H138876 5.094 4.117 1.419 2.8314 2.7581 0.1560 25789TIP3 H238877 5.050 4.176 1.551 3.5036 1.1394 1.1318 25790TIP3 OH238878 5.221 4.724 11.050 -0.2310 -0.1722 0.5075 25790TIP3 H138879 5.188 4.733 0.071 -1.6839 2.1179 -0.1701 25790TIP3 H238880 5.230 4.814 11.018 -0.1616 -0.9152 -1.7947 25791TIP3 OH238881 6.068 2.458 3.744 -0.1595 -0.0159 0.1956 25791TIP3 H138882 6.094 2.385 3.689 -0.2200 -0.1212 0.3072 25791TIP3 H238883 6.067 2.534 3.685 -0.1579 -0.1153 0.0679 25792TIP3 OH238884 11.484 7.719 8.171 0.2519 0.3484 0.1044 25792TIP3 H138885 11.553 7.712 8.105 -1.5314 2.3892 -2.1433 25792TIP3 H238886 11.412 7.665 8.137 -0.2022 0.2665 1.1462 25793TIP3 OH238887 6.834 1.418 3.515 0.4900 0.1260 -0.0674 25793TIP3 H138888 6.905 1.361 3.486 -0.4383 -1.4399 0.6082 25793TIP3 H238889 6.858 1.505 3.482 3.2912 -0.0832 1.1010 25794TIP3 OH238890 8.541 4.956 8.159 -0.0386 0.0889 -0.5389 25794TIP3 H138891 8.623 4.907 8.169 -0.3177 -0.2734 0.0532 25794TIP3 H238892 8.501 4.920 8.080 -1.4019 -2.4579 1.1266 25795TIP3 OH238893 6.880 11.298 10.543 -0.0283 0.5105 -0.1209 25795TIP3 H138894 6.876 11.299 10.447 0.7161 -0.8319 -0.1843 25795TIP3 H238895 6.822 11.227 10.569 1.0616 -0.2310 0.3343 25796TIP3 OH238896 9.375 5.779 10.748 0.2531 -0.3332 0.0937 25796TIP3 H138897 9.296 5.725 10.754 -0.9808 1.3501 -0.5005 25796TIP3 H238898 9.369 5.840 10.822 -0.2277 1.3407 -1.2800 25797TIP3 OH238899 2.281 9.287 0.796 0.2008 1.1192 -0.0837 25797TIP3 H138900 2.288 9.334 0.713 0.9150 0.3158 -0.4920 25797TIP3 H238901 2.220 9.339 0.848 0.0602 1.8507 -0.9597 25798TIP3 OH238902 9.394 5.092 9.987 0.0976 -0.1422 -0.0879 25798TIP3 H138903 9.456 5.020 9.970 0.4587 0.1552 -0.0540 25798TIP3 H238904 9.447 5.171 9.975 -0.2326 0.1119 0.1407 25799TIP3 OH238905 3.240 1.006 0.283 0.1293 0.3553 0.2495 25799TIP3 H138906 3.327 1.016 0.322 1.1127 -2.3356 -1.0108 25799TIP3 H238907 3.184 0.976 0.354 1.0658 -1.1043 0.4127 25800TIP3 OH238908 1.408 3.674 1.584 -0.2643 0.2180 0.3959 25800TIP3 H138909 1.382 3.644 1.497 2.2819 0.4048 -0.4901 25800TIP3 H238910 1.386 3.767 1.585 -0.4986 0.1684 0.0353 25801TIP3 OH238911 11.971 6.388 3.336 -0.3337 -0.0401 0.0841 25801TIP3 H138912 11.969 6.364 3.429 1.2260 0.6802 0.3404 25801TIP3 H238913 11.971 6.483 3.337 3.1168 0.0819 -0.4345 25802TIP3 OH238914 8.776 0.308 2.868 -0.3621 0.3797 -0.4163 25802TIP3 H138915 8.754 0.331 2.958 0.3012 -1.1405 0.1753 25802TIP3 H238916 8.696 0.326 2.819 -0.6650 1.4310 0.4314 25803TIP3 OH238917 6.294 9.524 7.443 0.4560 0.1839 0.1810 25803TIP3 H138918 6.253 9.453 7.395 -0.8947 1.1163 -0.0880 25803TIP3 H238919 6.338 9.577 7.376 0.3378 0.3330 0.2197 25804TIP3 OH238920 9.844 1.506 1.314 -0.2800 0.4445 -0.9444 25804TIP3 H138921 9.910 1.501 1.383 -1.3243 0.1215 0.0772 25804TIP3 H238922 9.827 1.599 1.304 2.1536 0.7602 -3.0828 25805TIP3 OH238923 3.408 5.243 3.199 -0.0074 0.2632 -0.2242 25805TIP3 H138924 3.451 5.216 3.279 -1.3842 -1.7830 -0.1168 25805TIP3 H238925 3.360 5.166 3.170 -1.0370 1.5108 -2.0258 25806TIP3 OH238926 4.971 4.795 1.607 -0.3627 -0.6338 -0.3670 25806TIP3 H138927 5.048 4.768 1.657 -0.8666 -1.3332 0.0434 25806TIP3 H238928 4.899 4.746 1.645 -1.1948 0.7200 -0.1111 25807TIP3 OH238929 11.030 4.822 3.012 0.5999 -0.4752 -0.1576 25807TIP3 H138930 11.046 4.843 2.920 -1.1296 2.6460 0.1170 25807TIP3 H238931 10.943 4.784 3.013 -0.6406 2.1532 0.3524 25808TIP3 OH238932 12.137 6.259 1.582 -0.3336 -0.3296 -0.4221 25808TIP3 H138933 0.024 6.216 1.516 -0.0407 1.7483 -1.6257 25808TIP3 H238934 0.020 6.335 1.609 -1.5968 0.2955 0.2735 25809TIP3 OH238935 12.107 0.795 8.504 0.6859 0.4280 -0.0355 25809TIP3 H138936 12.116 0.707 8.467 -0.2378 -0.3483 1.4576 25809TIP3 H238937 12.044 0.839 8.448 1.4052 0.2656 -0.9951 25810TIP3 OH238938 4.126 8.309 8.249 0.4374 0.0133 -0.1905 25810TIP3 H138939 4.175 8.310 8.166 -0.3988 -1.6215 -0.7315 25810TIP3 H238940 4.068 8.384 8.243 0.0072 -0.3989 -1.3344 25811TIP3 OH238941 6.854 4.204 9.795 0.9579 0.5711 -0.3481 25811TIP3 H138942 6.900 4.163 9.869 -0.3278 -0.7669 -0.2479 25811TIP3 H238943 6.898 4.170 9.717 0.4642 -0.3521 -0.2417 25812TIP3 OH238944 9.642 1.346 8.199 -0.2071 -0.4560 -0.2024 25812TIP3 H138945 9.658 1.439 8.220 -0.6666 -0.6028 0.8556 25812TIP3 H238946 9.681 1.298 8.273 1.7720 -1.2343 -1.6681 25813TIP3 OH238947 5.553 9.961 2.311 0.3443 -0.4348 0.4658 25813TIP3 H138948 5.507 10.038 2.344 -0.2382 -1.1132 1.2807 25813TIP3 H238949 5.493 9.924 2.245 0.8253 0.0528 -0.2608 25814TIP3 OH238950 5.694 4.988 2.225 -0.2475 0.0705 0.2061 25814TIP3 H138951 5.631 5.053 2.194 -0.3969 -0.9977 -1.9266 25814TIP3 H238952 5.779 5.031 2.218 -0.4605 0.4792 0.1112 25815TIP3 OH238953 12.076 8.016 0.772 -0.3351 0.5381 0.2185 25815TIP3 H138954 12.115 8.007 0.858 -0.5472 1.3689 0.4086 25815TIP3 H238955 11.997 7.962 0.775 -0.6278 0.9782 0.7335 25816TIP3 OH238956 3.568 8.313 10.566 0.1599 -0.3840 0.5461 25816TIP3 H138957 3.515 8.244 10.528 0.5845 0.6537 -2.1875 25816TIP3 H238958 3.534 8.394 10.526 1.2216 0.7197 1.7776 25817TIP3 OH238959 1.690 8.189 1.812 0.0862 0.3435 -0.0874 25817TIP3 H138960 1.624 8.124 1.788 0.4082 -0.8142 1.9705 25817TIP3 H238961 1.667 8.267 1.760 -1.9909 -0.5008 -0.5167 25818TIP3 OH238962 10.589 8.238 9.481 0.0785 -0.0254 0.7564 25818TIP3 H138963 10.559 8.177 9.549 -0.6245 1.0528 1.4401 25818TIP3 H238964 10.548 8.321 9.504 1.0577 0.7271 -0.1338 25819TIP3 OH238965 5.682 11.835 10.649 -0.6880 -0.2575 0.2882 25819TIP3 H138966 5.645 11.784 10.722 -0.9698 -0.7704 -0.2020 25819TIP3 H238967 5.775 11.840 10.669 -0.4862 -1.7901 -0.1137 25820TIP3 OH238968 9.963 12.097 0.428 0.3954 0.0805 0.4806 25820TIP3 H138969 9.912 0.008 0.441 -1.9397 -1.4430 1.2542 25820TIP3 H238970 10.018 12.115 0.352 -0.0164 2.4284 0.6861 25821TIP3 OH238971 5.432 3.104 1.642 -0.0007 0.4128 0.7158 25821TIP3 H138972 5.471 3.018 1.629 -1.6508 -0.1427 -0.8436 25821TIP3 H238973 5.361 3.089 1.705 0.6472 0.9494 1.6033 25822TIP3 OH238974 0.884 7.725 7.849 0.3098 0.6987 0.3962 25822TIP3 H138975 0.918 7.814 7.861 0.9858 0.4982 0.0283 25822TIP3 H238976 0.790 7.734 7.859 0.2058 1.7266 -1.0616 25823TIP3 OH238977 6.132 1.603 9.480 0.0542 0.1601 0.2925 25823TIP3 H138978 6.098 1.673 9.423 -0.1711 -0.3058 -0.1607 25823TIP3 H238979 6.054 1.571 9.526 -0.1941 -1.0583 -0.9095 25824TIP3 OH238980 2.379 2.762 8.956 0.1949 -0.0744 -0.3744 25824TIP3 H138981 2.313 2.818 8.914 -0.0326 -0.8863 -1.1269 25824TIP3 H238982 2.439 2.824 8.999 0.8202 0.8591 -2.4446 25825TIP3 OH238983 11.945 6.091 10.722 -0.2479 0.5150 0.0146 25825TIP3 H138984 12.015 6.064 10.664 -1.6202 0.8518 -1.8891 25825TIP3 H238985 11.889 6.147 10.668 -1.1016 1.6123 1.9246 25826TIP3 OH238986 1.528 3.922 0.873 -0.1573 -0.0803 -0.0071 25826TIP3 H138987 1.553 3.858 0.805 -0.6375 -0.3491 0.0656 25826TIP3 H238988 1.437 3.901 0.893 -0.4363 0.8849 -0.2587 25827TIP3 OH238989 8.266 7.708 1.372 -0.5441 0.4495 -0.4334 25827TIP3 H138990 8.334 7.660 1.420 1.5570 2.1867 -1.4356 25827TIP3 H238991 8.225 7.763 1.438 -1.3726 -0.9872 0.2859 25828TIP3 OH238992 5.662 0.322 2.361 0.0150 -0.1132 0.7049 25828TIP3 H138993 5.688 0.373 2.284 -0.3217 0.1079 0.7335 25828TIP3 H238994 5.570 0.345 2.374 -0.0140 -0.3900 0.9875 25829TIP3 OH238995 2.595 8.330 0.467 -0.3286 -0.0976 0.1334 25829TIP3 H138996 2.615 8.247 0.423 0.2711 -0.0217 0.2506 25829TIP3 H238997 2.528 8.307 0.532 -1.4175 -0.1580 -0.9870 25830TIP3 OH238998 5.671 2.917 1.915 0.1052 0.1387 -0.1950 25830TIP3 H138999 5.638 2.887 1.831 -1.5734 1.3051 -0.0010 25830TIP3 H239000 5.681 3.012 1.904 0.8574 0.1661 0.6076 25831TIP3 OH239001 0.929 2.426 3.118 0.2370 -0.2482 -0.0710 25831TIP3 H139002 1.005 2.385 3.076 0.6696 0.2836 0.1771 25831TIP3 H239003 0.967 2.480 3.187 -0.5062 -1.7325 1.5464 25832TIP3 OH239004 2.058 1.921 10.161 -0.3185 0.6988 -0.4807 25832TIP3 H139005 2.131 1.939 10.101 1.2929 -0.3329 1.0894 25832TIP3 H239006 2.002 1.859 10.113 -0.6991 2.1903 -2.0535 25833TIP3 OH239007 5.994 0.829 4.412 -0.2615 0.3900 0.5005 25833TIP3 H139008 5.922 0.786 4.367 0.0178 -1.0762 1.3893 25833TIP3 H239009 5.962 0.917 4.430 -2.3858 -0.6247 2.0736 25834TIP3 OH239010 4.305 10.886 0.527 0.3323 -0.2655 -0.1277 25834TIP3 H139011 4.396 10.912 0.510 0.4885 -0.5194 0.3049 25834TIP3 H239012 4.276 10.944 0.597 0.1918 -0.2450 -0.2028 25835TIP3 OH239013 0.416 10.589 2.733 -0.7410 -0.5408 -0.3187 25835TIP3 H139014 0.361 10.563 2.659 0.6567 0.5182 -1.7997 25835TIP3 H239015 0.505 10.591 2.697 0.0736 -0.5947 1.5704 25836TIP3 OH239016 6.417 11.196 2.399 0.1379 -0.2279 0.6960 25836TIP3 H139017 6.360 11.214 2.324 -0.6442 0.9868 1.5420 25836TIP3 H239018 6.378 11.119 2.441 -0.5075 0.1961 0.8893 25837TIP3 OH239019 3.099 3.269 1.346 0.1050 0.2720 0.5445 25837TIP3 H139020 3.168 3.208 1.319 1.2789 1.8052 -0.1066 25837TIP3 H239021 3.126 3.298 1.434 -1.1966 -1.1538 1.4559 25838TIP3 OH239022 2.608 8.768 8.923 -0.2993 0.0056 -0.0768 25838TIP3 H139023 2.619 8.758 8.829 -2.2581 0.7261 -0.4153 25838TIP3 H239024 2.565 8.687 8.951 0.2767 -0.2073 0.2152 25839TIP3 OH239025 2.565 11.948 0.820 1.1852 0.0915 0.0540 25839TIP3 H139026 2.618 12.006 0.765 -1.2635 0.6403 -1.9682 25839TIP3 H239027 2.542 11.876 0.762 -1.2902 0.5496 0.3579 25840TIP3 OH239028 9.668 9.692 7.444 -0.6009 -0.0422 0.2641 25840TIP3 H139029 9.580 9.681 7.408 -0.5186 -0.2734 0.1327 25840TIP3 H239030 9.660 9.766 7.505 -1.3339 -1.2511 1.6965 25841TIP3 OH239031 6.864 1.205 10.868 -0.5266 -0.1454 -0.4246 25841TIP3 H139032 6.918 1.263 10.814 -3.2911 1.6940 -1.4515 25841TIP3 H239033 6.819 1.149 10.806 -2.9494 1.2718 -0.0622 25842TIP3 OH239034 0.116 5.869 0.006 0.0167 0.1925 -0.1573 25842TIP3 H139035 0.101 5.850 0.098 0.2788 0.8188 0.0222 25842TIP3 H239036 0.048 5.932 11.050 -0.3025 -0.2748 -0.5052 25843TIP3 OH239037 1.654 0.473 0.044 0.3103 0.5208 -0.1504 25843TIP3 H139038 1.670 0.403 11.049 2.8056 0.6186 0.2795 25843TIP3 H239039 1.587 0.527 0.003 -2.9737 -2.8776 0.2029 25844TIP3 OH239040 5.519 6.890 3.593 0.5584 -0.1683 -0.4433 25844TIP3 H139041 5.551 6.807 3.557 -0.9257 -0.0973 -2.0755 25844TIP3 H239042 5.587 6.917 3.655 1.3319 -2.3190 -0.2674 25845TIP3 OH239043 2.282 5.304 0.169 0.1484 0.1743 -0.3681 25845TIP3 H139044 2.210 5.253 0.205 0.0651 -1.5292 -2.7389 25845TIP3 H239045 2.260 5.316 0.077 2.3717 0.5366 -0.9290 25846TIP3 OH239046 7.886 10.378 1.015 0.2786 0.0939 -0.8506 25846TIP3 H139047 7.866 10.408 1.104 0.0520 0.0100 -0.8716 25846TIP3 H239048 7.910 10.286 1.025 1.0615 0.2999 -0.7759 25847TIP3 OH239049 10.616 9.457 1.072 0.3832 -0.8655 0.2530 25847TIP3 H139050 10.547 9.510 1.033 -1.2999 -2.6869 0.6025 25847TIP3 H239051 10.577 9.371 1.083 1.6595 -1.1693 3.4216 25848TIP3 OH239052 2.257 4.188 0.619 -0.2199 -0.1020 -0.3546 25848TIP3 H139053 2.339 4.166 0.573 -0.1721 1.5531 -1.1209 25848TIP3 H239054 2.190 4.138 0.572 0.1171 -0.0451 -0.9091 25849TIP3 OH239055 2.815 8.624 8.984 0.0167 -0.9513 -0.0332 25849TIP3 H139056 2.904 8.632 9.017 -0.6325 -1.6166 2.0137 25849TIP3 H239057 2.775 8.709 9.003 -0.4885 -1.4821 1.4015 25850TIP3 OH239058 7.829 11.890 8.758 0.1503 0.5331 0.3721 25850TIP3 H139059 7.904 11.851 8.802 -1.6539 -1.2253 2.0830 25850TIP3 H239060 7.805 11.965 8.812 0.7024 1.1438 -0.2203 25851TIP3 OH239061 1.806 9.471 10.902 -0.9225 0.3517 -0.0060 25851TIP3 H139062 1.713 9.471 10.922 -1.0900 0.3715 -0.7389 25851TIP3 H239063 1.849 9.474 10.987 -1.5692 -1.5196 0.4342 25852TIP3 OH239064 4.496 4.455 3.152 -0.3234 0.1366 0.0225 25852TIP3 H139065 4.585 4.464 3.117 0.4053 0.0419 1.7420 25852TIP3 H239066 4.439 4.471 3.077 1.1388 0.3658 -1.0890 25853TIP3 OH239067 10.902 3.603 2.075 0.3163 -0.6160 -0.1937 25853TIP3 H139068 10.837 3.673 2.070 1.5639 0.8158 1.9932 25853TIP3 H239069 10.914 3.576 1.984 -0.9064 1.3512 -1.0221 25854TIP3 OH239070 1.560 5.142 10.936 -0.0358 -0.1319 -0.0018 25854TIP3 H139071 1.525 5.217 10.984 0.3308 -0.2881 0.5213 25854TIP3 H239072 1.599 5.179 10.857 -0.5151 0.1430 -0.1106 25855TIP3 OH239073 5.278 8.140 2.673 0.0538 0.2306 -0.2952 25855TIP3 H139074 5.242 8.114 2.758 0.7311 1.0567 0.2613 25855TIP3 H239075 5.244 8.074 2.612 0.1849 -0.8329 0.7396 25856TIP3 OH239076 5.590 8.606 2.742 0.4835 -0.3465 0.7010 25856TIP3 H139077 5.526 8.554 2.790 1.0816 -0.2367 1.6511 25856TIP3 H239078 5.624 8.667 2.807 0.1570 0.9037 -0.2780 25857TIP3 OH239079 10.188 4.199 1.422 -0.5616 -0.4343 -0.1213 25857TIP3 H139080 10.161 4.261 1.490 -1.1239 -0.1497 -0.5989 25857TIP3 H239081 10.251 4.142 1.466 -0.3477 0.2138 0.4378 25858TIP3 OH239082 3.340 9.842 9.421 0.3079 0.0460 0.5297 25858TIP3 H139083 3.334 9.934 9.447 0.4711 -0.2266 1.5802 25858TIP3 H239084 3.366 9.844 9.329 -0.0781 1.0493 0.4334 25859TIP3 OH239085 4.876 11.763 9.378 0.0909 -0.4886 0.0525 25859TIP3 H139086 4.962 11.723 9.392 0.8379 1.3468 1.0290 25859TIP3 H239087 4.888 11.821 9.303 -0.3563 -0.3606 0.0769 25860TIP3 OH239088 0.056 6.707 9.642 0.2914 -0.1380 -0.2758 25860TIP3 H139089 0.119 6.680 9.709 1.0474 1.5976 -0.2376 25860TIP3 H239090 0.107 6.760 9.581 -0.7139 -0.4244 -1.4029 25861TIP3 OH239091 9.431 5.033 9.269 -0.1848 0.5379 -0.2535 25861TIP3 H139092 9.385 5.092 9.329 -1.5700 0.9613 -1.6698 25861TIP3 H239093 9.466 5.091 9.201 0.7700 -0.0042 -0.2331 25862TIP3 OH239094 6.181 4.514 2.966 -0.1789 0.0462 0.4388 25862TIP3 H139095 6.224 4.428 2.963 -0.0471 0.1383 -1.6894 25862TIP3 H239096 6.246 4.574 2.929 -0.6016 0.9184 1.1002 25863TIP3 OH239097 6.930 3.774 0.459 0.1160 0.7341 0.6319 25863TIP3 H139098 6.992 3.704 0.478 0.9424 1.8537 2.2514 25863TIP3 H239099 6.915 3.768 0.364 2.2550 0.0690 0.2984 25864TIP3 OH239100 9.340 8.928 7.861 0.0117 0.2286 0.3688 25864TIP3 H139101 9.357 9.021 7.875 -0.0607 0.5556 -1.4005 25864TIP3 H239102 9.285 8.901 7.935 1.6312 1.0912 1.9531 25865TIP3 OH239103 2.758 4.610 8.986 -0.0744 0.5790 0.1432 25865TIP3 H139104 2.722 4.600 8.898 1.5497 -0.0268 -0.4875 25865TIP3 H239105 2.726 4.534 9.034 0.9381 -0.3633 -0.6319 25866TIP3 OH239106 10.514 4.183 0.427 -0.0853 0.0494 0.0674 25866TIP3 H139107 10.571 4.202 0.502 0.6309 -1.2530 -0.1137 25866TIP3 H239108 10.464 4.264 0.414 0.5272 0.6597 1.2818 25867TIP3 OH239109 2.145 6.379 0.716 -0.3126 0.5544 -0.2918 25867TIP3 H139110 2.184 6.464 0.734 0.6197 0.9191 -3.4354 25867TIP3 H239111 2.089 6.394 0.640 -0.5166 -1.5510 -0.6169 25868TIP3 OH239112 8.060 5.671 8.457 -0.5840 0.1715 -0.2050 25868TIP3 H139113 8.126 5.741 8.459 0.9282 -1.2220 -0.0846 25868TIP3 H239114 7.991 5.703 8.515 -0.7961 2.3758 -1.5550 25869TIP3 OH239115 8.243 3.812 9.093 0.3175 0.1104 -0.1673 25869TIP3 H139116 8.317 3.843 9.145 -0.6507 2.6593 -0.2022 25869TIP3 H239117 8.223 3.726 9.131 1.5104 0.5780 1.7037 25870TIP3 OH239118 2.641 2.945 1.716 -0.1368 -0.3650 0.4360 25870TIP3 H139119 2.659 2.874 1.778 0.2718 0.2515 1.0382 25870TIP3 H239120 2.589 3.008 1.765 0.1103 0.0904 0.1206 25871TIP3 OH239121 10.475 6.247 7.486 0.3431 0.3866 -0.4275 25871TIP3 H139122 10.522 6.242 7.569 -0.9475 0.4933 0.3327 25871TIP3 H239123 10.427 6.164 7.480 2.4174 -0.8047 -2.3514 25872TIP3 OH239124 3.442 5.821 11.053 -0.2236 0.9272 -0.1103 25872TIP3 H139125 3.423 5.741 11.005 -3.8880 0.1732 2.1680 25872TIP3 H239126 3.378 5.885 11.019 -0.9610 1.2060 1.6689 25873TIP3 OH239127 11.320 1.731 1.812 -0.7629 -0.2120 0.0807 25873TIP3 H139128 11.305 1.793 1.883 -2.1836 0.5324 -0.8188 25873TIP3 H239129 11.383 1.775 1.755 -0.3614 -0.3961 0.3781 25874TIP3 OH239130 8.957 11.448 3.361 -0.0605 0.5464 0.2492 25874TIP3 H139131 8.952 11.455 3.456 0.3996 1.6571 0.2019 25874TIP3 H239132 8.995 11.531 3.332 -0.0105 0.1487 -0.8906 25875TIP3 OH239133 9.277 11.682 0.577 0.1122 -0.4696 0.5573 25875TIP3 H139134 9.292 11.641 0.491 2.1774 0.0038 0.6240 25875TIP3 H239135 9.332 11.761 0.575 0.5368 -0.6749 2.4665 25876TIP3 OH239136 3.683 0.236 0.284 -0.1786 -0.1240 -0.3203 25876TIP3 H139137 3.624 0.196 0.221 0.0020 0.0257 -0.5888 25876TIP3 H239138 3.628 0.300 0.331 -0.5052 -0.7920 0.2242 25877TIP3 OH239139 0.852 4.352 10.755 -0.0864 -0.4308 0.3544 25877TIP3 H139140 0.876 4.428 10.807 -1.8940 -1.4434 2.8885 25877TIP3 H239141 0.835 4.386 10.668 1.2336 1.6788 0.8605 25878TIP3 OH239142 3.573 5.440 2.112 0.2111 -0.3562 0.2330 25878TIP3 H139143 3.491 5.440 2.064 -0.0447 0.2473 0.6572 25878TIP3 H239144 3.549 5.460 2.203 0.8863 0.5624 0.2303 25879TIP3 OH239145 9.784 2.950 0.045 0.0317 -0.3693 0.2864 25879TIP3 H139146 9.699 2.906 0.049 -1.3612 2.0387 -0.3989 25879TIP3 H239147 9.811 2.942 11.021 -1.1493 1.6506 -0.3015 25880TIP3 OH239148 3.835 11.907 1.099 -0.3934 -0.0060 -0.4385 25880TIP3 H139149 3.844 11.826 1.149 -0.8444 -0.4858 -1.1285 25880TIP3 H239150 3.821 11.879 1.009 -1.9672 0.8109 -0.4746 25881TIP3 OH239151 11.135 7.485 6.629 0.1827 0.7614 0.3114 25881TIP3 H139152 11.094 7.462 6.546 -0.3799 0.3265 0.6971 25881TIP3 H239153 11.195 7.414 6.648 -2.6288 -1.3450 2.2342 25882TIP3 OH239154 8.643 11.342 10.964 -0.2726 0.4854 -0.2207 25882TIP3 H139155 8.727 11.337 10.918 -0.5430 1.6395 -0.8896 25882TIP3 H239156 8.658 11.295 11.046 0.7984 0.0339 -0.6431 25883TIP3 OH239157 10.356 4.082 8.353 0.3673 0.0866 -0.2610 25883TIP3 H139158 10.445 4.054 8.332 -0.1420 -1.3783 -0.5836 25883TIP3 H239159 10.313 4.004 8.386 -0.7088 0.8541 0.2280 25884TIP3 OH239160 11.834 7.294 0.506 -0.7665 0.0954 0.0443 25884TIP3 H139161 11.755 7.276 0.455 -1.3673 0.6552 0.7463 25884TIP3 H239162 11.906 7.274 0.447 -1.4289 -0.6772 -0.5256 25885TIP3 OH239163 11.358 9.765 7.406 0.0987 0.2208 0.0301 25885TIP3 H139164 11.387 9.823 7.337 -0.2697 0.0024 -0.3127 25885TIP3 H239165 11.310 9.821 7.467 -0.2774 0.2759 -0.3128 25886TIP3 OH239166 10.477 8.736 6.890 0.0618 -0.4496 -0.5778 25886TIP3 H139167 10.530 8.668 6.847 -0.6737 -0.0540 -2.2075 25886TIP3 H239168 10.394 8.693 6.908 1.4877 -1.8420 4.2375 25887TIP3 OH239169 0.281 3.671 1.639 -0.2630 -0.1497 0.6161 25887TIP3 H139170 0.301 3.764 1.647 2.0608 -0.3791 -1.3084 25887TIP3 H239171 0.341 3.629 1.701 0.5068 -0.4633 -0.3133 25888TIP3 OH239172 1.756 7.184 1.824 -0.0251 0.3613 -0.4727 25888TIP3 H139173 1.850 7.197 1.813 0.4877 -2.6150 -0.5216 25888TIP3 H239174 1.742 7.190 1.919 0.6909 -1.3683 -0.2171 25889TIP3 OH239175 0.048 4.357 10.874 0.1035 -0.1326 -0.1702 25889TIP3 H139176 0.005 4.362 10.960 0.0006 0.3098 -0.2453 25889TIP3 H239177 12.147 4.383 10.812 -0.7751 -3.2979 -0.7052 25890TIP3 OH239178 7.621 9.544 1.176 0.2344 0.2604 -0.0703 25890TIP3 H139179 7.578 9.459 1.173 -0.7695 0.7381 0.2493 25890TIP3 H239180 7.633 9.561 1.270 0.4901 0.4401 -0.1355 25891TIP3 OH239181 11.523 10.679 7.842 -0.1976 0.4508 0.7082 25891TIP3 H139182 11.461 10.687 7.914 -1.9358 2.8130 -0.8965 25891TIP3 H239183 11.603 10.722 7.874 -1.1565 2.0367 1.0883 25892TIP3 OH239184 9.387 1.096 3.689 0.3994 0.5826 0.6227 25892TIP3 H139185 9.349 1.174 3.648 -2.3131 -0.3536 1.1720 25892TIP3 H239186 9.348 1.023 3.642 2.5351 -0.5103 0.4376 25893TIP3 OH239187 0.085 1.347 7.345 0.4330 0.3730 -0.7687 25893TIP3 H139188 0.006 1.394 7.318 1.0375 0.6116 -2.2067 25893TIP3 H239189 0.065 1.255 7.330 -0.2511 0.2450 0.7381 25894TIP3 OH239190 11.832 11.837 2.671 -0.4266 -0.0928 0.8223 25894TIP3 H139191 11.856 11.883 2.590 0.2285 -0.0496 1.0309 25894TIP3 H239192 11.788 11.758 2.642 1.1377 -0.8323 0.3612 25895TIP3 OH239193 9.018 10.893 8.591 -0.1188 0.0111 -0.8259 25895TIP3 H139194 8.931 10.874 8.627 0.7718 -0.9872 0.9135 25895TIP3 H239195 9.034 10.823 8.528 -1.1030 0.9812 -2.2309 25896TIP3 OH239196 7.343 10.975 7.913 -0.1823 -0.3298 -0.4160 25896TIP3 H139197 7.369 10.984 8.004 -0.7421 -1.6548 -0.1069 25896TIP3 H239198 7.406 10.913 7.876 -1.2978 -1.5312 -0.3356 25897TIP3 OH239199 3.855 4.292 3.433 -0.0462 0.0692 -0.7382 25897TIP3 H139200 3.831 4.293 3.525 0.6266 0.9983 -0.5500 25897TIP3 H239201 3.859 4.384 3.409 0.1319 -0.1569 -1.6041 25898TIP3 OH239202 0.282 9.749 0.935 0.3502 -0.9355 0.3502 25898TIP3 H139203 0.318 9.701 0.861 0.7595 -0.7990 0.4592 25898TIP3 H239204 0.355 9.800 0.969 -0.4485 1.0214 -0.7382 25899TIP3 OH239205 2.824 1.073 1.996 -0.1130 -0.8400 0.2303 25899TIP3 H139206 2.916 1.056 2.020 0.3849 1.6236 0.3799 25899TIP3 H239207 2.828 1.098 1.904 -0.4895 -0.0393 0.4173 25900TIP3 OH239208 3.646 0.544 2.610 -0.3464 0.2492 -0.3230 25900TIP3 H139209 3.674 0.524 2.521 -1.9807 -0.8092 -0.6489 25900TIP3 H239210 3.598 0.626 2.603 -1.4450 -0.3862 -0.6797 25901TIP3 OH239211 6.008 11.683 0.952 -0.1523 -0.2599 0.2579 25901TIP3 H139212 6.085 11.637 0.985 0.6232 0.5311 -0.4065 25901TIP3 H239213 5.934 11.628 0.979 0.4930 -0.1373 2.4184 25902TIP3 OH239214 2.943 4.289 1.878 0.3190 -0.3386 0.3154 25902TIP3 H139215 2.985 4.237 1.947 -0.1326 0.5217 1.2662 25902TIP3 H239216 2.871 4.234 1.847 2.2874 -2.0272 -1.6390 25903TIP3 OH239217 0.973 6.386 8.369 0.7953 -0.3231 -0.4000 25903TIP3 H139218 1.002 6.420 8.285 -2.7899 1.6455 -1.0700 25903TIP3 H239219 0.940 6.298 8.350 2.2938 -0.8896 -0.4686 25904TIP3 OH239220 8.536 10.742 10.599 -0.1072 -0.3757 -0.6037 25904TIP3 H139221 8.610 10.803 10.603 1.4780 -2.1737 -0.9865 25904TIP3 H239222 8.577 10.656 10.592 -2.2658 -1.4801 -0.3411 25905TIP3 OH239223 0.829 5.453 1.357 -0.5482 0.2015 0.1441 25905TIP3 H139224 0.916 5.465 1.396 0.2340 1.4947 -1.8657 25905TIP3 H239225 0.769 5.457 1.431 1.1537 -2.2513 1.8071 25906TIP3 OH239226 9.442 5.682 2.819 0.5769 -0.3851 -0.1014 25906TIP3 H139227 9.363 5.670 2.871 -0.4308 0.8984 -1.2659 25906TIP3 H239228 9.431 5.624 2.744 0.1589 0.6746 -0.8756 25907TIP3 OH239229 2.207 2.304 0.892 0.4372 0.1785 -0.3206 25907TIP3 H139230 2.172 2.233 0.945 0.5885 0.7611 0.5690 25907TIP3 H239231 2.284 2.334 0.939 1.4317 -0.2373 -1.6054 25908TIP3 OH239232 2.379 1.131 2.442 -0.1820 0.4849 -0.1240 25908TIP3 H139233 2.361 1.091 2.527 2.4999 1.1802 0.8866 25908TIP3 H239234 2.370 1.225 2.458 0.5337 0.6292 -0.5330 25909TIP3 OH239235 12.096 4.098 1.184 -0.1436 0.3947 0.0191 25909TIP3 H139236 12.037 4.146 1.126 -0.5865 0.1426 0.2560 25909TIP3 H239237 12.137 4.032 1.127 1.3064 1.7333 -0.5645 25910TIP3 OH239238 4.756 11.631 1.270 0.0608 -0.4021 0.6339 25910TIP3 H139239 4.744 11.536 1.265 1.0251 -0.5056 -0.0864 25910TIP3 H239240 4.851 11.643 1.270 -0.0484 0.5408 1.4475 25911TIP3 OH239241 7.055 1.453 3.094 0.2191 -0.7174 0.0300 25911TIP3 H139242 7.102 1.379 3.056 0.9533 0.2637 -1.0497 25911TIP3 H239243 7.115 1.527 3.085 -0.4407 0.0004 1.1930 25912TIP3 OH239244 6.475 6.915 9.132 -0.0331 0.0026 -0.7993 25912TIP3 H139245 6.441 6.844 9.186 0.7593 -1.7513 -2.4863 25912TIP3 H239246 6.567 6.921 9.155 -0.4305 1.7407 0.5776 25913TIP3 OH239247 8.674 2.217 9.689 0.6913 -0.7773 -0.5099 25913TIP3 H139248 8.665 2.128 9.723 1.8361 -0.2857 1.2307 25913TIP3 H239249 8.727 2.262 9.755 0.3455 1.1274 -1.4697 25914TIP3 OH239250 9.254 3.545 10.615 0.7424 -0.4654 0.1920 25914TIP3 H139251 9.240 3.479 10.682 0.2670 -0.6386 -0.0780 25914TIP3 H239252 9.218 3.625 10.653 0.3682 -0.5889 0.0927 25915TIP3 OH239253 5.753 9.700 10.532 0.6129 0.4881 0.0967 25915TIP3 H139254 5.660 9.689 10.514 0.9895 -1.6495 -0.8189 25915TIP3 H239255 5.779 9.775 10.479 -0.4282 0.6775 -0.1712 25916TIP3 OH239256 2.874 11.171 8.589 -0.7291 -0.4658 -0.7189 25916TIP3 H139257 2.933 11.096 8.588 -0.8452 -0.5878 0.3377 25916TIP3 H239258 2.814 11.156 8.516 -0.1629 -0.9155 -1.0951 25917TIP3 OH239259 4.973 0.209 7.846 -0.7425 -0.0381 0.1388 25917TIP3 H139260 4.950 0.184 7.757 -1.5193 0.1811 0.2692 25917TIP3 H239261 4.892 0.198 7.896 -0.2336 -0.4640 0.8845 25918TIP3 OH239262 3.177 9.511 9.082 -0.3477 0.5433 0.0353 25918TIP3 H139263 3.261 9.482 9.118 -0.7994 -1.4630 -0.4056 25918TIP3 H239264 3.112 9.488 9.149 -0.6405 1.5822 0.1371 25919TIP3 OH239265 7.566 6.535 9.993 0.2304 -0.4533 0.3513 25919TIP3 H139266 7.532 6.509 9.908 -0.9700 -0.5618 0.8464 25919TIP3 H239267 7.547 6.628 10.001 1.1678 -0.2314 0.1344 25920TIP3 OH239268 8.366 9.863 9.878 0.4528 -0.0401 0.3018 25920TIP3 H139269 8.381 9.957 9.874 -0.8619 0.2493 1.5094 25920TIP3 H239270 8.433 9.831 9.938 -0.1743 0.3967 1.2489 25921TIP3 OH239271 5.043 10.429 1.944 -0.2467 -0.2397 0.4304 25921TIP3 H139272 5.101 10.498 1.910 -2.0920 0.2114 -2.0535 25921TIP3 H239273 5.082 10.405 2.028 3.0907 0.5651 -0.7170 25922TIP3 OH239274 10.434 2.563 10.167 0.0294 0.7360 -0.6164 25922TIP3 H139275 10.423 2.622 10.241 0.7281 0.8006 -0.5641 25922TIP3 H239276 10.527 2.541 10.166 -0.0703 0.2973 -1.1409 25923TIP3 OH239277 10.995 3.047 2.994 -0.4110 -0.1357 0.6518 25923TIP3 H139278 10.997 2.960 2.955 0.5186 -0.4465 1.3863 25923TIP3 H239279 11.085 3.078 2.989 -0.7415 0.8277 0.3324 25924TIP3 OH239280 3.211 8.840 2.828 0.2415 0.7304 -0.5080 25924TIP3 H139281 3.125 8.881 2.830 0.7532 1.8015 0.0288 25924TIP3 H239282 3.220 8.807 2.739 -1.7851 -1.7581 0.0995 25925TIP3 OH239283 0.611 4.132 1.922 0.3200 -0.5285 -0.0818 25925TIP3 H139284 0.636 4.045 1.955 2.0232 -0.0567 -0.0260 25925TIP3 H239285 0.682 4.189 1.949 -0.4820 0.7817 -0.6475 25926TIP3 OH239286 5.539 1.922 1.516 0.1516 0.0216 0.1299 25926TIP3 H139287 5.595 1.860 1.471 0.8779 0.0578 0.9445 25926TIP3 H239288 5.451 1.903 1.485 0.1725 -2.2452 1.2581 25927TIP3 OH239289 11.591 9.210 10.249 0.3196 -0.4177 0.0432 25927TIP3 H139290 11.677 9.188 10.212 0.6055 -1.0901 1.0429 25927TIP3 H239291 11.608 9.221 10.343 -0.4636 0.7514 0.0600 25928TIP3 OH239292 3.862 4.920 8.961 -0.2889 0.0263 -0.0521 25928TIP3 H139293 3.908 4.845 8.924 0.1345 0.1959 0.1208 25928TIP3 H239294 3.896 4.927 9.050 0.5658 1.1500 -0.4482 25929TIP3 OH239295 1.695 11.720 3.475 0.2130 0.0629 -0.0475 25929TIP3 H139296 1.715 11.813 3.477 0.5075 0.0302 -0.9675 25929TIP3 H239297 1.754 11.681 3.539 1.3714 0.2891 -0.9475 25930TIP3 OH239298 2.603 7.160 2.433 -0.3039 0.5912 -0.2956 25930TIP3 H139299 2.613 7.241 2.383 -1.7112 0.0240 -1.5910 25930TIP3 H239300 2.579 7.094 2.368 -0.1449 -0.6670 0.8591 25931TIP3 OH239301 10.662 0.377 9.406 0.6627 -0.1222 -0.0794 25931TIP3 H139302 10.706 0.462 9.403 1.2462 -0.3920 0.4507 25931TIP3 H239303 10.702 0.326 9.336 -0.3070 0.3197 -0.9689 25932TIP3 OH239304 0.501 10.805 9.937 0.0962 -0.2244 -0.1510 25932TIP3 H139305 0.500 10.900 9.954 0.6129 -0.3615 0.6500 25932TIP3 H239306 0.528 10.766 10.019 1.5496 -0.9675 -0.9433 25933TIP3 OH239307 3.119 9.591 0.875 0.4250 0.2428 -0.1928 25933TIP3 H139308 3.036 9.545 0.889 0.6599 -0.7790 -1.8646 25933TIP3 H239309 3.185 9.522 0.881 0.8420 0.4058 -2.1390 25934TIP3 OH239310 9.371 2.536 10.920 0.0873 0.6352 0.3365 25934TIP3 H139311 9.418 2.460 10.955 -1.1411 -0.4049 -0.2160 25934TIP3 H239312 9.328 2.575 10.996 0.0266 0.2724 0.4894 25935TIP3 OH239313 4.728 9.456 2.505 -0.0929 0.1462 -0.3865 25935TIP3 H139314 4.667 9.483 2.436 -2.4038 -2.3124 0.5291 25935TIP3 H239315 4.774 9.381 2.469 1.0056 0.7653 -0.3284 25936TIP3 OH239316 9.968 4.044 0.990 -0.0307 0.2124 -0.2877 25936TIP3 H139317 9.896 4.075 0.935 -0.6892 1.4460 1.1699 25936TIP3 H239318 9.950 3.951 1.003 -0.6715 0.2337 -0.9632 25937TIP3 OH239319 5.224 3.417 0.012 0.5256 0.0459 -0.1477 25937TIP3 H139320 5.137 3.379 0.023 0.8041 -0.6801 -0.3305 25937TIP3 H239321 5.210 3.511 0.012 -0.0409 0.0076 1.6915 25938TIP3 OH239322 11.349 9.222 3.147 0.2344 0.0129 -0.7872 25938TIP3 H139323 11.259 9.199 3.121 -0.2484 -0.4025 1.1029 25938TIP3 H239324 11.352 9.317 3.141 -0.7321 0.1276 0.2814 25939TIP3 OH239325 3.320 10.613 3.643 0.3899 -0.0838 -0.1782 25939TIP3 H139326 3.374 10.540 3.613 0.0185 -0.4702 0.0730 25939TIP3 H239327 3.237 10.602 3.597 1.2440 1.8158 -2.3297 25940TIP3 OH239328 6.668 9.304 7.602 0.0336 -0.6398 0.4276 25940TIP3 H139329 6.605 9.373 7.623 -0.9413 -1.9367 2.0481 25940TIP3 H239330 6.684 9.260 7.686 1.2166 -1.8965 -0.4104 25941TIP3 OH239331 6.869 7.802 7.094 0.1086 -0.1883 -0.1251 25941TIP3 H139332 6.915 7.790 7.010 1.1324 0.0449 0.3897 25941TIP3 H239333 6.778 7.780 7.074 -0.3965 2.9241 -2.1383 25942TIP3 OH239334 9.242 0.797 8.215 0.1721 -0.7626 0.8269 25942TIP3 H139335 9.207 0.784 8.303 -0.1936 0.5624 0.8891 25942TIP3 H239336 9.336 0.778 8.224 0.0994 -0.8577 1.4437 25943TIP3 OH239337 9.989 0.157 7.678 -0.3059 -0.4746 -0.4689 25943TIP3 H139338 10.059 0.108 7.635 0.8129 0.2950 0.4182 25943TIP3 H239339 9.923 0.091 7.701 0.6270 -1.3753 -0.3454 25944TIP3 OH239340 1.942 10.316 8.508 0.6024 0.3418 0.3632 25944TIP3 H139341 1.951 10.410 8.517 0.6542 0.2839 0.9354 25944TIP3 H239342 1.972 10.280 8.592 0.0573 -0.1491 0.3602 25945TIP3 OH239343 2.851 9.825 2.474 0.4544 0.0077 0.4123 25945TIP3 H139344 2.900 9.884 2.531 -0.6011 -1.0798 2.5466 25945TIP3 H239345 2.869 9.857 2.386 2.5010 1.5007 1.2942 25946TIP3 OH239346 4.381 2.890 10.308 -0.2410 -0.3454 0.5198 25946TIP3 H139347 4.447 2.840 10.357 2.0383 0.9275 -1.0515 25946TIP3 H239348 4.326 2.930 10.376 0.2703 -1.8651 1.8821 25947TIP3 OH239349 10.602 7.537 8.878 -0.2568 -0.5846 0.5672 25947TIP3 H139350 10.635 7.547 8.789 -1.2085 0.0402 0.2750 25947TIP3 H239351 10.507 7.539 8.869 -0.3991 2.1081 1.8709 25948TIP3 OH239352 5.900 1.483 8.000 -0.2766 0.5655 -0.7125 25948TIP3 H139353 5.813 1.510 8.030 -0.1784 -0.0408 0.1322 25948TIP3 H239354 5.958 1.500 8.074 0.1619 0.0864 -0.9380 25949TIP3 OH239355 6.527 5.013 0.232 0.2106 -0.2119 -0.0543 25949TIP3 H139356 6.483 5.002 0.316 1.2846 -0.1006 0.5482 25949TIP3 H239357 6.612 5.052 0.255 0.1992 0.5538 -1.2696 25950TIP3 OH239358 4.573 4.816 0.161 0.2845 0.2233 0.0619 25950TIP3 H139359 4.604 4.814 0.252 -0.0899 1.9102 0.2540 25950TIP3 H239360 4.490 4.769 0.163 0.1919 0.4065 0.6280 25951TIP3 OH239361 5.056 6.692 7.561 -0.3420 -0.2320 0.0160 25951TIP3 H139362 5.051 6.717 7.653 -3.3316 0.5852 -0.2511 25951TIP3 H239363 5.029 6.771 7.514 -1.0804 -1.2853 -1.4005 25952TIP3 OH239364 2.320 10.268 1.895 -0.5285 -0.4871 -0.0015 25952TIP3 H139365 2.254 10.232 1.954 -2.3118 0.1107 -1.5239 25952TIP3 H239366 2.296 10.360 1.885 0.7435 -0.1745 -0.3538 25953TIP3 OH239367 6.693 11.447 2.727 -0.4313 -0.1403 -0.4005 25953TIP3 H139368 6.727 11.402 2.804 -0.3754 -0.0798 -0.3900 25953TIP3 H239369 6.707 11.540 2.746 -0.0056 -0.1461 -0.6815 25954TIP3 OH239370 0.938 3.551 8.319 -0.4658 0.3939 0.4315 25954TIP3 H139371 0.925 3.646 8.314 -0.8074 0.3585 0.6195 25954TIP3 H239372 1.033 3.540 8.321 -0.4211 0.7235 0.2760 25955TIP3 OH239373 3.655 6.227 0.253 0.1893 -0.0178 0.2274 25955TIP3 H139374 3.639 6.320 0.269 0.1154 -0.0158 0.1421 25955TIP3 H239375 3.569 6.185 0.265 0.0420 0.0384 -0.5711 25956TIP3 OH239376 7.244 7.780 7.593 -0.8602 -0.2963 -0.2068 25956TIP3 H139377 7.253 7.716 7.664 2.0295 -1.1479 -1.1916 25956TIP3 H239378 7.191 7.850 7.630 0.8851 -0.4926 2.9681 25957TIP3 OH239379 2.780 3.921 8.786 -0.1110 0.1773 0.3047 25957TIP3 H139380 2.874 3.916 8.766 -0.2556 -2.0350 -0.0168 25957TIP3 H239381 2.737 3.886 8.708 -1.2775 1.5785 0.2685 25958TIP3 OH239382 2.058 1.844 3.021 -0.5979 0.1951 0.1840 25958TIP3 H139383 1.988 1.784 2.999 -0.6768 0.3594 -0.0206 25958TIP3 H239384 2.014 1.926 3.044 -0.4430 1.1023 -2.3475 25959TIP3 OH239385 6.403 3.318 0.089 -0.1033 -0.5373 -0.3649 25959TIP3 H139386 6.422 3.225 0.098 1.6833 -0.0830 1.3010 25959TIP3 H239387 6.343 3.337 0.161 -0.6465 -0.4281 -0.8406 25960TIP3 OH239388 7.813 2.136 8.148 -0.4390 -1.1066 0.3108 25960TIP3 H139389 7.801 2.230 8.159 0.1331 -1.0056 0.0865 25960TIP3 H239390 7.802 2.122 8.054 -1.0787 -1.3513 0.4140 25961TIP3 OH239391 5.354 9.884 0.135 -0.3403 -0.0150 -0.6486 25961TIP3 H139392 5.440 9.843 0.147 -0.7280 -0.6146 0.1910 25961TIP3 H239393 5.332 9.919 0.221 -0.7252 0.5740 -0.9789 25962TIP3 OH239394 0.792 7.400 3.551 -0.1290 -0.4305 0.4350 25962TIP3 H139395 0.877 7.436 3.578 -0.3754 -0.3483 1.1066 25962TIP3 H239396 0.782 7.320 3.602 0.5924 -1.7289 -1.3250 25963TIP3 OH239397 11.551 9.531 1.376 -0.1637 -0.4842 -0.1472 25963TIP3 H139398 11.498 9.567 1.305 1.0442 0.0488 -0.8257 25963TIP3 H239399 11.540 9.592 1.449 -2.5230 -1.7688 0.6781 25964TIP3 OH239400 10.104 4.479 1.567 -0.1752 -0.4405 0.3413 25964TIP3 H139401 10.107 4.504 1.659 -0.9574 2.8688 -0.3924 25964TIP3 H239402 10.011 4.483 1.544 0.0153 -1.1181 -0.6423 25965TIP3 OH239403 4.581 9.044 8.057 0.5501 0.5237 -0.1572 25965TIP3 H139404 4.590 9.016 8.148 1.1641 1.4445 0.0784 25965TIP3 H239405 4.549 9.134 8.063 -0.5767 0.1973 -0.8825 25966TIP3 OH239406 9.793 10.973 10.230 0.3962 0.8575 -0.0785 25966TIP3 H139407 9.754 10.934 10.152 -1.0134 -0.4137 1.1758 25966TIP3 H239408 9.887 10.977 10.212 0.2368 -0.5467 -1.3618 25967TIP3 OH239409 5.289 10.055 7.596 -0.0249 0.5080 -0.4255 25967TIP3 H139410 5.222 10.009 7.648 -1.0264 0.6843 -1.5021 25967TIP3 H239411 5.264 10.147 7.601 -0.7325 0.4375 -1.9733 25968TIP3 OH239412 4.263 10.619 9.646 0.0871 0.6236 -0.0072 25968TIP3 H139413 4.187 10.572 9.680 0.9043 0.5329 1.7787 25968TIP3 H239414 4.327 10.550 9.627 0.4180 0.8406 0.3230 25969TIP3 OH239415 10.330 0.702 0.162 -0.3604 -0.2621 -0.7274 25969TIP3 H139416 10.425 0.699 0.150 -0.3388 -1.8914 -0.3829 25969TIP3 H239417 10.302 0.778 0.111 1.2834 1.1727 0.3691 25970TIP3 OH239418 8.755 2.182 8.739 0.2573 0.2665 0.6801 25970TIP3 H139419 8.676 2.199 8.790 -0.1219 0.4386 0.0472 25970TIP3 H239420 8.816 2.144 8.802 -0.5686 -0.5276 1.0302 25971TIP3 OH239421 10.994 0.597 10.783 0.3254 0.5672 0.3410 25971TIP3 H139422 11.043 0.654 10.842 1.1079 0.0445 0.2163 25971TIP3 H239423 10.977 0.651 10.706 0.4677 0.8440 0.5008 25972TIP3 OH239424 1.686 5.475 2.386 -0.2400 0.2290 -0.2397 25972TIP3 H139425 1.600 5.434 2.390 0.0608 -0.4111 -0.0814 25972TIP3 H239426 1.747 5.401 2.386 0.3953 0.6814 1.9184 25973TIP3 OH239427 10.043 5.900 2.746 0.7659 -0.1618 -0.7685 25973TIP3 H139428 10.099 5.954 2.803 2.0062 0.0306 -2.1182 25973TIP3 H239429 9.982 5.858 2.806 0.7085 1.6023 0.5021 25974TIP3 OH239430 7.192 1.238 1.597 0.4188 0.3195 -0.0425 25974TIP3 H139431 7.193 1.211 1.689 0.1699 -1.4762 -0.5370 25974TIP3 H239432 7.106 1.278 1.584 0.6582 1.0724 0.6252 25975TIP3 OH239433 2.533 0.920 2.921 -0.0803 0.2063 -0.1722 25975TIP3 H139434 2.535 0.857 2.993 1.4683 0.6567 0.2013 25975TIP3 H239435 2.598 0.888 2.859 -0.0868 0.8227 -0.5043 25976TIP3 OH239436 5.913 10.095 8.135 0.0477 0.2006 0.4387 25976TIP3 H139437 5.863 10.157 8.187 -0.5164 -1.6592 2.2561 25976TIP3 H239438 5.859 10.016 8.133 1.3061 -0.6811 -0.6719 25977TIP3 OH239439 1.279 7.564 1.641 1.0615 -0.6426 0.1005 25977TIP3 H139440 1.213 7.633 1.635 1.0682 -0.4116 2.1075 25977TIP3 H239441 1.340 7.584 1.570 0.1340 0.3877 -0.4426 25978TIP3 OH239442 9.944 4.689 1.073 0.7084 -0.0086 0.0269 25978TIP3 H139443 9.958 4.734 0.989 0.6469 0.7790 0.4298 25978TIP3 H239444 9.890 4.749 1.124 1.2195 -0.2249 0.8435 25979TIP3 OH239445 8.461 5.773 7.206 0.6360 0.0241 0.1929 25979TIP3 H139446 8.467 5.859 7.165 -2.4716 0.8436 1.1740 25979TIP3 H239447 8.466 5.712 7.133 2.1480 1.0411 -0.5999 25980TIP3 OH239448 8.678 3.498 10.090 0.4771 -0.5805 -1.6452 25980TIP3 H139449 8.674 3.480 9.996 2.9499 -1.4223 -1.6487 25980TIP3 H239450 8.731 3.427 10.126 -0.2885 -0.1855 0.3816 25981TIP3 OH239451 1.384 10.437 10.025 -0.9141 0.3851 0.1761 25981TIP3 H139452 1.410 10.348 10.001 -1.0003 0.3612 0.1721 25981TIP3 H239453 1.308 10.456 9.970 -1.1247 0.3228 0.4418 25982TIP3 OH239454 1.176 11.589 4.078 -0.2687 0.1036 -0.1914 25982TIP3 H139455 1.241 11.529 4.115 0.6710 0.0767 -1.7861 25982TIP3 H239456 1.150 11.548 3.996 -1.4581 0.6896 -0.1214 25983TIP3 OH239457 10.919 11.965 1.583 0.1391 -0.2483 0.0953 25983TIP3 H139458 10.973 12.043 1.572 0.7459 -0.8275 -1.2107 25983TIP3 H239459 10.866 11.960 1.503 -0.9677 -0.3761 0.8095 25984TIP3 OH239460 7.254 5.866 2.038 -0.3726 -0.6251 0.7445 25984TIP3 H139461 7.231 5.812 2.114 -0.3845 -1.8030 -0.0742 25984TIP3 H239462 7.324 5.818 1.995 -1.5397 -0.8647 -0.9608 25985TIP3 OH239463 1.795 5.821 1.469 -0.2731 0.0235 -0.1149 25985TIP3 H139464 1.750 5.822 1.554 -1.8443 -0.3824 -0.9100 25985TIP3 H239465 1.727 5.845 1.406 0.3804 -1.5285 -1.4758 25986TIP3 OH239466 3.912 10.958 9.171 -0.5996 -0.0904 -0.9851 25986TIP3 H139467 3.853 10.966 9.096 -0.0732 1.6418 -1.2601 25986TIP3 H239468 3.925 11.048 9.201 1.5885 -0.4429 -0.6904 25987TIP3 OH239469 2.104 2.992 0.112 0.0792 -0.0955 -0.2406 25987TIP3 H139470 2.036 3.000 0.178 1.2112 -0.9525 1.0967 25987TIP3 H239471 2.112 2.898 0.097 0.2462 0.0574 -1.1687 25988TIP3 OH239472 8.018 1.855 3.340 -0.2120 -0.0083 -0.0043 25988TIP3 H139473 7.992 1.773 3.299 2.4640 -0.9444 0.0164 25988TIP3 H239474 7.991 1.923 3.278 -1.4444 -0.9582 -0.5364 25989TIP3 OH239475 0.472 3.311 7.026 -0.7275 0.2052 0.4315 25989TIP3 H139476 0.565 3.289 7.031 -0.7588 0.2953 1.5028 25989TIP3 H239477 0.444 3.277 6.941 0.2881 0.2131 0.0828 25990TIP3 OH239478 9.693 11.536 1.882 0.0790 0.0362 -0.6681 25990TIP3 H139479 9.758 11.488 1.934 0.5818 0.6909 -0.6767 25990TIP3 H239480 9.636 11.468 1.846 1.4871 -0.6597 -1.6570 25991TIP3 OH239481 5.070 3.962 9.715 0.4137 -0.2610 0.3864 25991TIP3 H139482 5.096 3.889 9.772 -1.8389 0.5457 2.6437 25991TIP3 H239483 5.060 4.036 9.775 0.2397 1.3029 -1.4805 25992TIP3 OH239484 1.986 2.465 8.577 0.0131 -0.4883 0.2078 25992TIP3 H139485 1.931 2.388 8.584 -0.1704 -0.2834 1.2314 25992TIP3 H239486 2.043 2.448 8.502 -1.3806 -0.7239 -0.8216 25993TIP3 OH239487 5.565 5.269 2.258 -0.0702 -0.1104 -0.0012 25993TIP3 H139488 5.617 5.283 2.337 -0.3851 2.1516 -0.1371 25993TIP3 H239489 5.627 5.281 2.186 -0.4420 1.2503 -0.1309 25994TIP3 OH239490 5.070 6.484 2.416 -0.1915 0.2742 0.2165 25994TIP3 H139491 5.137 6.545 2.385 1.2819 -2.0665 -1.5959 25994TIP3 H239492 4.997 6.496 2.355 1.1688 -1.5513 -1.9361 25995TIP3 OH239493 10.851 0.930 2.428 0.4679 0.2061 0.1310 25995TIP3 H139494 10.797 0.869 2.378 0.3123 0.2308 0.2665 25995TIP3 H239495 10.800 1.010 2.431 0.5594 0.2633 0.1686 25996TIP3 OH239496 0.278 4.570 8.824 -0.1802 0.6382 -0.0340 25996TIP3 H139497 0.215 4.575 8.896 -2.1556 0.9614 -1.7138 25996TIP3 H239498 0.313 4.481 8.829 -1.9058 -0.0773 0.0567 25997TIP3 OH239499 5.829 5.476 10.721 0.0022 -0.2621 0.3492 25997TIP3 H139500 5.907 5.447 10.769 1.2891 -0.1291 -1.5873 25997TIP3 H239501 5.826 5.571 10.735 2.2306 0.3100 -2.2945 25998TIP3 OH239502 5.767 5.965 0.667 0.4347 0.7685 -0.0726 25998TIP3 H139503 5.723 5.932 0.589 0.2166 0.7124 0.0724 25998TIP3 H239504 5.845 6.009 0.634 1.7370 -1.4694 -0.1715 25999TIP3 OH239505 6.639 9.454 7.916 -0.6299 -0.3453 0.3615 25999TIP3 H139506 6.596 9.476 7.998 -0.8895 1.4883 -0.2318 25999TIP3 H239507 6.581 9.390 7.875 -1.8219 0.6422 0.4587 26000TIP3 OH239508 10.580 6.734 2.999 0.4781 -0.6558 0.0764 26000TIP3 H139509 10.565 6.640 3.002 1.7169 -0.8839 -0.2211 26000TIP3 H239510 10.497 6.771 2.969 -0.1760 -1.6003 0.6849 26001TIP3 OH239511 10.737 3.745 7.607 0.8201 -0.0363 -0.5690 26001TIP3 H139512 10.657 3.725 7.560 -0.5708 1.0545 1.2005 26001TIP3 H239513 10.748 3.840 7.597 -0.7358 0.6808 2.8654 26002TIP3 OH239514 2.885 5.013 1.848 -0.3503 -0.0891 0.0446 26002TIP3 H139515 2.949 4.943 1.839 -0.9623 -0.7283 0.5415 26002TIP3 H239516 2.877 5.050 1.760 0.8162 0.1200 0.0152 26003TIP3 OH239517 2.217 4.084 2.617 0.4039 0.4731 -0.4220 26003TIP3 H139518 2.184 4.174 2.618 0.8194 0.6335 -0.5896 26003TIP3 H239519 2.193 4.050 2.531 -3.7742 -1.1477 1.1680 26004TIP3 OH239520 9.450 0.509 8.273 0.2336 -0.1582 0.5025 26004TIP3 H139521 9.453 0.413 8.278 0.1609 -0.1624 0.4749 26004TIP3 H239522 9.484 0.530 8.186 1.5944 -0.0799 1.0407 26005TIP3 OH239523 11.561 6.989 7.639 0.1417 1.1311 -0.0345 26005TIP3 H139524 11.517 7.062 7.681 -2.4067 0.0884 -0.7019 26005TIP3 H239525 11.584 6.930 7.711 0.5466 1.7459 0.3409 26006TIP3 OH239526 3.857 10.953 1.794 -0.0625 0.0188 -0.3373 26006TIP3 H139527 3.794 10.904 1.847 0.9686 0.3717 1.3140 26006TIP3 H239528 3.811 10.973 1.713 -0.5213 -3.7346 -1.1840 26007TIP3 OH239529 5.943 6.996 2.251 -0.0684 0.2216 0.1792 26007TIP3 H139530 5.891 6.927 2.291 0.7342 0.2850 1.3846 26007TIP3 H239531 6.034 6.974 2.274 0.3023 0.9883 -0.4965 26008TIP3 OH239532 0.351 2.765 8.356 -1.1499 0.5453 0.4380 26008TIP3 H139533 0.341 2.685 8.407 0.1542 0.1417 0.0928 26008TIP3 H239534 0.329 2.739 8.266 -0.6348 0.5457 0.3103 26009TIP3 OH239535 8.420 10.119 9.825 0.3671 -0.3446 0.3067 26009TIP3 H139536 8.348 10.168 9.786 0.2896 1.1999 2.1986 26009TIP3 H239537 8.497 10.145 9.775 -0.0491 -0.1952 -0.2656 26010TIP3 OH239538 1.579 3.124 0.526 0.2674 0.5995 0.0585 26010TIP3 H139539 1.522 3.145 0.600 -0.3604 -1.3598 0.1698 26010TIP3 H239540 1.602 3.210 0.489 -0.9214 1.5302 1.3679 26011TIP3 OH239541 7.644 6.424 9.307 0.0467 0.5531 0.3022 26011TIP3 H139542 7.622 6.517 9.318 1.3809 1.1051 -1.1471 26011TIP3 H239543 7.561 6.382 9.286 -0.4242 1.6554 -0.1444 26012TIP3 OH239544 1.588 9.916 7.617 0.5496 0.1596 -0.5080 26012TIP3 H139545 1.518 9.863 7.578 -0.8038 0.3658 1.4987 26012TIP3 H239546 1.576 10.003 7.579 -0.4910 0.2583 0.0098 26013TIP3 OH239547 0.330 3.935 7.496 0.2634 -0.4015 -0.1782 26013TIP3 H139548 0.367 3.850 7.471 0.1449 -0.6599 0.4978 26013TIP3 H239549 0.278 3.962 7.421 0.0061 -1.0993 -0.2560 26014TIP3 OH239550 10.410 10.754 9.511 0.3625 0.2309 -0.1760 26014TIP3 H139551 10.473 10.688 9.540 1.4892 1.8031 1.2085 26014TIP3 H239552 10.426 10.829 9.570 -1.3468 1.4591 -1.1912 26015TIP3 OH239553 8.946 1.881 1.196 -0.1330 0.1991 0.1264 26015TIP3 H139554 8.977 1.928 1.274 -0.3571 0.0824 0.2891 26015TIP3 H239555 8.851 1.879 1.207 -0.0829 -1.0676 0.5711 26016TIP3 OH239556 0.201 5.265 10.220 -0.2453 -0.1098 0.8193 26016TIP3 H139557 0.133 5.315 10.265 -0.9825 -0.6139 0.2950 26016TIP3 H239558 0.198 5.298 10.130 0.1579 -0.1905 0.7750 26017TIP3 OH239559 5.532 6.461 2.983 -0.2422 -0.0056 0.3596 26017TIP3 H139560 5.538 6.463 2.888 -1.8796 0.7554 0.2539 26017TIP3 H239561 5.460 6.401 3.002 -1.1105 1.2314 1.0511 26018TIP3 OH239562 4.603 6.240 9.193 0.8563 -0.8873 -0.4552 26018TIP3 H139563 4.549 6.221 9.269 0.8332 -3.3320 -0.9999 26018TIP3 H239564 4.675 6.178 9.198 3.2999 1.7591 -0.1829 26019TIP3 OH239565 8.593 1.127 0.737 -0.2208 -0.3142 -0.2339 26019TIP3 H139566 8.532 1.104 0.808 -0.4700 0.0941 -0.3091 26019TIP3 H239567 8.544 1.189 0.683 -0.0830 -0.7336 -0.8511 26020TIP3 OH239568 9.879 9.812 8.886 0.3243 -0.2426 0.2550 26020TIP3 H139569 9.878 9.894 8.837 0.8856 0.9210 2.1079 26020TIP3 H239570 9.962 9.770 8.861 -0.9953 -1.5121 -2.5262 26021TIP3 OH239571 9.226 10.993 10.280 -0.1079 -0.1172 -0.2554 26021TIP3 H139572 9.226 11.033 10.367 -0.2070 1.8581 -1.1072 26021TIP3 H239573 9.136 10.964 10.267 -0.3176 0.4401 -0.0643 26022TIP3 OH239574 1.154 8.367 7.587 0.6054 0.2652 -0.0355 26022TIP3 H139575 1.237 8.415 7.584 1.4498 -1.1621 -0.0530 26022TIP3 H239576 1.159 8.306 7.513 -0.2632 -0.1614 0.2473 26023TIP3 OH239577 2.773 8.101 8.578 -0.1692 -0.6761 0.5281 26023TIP3 H139578 2.855 8.078 8.621 0.3008 0.5965 0.3553 26023TIP3 H239579 2.737 8.172 8.631 -0.5187 -0.3632 -0.1104 26024TIP3 OH239580 7.872 6.010 8.258 -0.5204 -0.1561 -0.1146 26024TIP3 H139581 7.845 6.101 8.271 -1.3101 -0.3490 -0.3753 26024TIP3 H239582 7.932 5.992 8.330 -0.4708 0.5302 0.0151 26025TIP3 OH239583 0.641 8.159 7.780 0.1334 0.1092 0.0254 26025TIP3 H139584 0.647 8.212 7.701 -0.8985 -0.1120 -0.2212 26025TIP3 H239585 0.654 8.069 7.749 -1.2125 -0.0785 -0.0726 26026TIP3 OH239586 4.079 9.842 8.179 1.0903 0.5464 -0.0974 26026TIP3 H139587 4.090 9.796 8.096 1.5197 1.1341 -0.3705 26026TIP3 H239588 4.100 9.933 8.160 -0.6343 1.0395 0.2427 26027TIP3 OH239589 7.916 0.849 8.726 -0.4826 0.1223 0.1792 26027TIP3 H139590 7.834 0.893 8.705 -3.0359 -3.7208 1.1009 26027TIP3 H239591 7.969 0.859 8.646 -1.8226 2.5164 -0.5233 26028TIP3 OH239592 2.743 7.687 7.299 -0.0122 0.0187 -0.5152 26028TIP3 H139593 2.655 7.724 7.292 -0.4343 -1.0401 -1.1927 26028TIP3 H239594 2.785 7.710 7.216 -0.6465 -1.8270 -1.4212 26029TIP3 OH239595 10.266 4.179 3.262 -0.7177 0.0614 0.2112 26029TIP3 H139596 10.285 4.098 3.310 0.4502 0.0576 -0.2352 26029TIP3 H239597 10.334 4.184 3.195 0.7208 2.6304 1.7021 26030TIP3 OH239598 11.119 10.713 10.473 -0.5463 -0.1841 -0.6011 26030TIP3 H139599 11.166 10.783 10.428 -1.4163 0.0273 -1.2001 26030TIP3 H239600 11.179 10.639 10.472 -0.3684 -0.0293 -1.6798 26031TIP3 OH239601 4.127 9.822 9.647 0.1382 -0.5001 0.3689 26031TIP3 H139602 4.147 9.794 9.737 1.5608 0.3313 0.3480 26031TIP3 H239603 4.073 9.900 9.658 -0.7391 -1.1115 0.4730 26032TIP3 OH239604 1.612 3.316 3.519 0.5108 -0.5496 -0.3743 26032TIP3 H139605 1.610 3.400 3.472 2.0790 0.3660 1.0885 26032TIP3 H239606 1.666 3.260 3.463 0.0895 -0.3614 -0.9894 26033TIP3 OH239607 8.338 4.322 1.070 0.5107 0.0628 -0.3800 26033TIP3 H139608 8.368 4.291 0.985 0.4207 1.0134 -0.7683 26033TIP3 H239609 8.246 4.344 1.056 1.2370 3.3709 -0.9996 26034TIP3 OH239610 6.439 5.604 2.676 0.0808 -0.4098 -0.2359 26034TIP3 H139611 6.496 5.626 2.602 -1.3059 -0.8335 -1.4761 26034TIP3 H239612 6.437 5.509 2.678 0.6361 -0.4225 0.8143 26035TIP3 OH239613 0.313 5.808 2.444 0.0441 -0.0173 0.3743 26035TIP3 H139614 0.304 5.756 2.524 -0.3297 -1.9736 -0.8557 26035TIP3 H239615 0.233 5.860 2.440 -0.5694 -0.9213 0.5965 26036TIP3 OH239616 3.662 0.248 10.311 -0.8380 -0.5089 0.7411 26036TIP3 H139617 3.649 0.157 10.284 -1.7030 -0.9862 2.5815 26036TIP3 H239618 3.757 0.257 10.322 -0.5466 -0.5546 -1.4016 26037TIP3 OH239619 2.945 9.600 8.230 0.5375 -0.2701 -0.0875 26037TIP3 H139620 3.026 9.645 8.205 0.4404 0.2486 0.5231 26037TIP3 H239621 2.909 9.652 8.302 -0.1900 -0.6623 -0.1553 26038TIP3 OH239622 1.693 4.633 9.114 0.4097 -0.2522 0.0824 26038TIP3 H139623 1.662 4.551 9.152 1.4567 -0.5563 0.3049 26038TIP3 H239624 1.770 4.656 9.166 -0.1270 1.1233 0.3346 26039TIP3 OH239625 9.253 0.935 7.698 -0.0431 0.7639 0.1000 26039TIP3 H139626 9.346 0.957 7.692 0.5775 -1.4525 0.4177 26039TIP3 H239627 9.231 0.902 7.610 0.4387 -1.8055 0.8477 26040TIP3 OH239628 3.228 2.774 10.809 0.2531 0.2021 -0.5511 26040TIP3 H139629 3.253 2.690 10.850 0.1001 0.3788 -0.0906 26040TIP3 H239630 3.152 2.753 10.756 -0.3288 0.2135 0.2572 26041TIP3 OH239631 4.645 9.679 9.002 0.2311 -0.7693 0.1333 26041TIP3 H139632 4.655 9.618 9.075 0.2180 0.7001 1.4191 26041TIP3 H239633 4.721 9.737 9.009 -0.1710 -0.1410 -0.5453 26042TIP3 OH239634 11.057 0.274 0.706 -0.0504 -0.6913 -0.1880 26042TIP3 H139635 11.114 0.341 0.743 -0.4452 -0.9021 0.8504 26042TIP3 H239636 10.971 0.315 0.703 -0.0800 -0.7860 -0.5758 26043TIP3 OH239637 11.790 4.371 9.702 -0.0616 0.4712 0.1076 26043TIP3 H139638 11.710 4.338 9.743 0.3566 0.7360 1.1786 26043TIP3 H239639 11.790 4.333 9.614 -2.0288 1.5486 -0.4029 26044TIP3 OH239640 2.723 6.343 0.720 -0.4134 0.1959 0.3509 26044TIP3 H139641 2.702 6.410 0.655 -0.1023 1.9118 1.9617 26044TIP3 H239642 2.639 6.302 0.741 -0.4673 -0.6963 -1.3836 26045TIP3 OH239643 5.798 10.761 3.417 0.2063 -0.2060 0.2128 26045TIP3 H139644 5.755 10.751 3.332 -0.9393 0.3858 0.7103 26045TIP3 H239645 5.857 10.686 3.422 -1.1705 -1.3681 -0.2441 26046TIP3 OH239646 6.165 7.734 1.526 0.3816 -0.2067 -0.1136 26046TIP3 H139647 6.217 7.814 1.541 -0.2771 0.0589 0.8376 26046TIP3 H239648 6.213 7.666 1.573 -0.5520 0.2103 1.5249 26047TIP3 OH239649 4.452 4.802 9.467 0.4528 0.6142 0.1486 26047TIP3 H139650 4.469 4.832 9.378 -1.3243 0.3971 -0.2987 26047TIP3 H239651 4.501 4.720 9.474 -0.9720 -0.4301 -1.3692 26048TIP3 OH239652 10.480 7.561 1.256 -0.0984 -0.4314 -0.2724 26048TIP3 H139653 10.451 7.650 1.275 -1.7038 -0.9502 -0.1250 26048TIP3 H239654 10.556 7.547 1.313 0.4658 0.9891 -0.6497 26049TIP3 OH239655 2.851 8.787 11.049 -0.1646 -0.2804 -0.1634 26049TIP3 H139656 2.794 8.864 11.052 -0.6802 -0.5528 -1.9663 26049TIP3 H239657 2.811 8.725 0.042 -2.4256 -0.8535 -2.1056 26050TIP3 OH239658 6.470 8.376 0.926 -0.1219 -0.1185 0.4939 26050TIP3 H139659 6.451 8.373 0.832 3.1086 -0.7352 -0.2573 26050TIP3 H239660 6.486 8.469 0.943 2.1986 -0.2965 -0.3404 26051TIP3 OH239661 8.209 0.345 10.853 0.6597 0.3916 -0.0110 26051TIP3 H139662 8.249 0.432 10.849 2.2320 -0.3106 -0.1091 26051TIP3 H239663 8.115 0.361 10.838 1.4300 1.5568 -5.7916 26052TIP3 OH239664 0.240 2.626 7.669 -0.0034 0.3761 0.2464 26052TIP3 H139665 0.327 2.667 7.675 0.0278 0.2022 1.1314 26052TIP3 H239666 0.234 2.596 7.578 1.6459 -1.2897 0.6168 26053TIP3 OH239667 1.335 5.153 0.875 -0.1056 0.7553 0.1014 26053TIP3 H139668 1.416 5.202 0.891 -0.1475 1.1925 -0.9384 26053TIP3 H239669 1.357 5.063 0.900 0.3692 1.0666 0.8251 26054TIP3 OH239670 0.429 1.146 10.240 0.3013 -0.1644 -0.3686 26054TIP3 H139671 0.449 1.183 10.325 -0.8603 -0.7268 0.1797 26054TIP3 H239672 0.500 1.085 10.222 -0.0125 -0.8770 0.7325 26055TIP3 OH239673 3.703 1.169 2.525 -0.2161 -0.0506 -0.0085 26055TIP3 H139674 3.670 1.157 2.614 0.1309 -0.3543 0.0842 26055TIP3 H239675 3.719 1.080 2.493 1.1604 0.0936 0.2014 26056TIP3 OH239676 3.933 10.026 9.617 -0.6469 -0.5591 1.3937 26056TIP3 H139677 3.940 10.074 9.535 0.0735 -2.3804 0.3292 26056TIP3 H239678 3.852 9.976 9.609 0.4597 -2.3492 0.8377 26057TIP3 OH239679 4.899 9.367 10.718 0.2877 0.6734 0.1819 26057TIP3 H139680 4.916 9.429 10.789 0.5425 0.5215 0.2534 26057TIP3 H239681 4.940 9.286 10.747 1.2706 0.8795 -0.5939 26058TIP3 OH239682 3.575 7.712 8.394 -0.7978 -0.3867 -1.0131 26058TIP3 H139683 3.605 7.706 8.485 -5.0584 -1.7715 0.5463 26058TIP3 H239684 3.652 7.689 8.342 1.5241 -0.7475 2.2428 26059TIP3 OH239685 8.897 6.047 0.975 0.4428 -0.7004 0.2638 26059TIP3 H139686 8.813 6.049 0.928 0.0057 -1.5654 0.9714 26059TIP3 H239687 8.881 6.100 1.054 0.6166 -0.7266 0.3160 26060TIP3 OH239688 1.450 3.611 0.205 -0.1740 0.3376 0.1388 26060TIP3 H139689 1.476 3.694 0.165 -0.1676 0.2237 -0.0982 26060TIP3 H239690 1.424 3.556 0.131 0.5945 -0.1450 0.2060 26061TIP3 OH239691 5.142 4.418 9.679 0.2207 0.7446 0.8230 26061TIP3 H139692 5.167 4.505 9.649 -0.3734 1.0647 1.2261 26061TIP3 H239693 5.050 4.409 9.654 -0.2116 0.9074 2.2439 26062TIP3 OH239694 4.056 4.791 1.022 0.2870 -0.0649 -0.1154 26062TIP3 H139695 4.057 4.829 1.110 0.0860 -0.3329 0.0041 26062TIP3 H239696 4.047 4.866 0.964 -2.8570 -0.0785 0.2100 26063TIP3 OH239697 4.360 9.297 1.710 -0.1913 -0.3313 0.7734 26063TIP3 H139698 4.285 9.300 1.652 1.2834 -3.9363 -1.7122 26063TIP3 H239699 4.358 9.209 1.748 2.3853 -0.3369 1.1097 26064TIP3 OH239700 11.922 2.857 1.854 -0.5649 -0.1042 -0.1457 26064TIP3 H139701 11.893 2.768 1.835 1.5338 -0.2653 -3.3590 26064TIP3 H239702 11.885 2.910 1.783 2.1493 0.5955 -1.1869 26065TIP3 OH239703 7.380 6.418 8.950 0.6498 0.1943 0.9528 26065TIP3 H139704 7.313 6.381 8.893 2.1138 -1.1559 0.0190 26065TIP3 H239705 7.411 6.343 9.001 1.0480 0.9184 1.8023 26066TIP3 OH239706 2.735 1.892 0.736 -0.8745 0.1380 0.2777 26066TIP3 H139707 2.820 1.874 0.695 -0.2288 1.2075 1.0820 26066TIP3 H239708 2.729 1.988 0.735 -2.1214 0.0625 0.1369 26067TIP3 OH239709 6.648 3.587 11.011 -0.6248 0.2507 0.2499 26067TIP3 H139710 6.562 3.631 11.009 -1.0343 -0.5526 -0.2119 26067TIP3 H239711 6.682 3.598 10.922 -1.6057 -2.0008 -0.4921 26068TIP3 OH239712 1.924 10.537 9.205 0.0249 0.1541 -0.4316 26068TIP3 H139713 1.956 10.536 9.296 -0.2309 1.1139 -0.3202 26068TIP3 H239714 1.829 10.541 9.213 -0.2726 -3.4268 -0.7654 26069TIP3 OH239715 6.690 5.722 8.229 -0.2714 -0.0909 0.0611 26069TIP3 H139716 6.772 5.700 8.185 0.0988 -2.9363 1.9445 26069TIP3 H239717 6.711 5.797 8.284 0.6859 0.0136 -0.4275 26070TIP3 OH239718 11.118 11.091 7.077 -0.1221 0.0453 -0.6025 26070TIP3 H139719 11.204 11.119 7.109 -1.5313 1.3422 2.4101 26070TIP3 H239720 11.138 11.025 7.011 3.1884 -0.9081 1.1123 26071TIP3 OH239721 7.298 8.059 8.271 -0.0235 0.3645 0.1566 26071TIP3 H139722 7.249 7.984 8.304 0.9219 -0.7390 -0.8752 26071TIP3 H239723 7.316 8.112 8.349 -2.6806 0.7705 0.6081 26072TIP3 OH239724 10.949 4.864 10.779 1.0587 0.0370 -0.1601 26072TIP3 H139725 10.985 4.948 10.752 2.2819 0.5756 2.8495 26072TIP3 H239726 10.857 4.882 10.797 1.1337 0.5478 -0.2674 26073TIP3 OH239727 5.636 3.773 3.249 -0.1591 -0.3208 -0.0264 26073TIP3 H139728 5.554 3.813 3.277 -0.4156 -0.3453 -0.7281 26073TIP3 H239729 5.697 3.791 3.321 -0.0087 2.0918 -0.6738 26074TIP3 OH239730 0.442 7.980 0.213 0.0312 -0.3517 -0.0346 26074TIP3 H139731 0.420 7.887 0.204 -1.7532 0.0018 0.3476 26074TIP3 H239732 0.446 7.995 0.307 -0.1398 0.0639 -0.0933 26075TIP3 OH239733 9.715 8.522 1.772 0.3328 0.1599 -0.3681 26075TIP3 H139734 9.688 8.577 1.699 1.7129 1.5843 0.1412 26075TIP3 H239735 9.795 8.563 1.805 1.2971 -2.0272 0.2028 26076TIP3 OH239736 2.508 11.756 0.634 -0.5031 -0.1882 -0.2888 26076TIP3 H139737 2.505 11.667 0.670 0.1341 -0.2747 -0.4367 26076TIP3 H239738 2.534 11.744 0.543 -0.8613 0.1183 -0.4283 26077TIP3 OH239739 11.351 8.462 3.050 -0.1399 -0.2679 -0.4106 26077TIP3 H139740 11.410 8.535 3.067 0.1294 0.1925 -2.8863 26077TIP3 H239741 11.294 8.459 3.126 1.3612 0.9810 0.8408 26078TIP3 OH239742 2.877 9.507 0.071 0.3458 0.1095 0.3072 26078TIP3 H139743 2.933 9.566 0.022 -1.5439 -0.7886 -3.2624 26078TIP3 H239744 2.819 9.564 0.122 -0.5949 1.3787 -2.0722 26079TIP3 OH239745 5.130 9.625 10.371 0.1285 -0.0547 -0.6404 26079TIP3 H139746 5.129 9.665 10.458 0.2036 0.7432 -0.9980 26079TIP3 H239747 5.079 9.545 10.381 -0.0354 0.1322 0.0898 26080TIP3 OH239748 2.114 6.491 2.419 -0.0829 -0.1445 -0.0978 26080TIP3 H139749 2.083 6.490 2.510 1.0850 -1.8047 0.3208 26080TIP3 H239750 2.192 6.546 2.421 2.2278 -3.1678 0.8143 26081TIP3 OH239751 7.339 11.048 9.526 -0.2891 -0.3551 0.2653 26081TIP3 H139752 7.349 11.015 9.437 0.3756 -0.2753 0.3057 26081TIP3 H239753 7.248 11.028 9.549 -0.6322 0.1058 -0.6218 26082TIP3 OH239754 9.269 10.465 8.881 0.0418 -0.0432 0.2903 26082TIP3 H139755 9.339 10.405 8.907 0.1428 0.3628 0.9896 26082TIP3 H239756 9.238 10.503 8.963 -1.9270 -1.1909 0.1487 26083TIP3 OH239757 3.992 0.422 9.824 -0.0910 0.2679 -0.0015 26083TIP3 H139758 4.065 0.480 9.847 -0.4555 -0.1574 2.6304 26083TIP3 H239759 4.012 0.391 9.736 1.0386 2.9418 -0.7897 26084TIP3 OH239760 0.266 10.419 1.291 0.8260 -0.0384 -0.1647 26084TIP3 H139761 0.362 10.410 1.288 0.7821 -0.8464 0.6867 26084TIP3 H239762 0.248 10.493 1.233 2.1015 1.1074 0.8220 26085TIP3 OH239763 3.168 11.832 7.368 0.3711 -0.5889 -0.1639 26085TIP3 H139764 3.116 11.770 7.419 3.4027 -2.2924 1.0673 26085TIP3 H239765 3.183 11.788 7.285 -0.5602 0.1542 -0.7481 26086TIP3 OH239766 11.551 8.448 8.949 -0.4309 -0.4861 0.6592 26086TIP3 H139767 11.565 8.461 8.855 -0.2657 0.5112 0.8090 26086TIP3 H239768 11.639 8.429 8.984 -0.4500 -0.5699 0.6624 26087TIP3 OH239769 11.056 6.038 7.976 -0.1138 -1.0339 -0.0510 26087TIP3 H139770 11.105 6.070 7.901 1.2501 1.6063 1.8246 26087TIP3 H239771 11.123 6.010 8.039 -1.0957 -0.8494 1.1354 26088TIP3 OH239772 2.393 1.347 0.572 -0.4291 -0.1590 -0.5753 26088TIP3 H139773 2.436 1.431 0.553 1.7244 -1.4442 -1.6813 26088TIP3 H239774 2.387 1.303 0.487 0.3292 -1.9391 0.2428 26089TIP3 OH239775 0.414 5.932 7.615 -0.0575 -0.0718 -0.6186 26089TIP3 H139776 0.471 5.872 7.567 -0.9974 -0.9502 -0.6741 26089TIP3 H239777 0.468 6.009 7.631 0.8416 -0.4957 -1.4953 26090TIP3 OH239778 11.920 10.641 8.589 -0.8536 -0.0166 0.8534 26090TIP3 H139779 11.841 10.644 8.643 -1.6542 -0.6022 -0.2693 26090TIP3 H239780 11.894 10.675 8.504 -0.0356 -0.7136 0.3001 26091TIP3 OH239781 2.554 11.542 2.895 -0.4001 -1.1036 -0.0972 26091TIP3 H139782 2.621 11.504 2.951 -1.1213 -2.6039 -0.2086 26091TIP3 H239783 2.560 11.636 2.912 0.8914 -1.3137 0.8038 26092TIP3 OH239784 2.871 0.198 2.493 0.0474 -0.1283 -0.0024 26092TIP3 H139785 2.845 0.133 2.428 0.0312 -0.1216 -0.0025 26092TIP3 H239786 2.869 0.150 2.576 -0.8776 0.1078 0.1261 26093TIP3 OH239787 9.749 1.932 10.015 -0.5051 -0.0139 -0.2646 26093TIP3 H139788 9.731 1.907 10.106 0.8491 -1.3684 -0.3286 26093TIP3 H239789 9.734 1.853 9.964 -0.3189 0.4723 -1.0984 26094TIP3 OH239790 4.592 11.980 3.411 -0.4800 0.5750 0.2305 26094TIP3 H139791 4.626 12.065 3.383 -0.2820 0.8486 1.2772 26094TIP3 H239792 4.540 11.999 3.489 -0.1211 -0.3155 0.6961 26095TIP3 OH239793 11.188 6.493 7.475 -0.5646 0.3745 0.5996 26095TIP3 H139794 11.146 6.555 7.415 -1.9878 -0.8913 0.2329 26095TIP3 H239795 11.277 6.526 7.485 -0.4445 0.9387 -1.7989 26096TIP3 OH239796 11.129 10.202 9.485 0.2605 -0.3786 -0.1590 26096TIP3 H139797 11.141 10.245 9.570 -0.4895 -1.7187 0.6461 26096TIP3 H239798 11.151 10.111 9.500 1.0520 -0.4815 -1.6643 26097TIP3 OH239799 4.497 7.141 3.258 0.6002 -0.0184 -0.5422 26097TIP3 H139800 4.514 7.217 3.315 1.1108 -0.7121 0.2565 26097TIP3 H239801 4.470 7.072 3.318 -1.0728 -0.1492 -1.3830 26098TIP3 OH239802 9.208 11.094 2.894 -0.4386 0.2397 0.2618 26098TIP3 H139803 9.284 11.137 2.933 -0.3071 0.2855 -0.0426 26098TIP3 H239804 9.135 11.154 2.911 0.3046 2.4238 -3.2039 26099TIP3 OH239805 3.509 4.185 2.746 -0.3625 0.4925 -0.2686 26099TIP3 H139806 3.562 4.146 2.815 1.7707 1.0673 -1.4871 26099TIP3 H239807 3.532 4.136 2.667 1.7114 3.4276 -1.6702 26100TIP3 OH239808 1.534 7.864 7.230 0.6221 -0.3202 -0.0976 26100TIP3 H139809 1.577 7.947 7.207 2.1197 -1.2248 -0.7222 26100TIP3 H239810 1.590 7.826 7.298 -0.7613 -0.2429 1.1191 26101TIP3 OH239811 11.831 2.166 1.319 0.2229 0.1203 -0.1950 26101TIP3 H139812 11.841 2.075 1.345 1.2051 -0.0006 -0.9060 26101TIP3 H239813 11.842 2.216 1.400 -0.0494 -0.3857 0.1518 26102TIP3 OH239814 6.298 9.811 8.738 -0.2737 0.2483 0.3253 26102TIP3 H139815 6.206 9.839 8.739 -0.6743 -0.9961 1.2160 26102TIP3 H239816 6.327 9.827 8.648 -1.3809 0.6134 0.0141 26103TIP3 OH239817 3.185 8.396 2.831 -0.5589 0.4534 -0.2118 26103TIP3 H139818 3.091 8.378 2.835 -0.3223 -1.0372 -0.5862 26103TIP3 H239819 3.201 8.425 2.741 -0.2606 -2.1568 -1.0848 26104TIP3 OH239820 10.345 9.546 7.063 -0.4440 -0.6946 0.2333 26104TIP3 H139821 10.388 9.524 6.981 0.0007 0.0161 0.2719 26104TIP3 H239822 10.254 9.519 7.050 -0.5330 0.0205 -0.7422 26105TIP3 OH239823 10.989 0.704 8.529 -0.1206 -0.3357 -0.0451 26105TIP3 H139824 10.946 0.623 8.558 0.2943 -0.8016 -0.7077 26105TIP3 H239825 11.023 0.683 8.442 0.7214 0.2928 0.1250 26106TIP3 OH239826 2.905 6.895 10.564 -0.7345 0.7313 0.6239 26106TIP3 H139827 2.935 6.983 10.541 1.5717 -0.2336 -0.4480 26106TIP3 H239828 2.951 6.874 10.645 0.9952 -0.4395 -0.5715 26107TIP3 OH239829 8.898 9.404 8.712 0.0198 -0.3729 -0.0523 26107TIP3 H139830 8.832 9.452 8.661 -2.0240 -0.8301 2.0169 26107TIP3 H239831 8.864 9.315 8.718 1.5842 -1.0066 -0.1267 26108TIP3 OH239832 10.364 7.888 10.646 -0.1850 -0.2090 0.6669 26108TIP3 H139833 10.312 7.830 10.590 0.4773 -0.8111 0.6596 26108TIP3 H239834 10.325 7.879 10.733 1.7856 -3.1609 1.3978 26109TIP3 OH239835 11.004 5.118 1.494 0.0281 0.0216 0.0656 26109TIP3 H139836 11.051 5.180 1.550 2.7505 -0.8288 -1.1343 26109TIP3 H239837 11.070 5.082 1.435 -2.0316 -1.7573 -1.3624 26110TIP3 OH239838 11.288 0.195 10.636 0.0439 -0.2690 -0.4367 26110TIP3 H139839 11.220 0.261 10.652 0.3970 0.0139 -0.0976 26110TIP3 H239840 11.242 0.112 10.643 -0.3957 -0.0658 -0.8180 26111TIP3 OH239841 10.091 8.089 2.197 -0.2253 0.2766 -0.5005 26111TIP3 H139842 10.129 8.028 2.261 1.1622 0.3147 -1.2448 26111TIP3 H239843 10.051 8.033 2.131 -0.1610 0.1997 -0.4747 26112TIP3 OH239844 4.899 8.454 7.611 -0.0829 -0.1908 0.2671 26112TIP3 H139845 4.945 8.414 7.538 -0.0064 2.4318 -1.2192 26112TIP3 H239846 4.960 8.448 7.684 1.2201 0.1135 -0.7651 26113TIP3 OH239847 7.233 1.408 3.680 -0.3733 -0.4696 0.0935 26113TIP3 H139848 7.190 1.488 3.652 -1.7453 -1.1118 0.2640 26113TIP3 H239849 7.285 1.380 3.604 -0.9118 -0.0977 -0.4198 26114TIP3 OH239850 11.591 9.073 7.046 -0.5669 0.0414 0.0410 26114TIP3 H139851 11.554 9.160 7.032 -1.0470 -0.2024 -0.2487 26114TIP3 H239852 11.685 9.086 7.048 -0.4885 0.2243 -2.5755 26115TIP3 OH239853 3.430 8.738 10.637 0.3979 -0.0375 0.1348 26115TIP3 H139854 3.371 8.803 10.675 0.3306 -0.2021 0.3140 26115TIP3 H239855 3.517 8.777 10.647 0.5421 -0.7003 1.8075 26116TIP3 OH239856 3.987 1.680 9.154 0.4878 -0.1094 -0.4064 26116TIP3 H139857 4.019 1.765 9.187 1.2626 0.1450 -1.7463 26116TIP3 H239858 3.957 1.698 9.065 0.1816 -1.1477 -0.5260 26117TIP3 OH239859 6.498 12.133 9.957 0.2187 0.1111 0.4216 26117TIP3 H139860 6.564 12.076 9.918 -0.2205 -0.1437 0.0434 26117TIP3 H239861 6.466 12.084 10.033 1.3078 0.7450 1.3362 26118TIP3 OH239862 7.125 11.610 8.536 -0.0268 -0.0396 0.7377 26118TIP3 H139863 7.207 11.568 8.510 0.4582 -0.1626 2.3768 26118TIP3 H239864 7.062 11.581 8.470 1.0048 -0.7740 0.0361 26119TIP3 OH239865 11.107 7.516 2.962 -0.2333 -1.1688 -0.5886 26119TIP3 H139866 11.078 7.583 3.024 0.0496 0.3487 -2.0165 26119TIP3 H239867 11.054 7.532 2.883 -1.3302 -3.7031 -0.4712 26120TIP3 OH239868 10.214 0.315 9.467 -1.0226 0.1438 0.2989 26120TIP3 H139869 10.193 0.356 9.383 -0.4496 -3.0143 -1.5155 26120TIP3 H239870 10.292 0.361 9.497 -1.0138 1.0658 -1.0573 26121TIP3 OH239871 5.137 9.308 3.213 0.2028 -0.2301 0.0347 26121TIP3 H139872 5.118 9.214 3.219 1.3065 -0.4624 0.2131 26121TIP3 H239873 5.141 9.325 3.119 -2.0128 0.1114 -0.0591 26122TIP3 OH239874 8.965 6.666 1.437 0.0973 -0.2248 0.5987 26122TIP3 H139875 8.920 6.718 1.504 0.5776 0.8060 0.1399 26122TIP3 H239876 9.051 6.708 1.427 1.1995 -2.1117 1.4242 26123TIP3 OH239877 0.182 6.242 0.859 -0.6040 -0.2682 -0.0540 26123TIP3 H139878 0.135 6.286 0.930 -1.8282 -1.2478 -0.2244 26123TIP3 H239879 0.114 6.216 0.798 0.3840 0.1182 -1.3659 26124TIP3 OH239880 11.483 6.630 3.468 -0.1928 -0.1397 0.3318 26124TIP3 H139881 11.492 6.657 3.559 0.0656 -0.0380 0.2769 26124TIP3 H239882 11.526 6.545 3.463 1.7407 0.8199 -0.1608 26125TIP3 OH239883 0.378 5.686 7.914 0.2806 -0.4017 -0.3208 26125TIP3 H139884 0.317 5.760 7.916 -1.3095 -1.6660 1.6592 26125TIP3 H239885 0.374 5.655 7.823 -1.8615 -0.2804 -0.3114 26126TIP3 OH239886 2.967 1.748 2.506 -0.1868 0.1453 0.5760 26126TIP3 H139887 3.022 1.675 2.480 -1.1546 -0.4285 0.0731 26126TIP3 H239888 2.937 1.786 2.423 0.6144 1.3602 0.8251 26127TIP3 OH239889 4.915 4.738 8.838 0.6811 0.5520 -0.1653 26127TIP3 H139890 4.900 4.662 8.895 1.0237 0.8467 0.3172 26127TIP3 H239891 4.929 4.699 8.751 -1.7102 0.1833 -0.4630 26128TIP3 OH239892 10.377 4.996 1.796 0.4807 -0.0293 0.1931 26128TIP3 H139893 10.454 4.948 1.826 0.6173 -1.2570 -1.9122 26128TIP3 H239894 10.412 5.062 1.736 0.0167 0.5927 0.5929 26129TIP3 OH239895 6.739 7.915 8.204 -0.3929 0.5528 0.2850 26129TIP3 H139896 6.646 7.905 8.223 -1.2112 0.6290 -2.9858 26129TIP3 H239897 6.751 8.009 8.190 0.1184 0.5090 0.4025 26130TIP3 OH239898 0.537 2.976 9.061 0.2151 0.0651 -0.4928 26130TIP3 H139899 0.581 3.024 9.131 -1.0939 -0.2155 0.5653 26130TIP3 H239900 0.470 3.036 9.029 -0.0811 -0.3020 -0.5681 26131TIP3 OH239901 8.879 11.224 0.452 -0.1820 0.0170 -0.4667 26131TIP3 H139902 8.788 11.221 0.422 -0.2576 0.0922 -0.2455 26131TIP3 H239903 8.877 11.275 0.532 -0.1508 -1.0632 0.2473 26132TIP3 OH239904 9.944 10.191 9.382 0.2714 -0.5722 0.5709 26132TIP3 H139905 10.004 10.264 9.398 0.1471 0.1064 -1.6820 26132TIP3 H239906 9.945 10.180 9.287 0.0352 -3.3270 0.8097 26133TIP3 OH239907 3.720 10.154 8.132 -0.1569 0.3487 -0.0760 26133TIP3 H139908 3.646 10.133 8.188 -0.9864 1.0538 -0.8745 26133TIP3 H239909 3.783 10.197 8.190 -1.9444 3.1531 -0.0404 26134TIP3 OH239910 9.819 2.692 3.054 0.5065 -0.5353 -0.1058 26134TIP3 H139911 9.806 2.680 2.960 -0.7039 -0.2651 0.0057 26134TIP3 H239912 9.913 2.705 3.064 1.0361 -3.2359 -0.9655 26135TIP3 OH239913 8.322 5.568 11.005 0.3547 0.2415 -0.0012 26135TIP3 H139914 8.242 5.593 11.052 -1.3391 -0.8115 -2.1394 26135TIP3 H239915 8.303 5.588 10.913 2.6403 0.1073 -0.5696 26136TIP3 OH239916 3.164 4.895 8.944 -0.0883 -0.7318 0.2850 26136TIP3 H139917 3.225 4.857 9.007 0.9112 -1.1338 -0.8710 26136TIP3 H239918 3.121 4.819 8.905 1.8875 -0.8043 -2.0107 26137TIP3 OH239919 2.321 6.695 8.897 -0.4384 0.2150 0.6004 26137TIP3 H139920 2.363 6.725 8.977 -0.4419 -0.3641 0.8293 26137TIP3 H239921 2.252 6.635 8.927 -0.1817 -0.3125 0.1522 26138TIP3 OH239922 5.449 11.186 8.044 0.0144 0.1735 0.4453 26138TIP3 H139923 5.457 11.120 7.975 -1.7639 -0.2233 0.5795 26138TIP3 H239924 5.506 11.154 8.114 -3.4247 -3.2831 2.0179 26139TIP3 OH239925 2.198 6.225 8.624 -0.0378 0.4220 0.2511 26139TIP3 H139926 2.203 6.131 8.610 1.9298 0.5631 -0.3971 26139TIP3 H239927 2.189 6.262 8.535 -1.1911 0.8539 0.5242 26140TIP3 OH239928 10.167 8.274 1.054 0.5561 0.4244 -0.5127 26140TIP3 H139929 10.257 8.283 1.023 0.7644 1.0653 0.2647 26140TIP3 H239930 10.121 8.349 1.017 0.4997 0.4752 -0.3402 26141TIP3 OH239931 7.305 6.697 1.383 -0.4271 -0.4334 0.2798 26141TIP3 H139932 7.351 6.765 1.433 -0.1994 0.3126 -0.8978 26141TIP3 H239933 7.236 6.745 1.336 -0.0855 -0.9668 -0.7863 26142TIP3 OH239934 0.986 9.474 8.489 -0.3745 0.0795 0.8227 26142TIP3 H139935 0.921 9.454 8.422 1.1631 0.1816 -0.7840 26142TIP3 H239936 1.052 9.527 8.443 1.1664 -0.5587 2.1977 26143TIP3 OH239937 0.423 4.937 10.323 -0.4467 0.1921 0.1163 26143TIP3 H139938 0.407 4.863 10.382 -2.0237 0.6445 0.3062 26143TIP3 H239939 0.408 4.902 10.235 0.4327 -0.1080 0.0768 26144TIP3 OH239940 7.701 11.219 1.659 0.2381 -0.1582 -0.5677 26144TIP3 H139941 7.660 11.132 1.662 0.9541 -0.4839 0.2953 26144TIP3 H239942 7.661 11.266 1.731 0.4949 -0.0696 -0.4838 26145TIP3 OH239943 8.382 10.740 0.503 0.6770 -0.0747 0.3616 26145TIP3 H139944 8.332 10.707 0.577 -1.3906 0.7605 -0.6072 26145TIP3 H239945 8.474 10.730 0.530 0.2543 -5.0005 0.8183 26146TIP3 OH239946 2.078 3.062 10.222 -0.1034 -0.1034 0.7385 26146TIP3 H139947 2.056 2.975 10.257 0.6665 -1.5482 -2.1015 26146TIP3 H239948 1.994 3.099 10.195 -0.3196 -0.3915 1.0041 26147TIP3 OH239949 8.006 0.153 9.122 -0.4515 -0.0787 0.0972 26147TIP3 H139950 8.084 0.157 9.176 -0.8945 1.1613 0.6926 26147TIP3 H239951 8.011 0.232 9.067 -1.8606 0.7031 1.0143 26148TIP3 OH239952 1.778 0.172 1.996 1.0074 -0.7039 -0.3796 26148TIP3 H139953 1.807 0.172 2.087 0.0133 0.8161 -0.0182 26148TIP3 H239954 1.692 0.214 1.998 1.3108 0.1283 -2.1134 26149TIP3 OH239955 11.867 5.739 3.958 0.2106 0.4085 -0.4053 26149TIP3 H139956 11.809 5.664 3.971 0.0125 0.4808 -0.8391 26149TIP3 H239957 11.933 5.708 3.895 1.1846 0.0435 0.7559 26150TIP3 OH239958 3.578 6.709 9.825 -0.6047 -0.3370 0.0183 26150TIP3 H139959 3.602 6.632 9.772 -1.3403 -0.9554 0.5590 26150TIP3 H239960 3.493 6.736 9.790 -0.8843 -0.4763 0.5894 26151TIP3 OH239961 7.390 6.596 8.734 0.1176 -0.5603 -0.1392 26151TIP3 H139962 7.477 6.635 8.735 -0.9505 2.0054 1.0975 26151TIP3 H239963 7.388 6.539 8.811 0.9299 -1.3168 -0.6539 26152TIP3 OH239964 4.293 7.007 8.840 0.5354 0.3339 0.2842 26152TIP3 H139965 4.257 6.919 8.851 3.6738 -0.9520 1.4732 26152TIP3 H239966 4.281 7.048 8.926 -2.3828 1.8014 -0.7060 26153TIP3 OH239967 2.704 9.247 8.976 -0.3584 -0.3217 -0.5746 26153TIP3 H139968 2.728 9.155 8.992 0.2384 -0.2159 -0.8407 26153TIP3 H239969 2.627 9.242 8.919 -1.2434 -0.6701 0.6082 26154TIP3 OH239970 4.894 4.666 2.238 -0.2357 0.4070 0.2816 26154TIP3 H139971 4.806 4.695 2.213 0.3514 1.2491 -0.9380 26154TIP3 H239972 4.905 4.700 2.327 -1.0824 0.4230 0.3934 26155TIP3 OH239973 4.268 9.710 8.351 -0.4143 0.4651 0.0270 26155TIP3 H139974 4.299 9.800 8.352 0.9894 0.0641 -1.5555 26155TIP3 H239975 4.186 9.713 8.300 -0.1460 0.7902 -0.3886 26156TIP3 OH239976 4.945 7.219 10.493 1.0941 0.2361 0.1498 26156TIP3 H139977 4.863 7.189 10.534 2.2829 -1.4302 1.4418 26156TIP3 H239978 5.002 7.242 10.566 2.9065 -1.8058 -0.5119 26157TIP3 OH239979 1.667 4.679 8.479 -0.2632 -0.0874 -0.2014 26157TIP3 H139980 1.578 4.687 8.443 -0.3456 -1.2220 -0.2786 26157TIP3 H239981 1.654 4.677 8.573 -0.3422 -0.4067 -0.2164 26158TIP3 OH239982 4.032 0.622 8.206 0.3122 0.2289 -0.0769 26158TIP3 H139983 4.039 0.595 8.115 -0.1981 1.0103 -0.3565 26158TIP3 H239984 4.025 0.717 8.202 -2.2153 0.1338 0.6106 26159TIP3 OH239985 8.914 0.947 1.622 -0.1099 -0.0961 0.7906 26159TIP3 H139986 8.879 0.980 1.539 -2.4576 0.4037 1.8975 26159TIP3 H239987 8.960 1.021 1.661 -0.1696 0.0615 0.5633 26160TIP3 OH239988 6.413 5.200 1.944 -0.4692 -0.1804 -0.2734 26160TIP3 H139989 6.494 5.187 1.994 -0.0532 -1.0583 -1.1351 26160TIP3 H239990 6.368 5.271 1.989 0.2205 -0.4726 0.9253 26161TIP3 OH239991 2.306 10.356 8.633 -0.4012 0.1505 -0.6705 26161TIP3 H139992 2.220 10.329 8.667 0.0462 0.3419 0.6712 26161TIP3 H239993 2.288 10.385 8.544 -1.5925 -0.5988 -0.7018 26162TIP3 OH239994 7.112 7.552 2.893 0.0664 -0.5756 0.0784 26162TIP3 H139995 7.202 7.523 2.878 0.0464 -0.6378 0.0789 26162TIP3 H239996 7.119 7.612 2.967 -0.1483 -1.9484 1.2544 26163TIP3 OH239997 6.188 1.204 10.079 0.3378 0.1110 0.7790 26163TIP3 H139998 6.207 1.194 10.172 -3.6373 0.3926 1.8077 26163TIP3 H239999 6.156 1.294 10.071 -1.6325 -0.6392 -0.3375 26164TIP3 OH240000 4.564 9.576 9.965 -0.5149 0.8452 1.1122 26164TIP3 H140001 4.503 9.587 9.892 0.3313 0.2150 0.2854 26164TIP3 H240002 4.550 9.486 9.995 0.9889 0.1491 -0.0677 26165TIP3 OH240003 11.969 4.293 2.561 -0.0777 -0.0803 -0.0082 26165TIP3 H140004 11.920 4.258 2.486 1.1087 -0.0273 -0.8411 26165TIP3 H240005 12.025 4.221 2.589 0.9196 0.4914 -0.4579 26166TIP3 OH240006 0.623 1.510 8.234 0.0870 0.3881 -0.2363 26166TIP3 H140007 0.586 1.573 8.295 -0.8253 -0.0503 -0.3233 26166TIP3 H240008 0.636 1.560 8.153 -2.5661 0.0322 -0.9691 26167TIP3 OH240009 8.026 10.531 8.964 -0.0523 0.5484 0.2184 26167TIP3 H140010 8.025 10.481 8.883 0.2824 0.2362 0.4023 26167TIP3 H240011 7.999 10.619 8.939 3.0712 1.3375 -0.8400 26168TIP3 OH240012 3.585 11.375 1.169 0.3351 -0.2873 -0.3760 26168TIP3 H140013 3.573 11.428 1.090 2.3674 -0.9588 -1.1921 26168TIP3 H240014 3.501 11.381 1.214 0.0178 2.4177 -1.1563 26169TIP3 OH240015 4.961 12.052 3.483 -0.2599 -0.4296 0.2456 26169TIP3 H140016 4.938 12.101 3.404 0.4559 0.4973 0.5890 26169TIP3 H240017 4.968 11.961 3.454 -3.8023 -0.7629 0.0240 26170TIP3 OH240018 11.092 7.768 2.606 0.1613 -0.6034 -0.1605 26170TIP3 H140019 11.003 7.749 2.634 0.5006 0.9030 2.3243 26170TIP3 H240020 11.084 7.846 2.551 -0.1340 -1.1633 -0.9288 26171TIP3 OH240021 3.193 0.558 0.649 -0.0413 -0.0833 -0.2208 26171TIP3 H140022 3.262 0.585 0.589 -0.2225 -2.1386 -1.4665 26171TIP3 H240023 3.160 0.476 0.612 -0.6873 -1.0484 2.2787 26172TIP3 OH240024 7.605 9.850 1.588 -0.6105 -0.5578 0.0484 26172TIP3 H140025 7.654 9.932 1.593 -0.8519 -0.3939 -0.2797 26172TIP3 H240026 7.542 9.855 1.660 -1.6576 0.2205 -0.9033 26173TIP3 OH240027 8.045 9.469 0.151 -0.2942 0.1927 0.2002 26173TIP3 H140028 8.083 9.410 0.216 0.5727 -0.6132 -1.0096 26173TIP3 H240029 8.117 9.525 0.123 0.0463 -1.2108 -1.9590 26174TIP3 OH240030 9.910 5.420 8.491 -0.4368 -0.0817 -0.7217 26174TIP3 H140031 9.966 5.355 8.534 0.8182 0.9715 -0.6917 26174TIP3 H240032 9.834 5.370 8.462 -0.3680 -1.2228 0.8848 26175TIP3 OH240033 6.390 4.915 1.396 0.3333 0.3428 -0.3253 26175TIP3 H140034 6.425 4.832 1.362 -1.4249 -0.4891 -0.2047 26175TIP3 H240035 6.336 4.889 1.471 -1.6598 1.3542 -1.3312 26176TIP3 OH240036 4.032 5.156 9.056 0.1360 0.7907 -0.5859 26176TIP3 H140037 4.001 5.243 9.079 2.0513 1.6423 -0.9631 26176TIP3 H240038 4.043 5.111 9.139 -0.7265 0.9534 -0.3778 26177TIP3 OH240039 8.288 5.047 9.280 -0.4414 -0.0483 0.1443 26177TIP3 H140040 8.361 5.014 9.227 -0.8291 0.3666 -0.6609 26177TIP3 H240041 8.213 5.046 9.220 -0.9695 0.0850 0.7957 26178TIP3 OH240042 7.728 5.320 0.932 -0.1790 -0.0964 -0.6201 26178TIP3 H140043 7.639 5.351 0.917 -0.5021 -0.6848 0.0281 26178TIP3 H240044 7.783 5.383 0.886 -0.7568 1.8940 1.2605 26179TIP3 OH240045 9.510 10.066 10.921 -0.0665 0.2817 0.0720 26179TIP3 H140046 9.468 10.090 10.838 0.8445 0.0707 -0.4681 26179TIP3 H240047 9.602 10.091 10.909 0.2112 -0.3692 0.7774 26180TIP3 OH240048 11.479 0.166 8.133 -0.0401 -0.3257 -0.0053 26180TIP3 H140049 11.552 0.130 8.183 0.0652 -0.6568 -0.3956 26180TIP3 H240050 11.479 0.259 8.155 0.5846 -0.2958 -0.1085 26181TIP3 OH240051 1.817 4.352 8.737 -0.4326 0.3392 -0.2577 26181TIP3 H140052 1.766 4.428 8.767 1.8780 1.6885 0.5642 26181TIP3 H240053 1.900 4.390 8.706 -0.1867 -1.6515 -2.3119 26182TIP3 OH240054 0.468 10.192 8.441 0.4626 -0.0487 -0.2211 26182TIP3 H140055 0.488 10.286 8.447 1.1893 -0.1886 -0.3528 26182TIP3 H240056 0.521 10.153 8.510 1.6665 -0.5814 -1.4012 26183TIP3 OH240057 11.266 0.289 1.812 0.0823 0.2536 -0.3281 26183TIP3 H140058 11.327 0.270 1.741 2.1279 -1.0465 1.6638 26183TIP3 H240059 11.222 0.206 1.829 1.8389 -0.3292 1.8458 26184TIP3 OH240060 5.851 3.941 9.985 -0.5869 0.1797 0.0770 26184TIP3 H140061 5.871 3.853 10.015 -1.6392 -0.3610 -0.7306 26184TIP3 H240062 5.816 3.985 10.063 -1.2347 -0.5226 0.2041 26185TIP3 OH240063 11.822 4.526 2.953 0.0752 0.0198 0.2187 26185TIP3 H140064 11.748 4.586 2.955 -0.3840 -0.4537 -1.2513 26185TIP3 H240065 11.811 4.477 2.871 1.3586 -0.8874 0.5586 26186TIP3 OH240066 3.885 8.212 8.759 0.0184 -0.1994 0.2683 26186TIP3 H140067 3.797 8.217 8.797 1.0802 -0.0435 2.8997 26186TIP3 H240068 3.871 8.178 8.670 -2.7897 1.1346 0.1134 26187TIP3 OH240069 12.075 6.004 0.668 0.5181 -0.1269 0.1187 26187TIP3 H140070 12.082 6.086 0.715 -1.3570 0.3396 -0.3436 26187TIP3 H240071 12.114 5.939 0.726 2.0869 1.0609 0.4604 26188TIP3 OH240072 9.635 0.030 0.815 0.8067 0.1568 0.0570 26188TIP3 H140073 9.726 12.167 0.815 1.1325 0.9135 -2.4161 26188TIP3 H240074 9.583 12.119 0.805 1.3012 -0.1324 -0.2879 26189TIP3 OH240075 10.629 9.648 3.651 -0.6777 0.1427 0.0329 26189TIP3 H140076 10.537 9.629 3.666 -0.7674 0.5864 0.0438 26189TIP3 H240077 10.634 9.743 3.642 -0.0530 0.2616 1.2950 26190TIP3 OH240078 6.224 2.664 1.844 0.5399 -0.5506 0.3486 26190TIP3 H140079 6.146 2.608 1.836 1.1430 -1.1550 -1.9175 26190TIP3 H240080 6.196 2.735 1.902 -1.2372 -1.5010 0.7514 26191TIP3 OH240081 8.620 11.429 1.623 0.2747 -0.3327 0.6274 26191TIP3 H140082 8.650 11.442 1.713 1.3438 0.5968 0.1502 26191TIP3 H240083 8.677 11.360 1.588 -0.6095 -1.2070 0.8706 26192TIP3 OH240084 2.219 1.190 1.927 -0.1789 -0.1919 0.0486 26192TIP3 H140085 2.269 1.117 1.892 1.6288 1.3366 -0.7231 26192TIP3 H240086 2.144 1.198 1.868 0.1806 -0.7536 -0.4973 26193TIP3 OH240087 6.983 3.589 1.060 -0.4562 0.1577 0.6637 26193TIP3 H140088 7.001 3.507 1.015 1.5072 1.1786 -0.5410 26193TIP3 H240089 6.889 3.586 1.078 -0.4946 -2.1791 0.3662 26194TIP3 OH240090 4.130 11.772 3.552 0.4775 0.2683 -0.0162 26194TIP3 H140091 4.108 11.856 3.594 -1.5096 -0.5098 0.6158 26194TIP3 H240092 4.120 11.788 3.458 0.5584 0.8450 0.0703 26195TIP3 OH240093 9.439 1.985 2.123 0.2777 0.3682 -0.2330 26195TIP3 H140094 9.412 2.060 2.071 0.3696 0.5502 -0.0215 26195TIP3 H240095 9.420 1.909 2.068 -1.6038 0.4114 0.2997 26196TIP3 OH240096 1.834 1.715 2.989 0.0114 0.2562 0.9656 26196TIP3 H140097 1.764 1.779 3.001 1.0669 1.9285 -1.1118 26196TIP3 H240098 1.801 1.655 2.923 0.8425 1.7424 -0.9208 26197TIP3 OH240099 10.173 5.802 8.954 0.0989 -0.2931 0.3492 26197TIP3 H140100 10.154 5.713 8.985 0.6666 -0.5149 0.0825 26197TIP3 H240101 10.113 5.858 9.002 -2.3375 -1.1054 -1.5543 26198TIP3 OH240102 4.150 1.679 8.852 -0.1837 0.0050 0.4073 26198TIP3 H140103 4.076 1.650 8.799 0.0719 0.0357 0.0347 26198TIP3 H240104 4.191 1.748 8.801 0.4241 -0.3784 0.3685 26199TIP3 OH240105 5.900 0.805 9.829 -0.6669 -0.0604 -0.3121 26199TIP3 H140106 5.842 0.813 9.904 -0.3115 2.0300 -0.1964 26199TIP3 H240107 5.960 0.879 9.837 0.7169 -0.9812 -1.5392 26200TIP3 OH240108 10.461 0.959 10.769 -0.0758 0.4117 -0.5268 26200TIP3 H140109 10.522 0.991 10.702 -0.3953 0.0348 -1.0102 26200TIP3 H240110 10.375 0.966 10.728 -0.1464 -1.1935 -0.7282 26201TIP3 OH240111 0.933 10.547 2.441 0.2156 -0.0874 -0.0421 26201TIP3 H140112 0.949 10.485 2.511 3.8574 -1.7867 -2.1054 26201TIP3 H240113 1.009 10.606 2.443 -0.6331 1.1240 -1.2870 26202TIP3 OH240114 0.258 3.181 9.380 0.0716 -0.2841 0.5329 26202TIP3 H140115 0.290 3.210 9.295 -1.0343 -0.6860 -0.0399 26202TIP3 H240116 0.260 3.260 9.435 1.4322 -0.1759 0.3458 26203TIP3 OH240117 5.612 0.089 9.057 -0.2135 -0.2512 0.1674 26203TIP3 H140118 5.580 0.165 9.009 1.0479 -0.2913 -0.7904 26203TIP3 H240119 5.567 0.014 9.018 0.5662 -0.2509 -0.7682 26204TIP3 OH240120 1.699 6.426 3.948 -0.1702 0.0504 -0.1388 26204TIP3 H140121 1.762 6.370 3.993 1.0939 0.8530 -0.8595 26204TIP3 H240122 1.747 6.463 3.875 -1.4576 0.7847 -0.6461 26205TIP3 OH240123 2.239 4.675 8.539 -0.0556 0.1086 0.3692 26205TIP3 H140124 2.238 4.637 8.451 1.1472 0.1623 0.3247 26205TIP3 H240125 2.149 4.662 8.571 -0.1880 -1.0189 -0.3875 26206TIP3 OH240126 6.498 4.396 0.538 0.2173 0.0451 -0.1958 26206TIP3 H140127 6.484 4.397 0.444 -0.7128 1.9129 -0.0812 26206TIP3 H240128 6.415 4.425 0.576 0.8333 0.1527 1.1541 26207TIP3 OH240129 7.020 10.359 2.876 0.0400 -0.0006 0.1055 26207TIP3 H140130 7.090 10.371 2.812 2.2176 -0.5127 2.2441 26207TIP3 H240131 7.052 10.401 2.955 -2.1822 -0.1397 1.1635 26208TIP3 OH240132 7.871 6.578 0.360 0.1556 0.2666 0.0105 26208TIP3 H140133 7.903 6.564 0.450 0.5404 -0.0925 -0.1769 26208TIP3 H240134 7.923 6.517 0.307 0.0665 0.6157 -0.4824 26209TIP3 OH240135 4.847 7.817 10.077 -0.5311 0.0640 -0.1248 26209TIP3 H140136 4.799 7.735 10.091 0.1156 -0.1652 0.8406 26209TIP3 H240137 4.923 7.810 10.135 0.4725 0.5807 -1.3505 26210TIP3 OH240138 9.028 3.425 2.647 0.3211 0.2102 -0.6529 26210TIP3 H140139 9.044 3.509 2.606 -0.0751 -0.6620 -2.7083 26210TIP3 H240140 8.974 3.377 2.584 2.0944 -2.2687 -0.4465 26211TIP3 OH240141 3.669 6.133 7.573 0.0131 -0.1774 -0.8369 26211TIP3 H140142 3.736 6.200 7.585 2.0159 -2.1087 -0.5731 26211TIP3 H240143 3.604 6.152 7.641 -0.4064 2.4720 -1.8885 26212TIP3 OH240144 4.037 7.181 9.478 -0.0490 -0.2858 0.2143 26212TIP3 H140145 4.023 7.249 9.545 1.3287 -0.2842 0.5187 26212TIP3 H240146 3.962 7.191 9.419 -2.3199 -1.4522 2.7002 26213TIP3 OH240147 4.972 11.171 0.910 0.4100 0.5792 0.3650 26213TIP3 H140148 4.989 11.118 0.989 0.8612 -0.0582 -0.1438 26213TIP3 H240149 4.996 11.260 0.935 1.6332 0.1944 0.6120 26214TIP3 OH240150 8.457 3.241 10.032 -0.3032 0.2404 -0.3223 26214TIP3 H140151 8.368 3.271 10.011 0.2032 1.1369 -1.2650 26214TIP3 H240152 8.514 3.297 9.979 0.8560 0.0873 0.7285 26215TIP3 OH240153 2.681 9.825 10.062 0.0782 -0.6771 -0.3798 26215TIP3 H140154 2.705 9.891 10.127 0.3190 0.0561 -1.1914 26215TIP3 H240155 2.602 9.784 10.098 -0.7830 0.8649 -0.3807 26216TIP3 OH240156 11.423 7.594 7.319 -0.1236 0.2493 0.7226 26216TIP3 H140157 11.384 7.511 7.293 -0.5336 0.4059 0.8292 26216TIP3 H240158 11.468 7.576 7.401 1.2917 -0.2851 -0.1233 26217TIP3 OH240159 1.246 5.302 1.425 -0.4387 0.2307 -0.0516 26217TIP3 H140160 1.258 5.332 1.334 -1.9261 -1.4456 -0.8663 26217TIP3 H240161 1.195 5.372 1.466 -0.1783 0.7838 -0.6363 26218TIP3 OH240162 5.785 1.954 10.327 0.5463 -0.0826 -0.2522 26218TIP3 H140163 5.841 2.002 10.388 -0.1810 -1.9083 1.9837 26218TIP3 H240164 5.697 1.985 10.345 0.5290 1.2311 -2.2729 26219TIP3 OH240165 8.138 7.391 9.205 -0.3059 0.1168 -0.2086 26219TIP3 H140166 8.159 7.398 9.298 -0.2466 -2.0781 0.0033 26219TIP3 H240167 8.042 7.393 9.201 -0.3010 1.9571 -0.3263 26220TIP3 OH240168 0.549 1.044 2.872 -0.6392 0.1524 0.0964 26220TIP3 H140169 0.631 1.037 2.823 -1.0638 -1.3568 -0.4325 26220TIP3 H240170 0.568 1.003 2.957 -0.3620 1.3624 0.6387 26221TIP3 OH240171 8.002 3.383 0.562 -0.9243 -0.6427 -0.4510 26221TIP3 H140172 7.923 3.378 0.615 2.5102 -1.6768 5.4282 26221TIP3 H240173 8.044 3.465 0.589 1.0996 -1.2515 -1.5269 26222TIP3 OH240174 9.958 3.035 10.593 0.0743 -0.4324 0.1057 26222TIP3 H140175 9.908 2.985 10.529 0.1010 1.7452 -1.7173 26222TIP3 H240176 9.898 3.103 10.623 0.2447 -1.0778 2.0303 26223TIP3 OH240177 4.865 1.546 8.569 0.0083 -0.1224 -0.3421 26223TIP3 H140178 4.832 1.634 8.587 1.0269 0.3200 -0.5414 26223TIP3 H240179 4.835 1.494 8.643 -0.0415 0.5478 0.1224 26224TIP3 OH240180 11.519 1.869 9.295 0.5304 -0.5051 -0.3676 26224TIP3 H140181 11.428 1.862 9.264 0.2408 0.4060 0.2145 26224TIP3 H240182 11.524 1.958 9.332 0.7839 -1.5439 2.3134 26225TIP3 OH240183 2.620 3.721 1.185 0.1542 0.5061 -0.1715 26225TIP3 H140184 2.709 3.688 1.177 0.3898 1.1264 -0.1290 26225TIP3 H240185 2.569 3.644 1.212 0.5392 -0.0248 -0.9060 26226TIP3 OH240186 8.934 4.276 3.463 -0.5412 0.1048 -0.2053 26226TIP3 H140187 8.931 4.191 3.507 -3.8689 -0.1095 -0.5903 26226TIP3 H240188 8.968 4.256 3.375 1.5279 -0.2491 0.6076 26227TIP3 OH240189 5.537 7.752 9.073 0.0188 -0.4082 0.1008 26227TIP3 H140190 5.569 7.704 9.149 0.2307 -0.7279 -0.1855 26227TIP3 H240191 5.584 7.836 9.076 2.3836 -1.5464 -1.3187 26228TIP3 OH240192 5.413 8.458 0.302 -0.4125 -0.0969 0.3233 26228TIP3 H140193 5.489 8.496 0.258 -1.5583 0.7215 -1.0874 26228TIP3 H240194 5.418 8.364 0.281 1.5378 -0.5359 2.4184 26229TIP3 OH240195 1.637 6.004 9.515 0.0501 -0.2581 0.1605 26229TIP3 H140196 1.560 6.000 9.571 0.1356 -0.3063 0.2740 26229TIP3 H240197 1.616 5.948 9.440 -0.5481 0.7577 -0.4521 26230TIP3 OH240198 11.258 2.182 8.496 -0.1308 -0.5333 0.3115 26230TIP3 H140199 11.300 2.214 8.575 -0.5340 -0.1028 0.3587 26230TIP3 H240200 11.228 2.094 8.518 0.3536 -0.6698 0.4167 26231TIP3 OH240201 2.543 9.000 8.691 0.5514 0.3143 -0.7341 26231TIP3 H140202 2.594 9.073 8.725 1.3335 -0.4317 -0.2648 26231TIP3 H240203 2.452 9.027 8.704 0.8212 0.6685 0.6512 26232TIP3 OH240204 11.679 6.574 0.590 -0.3298 -1.0168 0.2145 26232TIP3 H140205 11.613 6.637 0.617 -0.5867 -0.3905 -1.6996 26232TIP3 H240206 11.631 6.491 0.582 -0.6605 -0.7900 -0.1745 26233TIP3 OH240207 7.255 3.819 0.706 -0.6881 0.0917 -0.5974 26233TIP3 H140208 7.328 3.821 0.767 -0.1897 2.3912 -1.1918 26233TIP3 H240209 7.246 3.909 0.675 -2.1157 -0.6254 -2.5059 26234TIP3 OH240210 1.158 0.665 3.077 0.4534 0.1715 -0.5897 26234TIP3 H140211 1.148 0.758 3.059 -0.6417 0.3079 0.5872 26234TIP3 H240212 1.220 0.662 3.151 0.6832 -0.0525 -0.7891 26235TIP3 OH240213 1.880 2.823 11.043 -0.3220 0.2357 -0.7124 26235TIP3 H140214 1.811 2.801 0.037 0.0413 1.0885 0.0146 26235TIP3 H240215 1.960 2.789 0.016 -0.2811 -0.6925 -1.5189 26236TIP3 OH240216 0.198 7.990 0.715 -0.3557 0.2386 -0.7818 26236TIP3 H140217 0.209 8.082 0.693 0.8718 0.3219 0.0625 26236TIP3 H240218 0.103 7.976 0.717 -0.5624 1.6433 -0.2583 26237TIP3 OH240219 1.035 10.867 1.448 -0.3400 -0.3899 -0.7022 26237TIP3 H140220 1.013 10.908 1.532 1.4011 -0.2982 -0.2660 26237TIP3 H240221 0.970 10.903 1.387 -0.5379 0.9240 0.2318 26238TIP3 OH240222 1.150 11.595 0.682 -0.4535 0.3964 -0.0024 26238TIP3 H140223 1.155 11.670 0.622 -1.8621 0.5825 0.0835 26238TIP3 H240224 1.175 11.520 0.628 2.2056 1.0341 0.2210 26239TIP3 OH240225 1.181 11.653 10.092 -0.5212 0.0806 -0.1689 26239TIP3 H140226 1.203 11.642 10.185 -2.2337 -0.9535 0.1611 26239TIP3 H240227 1.092 11.687 10.093 -0.6103 -0.0843 -1.4492 26240TIP3 OH240228 9.959 2.975 3.077 0.3394 0.3702 0.6484 26240TIP3 H140229 10.006 2.893 3.063 -1.7003 -0.7949 0.2321 26240TIP3 H240230 10.007 3.019 3.147 -0.1063 -2.5376 2.9968 26241TIP3 OH240231 1.025 3.307 9.026 0.0409 -0.2592 0.2625 26241TIP3 H140232 0.987 3.224 9.056 -1.4730 1.0157 2.1455 26241TIP3 H240233 1.119 3.297 9.040 0.4185 -2.9081 -2.9350 26242TIP3 OH240234 2.709 9.946 3.056 0.0710 -0.3181 1.0348 26242TIP3 H140235 2.619 9.964 3.082 -0.3231 1.1222 -1.0263 26242TIP3 H240236 2.722 9.853 3.073 -1.8704 -0.5816 1.2335 26243TIP3 OH240237 4.065 1.938 9.223 0.0026 -0.1074 -0.0528 26243TIP3 H140238 3.989 1.955 9.279 -0.8976 -0.7490 -1.0408 26243TIP3 H240239 4.074 2.017 9.170 1.3380 0.8298 1.4631 26244TIP3 OH240240 4.811 1.906 0.970 0.1522 -0.5841 -0.1866 26244TIP3 H140241 4.737 1.906 1.031 0.8703 -1.4290 0.7129 26244TIP3 H240242 4.773 1.935 0.887 -1.0037 -0.1529 0.4672 26245TIP3 OH240243 11.221 3.655 0.182 0.2502 -0.2439 0.3003 26245TIP3 H140244 11.135 3.656 0.140 1.2476 0.1765 -1.8776 26245TIP3 H240245 11.261 3.738 0.156 1.4607 -0.6001 0.9493 26246TIP3 OH240246 9.091 4.156 10.275 0.1244 -0.5382 0.3646 26246TIP3 H140247 9.111 4.189 10.188 -1.4641 -0.5009 -0.0252 26246TIP3 H240248 9.176 4.132 10.313 0.8408 -0.4774 -1.1501 26247TIP3 OH240249 4.602 5.885 1.520 0.0893 0.5833 -0.4566 26247TIP3 H140250 4.687 5.842 1.527 -0.5762 -0.8777 -0.9127 26247TIP3 H240251 4.538 5.813 1.519 -1.1408 1.6287 -0.3591 26248TIP3 OH240252 3.311 2.587 10.469 -0.1107 0.2588 -0.1614 26248TIP3 H140253 3.219 2.598 10.496 -0.5054 1.7115 -1.9359 26248TIP3 H240254 3.330 2.495 10.490 -1.8114 0.0323 0.6649 26249TIP3 OH240255 10.364 3.902 0.336 0.8394 -0.4585 -0.6515 26249TIP3 H140256 10.442 3.931 0.288 0.9502 0.5622 0.1125 26249TIP3 H240257 10.391 3.821 0.379 1.8898 0.4979 0.5716 26250TIP3 OH240258 4.867 6.634 1.821 0.6330 -1.1167 -0.3101 26250TIP3 H140259 4.825 6.715 1.850 -0.1950 -1.8355 0.5802 26250TIP3 H240260 4.926 6.661 1.750 -0.0208 0.1777 -0.3874 26251TIP3 OH240261 0.165 6.372 9.412 0.4723 -0.5155 -0.0100 26251TIP3 H140262 0.110 6.412 9.345 -1.3076 -1.3993 0.8539 26251TIP3 H240263 0.141 6.416 9.493 -0.2063 -2.0202 0.6549 26252TIP3 OH240264 0.893 2.962 8.291 0.4831 -0.4056 0.8291 26252TIP3 H140265 0.890 2.867 8.287 -0.3539 -0.4044 1.1792 26252TIP3 H240266 0.817 2.991 8.240 0.9180 0.0913 0.4383 26253TIP3 OH240267 3.298 1.808 8.063 -0.1154 -0.3525 -0.0742 26253TIP3 H140268 3.288 1.820 8.157 -1.3799 -0.3819 -0.1952 26253TIP3 H240269 3.209 1.797 8.030 -0.0667 2.8195 -1.6994 26254TIP3 OH240270 2.627 3.210 10.565 -0.0991 0.0557 -0.1616 26254TIP3 H140271 2.570 3.284 10.585 0.5851 0.0217 2.2345 26254TIP3 H240272 2.588 3.169 10.488 -1.7883 1.5506 -0.1492 26255TIP3 OH240273 5.713 6.236 1.953 -0.5661 -0.4704 0.0794 26255TIP3 H140274 5.720 6.328 1.928 0.2965 -1.1461 -2.4604 26255TIP3 H240275 5.803 6.204 1.952 -1.0556 -2.0747 -2.4488 26256TIP3 OH240276 3.606 8.507 10.169 -0.3904 0.6234 -0.2046 26256TIP3 H140277 3.553 8.429 10.155 -2.1268 2.2348 -3.8161 26256TIP3 H240278 3.556 8.559 10.232 -1.6074 0.7935 -1.2790 26257TIP3 OH240279 10.128 4.242 8.386 0.3872 0.4101 0.2733 26257TIP3 H140280 10.203 4.186 8.367 1.5938 1.4751 1.6535 26257TIP3 H240281 10.055 4.200 8.341 1.5454 -1.3687 -0.0559 26258TIP3 OH240282 7.760 0.737 3.163 -0.1109 0.0708 0.3159 26258TIP3 H140283 7.665 0.726 3.161 -0.7185 3.9925 -0.7313 26258TIP3 H240284 7.790 0.702 3.080 -0.5945 -1.2368 0.6679 26259TIP3 OH240285 5.597 10.894 8.850 0.0598 -0.0669 0.3598 26259TIP3 H140286 5.690 10.918 8.847 0.2445 -0.4903 1.7453 26259TIP3 H240287 5.550 10.977 8.852 0.3590 0.1563 -1.0530 26260TIP3 OH240288 5.406 7.101 2.518 -0.2433 -0.0761 -0.7119 26260TIP3 H140289 5.374 7.026 2.569 -0.2623 -0.0076 -0.6224 26260TIP3 H240290 5.326 7.150 2.495 -0.1038 1.0840 1.0424 26261TIP3 OH240291 1.416 0.207 3.386 0.4678 -0.1828 -0.2352 26261TIP3 H140292 1.445 0.216 3.477 1.5626 -1.0421 -0.4773 26261TIP3 H240293 1.472 0.267 3.336 1.2554 -1.1788 -0.5857 26262TIP3 OH240294 0.188 5.371 8.694 0.1253 0.1749 0.0130 26262TIP3 H140295 0.129 5.330 8.757 0.4731 1.2770 1.0899 26262TIP3 H240296 0.265 5.396 8.745 1.3184 -0.7143 -1.2427 26263TIP3 OH240297 10.817 0.222 9.248 -0.5608 0.2624 0.0245 26263TIP3 H140298 10.890 0.160 9.238 -2.2684 -2.0040 0.7912 26263TIP3 H240299 10.794 0.247 9.159 1.2124 1.1408 -0.2254 26264TIP3 OH240300 5.764 2.560 3.979 0.0317 -0.0738 0.0211 26264TIP3 H140301 5.811 2.635 4.016 -0.2102 0.1719 -0.1679 26264TIP3 H240302 5.765 2.575 3.885 0.4750 -0.5996 -0.0609 26265TIP3 OH240303 7.040 8.054 10.214 -0.2240 -0.0152 0.5184 26265TIP3 H140304 7.053 8.092 10.127 -2.1557 0.1203 0.2508 26265TIP3 H240305 7.113 7.992 10.223 0.8484 1.0324 -0.5686 26266TIP3 OH240306 2.093 0.629 3.287 0.4823 0.3386 0.0868 26266TIP3 H140307 2.130 0.541 3.290 -0.1766 0.0075 -0.9286 26266TIP3 H240308 2.064 0.647 3.376 2.5851 0.4097 0.8061 26267TIP3 OH240309 4.933 8.038 10.254 -0.2953 0.2175 0.3293 26267TIP3 H140310 5.012 8.026 10.306 0.1803 2.4803 0.2519 26267TIP3 H240311 4.875 7.967 10.281 0.9767 -0.2695 1.9336 26268TIP3 OH240312 8.125 8.555 2.350 -0.1363 0.4217 0.2365 26268TIP3 H140313 8.030 8.551 2.343 -0.0061 -2.5890 -1.4818 26268TIP3 H240314 8.147 8.489 2.415 0.8070 0.0789 -0.4070 26269TIP3 OH240315 11.761 7.055 7.205 0.1022 -0.3270 -0.5048 26269TIP3 H140316 11.734 6.984 7.264 -1.3793 -0.8908 -1.7635 26269TIP3 H240317 11.821 7.013 7.143 -1.5845 -0.8320 -1.8976 26270TIP3 OH240318 10.872 4.623 8.960 0.1983 0.2607 -0.9265 26270TIP3 H140319 10.831 4.551 8.913 -0.0419 -0.4510 0.3262 26270TIP3 H240320 10.805 4.653 9.021 0.5727 1.0267 -0.8862 26271TIP3 OH240321 4.220 8.278 3.136 -0.0532 0.2302 0.1796 26271TIP3 H140322 4.168 8.251 3.212 -0.0382 -0.0047 0.1059 26271TIP3 H240323 4.215 8.204 3.076 -2.2139 1.3496 -1.1704 26272TIP3 OH240324 3.606 9.743 3.930 0.0533 0.3084 -0.9392 26272TIP3 H140325 3.522 9.708 3.961 0.5854 0.2149 0.4889 26272TIP3 H240326 3.584 9.792 3.851 -1.6434 1.6182 0.2531 26273TIP3 OH240327 5.459 8.634 10.527 -0.1402 0.3285 0.0012 26273TIP3 H140328 5.394 8.616 10.460 2.8066 0.1323 -3.0891 26273TIP3 H240329 5.519 8.560 10.523 -0.2948 -0.1800 3.6594 26274TIP3 OH240330 1.516 10.261 9.691 0.6247 0.0765 0.2923 26274TIP3 H140331 1.544 10.346 9.659 1.0243 -0.0463 0.3106 26274TIP3 H240332 1.437 10.241 9.641 0.6729 0.3404 0.1111 26275TIP3 OH240333 4.232 8.438 9.717 -0.1707 -0.0536 0.3650 26275TIP3 H140334 4.315 8.471 9.682 0.0466 -2.0916 -1.2165 26275TIP3 H240335 4.251 8.348 9.742 -1.4460 0.0459 1.8361 26276TIP3 OH240336 4.111 7.182 11.047 0.1024 -0.7134 0.0202 26276TIP3 H140337 4.198 7.171 0.018 0.4496 -2.3830 -1.0789 26276TIP3 H240338 4.116 7.266 11.001 0.4490 0.1481 1.5623 26277TIP3 OH240339 4.156 0.698 2.596 0.7365 0.2932 0.3089 26277TIP3 H140340 4.126 0.661 2.679 2.6965 -0.1512 0.8714 26277TIP3 H240341 4.121 0.787 2.594 0.2344 0.1273 1.3555 26278TIP3 OH240342 9.555 1.201 2.806 0.0595 0.1097 0.0378 26278TIP3 H140343 9.490 1.197 2.876 -0.9258 1.8847 -0.6854 26278TIP3 H240344 9.507 1.175 2.727 0.8580 -0.7812 -0.1760 26279TIP3 OH240345 7.859 2.930 1.961 0.7965 -0.3466 0.3948 26279TIP3 H140346 7.933 2.945 2.020 1.2370 0.6705 -0.3944 26279TIP3 H240347 7.878 2.984 1.884 -0.2827 -0.8411 -0.2390 26280TIP3 OH240348 4.205 6.476 9.176 0.4662 0.0747 -1.3999 26280TIP3 H140349 4.155 6.552 9.207 -1.7428 -2.2012 1.1131 26280TIP3 H240350 4.161 6.449 9.095 -0.4325 -0.0509 -0.8804 26281TIP3 OH240351 12.101 9.384 0.836 -0.4234 -0.0511 0.2700 26281TIP3 H140352 12.030 9.329 0.868 -1.2421 0.0237 -1.3059 26281TIP3 H240353 12.116 9.354 0.746 1.2828 0.1986 0.4398 26282TIP3 OH240354 5.326 8.343 10.541 -0.2855 -0.2042 0.0082 26282TIP3 H140355 5.289 8.265 10.502 0.4338 -0.0866 -0.9535 26282TIP3 H240356 5.263 8.413 10.521 -1.6764 -0.7652 2.1554 26283TIP3 OH240357 0.076 6.004 4.059 0.7028 -0.5428 0.4265 26283TIP3 H140358 0.082 5.931 3.997 0.1391 -0.5326 0.3601 26283TIP3 H240359 0.013 5.975 4.125 1.7735 -0.8210 1.3644 26284TIP3 OH240360 6.388 1.756 8.306 -0.2255 0.2947 -0.1789 26284TIP3 H140361 6.376 1.739 8.212 0.0282 0.1738 -0.1907 26284TIP3 H240362 6.299 1.767 8.340 -0.2739 2.1057 -0.7576 26285TIP3 OH240363 3.316 6.175 9.231 -0.1709 -0.1071 -0.1227 26285TIP3 H140364 3.239 6.217 9.269 0.5633 0.6681 0.5750 26285TIP3 H240365 3.312 6.085 9.261 -0.9984 -0.1720 -0.4107 26286TIP3 OH240366 6.007 9.479 7.746 0.2203 0.0626 0.1458 26286TIP3 H140367 6.017 9.554 7.688 1.0802 -0.9346 -1.0811 26286TIP3 H240368 6.063 9.411 7.707 -0.2866 -1.1202 1.3651 26287TIP3 OH240369 10.050 5.452 10.147 0.1462 0.3231 -0.3889 26287TIP3 H140370 9.990 5.383 10.121 -0.3432 0.1382 1.1412 26287TIP3 H240371 10.081 5.490 10.064 -0.2212 -1.1517 -1.2270 26288TIP3 OH240372 6.520 4.686 1.461 0.2612 0.0398 0.1265 26288TIP3 H140373 6.539 4.704 1.553 2.2858 -0.2516 -0.1911 26288TIP3 H240374 6.502 4.592 1.458 3.6460 -0.7484 -0.1696 26289TIP3 OH240375 1.975 8.467 10.127 0.0373 0.4374 -0.0646 26289TIP3 H140376 2.060 8.433 10.098 0.8591 0.5823 2.0407 26289TIP3 H240377 1.920 8.389 10.137 0.0804 0.2925 -0.8441 26290TIP3 OH240378 5.064 2.222 1.583 -0.0363 0.1883 0.0331 26290TIP3 H140379 5.094 2.202 1.494 -1.5690 0.8432 -0.6816 26290TIP3 H240380 5.005 2.297 1.571 1.1851 1.5429 1.8614 26291TIP3 OH240381 0.336 1.985 2.748 0.0825 0.2938 0.1784 26291TIP3 H140382 0.379 2.069 2.763 0.9522 -0.2336 0.7804 26291TIP3 H240383 0.252 1.992 2.792 -0.4217 1.2991 -0.8882 26292TIP3 OH240384 7.302 11.988 8.905 0.5145 0.1739 -0.3334 26292TIP3 H140385 7.334 11.910 8.860 -0.9204 -0.4612 -0.2985 26292TIP3 H240386 7.219 11.961 8.944 1.8766 0.5090 3.1788 26293TIP3 OH240387 8.474 1.538 8.833 0.6746 0.3232 -0.1122 26293TIP3 H140388 8.386 1.546 8.795 0.2026 -2.1136 0.2626 26293TIP3 H240389 8.491 1.623 8.872 -3.0330 0.0219 2.7862 26294TIP3 OH240390 0.171 9.235 10.298 -0.2041 -0.4059 -0.1754 26294TIP3 H140391 0.256 9.191 10.297 0.2436 0.3972 0.7243 26294TIP3 H240392 0.142 9.233 10.207 0.3001 -1.5949 -0.3270 26295TIP3 OH240393 6.098 5.094 10.523 0.1202 0.3378 0.3145 26295TIP3 H140394 6.175 5.111 10.469 -0.3228 0.6807 -0.2159 26295TIP3 H240395 6.025 5.134 10.475 -0.5768 -1.0033 0.2124 26296TIP3 OH240396 11.703 12.098 1.115 0.0549 0.5293 0.1828 26296TIP3 H140397 11.696 12.144 1.199 1.2202 0.8380 0.1212 26296TIP3 H240398 11.781 12.044 1.124 -0.6261 -0.5506 -0.1876 26297TIP3 OH240399 8.690 8.981 0.977 -0.2137 0.1684 0.1554 26297TIP3 H140400 8.670 8.897 1.018 1.3270 -0.6305 -0.6594 26297TIP3 H240401 8.722 9.035 1.049 0.0551 -0.3828 0.4558 26298TIP3 OH240402 1.049 0.950 0.054 -0.9148 0.4011 0.1112 26298TIP3 H140403 1.077 0.864 0.023 -2.0918 -0.0620 0.2662 26298TIP3 H240404 1.111 0.973 0.123 -0.1926 -0.0070 -0.3866 26299TIP3 OH240405 7.565 4.455 7.442 0.5884 0.8003 0.2108 26299TIP3 H140406 7.611 4.389 7.390 1.0384 -0.8865 2.5948 26299TIP3 H240407 7.473 4.429 7.437 0.4711 1.3194 -0.6028 26300TIP3 OH240408 11.490 9.350 3.646 0.0843 -0.3953 0.2644 26300TIP3 H140409 11.440 9.365 3.565 1.2886 1.5198 -0.1826 26300TIP3 H240410 11.461 9.420 3.704 2.3490 0.9151 -0.0889 26301TIP3 OH240411 2.286 8.002 10.427 -0.2710 0.2137 0.1911 26301TIP3 H140412 2.274 7.970 10.517 -0.8934 0.9334 0.3730 26301TIP3 H240413 2.198 8.001 10.389 0.1989 -1.6266 -0.9720 26302TIP3 OH240414 3.213 7.838 9.779 0.2953 0.0898 0.6600 26302TIP3 H140415 3.191 7.907 9.716 1.0923 2.5045 2.8132 26302TIP3 H240416 3.130 7.793 9.796 -0.5348 1.3391 0.0753 26303TIP3 OH240417 2.915 9.987 2.248 0.2577 -0.1627 0.1075 26303TIP3 H140418 2.838 10.037 2.220 0.5412 0.7808 0.9323 26303TIP3 H240419 2.978 10.054 2.275 1.6704 -0.8971 -1.2552 26304TIP3 OH240420 4.199 7.077 2.059 -0.2207 0.0068 -0.0285 26304TIP3 H140421 4.200 7.082 1.963 0.6333 0.0141 -0.0258 26304TIP3 H240422 4.149 7.155 2.086 -1.7123 -0.7472 -0.4900 26305TIP3 OH240423 9.724 2.759 10.695 0.4047 -0.0230 0.6040 26305TIP3 H140424 9.674 2.836 10.720 -0.5355 -0.5291 0.3582 26305TIP3 H240425 9.658 2.697 10.664 1.2176 -0.6194 0.0179 26306TIP3 OH240426 5.504 7.047 2.833 -0.5378 0.3965 -0.0771 26306TIP3 H140427 5.511 7.060 2.927 1.9660 1.0847 -0.2828 26306TIP3 H240428 5.532 7.130 2.795 0.7237 -0.5705 -1.3989 26307TIP3 OH240429 6.329 8.835 8.714 0.9226 -0.4296 -0.4980 26307TIP3 H140430 6.403 8.822 8.655 0.4666 -2.2664 -0.7267 26307TIP3 H240431 6.257 8.786 8.673 -0.7111 2.0106 -0.7411 26308TIP3 OH240432 4.299 1.376 2.513 -0.5683 -0.2728 -0.1740 26308TIP3 H140433 4.334 1.419 2.590 0.6177 1.0373 -1.3772 26308TIP3 H240434 4.373 1.324 2.479 -0.2920 1.0150 -1.6847 26309TIP3 OH240435 5.482 4.393 11.037 -0.0641 -0.9898 0.0254 26309TIP3 H140436 5.569 4.365 11.011 0.6246 0.4029 0.7283 26309TIP3 H240437 5.489 4.488 11.046 -2.5184 -0.3238 -3.2392 26310TIP3 OH240438 0.996 11.765 3.977 0.2397 -0.2872 0.8285 26310TIP3 H140439 1.049 11.701 4.023 1.4719 0.7940 0.9613 26310TIP3 H240440 1.047 11.846 3.980 -0.3682 0.2205 -1.0380 26311TIP3 OH240441 7.230 8.608 10.675 0.6004 -0.2251 -0.0636 26311TIP3 H140442 7.225 8.672 10.746 1.2520 -1.2634 0.9480 26311TIP3 H240443 7.320 8.574 10.679 0.4152 -0.8568 -0.8968 26312TIP3 OH240444 12.139 3.943 10.525 -0.2004 0.0673 0.2072 26312TIP3 H140445 0.009 3.859 10.552 0.2827 0.2749 0.1773 26312TIP3 H240446 12.134 3.995 10.605 -0.2871 0.0936 0.1852 26313TIP3 OH240447 10.880 2.414 3.300 -0.4252 0.0280 0.2338 26313TIP3 H140448 10.900 2.504 3.278 0.6877 -0.8523 -2.7663 26313TIP3 H240449 10.939 2.394 3.374 0.6638 1.2016 -0.2773 26314TIP3 OH240450 2.022 2.202 9.865 -0.1994 -0.0601 0.1943 26314TIP3 H140451 1.931 2.210 9.834 0.9080 1.9968 -3.0179 26314TIP3 H240452 2.046 2.111 9.845 -0.3443 0.4950 -3.1040 26315TIP3 OH240453 6.386 8.398 2.404 0.3547 -0.0752 -0.5382 26315TIP3 H140454 6.416 8.332 2.467 0.8823 -0.3104 -1.0333 26315TIP3 H240455 6.332 8.349 2.342 1.2416 -0.1645 -1.2558 26316TIP3 OH240456 1.895 3.849 0.344 -0.1290 0.0435 0.1536 26316TIP3 H140457 1.926 3.898 0.420 2.0799 1.6317 -1.6335 26316TIP3 H240458 1.964 3.860 0.278 -2.8702 0.7485 -2.9072 26317TIP3 OH240459 4.150 12.072 10.755 -0.5537 0.4849 0.2612 26317TIP3 H140460 4.100 11.990 10.754 -0.4497 0.4035 -1.2573 26317TIP3 H240461 4.084 12.141 10.745 -0.4867 0.4393 -0.6235 26318TIP3 OH240462 0.050 10.869 0.398 -0.2085 -0.0103 -0.9043 26318TIP3 H140463 12.162 10.792 0.394 -1.9888 1.2690 -2.1845 26318TIP3 H240464 0.061 10.895 0.306 -2.8978 3.3934 -0.4617 26319TIP3 OH240465 3.337 6.501 10.170 -0.2949 -0.1410 -0.2254 26319TIP3 H140466 3.268 6.435 10.163 1.6994 -2.2458 -1.1689 26319TIP3 H240467 3.418 6.451 10.174 1.2808 2.2582 -0.1441 26320TIP3 OH240468 2.904 12.130 2.992 0.4410 0.6064 0.2997 26320TIP3 H140469 2.954 12.063 2.947 0.6027 1.7139 -1.2555 26320TIP3 H240470 2.959 12.156 3.066 2.4670 2.0967 -1.5924 26321TIP3 OH240471 4.100 2.730 10.380 0.9041 -0.3189 -0.2133 26321TIP3 H140472 4.171 2.792 10.400 2.1925 -1.7325 -0.2416 26321TIP3 H240473 4.140 2.644 10.390 -0.6070 -1.1552 -1.0510 26322TIP3 OH240474 3.278 7.627 10.782 -0.6439 0.6395 -0.1034 26322TIP3 H140475 3.275 7.599 10.874 1.0618 -0.4568 -0.3288 26322TIP3 H240476 3.211 7.574 10.739 -0.6230 0.2710 0.3081 26323TIP3 OH240477 5.047 1.043 2.811 -0.0455 0.0220 -0.3221 26323TIP3 H140478 4.984 1.038 2.739 -0.9480 -0.1702 0.4478 26323TIP3 H240479 5.066 0.952 2.833 0.9071 0.0807 -0.8800 26324TIP3 OH240480 11.488 2.035 3.726 -0.5323 0.5574 -0.6662 26324TIP3 H140481 11.421 1.968 3.711 0.1000 0.0102 -1.0906 26324TIP3 H240482 11.507 2.030 3.820 -1.3255 0.9597 -0.4716 26325TIP3 OH240483 0.236 4.014 1.075 -0.3587 0.9311 -0.1570 26325TIP3 H140484 0.323 3.998 1.038 0.9922 1.8585 2.3783 26325TIP3 H240485 0.178 3.956 1.026 2.0962 -1.6916 -0.2200 26326TIP3 OH240486 7.687 11.725 2.033 0.5279 -0.2444 0.4309 26326TIP3 H140487 7.766 11.747 1.984 0.6357 0.7147 0.9965 26326TIP3 H240488 7.718 11.674 2.108 0.1595 -3.6273 -1.5301 26327TIP3 OH240489 6.486 1.175 8.941 -0.1676 0.0249 0.2939 26327TIP3 H140490 6.398 1.211 8.932 0.2092 1.0662 0.6170 26327TIP3 H240491 6.508 1.190 9.033 -0.2589 -1.6868 0.6291 26328TIP3 OH240492 7.011 0.162 3.289 -0.4725 0.4273 0.0006 26328TIP3 H140493 7.090 0.173 3.342 -0.9895 0.7916 0.7074 26328TIP3 H240494 6.998 0.247 3.246 -0.9080 0.6171 0.4946 26329TIP3 OH240495 11.288 9.531 2.013 -0.0626 -0.2674 0.1772 26329TIP3 H140496 11.235 9.472 1.961 -0.1380 0.1610 -0.2396 26329TIP3 H240497 11.236 9.546 2.093 0.2606 -1.2801 0.5843 26330TIP3 OH240498 4.782 10.171 7.164 -0.2722 -0.4319 0.0926 26330TIP3 H140499 4.769 10.189 7.071 -1.3548 -1.8845 -0.0819 26330TIP3 H240500 4.876 10.178 7.178 -0.1417 0.1706 -1.0268 26331TIP3 OH240501 9.825 1.585 0.961 -0.2120 -0.0820 -0.0330 26331TIP3 H140502 9.759 1.648 0.990 0.0916 0.0540 0.3564 26331TIP3 H240503 9.864 1.625 0.884 -0.5903 -0.1672 -0.2725 26332TIP3 OH240504 11.055 7.231 1.261 0.2950 -0.1022 0.1543 26332TIP3 H140505 11.072 7.154 1.207 -0.8908 1.3205 -2.3944 26332TIP3 H240506 10.972 7.212 1.305 0.1718 -0.4084 -0.2093 26333TIP3 OH240507 1.025 6.906 1.010 0.0091 0.2636 0.3849 26333TIP3 H140508 0.949 6.955 1.041 0.3417 1.8055 -1.1109 26333TIP3 H240509 0.992 6.817 0.995 -1.2136 0.6305 0.7983 26334TIP3 OH240510 8.582 3.200 2.574 0.1199 -0.3866 -0.3391 26334TIP3 H140511 8.632 3.123 2.546 1.5417 0.8984 -1.4987 26334TIP3 H240512 8.508 3.164 2.623 0.9126 -2.4661 -0.5739 26335TIP3 OH240513 5.966 3.015 0.818 -0.3816 -0.5681 0.0208 26335TIP3 H140514 6.026 3.080 0.853 -0.0106 -1.4114 1.0255 26335TIP3 H240515 6.004 2.931 0.844 -1.3495 -1.1551 -0.3907 26336TIP3 OH240516 1.203 8.633 10.612 1.2293 0.1196 -0.6543 26336TIP3 H140517 1.124 8.626 10.557 0.8572 -0.8088 -0.0429 26336TIP3 H240518 1.249 8.709 10.578 -0.2726 1.1070 -0.5929 26337TIP3 OH240519 3.431 7.477 0.248 0.2461 -0.1570 0.0445 26337TIP3 H140520 3.489 7.507 0.178 -0.5771 -1.8364 -1.4186 26337TIP3 H240521 3.489 7.461 0.323 1.3555 0.1621 -0.7303 26338TIP3 OH240522 9.125 10.434 2.309 0.2148 0.3331 0.3656 26338TIP3 H140523 9.187 10.505 2.327 -0.2428 0.6113 0.9037 26338TIP3 H240524 9.060 10.441 2.380 -1.2656 0.9853 -0.9776 26339TIP3 OH240525 5.046 11.009 1.931 0.5590 -0.6160 0.5538 26339TIP3 H140526 5.089 11.043 1.852 -3.5534 0.5679 -1.4838 26339TIP3 H240527 5.034 10.916 1.913 0.4483 -0.5324 0.1847 26340TIP3 OH240528 4.330 11.080 10.323 0.7479 -0.8324 0.6349 26340TIP3 H140529 4.287 11.042 10.247 -0.4976 -0.8908 1.3514 26340TIP3 H240530 4.400 11.018 10.345 1.5978 -0.4473 -0.8891 26341TIP3 OH240531 8.669 8.389 2.791 -0.1179 -0.4552 -0.6071 26341TIP3 H140532 8.690 8.473 2.751 -0.0937 0.4912 1.2912 26341TIP3 H240533 8.733 8.380 2.862 -0.4268 -1.8562 -0.4828 26342TIP3 OH240534 11.657 3.276 1.921 -0.3882 0.2646 0.3122 26342TIP3 H140535 11.634 3.240 2.006 0.1343 0.0531 0.3649 26342TIP3 H240536 11.744 3.242 1.903 0.4124 2.0416 0.6746 26343TIP3 OH240537 8.343 11.148 10.377 0.0811 -0.0962 -0.2782 26343TIP3 H140538 8.375 11.219 10.432 0.7644 -0.4420 -0.2207 26343TIP3 H240539 8.420 11.094 10.360 0.0709 0.3919 -2.1811 26344TIP3 OH240540 11.985 4.080 10.331 0.0880 -0.0340 0.5517 26344TIP3 H140541 12.025 4.027 10.400 -1.0762 -4.7515 -1.9171 26344TIP3 H240542 12.046 4.074 10.258 0.1547 2.7332 0.2957 26345TIP3 OH240543 7.089 5.268 3.096 0.6008 0.0011 -0.2961 26345TIP3 H140544 7.095 5.221 3.179 -0.5014 1.9220 0.9544 26345TIP3 H240545 7.177 5.301 3.080 1.1981 -1.7305 -0.7761 26346TIP3 OH240546 9.823 5.014 10.014 0.4206 -0.5451 -0.3412 26346TIP3 H140547 9.730 5.013 9.988 0.1731 1.2364 0.3291 26346TIP3 H240548 9.821 5.003 10.109 0.9179 -0.7239 -0.3498 26347TIP3 OH240549 5.003 1.017 9.758 0.7134 0.0161 -0.1420 26347TIP3 H140550 4.910 1.016 9.737 0.0922 -0.3465 2.4233 26347TIP3 H240551 5.017 0.941 9.813 2.6014 -0.0525 -0.6338 26348TIP3 OH240552 10.196 5.529 1.222 0.3122 -0.8367 -0.7486 26348TIP3 H140553 10.229 5.615 1.200 -2.8040 0.1898 -1.8851 26348TIP3 H240554 10.136 5.544 1.296 -1.0256 -1.8049 -1.5831 26349TIP3 OH240555 6.499 0.806 2.660 -0.3999 0.4576 0.0296 26349TIP3 H140556 6.534 0.726 2.620 2.2647 0.7511 1.5610 26349TIP3 H240557 6.407 0.785 2.679 -0.3911 -1.3992 -1.6248 26350TIP3 OH240558 1.240 3.052 9.735 -0.2558 0.0416 -0.4252 26350TIP3 H140559 1.283 3.077 9.817 1.3766 0.3282 -1.3341 26350TIP3 H240560 1.302 2.994 9.692 -1.0289 0.0024 -1.5322 26351TIP3 OH240561 9.065 5.945 2.685 0.0519 -0.4972 -0.0122 26351TIP3 H140562 9.046 5.851 2.689 0.4327 -0.6689 -1.7160 26351TIP3 H240563 9.141 5.951 2.627 -1.1437 1.0063 -1.5004 26352TIP3 OH240564 0.242 0.925 2.717 -0.3850 0.5951 0.5564 26352TIP3 H140565 0.295 0.997 2.682 -1.7183 1.6523 0.6071 26352TIP3 H240566 0.155 0.963 2.727 -1.1715 -1.0860 0.4505 26353TIP3 OH240567 11.806 5.613 0.268 -0.9909 0.3509 -0.3281 26353TIP3 H140568 11.837 5.700 0.240 2.5930 -1.1423 -1.5616 26353TIP3 H240569 11.861 5.590 0.342 0.0757 -1.9047 -1.7129 26354TIP3 OH240570 10.696 1.330 3.124 0.2510 0.2440 -0.0743 26354TIP3 H140571 10.760 1.364 3.062 -0.9254 0.7400 -1.0516 26354TIP3 H240572 10.695 1.236 3.108 0.0589 0.3509 -0.7138 26355TIP3 OH240573 3.595 11.361 3.554 0.3745 0.0086 -0.0428 26355TIP3 H140574 3.564 11.295 3.616 0.2974 -0.5270 -0.6386 26355TIP3 H240575 3.545 11.440 3.576 0.3562 -0.1665 0.5766 26356TIP3 OH240576 6.274 3.747 2.655 -0.0114 -0.2761 0.1107 26356TIP3 H140577 6.179 3.761 2.652 -0.1678 -1.4050 -0.6859 26356TIP3 H240578 6.308 3.829 2.691 -1.1552 0.7574 -1.0185 26357TIP3 OH240579 6.259 11.673 8.832 0.5069 -0.2540 -1.0186 26357TIP3 H140580 6.275 11.658 8.925 0.1350 -0.8964 -1.0603 26357TIP3 H240581 6.343 11.706 8.799 0.5256 0.3728 -0.3790 26358TIP3 OH240582 7.960 5.538 8.153 0.5265 0.2988 0.3642 26358TIP3 H140583 7.917 5.489 8.083 -1.9841 0.8014 1.4197 26358TIP3 H240584 8.037 5.577 8.112 0.5246 -1.4253 -1.4340 26359TIP3 OH240585 3.876 4.721 5.111 0.1086 -0.0317 0.2384 26359TIP3 H140586 3.876 4.765 5.195 -3.2520 1.0498 -0.1512 26359TIP3 H240587 3.811 4.651 5.121 0.3827 -0.5264 -1.1722 26360TIP3 OH240588 9.422 8.279 2.542 0.1586 -0.7227 -0.4922 26360TIP3 H140589 9.418 8.283 2.447 0.3579 -1.4890 -0.5392 26360TIP3 H240590 9.503 8.325 2.565 -0.2584 0.0946 -0.6399 26361TIP3 OH240591 5.409 5.565 10.026 -0.0463 -0.2728 -0.2916 26361TIP3 H140592 5.373 5.572 9.937 -0.3667 2.4711 -0.0132 26361TIP3 H240593 5.501 5.592 10.017 0.0037 -0.2826 0.1612 26362TIP3 OH240594 3.978 3.270 1.221 -1.4603 0.2910 0.3943 26362TIP3 H140595 3.972 3.366 1.218 -1.5345 0.3024 0.8262 26362TIP3 H240596 4.063 3.251 1.181 -1.9995 0.4535 -0.8592 26363TIP3 OH240597 10.463 8.248 2.463 0.4438 -0.2690 0.1717 26363TIP3 H140598 10.518 8.206 2.529 1.3801 1.2264 0.4105 26363TIP3 H240599 10.504 8.228 2.379 0.3442 -0.5982 0.2014 26364TIP3 OH240600 1.000 10.118 0.868 -0.2277 -0.0380 0.5001 26364TIP3 H140601 1.090 10.088 0.883 0.3606 0.4787 -1.6286 26364TIP3 H240602 0.946 10.046 0.898 1.0431 -1.9151 -1.4377 26365TIP3 OH240603 3.679 9.960 2.899 0.4610 0.0445 0.4667 26365TIP3 H140604 3.650 10.023 2.833 0.3493 -0.2391 0.2442 26365TIP3 H240605 3.635 9.988 2.980 -1.5000 -1.1250 -0.1245 26366TIP3 OH240606 6.908 11.435 8.703 -0.0387 0.2625 0.5401 26366TIP3 H140607 6.846 11.390 8.645 0.1744 -0.3592 0.7923 26366TIP3 H240608 6.972 11.474 8.644 -0.6182 0.8430 0.2798 26367TIP3 OH240609 10.683 2.172 0.661 -0.4774 -0.1214 -0.2434 26367TIP3 H140610 10.681 2.144 0.569 0.8000 -0.9540 -0.0469 26367TIP3 H240611 10.608 2.230 0.670 -1.6388 -1.3674 -1.3933 26368TIP3 OH240612 0.298 3.687 8.096 0.2015 0.4996 -0.4503 26368TIP3 H140613 0.339 3.737 8.026 0.2046 -0.0220 -0.8200 26368TIP3 H240614 0.323 3.734 8.176 0.1920 1.0980 -0.7904 26369TIP3 OH240615 4.693 10.153 0.781 0.2157 0.0229 0.4247 26369TIP3 H140616 4.723 10.112 0.699 -1.4038 -0.6022 0.1012 26369TIP3 H240617 4.606 10.186 0.760 -0.3696 -0.4355 1.9833 26370TIP3 OH240618 0.215 0.935 10.307 -0.0546 -0.2638 -0.3301 26370TIP3 H140619 0.305 0.967 10.313 0.7046 -2.4419 1.0605 26370TIP3 H240620 0.169 0.980 10.379 -0.0715 0.7413 -0.9533 26371TIP3 OH240621 7.610 0.208 9.785 -0.2571 0.6707 0.0308 26371TIP3 H140622 7.638 0.121 9.758 0.2560 -0.2212 3.0266 26371TIP3 H240623 7.568 0.245 9.708 0.9125 -1.5964 -1.8198 26372TIP3 OH240624 0.271 2.092 8.024 -0.2071 0.4135 -0.1768 26372TIP3 H140625 0.319 2.129 7.951 0.1337 0.2903 -0.0150 26372TIP3 H240626 0.309 2.005 8.037 0.0198 0.5911 0.4107 26373TIP3 OH240627 6.278 5.103 10.768 0.2655 0.1050 -0.4139 26373TIP3 H140628 6.257 5.052 10.690 0.1340 -0.4482 -0.0178 26373TIP3 H240629 6.215 5.175 10.767 -1.6481 -1.4474 0.6747 26374TIP3 OH240630 3.689 2.012 10.224 0.0439 -0.0299 -0.9280 26374TIP3 H140631 3.658 2.095 10.260 -0.4077 -0.7091 0.3103 26374TIP3 H240632 3.610 1.958 10.215 0.3740 -0.4495 -1.3877 26375TIP3 OH240633 3.905 1.520 1.149 0.2302 0.1820 0.2686 26375TIP3 H140634 3.940 1.434 1.173 0.1247 -0.5406 -1.9319 26375TIP3 H240635 3.973 1.560 1.096 0.0427 1.2562 0.8110 26376TIP3 OH240636 1.778 5.440 10.870 0.2925 -0.4280 0.1226 26376TIP3 H140637 1.801 5.414 10.959 -0.0241 -0.4156 0.2115 26376TIP3 H240638 1.684 5.457 10.874 0.1953 -0.8325 -0.3127 26377TIP3 OH240639 8.726 10.809 2.448 0.2440 0.1662 -0.2769 26377TIP3 H140640 8.648 10.843 2.492 1.7183 2.4257 0.7656 26377TIP3 H240641 8.745 10.874 2.380 0.4481 -1.0959 -1.4697 26378TIP3 OH240642 6.350 10.113 8.030 -0.1650 -0.0101 -0.4506 26378TIP3 H140643 6.408 10.180 8.066 -0.4653 -0.2800 0.5601 26378TIP3 H240644 6.329 10.056 8.104 -1.2716 -0.2445 -0.9156 26379TIP3 OH240645 1.916 6.791 0.274 0.2084 -0.0736 0.6517 26379TIP3 H140646 1.848 6.857 0.260 0.4129 0.1283 0.5990 26379TIP3 H240647 1.986 6.816 0.214 0.6715 0.1984 1.2922 26380TIP3 OH240648 10.010 8.172 0.779 -0.2720 -0.4739 -0.3899 26380TIP3 H140649 10.035 8.223 0.856 -0.2152 -0.6702 -0.2763 26380TIP3 H240650 9.918 8.195 0.763 0.0391 0.4294 -0.9479 26381TIP3 OH240651 1.545 10.467 9.445 0.2049 -0.5273 0.1021 26381TIP3 H140652 1.584 10.459 9.358 0.9193 0.6999 0.2888 26381TIP3 H240653 1.451 10.473 9.429 0.3827 0.4526 -0.6491 26382TIP3 OH240654 5.224 11.659 3.307 0.3260 -0.1496 0.0091 26382TIP3 H140655 5.228 11.600 3.382 0.2784 -0.8973 -0.5661 26382TIP3 H240656 5.310 11.651 3.266 -0.6782 -2.2001 -1.8376 26383TIP3 OH240657 10.400 1.397 2.224 0.1101 0.7728 -0.3054 26383TIP3 H140658 10.378 1.481 2.183 -0.9516 1.5310 1.6710 26383TIP3 H240659 10.486 1.375 2.190 -0.2626 1.8742 -2.0640 26384TIP3 OH240660 5.707 9.393 9.788 -0.1025 0.1227 -0.4237 26384TIP3 H140661 5.627 9.406 9.738 0.1681 0.0165 -0.8974 26384TIP3 H240662 5.738 9.307 9.762 0.8498 0.6859 -1.2424 26385TIP3 OH240663 3.980 1.124 9.701 -0.3123 -0.3774 0.0704 26385TIP3 H140664 3.922 1.196 9.726 -1.5326 -0.4188 -2.3387 26385TIP3 H240665 4.068 1.162 9.701 -0.1535 -0.3773 4.0523 26386TIP3 OH240666 2.877 3.326 0.741 0.1070 0.0413 0.6817 26386TIP3 H140667 2.911 3.413 0.761 -0.3000 0.4044 -0.1438 26386TIP3 H240668 2.864 3.327 0.646 -0.8222 -0.5803 0.7895 26387TIP3 OH240669 8.535 10.941 8.993 0.0973 0.3364 0.0801 26387TIP3 H140670 8.469 10.873 9.007 1.6933 -0.9418 1.9778 26387TIP3 H240671 8.578 10.951 9.078 2.0728 1.3975 -0.9609 26388TIP3 OH240672 8.027 11.558 2.387 0.1038 0.1662 0.1184 26388TIP3 H140673 8.009 11.485 2.327 -0.0729 -0.4219 0.8693 26388TIP3 H240674 7.958 11.621 2.370 -0.4587 -0.3887 0.3157 26389TIP3 OH240675 5.582 8.978 10.705 0.3342 -0.3319 -0.2482 26389TIP3 H140676 5.496 8.968 10.664 -1.4574 0.2691 3.0360 26389TIP3 H240677 5.609 9.067 10.680 -0.9026 0.1807 0.1261 26390TIP3 OH240678 0.516 5.511 1.889 0.1326 0.4008 -0.6650 26390TIP3 H140679 0.427 5.489 1.862 -0.3926 0.7885 0.6636 26390TIP3 H240680 0.515 5.606 1.902 0.7637 0.4188 -0.7023 26391TIP3 OH240681 0.702 7.055 7.763 -0.8212 0.0790 0.8586 26391TIP3 H140682 0.665 6.996 7.697 -1.5464 0.8891 0.5212 26391TIP3 H240683 0.642 7.047 7.837 -1.4475 1.0696 0.4715 26392TIP3 OH240684 0.812 0.703 1.040 0.0324 -0.1528 0.4728 26392TIP3 H140685 0.880 0.636 1.045 -0.6817 -0.9007 0.5556 26392TIP3 H240686 0.844 0.767 0.977 1.4425 0.2679 1.5815 26393TIP3 OH240687 9.746 5.224 3.522 0.6603 0.3282 -0.3597 26393TIP3 H140688 9.823 5.169 3.515 0.5266 0.2427 -1.1918 26393TIP3 H240689 9.775 5.310 3.493 0.0757 -0.0596 -2.2454 26394TIP3 OH240690 6.793 9.907 2.584 0.3020 -0.4686 -0.2550 26394TIP3 H140691 6.761 9.902 2.494 -0.8111 -4.0281 0.1698 26394TIP3 H240692 6.887 9.890 2.578 0.8724 2.5177 -0.9143 26395TIP3 OH240693 9.202 3.227 3.076 0.2578 0.5302 -0.5511 26395TIP3 H140694 9.174 3.267 2.994 1.5830 2.0187 -0.3241 26395TIP3 H240695 9.286 3.186 3.056 0.1451 0.0862 -0.1494 26396TIP3 OH240696 7.583 8.080 11.035 0.2136 0.6696 0.1133 26396TIP3 H140697 7.593 8.001 10.982 2.8446 0.4106 0.8328 26396TIP3 H240698 7.491 8.105 11.025 -0.2826 -1.5167 -1.4639 26397TIP3 OH240699 9.144 0.971 8.607 0.6234 -0.1923 -0.1770 26397TIP3 H140700 9.098 1.021 8.540 -0.6391 -0.1279 0.7051 26397TIP3 H240701 9.148 0.882 8.571 0.3426 -0.0665 -0.5313 26398TIP3 OH240702 2.804 2.516 10.040 -0.2142 -0.5046 0.2467 26398TIP3 H140703 2.735 2.542 9.979 0.5782 -0.7643 -0.7938 26398TIP3 H240704 2.762 2.453 10.099 -0.6435 -1.3720 -0.9500 26399TIP3 OH240705 5.847 10.198 0.046 0.7418 -0.2236 0.6835 26399TIP3 H140706 5.901 10.270 0.080 -0.0035 1.6027 -1.7730 26399TIP3 H240707 5.885 10.120 0.086 1.5411 1.4700 3.5527 26400TIP3 OH240708 10.518 10.536 11.058 -0.5240 0.2885 -0.1728 26400TIP3 H140709 10.576 10.507 0.061 -0.1143 0.6302 -0.3633 26400TIP3 H240710 10.492 10.455 11.014 0.1379 0.1558 -0.3352 26401TIP3 OH240711 10.313 11.686 10.053 0.9205 0.1713 0.0564 26401TIP3 H140712 10.243 11.722 10.107 1.2263 2.0494 -0.7019 26401TIP3 H240713 10.269 11.635 9.986 0.3901 0.0758 0.4712 26402TIP3 OH240714 0.573 9.140 0.257 -0.4056 -0.7558 0.3536 26402TIP3 H140715 0.569 9.130 0.162 0.2782 1.0439 0.0964 26402TIP3 H240716 0.534 9.059 0.291 -0.7739 -1.3882 -1.4396 26403TIP3 OH240717 5.117 0.540 1.115 0.0099 -0.5219 0.2904 26403TIP3 H140718 5.174 0.608 1.150 0.7508 -0.7025 -0.5199 26403TIP3 H240719 5.087 0.492 1.192 2.5524 -1.6577 0.7011 26404TIP3 OH240720 5.180 0.779 9.868 0.2540 0.4214 0.2984 26404TIP3 H140721 5.222 0.693 9.872 0.9433 0.5875 -1.8957 26404TIP3 H240722 5.202 0.821 9.951 -0.1258 -1.5073 1.4318 26405TIP3 OH240723 9.536 6.305 0.825 -0.2212 -0.9685 -0.0399 26405TIP3 H140724 9.569 6.224 0.865 -0.6900 -0.5724 1.1829 26405TIP3 H240725 9.502 6.356 0.898 -0.8734 -0.1004 -0.9233 26406TIP3 OH240726 5.591 9.209 3.775 -0.1939 -0.5201 0.1848 26406TIP3 H140727 5.554 9.255 3.850 0.0193 0.2317 -0.1614 26406TIP3 H240728 5.591 9.274 3.705 0.2178 -1.0196 -0.2857 26407TIP3 OH240729 7.695 2.748 0.596 0.0611 -0.2948 -0.1306 26407TIP3 H140730 7.716 2.781 0.684 -0.4510 0.0150 -0.1189 26407TIP3 H240731 7.707 2.653 0.603 3.3717 -0.0444 -0.6523 26408TIP3 OH240732 6.247 11.253 0.636 0.3529 0.2795 -0.6205 26408TIP3 H140733 6.163 11.296 0.621 0.5413 0.2851 -1.7739 26408TIP3 H240734 6.225 11.173 0.685 -0.0643 1.3104 0.9443 26409TIP3 OH240735 5.256 7.210 8.529 -0.4225 -0.2125 -0.1667 26409TIP3 H140736 5.328 7.154 8.501 -0.2867 0.7391 -1.9072 26409TIP3 H240737 5.280 7.239 8.617 -0.5448 -2.8799 0.8218 26410TIP3 OH240738 12.063 10.915 9.071 0.2510 0.2906 -0.2882 26410TIP3 H140739 12.001 10.924 9.143 -0.4856 0.6502 -0.9606 26410TIP3 H240740 12.067 10.821 9.054 2.1869 -0.0758 1.7180 26411TIP3 OH240741 11.926 1.185 8.426 0.3829 0.3181 0.0298 26411TIP3 H140742 11.970 1.184 8.341 0.2821 -1.8448 -0.0392 26411TIP3 H240743 11.835 1.166 8.406 0.2020 0.6289 0.5538 26412TIP3 OH240744 3.843 5.815 0.909 0.1932 -0.4079 -0.0010 26412TIP3 H140745 3.807 5.774 0.988 1.6501 0.9844 1.4781 26412TIP3 H240746 3.921 5.764 0.890 1.4664 0.9624 1.2639 26413TIP3 OH240747 1.717 11.397 2.143 0.3999 -0.2395 0.8009 26413TIP3 H140748 1.719 11.412 2.049 -1.0496 -1.2495 0.5757 26413TIP3 H240749 1.809 11.398 2.170 1.0160 -2.2246 -1.0069 26414TIP3 OH240750 10.241 3.322 8.550 0.6095 0.0703 -0.2685 26414TIP3 H140751 10.331 3.355 8.549 0.5500 0.4432 2.0961 26414TIP3 H240752 10.242 3.250 8.613 -0.5849 -0.5186 -0.8762 26415TIP3 OH240753 8.858 4.919 1.256 0.1221 -0.2465 0.1189 26415TIP3 H140754 8.871 4.966 1.338 3.4012 -1.4863 0.4860 26415TIP3 H240755 8.935 4.942 1.203 -1.7606 0.3218 -2.5768 26416TIP3 OH240756 10.156 0.337 8.103 0.0590 -0.0470 0.3509 26416TIP3 H140757 10.185 0.255 8.063 -1.2870 -0.7451 0.7324 26416TIP3 H240758 10.229 0.396 8.091 -0.0429 -0.3381 -2.7379 26417TIP3 OH240759 2.744 4.124 10.154 0.0703 -0.4829 0.1286 26417TIP3 H140760 2.701 4.148 10.072 0.9031 -0.3089 -0.2619 26417TIP3 H240761 2.747 4.205 10.204 0.9987 -0.2227 -0.3316 26418TIP3 OH240762 5.724 4.079 3.070 -0.4022 -0.6409 -0.5730 26418TIP3 H140763 5.771 3.996 3.068 0.3065 -0.2993 0.6350 26418TIP3 H240764 5.650 4.063 3.128 -1.0255 -0.7925 -1.3977 26419TIP3 OH240765 4.527 11.269 9.951 -0.1723 -0.2873 0.2989 26419TIP3 H140766 4.533 11.177 9.928 -1.2596 -0.6089 1.1913 26419TIP3 H240767 4.517 11.315 9.868 -0.3558 -1.0467 -0.1046 26420TIP3 OH240768 3.024 3.446 8.018 -0.2596 0.0654 0.4914 26420TIP3 H140769 2.930 3.434 8.027 -0.1111 -2.5159 -0.4745 26420TIP3 H240770 3.061 3.403 8.095 0.1819 -2.8006 -1.1618 26421TIP3 OH240771 6.661 9.983 2.823 -0.3972 0.1527 -0.2829 26421TIP3 H140772 6.732 9.949 2.769 -0.2754 0.1857 -0.1406 26421TIP3 H240773 6.669 10.078 2.817 -0.1000 0.1589 0.1701 26422TIP3 OH240774 7.409 7.545 2.979 0.2540 -0.2521 -0.4923 26422TIP3 H140775 7.450 7.631 2.970 2.1932 -1.1497 -0.9424 26422TIP3 H240776 7.436 7.498 2.900 0.9052 -1.8890 0.6472 26423TIP3 OH240777 5.426 8.189 0.256 -0.1481 -0.2192 0.0028 26423TIP3 H140778 5.509 8.204 0.211 -0.8196 1.0899 -0.8430 26423TIP3 H240779 5.449 8.131 0.329 1.5850 0.4814 0.0597 26424TIP3 OH240780 7.948 5.975 9.539 -0.1338 0.2865 -0.2728 26424TIP3 H140781 8.004 5.952 9.465 -1.3623 -0.7103 -0.9429 26424TIP3 H240782 8.008 5.993 9.611 1.1916 2.6206 -1.8078 26425TIP3 OH240783 4.745 2.204 10.096 -0.6006 -0.2515 -0.0431 26425TIP3 H140784 4.836 2.187 10.120 -0.0666 -0.4454 -2.0436 26425TIP3 H240785 4.698 2.123 10.117 -0.1540 -0.4247 0.2874 26426TIP3 OH240786 3.453 11.462 10.429 -0.0339 0.4145 -0.3741 26426TIP3 H140787 3.508 11.418 10.364 0.5163 1.8452 -0.9396 26426TIP3 H240788 3.450 11.402 10.503 0.0407 -0.8833 -1.3763 26427TIP3 OH240789 1.756 11.884 7.798 -0.4873 0.3773 -0.1496 26427TIP3 H140790 1.714 11.852 7.718 0.4307 -0.5743 -0.2858 26427TIP3 H240791 1.752 11.809 7.858 -0.8350 0.9613 0.5547 26428TIP3 OH240792 11.081 4.924 0.961 -0.1431 -0.2097 -0.0737 26428TIP3 H140793 10.997 4.968 0.975 0.5204 0.5699 1.8813 26428TIP3 H240794 11.059 4.842 0.918 -1.9619 -0.1639 0.7006 26429TIP3 OH240795 10.960 8.767 1.481 0.3912 -0.3838 -0.0221 26429TIP3 H140796 10.966 8.858 1.509 -0.3215 -0.5684 0.7953 26429TIP3 H240797 10.959 8.771 1.386 0.8639 0.4244 -0.0056 26430TIP3 OH240798 1.323 11.268 0.721 -0.1094 0.1905 0.0985 26430TIP3 H140799 1.292 11.187 0.680 1.4378 -0.3688 -0.0290 26430TIP3 H240800 1.252 11.294 0.780 0.0009 -2.1667 1.3876 26431TIP3 OH240801 7.146 8.230 8.128 -0.1536 -0.4797 0.6175 26431TIP3 H140802 7.203 8.300 8.096 -1.2714 0.0650 -0.2243 26431TIP3 H240803 7.198 8.186 8.196 1.5451 -0.4562 -0.6042 26432TIP3 OH240804 1.464 1.655 0.715 -0.0139 -0.0599 -0.3947 26432TIP3 H140805 1.528 1.720 0.745 1.5134 -1.8199 0.3446 26432TIP3 H240806 1.517 1.586 0.675 -1.4198 -1.6443 0.3450 26433TIP3 OH240807 9.987 5.891 9.130 0.0722 0.0794 0.3896 26433TIP3 H140808 9.958 5.808 9.091 1.2446 0.3017 -1.0610 26433TIP3 H240809 9.922 5.910 9.197 -2.2908 -0.1854 -1.6753 26434TIP3 OH240810 5.976 5.043 9.498 0.1871 0.3859 0.5638 26434TIP3 H140811 6.006 5.094 9.423 -1.0404 -1.3957 -1.2224 26434TIP3 H240812 6.030 4.964 9.497 -1.8592 -1.1139 -0.4458 26435TIP3 OH240813 0.256 0.645 9.214 0.0841 0.3675 -0.3702 26435TIP3 H140814 0.262 0.661 9.120 -1.3856 1.4296 -0.3209 26435TIP3 H240815 0.325 0.700 9.252 -1.3195 2.4419 -0.6458 26436TIP3 OH240816 12.120 10.886 1.897 0.0693 0.0938 -0.0753 26436TIP3 H140817 12.071 10.950 1.846 -0.6887 1.7474 2.4893 26436TIP3 H240818 12.088 10.801 1.866 -3.1663 1.0736 0.1662 26437TIP3 OH240819 7.714 0.481 0.981 -0.3202 -0.3101 0.1467 26437TIP3 H140820 7.697 0.423 0.906 -1.8619 -1.2958 1.1873 26437TIP3 H240821 7.663 0.560 0.963 -0.6395 -0.5203 0.1214 26438TIP3 OH240822 12.025 1.822 2.283 0.6248 -0.0837 0.1977 26438TIP3 H140823 12.064 1.738 2.257 -0.4189 -0.7800 0.7720 26438TIP3 H240824 11.940 1.797 2.322 -1.0604 1.4341 -2.2274 26439TIP3 OH240825 0.212 4.685 7.371 -0.7288 -0.3011 0.3382 26439TIP3 H140826 0.138 4.684 7.432 -0.5352 2.0665 0.6924 26439TIP3 H240827 0.288 4.705 7.426 -0.4231 1.0205 -0.5379 26440TIP3 OH240828 9.035 6.517 9.053 -0.1604 0.5939 -0.0627 26440TIP3 H140829 9.100 6.452 9.027 -0.1859 1.0824 -1.3825 26440TIP3 H240830 8.981 6.471 9.118 0.6049 -0.2802 -0.0247 26441TIP3 OH240831 3.440 9.826 0.367 -0.5072 -0.6587 -0.4445 26441TIP3 H140832 3.475 9.902 0.320 -0.2862 -1.3482 -1.4311 26441TIP3 H240833 3.459 9.752 0.310 -1.5543 -1.3445 0.0566 26442TIP3 OH240834 7.086 9.634 10.569 -0.4582 -0.5190 -0.1494 26442TIP3 H140835 6.998 9.599 10.557 -1.3416 0.9419 1.6016 26442TIP3 H240836 7.080 9.688 10.648 2.1235 -0.7358 0.2883 26443TIP3 OH240837 8.138 10.815 10.797 -0.0851 0.0457 -0.6673 26443TIP3 H140838 8.159 10.908 10.792 -0.5931 0.2709 0.8468 26443TIP3 H240839 8.182 10.784 10.876 -1.1579 -0.6462 -0.3133 26444TIP3 OH240840 11.209 6.670 8.868 0.6436 -0.4009 -0.8229 26444TIP3 H140841 11.168 6.587 8.893 -0.2320 -0.3097 -1.8919 26444TIP3 H240842 11.137 6.733 8.866 1.0890 0.1097 -1.2467 26445TIP3 OH240843 4.699 3.679 1.133 -0.0299 0.2317 -0.5972 26445TIP3 H140844 4.793 3.659 1.135 0.2355 0.8496 -3.3660 26445TIP3 H240845 4.694 3.770 1.105 -1.4888 0.6118 0.7202 26446TIP3 OH240846 7.433 12.056 8.525 -0.4709 1.0134 -0.0590 26446TIP3 H140847 7.524 12.084 8.519 0.1834 -1.2337 -2.2002 26446TIP3 H240848 7.387 12.111 8.461 0.1001 -0.1470 -1.5243 26447TIP3 OH240849 2.434 11.173 8.350 -0.2416 -0.3693 0.0453 26447TIP3 H140850 2.447 11.236 8.279 2.5210 -2.5344 -1.5993 26447TIP3 H240851 2.353 11.127 8.327 -1.2760 1.2712 0.2766 26448TIP3 OH240852 8.857 5.341 0.215 -0.1440 0.5797 -0.8458 26448TIP3 H140853 8.821 5.273 0.273 -0.4415 1.5523 0.1541 26448TIP3 H240854 8.844 5.307 0.127 -0.8000 -0.4134 -0.3830 26449TIP3 OH240855 2.949 1.343 1.513 -0.0952 0.3743 0.2139 26449TIP3 H140856 3.026 1.375 1.466 -2.1309 1.8336 -2.4077 26449TIP3 H240857 2.944 1.250 1.491 0.6176 0.3759 0.0043 26450TIP3 OH240858 3.481 0.857 3.133 -0.3339 -0.2243 -0.0948 26450TIP3 H140859 3.416 0.926 3.121 0.5878 0.7281 0.1526 26450TIP3 H240860 3.559 0.903 3.164 0.4505 -1.3284 -0.3418 26451TIP3 OH240861 5.192 7.486 2.381 -0.2119 0.4044 -0.2439 26451TIP3 H140862 5.161 7.400 2.351 -1.8641 0.8044 0.2356 26451TIP3 H240863 5.273 7.500 2.331 0.1605 -1.4657 -0.2471 26452TIP3 OH240864 5.623 9.954 10.789 -0.4945 0.5564 0.0332 26452TIP3 H140865 5.642 9.872 10.835 -2.8869 -0.4719 -0.6739 26452TIP3 H240866 5.621 10.020 10.859 1.1236 0.0229 0.6565 26453TIP3 OH240867 11.327 6.630 7.260 0.2874 0.0433 0.5988 26453TIP3 H140868 11.268 6.705 7.255 -0.3797 -0.2936 2.5395 26453TIP3 H240869 11.415 6.668 7.265 -0.0558 0.7454 1.7439 26454TIP3 OH240870 1.618 4.986 2.113 -0.3431 0.1269 -0.4404 26454TIP3 H140871 1.684 4.924 2.144 0.8505 0.6766 -1.7292 26454TIP3 H240872 1.608 4.965 2.020 -2.5752 -0.4214 -0.1166 26455TIP3 OH240873 5.055 7.560 9.190 0.4643 -0.0041 0.4098 26455TIP3 H140874 5.150 7.555 9.199 0.4337 -0.5893 0.5053 26455TIP3 H240875 5.037 7.513 9.109 0.4860 2.6249 -1.2353 26456TIP3 OH240876 6.777 3.270 8.364 0.5151 -0.2476 -0.0933 26456TIP3 H140877 6.706 3.328 8.336 0.3451 -0.6504 -0.5100 26456TIP3 H240878 6.773 3.196 8.303 -1.9314 -2.7957 2.8340 26457TIP3 OH240879 9.293 2.041 9.003 -0.3898 -0.6844 0.4249 26457TIP3 H140880 9.358 2.108 9.019 0.1160 -1.1346 0.2936 26457TIP3 H240881 9.280 2.041 8.908 0.0233 -1.1358 0.3601 26458TIP3 OH240882 5.283 10.273 1.524 -0.3041 -0.1604 -0.5199 26458TIP3 H140883 5.207 10.288 1.580 -1.1274 3.3269 -2.3391 26458TIP3 H240884 5.246 10.247 1.440 0.4383 1.4668 -1.3933 26459TIP3 OH240885 3.977 0.317 2.899 -0.6653 -0.1218 -0.3438 26459TIP3 H140886 4.027 0.393 2.869 -1.4481 1.3650 1.9180 26459TIP3 H240887 3.892 0.325 2.856 0.1125 -1.3163 -2.2632 26460TIP3 OH240888 10.154 2.908 9.120 -0.2029 0.0475 -0.7878 26460TIP3 H140889 10.070 2.948 9.100 -1.1613 -1.5129 -0.1126 26460TIP3 H240890 10.173 2.934 9.210 -0.8305 -0.9274 -0.3454 26461TIP3 OH240891 0.521 6.861 2.525 -0.1413 -0.3392 -0.2601 26461TIP3 H140892 0.515 6.859 2.620 -0.4407 1.0917 -0.2300 26461TIP3 H240893 0.457 6.927 2.498 -1.4569 -2.0454 -1.5966 26462TIP3 OH240894 1.187 10.373 8.736 -0.4323 0.4643 -0.1188 26462TIP3 H140895 1.243 10.430 8.789 -0.9979 -0.3882 1.4625 26462TIP3 H240896 1.230 10.288 8.738 -0.9886 0.1766 -0.1929 26463TIP3 OH240897 7.415 0.484 8.639 -0.1830 0.4512 -0.2712 26463TIP3 H140898 7.484 0.550 8.636 0.8735 -0.4430 1.6736 26463TIP3 H240899 7.337 0.530 8.670 -0.3039 1.3326 -1.8097 26464TIP3 OH240900 3.632 7.192 2.829 0.3318 -0.7456 -0.2244 26464TIP3 H140901 3.601 7.229 2.747 -0.6370 3.4260 1.7750 26464TIP3 H240902 3.558 7.141 2.862 0.1038 -0.9910 -1.0833 26465TIP3 OH240903 3.268 11.478 10.813 -0.8261 0.1569 0.4271 26465TIP3 H140904 3.293 11.561 10.854 2.3710 -1.0640 1.2457 26465TIP3 H240905 3.208 11.437 10.875 -0.6330 0.8777 1.1073 26466TIP3 OH240906 7.131 0.206 3.602 0.0899 0.1276 -0.0435 26466TIP3 H140907 7.121 0.301 3.602 -0.9258 0.0323 -0.8543 26466TIP3 H240908 7.201 0.189 3.540 -0.1203 0.3085 -0.3306 26467TIP3 OH240909 6.722 12.047 1.323 -0.5205 -0.2103 0.2283 26467TIP3 H140910 6.755 11.964 1.289 -0.5861 -0.0935 -0.1300 26467TIP3 H240911 6.664 12.079 1.254 -0.6733 0.0230 0.4627 26468TIP3 OH240912 6.478 11.571 2.538 -0.2509 -0.2224 0.1342 26468TIP3 H140913 6.455 11.638 2.602 1.0148 0.5538 -0.1813 26468TIP3 H240914 6.550 11.523 2.579 0.0870 -0.1827 -0.4082 26469TIP3 OH240915 0.846 10.720 9.521 -0.4393 -0.0719 0.5064 26469TIP3 H140916 0.829 10.805 9.562 -1.4356 -0.1649 0.3295 26469TIP3 H240917 0.834 10.736 9.427 1.5105 0.0705 0.2381 26470TIP3 OH240918 3.133 6.732 0.114 0.1749 0.3020 -0.1941 26470TIP3 H140919 3.130 6.695 0.026 -2.2775 -3.6286 1.2833 26470TIP3 H240920 3.056 6.790 0.117 -1.4532 -1.7504 0.0544 26471TIP3 OH240921 0.331 6.716 3.036 0.2576 0.1345 0.0459 26471TIP3 H140922 0.368 6.774 3.103 -0.4018 -0.0604 0.5897 26471TIP3 H240923 0.289 6.646 3.085 2.0978 -1.5264 -0.6123 26472TIP3 OH240924 12.003 4.217 7.746 0.8400 0.2691 0.1856 26472TIP3 H140925 12.036 4.306 7.731 -0.2906 0.5202 -0.9560 26472TIP3 H240926 11.912 4.220 7.718 0.7360 -1.2163 0.2955 26473TIP3 OH240927 3.068 3.604 1.422 -0.3994 -0.5561 0.7392 26473TIP3 H140928 3.163 3.611 1.420 -0.4529 0.3955 1.1335 26473TIP3 H240929 3.046 3.549 1.347 0.4578 -0.8421 0.6903 26474TIP3 OH240930 4.800 1.888 2.204 -0.0562 0.0762 -0.4186 26474TIP3 H140931 4.724 1.879 2.146 -0.5697 0.1591 0.2380 26474TIP3 H240932 4.837 1.973 2.182 -0.0396 -0.0430 -0.8676 26475TIP3 OH240933 1.126 2.469 1.676 -0.1484 0.0348 -0.5556 26475TIP3 H140934 1.205 2.434 1.715 -1.1645 -2.5908 -0.6787 26475TIP3 H240935 1.075 2.502 1.750 0.0245 -0.4875 -0.1992 26476TIP3 OH240936 6.311 9.089 7.517 0.1481 0.4289 -0.0635 26476TIP3 H140937 6.268 9.007 7.494 0.5669 0.1044 0.3024 26476TIP3 H240938 6.399 9.082 7.479 0.5730 0.2245 0.9274 26477TIP3 OH240939 7.072 3.233 9.302 -0.2518 -0.1360 -0.0676 26477TIP3 H140940 6.978 3.220 9.286 -0.2176 -1.4845 0.5981 26477TIP3 H240941 7.087 3.189 9.386 0.6492 1.6035 0.7300 26478TIP3 OH240942 10.971 2.662 3.422 0.4706 0.1724 0.1410 26478TIP3 H140943 10.944 2.615 3.501 0.2163 -1.0764 -0.6499 26478TIP3 H240944 11.057 2.626 3.400 0.0582 -0.3249 -0.7516 26479TIP3 OH240945 5.557 1.294 1.157 0.1540 -0.2119 -0.6526 26479TIP3 H140946 5.646 1.324 1.142 0.2214 0.3900 0.8499 26479TIP3 H240947 5.528 1.262 1.071 0.9111 1.9578 -1.7914 26480TIP3 OH240948 11.680 7.911 1.467 0.1435 0.4222 0.8113 26480TIP3 H140949 11.724 7.959 1.396 0.2870 0.9418 1.2434 26480TIP3 H240950 11.593 7.951 1.472 -0.9256 -1.4868 -0.9347 26481TIP3 OH240951 4.191 5.700 8.902 0.0006 -0.8806 0.1413 26481TIP3 H140952 4.177 5.774 8.842 -0.7690 -0.6217 0.6246 26481TIP3 H240953 4.260 5.649 8.860 -1.4590 -1.4782 -1.7069 26482TIP3 OH240954 2.450 5.882 10.777 -0.3621 0.1823 -0.0770 26482TIP3 H140955 2.410 5.840 10.700 0.6069 1.5269 -1.3778 26482TIP3 H240956 2.501 5.813 10.819 0.8781 -0.1006 -1.9330 26483TIP3 OH240957 4.080 8.730 8.142 -0.2680 0.4389 -0.4002 26483TIP3 H140958 4.024 8.799 8.107 -1.2735 -1.0193 -1.7948 26483TIP3 H240959 4.064 8.654 8.086 0.4011 -1.1077 1.3650 26484TIP3 OH240960 1.645 0.829 1.837 -0.2642 -0.0640 -0.3187 26484TIP3 H140961 1.693 0.900 1.880 1.4292 0.0531 -2.2475 26484TIP3 H240962 1.707 0.793 1.774 -1.4957 -2.4675 -0.2715 26485TIP3 OH240963 9.357 10.638 3.552 -1.0561 0.3002 -0.1527 26485TIP3 H140964 9.377 10.716 3.605 -1.8250 -0.1794 0.8758 26485TIP3 H240965 9.372 10.564 3.611 -1.6861 -0.2616 -0.6831 26486TIP3 OH240966 2.746 7.667 11.032 0.3630 -0.2961 0.1833 26486TIP3 H140967 2.653 7.654 11.048 0.4340 -0.9526 0.0967 26486TIP3 H240968 2.778 7.713 0.042 -0.1948 0.7147 -0.1705 26487TIP3 OH240969 2.085 0.677 4.440 0.2405 -0.9648 -0.2199 26487TIP3 H140970 2.174 0.643 4.440 0.2980 -0.8253 0.4040 26487TIP3 H240971 2.034 0.611 4.488 0.8837 1.1000 3.7262 26488TIP3 OH240972 7.871 0.931 0.941 0.3746 -0.1593 -0.7423 26488TIP3 H140973 7.917 0.848 0.951 0.9364 0.1015 -1.0979 26488TIP3 H240974 7.800 0.927 1.005 -1.1172 -1.9341 -2.3719 26489TIP3 OH240975 6.606 9.342 8.903 0.2429 0.1022 -0.0185 26489TIP3 H140976 6.691 9.377 8.929 0.2000 -0.1730 0.5041 26489TIP3 H240977 6.577 9.291 8.979 -0.5140 0.4311 -0.0776 26490TIP3 OH240978 9.927 1.244 8.885 0.0075 0.5573 -0.4630 26490TIP3 H140979 9.848 1.191 8.876 -1.1277 2.0703 0.0519 26490TIP3 H240980 9.899 1.333 8.862 1.5877 1.1270 -0.3472 26491TIP3 OH240981 5.667 8.276 0.171 -0.6965 0.7755 0.0797 26491TIP3 H140982 5.691 8.354 0.221 -0.2296 1.2405 -0.8567 26491TIP3 H240983 5.744 8.220 0.176 -0.9797 0.4227 0.6303 26492TIP3 OH240984 4.498 11.728 10.497 -0.0753 0.9674 0.0502 26492TIP3 H140985 4.483 11.791 10.428 0.6016 -0.7368 -1.7517 26492TIP3 H240986 4.587 11.695 10.482 -0.8181 -1.2851 0.1164 26493TIP3 OH240987 2.811 7.415 7.356 0.2096 -0.5515 0.1203 26493TIP3 H140988 2.735 7.380 7.402 0.5151 -0.3181 0.8141 26493TIP3 H240989 2.779 7.496 7.316 0.4594 0.3440 1.6648 26494TIP3 OH240990 2.652 11.460 10.837 0.4094 0.2234 -0.1232 26494TIP3 H140991 2.617 11.505 10.913 0.7892 -1.0325 0.8260 26494TIP3 H240992 2.724 11.407 10.872 0.5429 -0.4284 -1.3421 26495TIP3 OH240993 7.644 11.063 9.114 -0.1175 0.3696 -0.4560 26495TIP3 H140994 7.710 11.132 9.103 1.5935 -1.1590 -0.3292 26495TIP3 H240995 7.655 11.007 9.038 -0.3013 -0.6922 0.2792 26496TIP3 OH240996 4.805 9.647 9.229 -0.0003 0.1048 0.0250 26496TIP3 H140997 4.803 9.679 9.319 -0.1853 0.0477 0.0404 26496TIP3 H240998 4.813 9.552 9.237 -0.4620 0.0614 -0.0162 26497TIP3 OH240999 11.523 1.258 10.410 0.4619 0.2924 0.6345 26497TIP3 H141000 11.483 1.172 10.424 -0.8438 0.3686 -2.0810 26497TIP3 H241001 11.608 1.239 10.371 0.0477 0.2079 -0.2483 26498TIP3 OH241002 4.354 0.628 0.656 0.2937 0.2343 0.3640 26498TIP3 H141003 4.404 0.564 0.706 -0.6314 -0.9207 -0.1369 26498TIP3 H241004 4.292 0.665 0.718 -1.4305 -1.8003 0.0052 26499TIP3 OH241005 7.083 8.103 1.608 0.7056 0.3885 -0.9346 26499TIP3 H141006 7.165 8.080 1.651 0.2930 1.5282 0.5509 26499TIP3 H241007 7.032 8.149 1.675 -1.5580 -1.0888 -1.5165 26500TIP3 OH241008 10.750 8.811 3.369 0.5722 0.3511 0.5597 26500TIP3 H141009 10.808 8.853 3.305 -0.5168 0.6174 -0.2903 26500TIP3 H241010 10.707 8.884 3.413 -1.4963 0.2305 -1.0788 26501TIP3 OH241011 4.225 12.023 2.147 0.2673 -0.0273 -0.2579 26501TIP3 H141012 4.195 11.934 2.128 0.7440 -1.5363 4.6958 26501TIP3 H241013 4.145 12.076 2.144 -0.1741 -0.7161 -2.3118 26502TIP3 OH241014 9.568 6.320 9.958 0.0382 -0.1877 0.0293 26502TIP3 H141015 9.540 6.412 9.958 0.6180 -0.0004 0.7195 26502TIP3 H241016 9.628 6.314 10.032 1.2107 -0.7443 -0.9315 26503TIP3 OH241017 2.561 2.134 0.960 -0.2240 -0.2271 -0.0859 26503TIP3 H141018 2.545 2.121 1.054 -0.2546 -0.2656 -0.0963 26503TIP3 H241019 2.656 2.147 0.953 -0.4056 1.3490 0.1315 26504TIP3 OH241020 5.036 9.739 1.604 -0.0081 0.1021 -0.3344 26504TIP3 H141021 4.985 9.688 1.541 -1.3838 -0.8192 1.4540 26504TIP3 H241022 5.039 9.827 1.567 -1.0357 -0.3446 -1.5346 26505TIP3 OH241023 4.681 11.793 3.611 -0.5975 -1.1025 -0.6132 26505TIP3 H141024 4.707 11.842 3.533 -0.1490 -0.8714 -0.3236 26505TIP3 H241025 4.585 11.800 3.613 -0.5307 -0.0571 -0.4679 26506TIP3 OH241026 11.005 5.867 10.336 0.1505 0.6337 0.4384 26506TIP3 H141027 11.067 5.908 10.276 -0.9702 2.0935 0.2246 26506TIP3 H241028 10.935 5.835 10.279 0.6335 -0.9549 0.6816 26507TIP3 OH241029 6.997 8.535 10.925 -0.0304 -0.1509 0.2521 26507TIP3 H141030 7.051 8.614 10.923 -0.5912 0.2667 0.9275 26507TIP3 H241031 7.030 8.481 10.853 -0.9756 1.5699 -1.5600 26508TIP3 OH241032 2.569 11.355 8.555 0.5631 -0.2878 -0.0851 26508TIP3 H141033 2.474 11.370 8.557 0.6635 0.2495 1.2067 26508TIP3 H241034 2.586 11.324 8.466 -0.6049 1.0497 -0.8136 26509TIP3 OH241035 10.951 10.115 9.735 -0.1673 -0.3352 0.3222 26509TIP3 H141036 11.020 10.105 9.800 1.3636 -0.4323 -1.2385 26509TIP3 H241037 10.907 10.197 9.759 1.9812 0.9603 0.1066 26510TIP3 OH241038 11.515 2.902 10.278 -0.1569 0.6148 -0.3200 26510TIP3 H141039 11.599 2.858 10.270 1.0286 1.6143 3.8362 26510TIP3 H241040 11.533 2.993 10.255 0.3558 1.0947 1.7382 26511TIP3 OH241041 10.517 12.122 1.902 0.0803 -0.4772 -0.0621 26511TIP3 H141042 10.487 12.034 1.927 0.2186 -1.0622 -1.8012 26511TIP3 H241043 10.580 12.106 1.832 -0.3633 1.0307 -0.8403 26512TIP3 OH241044 9.744 3.662 10.546 -0.0721 0.4565 0.1149 26512TIP3 H141045 9.754 3.645 10.639 2.2910 0.3774 -0.0781 26512TIP3 H241046 9.767 3.755 10.536 -1.1177 0.6877 -0.3092 26513TIP3 OH241047 8.222 6.989 0.782 0.0970 0.8985 0.0190 26513TIP3 H141048 8.301 6.969 0.732 -0.5675 -1.4363 -0.2170 26513TIP3 H241049 8.254 7.015 0.869 1.1441 1.5184 -0.5340 26514TIP3 OH241050 4.606 4.082 10.384 0.2420 0.1087 0.0207 26514TIP3 H141051 4.590 4.108 10.475 -1.0390 -1.8645 0.4217 26514TIP3 H241052 4.647 4.159 10.345 -0.9670 1.7530 1.7495 26515TIP3 OH241053 9.235 9.253 11.063 0.4688 0.0073 0.1300 26515TIP3 H141054 9.225 9.233 10.970 -2.1181 1.5183 -0.0170 26515TIP3 H241055 9.231 9.168 0.040 2.0676 -0.7612 -1.1089 26516TIP3 OH241056 11.839 10.849 2.602 -0.1038 -0.5026 0.6446 26516TIP3 H141057 11.790 10.768 2.608 -1.7934 0.5132 1.1313 26516TIP3 H241058 11.774 10.916 2.579 0.7833 1.1090 2.4806 26517TIP3 OH241059 8.521 8.422 8.736 -0.6777 -0.4730 -0.3816 26517TIP3 H141060 8.527 8.329 8.714 1.6594 -0.6151 0.5736 26517TIP3 H241061 8.436 8.431 8.781 -2.1488 -1.5562 -2.7454 26518TIP3 OH241062 8.463 5.380 0.321 0.1547 0.7282 0.5883 26518TIP3 H141063 8.515 5.306 0.352 -0.2636 0.1967 0.0333 26518TIP3 H241064 8.373 5.347 0.317 0.1191 0.9337 -0.6822 26519TIP3 OH241065 7.132 10.925 10.550 0.7201 -0.0356 0.9306 26519TIP3 H141066 7.059 10.905 10.609 -1.1635 0.9384 -0.9394 26519TIP3 H241067 7.169 10.839 10.529 -1.2786 -0.8192 0.3010 26520TIP3 OH241068 1.018 9.592 0.160 0.2652 0.0302 -0.4601 26520TIP3 H141069 1.001 9.635 0.077 -2.2886 -0.1916 -0.1433 26520TIP3 H241070 1.102 9.548 0.148 1.4168 2.4133 -1.8520 26521TIP3 OH241071 11.757 3.114 8.016 -0.3727 -0.4679 0.8757 26521TIP3 H141072 11.796 3.073 7.938 -0.0767 0.7275 0.3793 26521TIP3 H241073 11.803 3.073 8.090 -0.5506 -1.5024 0.4347 26522TIP3 OH241074 2.320 1.650 8.500 0.1613 -0.4358 0.0275 26522TIP3 H141075 2.363 1.598 8.569 0.3373 0.2210 0.4176 26522TIP3 H241076 2.391 1.699 8.459 -0.2593 1.1334 1.0863 26523TIP3 OH241077 11.408 0.769 10.212 -0.5756 0.3951 -0.4531 26523TIP3 H141078 11.329 0.787 10.263 0.8209 -0.2522 2.1598 26523TIP3 H241079 11.419 0.846 10.157 -3.0685 0.4204 -1.0170 26524TIP3 OH241080 1.875 10.297 7.867 -0.1262 -0.3617 -0.2522 26524TIP3 H141081 1.843 10.265 7.951 0.1905 -0.5037 -0.1824 26524TIP3 H241082 1.873 10.392 7.875 2.4543 -0.3222 0.9338 26525TIP3 OH241083 1.046 5.741 2.332 0.9727 -0.0240 -0.4123 26525TIP3 H141084 1.009 5.803 2.394 2.2399 -1.3076 1.7549 26525TIP3 H241085 1.050 5.789 2.249 -1.1911 1.6021 0.3565 26526TIP3 OH241086 4.462 9.736 9.360 0.4525 -0.5855 0.2394 26526TIP3 H141087 4.367 9.737 9.368 0.2934 -2.9374 -0.5582 26526TIP3 H241088 4.480 9.673 9.290 2.5080 2.1336 -1.9866 26527TIP3 OH241089 5.045 10.190 7.756 0.1675 0.4900 -0.2259 26527TIP3 H141090 4.989 10.154 7.688 -0.1300 2.0615 -0.8479 26527TIP3 H241091 5.086 10.266 7.716 -0.2174 1.6270 1.4251 26528TIP3 OH241092 7.670 0.492 0.257 0.1229 0.1639 -0.5290 26528TIP3 H141093 7.672 0.468 0.349 0.9952 -0.9586 -0.8246 26528TIP3 H241094 7.579 0.518 0.241 0.1580 1.2291 0.8337 26529TIP3 OH241095 6.530 9.716 9.374 -0.7331 0.0526 0.0006 26529TIP3 H141096 6.500 9.692 9.287 -4.2547 2.6216 0.3035 26529TIP3 H241097 6.620 9.745 9.361 -0.6050 -1.2005 -2.4452 26530TIP3 OH241098 12.118 3.060 8.123 -0.1999 0.6085 -0.4364 26530TIP3 H141099 0.006 2.988 8.153 1.6481 1.5246 -1.4681 26530TIP3 H241100 12.030 3.036 8.151 0.5984 -1.2654 0.6396 26531TIP3 OH241101 4.899 8.388 8.802 -0.3702 0.0054 0.2235 26531TIP3 H141102 4.947 8.413 8.723 -0.5751 1.0063 0.4056 26531TIP3 H241103 4.958 8.328 8.848 0.3685 0.5777 0.0444 26532TIP3 OH241104 2.487 7.948 1.665 0.4300 0.0438 -0.0977 26532TIP3 H141105 2.571 7.975 1.701 -0.0254 0.3254 0.7916 26532TIP3 H241106 2.452 7.886 1.730 0.0635 -0.2559 -0.5728 26533TIP3 OH241107 11.383 3.445 3.220 -0.3622 -0.4017 0.2350 26533TIP3 H141108 11.347 3.412 3.303 4.1660 -0.7864 2.3175 26533TIP3 H241109 11.418 3.367 3.177 0.4377 0.2533 -0.3256 26534TIP3 OH241110 5.490 4.691 1.133 -0.3120 0.1756 -0.1971 26534TIP3 H141111 5.559 4.643 1.179 -0.2729 0.1498 -0.2815 26534TIP3 H241112 5.519 4.782 1.136 -1.2365 0.4610 1.4929 26535TIP3 OH241113 2.511 0.868 10.069 -0.0623 0.7421 -0.1074 26535TIP3 H141114 2.442 0.822 10.020 -0.8214 0.8051 0.8590 26535TIP3 H241115 2.499 0.960 10.046 0.3719 0.6449 -0.7388 26536TIP3 OH241116 11.590 8.715 2.255 0.0286 0.3931 0.4238 26536TIP3 H141117 11.532 8.641 2.237 -1.2259 1.4178 0.1406 26536TIP3 H241118 11.648 8.719 2.179 -0.7967 0.5447 -0.2022 26537TIP3 OH241119 7.612 7.058 9.114 0.2894 0.1790 0.4823 26537TIP3 H141120 7.654 6.988 9.162 0.2405 1.2867 2.2593 26537TIP3 H241121 7.518 7.040 9.122 0.3076 -0.1770 -0.0803 26538TIP3 OH241122 2.092 6.030 2.686 -0.2726 -0.3338 0.1965 26538TIP3 H141123 2.090 6.007 2.778 0.5491 0.1115 0.3316 26538TIP3 H241124 2.142 5.959 2.645 2.5334 1.2439 0.6594 26539TIP3 OH241125 4.202 4.300 3.261 0.2143 -0.7104 -0.1943 26539TIP3 H141126 4.297 4.293 3.258 0.3827 0.6445 -4.0816 26539TIP3 H241127 4.170 4.228 3.205 -0.8714 -0.0201 -0.5102 26540TIP3 OH241128 3.793 3.997 0.716 0.4462 -0.1130 0.0639 26540TIP3 H141129 3.752 3.939 0.653 2.0165 2.0775 -3.2646 26540TIP3 H241130 3.885 3.969 0.719 0.6374 0.5171 0.5197 26541TIP3 OH241131 4.238 6.735 3.164 -0.3782 0.7451 0.2015 26541TIP3 H141132 4.210 6.749 3.254 -2.0100 0.1337 -0.1744 26541TIP3 H241133 4.228 6.640 3.151 0.9810 0.6441 -0.2757 26542TIP3 OH241134 1.780 11.493 10.898 -0.5348 0.4590 0.7434 26542TIP3 H141135 1.699 11.468 10.854 -0.5581 -0.8755 1.4917 26542TIP3 H241136 1.799 11.582 10.866 -1.7617 0.4110 -0.1688 26543TIP3 OH241137 6.471 9.587 9.103 0.2362 0.1485 0.0050 26543TIP3 H141138 6.378 9.570 9.115 -0.1248 0.6172 -1.8325 26543TIP3 H241139 6.482 9.600 9.009 2.1931 -0.0316 0.1498 26544TIP3 OH241140 10.502 9.215 9.600 0.9006 0.4232 0.0650 26544TIP3 H141141 10.586 9.169 9.604 1.7257 1.8237 -0.2566 26544TIP3 H241142 10.526 9.308 9.597 -0.6840 0.8803 0.5121 26545TIP3 OH241143 5.598 3.967 2.337 0.0471 -0.4777 0.4657 26545TIP3 H141144 5.568 3.937 2.251 2.4425 0.2020 -0.7067 26545TIP3 H241145 5.569 4.058 2.342 3.6683 1.0632 -1.8225 26546TIP3 OH241146 0.059 7.012 9.570 -0.2203 0.3890 -0.3369 26546TIP3 H141147 12.151 6.953 9.569 0.8815 -1.1082 0.5158 26546TIP3 H241148 0.063 7.047 9.481 -0.0047 -2.0842 -1.3719 26547TIP3 OH241149 8.109 6.512 1.746 -0.2614 -0.5219 0.5331 26547TIP3 H141150 8.158 6.572 1.802 -1.0552 0.7784 -0.1016 26547TIP3 H241151 8.157 6.511 1.663 -1.7505 1.5873 -0.4599 26548TIP3 OH241152 6.955 1.769 0.870 -0.1039 -0.5927 -0.2500 26548TIP3 H141153 6.934 1.746 0.780 -1.0489 -0.7828 0.0163 26548TIP3 H241154 6.970 1.864 0.867 -0.8350 -0.4786 -0.4804 26549TIP3 OH241155 7.688 5.033 10.793 -0.9859 0.2717 -0.5135 26549TIP3 H141156 7.634 5.110 10.777 -3.1154 -0.8042 1.0096 26549TIP3 H241157 7.634 4.959 10.766 -0.4416 -0.8640 1.2999 26550TIP3 OH241158 4.407 2.361 2.951 0.9445 -0.0998 -0.0754 26550TIP3 H141159 4.399 2.430 3.017 -0.4156 -1.0218 0.7718 26550TIP3 H241160 4.345 2.294 2.979 -0.4876 -0.0713 -2.8825 26551TIP3 OH241161 1.606 3.302 8.241 0.1073 0.7723 0.2454 26551TIP3 H141162 1.525 3.261 8.208 0.3371 -0.2407 0.8831 26551TIP3 H241163 1.577 3.355 8.315 -0.3170 2.5296 -1.1129 26552TIP3 OH241164 1.760 12.108 1.438 -0.3169 -0.1887 -0.3541 26552TIP3 H141165 1.704 12.167 1.387 0.9665 0.2175 -1.3811 26552TIP3 H241166 1.743 12.021 1.402 -0.3511 -0.0762 -0.6126 26553TIP3 OH241167 3.477 0.844 7.119 0.0095 -0.2447 0.4275 26553TIP3 H141168 3.399 0.847 7.174 -0.3784 -0.8468 -0.0728 26553TIP3 H241169 3.466 0.916 7.057 -0.7121 -1.0225 -0.3677 26554TIP3 OH241170 10.067 9.967 8.071 0.1360 -0.2999 -0.3928 26554TIP3 H141171 10.161 9.950 8.074 -0.1976 -2.4597 -0.4210 26554TIP3 H241172 10.056 10.051 8.115 2.0636 -0.0282 -0.3506 26555TIP3 OH241173 9.964 8.495 10.980 0.0280 -0.1190 -0.1630 26555TIP3 H141174 9.985 8.434 11.051 -0.2348 3.2914 3.2184 26555TIP3 H241175 10.045 8.544 10.965 -0.1208 -0.3143 -1.7796 26556TIP3 OH241176 7.740 8.522 8.619 0.1096 -0.1980 0.3056 26556TIP3 H141177 7.770 8.593 8.675 0.5365 -0.1804 0.0605 26556TIP3 H241178 7.817 8.499 8.567 -0.3738 0.0199 -0.5196 26557TIP3 OH241179 11.988 11.661 8.844 -0.2058 -0.1691 -0.2896 26557TIP3 H141180 11.953 11.575 8.818 -0.2343 -0.5116 0.8395 26557TIP3 H241181 12.081 11.656 8.825 -0.5800 0.4599 -2.5593 26558TIP3 OH241182 8.184 1.053 2.062 0.4287 0.1515 -0.1880 26558TIP3 H141183 8.161 1.038 2.154 1.6589 -2.7507 -0.2273 26558TIP3 H241184 8.107 1.095 2.024 -0.8610 -0.3043 1.7617 26559TIP3 OH241185 10.188 0.861 9.220 0.3137 -0.3341 0.4700 26559TIP3 H141186 10.265 0.806 9.235 1.2942 -0.8236 -4.4898 26559TIP3 H241187 10.216 0.949 9.244 0.6355 -1.0823 3.2176 26560TIP3 OH241188 1.973 3.765 9.065 0.5561 0.4642 0.2404 26560TIP3 H141189 1.971 3.796 8.975 -0.2212 1.6446 0.6385 26560TIP3 H241190 1.887 3.728 9.080 0.2792 1.2970 0.8196 26561TIP3 OH241191 1.072 0.703 8.366 -0.1137 0.0505 0.7978 26561TIP3 H141192 1.047 0.612 8.381 -0.2879 -0.2985 -1.3204 26561TIP3 H241193 0.991 0.745 8.335 0.2874 0.5802 0.4390 26562TIP3 OH241194 9.050 6.415 10.902 -0.4197 -0.0662 0.3156 26562TIP3 H141195 8.987 6.370 10.845 -0.1383 0.7587 -0.6762 26562TIP3 H241196 9.135 6.384 10.873 -0.2524 -4.0378 4.0010 26563TIP3 OH241197 12.106 5.294 9.313 0.5344 0.0413 0.9195 26563TIP3 H141198 12.136 5.326 9.398 -0.1845 1.2875 0.7372 26563TIP3 H241199 12.058 5.369 9.276 -1.0347 -1.1793 0.3623 26564TIP3 OH241200 2.780 11.282 10.999 -0.5516 0.1390 0.0951 26564TIP3 H141201 2.781 11.266 0.025 -2.4691 1.1144 0.3151 26564TIP3 H241202 2.725 11.213 10.963 -0.7158 0.4121 -0.1776 26565TIP3 OH241203 3.137 8.719 2.215 -0.1518 -0.2424 -0.3638 26565TIP3 H141204 3.196 8.644 2.216 1.7836 1.2063 -0.0612 26565TIP3 H241205 3.099 8.719 2.127 0.4052 -1.1305 -0.6110 26566TIP3 OH241206 3.254 0.481 0.192 -0.2165 -0.2695 0.3863 26566TIP3 H141207 3.309 0.558 0.204 1.0201 -1.0633 0.1214 26566TIP3 H241208 3.280 0.447 0.106 -1.1649 -0.6534 0.2408 26567TIP3 OH241209 2.337 11.071 7.959 -0.0908 -0.1497 -0.2144 26567TIP3 H141210 2.310 11.103 7.873 -1.0719 0.3902 0.2832 26567TIP3 H241211 2.287 11.124 8.021 1.3057 0.1191 0.7244 26568TIP3 OH241212 7.243 4.255 0.913 -0.2946 0.3222 -0.2736 26568TIP3 H141213 7.271 4.190 0.849 0.1369 -0.2273 0.4648 26568TIP3 H241214 7.156 4.281 0.884 -0.6153 -0.8331 -0.3929 26569TIP3 OH241215 4.375 4.891 0.742 -0.2313 0.6079 0.1741 26569TIP3 H141216 4.321 4.829 0.791 2.9638 -1.8603 0.8851 26569TIP3 H241217 4.364 4.974 0.788 -2.5011 -0.0187 0.8918 26570TIP3 OH241218 10.434 8.207 1.678 -0.0877 0.1714 0.4798 26570TIP3 H141219 10.441 8.246 1.765 0.1580 0.1268 0.4813 26570TIP3 H241220 10.522 8.215 1.641 -0.1291 -0.0352 0.3323 26571TIP3 OH241221 3.937 4.646 2.362 0.8765 0.2085 0.2174 26571TIP3 H141222 3.954 4.569 2.308 -0.4893 0.8363 -1.1769 26571TIP3 H241223 3.842 4.652 2.366 0.9518 1.7546 0.3650 26572TIP3 OH241224 10.518 3.712 2.087 0.8649 -0.2392 0.1571 26572TIP3 H141225 10.482 3.792 2.126 -0.4570 -0.9360 0.4664 26572TIP3 H241226 10.450 3.683 2.026 0.0582 -2.4772 1.9335 26573TIP3 OH241227 5.096 9.696 10.038 0.4082 0.4621 0.0840 26573TIP3 H141228 5.102 9.776 10.090 -3.2538 -0.5366 2.4223 26573TIP3 H241229 5.004 9.669 10.046 -0.3074 -0.4340 -6.2232 26574TIP3 OH241230 7.738 6.177 1.235 0.5157 0.4656 -0.2440 26574TIP3 H141231 7.670 6.216 1.180 1.0052 0.7091 -0.6870 26574TIP3 H241232 7.723 6.213 1.322 -0.6795 -0.4364 -0.0561 26575TIP3 OH241233 5.032 1.608 4.143 0.5271 -0.0160 0.4092 26575TIP3 H141234 5.090 1.584 4.215 1.1535 -0.4695 -0.2397 26575TIP3 H241235 4.954 1.643 4.186 0.5024 -1.1602 1.3258 26576TIP3 OH241236 10.939 1.744 0.704 -0.2651 -0.3266 0.3995 26576TIP3 H141237 10.872 1.713 0.764 -1.0208 -1.3799 -0.9159 26576TIP3 H241238 10.997 1.798 0.757 -1.2506 -0.7095 1.9078 26577TIP3 OH241239 2.043 9.988 1.036 -0.1606 -0.0353 0.0787 26577TIP3 H141240 2.053 9.919 1.101 1.3779 1.2332 1.2719 26577TIP3 H241241 1.951 9.984 1.010 -0.9073 -0.4379 2.5346 26578TIP3 OH241242 8.532 10.067 7.998 0.8760 -0.1177 -0.1647 26578TIP3 H141243 8.594 10.071 8.072 -0.4926 1.6858 0.9728 26578TIP3 H241244 8.452 10.030 8.035 0.0983 1.0116 -0.6602 26579TIP3 OH241245 6.309 7.537 2.357 -0.7205 0.1042 -0.1715 26579TIP3 H141246 6.392 7.576 2.385 -1.4268 1.1878 0.4786 26579TIP3 H241247 6.255 7.535 2.436 -0.2544 -3.6929 0.2539 26580TIP3 OH241248 10.313 3.347 9.062 0.4684 -0.0831 -0.1159 26580TIP3 H141249 10.366 3.270 9.040 1.4496 1.0626 -1.9938 26580TIP3 H241250 10.240 3.344 9.000 0.4574 0.4614 -0.1297 26581TIP3 OH241251 3.747 11.744 10.688 -0.8035 0.0636 0.4734 26581TIP3 H141252 3.726 11.785 10.605 -0.0908 0.1374 0.3193 26581TIP3 H241253 3.663 11.716 10.724 -0.9509 -1.7885 -1.1953 26582TIP3 OH241254 1.960 11.402 7.400 0.0803 -0.4644 -0.3127 26582TIP3 H141255 1.989 11.429 7.312 0.4860 -1.3902 -0.4674 26582TIP3 H241256 1.870 11.371 7.386 0.9045 -2.7713 -0.8466 26583TIP3 OH241257 4.585 8.539 10.588 -0.6223 -0.0292 0.7393 26583TIP3 H141258 4.614 8.629 10.604 1.0782 -0.4192 0.0136 26583TIP3 H241259 4.491 8.547 10.573 -0.2448 1.8831 -1.0299 26584TIP3 OH241260 11.266 1.723 10.103 -0.5268 0.0210 0.2257 26584TIP3 H141261 11.311 1.667 10.040 -2.0166 0.0803 -0.9583 26584TIP3 H241262 11.215 1.662 10.157 0.5341 -0.0069 1.2314 26585TIP3 OH241263 6.182 10.034 0.086 -0.3497 -0.1097 -0.4799 26585TIP3 H141264 6.201 10.088 0.163 -1.1600 0.4891 -0.6854 26585TIP3 H241265 6.265 10.030 0.039 -0.1300 0.4726 -0.1571 26586TIP3 OH241266 8.844 9.163 7.028 -0.3948 0.4764 0.7556 26586TIP3 H141267 8.903 9.235 7.053 -1.5180 1.4473 0.6860 26586TIP3 H241268 8.828 9.177 6.935 -2.9508 1.9482 1.3275 26587TIP3 OH241269 3.341 3.328 1.928 0.7254 0.7453 0.3221 26587TIP3 H141270 3.398 3.323 1.851 -0.6604 -0.5229 -0.6676 26587TIP3 H241271 3.400 3.310 2.002 1.6141 -0.5147 -0.6585 26588TIP3 OH241272 10.465 2.130 10.360 0.0394 -0.0508 0.1447 26588TIP3 H141273 10.409 2.204 10.339 -0.5080 -0.6058 -0.3734 26588TIP3 H241274 10.529 2.128 10.288 -0.2658 -0.3994 -0.1148 26589TIP3 OH241275 2.359 1.923 1.356 -0.4769 0.0875 0.1449 26589TIP3 H141276 2.303 1.881 1.291 -1.5786 1.0660 0.4282 26589TIP3 H241277 2.383 1.853 1.417 1.3098 -1.0703 -1.7293 26590TIP3 OH241278 6.775 7.014 10.661 -0.4591 -0.1475 0.5355 26590TIP3 H141279 6.833 6.958 10.712 0.3416 0.6796 0.5549 26590TIP3 H241280 6.833 7.077 10.618 -1.2410 0.0074 -0.3374 26591TIP3 OH241281 1.844 7.441 8.929 -0.2009 0.6842 -0.0485 26591TIP3 H141282 1.786 7.517 8.928 -0.2240 0.6648 -0.1665 26591TIP3 H241283 1.866 7.428 9.021 -0.3968 0.6815 -0.0030 26592TIP3 OH241284 7.305 9.549 0.668 -0.4611 0.2840 0.0195 26592TIP3 H141285 7.373 9.608 0.638 0.7244 -0.7945 0.4748 26592TIP3 H241286 7.326 9.534 0.761 -2.0117 0.8451 0.4875 26593TIP3 OH241287 11.131 11.809 9.602 -0.1983 0.1959 0.0504 26593TIP3 H141288 11.043 11.773 9.595 -0.3223 0.3965 0.5699 26593TIP3 H241289 11.146 11.852 9.517 -0.4730 -0.1134 -0.1571 26594TIP3 OH241290 1.107 0.572 0.925 0.2112 0.2716 0.1217 26594TIP3 H141291 1.174 0.638 0.944 2.6490 -1.9318 -0.2345 26594TIP3 H241292 1.079 0.541 1.011 0.9251 0.0418 0.2799 26595TIP3 OH241293 5.127 2.488 10.997 0.1248 -1.0298 -0.8614 26595TIP3 H141294 5.166 2.408 10.961 2.5711 0.3287 -1.3723 26595TIP3 H241295 5.080 2.526 10.923 2.8432 0.3203 -2.0293 26596TIP3 OH241296 8.805 2.209 8.204 0.1498 0.0184 -0.0867 26596TIP3 H141297 8.730 2.200 8.145 0.1414 -0.1293 -0.0545 26596TIP3 H241298 8.864 2.269 8.158 0.1945 -0.1853 -0.2967 26597TIP3 OH241299 4.436 6.906 3.399 -0.1520 0.1828 -0.0910 26597TIP3 H141300 4.463 6.832 3.343 -3.3572 -1.5069 0.3610 26597TIP3 H241301 4.418 6.866 3.484 -2.6300 1.3054 -0.0102 26598TIP3 OH241302 9.827 0.047 8.985 -0.5314 -0.4801 0.2525 26598TIP3 H141303 9.758 12.157 8.951 -1.2317 -0.7598 2.0360 26598TIP3 H241304 9.780 0.112 9.037 0.3640 0.9376 -0.6561 26599TIP3 OH241305 7.511 2.993 8.815 -0.1152 -0.4369 0.2051 26599TIP3 H141306 7.595 2.950 8.832 0.0730 -0.0949 0.1539 26599TIP3 H241307 7.484 3.028 8.900 -0.2346 -0.5929 0.2325 26600TIP3 OH241308 3.358 7.891 8.753 0.1769 -0.6545 -0.1420 26600TIP3 H141309 3.450 7.897 8.727 0.2535 -0.8378 0.0781 26600TIP3 H241310 3.326 7.982 8.750 0.1771 -0.6742 -0.8739 26601TIP3 OH241311 5.791 7.579 10.615 0.0794 0.6262 0.2436 26601TIP3 H141312 5.873 7.601 10.570 -0.5179 -1.1541 -1.8987 26601TIP3 H241313 5.809 7.497 10.660 -0.6061 0.0363 -0.5377 26602TIP3 OH241314 2.518 5.115 2.275 0.4254 -0.5164 0.6202 26602TIP3 H141315 2.576 5.039 2.274 1.4528 0.2551 0.3042 26602TIP3 H241316 2.576 5.190 2.279 -0.5740 0.2729 0.8062 26603TIP3 OH241317 8.973 5.390 2.016 -0.1591 0.2814 0.1936 26603TIP3 H141318 8.923 5.404 1.935 -1.7825 0.6136 1.2015 26603TIP3 H241319 8.944 5.305 2.048 2.0378 -0.8357 -0.6006 26604TIP3 OH241320 3.325 0.055 2.651 0.6074 -0.9432 -0.6127 26604TIP3 H141321 3.273 0.007 2.715 0.9072 0.7166 0.9538 26604TIP3 H241322 3.412 0.062 2.691 0.9216 -0.2481 -1.3988 26605TIP3 OH241323 11.008 6.645 0.881 -0.3848 -0.0751 0.1185 26605TIP3 H141324 11.095 6.661 0.846 -0.3196 -3.4642 -1.7138 26605TIP3 H241325 10.950 6.697 0.826 0.3581 1.6183 0.8694 26606TIP3 OH241326 2.348 0.092 9.035 -0.1198 0.4464 -0.6275 26606TIP3 H141327 2.396 0.173 9.018 0.6128 -0.2402 -1.9559 26606TIP3 H241328 2.358 0.077 9.129 -0.7516 2.1761 -0.2522 26607TIP3 OH241329 0.851 4.294 10.074 -0.4205 -0.7318 0.0130 26607TIP3 H141330 0.881 4.237 10.003 -0.6802 0.9440 -1.5060 26607TIP3 H241331 0.798 4.237 10.130 -3.6000 -1.3770 -3.2741 26608TIP3 OH241332 6.803 8.176 8.135 0.0665 0.0467 0.1266 26608TIP3 H141333 6.838 8.214 8.215 2.2747 0.5585 -1.0083 26608TIP3 H241334 6.737 8.238 8.105 1.6400 1.6156 -0.2209 26609TIP3 OH241335 1.861 2.342 2.362 -0.4770 -0.1535 0.6324 26609TIP3 H141336 1.814 2.265 2.331 0.3055 0.2474 -1.7834 26609TIP3 H241337 1.795 2.412 2.361 -0.4744 -0.1581 -0.1194 26610TIP3 OH241338 5.902 11.142 1.828 0.4123 -0.1823 0.5346 26610TIP3 H141339 5.989 11.104 1.838 0.1911 -0.4181 1.6922 26610TIP3 H241340 5.854 11.113 1.906 -0.2803 1.0951 0.6080 26611TIP3 OH241341 1.609 3.232 2.439 -0.0355 0.0374 -0.1401 26611TIP3 H141342 1.616 3.194 2.352 -0.6569 -0.1954 -0.0959 26611TIP3 H241343 1.679 3.297 2.443 0.9779 -1.0094 -0.2629 26612TIP3 OH241344 9.964 4.944 2.807 0.6925 -0.1926 0.6411 26612TIP3 H141345 9.889 4.889 2.785 1.2708 -0.4754 -0.7405 26612TIP3 H241346 10.035 4.910 2.753 1.9429 -0.1925 2.2051 26613TIP3 OH241347 6.800 3.186 9.327 -0.5774 -0.0214 0.1568 26613TIP3 H141348 6.704 3.183 9.328 -0.5646 -1.6025 -0.8523 26613TIP3 H241349 6.827 3.141 9.406 -0.6082 3.4236 2.3502 26614TIP3 OH241350 11.143 9.186 9.611 0.0563 0.0921 0.8701 26614TIP3 H141351 11.052 9.157 9.613 0.0138 0.2168 0.7980 26614TIP3 H241352 11.184 9.133 9.543 0.0317 0.0473 0.8907 26615TIP3 OH241353 1.327 9.633 9.468 -0.3213 0.5621 -0.3404 26615TIP3 H141354 1.260 9.566 9.454 -0.9227 1.0201 0.2728 26615TIP3 H241355 1.390 9.620 9.396 1.5091 -2.9285 1.6045 26616TIP3 OH241356 0.804 8.109 1.616 0.0212 -0.4119 -0.1185 26616TIP3 H141357 0.789 8.169 1.689 0.8473 0.6033 -0.7481 26616TIP3 H241358 0.734 8.129 1.554 -0.1072 -0.5880 -0.0313 26617TIP3 OH241359 4.450 8.228 10.618 -0.1975 -0.1700 -0.6710 26617TIP3 H141360 4.450 8.182 10.703 0.3492 1.0918 0.0379 26617TIP3 H241361 4.405 8.310 10.636 0.3740 0.3312 -1.4831 26618TIP3 OH241362 11.185 2.730 8.657 -0.1979 -0.2707 -0.0542 26618TIP3 H141363 11.180 2.659 8.721 0.6864 -1.3269 -1.1190 26618TIP3 H241364 11.098 2.734 8.618 -0.9594 0.8403 1.6386 26619TIP3 OH241365 8.992 3.894 8.632 0.1370 -0.1641 -0.6465 26619TIP3 H141366 8.897 3.884 8.626 0.1521 0.1348 -1.5216 26619TIP3 H241367 9.026 3.810 8.600 0.1719 -1.1839 1.8427 26620TIP3 OH241368 6.349 1.242 3.684 -0.0316 -0.2501 0.1287 26620TIP3 H141369 6.396 1.324 3.701 -1.0863 0.4589 -0.2731 26620TIP3 H241370 6.276 1.243 3.747 0.3190 -1.2090 0.5699 26621TIP3 OH241371 2.388 11.183 7.451 -0.2757 0.3278 -0.4763 26621TIP3 H141372 2.344 11.215 7.372 0.5655 -0.1957 -1.1755 26621TIP3 H241373 2.475 11.223 7.448 0.0940 -0.4599 -0.3178 26622TIP3 OH241374 8.183 3.952 2.009 0.1527 -0.1873 -0.6362 26622TIP3 H141375 8.170 3.872 1.957 0.0971 -0.7131 0.1744 26622TIP3 H241376 8.142 4.021 1.956 -0.1698 -0.7583 -1.1538 26623TIP3 OH241377 4.861 10.608 0.794 -0.0231 -0.2639 0.0172 26623TIP3 H141378 4.932 10.588 0.732 -1.1617 -0.9630 -1.1276 26623TIP3 H241379 4.842 10.701 0.779 1.5391 0.3041 1.3226 26624TIP3 OH241380 8.225 7.618 8.868 0.1516 -0.3171 0.1678 26624TIP3 H141381 8.173 7.539 8.882 0.1785 -0.0687 1.8939 26624TIP3 H241382 8.293 7.615 8.936 2.3269 -0.5279 -1.9176 26625TIP3 OH241383 0.731 10.805 3.504 0.2115 0.2241 -0.6537 26625TIP3 H141384 0.682 10.884 3.524 -1.7603 -1.1643 0.3764 26625TIP3 H241385 0.687 10.767 3.428 -0.7044 -1.2864 0.5690 26626TIP3 OH241386 0.599 9.895 9.508 0.0917 -0.6928 0.4201 26626TIP3 H141387 0.563 9.918 9.423 0.7847 0.3418 0.3839 26626TIP3 H241388 0.524 9.863 9.559 -1.0276 1.8937 0.5240 26627TIP3 OH241389 2.918 8.289 7.886 0.0168 -0.3090 -0.4002 26627TIP3 H141390 2.971 8.333 7.951 0.2465 -2.7491 1.1789 26627TIP3 H241391 2.836 8.338 7.885 1.5517 2.4588 -1.6312 26628TIP3 OH241392 6.880 10.290 10.816 0.2197 -0.2770 0.1900 26628TIP3 H141393 6.922 10.204 10.812 -1.2955 -1.0142 -1.3107 26628TIP3 H241394 6.786 10.271 10.823 -0.0742 1.2800 0.9206 26629TIP3 OH241395 10.806 1.221 0.539 -0.2534 0.0007 0.1887 26629TIP3 H141396 10.727 1.253 0.496 0.2017 -0.1097 -0.7406 26629TIP3 H241397 10.876 1.231 0.474 0.0221 -2.3620 0.0272 26630TIP3 OH241398 5.463 4.201 7.724 -0.3374 0.5687 0.0094 26630TIP3 H141399 5.457 4.115 7.764 0.0122 1.0572 1.1401 26630TIP3 H241400 5.548 4.235 7.753 0.2358 0.6873 -1.6731 26631TIP3 OH241401 0.946 7.286 9.581 -0.8290 0.3290 -0.2421 26631TIP3 H141402 0.928 7.341 9.505 -1.0130 1.0901 0.3318 26631TIP3 H241403 0.974 7.348 9.649 -1.9856 -0.1651 0.7276 26632TIP3 OH241404 2.771 4.612 0.954 0.3023 -0.0539 -0.0365 26632TIP3 H141405 2.759 4.689 1.010 1.9402 0.7916 -0.7893 26632TIP3 H241406 2.700 4.618 0.890 0.2102 0.6356 0.1221 26633TIP3 OH241407 6.241 4.164 10.974 -1.1344 0.4100 0.3101 26633TIP3 H141408 6.273 4.223 11.042 0.4740 1.0188 -0.9169 26633TIP3 H241409 6.307 4.168 10.905 -0.4762 -3.4632 0.4661 26634TIP3 OH241410 10.507 8.762 3.204 -0.0085 0.9522 0.4708 26634TIP3 H141411 10.591 8.754 3.250 0.0335 -1.9838 0.0439 26634TIP3 H241412 10.442 8.729 3.266 -0.4450 0.4524 -0.2369 26635TIP3 OH241413 3.321 4.228 1.008 -0.1126 0.4071 0.0118 26635TIP3 H141414 3.225 4.225 1.005 -0.1018 0.2019 -0.1963 26635TIP3 H241415 3.341 4.298 1.069 -0.4208 -1.1037 1.9717 26636TIP3 OH241416 2.479 6.150 1.608 0.0214 -0.0228 0.4750 26636TIP3 H141417 2.454 6.123 1.520 0.0287 1.9919 -0.2092 26636TIP3 H241418 2.436 6.235 1.619 1.2864 0.4815 1.8009 26637TIP3 OH241419 9.106 2.833 10.110 0.1538 0.5748 0.2124 26637TIP3 H141420 9.066 2.840 10.197 0.7419 0.7421 0.4703 26637TIP3 H241421 9.148 2.918 10.096 -0.2928 0.7017 -0.4148 26638TIP3 OH241422 1.079 4.428 10.116 -0.7594 0.2429 0.2880 26638TIP3 H141423 1.002 4.373 10.100 -0.3907 -0.5051 0.9976 26638TIP3 H241424 1.151 4.381 10.074 -0.7032 0.9879 -0.4547 26639TIP3 OH241425 3.531 3.075 9.315 0.0353 0.0624 -0.4751 26639TIP3 H141426 3.624 3.094 9.322 -0.0136 0.4413 -0.8304 26639TIP3 H241427 3.516 3.005 9.378 0.7391 -0.6616 -1.1014 26640TIP3 OH241428 10.363 3.041 10.559 -0.7803 0.0421 0.1560 26640TIP3 H141429 10.332 2.970 10.615 -1.6302 -1.0935 -1.6821 26640TIP3 H241430 10.426 3.088 10.613 -0.8520 -1.5624 1.7257 26641TIP3 OH241431 3.489 4.401 3.309 0.2942 0.3955 -0.3608 26641TIP3 H141432 3.477 4.477 3.364 -1.2835 0.7159 -1.0958 26641TIP3 H241433 3.583 4.401 3.288 1.0695 -0.0654 2.6871 26642TIP3 OH241434 9.623 8.892 1.115 -0.0061 0.4545 0.3030 26642TIP3 H141435 9.529 8.879 1.102 -0.0251 1.8629 -1.3642 26642TIP3 H241436 9.660 8.881 1.027 1.7256 -2.3116 1.2622 26643TIP3 OH241437 7.924 0.004 8.342 0.4734 -0.4469 0.1530 26643TIP3 H141438 7.852 12.142 8.397 0.6770 -1.9512 -0.3496 26643TIP3 H241439 7.994 0.025 8.404 0.0193 -0.1520 0.5728 26644TIP3 OH241440 0.317 6.222 10.837 -0.3336 -0.2218 0.3729 26644TIP3 H141441 0.264 6.258 10.908 0.5440 -1.1524 1.5420 26644TIP3 H241442 0.385 6.170 10.881 0.8029 -0.0744 -1.1073 26645TIP3 OH241443 9.108 2.251 1.223 0.1973 -0.1202 -0.4080 26645TIP3 H141444 9.149 2.167 1.202 2.2611 0.2374 1.6933 26645TIP3 H241445 9.174 2.316 1.196 -0.7917 0.7672 -0.7418 26646TIP3 OH241446 12.117 9.150 8.145 -0.0415 -0.1816 0.4007 26646TIP3 H141447 12.070 9.126 8.065 -0.1676 0.2555 0.3445 26646TIP3 H241448 0.025 9.091 8.147 -0.8116 -1.1908 0.7154 26647TIP3 OH241449 11.717 11.691 1.729 -0.4882 -0.2217 0.1516 26647TIP3 H141450 11.652 11.706 1.659 2.0345 3.6348 -1.6780 26647TIP3 H241451 11.799 11.676 1.682 0.9304 0.4156 2.3076 26648TIP3 OH241452 4.597 2.961 10.146 0.3118 0.2047 0.9226 26648TIP3 H141453 4.522 2.948 10.205 0.4470 1.8611 1.4882 26648TIP3 H241454 4.578 3.043 10.101 1.4825 0.2978 0.5760 26649TIP3 OH241455 8.982 1.828 2.475 -0.4048 0.2778 0.1022 26649TIP3 H141456 8.951 1.853 2.387 -0.0459 0.7849 0.1125 26649TIP3 H241457 8.904 1.833 2.530 -0.5294 0.4648 -0.0878 26650TIP3 OH241458 6.176 7.849 3.607 0.2563 0.2658 -0.3600 26650TIP3 H141459 6.156 7.812 3.694 -1.1033 1.4650 -0.1031 26650TIP3 H241460 6.214 7.777 3.558 0.0661 -0.7432 0.9117 26651TIP3 OH241461 4.145 0.529 7.980 0.1522 -0.3624 0.0277 26651TIP3 H141462 4.128 0.552 7.888 2.2097 1.3247 -0.0079 26651TIP3 H241463 4.215 0.464 7.976 -0.4792 -1.0840 0.4036 26652TIP3 OH241464 7.346 0.913 8.073 0.1999 0.0105 0.0540 26652TIP3 H141465 7.387 0.885 7.991 -0.7950 0.7204 -0.7198 26652TIP3 H241466 7.415 0.958 8.120 0.3931 1.0395 -1.1490 26653TIP3 OH241467 8.138 7.860 10.013 0.2840 0.5725 -0.1097 26653TIP3 H141468 8.114 7.845 10.104 -0.4887 -1.4530 -0.6016 26653TIP3 H241469 8.215 7.916 10.017 -0.3609 1.4024 1.7397 26654TIP3 OH241470 5.296 2.444 2.614 0.2954 -0.3158 -0.4458 26654TIP3 H141471 5.334 2.504 2.550 1.1290 -0.1044 0.2249 26654TIP3 H241472 5.370 2.411 2.664 -0.3047 -0.6988 0.2239 26655TIP3 OH241473 11.619 3.976 10.592 -0.4801 -0.2395 0.6819 26655TIP3 H141474 11.681 3.910 10.622 0.1819 -0.0611 -0.2325 26655TIP3 H241475 11.548 3.926 10.553 0.1970 -0.4321 -0.3470 26656TIP3 OH241476 1.920 11.136 9.942 0.4197 -0.0439 -0.2571 26656TIP3 H141477 1.947 11.099 9.858 -2.8626 0.2154 -1.5836 26656TIP3 H241478 1.927 11.230 9.930 -0.1756 -0.0026 -0.3133 26657TIP3 OH241479 9.137 4.556 8.441 0.2300 0.3813 -0.1158 26657TIP3 H141480 9.070 4.504 8.397 0.5154 -0.8931 0.8975 26657TIP3 H241481 9.108 4.560 8.532 1.6844 -0.5439 0.4303 26658TIP3 OH241482 9.360 11.011 8.049 0.0161 -0.2089 0.2090 26658TIP3 H141483 9.369 10.921 8.018 4.6958 -0.1498 0.6120 26658TIP3 H241484 9.316 11.003 8.134 0.0370 -2.0580 0.0742 26659TIP3 OH241485 3.654 3.073 9.990 -0.0161 -0.2134 -0.1014 26659TIP3 H141486 3.602 3.041 9.917 -0.4230 -2.3930 1.0554 26659TIP3 H241487 3.710 3.000 10.014 -0.3100 0.1993 2.1135 26660TIP3 OH241488 6.020 4.822 9.991 0.0318 -0.3293 -0.2045 26660TIP3 H141489 5.929 4.840 9.968 0.1292 -0.0345 -0.3637 26660TIP3 H241490 6.038 4.880 10.065 0.8791 1.5649 -1.8291 26661TIP3 OH241491 11.252 1.866 9.208 -1.2636 0.1898 0.1359 26661TIP3 H141492 11.258 1.961 9.199 -0.3463 0.0936 -0.4343 26661TIP3 H241493 11.240 1.833 9.119 1.4424 -0.3840 -0.1069 26662TIP3 OH241494 5.335 11.193 0.310 -0.1050 0.0481 0.6203 26662TIP3 H141495 5.422 11.216 0.278 -0.0031 0.4847 1.1861 26662TIP3 H241496 5.282 11.270 0.292 -0.5565 -0.4777 -0.3592 26663TIP3 OH241497 3.921 12.033 8.398 0.1430 0.1762 0.1775 26663TIP3 H141498 3.912 12.102 8.333 -0.6497 0.2278 0.3357 26663TIP3 H241499 4.016 12.022 8.408 0.3209 2.0066 0.9575 26664TIP3 OH241500 6.148 8.132 1.647 0.6812 -0.5941 0.2498 26664TIP3 H141501 6.195 8.054 1.618 1.9101 0.5721 -1.0199 26664TIP3 H241502 6.186 8.153 1.732 0.7755 -0.9972 0.3110 26665TIP3 OH241503 1.468 9.302 9.672 0.6966 -0.0417 0.0280 26665TIP3 H141504 1.546 9.296 9.728 0.0170 -1.6604 0.8782 26665TIP3 H241505 1.407 9.238 9.709 -0.1334 -0.5386 -2.0470 26666TIP3 OH241506 3.925 8.195 7.631 -0.8263 -0.0783 0.3224 26666TIP3 H141507 4.003 8.193 7.575 -1.4773 -0.1860 -0.6013 26666TIP3 H241508 3.856 8.232 7.575 -1.3088 0.5521 1.3025 26667TIP3 OH241509 8.757 10.268 9.449 0.6985 0.3044 0.0042 26667TIP3 H141510 8.698 10.193 9.444 -0.8582 1.5272 -1.5867 26667TIP3 H241511 8.843 10.233 9.424 -0.1093 -0.8566 -1.2829 26668TIP3 OH241512 6.521 8.116 8.303 -0.0183 0.1839 -0.6744 26668TIP3 H141513 6.542 8.044 8.361 -1.3714 -0.8827 -1.4470 26668TIP3 H241514 6.491 8.186 8.361 -0.2272 -0.4378 -0.0240 26669TIP3 OH241515 4.052 2.140 2.857 0.3769 -0.0238 0.4143 26669TIP3 H141516 4.137 2.185 2.851 0.5522 -0.5555 -2.0068 26669TIP3 H241517 3.988 2.210 2.860 0.7805 0.4132 -0.7107 26670TIP3 OH241518 10.805 5.195 8.825 -0.1470 0.5070 -0.1143 26670TIP3 H141519 10.710 5.196 8.815 0.0108 -0.8805 -2.3205 26670TIP3 H241520 10.838 5.162 8.741 2.2191 -0.2030 1.0120 26671TIP3 OH241521 6.383 9.763 0.940 0.3069 0.1084 0.0557 26671TIP3 H141522 6.426 9.734 1.021 -0.6140 -0.3516 0.3854 26671TIP3 H241523 6.456 9.781 0.880 0.9687 -0.9296 0.5132 26672TIP3 OH241524 5.788 6.095 3.024 -0.5524 -0.3073 -0.4209 26672TIP3 H141525 5.792 6.114 3.118 -0.8261 0.4691 -0.5641 26672TIP3 H241526 5.878 6.073 3.001 0.2605 2.7547 -0.6299 26673TIP3 OH241527 2.105 1.307 10.008 -0.3918 -0.0217 0.3117 26673TIP3 H141528 2.052 1.278 9.934 1.0029 0.0179 -0.7394 26673TIP3 H241529 2.070 1.394 10.029 0.0036 0.5094 -1.1260 26674TIP3 OH241530 4.870 9.564 3.395 0.3563 0.0390 0.1459 26674TIP3 H141531 4.796 9.584 3.338 0.0860 -1.1541 0.0335 26674TIP3 H241532 4.837 9.578 3.484 0.6075 1.3675 0.0489 26675TIP3 OH241533 0.959 9.481 10.381 -0.0889 -0.2556 -0.3102 26675TIP3 H141534 0.984 9.569 10.354 -0.7983 -0.0593 -0.3407 26675TIP3 H241535 0.936 9.436 10.300 -0.7374 -0.1399 -0.1960 26676TIP3 OH241536 11.209 5.837 0.306 -0.2262 0.0732 -0.4646 26676TIP3 H141537 11.145 5.908 0.302 -0.3152 -0.0304 -1.0130 26676TIP3 H241538 11.232 5.829 0.398 1.1365 2.0427 -0.5600 26677TIP3 OH241539 5.448 1.354 9.780 0.6823 -0.3004 0.4312 26677TIP3 H141540 5.423 1.281 9.837 -0.3711 -0.0737 0.2895 26677TIP3 H241541 5.377 1.358 9.715 1.5315 -0.1481 -0.5012 26678TIP3 OH241542 3.377 7.545 10.239 -0.1015 -0.9968 -0.7079 26678TIP3 H141543 3.295 7.525 10.285 -1.4121 -0.2817 -2.5958 26678TIP3 H241544 3.369 7.637 10.215 0.7649 -1.1966 -1.8523 26679TIP3 OH241545 7.634 0.656 10.868 -0.0779 0.3174 -0.4522 26679TIP3 H141546 7.635 0.574 10.819 2.6156 0.0106 -0.0579 26679TIP3 H241547 7.668 0.632 10.955 -1.6203 1.4297 0.5022 26680TIP3 OH241548 8.264 8.787 10.112 -0.0003 0.4755 0.4531 26680TIP3 H141549 8.189 8.797 10.053 0.2259 0.0667 0.0922 26680TIP3 H241550 8.337 8.765 10.055 -0.4714 -3.4852 1.0714 26681TIP3 OH241551 1.890 5.662 9.381 -0.1678 0.3568 0.1641 26681TIP3 H141552 1.981 5.632 9.376 -0.2431 0.2027 -0.3195 26681TIP3 H241553 1.849 5.628 9.301 -1.4299 -2.1925 1.7449 26682TIP3 OH241554 5.815 0.729 4.210 -0.1647 0.0626 -0.1261 26682TIP3 H141555 5.748 0.782 4.167 -0.0041 -0.2184 -0.7302 26682TIP3 H241556 5.789 0.639 4.192 1.0871 -0.0590 -1.5272 26683TIP3 OH241557 11.499 2.835 10.931 -0.2362 0.0777 0.4061 26683TIP3 H141558 11.445 2.756 10.924 2.8227 -2.0710 -1.1412 26683TIP3 H241559 11.551 2.821 11.010 0.9379 0.1378 -0.3471 26684TIP3 OH241560 0.741 3.312 8.770 0.3251 0.2396 0.2962 26684TIP3 H141561 0.747 3.261 8.851 0.5760 1.5881 1.1440 26684TIP3 H241562 0.681 3.383 8.791 -1.4984 -0.6749 -1.4277 26685TIP3 OH241563 7.009 4.040 2.394 -0.7943 0.0465 -0.0200 26685TIP3 H141564 6.955 3.965 2.418 0.0121 -0.6864 -0.4547 26685TIP3 H241565 7.071 4.050 2.466 -0.3542 -0.2359 -0.3582 26686TIP3 OH241566 7.989 7.059 1.059 -0.0840 -0.2319 -0.2104 26686TIP3 H141567 8.018 7.146 1.088 -2.3053 1.0934 -1.6494 26686TIP3 H241568 7.916 7.077 1.001 -1.6999 -3.1721 0.7353 26687TIP3 OH241569 0.761 11.839 10.691 -0.2316 0.5495 0.2894 26687TIP3 H141570 0.670 11.830 10.662 -0.2427 1.5911 -0.0251 26687TIP3 H241571 0.771 11.770 10.757 -0.8408 -0.4481 -0.6254 26688TIP3 OH241572 11.202 8.927 10.063 0.2373 -0.4137 0.4242 26688TIP3 H141573 11.271 8.987 10.089 -0.0192 -0.1940 0.5950 26688TIP3 H241574 11.141 8.925 10.137 -1.8833 2.2315 -1.0893 26689TIP3 OH241575 6.518 11.988 2.091 -0.2190 0.1411 0.2678 26689TIP3 H141576 6.588 11.939 2.134 -0.4859 0.0079 0.5594 26689TIP3 H241577 6.443 11.928 2.093 0.0809 -0.3298 -1.4565 26690TIP3 OH241578 5.591 3.120 3.291 -0.0256 0.3491 -0.3743 26690TIP3 H141579 5.515 3.097 3.237 0.0505 -1.0100 0.0512 26690TIP3 H241580 5.617 3.207 3.261 -2.1442 1.1319 -0.0941 26691TIP3 OH241581 3.250 4.065 8.427 -0.3815 0.2514 0.2317 26691TIP3 H141582 3.220 4.137 8.483 -1.1293 0.9197 -0.9749 26691TIP3 H241583 3.340 4.089 8.404 0.7718 -1.1471 2.8713 26692TIP3 OH241584 0.484 11.603 0.535 -0.5206 0.1902 0.2360 26692TIP3 H141585 0.451 11.565 0.454 -3.9014 0.4323 1.3598 26692TIP3 H241586 0.520 11.529 0.584 -3.2300 -0.9469 0.6441 26693TIP3 OH241587 6.347 3.912 10.421 0.1576 -0.3079 -0.4356 26693TIP3 H141588 6.419 3.942 10.365 -0.6754 0.9367 -0.8817 26693TIP3 H241589 6.349 3.816 10.414 0.6081 -0.2128 -1.9268 26694TIP3 OH241590 11.262 10.997 3.094 0.1189 -0.0067 0.0189 26694TIP3 H141591 11.263 10.993 3.190 2.2204 0.0030 0.0273 26694TIP3 H241592 11.279 10.907 3.067 3.0535 0.5260 -0.2469 26695TIP3 OH241593 0.641 11.899 7.510 -0.0846 -0.4562 0.0170 26695TIP3 H141594 0.557 11.890 7.464 0.7186 -0.0430 -1.6034 26695TIP3 H241595 0.671 11.987 7.488 1.0256 -0.7871 0.1447 26696TIP3 OH241596 0.363 6.370 2.314 0.1807 -0.2735 0.3169 26696TIP3 H141597 0.385 6.461 2.334 -1.0927 0.0228 0.4947 26696TIP3 H241598 0.370 6.363 2.219 -0.4130 0.2283 0.2275 26697TIP3 OH241599 10.681 10.838 7.573 -0.4726 0.2200 -0.2503 26697TIP3 H141600 10.758 10.895 7.562 0.3796 -1.1081 -1.5912 26697TIP3 H241601 10.607 10.893 7.549 0.0782 1.4366 0.7345 26698TIP3 OH241602 4.354 0.045 8.425 -0.9815 -0.5373 0.1406 26698TIP3 H141603 4.421 0.107 8.397 -1.2242 -0.5821 -0.5593 26698TIP3 H241604 4.400 12.152 8.484 -0.7895 0.4201 1.0060 26699TIP3 OH241605 3.540 11.768 1.149 -0.2399 -0.5264 0.1127 26699TIP3 H141606 3.569 11.698 1.208 1.1676 0.6162 0.8289 26699TIP3 H241607 3.503 11.722 1.074 1.5251 -2.0680 0.1227 26700TIP3 OH241608 8.550 3.789 8.901 0.3217 -0.0360 -0.0225 26700TIP3 H141609 8.546 3.695 8.918 0.0071 0.3342 2.1793 26700TIP3 H241610 8.589 3.826 8.980 -1.1493 1.8674 -0.1372 26701TIP3 OH241611 11.943 6.364 10.832 -0.1585 -0.2365 0.4683 26701TIP3 H141612 11.882 6.369 10.759 -0.6089 0.8724 0.9047 26701TIP3 H241613 11.979 6.275 10.827 -1.5751 -0.8133 0.0154 26702TIP3 OH241614 9.456 6.690 0.967 -0.2894 -0.2133 0.3029 26702TIP3 H141615 9.536 6.724 0.926 0.0515 0.2319 1.3133 26702TIP3 H241616 9.415 6.767 1.007 -1.9420 -0.1672 -1.3147 26703TIP3 OH241617 2.700 4.905 2.296 -0.5106 0.0665 0.1068 26703TIP3 H141618 2.664 4.816 2.302 0.0035 -0.5906 -3.7983 26703TIP3 H241619 2.785 4.894 2.252 0.0129 2.4288 0.3775 26704TIP3 OH241620 10.814 3.858 8.015 0.3602 0.1052 0.2502 26704TIP3 H141621 10.776 3.907 7.942 2.6097 1.3135 -0.1927 26704TIP3 H241622 10.862 3.786 7.974 0.2710 -0.1957 0.6621 26705TIP3 OH241623 6.247 9.547 10.318 0.6338 0.2640 0.4744 26705TIP3 H141624 6.279 9.629 10.279 -0.4894 0.8517 0.7324 26705TIP3 H241625 6.253 9.482 10.248 1.8229 0.4925 0.3552 26706TIP3 OH241626 4.699 3.978 2.070 0.8387 -0.2578 0.1926 26706TIP3 H141627 4.610 3.994 2.099 1.0219 0.5589 0.3281 26706TIP3 H241628 4.689 3.929 1.988 0.3246 -2.6016 1.5756 26707TIP3 OH241629 8.568 8.679 2.143 -0.4379 -0.1454 0.1812 26707TIP3 H141630 8.558 8.593 2.103 -1.0077 -0.4157 0.8865 26707TIP3 H241631 8.493 8.729 2.111 0.7986 0.6680 -1.6157 26708TIP3 OH241632 5.750 0.374 10.642 0.5292 -0.0244 -0.1617 26708TIP3 H141633 5.796 0.291 10.654 0.8625 0.3278 1.0555 26708TIP3 H241634 5.739 0.409 10.730 -0.1117 0.9607 -0.6157 26709TIP3 OH241635 7.130 4.038 10.720 0.1481 0.2329 0.1241 26709TIP3 H141636 7.218 4.055 10.752 -0.1775 2.3691 0.0551 26709TIP3 H241637 7.077 4.027 10.798 0.4742 -1.3029 0.1653 26710TIP3 OH241638 7.275 8.704 1.874 -0.1337 -0.1676 -0.2048 26710TIP3 H141639 7.369 8.684 1.875 -0.1309 -0.2263 1.3827 26710TIP3 H241640 7.248 8.693 1.965 -1.3915 1.2350 -0.3736 26711TIP3 OH241641 0.908 0.025 2.231 0.4490 0.2231 0.0440 26711TIP3 H141642 0.909 0.099 2.292 -1.0171 0.2192 0.1024 26711TIP3 H241643 0.996 12.154 2.239 0.4384 0.4901 1.8255 26712TIP3 OH241644 4.008 4.648 1.421 -0.0641 -0.3004 0.2216 26712TIP3 H141645 4.030 4.727 1.373 4.8883 0.3152 2.8670 26712TIP3 H241646 3.971 4.679 1.504 0.3301 -0.8213 0.6009 26713TIP3 OH241647 1.731 12.089 10.420 -0.4279 0.3373 0.3031 26713TIP3 H141648 1.802 12.151 10.404 -1.6419 1.9854 1.0570 26713TIP3 H241649 1.685 12.084 10.337 0.7569 -1.0897 -0.3296 26714TIP3 OH241650 11.080 10.767 7.306 -0.4815 -0.0433 0.1378 26714TIP3 H141651 11.165 10.773 7.349 -0.8671 0.9011 0.8056 26714TIP3 H241652 11.039 10.852 7.322 -0.7163 0.2845 -1.9651 26715TIP3 OH241653 1.415 9.532 9.947 0.2123 -0.2160 -0.7709 26715TIP3 H141654 1.459 9.507 10.029 1.0666 2.2122 -0.3885 26715TIP3 H241655 1.403 9.627 9.955 -2.8900 -0.3942 -1.9887 26716TIP3 OH241656 3.347 5.110 1.973 0.0746 -0.4700 -0.2119 26716TIP3 H141657 3.322 5.042 2.035 -0.7204 -0.6075 -0.6709 26716TIP3 H241658 3.275 5.113 1.910 0.7134 -0.1093 -0.9446 26717TIP3 OH241659 9.644 10.000 1.254 -0.2214 -0.0723 -0.4754 26717TIP3 H141660 9.560 9.954 1.257 -0.3574 0.1379 3.2361 26717TIP3 H241661 9.704 9.945 1.304 0.9076 1.4196 -0.1162 26718TIP3 OH241662 7.142 4.776 1.496 0.0762 -0.0980 -0.2695 26718TIP3 H141663 7.075 4.824 1.447 -0.1181 0.8942 0.9241 26718TIP3 H241664 7.221 4.829 1.487 -0.0139 0.1994 0.6545 26719TIP3 OH241665 2.338 10.972 8.862 -0.0662 -0.1016 -0.1297 26719TIP3 H141666 2.389 11.005 8.788 0.1797 2.5033 1.0725 26719TIP3 H241667 2.401 10.923 8.915 0.4366 0.3336 -0.3096 26720TIP3 OH241668 11.639 7.682 9.812 -0.1453 0.0553 -0.2853 26720TIP3 H141669 11.580 7.741 9.766 -0.0921 0.0284 -0.3877 26720TIP3 H241670 11.709 7.738 9.845 -0.4469 0.1552 0.2046 26721TIP3 OH241671 10.571 5.014 7.576 -0.4780 -0.2230 0.6638 26721TIP3 H141672 10.491 5.013 7.524 -0.1956 -0.9669 0.2292 26721TIP3 H241673 10.605 4.925 7.570 0.6581 0.2060 0.4116 26722TIP3 OH241674 9.828 6.541 0.411 0.1114 -0.1234 0.1242 26722TIP3 H141675 9.906 6.580 0.451 0.3694 -1.4402 0.9687 26722TIP3 H241676 9.859 6.507 0.327 0.1314 0.4841 -0.1232 26723TIP3 OH241677 4.391 10.410 9.868 -0.3896 0.2815 0.0482 26723TIP3 H141678 4.323 10.455 9.918 -0.1672 0.2488 0.3827 26723TIP3 H241679 4.383 10.319 9.895 -0.6316 0.1705 -0.3920 26724TIP3 OH241680 11.790 11.829 9.243 -0.4927 -0.7044 -0.5748 26724TIP3 H141681 11.862 11.885 9.213 -0.2134 -0.4654 0.4922 26724TIP3 H241682 11.820 11.794 9.327 -2.3932 1.0684 0.9864 26725TIP3 OH241683 11.032 1.668 1.792 -0.3434 -0.2363 -0.7776 26725TIP3 H141684 11.032 1.586 1.744 2.3743 -0.2468 -0.8634 26725TIP3 H241685 11.120 1.677 1.827 -1.3353 1.2689 1.6899 26726TIP3 OH241686 0.850 5.852 10.357 0.2379 -0.1809 -0.1465 26726TIP3 H141687 0.836 5.904 10.278 0.8206 1.0318 0.5284 26726TIP3 H241688 0.785 5.782 10.352 -0.8750 0.8707 -0.8525 26727TIP3 OH241689 9.807 6.452 7.659 -0.1361 -0.1569 -0.0888 26727TIP3 H141690 9.882 6.489 7.706 0.2440 -0.0524 -0.7671 26727TIP3 H241691 9.819 6.480 7.568 -0.8357 -0.3993 -0.2647 26728TIP3 OH241692 11.617 7.599 7.968 -0.2310 0.0851 -0.0099 26728TIP3 H141693 11.583 7.520 8.009 -2.4619 -0.2568 -2.2375 26728TIP3 H241694 11.711 7.596 7.984 -0.3148 -2.7208 0.4968 26729TIP3 OH241695 4.747 7.245 2.857 0.0181 -0.2822 0.2343 26729TIP3 H141696 4.826 7.193 2.874 0.3555 0.2345 0.2659 26729TIP3 H241697 4.679 7.203 2.909 0.2406 -0.8086 0.1097 26730TIP3 OH241698 4.456 12.161 8.792 0.5551 0.3677 -0.0459 26730TIP3 H141699 4.445 0.088 8.807 1.3503 0.4444 0.1058 26730TIP3 H241700 4.446 12.150 8.698 1.7643 0.8116 -0.2490 26731TIP3 OH241701 5.346 4.483 3.806 -0.2014 0.1339 0.6392 26731TIP3 H141702 5.263 4.516 3.838 0.4978 2.8489 -0.0855 26731TIP3 H241703 5.394 4.457 3.885 -1.0195 0.3150 1.2037 26732TIP3 OH241704 11.030 5.694 8.009 -0.0092 -0.3467 0.2470 26732TIP3 H141705 11.098 5.746 7.966 0.0432 0.0588 0.8199 26732TIP3 H241706 10.970 5.670 7.938 -1.7009 2.9918 0.3604 26733TIP3 OH241707 3.056 7.930 0.861 -0.1457 0.3587 -0.2736 26733TIP3 H141708 2.986 7.989 0.888 0.8079 1.1746 0.5452 26733TIP3 H241709 3.136 7.981 0.875 0.8170 -1.4690 1.5260 26734TIP3 OH241710 11.313 4.077 7.297 -0.2684 0.6398 0.6468 26734TIP3 H141711 11.335 4.170 7.298 -1.8051 1.0781 2.9762 26734TIP3 H241712 11.229 4.072 7.252 0.8887 0.0006 -1.5557 26735TIP3 OH241713 7.027 5.292 8.759 -0.1293 -0.6907 -0.2150 26735TIP3 H141714 6.970 5.355 8.714 -0.7863 -1.1448 -0.0328 26735TIP3 H241715 7.043 5.223 8.694 0.7377 -0.2614 -0.4741 26736TIP3 OH241716 12.165 1.081 8.260 0.1988 0.2711 0.3043 26736TIP3 H141717 0.020 1.157 8.206 0.3365 0.9800 1.3398 26736TIP3 H241718 0.080 1.038 8.278 0.5403 1.5926 2.2051 26737TIP3 OH241719 6.481 5.365 10.539 0.1901 0.0400 0.6040 26737TIP3 H141720 6.401 5.389 10.491 1.0028 1.6669 -0.0155 26737TIP3 H241721 6.515 5.289 10.491 0.3474 0.9020 -0.6946 26738TIP3 OH241722 2.648 7.896 0.801 0.2234 -0.8816 -0.8569 26738TIP3 H141723 2.660 7.808 0.837 0.8769 0.0085 1.2214 26738TIP3 H241724 2.627 7.881 0.709 1.9543 -3.1701 -0.9737 26739TIP3 OH241725 3.119 1.482 9.897 -0.2212 0.0790 -0.0703 26739TIP3 H141726 3.061 1.446 9.965 0.9065 -0.6791 0.5197 26739TIP3 H241727 3.150 1.565 9.934 -1.1647 0.6564 -0.5314 26740TIP3 OH241728 8.984 2.479 9.903 0.1966 0.3566 -0.9911 26740TIP3 H141729 8.952 2.457 9.816 -0.1667 -3.5173 -0.1042 26740TIP3 H241730 9.052 2.413 9.921 -0.1591 0.6117 1.8543 26741TIP3 OH241731 5.288 8.928 8.730 0.5818 0.9574 0.0578 26741TIP3 H141732 5.257 8.837 8.735 0.5829 1.0149 1.5492 26741TIP3 H241733 5.209 8.980 8.717 0.4447 0.8358 0.3980 26742TIP3 OH241734 2.340 1.219 0.320 -0.5219 0.0856 -0.4402 26742TIP3 H141735 2.335 1.148 0.383 -1.5219 -1.3436 -2.0499 26742TIP3 H241736 2.260 1.211 0.268 0.2330 1.2360 -1.8610 26743TIP3 OH241737 7.685 3.541 8.421 -0.1949 -0.3684 -0.4295 26743TIP3 H141738 7.678 3.622 8.470 0.5262 -0.8126 0.4455 26743TIP3 H241739 7.779 3.525 8.414 -0.2610 -2.8458 2.4224 26744TIP3 OH241740 4.172 11.098 9.704 0.6555 -0.1266 0.1067 26744TIP3 H141741 4.108 11.057 9.645 1.8415 0.1721 -1.4340 26744TIP3 H241742 4.230 11.147 9.647 0.8477 1.6057 1.6959 26745TIP3 OH241743 9.171 4.768 2.732 0.2911 -0.4162 -0.6334 26745TIP3 H141744 9.090 4.754 2.684 -0.4475 0.9693 0.1502 26745TIP3 H241745 9.173 4.863 2.749 2.3561 -0.3232 -1.1328 26746TIP3 OH241746 8.198 3.805 0.994 -0.5589 0.0852 -0.1677 26746TIP3 H141747 8.199 3.833 0.903 -0.3625 -2.5467 -1.0821 26746TIP3 H241748 8.115 3.838 1.029 -1.5730 -0.5268 -1.9147 26747TIP3 OH241749 9.063 1.511 2.992 0.3727 -0.3990 -0.1311 26747TIP3 H141750 9.107 1.582 3.037 1.7124 -0.4995 -1.2074 26747TIP3 H241751 9.083 1.433 3.044 -0.3352 -0.1408 0.5443 26748TIP3 OH241752 5.419 11.935 11.020 -0.8445 0.2727 0.0703 26748TIP3 H141753 5.394 11.883 10.943 -1.0852 1.0169 -0.3740 26748TIP3 H241754 5.339 11.985 11.041 -0.3316 1.2179 -0.1538 26749TIP3 OH241755 4.529 1.208 2.133 0.0791 0.3215 0.5325 26749TIP3 H141756 4.475 1.145 2.085 0.7086 -1.5586 2.1935 26749TIP3 H241757 4.495 1.294 2.106 -0.5458 -0.6489 -2.1144 26750TIP3 OH241758 0.951 5.506 2.948 0.2473 0.6897 0.1960 26750TIP3 H141759 0.952 5.518 3.043 0.6657 -0.4510 0.3477 26750TIP3 H241760 0.879 5.445 2.932 1.3349 -0.5815 -0.0125 26751TIP3 OH241761 11.298 2.083 2.526 -0.4620 0.4577 -0.0149 26751TIP3 H141762 11.270 2.007 2.577 -0.0340 1.2207 1.4185 26751TIP3 H241763 11.347 2.046 2.453 1.5520 -0.6353 1.7677 26752TIP3 OH241764 0.324 5.127 7.897 0.0055 0.1676 -0.7979 26752TIP3 H141765 0.293 5.067 7.828 1.8294 -0.3270 -1.2284 26752TIP3 H241766 0.355 5.069 7.966 2.2953 0.5550 -1.4382 26753TIP3 OH241767 9.745 1.798 3.345 -0.0458 -0.1749 -0.1023 26753TIP3 H141768 9.827 1.795 3.394 -1.3500 0.8629 2.3128 26753TIP3 H241769 9.677 1.785 3.410 -1.8829 0.6187 -1.7490 26754TIP3 OH241770 8.003 9.551 9.580 0.6102 0.3223 0.4727 26754TIP3 H141771 7.917 9.530 9.615 0.6564 0.4108 0.6419 26754TIP3 H241772 7.987 9.622 9.517 0.6713 0.9953 1.1947 26755TIP3 OH241773 8.103 5.896 9.340 0.0381 -0.2186 -0.2123 26755TIP3 H141774 8.113 5.930 9.251 0.7863 0.7431 0.2169 26755TIP3 H241775 8.187 5.852 9.358 -0.4156 -1.1405 -0.2637 26756TIP3 OH241776 4.600 5.579 6.077 -0.1390 -0.4119 -0.0676 26756TIP3 H141777 4.662 5.623 6.136 1.6026 -2.2456 -0.4243 26756TIP3 H241778 4.564 5.649 6.024 1.3046 0.7996 0.4630 26757TIP3 OH241779 3.530 2.927 10.672 0.1535 -0.4925 -0.4680 26757TIP3 H141780 3.467 2.904 10.604 1.6423 -1.0696 -1.7287 26757TIP3 H241781 3.572 3.007 10.641 -1.0329 0.8173 1.1428 26758TIP3 OH241782 5.019 8.956 2.572 -0.3253 -0.7868 -0.5309 26758TIP3 H141783 5.047 8.871 2.604 -2.4802 -1.0889 0.7582 26758TIP3 H241784 5.069 8.969 2.491 0.8229 -2.7638 -0.2071 26759TIP3 OH241785 5.324 7.128 3.294 -0.3199 -0.2181 -0.2439 26759TIP3 H141786 5.288 7.124 3.382 0.7249 -2.8223 0.1366 26759TIP3 H241787 5.271 7.068 3.242 1.1283 -1.2869 -0.5489 26760TIP3 OH241788 2.536 5.845 0.741 0.1332 0.2253 -0.0073 26760TIP3 H141789 2.484 5.771 0.709 1.2476 -0.5834 0.0029 26760TIP3 H241790 2.597 5.864 0.670 -1.4561 2.5254 -0.8846 26761TIP3 OH241791 10.004 11.368 2.779 -0.6165 0.1865 -0.5791 26761TIP3 H141792 9.974 11.400 2.864 -0.4836 1.3756 -0.9546 26761TIP3 H241793 9.926 11.329 2.739 -0.0732 -3.0740 1.2027 26762TIP3 OH241794 11.883 11.916 1.191 -0.4059 0.0413 0.1730 26762TIP3 H141795 11.963 11.865 1.177 -1.2288 -1.0592 -0.8238 26762TIP3 H241796 11.848 11.884 1.274 -0.3930 -0.3233 0.0420 26763TIP3 OH241797 0.957 1.341 8.804 0.0718 0.0292 -0.6093 26763TIP3 H141798 1.008 1.374 8.879 -0.7793 4.3594 -1.6554 26763TIP3 H241799 1.022 1.320 8.738 0.7415 1.5840 -0.5044 26764TIP3 OH241800 9.735 3.939 10.573 -0.0139 0.1327 -0.1070 26764TIP3 H141801 9.683 3.948 10.652 -1.7618 1.3102 -1.3146 26764TIP3 H241802 9.818 3.983 10.593 -1.3614 2.6263 0.2942 26765TIP3 OH241803 6.708 1.830 10.778 -0.5720 -0.5655 0.0120 26765TIP3 H141804 6.700 1.801 10.687 0.4897 -0.3417 -0.1644 26765TIP3 H241805 6.753 1.757 10.822 2.3092 0.7684 -0.4797 26766TIP3 OH241806 7.030 6.292 9.492 0.7334 0.0307 0.3307 26766TIP3 H141807 6.937 6.311 9.504 0.2852 -1.8418 0.1933 26766TIP3 H241808 7.035 6.196 9.496 2.7111 0.1129 0.6828 26767TIP3 OH241809 10.634 1.337 1.287 -0.1412 -0.0770 0.1261 26767TIP3 H141810 10.671 1.272 1.347 0.0240 -0.0490 0.0541 26767TIP3 H241811 10.699 1.407 1.285 -0.9834 0.7966 1.3783 26768TIP3 OH241812 1.982 1.694 1.272 0.0518 -0.0536 -0.7447 26768TIP3 H141813 1.942 1.641 1.341 1.6220 0.3780 0.5495 26768TIP3 H241814 1.927 1.678 1.195 -1.0386 -1.4962 0.2756 26769TIP3 OH241815 2.337 4.187 1.611 -0.3432 0.2662 0.4155 26769TIP3 H141816 2.331 4.122 1.540 3.2838 0.0265 0.1061 26769TIP3 H241817 2.344 4.271 1.565 1.0036 0.2067 0.4654 26770TIP3 OH241818 8.054 1.558 11.061 -0.7825 -0.2631 0.4076 26770TIP3 H141819 8.021 1.647 0.005 -0.5201 -0.1588 0.3580 26770TIP3 H241820 7.976 1.502 11.067 -1.1387 0.0696 -0.8175 26771TIP3 OH241821 7.122 6.854 1.241 -0.3243 -0.5374 0.6674 26771TIP3 H141822 7.111 6.831 1.149 0.8011 0.0741 0.3652 26771TIP3 H241823 7.064 6.929 1.255 1.1981 0.8637 -0.1729 26772TIP3 OH241824 4.629 3.721 10.130 0.5572 -0.7943 -0.0437 26772TIP3 H141825 4.675 3.788 10.079 0.7327 -1.9353 -1.4684 26772TIP3 H241826 4.636 3.642 10.077 -2.2830 -1.2520 0.0851 26773TIP3 OH241827 0.359 8.543 7.164 -0.4881 0.3867 0.1780 26773TIP3 H141828 0.303 8.597 7.220 -1.3612 -0.6865 0.3938 26773TIP3 H241829 0.448 8.570 7.185 -0.9025 1.6847 0.3057 26774TIP3 OH241830 10.546 4.189 10.318 -0.5691 -0.2234 -0.0695 26774TIP3 H141831 10.474 4.209 10.378 0.3243 -1.6397 1.5815 26774TIP3 H241832 10.508 4.129 10.254 -1.6365 1.6111 -1.2686 26775TIP3 OH241833 7.514 3.252 2.643 0.4542 -0.2484 -0.1145 26775TIP3 H141834 7.571 3.328 2.643 -1.1717 1.0372 -0.6738 26775TIP3 H241835 7.470 3.254 2.728 2.4848 -2.3016 1.1019 26776TIP3 OH241836 1.036 8.216 9.686 0.1122 0.4604 -0.7011 26776TIP3 H141837 1.098 8.289 9.689 0.3597 0.2137 0.5599 26776TIP3 H241838 1.076 8.148 9.741 -1.5167 0.5000 0.5907 26777TIP3 OH241839 3.038 2.891 0.734 -0.0144 0.0929 -0.1870 26777TIP3 H141840 2.974 2.936 0.789 -0.9457 -0.5706 -0.7047 26777TIP3 H241841 3.072 2.960 0.676 -1.6765 0.1039 -1.2116 26778TIP3 OH241842 6.421 8.028 9.087 -0.2740 0.2691 -0.2698 26778TIP3 H141843 6.344 8.049 9.035 -0.7516 -0.5401 0.0916 26778TIP3 H241844 6.455 8.113 9.115 -0.9821 0.6395 -0.5142 26779TIP3 OH241845 11.614 5.918 8.764 -0.1959 -0.0005 -0.4546 26779TIP3 H141846 11.650 5.873 8.839 1.4430 0.9856 -0.6033 26779TIP3 H241847 11.521 5.893 8.763 0.4603 -2.7493 -0.1512 26780TIP3 OH241848 8.792 2.823 8.828 0.0323 -0.7417 0.2813 26780TIP3 H141849 8.698 2.803 8.824 -0.2488 0.5868 -0.4458 26780TIP3 H241850 8.800 2.906 8.782 1.7202 -1.2859 -0.4619 26781TIP3 OH241851 2.053 4.477 9.688 -0.6996 0.2774 0.4950 26781TIP3 H141852 1.964 4.494 9.717 -0.1698 0.8570 1.8300 26781TIP3 H241853 2.059 4.381 9.683 -1.4258 0.2393 0.2714 26782TIP3 OH241854 2.607 11.906 1.408 0.4400 0.2425 -0.1414 26782TIP3 H141855 2.612 11.982 1.466 -0.5219 0.3030 -0.1275 26782TIP3 H241856 2.698 11.880 1.395 0.8035 1.5469 -0.3498 26783TIP3 OH241857 2.517 2.494 1.989 0.1130 -0.2123 -0.3552 26783TIP3 H141858 2.421 2.491 1.993 0.1705 -1.1581 0.6789 26783TIP3 H241859 2.536 2.559 1.921 -1.2538 -1.4838 -2.0278 26784TIP3 OH241860 1.703 6.035 11.047 0.0412 -0.1698 0.5127 26784TIP3 H141861 1.616 6.013 11.012 -0.6374 -0.6225 2.3833 26784TIP3 H241862 1.686 6.086 0.058 1.4285 -1.0440 1.4380 26785TIP3 OH241863 7.589 5.978 0.390 0.3942 -0.0809 0.6715 26785TIP3 H141864 7.627 5.974 0.478 0.8415 0.5807 0.5227 26785TIP3 H241865 7.621 6.061 0.355 1.9918 -1.3043 -0.9250 26786TIP3 OH241866 4.357 5.359 10.336 -0.1754 0.0312 0.1042 26786TIP3 H141867 4.310 5.442 10.320 0.1411 0.0365 -0.8678 26786TIP3 H241868 4.289 5.292 10.327 -0.2020 0.1067 -0.2772 26787TIP3 OH241869 5.299 4.480 1.132 0.5900 0.0332 0.1631 26787TIP3 H141870 5.332 4.427 1.205 2.3780 -0.2404 -0.7793 26787TIP3 H241871 5.375 4.530 1.103 -0.5686 1.5807 -0.2960 26788TIP3 OH241872 9.113 1.263 3.118 0.6651 -0.4917 -0.1990 26788TIP3 H141873 9.154 1.259 3.204 -0.9514 -0.1516 0.6242 26788TIP3 H241874 9.041 1.200 3.122 1.8507 -2.0694 -2.0687 26789TIP3 OH241875 2.565 5.336 0.117 -0.0997 -0.6401 0.1274 26789TIP3 H141876 2.565 5.321 0.023 -1.4629 0.3318 -0.0567 26789TIP3 H241877 2.473 5.341 0.141 0.2286 -0.3400 1.4282 26790TIP3 OH241878 2.039 1.550 10.081 0.3082 0.3575 -0.0770 26790TIP3 H141879 2.101 1.599 10.027 -1.2100 1.6098 -0.7656 26790TIP3 H241880 2.040 1.594 10.165 1.2027 -0.3689 0.3132 26791TIP3 OH241881 7.659 10.774 8.133 0.1162 -0.4155 0.6583 26791TIP3 H141882 7.618 10.821 8.205 0.6964 0.0909 0.6675 26791TIP3 H241883 7.608 10.693 8.124 -0.0822 -0.3891 1.5001 26792TIP3 OH241884 7.819 10.472 1.301 -0.7627 0.1133 0.0876 26792TIP3 H141885 7.768 10.391 1.311 -0.8990 0.3298 1.2598 26792TIP3 H241886 7.794 10.525 1.376 -0.5433 1.1862 -0.5857 26793TIP3 OH241887 4.009 0.908 7.492 0.1622 -0.0101 0.7277 26793TIP3 H141888 3.993 0.906 7.586 0.2878 -1.5326 0.7401 26793TIP3 H241889 4.094 0.865 7.481 0.5465 0.9028 -0.0142 26794TIP3 OH241890 3.886 7.756 9.036 -0.7419 0.4947 0.2179 26794TIP3 H141891 3.901 7.799 9.120 -0.2229 0.6269 0.0591 26794TIP3 H241892 3.901 7.823 8.970 -1.0184 0.3569 0.0100 26795TIP3 OH241893 11.703 0.720 2.645 0.1260 0.2258 0.3597 26795TIP3 H141894 11.677 0.658 2.712 2.7871 -0.6061 0.7577 26795TIP3 H241895 11.779 0.765 2.682 0.6878 0.8772 -1.4714 26796TIP3 OH241896 10.986 8.847 10.250 0.1527 -0.4229 0.3086 26796TIP3 H141897 10.948 8.903 10.182 -0.3108 0.0094 0.9044 26796TIP3 H241898 10.949 8.881 10.331 -0.9927 -2.2448 0.6172 26797TIP3 OH241899 6.975 4.574 1.817 -0.1606 -0.6598 0.6368 26797TIP3 H141900 7.038 4.517 1.774 -2.4104 -1.2104 -2.2059 26797TIP3 H241901 6.986 4.659 1.775 -2.6984 -1.3176 -1.5983 26798TIP3 OH241902 9.451 9.897 0.907 0.3247 0.1921 0.4637 26798TIP3 H141903 9.356 9.893 0.896 0.1454 1.3632 1.3565 26798TIP3 H241904 9.484 9.820 0.861 -1.0534 -0.2297 0.1348 26799TIP3 OH241905 11.561 1.042 1.485 -0.2061 -0.5615 -0.5391 26799TIP3 H141906 11.484 0.988 1.500 -0.7530 -0.1167 -1.6389 26799TIP3 H241907 11.614 0.992 1.423 -1.1814 0.5373 -2.3371 26800TIP3 OH241908 5.360 8.214 10.926 -0.8287 0.1737 0.0967 26800TIP3 H141909 5.297 8.146 10.948 -2.5504 1.4297 -0.6761 26800TIP3 H241910 5.432 8.167 10.884 -1.3914 -1.2881 0.7040 26801TIP3 OH241911 2.150 8.726 2.764 0.3708 -0.0464 0.3023 26801TIP3 H141912 2.210 8.800 2.772 0.5187 -0.1116 -0.2101 26801TIP3 H241913 2.204 8.649 2.781 -0.4815 0.0684 4.8083 26802TIP3 OH241914 2.296 3.042 10.969 -0.6395 0.3852 0.6385 26802TIP3 H141915 2.347 2.963 10.986 -1.6688 -0.6608 -0.7878 26802TIP3 H241916 2.238 3.050 11.044 0.0346 0.2623 1.1817 26803TIP3 OH241917 6.581 6.784 9.380 0.1252 0.1519 -0.4066 26803TIP3 H141918 6.658 6.740 9.417 1.5037 0.7876 -2.3651 26803TIP3 H241919 6.588 6.874 9.412 -0.1562 0.0675 -0.1002 26804TIP3 OH241920 3.819 3.352 2.068 0.4782 0.7633 -0.4023 26804TIP3 H141921 3.736 3.388 2.099 -0.5804 -0.2515 -1.8674 26804TIP3 H241922 3.856 3.307 2.144 -0.8024 0.4275 0.0521 26805TIP3 OH241923 7.764 5.487 3.443 0.3349 0.7147 -0.2582 26805TIP3 H141924 7.695 5.428 3.413 -1.7539 1.9228 1.9190 26805TIP3 H241925 7.783 5.542 3.367 -0.1663 -0.4431 -1.2560 26806TIP3 OH241926 2.656 10.339 3.195 0.2000 0.0441 0.5629 26806TIP3 H141927 2.581 10.297 3.236 0.8346 -1.8600 -0.1602 26806TIP3 H241928 2.692 10.396 3.264 -0.6107 -0.6813 1.6071 26807TIP3 OH241929 5.318 12.107 0.823 0.5300 0.9835 0.0606 26807TIP3 H141930 5.349 12.069 0.741 -0.7179 -1.7246 0.7290 26807TIP3 H241931 5.302 0.031 0.802 1.8160 0.7519 -2.2602 26808TIP3 OH241932 11.909 1.773 7.984 0.0830 0.1108 -0.0489 26808TIP3 H141933 11.825 1.791 7.943 0.3172 0.4702 -0.3805 26808TIP3 H241934 11.953 1.858 7.986 1.1211 -0.3669 -1.4252 26809TIP3 OH241935 5.878 0.852 2.223 0.2020 0.5513 0.1058 26809TIP3 H141936 5.861 0.946 2.218 -1.0808 0.2765 -1.1929 26809TIP3 H241937 5.945 0.837 2.157 1.0171 0.6496 0.8827 26810TIP3 OH241938 4.090 0.752 11.062 0.2658 -0.3242 -0.3545 26810TIP3 H141939 4.009 0.795 0.022 -0.3441 -1.1691 -0.7747 26810TIP3 H241940 4.154 0.776 0.061 -0.4774 -0.0927 0.2911 26811TIP3 OH241941 1.167 6.804 2.396 0.0132 0.5712 -0.4461 26811TIP3 H141942 1.184 6.720 2.439 -0.6104 0.2283 -0.8501 26811TIP3 H241943 1.167 6.784 2.303 -0.0912 1.0294 -0.5489 26812TIP3 OH241944 6.681 10.254 8.795 0.1737 -0.3113 0.4420 26812TIP3 H141945 6.682 10.159 8.807 0.1675 -0.3079 0.4636 26812TIP3 H241946 6.679 10.266 8.700 -1.1646 -0.3400 0.4455 26813TIP3 OH241947 4.420 10.887 3.195 -0.1108 -0.2710 0.2654 26813TIP3 H141948 4.447 10.813 3.250 -0.4977 -0.2410 0.5003 26813TIP3 H241949 4.325 10.894 3.210 0.0109 0.6257 0.6707 26814TIP3 OH241950 0.357 1.427 2.162 0.7664 -0.1184 -0.4912 26814TIP3 H141951 0.364 1.498 2.098 0.8994 0.6505 0.3460 26814TIP3 H241952 0.442 1.426 2.206 -0.1380 1.1112 1.4247 26815TIP3 OH241953 5.495 4.942 3.146 0.1668 0.0030 0.1986 26815TIP3 H141954 5.461 4.942 3.057 2.2202 1.0838 -0.6731 26815TIP3 H241955 5.430 4.895 3.197 -3.2494 2.9209 -1.0128 26816TIP3 OH241956 0.218 1.276 1.454 0.8078 -0.2321 0.3886 26816TIP3 H141957 0.214 1.366 1.486 -0.3388 0.0444 -0.4300 26816TIP3 H241958 0.304 1.268 1.413 0.8681 0.5397 0.3539 26817TIP3 OH241959 8.051 11.134 8.790 0.1251 -0.1572 0.2878 26817TIP3 H141960 7.967 11.173 8.767 0.6128 -0.0433 -1.5130 26817TIP3 H241961 8.114 11.180 8.735 0.9968 -1.9864 -0.3560 26818TIP3 OH241962 10.422 7.498 1.955 0.5940 0.1746 0.2841 26818TIP3 H141963 10.411 7.550 1.876 -0.5676 1.0489 0.9893 26818TIP3 H241964 10.483 7.548 2.009 0.2726 0.3105 0.5291 26819TIP3 OH241965 7.254 0.944 8.770 -0.2410 -0.2754 0.0279 26819TIP3 H141966 7.273 0.886 8.844 -0.3672 -0.7957 -0.3434 26819TIP3 H241967 7.308 1.022 8.786 0.6055 -0.8666 0.0644 26820TIP3 OH241968 9.055 10.245 0.852 -0.2380 0.3526 -0.3341 26820TIP3 H141969 9.140 10.255 0.895 -0.2208 -0.5834 -0.1156 26820TIP3 H241970 9.062 10.161 0.806 -1.2529 -0.0200 0.1760 26821TIP3 OH241971 5.835 0.731 1.096 -0.1991 0.0719 0.1193 26821TIP3 H141972 5.822 0.822 1.069 0.7791 -0.0720 -0.8942 26821TIP3 H241973 5.852 0.737 1.190 -0.0779 0.9392 0.0524 26822TIP3 OH241974 9.622 2.675 1.371 -0.1285 0.0253 -0.1845 26822TIP3 H141975 9.676 2.727 1.311 -1.5375 1.5686 -0.2034 26822TIP3 H241976 9.613 2.590 1.327 1.1086 0.1986 -0.8203 26823TIP3 OH241977 8.965 11.445 7.218 0.0106 0.0363 -0.0553 26823TIP3 H141978 8.985 11.460 7.126 -2.5861 -0.1437 -0.7361 26823TIP3 H241979 8.948 11.532 7.253 0.0780 0.0201 0.0169 26824TIP3 OH241980 0.713 7.852 9.612 0.1242 -0.2652 0.2672 26824TIP3 H141981 0.787 7.866 9.671 1.6076 0.1167 -1.5963 26824TIP3 H241982 0.665 7.935 9.612 0.0778 -0.2893 0.9503 26825TIP3 OH241983 0.409 10.943 0.611 -0.5938 -0.2090 -0.3148 26825TIP3 H141984 0.464 10.967 0.537 -0.5443 -1.2174 -0.6252 26825TIP3 H241985 0.343 11.013 0.616 -0.3986 0.0377 -1.0993 26826TIP3 OH241986 8.383 9.938 0.744 -0.4063 -0.5505 -0.0875 26826TIP3 H141987 8.406 9.960 0.654 -3.6039 0.3757 -0.8095 26826TIP3 H241988 8.326 9.861 0.736 -2.6373 0.9105 0.8068 26827TIP3 OH241989 1.934 8.593 7.570 -0.3413 0.5112 -0.4198 26827TIP3 H141990 1.992 8.520 7.592 -1.3538 -0.5335 -1.1218 26827TIP3 H241991 1.965 8.665 7.625 -0.5533 -0.9677 1.7659 26828TIP3 OH241992 12.043 4.036 10.763 -0.0715 -0.1648 -0.6893 26828TIP3 H141993 12.018 4.127 10.753 -2.7423 -0.8045 -0.4695 26828TIP3 H241994 12.039 4.020 10.858 -1.4642 -0.9524 -0.8604 26829TIP3 OH241995 7.926 11.693 7.613 -0.2415 0.2948 -0.0621 26829TIP3 H141996 8.013 11.671 7.646 0.0815 1.9123 0.2796 26829TIP3 H241997 7.943 11.751 7.538 -1.0020 1.8632 0.9371 26830TIP3 OH241998 8.328 8.413 8.409 -0.1989 0.4632 -0.7140 26830TIP3 H141999 8.334 8.351 8.481 1.7851 0.7049 -0.6063 26830TIP3 H242000 8.294 8.362 8.336 -0.1578 -0.3406 -0.1859 26831TIP3 OH242001 11.906 0.634 11.049 -0.4102 0.4496 -0.0451 26831TIP3 H142002 11.905 0.554 0.034 0.0250 -0.0711 -0.8040 26831TIP3 H242003 11.891 0.705 0.044 0.5746 -0.1137 0.8562 26832TIP3 OH242004 11.796 4.678 1.936 1.0044 0.0235 -0.2473 26832TIP3 H142005 11.863 4.677 1.867 0.8811 -2.9571 -0.4423 26832TIP3 H242006 11.791 4.588 1.966 -2.7934 0.1305 -0.0900 26833TIP3 OH242007 11.391 2.341 2.974 0.1992 -0.0790 0.4183 26833TIP3 H142008 11.364 2.392 2.898 1.2777 -0.2476 -0.0850 26833TIP3 H242009 11.330 2.267 2.976 1.9203 -1.7236 -2.0656 26834TIP3 OH242010 8.046 4.208 3.799 -0.3729 0.0776 0.4401 26834TIP3 H142011 8.093 4.201 3.716 -1.1088 2.9519 -0.3269 26834TIP3 H242012 8.105 4.256 3.856 -0.9766 0.5772 0.6466 26835TIP3 OH242013 7.951 10.856 9.368 0.3657 0.2076 0.3098 26835TIP3 H142014 7.943 10.764 9.343 0.0698 0.0705 0.9011 26835TIP3 H242015 7.978 10.900 9.287 0.7891 -0.4356 0.0949 26836TIP3 OH242016 2.400 11.001 8.583 0.0958 -0.8342 0.1842 26836TIP3 H142017 2.410 11.034 8.493 1.7584 -0.6509 0.3954 26836TIP3 H242018 2.480 11.029 8.627 -0.5949 -1.1222 1.6749 26837TIP3 OH242019 5.493 5.930 1.377 -0.2845 0.3039 0.6586 26837TIP3 H142020 5.479 5.856 1.435 1.3379 1.6427 2.9196 26837TIP3 H242021 5.413 5.982 1.384 -1.0882 -0.7392 -0.2935 26838TIP3 OH242022 4.052 10.789 8.077 -0.5139 -0.4072 -0.1879 26838TIP3 H142023 4.035 10.718 8.016 -2.2576 -0.8209 0.6964 26838TIP3 H242024 4.082 10.861 8.023 -2.2334 -0.6847 -1.6018 26839TIP3 OH242025 6.966 2.219 3.791 -0.4944 -0.4894 -0.5495 26839TIP3 H142026 6.969 2.289 3.726 1.1680 0.4894 0.4913 26839TIP3 H242027 7.057 2.190 3.799 -0.2038 0.8706 2.7714 26840TIP3 OH242028 7.884 6.870 7.018 0.1686 -0.4030 -0.3109 26840TIP3 H142029 7.856 6.885 6.928 -1.6534 0.5225 0.3644 26840TIP3 H242030 7.852 6.781 7.038 0.0691 -0.3877 -0.4005 26841TIP3 OH242031 5.107 5.075 8.404 1.0679 -0.1012 -0.3880 26841TIP3 H142032 5.051 5.142 8.442 0.3866 -1.1452 0.5035 26841TIP3 H242033 5.175 5.060 8.471 -0.2465 -2.0871 0.5974 26842TIP3 OH242034 2.113 10.156 2.796 -0.2035 0.7987 0.2007 26842TIP3 H142035 2.115 10.245 2.760 1.7468 1.1411 0.9710 26842TIP3 H242036 2.132 10.099 2.722 1.0883 1.2755 0.1224 26843TIP3 OH242037 4.281 10.770 7.769 -0.2097 -0.1001 0.1568 26843TIP3 H142038 4.275 10.865 7.770 -0.1968 -0.1028 0.5868 26843TIP3 H242039 4.337 10.750 7.694 -1.9209 0.1288 -1.2190 26844TIP3 OH242040 7.598 8.691 0.122 0.0411 -0.4625 -0.7834 26844TIP3 H142041 7.604 8.703 0.217 0.1109 -0.3967 -0.7966 26844TIP3 H242042 7.543 8.764 0.092 -0.0477 -0.5300 -0.7830 26845TIP3 OH242043 0.107 9.764 9.894 -0.9187 -0.4511 -0.1080 26845TIP3 H142044 0.067 9.788 9.810 -1.7734 0.7640 0.6086 26845TIP3 H242045 0.033 9.764 9.956 -0.1411 -0.2610 0.8379 26846TIP3 OH242046 5.313 8.637 3.691 0.0971 0.2896 -0.2507 26846TIP3 H142047 5.224 8.657 3.662 -0.3986 0.6588 1.4394 26846TIP3 H242048 5.334 8.707 3.753 1.2380 -0.2812 0.0225 26847TIP3 OH242049 11.206 5.604 8.825 0.0548 0.3731 0.4197 26847TIP3 H142050 11.163 5.527 8.863 1.2606 -1.2362 -1.2823 26847TIP3 H242051 11.267 5.567 8.761 1.0399 2.7587 -0.0935 26848TIP3 OH242052 1.833 1.666 2.114 -0.1529 -0.1838 0.0629 26848TIP3 H142053 1.779 1.620 2.178 -0.2441 -0.3668 -0.1432 26848TIP3 H242054 1.903 1.706 2.166 0.9884 -2.0699 0.0786 26849TIP3 OH242055 8.939 5.690 2.705 0.1643 -0.2312 0.1482 26849TIP3 H142056 8.844 5.699 2.694 0.2608 1.9687 0.6873 26849TIP3 H242057 8.950 5.659 2.795 -0.0387 2.5550 1.2489 26850TIP3 OH242058 11.888 6.306 2.689 0.2316 -0.4286 -0.2696 26850TIP3 H142059 11.851 6.227 2.729 0.8676 -0.3372 0.5271 26850TIP3 H242060 11.911 6.361 2.763 0.1503 0.3523 -0.8141 26851TIP3 OH242061 2.585 9.547 9.308 0.4685 -0.3352 0.0763 26851TIP3 H142062 2.598 9.471 9.251 1.0348 0.6211 -1.0983 26851TIP3 H242063 2.613 9.516 9.395 -1.4573 -2.1588 0.1526 26852TIP3 OH242064 2.761 0.779 9.993 -0.1104 -0.4629 0.1227 26852TIP3 H142065 2.723 0.692 10.000 -1.8564 0.2695 0.1666 26852TIP3 H242066 2.692 0.838 10.023 0.7989 0.9851 -0.5331 26853TIP3 OH242067 5.090 1.765 7.949 -0.0379 0.3330 -0.1904 26853TIP3 H142068 5.120 1.686 7.995 -2.3252 -0.8131 -0.5513 26853TIP3 H242069 5.002 1.780 7.982 -0.9695 0.7042 -2.6515 26854TIP3 OH242070 9.864 9.060 7.572 -0.1126 0.0150 -0.1818 26854TIP3 H142071 9.788 9.046 7.516 -0.2632 1.0385 -0.2552 26854TIP3 H242072 9.877 8.976 7.616 0.6224 -1.1623 -2.4632 26855TIP3 OH242073 4.193 4.828 2.687 0.2705 -0.4673 -0.0301 26855TIP3 H142074 4.172 4.918 2.661 -0.2418 -1.4043 -3.3090 26855TIP3 H242075 4.112 4.779 2.673 0.7072 -1.5653 1.0826 26856TIP3 OH242076 8.601 2.169 2.440 -0.3302 -0.3646 0.2047 26856TIP3 H142077 8.674 2.229 2.433 -1.3956 0.7896 -2.1515 26856TIP3 H242078 8.568 2.181 2.529 1.3288 0.2456 0.7760 26857TIP3 OH242079 10.377 5.856 10.331 0.1800 0.2669 0.5030 26857TIP3 H142080 10.414 5.768 10.341 1.1787 0.4325 -1.2630 26857TIP3 H242081 10.380 5.894 10.419 0.6057 -1.1287 1.1169 26858TIP3 OH242082 4.538 6.740 3.203 0.4904 -0.0424 -0.1197 26858TIP3 H142083 4.613 6.708 3.153 1.1425 1.3825 -0.0930 26858TIP3 H242084 4.469 6.754 3.138 0.4088 -0.8400 -0.2165 26859TIP3 OH242085 9.049 6.027 10.298 -0.2831 0.0211 -0.1272 26859TIP3 H142086 9.125 5.977 10.268 -0.4616 -0.1796 -0.2484 26859TIP3 H242087 8.983 6.013 10.231 -0.1686 0.8407 -0.4183 26860TIP3 OH242088 7.374 2.607 8.663 -0.4303 0.4458 0.1554 26860TIP3 H142089 7.293 2.654 8.683 -0.7662 -1.0477 2.7482 26860TIP3 H242090 7.397 2.636 8.575 -1.2920 4.4133 1.0420 26861TIP3 OH242091 5.965 7.325 10.946 -0.1658 -0.3963 -0.2681 26861TIP3 H142092 5.986 7.241 10.985 -2.9366 -1.1078 -0.0576 26861TIP3 H242093 5.945 7.382 11.021 0.2960 0.0240 -0.4595 26862TIP3 OH242094 11.446 10.075 10.490 0.1780 0.2243 0.3337 26862TIP3 H142095 11.465 10.164 10.460 2.1343 0.2500 1.4953 26862TIP3 H242096 11.494 10.067 10.572 -0.8158 -1.5720 0.7811 26863TIP3 OH242097 6.417 9.445 9.449 0.1763 -1.1287 0.0217 26863TIP3 H142098 6.482 9.512 9.428 -0.0707 -1.0478 -0.5121 26863TIP3 H242099 6.334 9.482 9.419 0.1448 -2.0014 -1.0433 26864TIP3 OH242100 6.594 1.952 8.288 -0.3617 0.0400 -0.4737 26864TIP3 H142101 6.519 1.893 8.286 -0.9351 0.7182 0.1424 26864TIP3 H242102 6.556 2.039 8.276 0.1581 0.5210 1.1199 26865TIP3 OH242103 4.451 1.150 8.275 0.1011 0.1303 0.0462 26865TIP3 H142104 4.435 1.121 8.364 -2.8504 0.1954 -0.3452 26865TIP3 H242105 4.446 1.070 8.222 -0.3556 0.3544 -0.2585 26866TIP3 OH242106 9.630 5.635 1.712 0.0160 -0.1738 -0.0244 26866TIP3 H142107 9.583 5.708 1.752 0.3621 -0.5688 1.1192 26866TIP3 H242108 9.563 5.568 1.697 0.0742 -0.4843 1.0116 26867TIP3 OH242109 3.880 9.657 7.642 -0.2373 0.0043 0.0055 26867TIP3 H142110 3.896 9.672 7.735 1.2933 0.3665 -0.2930 26867TIP3 H242111 3.961 9.617 7.610 -1.4457 -2.0036 -0.7786 26868TIP3 OH242112 8.332 6.762 10.135 -0.0306 0.1801 0.2042 26868TIP3 H142113 8.352 6.669 10.142 1.0551 0.2856 -1.0974 26868TIP3 H242114 8.366 6.788 10.049 1.2527 2.1543 1.2091 26869TIP3 OH242115 4.826 2.426 9.924 -0.3081 0.0492 -0.6050 26869TIP3 H142116 4.794 2.353 9.977 -1.5899 1.4591 0.6675 26869TIP3 H242117 4.904 2.456 9.971 -0.5277 0.2907 -0.3868 26870TIP3 OH242118 11.807 8.251 2.618 -0.2301 0.1864 -0.1269 26870TIP3 H142119 11.725 8.272 2.663 1.7313 -0.0211 4.0438 26870TIP3 H242120 11.804 8.156 2.607 0.3034 -0.1673 2.2357 26871TIP3 OH242121 10.353 0.745 10.928 0.1457 0.0181 -0.5144 26871TIP3 H142122 10.437 0.710 10.958 -0.0063 -1.9269 -2.1371 26871TIP3 H242123 10.377 0.820 10.874 0.7306 0.3863 0.2397 26872TIP3 OH242124 1.465 6.861 8.830 0.6062 0.0660 -0.5060 26872TIP3 H142125 1.434 6.780 8.791 1.1087 -0.5082 0.2563 26872TIP3 H242126 1.508 6.834 8.912 -0.8639 1.2630 0.7239 26873TIP3 OH242127 1.646 4.862 8.940 -0.6445 -0.4245 -0.3433 26873TIP3 H142128 1.554 4.888 8.928 -0.1766 1.8770 0.6215 26873TIP3 H242129 1.642 4.790 9.003 -1.7344 0.2337 0.3739 26874TIP3 OH242130 10.124 11.934 9.863 0.2637 -0.5489 0.5142 26874TIP3 H142131 10.122 11.839 9.879 -0.6437 -0.6512 -0.1563 26874TIP3 H242132 10.217 11.954 9.852 0.5140 -1.2600 1.2001 26875TIP3 OH242133 6.823 6.008 7.866 0.2255 -0.0355 0.4632 26875TIP3 H142134 6.805 5.923 7.906 -1.0672 -0.4924 -1.0169 26875TIP3 H242135 6.902 5.995 7.813 -1.4761 -1.1314 -1.9567 26876TIP3 OH242136 3.221 5.664 2.906 -0.0537 0.2005 -0.4140 26876TIP3 H142137 3.232 5.578 2.865 1.2338 0.5410 -0.8256 26876TIP3 H242138 3.303 5.680 2.952 -1.2633 0.0681 1.9192 26877TIP3 OH242139 11.634 11.804 10.899 0.5282 0.2811 0.5512 26877TIP3 H142140 11.674 11.883 10.934 1.9333 -0.2158 0.1254 26877TIP3 H242141 11.632 11.818 10.804 1.3876 -0.4268 0.4091 26878TIP3 OH242142 10.040 10.647 9.606 0.2225 -0.5921 0.5056 26878TIP3 H142143 10.133 10.638 9.586 -0.1134 0.1062 -1.5798 26878TIP3 H242144 10.037 10.652 9.702 2.6575 2.6749 0.5824 26879TIP3 OH242145 0.756 6.717 9.577 0.2496 0.1562 0.1516 26879TIP3 H142146 0.731 6.668 9.655 0.3398 1.9079 1.3521 26879TIP3 H242147 0.849 6.697 9.566 -0.0609 -1.1289 -0.3302 26880TIP3 OH242148 5.138 4.198 3.076 0.2164 -1.0051 0.0880 26880TIP3 H142149 5.106 4.162 3.158 1.9076 0.6734 1.6050 26880TIP3 H242150 5.063 4.197 3.018 -1.7886 0.0257 2.4675 26881TIP3 OH242151 10.974 5.883 2.162 -0.1401 0.4877 0.0403 26881TIP3 H142152 11.064 5.893 2.193 0.2955 1.2733 -1.3777 26881TIP3 H242153 10.980 5.817 2.093 -0.3607 1.6409 -1.1166 26882TIP3 OH242154 10.287 11.502 0.606 0.2616 -0.2748 -0.4447 26882TIP3 H142155 10.201 11.514 0.566 -0.1841 -2.3230 -0.2328 26882TIP3 H242156 10.285 11.412 0.640 2.1576 -0.0495 0.3858 26883TIP3 OH242157 3.327 5.638 9.715 -0.6216 0.2479 -0.1416 26883TIP3 H142158 3.322 5.732 9.697 -0.8107 -0.1063 -2.2304 26883TIP3 H242159 3.421 5.619 9.716 -0.5204 0.6767 1.8072 26884TIP3 OH242160 0.051 6.195 4.322 0.0639 0.3628 0.0347 26884TIP3 H142161 0.037 6.107 4.286 0.5992 0.0457 0.5800 26884TIP3 H242162 12.160 6.251 4.272 -1.1985 -0.4894 0.5131 26885TIP3 OH242163 5.597 6.131 1.148 0.3385 -0.6175 0.0778 26885TIP3 H142164 5.554 6.148 1.232 0.0437 -4.4595 0.9165 26885TIP3 H242165 5.666 6.067 1.170 1.4265 -0.3662 -2.3687 26886TIP3 OH242166 0.275 3.340 10.853 0.1194 0.2410 0.1995 26886TIP3 H142167 0.364 3.319 10.881 -0.0902 -1.6648 -0.3940 26886TIP3 H242168 0.275 3.435 10.843 2.4204 0.1977 -0.8878 26887TIP3 OH242169 5.878 4.913 0.793 -0.1626 -0.0443 0.0903 26887TIP3 H142170 5.950 4.917 0.856 0.3523 2.1181 -0.5609 26887TIP3 H242171 5.810 4.864 0.838 1.0058 -0.4835 1.4582 26888TIP3 OH242172 2.068 7.738 0.743 0.2761 0.2519 -0.1790 26888TIP3 H142173 2.085 7.832 0.751 0.3943 0.0598 2.6685 26888TIP3 H242174 2.146 7.704 0.699 -0.6871 1.6723 -3.2939 26889TIP3 OH242175 5.669 1.449 2.470 0.0465 0.1468 -0.3940 26889TIP3 H142176 5.737 1.468 2.407 -0.2531 0.7786 -0.5298 26889TIP3 H242177 5.587 1.454 2.420 -0.0745 -1.1298 -0.3567 26890TIP3 OH242178 0.053 5.819 8.197 -0.3951 0.0369 -0.0317 26890TIP3 H142179 12.127 5.801 8.202 -0.3828 -0.2196 -0.6505 26890TIP3 H242180 0.081 5.824 8.288 -1.0506 0.3440 0.1631 26891TIP3 OH242181 9.598 3.201 2.480 0.0327 -0.4937 0.1729 26891TIP3 H142182 9.625 3.145 2.407 -0.8327 -0.9136 0.1583 26891TIP3 H242183 9.512 3.233 2.455 0.2433 0.3387 0.4789 26892TIP3 OH242184 7.657 7.383 9.652 -0.3208 -0.3323 -0.2271 26892TIP3 H142185 7.697 7.469 9.666 1.2826 -0.9807 -0.6357 26892TIP3 H242186 7.629 7.385 9.560 -2.6012 0.6250 0.4143 26893TIP3 OH242187 9.917 2.530 7.904 0.3185 -0.2202 0.1676 26893TIP3 H142188 9.882 2.572 7.826 0.6043 1.7345 1.0292 26893TIP3 H242189 9.995 2.581 7.926 1.5761 -2.1499 0.4399 26894TIP3 OH242190 2.127 0.393 0.750 -0.2437 0.1492 0.1861 26894TIP3 H142191 2.222 0.404 0.753 -0.1450 -0.7234 2.6958 26894TIP3 H242192 2.115 0.303 0.719 -0.3639 0.8927 -2.0370 26895TIP3 OH242193 4.083 9.270 10.447 0.1636 0.1636 -0.3240 26895TIP3 H142194 4.136 9.290 10.370 0.4245 -2.2550 -0.8389 26895TIP3 H242195 3.996 9.250 10.412 0.1993 -0.6385 0.0226 26896TIP3 OH242196 11.165 5.534 2.737 0.0665 -0.1570 -0.8017 26896TIP3 H142197 11.228 5.564 2.671 1.5859 0.2439 0.7566 26896TIP3 H242198 11.210 5.462 2.782 0.1451 1.1919 1.4227 26897TIP3 OH242199 9.758 5.147 8.477 0.4192 -0.2317 -0.3093 26897TIP3 H142200 9.748 5.074 8.416 0.8213 -1.4748 1.0641 26897TIP3 H242201 9.826 5.119 8.538 0.5998 1.3043 0.2435 26898TIP3 OH242202 11.057 11.043 8.238 -0.0784 -0.2183 0.4123 26898TIP3 H142203 11.040 11.030 8.331 -2.5584 0.9019 0.1928 26898TIP3 H242204 11.100 11.129 8.233 0.5833 -0.5346 0.5424 26899TIP3 OH242205 4.650 3.369 11.065 0.1594 0.3119 -0.7790 26899TIP3 H142206 4.614 3.394 0.082 0.0851 0.2668 -0.7964 26899TIP3 H242207 4.593 3.298 11.035 -0.0204 0.5488 -1.0140 26900TIP3 OH242208 10.751 11.215 1.045 -0.1679 0.4046 -0.5921 26900TIP3 H142209 10.813 11.201 1.116 -0.5357 0.8544 -0.1722 26900TIP3 H242210 10.736 11.128 1.008 2.2224 0.4988 -2.0094 26901TIP3 OH242211 7.220 6.556 2.259 0.8814 -0.1070 0.0504 26901TIP3 H142212 7.228 6.514 2.345 1.3615 0.0117 0.0656 26901TIP3 H242213 7.280 6.507 2.203 1.4779 0.5830 0.0792 26902TIP3 OH242214 9.318 1.553 9.740 0.1222 0.4020 -0.1410 26902TIP3 H142215 9.283 1.477 9.785 0.7940 0.2882 0.2094 26902TIP3 H242216 9.360 1.605 9.809 -1.0975 1.5463 -0.2322 26903TIP3 OH242217 2.887 1.786 9.903 -0.5621 -0.7525 -0.4622 26903TIP3 H142218 2.862 1.697 9.927 0.7418 -0.7394 1.1403 26903TIP3 H242219 2.891 1.834 9.986 1.7043 -0.0213 -0.9042 26904TIP3 OH242220 8.915 3.284 0.747 0.5059 0.0767 0.2733 26904TIP3 H142221 8.877 3.346 0.685 -0.0613 -0.7682 -0.2530 26904TIP3 H242222 8.950 3.214 0.691 1.0650 -0.1231 0.8560 26905TIP3 OH242223 0.856 0.876 8.259 0.2794 -0.1194 0.2591 26905TIP3 H142224 0.894 0.938 8.197 0.8132 -0.6147 0.0726 26905TIP3 H242225 0.783 0.923 8.299 0.3441 0.4400 -0.2587 26906TIP3 OH242226 11.686 7.081 0.116 -0.7427 -0.0501 0.7197 26906TIP3 H142227 11.697 7.151 0.181 0.0552 -1.1802 1.8678 26906TIP3 H242228 11.723 7.003 0.159 1.6199 -0.4707 -1.8022 26907TIP3 OH242229 4.646 5.671 10.398 -0.0881 0.2302 0.2066 26907TIP3 H142230 4.650 5.763 10.373 -0.6607 0.1580 -0.1669 26907TIP3 H242231 4.723 5.658 10.454 -0.4506 1.1283 0.9300 26908TIP3 OH242232 5.060 2.822 2.104 -0.5858 0.0616 0.0159 26908TIP3 H142233 4.987 2.768 2.133 -0.5411 -0.4680 -0.8175 26908TIP3 H242234 5.131 2.801 2.166 -0.3006 -1.5014 -0.7813 26909TIP3 OH242235 9.134 6.470 2.047 -0.0942 0.3388 0.5225 26909TIP3 H142236 9.153 6.545 2.103 0.9296 0.7865 -0.3574 26909TIP3 H242237 9.143 6.505 1.958 0.6035 -0.8647 0.0961 26910TIP3 OH242238 11.060 11.177 10.052 0.0390 -0.9422 0.0094 26910TIP3 H142239 11.008 11.248 10.091 0.6329 -0.6623 0.3027 26910TIP3 H242240 11.023 11.167 9.964 -0.3444 -0.5746 0.1219 26911TIP3 OH242241 8.905 6.540 1.774 0.0700 -0.1564 -0.4068 26911TIP3 H142242 8.900 6.561 1.867 -0.8064 -0.9239 -0.2613 26911TIP3 H242243 8.850 6.605 1.731 0.0497 -0.1181 -0.3220 26912TIP3 OH242244 1.654 11.905 1.031 0.1228 0.3605 0.0200 26912TIP3 H142245 1.559 11.902 1.028 0.0878 0.7388 0.7099 26912TIP3 H242246 1.679 11.839 1.096 0.3535 0.0144 -0.4105 26913TIP3 OH242247 4.634 3.217 10.064 -0.3527 -0.8433 -0.2151 26913TIP3 H142248 4.715 3.194 10.110 -0.5437 -0.2296 0.4528 26913TIP3 H242249 4.577 3.254 10.132 -0.8021 -0.3052 -0.8623 26914TIP3 OH242250 2.659 5.760 3.399 -0.5551 -0.0574 -0.6509 26914TIP3 H142251 2.603 5.769 3.322 1.4211 0.2741 -2.1606 26914TIP3 H242252 2.661 5.666 3.417 -2.6834 0.0393 0.3702 26915TIP3 OH242253 6.164 4.374 1.904 0.6207 -0.0364 0.0337 26915TIP3 H142254 6.086 4.332 1.939 0.6565 -0.6605 -0.6049 26915TIP3 H242255 6.237 4.325 1.942 0.6740 -0.2008 -0.2746 26916TIP3 OH242256 3.911 0.103 8.966 0.5798 0.2253 0.5908 26916TIP3 H142257 3.830 0.149 8.946 0.6200 -0.0188 -0.1757 26916TIP3 H242258 3.901 0.018 8.924 1.0755 0.0441 0.8272 26917TIP3 OH242259 4.051 11.801 2.173 0.3016 0.0146 -0.0824 26917TIP3 H142260 3.971 11.853 2.177 0.3873 0.0658 3.3395 26917TIP3 H242261 4.035 11.739 2.102 -2.3000 0.7229 -0.2211 26918TIP3 OH242262 9.397 9.841 0.576 0.0019 0.2098 0.5744 26918TIP3 H142263 9.462 9.781 0.539 0.0553 -0.3651 1.5361 26918TIP3 H242264 9.401 9.919 0.521 2.5096 0.7517 1.3944 26919TIP3 OH242265 9.262 11.002 7.756 -0.1963 0.5242 0.2147 26919TIP3 H142266 9.253 11.038 7.844 0.0142 2.7656 -0.5918 26919TIP3 H242267 9.178 11.020 7.714 -0.2515 -0.4096 -0.0906 26920TIP3 OH242268 10.747 11.526 7.470 -0.3816 0.0841 -0.3176 26920TIP3 H142269 10.794 11.549 7.550 -0.5434 -1.1552 0.1621 26920TIP3 H242270 10.788 11.579 7.402 -2.0581 3.2962 0.9714 26921TIP3 OH242271 4.925 2.875 8.595 0.2271 0.1785 -0.0440 26921TIP3 H142272 4.884 2.898 8.512 0.2008 -1.3218 -0.4673 26921TIP3 H242273 4.929 2.780 8.595 0.6452 0.1609 1.4802 26922TIP3 OH242274 2.887 7.854 0.558 0.2069 -0.2910 -0.2529 26922TIP3 H142275 2.854 7.932 0.602 0.5713 -0.2715 -0.0143 26922TIP3 H242276 2.980 7.869 0.547 0.4500 -1.0511 0.5822 26923TIP3 OH242277 11.462 3.581 8.712 -0.1372 -0.3440 -0.2195 26923TIP3 H142278 11.434 3.649 8.774 1.6292 -1.0479 1.4651 26923TIP3 H242279 11.503 3.514 8.766 2.4394 -0.5412 -2.1925 26924TIP3 OH242280 3.416 8.703 0.458 0.1959 0.1298 0.6562 26924TIP3 H142281 3.343 8.650 0.491 -0.2246 0.9425 1.0583 26924TIP3 H242282 3.379 8.790 0.445 0.8192 0.2794 -0.2313 26925TIP3 OH242283 7.732 0.867 8.448 0.3978 -0.4517 0.4693 26925TIP3 H142284 7.667 0.936 8.437 0.5177 -0.0586 1.9890 26925TIP3 H242285 7.780 0.865 8.365 -0.4386 0.4004 -0.0542 26926TIP3 OH242286 8.900 5.753 8.441 -0.1614 -0.3170 0.1387 26926TIP3 H142287 8.933 5.677 8.393 0.4864 -0.3802 0.6723 26926TIP3 H242288 8.812 5.728 8.468 -0.6402 -0.1830 -1.2288 26927TIP3 OH242289 0.589 5.217 7.722 0.1276 -0.3994 -0.1654 26927TIP3 H142290 0.602 5.143 7.781 1.2576 -0.5610 -0.5973 26927TIP3 H242291 0.528 5.185 7.655 -0.8281 -0.3449 0.6508 26928TIP3 OH242292 6.090 3.079 4.104 0.3436 -0.5307 -0.0046 26928TIP3 H142293 6.047 3.082 4.190 0.7464 -2.7381 0.3388 26928TIP3 H242294 6.035 3.022 4.052 1.6575 -1.6104 -0.2532 26929TIP3 OH242295 9.413 2.882 2.242 -0.0678 0.0064 -0.0744 26929TIP3 H142296 9.503 2.865 2.215 -0.1444 1.5019 -1.4119 26929TIP3 H242297 9.365 2.894 2.160 -0.7228 2.8074 0.6393 26930TIP3 OH242298 1.616 2.830 2.973 -0.0754 -0.2181 0.2360 26930TIP3 H142299 1.525 2.840 2.945 0.3867 0.6199 -1.0494 26930TIP3 H242300 1.610 2.791 3.060 -1.6988 0.9716 0.6975 26931TIP3 OH242301 6.986 1.061 0.450 -0.9668 -0.1631 -0.0265 26931TIP3 H142302 6.945 1.040 0.534 2.4566 2.2465 2.5316 26931TIP3 H242303 7.065 1.008 0.447 -0.4906 0.5739 -1.2499 26932TIP3 OH242304 3.766 6.602 10.243 -0.2368 -0.2947 0.1185 26932TIP3 H142305 3.704 6.675 10.243 -1.1719 -1.0777 0.4804 26932TIP3 H242306 3.782 6.584 10.150 -0.8417 -0.3308 0.0183 26933TIP3 OH242307 11.376 0.537 1.089 -0.0984 -0.0414 -0.3177 26933TIP3 H142308 11.314 0.521 1.160 0.5510 -1.4180 -0.0363 26933TIP3 H242309 11.338 0.492 1.013 0.5279 -0.9109 -0.1396 26934TIP3 OH242310 1.855 0.534 3.044 -0.0675 -0.8258 0.0303 26934TIP3 H142311 1.838 0.628 3.048 3.4050 -0.0606 0.2136 26934TIP3 H242312 1.888 0.513 3.132 -2.7092 -2.7649 0.6734 26935TIP3 OH242313 12.078 6.731 9.874 0.4696 0.1178 0.5557 26935TIP3 H142314 12.119 6.718 9.789 0.3133 -1.3454 0.6764 26935TIP3 H242315 12.123 6.670 9.932 -1.9286 -1.7251 0.6535 26936TIP3 OH242316 4.797 7.753 8.327 0.1154 0.4104 0.2474 26936TIP3 H142317 4.767 7.757 8.417 0.1680 0.0670 0.2816 26936TIP3 H242318 4.804 7.845 8.300 0.9224 0.5451 0.8656 26937TIP3 OH242319 9.224 5.595 0.501 0.3273 -0.0983 -0.5342 26937TIP3 H142320 9.209 5.522 0.441 0.1529 1.1527 -2.0674 26937TIP3 H242321 9.146 5.649 0.494 0.1598 -0.0609 1.0906 26938TIP3 OH242322 10.446 0.855 2.868 0.2585 0.2392 -0.6444 26938TIP3 H142323 10.479 0.795 2.801 1.1025 -0.4529 0.3415 26938TIP3 H242324 10.367 0.893 2.831 0.1762 -0.8621 -1.6325 26939TIP3 OH242325 7.553 1.163 10.765 -0.1953 -0.5424 -0.1498 26939TIP3 H142326 7.641 1.145 10.798 -0.1501 -0.1116 -0.0327 26939TIP3 H242327 7.494 1.123 10.829 -0.0936 -0.3764 0.0456 26940TIP3 OH242328 3.028 4.122 10.143 -0.3138 -0.0902 -0.6572 26940TIP3 H142329 3.084 4.073 10.202 1.0584 -1.8498 -3.2496 26940TIP3 H242330 2.940 4.086 10.157 0.1840 -1.2635 -0.4555 26941TIP3 OH242331 2.529 11.779 8.580 -0.6116 0.0364 -0.0398 26941TIP3 H142332 2.467 11.795 8.651 0.9285 -2.0872 1.8970 26941TIP3 H242333 2.592 11.717 8.616 2.1781 1.3962 -2.1880 26942TIP3 OH242334 6.514 9.089 8.736 -0.6062 0.4146 0.0212 26942TIP3 H142335 6.575 9.146 8.782 -1.5109 1.8107 -0.4574 26942TIP3 H242336 6.561 9.059 8.659 0.7397 -1.5092 1.4977 26943TIP3 OH242337 8.687 6.003 10.607 0.7151 -0.0744 0.9286 26943TIP3 H142338 8.714 6.076 10.551 1.7211 0.3085 1.8813 26943TIP3 H242339 8.641 5.943 10.547 -0.2743 1.3903 0.1685 26944TIP3 OH242340 11.885 3.181 0.258 0.3439 0.4274 0.6430 26944TIP3 H142341 11.957 3.138 0.211 1.1841 0.6399 1.7047 26944TIP3 H242342 11.859 3.118 0.325 -0.2982 0.4574 0.4251 26945TIP3 OH242343 11.585 7.451 2.132 -0.2265 0.0768 0.4844 26945TIP3 H142344 11.531 7.475 2.057 0.8995 -0.4526 -0.5321 26945TIP3 H242345 11.654 7.395 2.095 0.9045 0.5763 1.7592 26946TIP3 OH242346 7.262 1.394 2.563 -0.2136 0.2831 0.1009 26946TIP3 H142347 7.326 1.461 2.538 -0.7183 1.3491 1.5267 26946TIP3 H242348 7.307 1.311 2.551 0.7768 0.9245 -0.7476 26947TIP3 OH242349 11.315 6.036 0.664 -0.0475 0.0275 -0.2799 26947TIP3 H142350 11.334 6.048 0.757 -0.2815 0.8141 -0.3252 26947TIP3 H242351 11.288 5.944 0.657 2.6857 -0.8622 -0.0606 26948TIP3 OH242352 8.178 4.062 8.679 -0.4951 -0.6423 0.2166 26948TIP3 H142353 8.172 4.132 8.615 0.9132 -2.0685 -1.6119 26948TIP3 H242354 8.089 4.030 8.689 -0.7138 -0.5638 -1.2827 26949TIP3 OH242355 7.910 6.033 9.001 -0.4064 0.4780 0.2242 26949TIP3 H142356 7.876 6.115 9.036 -1.4512 -0.4328 1.4395 26949TIP3 H242357 8.002 6.030 9.029 -0.4800 1.0288 0.5188 26950TIP3 OH242358 1.433 6.353 0.012 -0.1876 0.1934 0.9902 26950TIP3 H142359 1.348 6.392 11.057 -1.7784 -2.3102 2.1894 26950TIP3 H242360 1.428 6.264 11.046 2.5953 0.3557 -0.0917 26951TIP3 OH242361 9.153 7.579 2.006 -0.3174 -0.4373 0.1260 26951TIP3 H142362 9.146 7.618 2.093 2.3106 -1.8879 1.1260 26951TIP3 H242363 9.197 7.496 2.021 -1.3388 -1.5425 -2.4455 26952TIP3 OH242364 7.566 5.807 8.188 -0.4225 -0.0492 -0.1561 26952TIP3 H142365 7.600 5.734 8.239 -0.2173 -1.2181 -1.8564 26952TIP3 H242366 7.562 5.774 8.098 1.4897 2.5988 -1.3666 26953TIP3 OH242367 9.535 9.774 8.228 0.5488 0.4097 0.4097 26953TIP3 H142368 9.551 9.747 8.137 -2.7432 0.5502 -0.3452 26953TIP3 H242369 9.528 9.692 8.276 -0.0554 0.2362 0.0362 26954TIP3 OH242370 11.120 9.436 9.430 -0.1034 0.6112 0.4472 26954TIP3 H142371 11.033 9.401 9.412 0.5123 -1.1286 0.7096 26954TIP3 H242372 11.170 9.419 9.350 0.2311 0.8503 0.6013 26955TIP3 OH242373 10.559 3.321 10.546 0.2637 0.5299 -0.1690 26955TIP3 H142374 10.467 3.306 10.526 -0.0245 0.3543 1.1835 26955TIP3 H242375 10.583 3.250 10.605 1.9371 -0.7735 -2.2727 26956TIP3 OH242376 1.161 6.500 8.208 0.2427 -0.0526 0.3327 26956TIP3 H142377 1.205 6.565 8.153 1.4509 0.5372 1.9303 26956TIP3 H242378 1.163 6.420 8.156 1.8084 0.3564 -0.2947 26957TIP3 OH242379 3.500 6.144 2.516 1.2061 0.0385 -0.0911 26957TIP3 H142380 3.442 6.079 2.476 1.1663 0.0587 -0.0671 26957TIP3 H242381 3.588 6.117 2.491 1.1238 0.7384 -1.2087 26958TIP3 OH242382 5.686 0.075 1.487 -0.2982 0.0069 -0.0189 26958TIP3 H142383 5.695 12.159 1.441 0.0963 -0.0943 0.2432 26958TIP3 H242384 5.639 0.054 1.567 0.0674 -0.0151 0.1913 26959TIP3 OH242385 0.993 6.319 0.968 0.3791 -1.0470 -0.7337 26959TIP3 H142386 0.997 6.224 0.969 -1.5820 -1.1697 -0.9730 26959TIP3 H242387 0.924 6.340 0.905 -0.2640 0.4633 0.4126 26960TIP3 OH242388 2.219 2.470 1.999 -0.6533 0.1304 -0.4034 26960TIP3 H142389 2.141 2.524 1.987 -1.5034 -0.6291 1.2970 26960TIP3 H242390 2.193 2.404 2.063 1.3982 -0.1424 0.2400 26961TIP3 OH242391 9.442 9.679 7.706 -0.7145 -0.2984 0.1594 26961TIP3 H142392 9.404 9.661 7.621 0.8840 1.5195 -1.0403 26961TIP3 H242393 9.490 9.762 7.694 -3.1497 1.9108 3.6620 26962TIP3 OH242394 4.724 1.465 4.386 -0.3367 0.2252 -0.1184 26962TIP3 H142395 4.748 1.538 4.328 1.5081 1.1624 1.7016 26962TIP3 H242396 4.807 1.424 4.409 -1.0064 -0.1559 1.7843 26963TIP3 OH242397 11.695 9.819 7.716 -0.2920 -0.1414 -0.6324 26963TIP3 H142398 11.700 9.823 7.621 -0.6623 1.9932 -0.6283 26963TIP3 H242399 11.646 9.739 7.735 2.2596 -2.2020 -2.0497 26964TIP3 OH242400 6.272 2.817 10.398 -0.2960 -0.0785 -0.0995 26964TIP3 H142401 6.296 2.758 10.327 1.2715 1.2560 -0.7510 26964TIP3 H242402 6.200 2.773 10.442 0.9736 -2.6205 -0.3506 26965TIP3 OH242403 10.361 5.761 1.152 -0.2389 0.3042 -0.4046 26965TIP3 H142404 10.394 5.802 1.072 -0.0529 0.4437 -0.2575 26965TIP3 H242405 10.414 5.799 1.222 -0.5446 0.3393 -0.1918 26966TIP3 OH242406 5.146 8.542 2.445 0.0494 0.0429 0.1172 26966TIP3 H142407 5.053 8.521 2.446 -0.1007 0.6817 0.1621 26966TIP3 H242408 5.159 8.593 2.365 0.6015 -1.0591 -0.5129 26967TIP3 OH242409 1.408 4.027 0.596 -0.6007 -0.1581 0.0956 26967TIP3 H142410 1.492 4.005 0.555 0.0475 -0.2664 1.4094 26967TIP3 H242411 1.352 3.952 0.577 -1.0834 0.7720 -2.4958 26968TIP3 OH242412 1.024 10.806 3.513 -0.3921 0.8372 -0.1017 26968TIP3 H142413 0.936 10.795 3.477 -0.8563 0.8537 1.0022 26968TIP3 H242414 1.040 10.900 3.510 -1.6404 1.1984 2.4494 26969TIP3 OH242415 8.060 3.285 8.027 0.5557 -0.0902 0.0172 26969TIP3 H142416 8.107 3.338 7.962 2.6534 -2.4773 -0.5859 26969TIP3 H242417 7.979 3.259 7.983 0.2208 1.3280 -0.2289 26970TIP3 OH242418 4.355 11.107 1.028 0.1727 -0.4386 -0.3154 26970TIP3 H142419 4.300 11.039 0.990 -1.6684 0.4725 0.5881 26970TIP3 H242420 4.359 11.086 1.121 -1.5564 1.3427 0.2318 26971TIP3 OH242421 11.509 2.434 9.792 -0.0523 -0.8007 -0.6053 26971TIP3 H142422 11.428 2.462 9.749 -1.0754 1.6327 2.5318 26971TIP3 H242423 11.481 2.365 9.852 0.1714 -0.0197 0.4180 26972TIP3 OH242424 0.360 3.910 1.716 -0.1612 0.2798 0.2763 26972TIP3 H142425 0.410 3.966 1.656 -0.8722 -0.3064 -0.8890 26972TIP3 H242426 0.282 3.962 1.737 0.3975 0.7543 1.2434 26973TIP3 OH242427 1.983 6.321 9.571 -0.0981 -0.3251 -0.1151 26973TIP3 H142428 1.927 6.322 9.648 -0.0552 2.1386 -0.0440 26973TIP3 H242429 1.923 6.303 9.498 -0.4430 -0.8078 0.2818 26974TIP3 OH242430 0.195 8.187 8.732 0.1131 -0.3459 0.3436 26974TIP3 H142431 0.185 8.093 8.721 -0.4813 -0.3028 0.4785 26974TIP3 H242432 0.183 8.223 8.644 -0.4030 -0.3386 0.4156 26975TIP3 OH242433 8.853 7.634 1.974 -0.0919 -1.0748 -0.1582 26975TIP3 H142434 8.933 7.634 1.922 -0.4330 1.3069 -0.7976 26975TIP3 H242435 8.879 7.599 2.059 1.2434 -1.7882 -0.8260 26976TIP3 OH242436 8.158 11.981 8.433 0.2950 -0.7800 -0.1667 26976TIP3 H142437 8.163 11.887 8.450 -1.7463 -0.9452 -0.2933 26976TIP3 H242438 8.124 12.018 8.514 -2.5266 -0.6753 -1.2904 26977TIP3 OH242439 5.939 8.258 1.135 0.1003 -0.2494 -0.3568 26977TIP3 H142440 6.023 8.272 1.179 0.3533 -0.9028 -0.6315 26977TIP3 H242441 5.879 8.235 1.206 0.1635 0.1335 -0.1707 26978TIP3 OH242442 0.649 11.163 0.929 0.2308 -0.6213 0.6671 26978TIP3 H142443 0.633 11.073 0.956 0.6005 -0.9728 -0.2637 26978TIP3 H242444 0.735 11.161 0.887 -0.7230 -0.3242 -1.4419 26979TIP3 OH242445 2.768 11.572 1.564 0.5266 -0.9008 0.2530 26979TIP3 H142446 2.847 11.612 1.527 0.7749 -0.5330 1.1557 26979TIP3 H242447 2.750 11.623 1.643 -1.0557 -0.5032 -0.3194 26980TIP3 OH242448 2.712 4.054 2.341 -0.0189 -0.2971 0.4795 26980TIP3 H142449 2.657 4.060 2.419 0.0693 0.6212 0.4849 26980TIP3 H242450 2.780 3.992 2.364 0.3589 0.4197 1.3683 26981TIP3 OH242451 10.425 9.825 8.644 0.4866 0.1528 -0.5131 26981TIP3 H142452 10.408 9.791 8.732 -0.4288 1.5392 -0.1190 26981TIP3 H242453 10.349 9.796 8.592 0.4798 0.2743 -0.5706 26982TIP3 OH242454 9.134 4.717 0.017 0.3824 -0.2380 -0.4661 26982TIP3 H142455 9.190 4.756 11.017 -1.1428 0.6125 -1.2872 26982TIP3 H242456 9.085 4.649 11.038 -0.1692 -0.1242 -0.0576 26983TIP3 OH242457 11.828 2.274 1.894 0.1221 -0.3787 -0.0652 26983TIP3 H142458 11.903 2.221 1.867 -0.4410 -0.9549 -0.5446 26983TIP3 H242459 11.855 2.314 1.977 1.5204 0.6240 -0.9559 26984TIP3 OH242460 3.093 9.081 3.044 0.6097 -0.1517 0.3369 26984TIP3 H142461 3.159 9.144 3.016 -1.9649 1.2152 -3.4946 26984TIP3 H242462 3.135 9.031 3.114 4.0271 3.4877 1.2206 26985TIP3 OH242463 6.405 1.622 1.894 0.4328 -0.8736 -0.4034 26985TIP3 H142464 6.477 1.563 1.870 2.2096 1.5696 -1.5338 26985TIP3 H242465 6.447 1.707 1.907 -1.5330 -0.2814 4.0131 26986TIP3 OH242466 9.426 12.126 9.782 -0.0406 -1.2593 -0.2772 26986TIP3 H142467 9.515 12.159 9.771 0.0739 -1.9434 -1.7528 26986TIP3 H242468 9.434 12.057 9.847 0.5155 -1.2971 -0.3775 26987TIP3 OH242469 7.205 3.263 7.548 0.1424 0.1802 -0.0862 26987TIP3 H142470 7.216 3.356 7.567 -0.8053 0.7193 -1.9811 26987TIP3 H242471 7.144 3.260 7.474 -1.9146 -2.0386 1.5093 26988TIP3 OH242472 3.659 2.827 7.637 -0.3882 0.6181 0.2504 26988TIP3 H142473 3.620 2.807 7.551 0.5383 -1.0817 0.1755 26988TIP3 H242474 3.685 2.741 7.671 2.3055 1.5554 0.7677 26989TIP3 OH242475 6.582 9.390 10.804 -0.9483 -0.0861 0.1443 26989TIP3 H142476 6.647 9.443 10.757 -0.5888 0.1190 0.8543 26989TIP3 H242477 6.500 9.403 10.756 -0.4426 -0.4509 -0.8381 26990TIP3 OH242478 2.436 11.299 8.115 -0.1708 -0.0351 0.3908 26990TIP3 H142479 2.489 11.373 8.083 0.4063 0.0816 1.5643 26990TIP3 H242480 2.349 11.315 8.080 0.3571 0.2331 -0.8726 26991TIP3 OH242481 1.640 0.590 2.030 0.4187 -0.6288 0.2614 26991TIP3 H142482 1.716 0.600 2.087 1.7927 -2.4297 -1.1188 26991TIP3 H242483 1.636 0.672 1.981 1.1058 -0.2914 0.7420 26992TIP3 OH242484 10.586 6.335 8.676 -0.1690 0.5486 -0.2126 26992TIP3 H142485 10.654 6.301 8.618 -0.6149 0.5411 -0.7394 26992TIP3 H242486 10.616 6.313 8.764 -1.8513 -4.1929 -0.4860 26993TIP3 OH242487 7.447 11.763 3.504 0.1070 0.0269 -0.0757 26993TIP3 H142488 7.408 11.753 3.591 1.4904 -0.7644 0.4857 26993TIP3 H242489 7.534 11.725 3.512 0.6106 0.7742 -1.5775 26994TIP3 OH242490 3.647 7.988 9.817 -0.2801 0.4349 0.0256 26994TIP3 H142491 3.658 8.067 9.869 -1.0112 1.0372 -0.7116 26994TIP3 H242492 3.736 7.959 9.798 -0.0095 0.9500 0.4792 26995TIP3 OH242493 6.377 8.940 2.831 -0.6439 0.0911 0.0105 26995TIP3 H142494 6.387 8.898 2.917 0.4692 -2.3778 -1.2161 26995TIP3 H242495 6.320 8.882 2.782 -1.0881 1.3473 -1.0126 26996TIP3 OH242496 12.057 11.830 6.838 -0.6169 -0.3222 -0.5695 26996TIP3 H142497 12.123 11.787 6.784 -0.0709 0.5394 -0.6087 26996TIP3 H242498 11.974 11.805 6.799 -0.3210 -1.3583 -0.5693 26997TIP3 OH242499 8.112 11.691 2.058 0.5975 -0.1541 0.0597 26997TIP3 H142500 8.062 11.614 2.029 0.6831 -0.0213 -0.4594 26997TIP3 H242501 8.069 11.718 2.139 -0.2424 0.0209 -0.4277 26998TIP3 OH242502 0.194 0.018 9.270 0.1157 -0.2611 -0.1134 26998TIP3 H142503 0.135 12.165 9.198 0.1686 -0.9952 0.0547 26998TIP3 H242504 0.225 12.102 9.302 -1.1280 -0.0437 1.8129 26999TIP3 OH242505 6.940 9.168 2.406 0.1527 0.3905 -0.5545 26999TIP3 H142506 6.910 9.078 2.406 0.9902 0.0932 -0.0001 26999TIP3 H242507 6.862 9.220 2.422 -0.4534 -0.1857 -1.6095 27000TIP3 OH242508 10.026 6.665 10.789 -0.2071 -0.4436 -0.6592 27000TIP3 H142509 10.055 6.576 10.768 0.1519 -0.1880 -1.2959 27000TIP3 H242510 9.954 6.653 10.851 2.8306 -1.0626 3.1084 27001TIP3 OH242511 1.720 11.066 0.101 -0.4064 0.3307 -0.0360 27001TIP3 H142512 1.789 11.131 0.086 0.4711 -1.0077 -2.4682 27001TIP3 H242513 1.640 11.117 0.111 0.5279 1.8344 -0.0155 27002TIP3 OH242514 7.606 4.929 1.773 0.0811 -0.0889 -0.1017 27002TIP3 H142515 7.567 4.854 1.729 -0.7832 0.5072 -0.3815 27002TIP3 H242516 7.572 4.924 1.863 1.7630 -1.2468 0.5119 27003TIP3 OH242517 1.921 8.930 10.985 0.2399 -0.3092 0.0970 27003TIP3 H142518 1.966 8.976 11.056 -0.8488 0.9117 0.0370 27003TIP3 H242519 1.834 8.911 11.020 0.1835 -1.0206 -0.4061 27004TIP3 OH242520 0.942 7.523 2.110 0.3683 -0.0717 -0.5176 27004TIP3 H142521 0.928 7.616 2.125 -1.8939 0.0360 -2.6820 27004TIP3 H242522 0.915 7.481 2.192 -1.9044 0.9943 -0.6525 27005TIP3 OH242523 3.973 2.950 9.521 0.1760 0.1607 -0.3552 27005TIP3 H142524 3.922 3.019 9.478 -2.7880 -1.3585 0.4665 27005TIP3 H242525 4.002 2.893 9.450 1.3252 1.3368 -0.8826 27006TIP3 OH242526 9.942 8.353 1.201 -0.8662 -0.0389 -0.0437 27006TIP3 H142527 10.005 8.425 1.191 -2.2672 1.4910 1.5125 27006TIP3 H242528 9.966 8.311 1.283 0.8253 -2.3657 -1.6193 27007TIP3 OH242529 8.370 11.937 9.159 -0.8662 0.0176 0.0749 27007TIP3 H142530 8.276 11.942 9.140 -1.5164 -0.0704 2.7908 27007TIP3 H242531 8.383 11.848 9.192 0.1502 0.0790 -0.1325 27008TIP3 OH242532 2.556 5.654 2.457 -0.2104 0.2910 0.1566 27008TIP3 H142533 2.601 5.709 2.520 0.4837 -0.4393 0.3113 27008TIP3 H242534 2.487 5.611 2.508 -1.0363 1.3166 -0.0558 27009TIP3 OH242535 0.081 11.782 9.759 -0.0247 0.0818 -0.0926 27009TIP3 H142536 0.162 11.771 9.809 -0.0955 -0.9565 -0.1920 27009TIP3 H242537 0.032 11.702 9.774 -1.3073 0.9234 0.4219 27010TIP3 OH242538 2.491 6.335 1.085 0.1951 0.1445 -0.3257 27010TIP3 H142539 2.552 6.262 1.081 -1.1372 -1.0954 0.8885 27010TIP3 H242540 2.435 6.324 1.008 -1.5354 -1.6176 1.0705 27011TIP3 OH242541 9.816 12.064 3.184 0.3146 0.1578 -0.0992 27011TIP3 H142542 9.796 11.995 3.247 2.7553 -0.7584 -0.2259 27011TIP3 H242543 9.883 12.117 3.227 0.4208 0.8452 -1.0684 27012TIP3 OH242544 5.961 1.179 8.573 0.1248 0.0708 -0.6642 27012TIP3 H142545 6.006 1.187 8.489 -0.3434 -1.6277 -1.1062 27012TIP3 H242546 5.966 1.086 8.594 -0.3907 0.3619 0.8526 27013TIP3 OH242547 5.767 7.941 9.206 -0.2983 -0.4774 -0.1844 27013TIP3 H142548 5.768 8.026 9.162 0.7412 1.2727 2.9026 27013TIP3 H242549 5.843 7.894 9.170 -0.4744 0.1536 -1.4210 27014TIP3 OH242550 0.960 3.846 10.593 0.3364 0.1091 -0.0545 27014TIP3 H142551 0.933 3.928 10.634 -1.4645 -0.4693 0.0121 27014TIP3 H242552 0.907 3.840 10.513 1.8342 -0.0911 -1.0826 27015TIP3 OH242553 10.451 4.583 9.329 0.6626 -0.6070 0.7114 27015TIP3 H142554 10.532 4.592 9.378 0.8549 -0.0240 0.3049 27015TIP3 H242555 10.447 4.663 9.275 1.4263 -2.0431 -1.6541 27016TIP3 OH242556 5.886 2.668 2.181 -0.5036 0.1070 0.0125 27016TIP3 H142557 5.835 2.649 2.102 0.3925 -0.4743 -0.4376 27016TIP3 H242558 5.931 2.750 2.162 -0.6362 0.2002 0.0977 27017TIP3 OH242559 2.140 11.232 8.601 -0.0163 -0.3538 0.2182 27017TIP3 H142560 2.196 11.309 8.594 -0.3186 -0.0189 1.3560 27017TIP3 H242561 2.201 11.159 8.612 0.2437 -0.1655 0.0241 27018TIP3 OH242562 12.125 7.928 3.380 -0.0038 0.0222 -0.1547 27018TIP3 H142563 0.009 7.962 3.308 1.0444 -3.3037 -1.1640 27018TIP3 H242564 12.036 7.960 3.364 0.6152 1.0289 -1.7535 27019TIP3 OH242565 5.385 8.388 1.502 0.6834 -0.6295 0.0893 27019TIP3 H142566 5.467 8.436 1.508 0.9838 -1.1906 0.6312 27019TIP3 H242567 5.358 8.397 1.411 1.3955 -0.5201 -0.1161 27020TIP3 OH242568 10.967 8.535 2.861 0.4400 -0.1776 -0.3126 27020TIP3 H142569 10.929 8.544 2.948 1.8364 0.7107 0.2392 27020TIP3 H242570 10.897 8.496 2.808 -0.3693 -0.8962 1.2278 27021TIP3 OH242571 8.910 9.964 1.545 0.1093 0.3951 -0.4240 27021TIP3 H142572 8.921 9.917 1.462 0.9386 2.3288 -1.4727 27021TIP3 H242573 8.815 9.965 1.559 0.0962 -3.0186 0.5783 27022TIP3 OH242574 7.510 4.667 2.994 0.4501 -0.0194 0.2343 27022TIP3 H142575 7.542 4.591 3.042 2.8736 1.3103 0.8913 27022TIP3 H242576 7.589 4.713 2.966 -0.8975 0.7827 -2.6592 27023TIP3 OH242577 6.502 3.882 2.975 -0.2546 -0.4245 -0.3990 27023TIP3 H142578 6.570 3.943 2.947 -0.6598 1.2052 1.8689 27023TIP3 H242579 6.423 3.913 2.930 -0.1130 -0.3556 -0.6027 27024TIP3 OH242580 8.492 10.970 8.558 0.1109 -0.0578 0.0399 27024TIP3 H142581 8.454 11.007 8.478 -0.9724 -0.4419 0.3722 27024TIP3 H242582 8.439 11.005 8.629 0.9903 0.1735 0.5981 27025TIP3 OH242583 10.068 10.209 8.204 -0.1140 -0.5362 0.0850 27025TIP3 H142584 10.011 10.266 8.153 -0.2548 -1.3360 -0.6763 27025TIP3 H242585 10.142 10.264 8.227 -0.9563 0.3878 0.6823 27026TIP3 OH242586 6.741 10.562 2.943 -0.3989 -0.8320 -0.7189 27026TIP3 H142587 6.833 10.538 2.956 0.4535 1.4493 -1.9490 27026TIP3 H242588 6.692 10.494 2.988 1.9199 -0.2791 3.0454 27027TIP3 OH242589 4.005 9.458 2.600 0.3796 -0.2126 0.1471 27027TIP3 H142590 3.924 9.484 2.642 -0.0668 -0.7525 -0.3680 27027TIP3 H242591 4.058 9.538 2.599 -0.6602 0.4934 -0.7011 27028TIP3 OH242592 0.788 3.019 2.527 -0.0496 0.0378 -0.0543 27028TIP3 H142593 0.774 2.969 2.608 1.6257 -1.8748 -0.8498 27028TIP3 H242594 0.878 2.998 2.502 -0.3472 1.0278 -2.1294 27029TIP3 OH242595 8.819 11.647 0.409 -0.3472 -0.8367 0.2219 27029TIP3 H142596 8.837 11.725 0.462 0.8337 -1.6121 1.0163 27029TIP3 H242597 8.890 11.644 0.345 0.5903 -2.1373 1.2669 27030TIP3 OH242598 2.671 8.297 10.241 0.1712 0.5331 -0.5527 27030TIP3 H142599 2.602 8.231 10.245 1.3343 -0.6683 0.3971 27030TIP3 H242600 2.751 8.247 10.223 1.3036 1.4995 1.5215 27031TIP3 OH242601 10.231 3.593 8.458 0.0822 -0.4387 0.1169 27031TIP3 H142602 10.207 3.513 8.504 -2.3822 1.0372 1.6271 27031TIP3 H242603 10.326 3.598 8.467 0.1354 -2.3902 1.2988 27032TIP3 OH242604 0.707 8.626 7.522 -0.2752 -0.3532 -0.0996 27032TIP3 H142605 0.801 8.609 7.534 -0.2599 -1.4164 -1.5394 27032TIP3 H242606 0.674 8.639 7.611 1.2879 0.3813 0.4095 27033TIP3 OH242607 2.903 3.132 1.901 0.7132 0.0321 -0.2809 27033TIP3 H142608 2.963 3.206 1.905 -0.8818 1.4217 -0.9474 27033TIP3 H242609 2.824 3.163 1.944 0.6267 -1.9757 1.1242 27034TIP3 OH242610 0.177 7.247 8.814 0.6788 -0.5186 -0.2190 27034TIP3 H142611 0.134 7.327 8.845 0.5608 -0.7479 0.2106 27034TIP3 H242612 0.125 7.176 8.850 1.7712 -0.8111 0.8575 27035TIP3 OH242613 10.742 7.573 10.659 -0.0805 -0.1102 1.0160 27035TIP3 H142614 10.678 7.544 10.725 -0.9877 0.3268 0.3497 27035TIP3 H242615 10.689 7.594 10.582 0.8902 0.1415 0.4019 27036TIP3 OH242616 9.760 3.403 9.992 0.0558 -0.3424 -0.0733 27036TIP3 H142617 9.845 3.444 10.011 -0.3635 0.2820 0.4869 27036TIP3 H242618 9.782 3.325 9.941 0.7915 1.1953 -2.2415 27037TIP3 OH242619 0.212 1.535 9.680 -0.1768 0.1629 0.1939 27037TIP3 H142620 0.187 1.448 9.648 1.0787 0.2825 -1.1934 27037TIP3 H242621 0.143 1.593 9.647 -0.4826 -0.1530 0.2689 27038TIP3 OH242622 11.906 1.889 1.465 -0.4243 0.2078 0.1125 27038TIP3 H142623 11.995 1.892 1.432 -1.1526 0.3725 -1.9966 27038TIP3 H242624 11.914 1.905 1.559 1.7490 0.1268 -0.0247 27039TIP3 OH242625 5.242 10.307 2.630 -0.3364 -0.5781 0.0799 27039TIP3 H142626 5.216 10.322 2.721 -0.8988 1.5014 -0.3628 27039TIP3 H242627 5.245 10.394 2.592 1.9446 -1.2224 -1.3795 27040TIP3 OH242628 9.931 6.847 9.436 0.0822 -0.2453 0.0672 27040TIP3 H142629 9.936 6.865 9.343 -3.3991 2.8115 0.2609 27040TIP3 H242630 9.839 6.825 9.452 0.3410 0.2405 2.8983 27041TIP3 OH242631 10.930 6.631 8.702 -0.6606 -0.4536 0.0301 27041TIP3 H142632 10.971 6.550 8.672 -0.5767 -1.0384 1.6180 27041TIP3 H242633 10.930 6.688 8.625 -0.2352 -1.7589 -0.9776 27042TIP3 OH242634 6.693 2.300 9.544 -0.5051 -0.3015 0.3021 27042TIP3 H142635 6.789 2.296 9.540 -0.3711 0.5373 2.0686 27042TIP3 H242636 6.665 2.255 9.464 1.3296 -1.5240 0.2784 27043TIP3 OH242637 5.433 1.974 0.450 -0.1979 0.7592 0.0269 27043TIP3 H142638 5.443 1.980 0.545 -2.2762 -0.0358 0.3439 27043TIP3 H242639 5.377 1.898 0.436 1.6059 -0.3347 -1.9961 27044TIP3 OH242640 5.948 11.686 8.405 -0.1679 0.0186 -0.2041 27044TIP3 H142641 5.968 11.769 8.363 0.5668 0.5984 1.2300 27044TIP3 H242642 5.925 11.627 8.333 0.6859 1.0678 -1.3652 27045TIP3 OH242643 4.012 9.896 1.120 -0.3226 0.5094 0.1177 27045TIP3 H142644 3.991 9.971 1.176 -0.0142 -1.1594 2.5730 27045TIP3 H242645 4.005 9.820 1.177 -0.2521 -1.3553 -2.1982 27046TIP3 OH242646 9.950 7.906 2.514 0.3675 -0.0372 0.0397 27046TIP3 H142647 10.012 7.971 2.547 1.5271 -0.6878 -0.7857 27046TIP3 H242648 9.976 7.892 2.423 -1.5457 0.3035 -0.5973 27047TIP3 OH242649 7.502 3.906 9.381 -0.1592 -0.1659 0.3739 27047TIP3 H142650 7.472 3.825 9.341 0.8140 -0.1914 -0.3416 27047TIP3 H242651 7.581 3.929 9.332 0.5243 0.3218 1.6668 27048TIP3 OH242652 11.450 8.051 7.263 -0.1549 0.7668 -0.2907 27048TIP3 H142653 11.388 8.082 7.196 -1.5030 1.3482 1.1623 27048TIP3 H242654 11.504 8.127 7.283 0.3494 0.5514 -0.7941 27049TIP3 OH242655 7.174 11.969 3.928 -0.7205 -0.0024 -0.6880 27049TIP3 H142656 7.263 11.974 3.962 -0.8796 0.5711 -0.3478 27049TIP3 H242657 7.137 12.056 3.943 -0.9661 0.1194 -1.8765 27050TIP3 OH242658 6.033 7.789 10.252 0.0488 0.1473 -0.0256 27050TIP3 H142659 5.999 7.869 10.212 1.0045 0.2934 -0.5778 27050TIP3 H242660 6.122 7.781 10.216 -0.4444 -1.7952 -0.9042 27051TIP3 OH242661 2.163 3.960 0.270 -0.0990 1.1174 0.2017 27051TIP3 H142662 2.231 3.939 0.207 -0.3726 2.0989 -0.4514 27051TIP3 H242663 2.180 3.903 0.345 1.9696 1.9154 0.4113 27052TIP3 OH242664 7.469 2.824 2.306 -0.1496 0.5094 0.2166 27052TIP3 H142665 7.528 2.843 2.233 -1.3792 2.0595 -0.4344 27052TIP3 H242666 7.471 2.729 2.314 0.4876 0.3435 -1.4341 27053TIP3 OH242667 12.009 10.006 1.385 -0.3659 0.6616 0.9252 27053TIP3 H142668 11.965 9.940 1.331 -0.2794 -0.9414 2.7049 27053TIP3 H242669 12.059 10.058 1.323 -2.4185 0.6927 -0.8481 27054TIP3 OH242670 3.268 7.126 0.101 0.0490 0.7191 0.0472 27054TIP3 H142671 3.305 7.053 0.150 -2.9748 0.9296 3.0276 27054TIP3 H242672 3.342 7.185 0.086 1.7111 -0.8304 1.7107 27055TIP3 OH242673 4.210 8.029 0.020 -0.0248 -0.0629 -0.1079 27055TIP3 H142674 4.179 7.978 0.095 -0.1266 0.0223 -0.0908 27055TIP3 H242675 4.257 7.966 11.034 -1.2605 -0.4784 -0.7411 27056TIP3 OH242676 0.460 11.906 0.446 -0.3070 0.2237 -0.3868 27056TIP3 H142677 0.474 11.814 0.466 -0.1527 0.6013 1.4917 27056TIP3 H242678 0.535 11.932 0.393 -0.6716 -0.8469 -1.4782 27057TIP3 OH242679 6.031 5.323 10.828 -0.0820 0.3251 -0.5981 27057TIP3 H142680 6.046 5.293 10.918 0.4082 0.4386 -0.6395 27057TIP3 H242681 5.960 5.267 10.796 0.4671 -0.4454 -0.4989 27058TIP3 OH242682 4.404 10.327 1.457 -0.1846 -0.7510 -0.1586 27058TIP3 H142683 4.333 10.263 1.463 -2.4259 1.7046 1.6756 27058TIP3 H242684 4.363 10.403 1.415 1.2711 0.8440 1.1989 27059TIP3 OH242685 10.617 11.111 8.698 0.0499 0.0222 0.1506 27059TIP3 H142686 10.549 11.044 8.689 -0.4806 0.3260 1.7107 27059TIP3 H242687 10.620 11.131 8.791 1.0589 1.2970 -0.1213 27060TIP3 OH242688 7.720 1.675 1.732 0.1282 -0.1325 -0.0637 27060TIP3 H142689 7.664 1.714 1.799 0.4981 0.0889 0.1200 27060TIP3 H242690 7.659 1.631 1.672 -0.2115 -0.2390 0.3548 27061TIP3 OH242691 7.612 5.787 10.410 -0.2847 -0.1864 -0.0138 27061TIP3 H142692 7.587 5.806 10.500 -1.2371 -2.0507 0.1553 27061TIP3 H242693 7.530 5.784 10.361 0.0127 -1.2632 -0.4968 27062TIP3 OH242694 2.117 9.804 10.802 0.2204 -0.5715 0.4507 27062TIP3 H142695 2.122 9.888 10.848 -0.9580 -0.7241 0.9161 27062TIP3 H242696 2.142 9.824 10.712 2.4244 -0.2320 1.0773 27063TIP3 OH242697 5.925 0.679 8.402 -0.4321 0.5731 -0.2042 27063TIP3 H142698 5.997 0.695 8.340 1.4923 -0.3449 1.6610 27063TIP3 H242699 5.897 0.766 8.428 1.2336 1.0019 0.3152 27064TIP3 OH242700 9.144 9.114 9.537 0.0375 0.3285 0.4751 27064TIP3 H142701 9.124 9.196 9.491 0.1671 -0.5601 -1.2001 27064TIP3 H242702 9.238 9.118 9.553 -0.0027 0.6180 0.6664 27065TIP3 OH242703 1.768 0.830 0.255 0.1457 0.0549 -0.2209 27065TIP3 H142704 1.845 0.884 0.239 -0.3868 0.7433 -0.4708 27065TIP3 H242705 1.801 0.740 0.249 0.8358 0.3346 -0.7850 27066TIP3 OH242706 9.609 5.080 2.170 -0.4689 -0.5763 0.1008 27066TIP3 H142707 9.592 5.065 2.077 1.4641 1.0125 -0.5898 27066TIP3 H242708 9.567 5.164 2.189 2.2247 1.0232 -0.4227 27067TIP3 OH242709 11.664 4.524 9.975 0.0271 -1.1872 0.1334 27067TIP3 H142710 11.672 4.460 9.905 0.6231 0.0117 -0.9414 27067TIP3 H242711 11.644 4.472 10.053 0.3231 -2.6457 -0.7226 27068TIP3 OH242712 9.910 10.296 7.997 0.1788 0.4454 -0.6207 27068TIP3 H142713 9.854 10.368 8.026 -0.1911 0.1870 -0.6964 27068TIP3 H242714 9.854 10.243 7.939 -0.0457 -0.8108 0.6992 27069TIP3 OH242715 1.716 5.293 8.743 0.2797 0.5676 -0.5289 27069TIP3 H142716 1.807 5.315 8.722 0.3594 -0.3108 -1.1816 27069TIP3 H242717 1.714 5.288 8.838 1.0519 0.0678 -0.5264 27070TIP3 OH242718 5.968 7.668 10.924 -0.2029 0.1309 -0.1627 27070TIP3 H142719 6.048 7.626 10.954 0.4824 1.4735 -0.0396 27070TIP3 H242720 5.993 7.715 10.844 -0.4846 1.7221 0.6242 27071TIP3 OH242721 0.204 12.090 10.843 -0.0523 0.1369 -0.0374 27071TIP3 H142722 0.147 12.014 10.856 0.1640 0.0664 0.5220 27071TIP3 H242723 0.234 12.113 10.931 0.1822 0.6416 -0.2435 27072TIP3 OH242724 6.949 11.436 0.226 0.6079 -0.1350 -0.2436 27072TIP3 H142725 6.952 11.366 0.292 0.1065 -0.7422 -0.8437 27072TIP3 H242726 6.975 11.393 0.144 2.3882 0.8714 -0.2504 27073TIP3 OH242727 1.140 7.112 1.904 -0.4461 -0.2213 0.1264 27073TIP3 H142728 1.181 7.052 1.842 -0.3627 -0.2391 0.1978 27073TIP3 H242729 1.183 7.196 1.889 -0.9644 -0.0382 -0.3686 27074TIP3 OH242730 4.394 9.059 10.146 -0.4878 0.1836 0.2153 27074TIP3 H142731 4.314 9.023 10.108 1.2855 -1.4811 -2.2806 27074TIP3 H242732 4.454 9.066 10.071 2.0031 0.4924 2.1307 27075TIP3 OH242733 1.109 10.289 10.604 0.6141 -0.1585 -0.0565 27075TIP3 H142734 1.023 10.282 10.647 -0.5946 -1.0866 -2.4443 27075TIP3 H242735 1.114 10.379 10.573 0.4790 -0.1120 0.0578 27076TIP3 OH242736 2.165 7.676 1.549 0.4016 0.2368 0.2640 27076TIP3 H142737 2.238 7.626 1.585 0.9504 -1.9304 -3.3385 27076TIP3 H242738 2.206 7.733 1.483 -0.8673 1.3581 0.4001 27077TIP3 OH242739 2.439 10.352 10.522 0.4012 -0.4439 0.0756 27077TIP3 H142740 2.480 10.437 10.502 -1.8895 0.9222 0.8788 27077TIP3 H242741 2.513 10.291 10.526 1.9050 0.8399 -3.4968 27078TIP3 OH242742 3.442 11.418 10.070 0.4659 -0.3636 0.2143 27078TIP3 H142743 3.485 11.380 10.147 -0.7984 -0.0498 1.1085 27078TIP3 H242744 3.377 11.353 10.044 -2.7853 1.5525 2.6738 27079TIP3 OH242745 11.596 11.057 7.326 -0.0340 -0.7538 -0.1634 27079TIP3 H142746 11.572 10.993 7.393 0.1600 0.2999 0.9440 27079TIP3 H242747 11.688 11.037 7.307 0.6892 0.4345 1.7084 27080TIP3 OH242748 5.027 6.239 0.037 0.0304 -0.3449 0.2206 27080TIP3 H142749 5.122 6.230 0.029 0.1014 -1.4907 1.7525 27080TIP3 H242750 5.008 6.207 0.126 -1.8845 -1.0805 -0.4112 27081TIP3 OH242751 8.598 9.177 10.476 0.8492 -0.2756 -0.3542 27081TIP3 H142752 8.585 9.216 10.390 1.3757 0.6548 -0.0223 27081TIP3 H242753 8.604 9.083 10.458 -0.4263 -0.2404 -1.1626 27082TIP3 OH242754 3.708 1.259 3.867 -0.7660 0.5495 0.1138 27082TIP3 H142755 3.663 1.333 3.909 -0.9894 0.1351 0.6176 27082TIP3 H242756 3.749 1.212 3.939 0.6981 1.0437 -0.3586 27083TIP3 OH242757 10.910 11.550 1.177 -0.1932 -0.6193 0.0066 27083TIP3 H142758 10.983 11.489 1.166 -1.3436 -2.0451 0.1704 27083TIP3 H242759 10.926 11.617 1.110 2.7651 0.6942 1.7982 27084TIP3 OH242760 6.838 5.327 1.988 -0.2950 0.1074 -0.0604 27084TIP3 H142761 6.843 5.232 1.994 1.6782 0.0789 -1.3431 27084TIP3 H242762 6.822 5.356 2.078 1.0843 -1.3643 0.7026 27085TIP3 OH242763 7.809 7.632 1.741 0.1263 0.6901 0.0531 27085TIP3 H142764 7.894 7.653 1.703 1.2885 0.3383 2.3323 27085TIP3 H242765 7.809 7.537 1.750 -0.8732 0.6020 -0.6577 27086TIP3 OH242766 5.796 2.136 3.022 0.3875 0.1743 -0.4821 27086TIP3 H142767 5.864 2.146 2.956 2.0001 0.6989 1.1549 27086TIP3 H242768 5.789 2.223 3.062 0.1946 -0.3587 0.6797 27087TIP3 OH242769 6.363 6.243 10.762 -0.2864 0.4895 0.1012 27087TIP3 H142770 6.370 6.197 10.845 0.8945 -1.1470 -0.8253 27087TIP3 H242771 6.438 6.303 10.761 -1.3838 1.9102 0.9850 27088TIP3 OH242772 6.428 1.130 9.987 0.4280 0.0429 0.2577 27088TIP3 H142773 6.479 1.183 10.048 0.4450 0.2540 0.0640 27088TIP3 H242774 6.339 1.164 9.996 0.2463 -0.5615 0.8560 27089TIP3 OH242775 1.386 9.090 1.278 0.6493 -0.1717 0.1910 27089TIP3 H142776 1.402 9.025 1.210 2.0544 -2.0308 2.1558 27089TIP3 H242777 1.421 9.171 1.243 -1.7642 -0.1684 -2.6285 27090TIP3 OH242778 9.214 0.131 2.100 0.1962 0.0221 -0.7329 27090TIP3 H142779 9.217 0.223 2.127 0.0024 -0.8380 2.7027 27090TIP3 H242780 9.141 0.127 2.038 -0.0830 2.1125 -0.6096 27091TIP3 OH242781 0.878 8.907 1.346 0.1997 -0.1259 -0.2168 27091TIP3 H142782 0.959 8.888 1.299 -1.0356 -0.6292 -2.2847 27091TIP3 H242783 0.836 8.977 1.296 0.1438 1.4179 1.8523 27092TIP3 OH242784 1.737 0.101 2.773 -0.1221 0.5388 0.3361 27092TIP3 H142785 1.758 0.179 2.824 1.0712 0.7349 -0.4193 27092TIP3 H242786 1.643 0.110 2.753 -0.6113 0.5104 2.3481 27093TIP3 OH242787 6.042 0.424 3.567 0.0560 0.1120 -0.3754 27093TIP3 H142788 6.032 0.519 3.564 -0.2734 0.0631 -1.3286 27093TIP3 H242789 6.030 0.401 3.659 -1.3144 0.8561 -0.3435 27094TIP3 OH242790 9.488 11.412 10.833 -0.4679 -0.1244 0.2331 27094TIP3 H142791 9.436 11.433 10.911 -0.8826 -2.1289 0.5593 27094TIP3 H242792 9.578 11.405 10.865 -0.4866 0.1002 0.3342 27095TIP3 OH242793 5.825 9.153 10.283 0.3918 -0.0943 0.2455 27095TIP3 H142794 5.908 9.109 10.267 0.1824 -0.7124 0.8028 27095TIP3 H242795 5.838 9.201 10.365 0.7470 1.2351 -0.5607 27096TIP3 OH242796 9.807 4.269 0.661 0.1500 -0.3547 -0.0776 27096TIP3 H142797 9.827 4.357 0.627 0.4462 -0.9833 -1.6077 27096TIP3 H242798 9.877 4.214 0.626 1.5514 -0.7804 3.0619 27097TIP3 OH242799 9.469 12.112 7.615 0.5350 -0.1996 -0.2344 27097TIP3 H142800 9.394 12.082 7.665 1.4100 -1.8426 0.1515 27097TIP3 H242801 9.468 12.060 7.534 0.9081 0.2167 -0.5171 27098TIP3 OH242802 6.706 10.029 8.243 0.2194 0.0763 -0.3401 27098TIP3 H142803 6.715 10.010 8.337 -0.2559 1.2559 -0.0399 27098TIP3 H242804 6.778 10.089 8.224 -0.9912 1.6504 -0.1823 27099TIP3 OH242805 7.128 12.069 9.322 0.6970 0.4381 -0.1871 27099TIP3 H142806 7.070 12.022 9.382 1.5482 -2.0296 -1.1426 27099TIP3 H242807 7.072 12.093 9.248 0.4237 0.1461 -0.0774 27100TIP3 OH242808 3.075 1.832 3.453 0.0583 0.1965 0.1594 27100TIP3 H142809 3.087 1.927 3.447 1.2718 0.0614 0.3238 27100TIP3 H242810 3.071 1.814 3.547 2.5435 -0.1978 0.2633 27101TIP3 OH242811 5.447 2.683 10.261 -0.3886 -0.1093 -0.1347 27101TIP3 H142812 5.540 2.704 10.255 -0.8064 1.5691 -2.1181 27101TIP3 H242813 5.444 2.595 10.299 1.9536 0.0088 0.4832 27102TIP3 OH242814 0.992 2.528 3.681 -0.5555 -0.1810 -0.1743 27102TIP3 H142815 0.926 2.490 3.739 -0.5769 -0.4733 -0.3903 27102TIP3 H242816 1.073 2.483 3.704 -0.3442 0.4332 0.3467 27103TIP3 OH242817 10.671 1.428 2.099 -0.1931 -0.2546 0.4970 27103TIP3 H142818 10.671 1.368 2.024 -3.1913 -0.4612 0.5171 27103TIP3 H242819 10.701 1.511 2.063 -0.3772 -0.6651 -0.6488 27104TIP3 OH242820 6.883 10.772 7.919 -0.0070 0.1704 0.3119 27104TIP3 H142821 6.952 10.838 7.918 -0.9586 1.2994 -2.9648 27104TIP3 H242822 6.849 10.771 7.830 -0.2111 -4.6808 0.1762 27105TIP3 OH242823 6.348 12.138 0.516 -0.3374 0.8036 -0.0834 27105TIP3 H142824 6.396 12.158 0.436 2.2185 -1.7638 0.6456 27105TIP3 H242825 6.374 0.037 0.578 1.4923 0.1218 -0.0621 27106TIP3 OH242826 3.636 10.726 3.556 -0.3519 0.5639 -0.0617 27106TIP3 H142827 3.675 10.728 3.644 0.8930 -2.4921 -0.4235 27106TIP3 H242828 3.578 10.650 3.558 -0.6953 0.7491 -1.7622 27107TIP3 OH242829 8.235 9.779 2.560 0.0488 0.5943 0.3337 27107TIP3 H142830 8.262 9.697 2.518 0.8674 1.2421 -0.4601 27107TIP3 H242831 8.277 9.847 2.507 -0.7738 1.5353 0.8606 27108TIP3 OH242832 6.664 8.297 7.504 -0.4536 -0.1065 -0.1625 27108TIP3 H142833 6.725 8.303 7.578 2.1302 -0.4220 -2.1446 27108TIP3 H242834 6.650 8.387 7.477 0.6564 -0.1094 -0.8179 27109TIP3 OH242835 2.000 2.672 8.224 0.1708 0.3921 -0.5648 27109TIP3 H142836 1.981 2.760 8.191 -0.6634 0.2737 -0.4250 27109TIP3 H242837 2.034 2.686 8.312 0.9497 0.6188 -0.8879 27110TIP3 OH242838 3.673 5.515 9.288 0.1467 -0.0627 -0.2618 27110TIP3 H142839 3.588 5.478 9.310 -0.2065 -0.6462 -2.3434 27110TIP3 H242840 3.718 5.526 9.372 -2.9419 2.8645 1.2191 27111TIP3 OH242841 8.055 2.232 9.214 0.1229 0.3231 0.4530 27111TIP3 H142842 8.144 2.267 9.222 0.6364 -0.6889 -0.5897 27111TIP3 H242843 8.033 2.205 9.303 0.7425 0.8556 0.7813 27112TIP3 OH242844 9.277 11.042 11.005 -0.7000 0.3667 -0.0902 27112TIP3 H142845 9.248 11.074 0.023 -1.1707 -1.0686 0.3066 27112TIP3 H242846 9.200 10.999 10.968 -0.6820 1.5134 -1.5271 27113TIP3 OH242847 8.588 1.127 1.202 0.2438 0.4586 -0.3100 27113TIP3 H142848 8.640 1.202 1.230 -1.9059 1.5610 1.0561 27113TIP3 H242849 8.536 1.160 1.129 0.7390 -0.3350 -1.0375 27114TIP3 OH242850 11.126 4.813 10.521 0.0548 0.1155 0.0560 27114TIP3 H142851 11.142 4.896 10.567 -2.1072 0.5058 0.1984 27114TIP3 H242852 11.116 4.749 10.592 -0.3603 0.1494 0.0302 27115TIP3 OH242853 3.688 4.498 5.126 0.5282 0.0693 -0.2138 27115TIP3 H142854 3.708 4.430 5.062 -2.0251 -0.0211 -1.0099 27115TIP3 H242855 3.606 4.469 5.167 -0.2292 2.2897 -0.0427 27116TIP3 OH242856 1.473 2.470 10.415 0.3487 0.3396 0.2356 27116TIP3 H142857 1.401 2.503 10.469 0.0891 -0.5940 0.4828 27116TIP3 H242858 1.451 2.378 10.399 0.2165 0.6802 -1.7955 27117TIP3 OH242859 5.768 3.408 2.607 0.0104 -0.1212 -0.3759 27117TIP3 H142860 5.693 3.352 2.626 -0.7289 1.3758 1.4387 27117TIP3 H242861 5.842 3.347 2.600 -0.8330 -1.3924 1.0936 27118TIP3 OH242862 0.520 0.603 1.627 -0.1209 -0.1230 -0.0141 27118TIP3 H142863 0.483 0.546 1.560 1.3223 -0.2782 -0.7059 27118TIP3 H242864 0.483 0.689 1.609 -1.6281 -0.6219 0.5049 27119TIP3 OH242865 10.034 4.718 7.426 -0.0327 -0.0444 0.7753 27119TIP3 H142866 10.019 4.722 7.331 -1.3572 -0.5311 0.9408 27119TIP3 H242867 10.027 4.809 7.455 -0.0231 0.0573 0.4663 27120TIP3 OH242868 10.160 7.190 0.112 0.3694 -0.5071 0.2966 27120TIP3 H142869 10.120 7.252 0.051 -0.4590 -1.7548 -0.5022 27120TIP3 H242870 10.086 7.140 0.147 0.9150 -0.3556 1.7299 27121TIP3 OH242871 3.461 11.630 7.758 -0.0350 -0.6818 -0.3564 27121TIP3 H142872 3.381 11.599 7.714 -1.2159 1.1523 0.4017 27121TIP3 H242873 3.474 11.567 7.829 -0.1076 -1.6547 -1.1645 27122TIP3 OH242874 3.305 6.326 9.893 -0.4623 -0.2590 0.1835 27122TIP3 H142875 3.398 6.338 9.873 0.0057 -3.3070 0.0418 27122TIP3 H242876 3.281 6.403 9.944 1.9078 0.9996 -0.4438 27123TIP3 OH242877 7.252 1.730 3.938 0.5128 -0.1620 0.0223 27123TIP3 H142878 7.297 1.658 3.982 2.9175 0.0052 -1.9320 27123TIP3 H242879 7.183 1.687 3.886 -0.8514 -0.5549 2.0321 27124TIP3 OH242880 10.356 4.464 3.256 0.2839 -0.2538 0.0614 27124TIP3 H142881 10.447 4.493 3.256 0.0505 0.5233 -0.5266 27124TIP3 H242882 10.352 4.395 3.189 0.4256 -0.2427 0.0427 27125TIP3 OH242883 9.829 0.204 0.488 0.1809 0.1986 -0.1427 27125TIP3 H142884 9.793 0.290 0.508 -0.6850 0.0061 -0.7898 27125TIP3 H242885 9.811 0.192 0.395 0.6445 -0.5237 -0.1485 27126TIP3 OH242886 8.135 4.382 8.051 -0.3702 0.7675 -0.6312 27126TIP3 H142887 8.056 4.409 8.097 -0.6643 0.7527 -1.1214 27126TIP3 H242888 8.180 4.464 8.032 0.5002 0.7064 0.9612 27127TIP3 OH242889 5.358 9.252 3.361 0.0779 -0.4779 0.3573 27127TIP3 H142890 5.276 9.287 3.327 1.6696 1.1961 -2.0280 27127TIP3 H242891 5.339 9.159 3.377 -2.6536 0.1564 1.4021 27128TIP3 OH242892 8.743 11.335 2.193 -0.0008 -0.4114 0.1716 27128TIP3 H142893 8.788 11.298 2.116 -1.0947 -0.4996 -0.4363 27128TIP3 H242894 8.653 11.306 2.184 -0.7685 1.8375 0.0359 27129TIP3 OH242895 1.633 1.677 9.123 -0.3629 0.3860 -0.3878 27129TIP3 H142896 1.691 1.610 9.086 2.7410 2.2054 0.8592 27129TIP3 H242897 1.594 1.719 9.046 0.5929 -0.3873 -1.3342 27130TIP3 OH242898 11.989 9.024 0.640 -0.2015 -0.0754 0.0449 27130TIP3 H142899 11.973 8.960 0.571 1.6539 -1.0317 0.4471 27130TIP3 H242900 11.949 8.986 0.718 -0.5923 0.0960 -0.0642 27131TIP3 OH242901 3.487 11.746 0.315 -0.5485 -0.2852 -0.2549 27131TIP3 H142902 3.544 11.778 0.385 -1.1130 1.0672 -0.3819 27131TIP3 H242903 3.457 11.825 0.271 -1.6785 -1.0275 -0.8611 27132TIP3 OH242904 0.236 6.605 9.826 -0.0954 0.1921 0.7113 27132TIP3 H142905 0.301 6.535 9.818 -1.4368 -1.0872 0.7104 27132TIP3 H242906 0.197 6.592 9.912 -1.3781 0.0320 0.1153 27133TIP3 OH242907 2.476 1.877 10.269 -0.0536 -0.4097 -0.2504 27133TIP3 H142908 2.492 1.966 10.238 -0.7037 -0.3511 -0.4231 27133TIP3 H242909 2.386 1.879 10.302 -0.1474 -1.0589 -0.4648 27134TIP3 OH242910 5.528 11.772 1.690 0.4748 -0.4004 -0.4473 27134TIP3 H142911 5.592 11.731 1.632 -1.5428 -2.0754 -1.6475 27134TIP3 H242912 5.537 11.723 1.773 0.4503 -0.9383 -0.7568 27135TIP3 OH242913 3.243 1.862 2.451 0.2390 0.0973 -0.3420 27135TIP3 H142914 3.325 1.835 2.493 0.0365 -0.2273 -0.1486 27135TIP3 H242915 3.199 1.780 2.431 0.4764 0.2313 -1.4938 27136TIP3 OH242916 10.987 4.732 7.579 -0.2384 0.0240 -0.2612 27136TIP3 H142917 11.077 4.763 7.575 -0.1130 0.1071 1.8680 27136TIP3 H242918 10.986 4.652 7.527 0.1085 1.9317 -3.4535 27137TIP3 OH242919 11.755 9.750 7.449 0.3824 -0.4347 -0.0614 27137TIP3 H142920 11.846 9.737 7.421 0.3851 -2.6459 0.7805 27137TIP3 H242921 11.706 9.681 7.403 -0.9770 0.9930 -0.8397 27138TIP3 OH242922 3.498 11.297 2.859 0.0708 0.6570 0.1855 27138TIP3 H142923 3.590 11.271 2.852 -0.5240 -1.5003 -0.1464 27138TIP3 H242924 3.479 11.293 2.952 -0.0035 -0.0841 0.1401 27139TIP3 OH242925 2.390 5.546 10.102 -0.5755 -0.0904 1.0083 27139TIP3 H142926 2.429 5.627 10.069 0.4843 -0.5853 0.9852 27139TIP3 H242927 2.402 5.483 10.031 -0.8694 -0.4168 1.2438 27140TIP3 OH242928 9.264 11.562 2.630 0.7361 0.5526 0.0291 27140TIP3 H142929 9.293 11.488 2.577 -1.1627 -0.6444 0.5757 27140TIP3 H242930 9.287 11.538 2.720 0.9663 1.0742 0.1166 27141TIP3 OH242931 0.533 0.700 1.026 0.1141 0.4378 -0.2923 27141TIP3 H142932 0.628 0.709 1.033 0.0555 0.2356 0.9215 27141TIP3 H242933 0.511 0.745 0.944 1.1176 1.5624 0.0284 27142TIP3 OH242934 0.268 1.053 2.088 0.1822 0.1234 -0.7569 27142TIP3 H142935 0.242 1.139 2.120 0.4372 -0.5408 1.3481 27142TIP3 H242936 0.209 1.036 2.015 -2.6016 0.3886 1.2903 27143TIP3 OH242937 11.348 7.864 7.443 -0.3958 0.3582 -0.3684 27143TIP3 H142938 11.397 7.914 7.378 -0.8714 -0.2666 -1.2192 27143TIP3 H242939 11.368 7.773 7.424 -0.3198 0.1656 0.5489 27144TIP3 OH242940 5.349 8.172 3.012 0.5248 -1.2628 0.2266 27144TIP3 H142941 5.258 8.151 2.991 1.1810 -3.8490 -0.4868 27144TIP3 H242942 5.351 8.177 3.108 -0.3071 -1.6226 0.2723 27145TIP3 OH242943 3.897 3.267 2.336 -0.2303 -0.5630 0.0263 27145TIP3 H142944 3.834 3.220 2.390 -0.6142 -0.6501 -0.4843 27145TIP3 H242945 3.918 3.345 2.386 0.3317 -1.2221 0.8361 27146TIP3 OH242946 2.093 1.168 3.323 0.4223 -0.1249 0.4772 27146TIP3 H142947 2.016 1.112 3.334 -0.4984 0.2391 -3.0642 27146TIP3 H242948 2.066 1.253 3.358 -0.0936 -0.4805 0.9603 27147TIP3 OH242949 1.172 11.416 1.251 0.0504 -1.0357 -0.3785 27147TIP3 H142950 1.200 11.331 1.215 1.7731 -0.4472 -0.5551 27147TIP3 H242951 1.236 11.478 1.215 -1.2768 0.3640 -0.3797 27148TIP3 OH242952 5.299 3.258 8.948 -0.0200 -0.4315 0.7212 27148TIP3 H142953 5.234 3.270 8.879 1.6458 0.9018 -0.7346 27148TIP3 H242954 5.254 3.283 9.028 -1.7925 -1.2463 0.0299 27149TIP3 OH242955 2.116 8.873 8.572 -0.2628 -0.0650 -0.1439 27149TIP3 H142956 2.192 8.870 8.631 -0.8739 0.0522 0.6768 27149TIP3 H242957 2.130 8.802 8.510 0.5148 -0.0446 0.0044 27150TIP3 OH242958 7.709 11.265 9.718 0.4457 -0.1162 -0.7038 27150TIP3 H142959 7.757 11.302 9.792 -0.8328 0.0395 0.0698 27150TIP3 H242960 7.758 11.186 9.694 0.3688 -0.6924 0.9294 27151TIP3 OH242961 7.037 0.659 10.918 -0.6384 0.3252 1.2618 27151TIP3 H142962 7.015 0.748 10.893 -0.8511 -0.3980 -1.4180 27151TIP3 H242963 7.132 0.655 10.912 -0.7195 0.0159 -0.1021 27152TIP3 OH242964 6.022 5.553 0.722 0.1153 -0.9430 -0.0203 27152TIP3 H142965 6.034 5.483 0.659 0.5414 -0.0272 -0.9828 27152TIP3 H242966 6.036 5.633 0.672 -0.0724 -0.1755 1.1171 27153TIP3 OH242967 11.652 12.058 1.893 -0.3162 0.4815 -0.4960 27153TIP3 H142968 11.651 11.989 1.959 -0.6168 1.9507 1.1090 27153TIP3 H242969 11.744 12.085 1.888 -0.3833 0.7458 -0.2811 27154TIP3 OH242970 7.352 4.475 10.789 -0.3917 -0.5485 0.2569 27154TIP3 H142971 7.440 4.450 10.818 0.4147 -0.6298 -2.0643 27154TIP3 H242972 7.327 4.547 10.848 1.1695 -0.5987 1.0357 27155TIP3 OH242973 3.096 4.336 0.300 -0.5903 0.0128 -0.0103 27155TIP3 H142974 3.127 4.405 0.358 0.1829 -0.8768 0.6709 27155TIP3 H242975 3.008 4.363 0.276 -0.4097 1.0866 0.4740 27156TIP3 OH242976 11.008 4.619 10.708 0.2064 0.3472 0.0371 27156TIP3 H142977 10.982 4.710 10.716 0.4678 0.4312 -0.0348 27156TIP3 H242978 10.933 4.569 10.738 0.5730 0.6138 1.4744 27157TIP3 OH242979 8.150 5.364 9.392 0.6946 0.2461 0.1522 27157TIP3 H142980 8.126 5.454 9.371 0.2970 -0.2545 -1.7873 27157TIP3 H242981 8.226 5.346 9.337 -0.8029 -1.3609 -1.5663 27158TIP3 OH242982 3.908 0.898 3.501 0.4833 -0.9386 -0.4492 27158TIP3 H142983 3.882 0.928 3.588 -0.4036 -1.4082 -0.5331 27158TIP3 H242984 3.894 0.804 3.503 -1.9177 -0.7048 -1.8203 27159TIP3 OH242985 10.421 4.825 3.307 -0.0638 -0.0791 0.3134 27159TIP3 H142986 10.418 4.881 3.384 -1.8440 1.1199 -0.5689 27159TIP3 H242987 10.351 4.761 3.321 -0.1453 -0.0920 -0.1396 27160TIP3 OH242988 5.029 0.233 2.254 -0.3336 -0.4450 0.4750 27160TIP3 H142989 4.956 0.171 2.244 -1.7352 1.1167 0.6929 27160TIP3 H242990 5.061 0.219 2.343 -0.9787 -0.4926 0.7026 27161TIP3 OH242991 9.988 6.861 10.148 -0.3989 -0.0740 0.6252 27161TIP3 H142992 10.010 6.773 10.179 0.0860 0.1605 0.9526 27161TIP3 H242993 9.978 6.851 10.053 1.2389 -0.1820 0.4302 27162TIP3 OH242994 2.772 2.875 10.087 0.4549 -0.4961 -0.4410 27162TIP3 H142995 2.729 2.814 10.147 -0.4744 0.6832 0.1413 27162TIP3 H242996 2.706 2.890 10.019 1.1286 -1.0469 -1.2325 27163TIP3 OH242997 10.380 3.677 9.317 -0.2847 0.4331 0.1559 27163TIP3 H142998 10.422 3.592 9.309 -0.9038 0.2737 -1.9620 27163TIP3 H242999 10.334 3.674 9.401 2.1045 -0.1695 1.5224 27164TIP3 OH243000 4.633 5.632 1.099 -0.5890 -0.3780 -0.4243 27164TIP3 H143001 4.666 5.656 1.186 -1.0981 -0.7283 -0.1347 27164TIP3 H243002 4.682 5.553 1.075 1.0936 0.8710 -1.3811 27165TIP3 OH243003 9.571 1.229 0.907 -0.3659 0.5483 0.3185 27165TIP3 H143004 9.658 1.258 0.878 -0.4643 0.1649 -0.3686 27165TIP3 H243005 9.557 1.277 0.989 0.3735 0.8290 0.2953 27166TIP3 OH243006 6.966 6.126 9.003 -0.3531 -0.1432 -0.1275 27166TIP3 H143007 7.003 6.088 8.924 -0.7644 0.4518 -0.6114 27166TIP3 H243008 6.872 6.132 8.985 -0.1529 2.6358 -0.7512 27167TIP3 OH243009 2.704 1.373 7.247 0.4306 0.0777 -0.6888 27167TIP3 H143010 2.735 1.443 7.305 1.4004 -0.0628 -1.0310 27167TIP3 H243011 2.674 1.419 7.169 -1.4886 0.3279 0.1319 27168TIP3 OH243012 0.072 5.518 7.909 -0.4230 -1.0827 -0.4509 27168TIP3 H143013 0.143 5.470 7.866 -0.4992 -0.3806 -1.4060 27168TIP3 H243014 12.160 5.472 7.881 -0.4645 -0.7024 -0.9645 27169TIP3 OH243015 11.739 0.354 7.624 -0.2359 -0.1271 -0.2575 27169TIP3 H143016 11.680 0.328 7.695 0.8010 1.6477 1.3829 27169TIP3 H243017 11.705 0.439 7.596 0.4031 0.0018 -0.6491 27170TIP3 OH243018 9.876 1.510 3.511 0.0585 0.0010 -0.2661 27170TIP3 H143019 9.958 1.499 3.559 -0.5855 1.7684 1.3574 27170TIP3 H243020 9.885 1.594 3.466 -0.6786 -0.0334 -0.4991 27171TIP3 OH243021 1.336 9.922 8.446 0.4559 -0.0740 -0.1357 27171TIP3 H143022 1.397 9.996 8.435 -0.2873 0.5723 0.0122 27171TIP3 H243023 1.381 9.864 8.508 0.6427 0.7245 0.5057 27172TIP3 OH243024 3.550 8.836 0.975 -0.3932 0.1801 -0.3070 27172TIP3 H143025 3.485 8.803 1.037 0.0846 -1.5727 -0.6826 27172TIP3 H243026 3.499 8.877 0.906 -1.0221 0.3233 0.2367 27173TIP3 OH243027 1.535 0.812 2.544 -0.3782 0.0436 -0.0427 27173TIP3 H143028 1.486 0.739 2.506 -0.5118 0.0905 0.0376 27173TIP3 H243029 1.621 0.808 2.503 0.0006 -0.8459 0.8167 27174TIP3 OH243030 6.869 5.849 11.046 -0.0708 -0.3732 0.1911 27174TIP3 H143031 6.783 5.870 0.016 -0.4588 -0.3048 -0.7006 27174TIP3 H243032 6.918 5.932 11.049 -0.3303 -0.2084 -0.0407 27175TIP3 OH243033 10.901 6.438 1.712 -0.6100 -0.6324 0.2233 27175TIP3 H143034 10.922 6.493 1.787 2.0062 -1.2123 -0.0119 27175TIP3 H243035 10.900 6.349 1.746 0.3658 -0.8798 -0.3590 27176TIP3 OH243036 10.319 8.568 0.475 -0.5222 -0.4956 0.2971 27176TIP3 H143037 10.368 8.518 0.410 -0.3958 1.0930 -0.8779 27176TIP3 H243038 10.364 8.652 0.481 -3.0443 1.0673 -0.8700 27177TIP3 OH243039 7.661 5.498 1.241 0.9625 -0.2566 0.0106 27177TIP3 H143040 7.690 5.572 1.295 0.2382 -0.0782 0.1626 27177TIP3 H243041 7.616 5.538 1.167 2.0976 -0.4967 -0.8349 27178TIP3 OH243042 3.077 11.907 4.072 -0.4038 -0.3533 -0.3443 27178TIP3 H143043 3.048 11.949 4.153 0.2640 -0.6969 0.0918 27178TIP3 H243044 3.122 11.828 4.102 0.9506 0.1468 -0.9633 27179TIP3 OH243045 11.559 8.215 10.916 -0.0894 -0.6687 0.3106 27179TIP3 H143046 11.567 8.288 10.854 -2.2103 0.2181 0.9894 27179TIP3 H243047 11.619 8.236 10.987 -1.0163 0.7173 0.7259 27180TIP3 OH243048 7.101 11.141 1.088 0.2371 0.1591 0.0296 27180TIP3 H143049 7.154 11.111 1.162 0.3004 -0.3709 -0.2291 27180TIP3 H243050 7.141 11.099 1.012 -0.0718 0.3877 -0.2599 27181TIP3 OH243051 6.102 9.829 8.208 0.2221 0.0865 0.1448 27181TIP3 H143052 6.034 9.897 8.211 -0.5185 -0.2941 -3.4031 27181TIP3 H243053 6.068 9.765 8.146 2.1838 -2.1216 1.2195 27182TIP3 OH243054 7.665 10.243 1.249 0.3801 0.0991 -0.3254 27182TIP3 H143055 7.673 10.236 1.153 -1.6616 0.6662 -0.5909 27182TIP3 H243056 7.728 10.179 1.283 1.1628 -0.1059 -2.0340 27183TIP3 OH243057 10.365 3.265 7.427 -0.2998 0.0695 0.6878 27183TIP3 H143058 10.380 3.291 7.336 -0.6670 1.8708 1.0962 27183TIP3 H243059 10.392 3.342 7.478 -0.1435 -0.8914 2.0999 27184TIP3 OH243060 0.748 5.587 10.293 -0.2089 0.1950 0.9191 27184TIP3 H143061 0.773 5.497 10.272 -0.9831 -0.0195 0.8625 27184TIP3 H243062 0.659 5.580 10.328 -1.0315 1.1139 -0.8469 27185TIP3 OH243063 3.387 4.764 2.966 0.4036 -0.3165 -0.4087 27185TIP3 H143064 3.441 4.782 3.043 1.1611 -2.2560 -0.4332 27185TIP3 H243065 3.443 4.710 2.910 -0.0322 1.2380 -2.4753 27186TIP3 OH243066 1.318 1.446 0.040 -0.9914 -0.0547 -0.4313 27186TIP3 H143067 1.361 1.531 0.049 0.4693 -0.9591 2.7414 27186TIP3 H243068 1.225 1.465 0.054 -0.5593 0.9686 1.4888 27187TIP3 OH243069 11.807 2.835 8.626 0.1140 -0.3605 -0.0239 27187TIP3 H143070 11.785 2.764 8.686 1.3698 -0.3155 0.5197 27187TIP3 H243071 11.775 2.914 8.670 2.1723 -0.1706 1.2773 27188TIP3 OH243072 10.063 1.444 1.502 0.1986 -0.5216 -0.2304 27188TIP3 H143073 10.113 1.422 1.423 -0.4467 -1.8546 -0.3004 27188TIP3 H243074 10.015 1.364 1.522 0.6755 -0.3550 1.7672 27189TIP3 OH243075 0.004 3.109 9.346 -0.2655 0.0106 0.3116 27189TIP3 H143076 0.098 3.119 9.359 -0.2001 -0.0412 -0.1096 27189TIP3 H243077 12.133 3.141 9.427 0.2226 -3.1714 1.9657 27190TIP3 OH243078 6.585 0.260 3.159 -0.2374 0.1797 0.6949 27190TIP3 H143079 6.585 0.169 3.189 -1.2963 -1.1481 -2.8057 27190TIP3 H243080 6.640 0.306 3.222 0.6583 -2.9560 2.4199 27191TIP3 OH243081 1.507 11.898 2.227 0.0065 -0.5734 0.3385 27191TIP3 H143082 1.488 11.945 2.145 -1.1579 -1.8576 -0.1626 27191TIP3 H243083 1.600 11.913 2.242 0.2570 -0.3319 -1.2453 27192TIP3 OH243084 8.210 1.894 0.283 -0.1377 0.0259 -0.4988 27192TIP3 H143085 8.253 1.980 0.280 -0.6051 0.2437 -2.2919 27192TIP3 H243086 8.282 1.832 0.290 0.2266 0.5331 0.5034 27193TIP3 OH243087 9.313 0.850 3.526 0.1274 0.5312 0.4998 27193TIP3 H143088 9.271 0.764 3.527 -0.3837 0.7596 -0.3207 27193TIP3 H243089 9.371 0.848 3.450 0.7869 0.6113 0.9862 27194TIP3 OH243090 5.585 9.732 7.636 0.1140 0.2460 0.1075 27194TIP3 H143091 5.529 9.788 7.583 0.3292 1.8564 1.4896 27194TIP3 H243092 5.672 9.769 7.626 0.6449 -1.1380 -0.5881 27195TIP3 OH243093 0.236 8.837 10.217 -0.3794 0.0699 -0.1158 27195TIP3 H143094 0.319 8.825 10.262 -0.1369 0.2914 -0.4968 27195TIP3 H243095 0.254 8.904 10.151 -0.8659 0.1373 -0.1829 27196TIP3 OH243096 8.976 7.722 8.825 -0.1422 0.2270 0.4794 27196TIP3 H143097 9.003 7.813 8.833 0.9160 -0.0746 0.5110 27196TIP3 H243098 8.896 7.716 8.877 -0.5420 1.2554 0.0139 27197TIP3 OH243099 3.278 5.711 1.674 -0.2728 0.6648 -0.4223 27197TIP3 H143100 3.207 5.661 1.714 -0.9229 -0.8302 -3.1789 27197TIP3 H243101 3.334 5.645 1.633 0.5697 2.0187 -1.5428 27198TIP3 OH243102 0.183 3.148 1.930 -0.0220 -0.0052 -0.0958 27198TIP3 H143103 0.270 3.182 1.949 0.9095 -0.8441 -2.4000 27198TIP3 H243104 0.154 3.197 1.853 -0.8777 -0.8520 -0.3391 27199TIP3 OH243105 0.224 2.191 0.653 -0.5713 -0.7798 0.2706 27199TIP3 H143106 0.135 2.199 0.620 -0.4925 -0.1413 0.2019 27199TIP3 H243107 0.269 2.136 0.588 -0.3039 0.8132 -0.9521 27200TIP3 OH243108 7.455 0.922 0.521 0.0779 0.1318 0.2657 27200TIP3 H143109 7.502 1.003 0.540 -0.3177 0.0371 1.7300 27200TIP3 H243110 7.490 0.894 0.436 -1.1632 2.8091 -1.2426 27201TIP3 OH243111 9.938 7.459 10.719 0.2435 -0.0640 -0.2932 27201TIP3 H143112 9.971 7.373 10.746 0.2544 0.3572 1.1471 27201TIP3 H243113 9.928 7.507 10.801 0.0495 1.2484 -1.0577 27202TIP3 OH243114 8.459 5.756 10.741 0.1380 -0.1531 0.4011 27202TIP3 H143115 8.456 5.807 10.660 0.2318 0.0532 0.5256 27202TIP3 H243116 8.543 5.779 10.780 -1.0440 1.9587 1.9631 27203TIP3 OH243117 11.814 12.078 8.064 0.1998 0.3125 -0.1751 27203TIP3 H143118 11.858 12.011 8.012 0.4028 -0.1851 0.6140 27203TIP3 H243119 11.741 12.032 8.106 -1.3245 1.1962 -1.7282 27204TIP3 OH243120 4.679 2.994 1.897 -1.0333 0.3472 0.9220 27204TIP3 H143121 4.605 2.934 1.907 -0.0451 -1.1967 -0.5185 27204TIP3 H243122 4.681 3.014 1.804 1.4706 -1.2145 0.5437 27205TIP3 OH243123 5.591 0.680 9.416 -0.0229 0.0281 -0.0636 27205TIP3 H143124 5.656 0.716 9.477 -1.0666 0.5016 0.7947 27205TIP3 H243125 5.598 0.585 9.427 0.3806 0.0828 0.1807 27206TIP3 OH243126 11.986 0.857 8.239 -0.2857 0.0250 0.0710 27206TIP3 H143127 12.042 0.932 8.221 0.1583 -0.6158 -1.2921 27206TIP3 H243128 12.044 0.781 8.234 -0.8136 -0.4695 1.0263 27207TIP3 OH243129 0.252 4.082 9.038 -0.6896 0.2218 0.8688 27207TIP3 H143130 0.305 4.132 8.975 -0.7895 -1.8031 -0.9384 27207TIP3 H243131 0.289 4.105 9.123 1.5990 0.6502 -0.1505 27208TIP3 OH243132 7.705 2.093 11.042 0.4469 -0.1459 0.2601 27208TIP3 H143133 7.721 2.006 11.007 2.4599 0.2649 0.0447 27208TIP3 H243134 7.792 2.133 11.049 -0.4836 2.2200 -0.6502 27209TIP3 OH243135 8.707 10.359 2.838 -0.7572 0.3917 -0.3052 27209TIP3 H143136 8.699 10.442 2.791 0.1386 0.0666 -1.0461 27209TIP3 H243137 8.749 10.382 2.921 -0.8115 0.7268 -0.3707 27210TIP3 OH243138 7.641 11.552 10.114 0.0181 -0.4073 -0.1498 27210TIP3 H143139 7.700 11.486 10.078 1.5362 0.8767 -0.1035 27210TIP3 H243140 7.689 11.634 10.106 -1.4665 0.5768 0.6172 27211TIP3 OH243141 5.941 2.966 0.513 -0.5848 0.2836 0.5120 27211TIP3 H143142 6.013 2.985 0.573 -1.5336 0.3508 1.6444 27211TIP3 H243143 5.961 2.880 0.477 -0.6193 -0.2958 1.8449 27212TIP3 OH243144 6.937 10.584 8.156 -0.2796 -0.0126 -0.2189 27212TIP3 H143145 7.030 10.588 8.132 0.0370 -0.5912 0.8298 27212TIP3 H243146 6.901 10.515 8.100 0.1913 -0.5701 0.1454 27213TIP3 OH243147 5.872 3.890 2.536 0.1024 0.2153 0.3031 27213TIP3 H143148 5.797 3.945 2.557 0.5547 2.0200 -2.3834 27213TIP3 H243149 5.881 3.895 2.441 2.2093 -1.8867 0.2764 27214TIP3 OH243150 0.687 0.645 8.819 0.0731 -0.5117 0.1162 27214TIP3 H143151 0.659 0.638 8.728 0.5903 2.6036 -0.3937 27214TIP3 H243152 0.782 0.654 8.814 0.1652 -0.8363 1.0258 27215TIP3 OH243153 11.435 10.277 8.770 -0.4508 0.1169 0.0023 27215TIP3 H143154 11.439 10.372 8.768 -2.7439 0.2808 -1.3446 27215TIP3 H243155 11.476 10.249 8.688 -1.5109 0.1019 -0.5402 27216TIP3 OH243156 7.395 7.645 3.778 0.0266 -0.3061 0.4909 27216TIP3 H143157 7.449 7.646 3.699 -0.0050 0.5068 0.4712 27216TIP3 H243158 7.372 7.737 3.793 -1.8841 -0.6770 0.1348 27217TIP3 OH243159 6.508 8.537 8.792 -0.5817 -0.3052 0.2307 27217TIP3 H143160 6.440 8.577 8.737 0.0222 -0.8910 -0.9811 27217TIP3 H243161 6.584 8.595 8.782 -0.9143 0.4442 1.7183 27218TIP3 OH243162 7.590 2.127 3.483 0.6899 -0.2471 0.1515 27218TIP3 H143163 7.613 2.207 3.530 -0.1466 0.4982 -0.6634 27218TIP3 H243164 7.554 2.157 3.400 -0.7832 -1.4064 0.3070 27219TIP3 OH243165 8.623 7.282 9.421 0.0293 -0.6518 0.0057 27219TIP3 H143166 8.534 7.273 9.455 0.3511 -0.3729 0.9473 27219TIP3 H243167 8.647 7.373 9.438 0.7522 -0.9082 0.4354 27220TIP3 OH243168 4.093 10.586 7.877 -0.4117 -0.3268 -0.1539 27220TIP3 H143169 4.145 10.657 7.841 1.2368 -0.7002 1.3532 27220TIP3 H243170 4.092 10.519 7.809 0.6478 -0.0854 -0.4222 27221TIP3 OH243171 5.524 7.207 10.268 0.1557 0.1578 0.8614 27221TIP3 H143172 5.544 7.254 10.349 -1.1577 2.0008 0.1738 27221TIP3 H243173 5.432 7.185 10.275 -0.2737 1.3237 -0.5489 27222TIP3 OH243174 9.288 0.532 9.618 0.0015 -0.4672 0.5092 27222TIP3 H143175 9.327 0.492 9.540 1.8344 1.2069 0.4734 27222TIP3 H243176 9.247 0.612 9.586 -0.3271 -0.4003 1.0862 27223TIP3 OH243177 7.239 4.429 9.322 -0.2074 -0.0695 0.2396 27223TIP3 H143178 7.271 4.502 9.375 1.7905 -1.8465 1.6804 27223TIP3 H243179 7.316 4.399 9.273 -0.9692 -1.2051 -0.3195 27224TIP3 OH243180 11.359 10.994 2.368 -0.0619 -0.0911 -0.4999 27224TIP3 H143181 11.451 10.982 2.344 0.0253 0.3296 -0.3860 27224TIP3 H243182 11.331 10.907 2.398 0.8101 0.1591 1.1636 27225TIP3 OH243183 9.473 0.196 10.407 -0.4348 0.3456 0.2059 27225TIP3 H143184 9.547 0.146 10.373 -1.0466 -0.7138 0.3807 27225TIP3 H243185 9.400 0.173 10.349 -0.4364 2.1219 -0.5666 27226TIP3 OH243186 3.261 7.580 0.500 0.0719 -0.2091 0.1646 27226TIP3 H143187 3.263 7.626 0.584 -2.4943 0.3559 0.0061 27226TIP3 H243188 3.263 7.488 0.523 -1.3185 -0.0690 0.9216 27227TIP3 OH243189 6.386 0.113 9.363 -0.5329 0.0296 -0.2256 27227TIP3 H143190 6.335 0.065 9.298 -0.2640 1.0016 -1.1875 27227TIP3 H243191 6.474 0.118 9.326 -0.6595 1.6488 -0.4033 27228TIP3 OH243192 10.443 10.233 1.104 -0.0958 0.0394 0.1373 27228TIP3 H143193 10.447 10.326 1.082 0.7247 -0.0352 -0.0656 27228TIP3 H243194 10.350 10.211 1.097 0.0025 0.1588 -2.7675 27229TIP3 OH243195 11.542 6.573 10.519 0.3048 0.3200 0.0737 27229TIP3 H143196 11.501 6.557 10.434 2.2244 -0.9863 -0.6848 27229TIP3 H243197 11.571 6.664 10.514 -2.1423 1.1857 0.5350 27230TIP3 OH243198 2.264 10.624 1.549 -0.0846 0.2297 0.6070 27230TIP3 H143199 2.344 10.572 1.540 -1.8575 -2.6914 0.4278 27230TIP3 H243200 2.199 10.563 1.586 -1.9533 2.7859 1.8818 27231TIP3 OH243201 0.393 7.622 2.844 -0.6233 0.0698 -0.4478 27231TIP3 H143202 0.326 7.574 2.893 0.5404 -1.8306 -0.6275 27231TIP3 H243203 0.416 7.696 2.901 -0.6275 -1.0400 1.0509 27232TIP3 OH243204 4.287 2.509 0.561 0.6513 0.5799 0.0860 27232TIP3 H143205 4.316 2.439 0.504 2.2285 1.8789 -0.7912 27232TIP3 H243206 4.338 2.497 0.642 -0.6121 -0.4715 0.7666 27233TIP3 OH243207 11.428 9.619 8.524 -0.1281 0.1925 0.7990 27233TIP3 H143208 11.391 9.707 8.529 0.4464 0.4668 0.3550 27233TIP3 H243209 11.371 9.566 8.580 -0.7665 0.7435 0.6877 27234TIP3 OH243210 11.457 9.867 9.083 0.1533 -0.3155 0.1091 27234TIP3 H143211 11.499 9.948 9.112 -1.3825 -0.2885 2.5472 27234TIP3 H243212 11.406 9.892 9.006 -0.9937 1.2829 1.3325 27235TIP3 OH243213 7.184 6.666 1.795 0.3707 -0.2946 0.6399 27235TIP3 H143214 7.204 6.589 1.743 -0.0103 -0.0717 0.1592 27235TIP3 H243215 7.095 6.690 1.770 0.2416 -0.0815 1.2684 27236TIP3 OH243216 5.154 7.476 1.847 0.2561 0.2383 -0.8413 27236TIP3 H143217 5.130 7.445 1.935 -0.8910 1.1058 -0.8084 27236TIP3 H243218 5.160 7.397 1.794 -1.6918 -0.1625 -0.5611 27237TIP3 OH243219 8.791 1.693 7.675 -0.0312 -0.0436 0.1522 27237TIP3 H143220 8.718 1.697 7.738 0.1633 -1.9155 0.5380 27237TIP3 H243221 8.868 1.715 7.727 -0.1667 1.0086 -0.0537 27238TIP3 OH243222 9.849 4.640 10.120 -0.0896 0.1894 0.0965 27238TIP3 H143223 9.772 4.677 10.164 -0.4122 -0.8471 0.4407 27238TIP3 H243224 9.891 4.587 10.187 -1.5262 -2.8067 -1.1806 27239TIP3 OH243225 7.306 2.573 2.080 -0.2690 -0.2996 -0.2102 27239TIP3 H143226 7.298 2.645 2.016 -1.3209 1.7552 2.0715 27239TIP3 H243227 7.357 2.506 2.034 0.4727 1.7402 -2.5999 27240TIP3 OH243228 1.532 7.973 1.661 -0.3857 0.1732 -0.0977 27240TIP3 H143229 1.441 7.944 1.656 -0.6273 0.9470 -0.2611 27240TIP3 H243230 1.548 8.018 1.578 0.8910 -2.0298 -1.1364 27241TIP3 OH243231 11.947 8.828 10.563 0.3726 -0.1744 -0.4142 27241TIP3 H143232 11.994 8.862 10.487 2.1965 2.5862 1.7141 27241TIP3 H243233 12.015 8.821 10.631 -1.0385 -3.0944 0.8891 27242TIP3 OH243234 2.520 8.215 9.925 -0.1686 0.5515 -0.3692 27242TIP3 H143235 2.560 8.176 10.003 1.8508 0.1159 -1.5771 27242TIP3 H243236 2.428 8.188 9.931 0.5929 -2.3893 0.1451 27243TIP3 OH243237 7.941 4.436 10.250 -0.2625 -0.4838 0.1664 27243TIP3 H143238 7.902 4.487 10.179 0.6379 0.2706 0.1926 27243TIP3 H243239 7.991 4.499 10.301 1.6106 -1.5127 -0.3119 27244TIP3 OH243240 4.134 6.430 2.868 -0.3208 -0.7770 -0.2005 27244TIP3 H143241 4.108 6.435 2.960 -1.1377 -0.0064 -0.4619 27244TIP3 H243242 4.217 6.478 2.863 -0.6018 -0.2652 0.0210 27245TIP3 OH243243 4.683 11.289 9.056 0.3642 0.3411 -0.5096 27245TIP3 H143244 4.736 11.354 9.102 2.5381 -0.9440 -1.0577 27245TIP3 H243245 4.695 11.308 8.963 2.2476 -1.6000 -0.7617 27246TIP3 OH243246 4.526 6.471 0.181 0.5725 -0.0497 0.7773 27246TIP3 H143247 4.589 6.412 0.140 -0.8303 -0.8361 -0.3409 27246TIP3 H243248 4.445 6.457 0.133 -0.4274 1.0750 2.0407 27247TIP3 OH243249 1.891 5.963 2.443 -0.3373 0.4527 -0.2098 27247TIP3 H143250 1.904 6.048 2.485 0.3387 -1.3820 3.8166 27247TIP3 H243251 1.979 5.927 2.433 -0.6300 0.0928 -1.6715 27248TIP3 OH243252 11.916 12.147 3.070 -0.3941 -0.3541 0.0858 27248TIP3 H143253 11.823 12.125 3.064 -0.7453 1.1296 -0.1715 27248TIP3 H243254 11.958 12.091 3.004 -1.2140 -0.4422 -0.3662 27249TIP3 OH243255 11.003 6.690 8.058 -0.3969 -0.3556 0.3035 27249TIP3 H143256 11.094 6.673 8.082 -0.8905 -0.8714 1.9022 27249TIP3 H243257 10.998 6.785 8.047 0.4509 -0.3789 -0.3458 27250TIP3 OH243258 3.504 10.162 11.067 0.0197 -0.0045 -0.7553 27250TIP3 H143259 3.556 10.242 11.063 -1.6846 1.3839 1.7915 27250TIP3 H243260 3.439 10.173 10.997 0.6261 0.1612 -1.3067 27251TIP3 OH243261 10.927 3.060 0.691 -0.1077 -0.1181 -0.4398 27251TIP3 H143262 10.975 3.043 0.772 -0.3928 -1.6208 -0.5606 27251TIP3 H243263 10.994 3.067 0.623 0.1279 1.0851 -0.1057 27252TIP3 OH243264 7.335 2.786 9.405 0.1901 0.2258 -0.6677 27252TIP3 H143265 7.371 2.861 9.452 -0.5972 1.9670 -2.6796 27252TIP3 H243266 7.393 2.714 9.426 1.2062 1.4756 1.0435 27253TIP3 OH243267 7.905 5.874 7.981 0.7739 -0.2817 0.0171 27253TIP3 H143268 7.877 5.918 8.062 1.5144 1.8151 -0.8029 27253TIP3 H243269 7.861 5.789 7.984 -0.3831 0.3146 1.9186 27254TIP3 OH243270 10.597 5.798 8.245 0.0833 0.1326 -0.1215 27254TIP3 H143271 10.609 5.865 8.312 0.2636 -0.0472 0.0283 27254TIP3 H243272 10.572 5.720 8.293 -1.1531 0.3460 -0.3822 27255TIP3 OH243273 11.595 7.646 0.356 -0.0986 -0.0311 -0.3061 27255TIP3 H143274 11.687 7.619 0.350 -0.5049 -1.5780 0.0469 27255TIP3 H243275 11.560 7.630 0.268 0.5310 3.0110 -1.2491 27256TIP3 OH243276 0.177 2.954 2.484 0.1238 -0.0426 0.1018 27256TIP3 H143277 0.118 3.029 2.473 0.3350 -0.0480 -1.2271 27256TIP3 H243278 0.118 2.879 2.499 -0.2839 -0.1365 -1.7129 27257TIP3 OH243279 3.259 6.812 3.265 -0.4624 0.2814 0.2103 27257TIP3 H143280 3.299 6.791 3.349 0.8520 1.7184 -0.0074 27257TIP3 H243281 3.243 6.727 3.224 -1.4409 -0.4532 2.0234 27258TIP3 OH243282 10.951 2.738 0.786 -0.2248 0.1714 0.2060 27258TIP3 H143283 10.983 2.729 0.696 -0.9752 -1.3063 0.0573 27258TIP3 H243284 11.001 2.811 0.822 -0.0508 0.9348 -1.4693 27259TIP3 OH243285 8.464 10.142 1.785 -0.6779 -0.5327 -0.3088 27259TIP3 H143286 8.451 10.237 1.780 -0.4002 -0.5428 -1.7406 27259TIP3 H243287 8.530 10.131 1.853 0.7980 0.4974 -1.4976 27260TIP3 OH243288 1.874 8.082 8.187 -0.0995 -0.4973 -1.0451 27260TIP3 H143289 1.934 8.138 8.236 -0.0667 0.3894 -2.0647 27260TIP3 H243290 1.893 7.994 8.219 2.1471 -0.3273 -1.6574 27261TIP3 OH243291 2.446 0.014 3.738 0.0504 -0.9751 0.0850 27261TIP3 H143292 2.466 0.091 3.791 -2.6578 1.7631 -2.4897 27261TIP3 H243293 2.532 12.142 3.721 1.4146 0.5743 2.6935 27262TIP3 OH243294 2.708 7.862 9.649 -0.0054 -0.1266 0.2263 27262TIP3 H143295 2.712 7.942 9.597 -2.8228 0.0531 0.1460 27262TIP3 H243296 2.776 7.805 9.612 -0.0050 1.0682 -1.7291 27263TIP3 OH243297 0.053 9.663 0.227 0.6936 0.1810 -0.1429 27263TIP3 H143298 12.139 9.652 0.179 0.7152 1.0246 -0.3923 27263TIP3 H243299 0.121 9.650 0.161 0.7576 -0.2148 -0.0010 27264TIP3 OH243300 7.801 7.649 4.913 0.1648 0.1747 0.3448 27264TIP3 H143301 7.879 7.597 4.893 0.0223 -0.1486 0.6100 27264TIP3 H243302 7.777 7.622 5.002 1.2548 2.1783 1.3032 27265TIP3 OH243303 3.732 3.102 1.593 0.0315 0.9153 0.1953 27265TIP3 H143304 3.801 3.053 1.550 -1.4313 -1.1758 0.0621 27265TIP3 H243305 3.759 3.193 1.587 3.3312 0.1332 1.2193 27266TIP3 OH243306 1.844 11.671 9.852 0.0307 0.0580 -0.1422 27266TIP3 H143307 1.918 11.710 9.899 0.0972 -0.2465 0.0101 27266TIP3 H243308 1.774 11.667 9.917 0.0559 -0.1674 -0.1269 27267TIP3 OH243309 5.755 8.169 9.023 0.1913 -0.0536 -0.0682 27267TIP3 H143310 5.729 8.182 8.932 -2.9981 0.2836 0.7498 27267TIP3 H243311 5.738 8.253 9.065 -0.0965 -0.6930 1.1472 27268TIP3 OH243312 11.044 0.089 1.565 -0.4305 1.0220 -0.6302 27268TIP3 H143313 11.025 0.157 1.500 2.0913 1.9838 -0.4993 27268TIP3 H243314 11.139 0.074 1.556 -0.1285 0.6734 2.3103 27269TIP3 OH243315 1.639 1.485 1.365 -0.3219 -0.0450 -0.6520 27269TIP3 H143316 1.651 1.452 1.454 -1.9326 -0.6079 -0.6185 27269TIP3 H243317 1.710 1.444 1.315 -0.4395 -1.1354 0.0323 27270TIP3 OH243318 5.412 8.406 3.555 -0.0809 -0.8418 0.3489 27270TIP3 H143319 5.504 8.432 3.546 0.1438 -2.0513 -1.3206 27270TIP3 H243320 5.368 8.486 3.584 1.2194 0.2553 -0.5178 27271TIP3 OH243321 9.432 12.127 9.091 0.5773 0.1483 -0.2754 27271TIP3 H143322 9.400 0.041 9.052 0.4720 0.3139 0.1614 27271TIP3 H243323 9.503 12.099 9.032 0.7886 0.6883 -0.2804 27272TIP3 OH243324 2.162 0.141 0.660 0.3842 0.4578 -1.0401 27272TIP3 H143325 2.111 0.066 0.692 0.5411 0.2002 -1.3908 27272TIP3 H243326 2.253 0.110 0.661 0.8880 1.7022 1.9335 27273TIP3 OH243327 10.616 10.427 7.656 -0.0461 -0.3165 -0.3625 27273TIP3 H143328 10.676 10.457 7.587 -0.1581 1.0356 0.0989 27273TIP3 H243329 10.574 10.507 7.687 -0.8298 -1.0518 0.5006 27274TIP3 OH243330 7.822 7.805 10.397 0.3499 -0.0577 -0.3814 27274TIP3 H143331 7.748 7.859 10.370 0.3975 0.3340 0.2548 27274TIP3 H243332 7.789 7.715 10.390 -0.2387 0.1201 0.0385 27275TIP3 OH243333 2.786 8.082 2.085 0.1288 0.3732 0.2824 27275TIP3 H143334 2.736 8.147 2.036 2.2207 0.3952 -2.0289 27275TIP3 H243335 2.798 8.122 2.171 -0.5129 2.0571 -0.3613 27276TIP3 OH243336 4.917 8.938 9.003 0.0738 0.0126 -0.2569 27276TIP3 H143337 4.870 8.856 9.014 -0.2345 -0.1110 -2.1405 27276TIP3 H243338 4.849 9.005 8.996 0.3042 0.3529 0.5891 27277TIP3 OH243339 9.108 7.192 10.239 -0.2443 -0.0973 0.2256 27277TIP3 H143340 9.073 7.133 10.172 1.8050 0.3262 -1.3457 27277TIP3 H243341 9.061 7.170 10.319 -3.2927 -0.1728 -1.4702 27278TIP3 OH243342 0.343 5.275 9.780 -0.0169 -0.4210 0.0096 27278TIP3 H143343 0.291 5.321 9.714 0.0072 -0.4417 -0.0243 27278TIP3 H243344 0.378 5.344 9.836 -0.4019 -0.4331 0.2676 27279TIP3 OH243345 1.079 2.290 8.300 -0.0489 0.0231 0.1577 27279TIP3 H143346 1.000 2.327 8.262 0.5494 0.3447 -0.7793 27279TIP3 H243347 1.050 2.206 8.337 -0.9056 0.3278 0.2063 27280TIP3 OH243348 0.671 6.136 1.066 0.0425 0.1233 -0.1337 27280TIP3 H143349 0.632 6.123 1.152 1.8812 -0.4536 0.6722 27280TIP3 H243350 0.739 6.069 1.060 -0.4886 -0.2952 -2.3420 27281TIP3 OH243351 6.783 9.794 0.370 0.0916 0.3722 -0.2043 27281TIP3 H143352 6.796 9.879 0.328 -0.4446 -0.3411 -1.8975 27281TIP3 H243353 6.871 9.763 0.390 0.3672 0.7019 -0.8920 27282TIP3 OH243354 5.166 7.831 2.773 0.1078 0.2825 0.3180 27282TIP3 H143355 5.238 7.865 2.719 -0.9926 -0.1508 -1.5083 27282TIP3 H243356 5.093 7.823 2.712 -1.4604 0.5608 2.0901 27283TIP3 OH243357 3.282 9.448 1.270 -0.3938 -0.0417 0.1321 27283TIP3 H143358 3.325 9.363 1.282 -1.4670 -0.7493 -0.7331 27283TIP3 H243359 3.217 9.452 1.340 -0.5936 -0.1133 -0.0465 27284TIP3 OH243360 9.951 1.298 7.748 -0.3269 -0.0779 -0.0134 27284TIP3 H143361 9.857 1.311 7.760 -0.5317 -1.5479 0.2682 27284TIP3 H243362 9.960 1.203 7.734 1.0079 0.1731 -1.0448 27285TIP3 OH243363 8.444 10.218 2.814 -0.2547 0.0623 -0.5148 27285TIP3 H143364 8.522 10.264 2.844 -1.0922 1.1809 0.0099 27285TIP3 H243365 8.453 10.130 2.852 0.3307 0.4347 0.2360 27286TIP3 OH243366 2.073 6.782 2.292 -0.4614 -0.0302 -0.2374 27286TIP3 H143367 2.053 6.769 2.385 0.1916 1.3714 0.1223 27286TIP3 H243368 2.068 6.877 2.280 -0.4214 -0.1887 -1.6178 27287TIP3 OH243369 11.089 8.115 10.448 0.5359 0.4221 0.0141 27287TIP3 H143370 11.160 8.168 10.485 0.3226 -0.5126 1.8937 27287TIP3 H243371 11.129 8.029 10.432 0.4386 0.6096 -1.3431 27288TIP3 OH243372 8.374 11.967 1.562 -0.1944 0.4763 -0.2878 27288TIP3 H143373 8.420 12.050 1.575 0.7461 -0.3519 2.0906 27288TIP3 H243374 8.309 11.987 1.494 0.7316 2.8505 -0.5737 27289TIP3 OH243375 0.240 4.231 2.773 -0.3940 -0.0672 -0.0442 27289TIP3 H143376 0.289 4.312 2.788 0.5989 -0.6264 -0.1614 27289TIP3 H243377 0.276 4.170 2.837 -1.3553 -0.3366 0.2598 27290TIP3 OH243378 8.816 5.067 10.845 0.6281 0.2407 -0.0275 27290TIP3 H143379 8.771 4.991 10.882 -1.8540 1.0602 -1.1471 27290TIP3 H243380 8.781 5.075 10.757 1.0274 2.4940 -0.0336 27291TIP3 OH243381 10.193 4.366 7.921 -0.2475 -0.5385 -0.4229 27291TIP3 H143382 10.117 4.341 7.975 -0.6229 2.0619 0.3957 27291TIP3 H243383 10.255 4.294 7.934 -1.1821 -1.0518 1.7825 27292TIP3 OH243384 6.172 6.979 0.548 0.0655 0.1393 -0.1719 27292TIP3 H143385 6.202 7.067 0.525 1.0030 -0.1250 -0.0412 27292TIP3 H243386 6.103 6.992 0.613 0.4348 0.7694 0.0993 27293TIP3 OH243387 7.805 2.709 1.190 -0.6498 -0.2196 -0.4214 27293TIP3 H143388 7.867 2.636 1.193 -1.7576 -1.1763 0.0103 27293TIP3 H243389 7.844 2.772 1.129 0.0433 -1.4322 -1.2590 27294TIP3 OH243390 2.365 4.056 8.481 -0.4504 0.7171 0.4665 27294TIP3 H143391 2.394 3.987 8.540 -2.8447 -1.8487 -1.0539 27294TIP3 H243392 2.394 4.027 8.394 -1.0143 1.9155 -0.1514 27295TIP3 OH243393 6.782 11.112 1.113 0.0361 0.6939 -0.4636 27295TIP3 H143394 6.862 11.140 1.068 -0.6116 0.3319 -1.8991 27295TIP3 H243395 6.809 11.098 1.204 1.3075 1.8307 -0.6319 27296TIP3 OH243396 1.014 1.488 0.790 -0.3326 -0.0788 0.5400 27296TIP3 H143397 0.939 1.445 0.750 0.3438 -0.2046 -0.6253 27296TIP3 H243398 1.070 1.512 0.717 0.7429 0.0657 1.3856 27297TIP3 OH243399 1.403 0.020 2.729 -0.1396 0.6566 -0.1623 27297TIP3 H143400 1.407 12.135 2.809 0.6876 0.0519 -0.6030 27297TIP3 H243401 1.453 12.139 2.664 0.8196 2.0549 -0.5332 27298TIP3 OH243402 7.506 0.630 2.792 -0.0355 0.8313 0.0971 27298TIP3 H143403 7.416 0.599 2.794 0.2481 -0.3945 -2.0636 27298TIP3 H243404 7.515 0.671 2.706 1.6024 0.4001 0.0189 27299TIP3 OH243405 0.815 1.370 0.663 0.1303 -0.1443 -0.7194 27299TIP3 H143406 0.747 1.422 0.706 0.6993 0.8790 -1.0230 27299TIP3 H243407 0.783 1.356 0.574 -0.1915 -0.6400 -0.5283 27300TIP3 OH243408 3.347 0.565 2.292 0.5745 -0.2340 0.1732 27300TIP3 H143409 3.336 0.499 2.361 0.4870 -0.8033 -0.3705 27300TIP3 H243410 3.438 0.595 2.302 0.1604 0.7045 1.3999 27301TIP3 OH243411 7.515 1.252 2.287 0.2103 0.1343 -0.5789 27301TIP3 H143412 7.460 1.206 2.350 -0.5315 1.8850 0.1131 27301TIP3 H243413 7.600 1.209 2.293 0.9307 1.6388 3.4178 27302TIP3 OH243414 5.266 6.257 2.286 -0.0733 0.0427 -0.3131 27302TIP3 H143415 5.325 6.243 2.361 -0.9487 1.2480 0.6473 27302TIP3 H243416 5.265 6.352 2.274 -1.6456 0.0309 -0.4297 27303TIP3 OH243417 5.244 4.662 9.571 -0.1946 -0.3586 -0.5489 27303TIP3 H143418 5.329 4.664 9.616 0.1665 1.6089 -1.1808 27303TIP3 H243419 5.260 4.712 9.491 -2.4505 1.9234 0.3084 27304TIP3 OH243420 4.709 9.428 8.750 0.5577 -0.1806 -0.0052 27304TIP3 H143421 4.803 9.410 8.753 0.4082 -0.8265 1.9110 27304TIP3 H243422 4.695 9.466 8.663 2.3805 -1.1565 -0.7867 27305TIP3 OH243423 4.089 4.356 1.677 0.4630 0.7739 -0.0061 27305TIP3 H143424 4.110 4.322 1.764 -1.0594 -0.0265 0.0826 27305TIP3 H243425 4.011 4.307 1.651 1.6536 0.0442 -2.3935 27306TIP3 OH243426 0.368 0.842 7.790 0.3771 0.2041 0.4321 27306TIP3 H143427 0.440 0.818 7.848 0.9107 -0.6614 -0.5506 27306TIP3 H243428 0.380 0.935 7.773 1.6498 -0.0536 -0.2098 27307TIP3 OH243429 7.375 10.425 1.000 0.2855 0.5980 0.1414 27307TIP3 H143430 7.351 10.490 0.934 -0.6285 -0.1616 -0.2912 27307TIP3 H243431 7.467 10.404 0.981 -0.1657 -0.1258 -1.3468 27308TIP3 OH243432 11.109 11.382 7.976 -0.2039 -0.0822 0.3487 27308TIP3 H143433 11.148 11.452 7.925 1.0982 0.4448 1.9663 27308TIP3 H243434 11.017 11.382 7.950 -0.0315 1.5716 -0.4013 27309TIP3 OH243435 7.440 10.282 9.237 -0.0773 -0.5822 -0.9936 27309TIP3 H143436 7.373 10.258 9.301 1.6336 1.0589 1.6214 27309TIP3 H243437 7.429 10.376 9.225 1.3595 -0.3847 -0.9224 27310TIP3 OH243438 4.970 1.984 2.398 0.9797 0.0106 0.1757 27310TIP3 H143439 5.032 2.052 2.375 -0.5905 1.0858 -1.0784 27310TIP3 H243440 4.886 2.015 2.364 -0.4284 -0.9967 2.5037 27311TIP3 OH243441 2.120 3.202 7.801 0.5890 -0.2485 -0.0782 27311TIP3 H143442 2.208 3.239 7.808 0.7293 -0.3266 -1.1821 27311TIP3 H243443 2.106 3.192 7.707 -1.8684 2.7927 -0.2117 27312TIP3 OH243444 5.865 3.198 1.598 0.4444 -0.0532 -0.1232 27312TIP3 H143445 5.934 3.131 1.594 0.9764 0.4864 -0.0697 27312TIP3 H243446 5.846 3.218 1.507 0.8820 0.3263 -0.1336 27313TIP3 OH243447 9.542 3.854 4.243 -0.0726 0.1960 0.0032 27313TIP3 H143448 9.584 3.779 4.201 0.6595 1.1610 -1.0552 27313TIP3 H243449 9.599 3.877 4.316 0.6520 0.7832 -0.7291 27314TIP3 OH243450 1.195 5.438 2.296 0.0137 0.8302 0.1736 27314TIP3 H143451 1.232 5.356 2.264 0.1857 1.3972 -1.1479 27314TIP3 H243452 1.232 5.505 2.238 0.0122 1.8660 1.3263 27315TIP3 OH243453 4.045 4.730 8.886 0.5724 0.0249 -0.0971 27315TIP3 H143454 4.116 4.700 8.944 1.2923 -0.9936 -1.4431 27315TIP3 H243455 3.995 4.650 8.867 0.7805 0.1936 -1.4365 27316TIP3 OH243456 10.352 2.673 0.868 0.0586 0.0150 -0.5009 27316TIP3 H143457 10.441 2.702 0.848 0.0555 0.1950 -0.2499 27316TIP3 H243458 10.347 2.676 0.963 0.0648 -0.8163 -0.4596 27317TIP3 OH243459 10.006 4.866 9.876 -0.7299 0.4673 -0.3573 27317TIP3 H143460 9.945 4.924 9.920 0.0849 1.1151 -0.0681 27317TIP3 H243461 9.952 4.792 9.847 -1.0367 -0.9423 3.3096 27318TIP3 OH243462 2.926 8.436 8.345 0.1977 0.1392 0.3970 27318TIP3 H143463 2.943 8.432 8.440 2.8386 -1.1503 -0.0337 27318TIP3 H243464 2.923 8.344 8.317 -0.6117 0.5041 -0.7666 27319TIP3 OH243465 10.864 7.905 3.484 -0.4753 0.1946 -0.4086 27319TIP3 H143466 10.842 7.897 3.577 -1.8885 -0.3036 -0.7583 27319TIP3 H243467 10.833 7.992 3.459 0.4164 0.5530 -0.2943 27320TIP3 OH243468 3.658 0.314 1.565 0.1340 0.1732 0.0253 27320TIP3 H143469 3.586 0.355 1.611 1.6528 1.9086 0.9957 27320TIP3 H243470 3.619 0.238 1.521 -2.1002 0.6646 1.0388 27321TIP3 OH243471 9.222 1.414 11.027 -0.5564 0.4896 0.3053 27321TIP3 H143472 9.164 1.430 10.952 -0.6606 0.1769 0.3166 27321TIP3 H243473 9.173 1.352 0.014 -0.7597 1.2055 0.9601 27322TIP3 OH243474 4.173 4.466 3.488 0.2377 0.1763 0.1486 27322TIP3 H143475 4.158 4.391 3.544 -0.5554 -0.4531 -0.8592 27322TIP3 H243476 4.183 4.428 3.400 0.2940 1.2140 -0.3050 27323TIP3 OH243477 9.150 0.380 9.390 -0.4453 -0.3732 -0.5923 27323TIP3 H143478 9.211 0.436 9.341 0.0907 -0.1993 0.2393 27323TIP3 H243479 9.152 0.296 9.345 0.5175 -0.4032 -0.5101 27324TIP3 OH243480 6.307 9.154 3.140 0.0943 0.0726 -0.1853 27324TIP3 H143481 6.375 9.119 3.198 1.4912 -0.2519 -1.9457 27324TIP3 H243482 6.304 9.248 3.161 -0.3768 -0.2448 1.2979 27325TIP3 OH243483 0.660 4.073 10.090 0.4902 0.3506 -0.1825 27325TIP3 H143484 0.600 4.044 10.158 0.9826 -1.3545 -0.4180 27325TIP3 H243485 0.616 4.050 10.008 0.4558 1.2405 -0.4287 27326TIP3 OH243486 10.650 3.564 9.993 -0.1121 0.0688 -0.9881 27326TIP3 H143487 10.670 3.478 9.954 0.9639 0.3136 -0.9867 27326TIP3 H243488 10.567 3.589 9.952 0.6357 -0.0038 -2.6086 27327TIP3 OH243489 9.578 8.196 0.620 -0.1580 0.0959 0.4706 27327TIP3 H143490 9.507 8.247 0.582 0.8151 2.9218 2.1004 27327TIP3 H243491 9.656 8.222 0.571 0.3454 0.1576 1.2748 27328TIP3 OH243492 9.961 7.917 0.288 0.3743 0.1689 0.1819 27328TIP3 H143493 9.940 7.908 0.381 -1.3879 0.1678 -0.1868 27328TIP3 H243494 9.965 8.012 0.273 0.7022 0.1684 0.2656 27329TIP3 OH243495 2.267 6.224 2.196 -0.3162 -0.1022 0.5777 27329TIP3 H143496 2.341 6.265 2.241 -1.4538 0.3418 2.0949 27329TIP3 H243497 2.208 6.296 2.176 -0.0020 -0.3223 -1.4335 27330TIP3 OH243498 10.559 3.412 9.291 0.5336 -0.6048 -0.2589 27330TIP3 H143499 10.557 3.404 9.196 0.6402 1.4520 -0.4631 27330TIP3 H243500 10.646 3.382 9.316 0.0987 -2.3284 -0.6379 27331TIP3 OH243501 9.143 6.505 1.638 0.4046 -0.4469 0.4166 27331TIP3 H143502 9.057 6.520 1.676 -0.0635 0.7712 -1.0214 27331TIP3 H243503 9.127 6.453 1.559 1.1414 -1.3488 0.8466 27332TIP3 OH243504 1.060 1.513 11.030 -0.0353 0.0250 0.2331 27332TIP3 H143505 1.048 1.420 11.048 0.6096 0.1346 1.3794 27332TIP3 H243506 1.012 1.529 10.949 -0.6651 -1.1731 0.3519 27333TIP3 OH243507 11.248 6.138 2.866 0.1124 -0.7302 0.0986 27333TIP3 H143508 11.289 6.193 2.932 -1.7570 0.9646 -0.0479 27333TIP3 H243509 11.210 6.065 2.916 -1.8931 0.8934 1.0962 27334TIP3 OH243510 8.851 1.176 3.796 -0.2722 0.2581 -0.2013 27334TIP3 H143511 8.929 1.228 3.815 0.8343 -1.2217 -0.5786 27334TIP3 H243512 8.802 1.176 3.879 -1.1030 3.0948 -0.5684 27335TIP3 OH243513 6.013 7.627 10.466 0.2121 -0.4385 0.1920 27335TIP3 H143514 6.030 7.689 10.396 -0.8622 -0.6100 -0.2541 27335TIP3 H243515 6.003 7.543 10.421 -0.4660 -0.5533 0.5382 27336TIP3 OH243516 6.084 10.303 1.562 -0.4741 -0.4994 0.0466 27336TIP3 H143517 6.171 10.288 1.527 -0.2983 -1.3689 0.8231 27336TIP3 H243518 6.099 10.322 1.655 -0.9047 1.9650 -0.3190 27337TIP3 OH243519 11.679 6.477 11.051 0.0455 -0.1175 0.3685 27337TIP3 H143520 11.661 6.521 0.066 -0.0945 -0.5508 0.5695 27337TIP3 H243521 11.740 6.536 11.005 0.8194 -0.2923 1.1460 27338TIP3 OH243522 5.371 4.231 1.597 -0.3669 0.0812 -0.3247 27338TIP3 H143523 5.369 4.315 1.551 -0.0067 0.1952 -0.1357 27338TIP3 H243524 5.296 4.183 1.562 -0.0077 0.1034 -1.1492 27339TIP3 OH243525 2.304 1.231 9.296 -0.6961 0.4571 -0.1295 27339TIP3 H143526 2.387 1.245 9.250 0.1888 -0.2058 1.2084 27339TIP3 H243527 2.284 1.138 9.281 -2.2590 1.0230 -2.0653 27340TIP3 OH243528 11.786 4.089 3.882 0.1788 -0.2343 -0.5010 27340TIP3 H143529 11.728 4.092 3.957 0.9777 1.3418 0.0882 27340TIP3 H243530 11.794 3.995 3.861 0.1254 -0.7139 1.4994 27341TIP3 OH243531 11.310 2.310 0.635 -0.7518 0.1237 0.3972 27341TIP3 H143532 11.311 2.375 0.565 1.9147 -0.9498 -0.7123 27341TIP3 H243533 11.362 2.237 0.601 -2.5194 -2.0773 2.0757 27342TIP3 OH243534 11.977 3.183 9.631 0.2234 -0.5702 -0.1423 27342TIP3 H143535 11.946 3.212 9.546 0.6464 0.2598 -0.0247 27342TIP3 H243536 11.912 3.218 9.693 0.6507 0.0082 -0.0137 27343TIP3 OH243537 9.659 3.123 1.753 -0.1080 0.1475 0.3992 27343TIP3 H143538 9.609 3.196 1.790 -0.4202 -1.2355 2.8842 27343TIP3 H243539 9.746 3.132 1.792 0.6135 0.5577 -1.2204 27344TIP3 OH243540 0.855 3.920 1.246 -0.1097 0.0945 0.0658 27344TIP3 H143541 0.773 3.963 1.223 1.1358 2.0819 -1.0100 27344TIP3 H243542 0.858 3.843 1.189 0.0988 1.6515 -2.1772 27345TIP3 OH243543 7.581 7.003 9.627 0.0105 0.0861 -0.0842 27345TIP3 H143544 7.566 7.069 9.695 -1.6811 -1.5179 1.1969 27345TIP3 H243545 7.666 6.966 9.648 -0.0167 0.3507 0.5255 27346TIP3 OH243546 2.281 11.206 2.378 0.5821 0.5341 0.0400 27346TIP3 H143547 2.295 11.298 2.356 1.3207 0.3159 -0.4491 27346TIP3 H243548 2.194 11.186 2.342 0.6959 0.8749 -0.4393 27347TIP3 OH243549 1.439 5.236 10.501 0.2394 0.5525 -0.3160 27347TIP3 H143550 1.357 5.270 10.467 -1.2142 -1.5809 0.7762 27347TIP3 H243551 1.450 5.280 10.586 -0.3785 0.0724 0.0239 27348TIP3 OH243552 0.268 7.127 7.341 0.5843 -0.0416 -0.0673 27348TIP3 H143553 0.305 7.073 7.271 -1.4192 0.4059 -1.5728 27348TIP3 H243554 0.325 7.111 7.416 1.7606 -1.9707 -1.2731 27349TIP3 OH243555 7.176 5.023 8.959 -0.3696 0.4225 0.7450 27349TIP3 H143556 7.140 4.962 8.895 -0.7737 1.6205 -0.2287 27349TIP3 H243557 7.214 4.968 9.027 0.0937 -0.8968 -0.5354 27350TIP3 OH243558 10.191 4.913 9.549 0.0992 0.0071 0.0300 27350TIP3 H143559 10.277 4.896 9.587 -0.2312 0.5264 1.0434 27350TIP3 H243560 10.197 5.003 9.517 -0.2885 0.3023 0.7646 27351TIP3 OH243561 4.649 11.396 7.304 0.0825 0.1782 0.3178 27351TIP3 H143562 4.684 11.471 7.353 -3.0464 2.9420 -1.1918 27351TIP3 H243563 4.675 11.412 7.214 0.3471 -1.2575 0.1196 27352TIP3 OH243564 10.733 1.298 3.703 -0.0562 0.5514 -0.2263 27352TIP3 H143565 10.644 1.282 3.673 0.4599 -0.0604 -1.4948 27352TIP3 H243566 10.787 1.234 3.656 1.5120 3.0607 -2.1205 27353TIP3 OH243567 1.221 1.280 2.544 0.3360 0.2738 0.4429 27353TIP3 H143568 1.282 1.304 2.614 -0.2708 0.6283 0.8667 27353TIP3 H243569 1.184 1.363 2.515 0.6803 0.1361 -0.3987 27354TIP3 OH243570 9.699 10.456 1.202 -0.4685 0.0501 -0.1438 27354TIP3 H143571 9.725 10.538 1.159 0.9444 -1.3797 -2.1670 27354TIP3 H243572 9.679 10.397 1.130 0.6364 -2.0411 1.1764 27355TIP3 OH243573 6.381 5.006 8.562 0.5301 -0.8476 0.3643 27355TIP3 H143574 6.329 5.053 8.627 0.4222 -0.1781 -0.1998 27355TIP3 H243575 6.395 4.920 8.601 -0.1914 -0.7170 0.9364 27356TIP3 OH243576 10.659 7.448 9.280 0.5941 0.1590 -0.3987 27356TIP3 H143577 10.698 7.410 9.201 2.6551 0.0929 0.5885 27356TIP3 H243578 10.671 7.542 9.270 0.9113 0.1473 -0.1512 27357TIP3 OH243579 8.398 1.842 9.956 -0.4914 0.0944 -0.1359 27357TIP3 H143580 8.354 1.912 10.004 -1.2038 -0.7917 0.5618 27357TIP3 H243581 8.326 1.792 9.917 -0.0002 -0.2538 -0.6018 27358TIP3 OH243582 11.026 6.313 7.392 -0.4478 0.0044 -0.1369 27358TIP3 H143583 11.100 6.272 7.347 -1.2386 -0.0512 -1.4511 27358TIP3 H243584 11.060 6.397 7.423 0.3729 -0.3608 -0.0169 27359TIP3 OH243585 6.330 7.945 1.580 -0.0502 -0.1616 0.5261 27359TIP3 H143586 6.387 7.953 1.503 -2.0242 -0.7190 -1.0708 27359TIP3 H243587 6.380 7.986 1.650 2.0644 -0.0899 -0.9057 27360TIP3 OH243588 11.099 6.830 1.668 0.3218 -0.6590 0.9254 27360TIP3 H143589 11.107 6.870 1.754 2.9320 -1.3150 1.0810 27360TIP3 H243590 11.181 6.781 1.657 0.3552 -0.1126 -2.1434 27361TIP3 OH243591 11.039 7.082 9.142 0.3735 0.0219 0.2945 27361TIP3 H143592 11.061 7.043 9.227 1.2443 1.3279 0.6989 27361TIP3 H243593 11.080 7.168 9.144 1.0905 -0.2185 -1.7809 27362TIP3 OH243594 9.356 2.522 7.198 -0.2978 0.0942 -0.3323 27362TIP3 H143595 9.302 2.457 7.243 -1.0548 0.5003 -0.6368 27362TIP3 H243596 9.362 2.490 7.108 0.1953 -0.0838 -0.2404 27363TIP3 OH243597 7.045 9.764 1.052 0.5125 0.4962 -0.3145 27363TIP3 H143598 7.030 9.670 1.039 1.4750 0.3454 -0.4090 27363TIP3 H243599 7.141 9.772 1.059 0.4239 1.4435 -0.0997 27364TIP3 OH243600 10.913 9.698 3.619 -0.4714 -0.3125 -0.0018 27364TIP3 H143601 10.818 9.706 3.626 -0.5199 -0.9280 0.1264 27364TIP3 H243602 10.944 9.713 3.708 -0.4123 0.2741 -0.1161 27365TIP3 OH243603 12.000 5.964 2.280 -0.5445 -0.2523 0.5724 27365TIP3 H143604 11.957 6.045 2.252 -0.0800 -0.2402 -0.1381 27365TIP3 H243605 12.002 5.910 2.201 0.5387 -0.3331 0.6478 27366TIP3 OH243606 10.893 6.238 2.386 -0.2060 0.0263 0.1923 27366TIP3 H143607 10.847 6.321 2.402 0.1290 -0.0387 1.6783 27366TIP3 H243608 10.986 6.260 2.399 0.1606 0.0063 -2.0983 27367TIP3 OH243609 11.693 8.913 2.719 0.5786 -0.3094 0.0581 27367TIP3 H143610 11.766 8.939 2.775 0.8586 1.1876 -0.9168 27367TIP3 H243611 11.623 8.974 2.742 -0.9522 -2.6460 2.0272 27368TIP3 OH243612 8.980 0.187 7.775 -0.1295 0.2694 0.0050 27368TIP3 H143613 8.978 0.257 7.709 2.5984 0.9186 0.5035 27368TIP3 H243614 8.917 0.215 7.841 -1.0691 0.8552 -1.0950 27369TIP3 OH243615 4.484 9.688 8.170 -0.1216 -0.3205 0.4680 27369TIP3 H143616 4.416 9.682 8.237 -2.6364 -0.6679 -1.9651 27369TIP3 H243617 4.481 9.604 8.125 0.7697 0.2802 -0.7658 27370TIP3 OH243618 3.375 4.256 10.124 -0.2401 0.2984 0.1308 27370TIP3 H143619 3.369 4.183 10.184 -1.0231 -0.4336 -0.8049 27370TIP3 H243620 3.286 4.271 10.094 -0.0013 1.2387 -0.1543 27371TIP3 OH243621 9.546 9.200 8.678 -0.1063 -0.3599 -0.0613 27371TIP3 H143622 9.641 9.202 8.681 -0.0437 1.2087 -1.7346 27371TIP3 H243623 9.524 9.110 8.656 0.9960 -0.5984 -0.2286 27372TIP3 OH243624 8.507 11.923 1.245 0.0675 -0.0800 -0.3167 27372TIP3 H143625 8.548 11.909 1.159 0.2879 -2.6317 0.1192 27372TIP3 H243626 8.467 12.009 1.239 0.7306 0.1311 -2.7130 27373TIP3 OH243627 1.909 7.314 0.488 -0.2898 0.2845 -0.2551 27373TIP3 H143628 1.831 7.345 0.533 -0.9967 -1.2131 -0.3930 27373TIP3 H243629 1.947 7.392 0.449 -1.9364 0.9834 -0.5155 27374TIP3 OH243630 12.033 6.126 0.178 -0.0275 -0.0278 0.5220 27374TIP3 H143631 12.064 6.206 0.134 1.2613 -0.5664 0.4223 27374TIP3 H243632 12.100 6.108 0.244 0.0003 -1.3451 0.1583 27375TIP3 OH243633 0.070 7.584 7.643 -0.5326 0.3335 0.3913 27375TIP3 H143634 0.164 7.599 7.655 -0.4092 -0.1709 0.0966 27375TIP3 H243635 0.043 7.538 7.722 0.0337 -1.9180 -0.6322 27376TIP3 OH243636 10.373 4.120 10.526 0.1429 0.1806 0.2517 27376TIP3 H143637 10.431 4.052 10.491 -1.2800 -1.6488 1.3155 27376TIP3 H243638 10.291 4.109 10.477 0.5628 2.7142 -1.2041 27377TIP3 OH243639 0.623 10.981 3.251 -0.4381 -0.4962 -0.3192 27377TIP3 H143640 0.718 10.986 3.243 -0.5423 -0.0067 -1.3896 27377TIP3 H243641 0.606 10.890 3.278 0.2609 -0.9356 -1.2983 27378TIP3 OH243642 3.806 8.393 0.169 -0.7046 0.4842 -0.4247 27378TIP3 H143643 3.779 8.392 0.077 0.3847 -0.7194 -0.7660 27378TIP3 H243644 3.898 8.420 0.167 -0.5606 0.0886 0.2660 27379TIP3 OH243645 6.097 6.613 3.246 -0.2571 -0.4488 -0.3520 27379TIP3 H143646 6.007 6.596 3.218 -0.2487 -1.4536 0.1814 27379TIP3 H243647 6.150 6.548 3.200 -0.0790 -1.2082 0.8698 27380TIP3 OH243648 0.765 11.684 7.805 -0.9543 -0.2696 -0.8350 27380TIP3 H143649 0.804 11.652 7.887 -1.7752 -1.7697 -0.9940 27380TIP3 H243650 0.811 11.636 7.736 -2.2707 -1.2239 -1.0783 27381TIP3 OH243651 11.550 7.711 10.484 0.2130 -0.3205 -0.2663 27381TIP3 H143652 11.537 7.737 10.575 0.8348 0.0519 -0.2779 27381TIP3 H243653 11.529 7.789 10.433 -0.7328 -0.7116 -0.4884 27382TIP3 OH243654 9.187 3.101 2.781 -0.1305 -0.4792 -0.2521 27382TIP3 H143655 9.106 3.056 2.755 0.0113 -0.5621 -0.5565 27382TIP3 H243656 9.245 3.090 2.705 -1.1502 2.8687 -1.7066 27383TIP3 OH243657 11.384 10.477 1.967 -0.0966 0.7626 -0.8341 27383TIP3 H143658 11.444 10.471 1.892 -0.0879 0.0486 -0.7727 27383TIP3 H243659 11.390 10.569 1.994 -1.7175 1.6086 -3.0167 27384TIP3 OH243660 10.063 10.570 2.044 -0.3690 0.4368 -0.3765 27384TIP3 H143661 10.134 10.634 2.050 1.1716 -1.0786 -1.6607 27384TIP3 H243662 10.078 10.510 2.117 -0.6827 0.4391 -0.3086 27385TIP3 OH243663 10.293 7.986 9.364 -0.2797 0.4703 0.1527 27385TIP3 H143664 10.304 8.046 9.437 -0.5835 0.2636 0.3691 27385TIP3 H243665 10.208 7.944 9.379 -1.2603 1.8244 -1.3414 27386TIP3 OH243666 3.907 1.305 0.177 0.5096 -0.4943 -0.0968 27386TIP3 H143667 3.868 1.230 0.132 -0.2504 -0.2820 0.1861 27386TIP3 H243668 3.861 1.381 0.141 2.1775 -0.0312 -1.3295 27387TIP3 OH243669 0.164 6.380 7.437 -0.1388 -0.6426 -0.1167 27387TIP3 H143670 0.093 6.362 7.376 -0.0088 0.5161 -0.6233 27387TIP3 H243671 0.142 6.464 7.476 0.8456 -0.3721 -0.1194 27388TIP3 OH243672 9.383 2.224 9.792 0.5475 0.0803 0.7354 27388TIP3 H143673 9.313 2.238 9.728 2.5961 1.0578 -1.4580 27388TIP3 H243674 9.394 2.129 9.794 0.0212 -0.0062 0.0935 27389TIP3 OH243675 0.662 2.513 8.424 -0.6514 -0.1072 0.7301 27389TIP3 H143676 0.667 2.607 8.439 -2.1279 -0.2708 2.7878 27389TIP3 H243677 0.568 2.495 8.419 -0.3854 -1.0829 -3.0283 27390TIP3 OH243678 2.445 0.097 7.519 -0.3062 0.4252 0.0384 27390TIP3 H143679 2.466 0.052 7.600 -0.2578 1.1169 0.4140 27390TIP3 H243680 2.529 0.120 7.480 -0.2960 -0.9539 -0.8195 27391TIP3 OH243681 0.526 2.813 10.250 -0.3461 -0.4837 -0.2390 27391TIP3 H143682 0.437 2.825 10.218 -0.0618 0.7130 -0.6296 27391TIP3 H243683 0.541 2.887 10.309 0.9507 0.2979 -1.4807 27392TIP3 OH243684 4.691 9.218 9.787 0.1213 0.8300 -0.0559 27392TIP3 H143685 4.652 9.206 9.700 1.2228 0.2952 -0.5058 27392TIP3 H243686 4.729 9.305 9.784 0.1408 0.8199 -0.1144 27393TIP3 OH243687 10.123 5.048 1.016 -0.7146 -0.0675 0.5128 27393TIP3 H143688 10.116 5.143 1.020 -1.3545 -0.0865 0.0391 27393TIP3 H243689 10.151 5.022 1.104 -0.0369 0.5894 0.5009 27394TIP3 OH243690 5.548 11.713 0.498 -0.3644 0.7142 0.0319 27394TIP3 H143691 5.478 11.653 0.470 0.2255 0.0946 -0.1268 27394TIP3 H243692 5.578 11.754 0.417 0.3116 0.0393 -0.0719 27395TIP3 OH243693 5.583 8.295 10.586 -0.2403 -0.2233 0.2538 27395TIP3 H143694 5.568 8.240 10.663 -1.6884 0.7318 0.6836 27395TIP3 H243695 5.499 8.337 10.570 0.7509 1.6824 -0.2143 27396TIP3 OH243696 8.384 0.416 0.866 -0.0838 0.2732 -0.0644 27396TIP3 H143697 8.405 0.350 0.799 1.2473 -0.5859 1.1484 27396TIP3 H243698 8.295 0.443 0.845 -0.4221 -1.4257 -0.9981 27397TIP3 OH243699 6.370 5.990 2.431 0.1312 -0.0024 0.0761 27397TIP3 H143700 6.458 6.014 2.401 -0.0632 -1.5835 -1.9991 27397TIP3 H243701 6.377 5.896 2.451 -1.1654 -0.2398 -0.5087 27398TIP3 OH243702 7.470 3.355 10.205 -0.6140 -0.6737 0.1286 27398TIP3 H143703 7.486 3.260 10.201 0.4528 -0.5278 0.5223 27398TIP3 H243704 7.381 3.363 10.241 -0.6379 -1.5243 0.2818 27399TIP3 OH243705 0.173 6.612 8.073 -0.7372 -0.1979 -0.3232 27399TIP3 H143706 0.185 6.517 8.070 -1.9974 -0.3433 -1.2139 27399TIP3 H243707 0.084 6.624 8.108 -0.7793 0.6426 -0.7060 27400TIP3 OH243708 10.805 7.752 0.489 0.0342 0.0170 -0.1225 27400TIP3 H143709 10.805 7.845 0.510 -0.1632 0.3174 -1.4251 27400TIP3 H243710 10.891 7.736 0.450 1.1179 -0.9232 2.4257 27401TIP3 OH243711 11.075 5.255 0.513 -0.1545 -0.0895 0.6285 27401TIP3 H143712 11.049 5.199 0.440 1.1977 0.5143 -0.3444 27401TIP3 H243713 11.102 5.194 0.582 0.5244 -0.6569 -0.1261 27402TIP3 OH243714 4.644 7.805 9.640 0.1508 -0.9840 -0.0486 27402TIP3 H143715 4.632 7.753 9.561 0.6752 -0.5521 -0.4203 27402TIP3 H243716 4.718 7.765 9.685 0.9823 -0.1686 -0.6713 27403TIP3 OH243717 2.756 10.027 1.909 -0.6112 -0.5383 -0.3667 27403TIP3 H143718 2.692 10.086 1.868 -0.6298 -0.3592 -0.0844 27403TIP3 H243719 2.838 10.077 1.908 -0.1875 -1.2153 -1.7935 27404TIP3 OH243720 3.615 11.811 2.829 -0.1846 -0.1926 0.2489 27404TIP3 H143721 3.640 11.852 2.746 -0.3331 -0.1794 0.2106 27404TIP3 H243722 3.697 11.803 2.877 0.6592 -3.7876 -1.4393 27405TIP3 OH243723 1.543 1.984 8.694 -0.4482 0.4627 0.1363 27405TIP3 H143724 1.585 1.971 8.608 -3.4285 -0.3869 -1.3187 27405TIP3 H243725 1.491 2.064 8.683 -2.5584 -0.8060 0.3309 27406TIP3 OH243726 5.841 5.938 0.073 0.4742 -0.0219 0.3274 27406TIP3 H143727 5.920 5.915 0.025 0.1815 -0.9609 0.2718 27406TIP3 H243728 5.770 5.897 0.023 -0.1375 1.4692 -0.0703 27407TIP3 OH243729 10.203 9.704 3.303 0.1504 -0.3198 0.2329 27407TIP3 H143730 10.127 9.716 3.360 -0.3205 -0.1789 -0.4177 27407TIP3 H243731 10.199 9.612 3.276 -0.1279 -0.1610 -0.2747 27408TIP3 OH243732 4.817 12.023 8.565 -0.1935 -0.7756 0.1167 27408TIP3 H143733 4.904 12.011 8.603 0.1909 -1.4608 -0.9247 27408TIP3 H243734 4.819 12.113 8.530 -0.1816 -0.5163 0.7720 27409TIP3 OH243735 1.447 7.168 9.436 -0.0467 -0.5194 0.2870 27409TIP3 H143736 1.502 7.244 9.453 0.1335 -0.7283 0.6617 27409TIP3 H243737 1.507 7.102 9.400 -0.2544 -0.3909 -0.3079 27410TIP3 OH243738 3.503 5.257 10.444 0.3523 0.4281 -0.2374 27410TIP3 H143739 3.516 5.177 10.496 -3.0135 0.0689 0.2613 27410TIP3 H243740 3.456 5.227 10.366 1.1771 1.6462 -1.2487 27411TIP3 OH243741 5.994 9.788 9.065 -0.5608 -0.8917 0.7810 27411TIP3 H143742 5.988 9.848 9.140 1.7534 0.6168 -0.1358 27411TIP3 H243743 5.955 9.836 8.992 -2.6758 -2.3012 0.8824 27412TIP3 OH243744 9.875 0.177 8.418 -0.7409 0.4614 0.0055 27412TIP3 H143745 9.935 0.202 8.348 -0.1378 -0.8310 0.0346 27412TIP3 H243746 9.927 0.184 8.498 -0.3663 -1.3462 -0.0341 27413TIP3 OH243747 9.627 10.796 1.209 0.1699 -0.5135 -0.0247 27413TIP3 H143748 9.599 10.730 1.274 0.9486 1.2125 2.1784 27413TIP3 H243749 9.713 10.825 1.240 -0.0261 1.3225 -1.0839 27414TIP3 OH243750 10.381 1.239 3.162 0.2091 -0.2838 -0.0305 27414TIP3 H143751 10.424 1.219 3.245 0.2527 -2.1691 -0.4596 27414TIP3 H243752 10.413 1.171 3.102 -0.8554 0.2297 -1.2227 27415TIP3 OH243753 2.110 4.291 9.095 -0.4134 -0.1989 0.2931 27415TIP3 H143754 2.184 4.276 9.154 -0.9166 -0.0345 0.9749 27415TIP3 H243755 2.133 4.242 9.016 -0.0165 -0.9341 0.8497 27416TIP3 OH243756 3.381 6.586 1.542 -0.2475 0.3138 -0.0834 27416TIP3 H143757 3.380 6.490 1.553 0.0266 0.3852 0.6693 27416TIP3 H243758 3.448 6.602 1.477 -0.0147 0.0160 0.0786 27417TIP3 OH243759 2.710 10.802 8.726 0.1975 0.1799 -0.0796 27417TIP3 H143760 2.786 10.773 8.775 -0.3145 -0.9930 0.0474 27417TIP3 H243761 2.637 10.792 8.787 -0.3021 -0.3614 -0.7511 27418TIP3 OH243762 11.911 7.521 1.295 0.0823 -0.1698 -0.0827 27418TIP3 H143763 11.841 7.558 1.349 -1.2282 -0.2343 -1.6503 27418TIP3 H243764 11.875 7.439 1.261 1.5759 -1.0642 0.4039 27419TIP3 OH243765 1.812 0.723 10.607 -0.0218 0.5251 0.0050 27419TIP3 H143766 1.905 0.741 10.590 0.2890 0.2054 1.2708 27419TIP3 H243767 1.766 0.798 10.570 0.7557 0.8196 -0.3986 27420TIP3 OH243768 11.629 9.401 8.525 -0.3747 -0.0043 0.0390 27420TIP3 H143769 11.558 9.460 8.552 1.1903 2.2401 -0.5260 27420TIP3 H243770 11.709 9.453 8.535 0.8966 -1.2356 -2.6789 27421TIP3 OH243771 2.315 5.538 0.353 0.3431 -0.1166 -0.9065 27421TIP3 H143772 2.375 5.585 0.296 -0.4592 0.5685 -1.1969 27421TIP3 H243773 2.269 5.478 0.295 0.8461 -0.7668 -0.6554 27422TIP3 OH243774 3.696 10.768 1.945 0.3601 -0.1808 -0.7050 27422TIP3 H143775 3.656 10.774 2.032 -0.3663 2.5068 -1.1378 27422TIP3 H243776 3.624 10.741 1.887 0.5647 -0.8028 -0.6839 27423TIP3 OH243777 10.849 9.679 8.970 0.1450 0.2159 -0.3485 27423TIP3 H143778 10.781 9.676 8.903 -1.8727 -0.1467 1.5763 27423TIP3 H243779 10.876 9.770 8.974 1.2961 0.0258 -2.5115 27424TIP3 OH243780 8.287 8.511 8.896 0.2772 0.6999 0.2373 27424TIP3 H143781 8.328 8.591 8.930 2.3358 0.7714 -2.1820 27424TIP3 H243782 8.273 8.529 8.803 -1.7023 -0.8265 0.1865 27425TIP3 OH243783 5.968 4.396 10.042 0.2561 0.4141 0.6748 27425TIP3 H143784 6.038 4.454 10.014 1.5715 -0.5882 1.7082 27425TIP3 H243785 5.914 4.384 9.965 1.4843 0.8738 -0.2885 27426TIP3 OH243786 2.338 9.093 9.509 -0.1680 0.6153 0.1784 27426TIP3 H143787 2.376 9.113 9.595 0.5178 1.1908 -0.2576 27426TIP3 H243788 2.316 9.000 9.515 1.2008 0.2918 0.4824 27427TIP3 OH243789 2.536 8.290 7.216 -0.0133 -0.9600 0.0371 27427TIP3 H143790 2.622 8.329 7.198 -0.5686 0.0501 -0.5001 27427TIP3 H243791 2.474 8.347 7.171 -1.0806 -1.0280 1.3773 27428TIP3 OH243792 7.150 0.214 10.064 0.9135 0.2341 -0.2118 27428TIP3 H143793 7.163 0.119 10.056 -0.0650 0.0187 0.5481 27428TIP3 H243794 7.068 0.223 10.113 1.3699 1.4733 0.3680 27429TIP3 OH243795 4.675 8.825 10.709 0.3730 0.3576 -0.4098 27429TIP3 H143796 4.705 8.806 10.798 1.7993 1.6411 -0.5744 27429TIP3 H243797 4.616 8.899 10.720 -0.5401 -0.3540 -0.4058 27430TIP3 OH243798 6.692 4.568 8.062 0.9224 -0.5684 0.4389 27430TIP3 H143799 6.700 4.576 7.967 1.5235 1.4161 0.6101 27430TIP3 H243800 6.658 4.653 8.091 -1.8495 -2.0032 1.7989 27431TIP3 OH243801 0.152 11.170 1.442 -0.2023 -0.1185 0.0828 27431TIP3 H143802 0.147 11.223 1.522 -0.6453 1.1708 -0.7556 27431TIP3 H243803 0.130 11.081 1.470 -1.3215 0.4900 1.2416 27432TIP3 OH243804 12.088 6.028 7.950 -0.8674 -0.3176 -0.0653 27432TIP3 H143805 12.038 5.975 7.889 -1.0691 0.9246 -0.9979 27432TIP3 H243806 12.151 6.075 7.896 0.9859 -1.4054 1.0022 27433TIP3 OH243807 3.896 7.915 10.356 -0.6584 -0.0061 1.0234 27433TIP3 H143808 3.973 7.917 10.413 2.7824 -1.2085 -3.0368 27433TIP3 H243809 3.867 8.006 10.351 1.4698 0.7642 1.6385 27434TIP3 OH243810 7.960 10.616 3.599 -0.3249 -0.1485 0.3345 27434TIP3 H143811 7.967 10.523 3.622 0.0990 0.1867 1.6017 27434TIP3 H243812 7.880 10.645 3.642 0.1043 0.3229 0.8249 27435TIP3 OH243813 1.950 11.684 1.821 0.0981 0.1478 0.0680 27435TIP3 H143814 2.041 11.698 1.845 -0.4979 -1.0854 3.7886 27435TIP3 H243815 1.936 11.738 1.744 3.3193 2.3335 0.8326 27436TIP3 OH243816 10.093 4.000 7.299 0.2636 -0.2301 0.2550 27436TIP3 H143817 10.013 4.051 7.284 0.6067 0.2677 0.1101 27436TIP3 H243818 10.142 4.007 7.217 0.2815 -0.8640 0.2032 27437TIP3 OH243819 8.551 7.421 2.558 -0.2227 0.0384 -0.3130 27437TIP3 H143820 8.584 7.349 2.504 1.2511 1.4343 -1.3738 27437TIP3 H243821 8.515 7.378 2.636 0.7912 -1.8331 -0.8179 27438TIP3 OH243822 5.979 0.465 3.275 -0.1033 0.3176 0.2025 27438TIP3 H143823 6.029 0.433 3.200 -1.1080 -1.0796 0.0767 27438TIP3 H243824 6.025 0.429 3.351 -0.4180 -0.2647 0.1258 27439TIP3 OH243825 8.001 1.398 0.541 -0.2614 -0.3265 0.6624 27439TIP3 H143826 7.935 1.331 0.552 -1.1513 0.3020 -0.4971 27439TIP3 H243827 8.065 1.359 0.481 -1.3369 0.1703 -0.8939 27440TIP3 OH243828 6.784 7.846 9.027 -0.1898 0.4172 0.0201 27440TIP3 H143829 6.715 7.815 8.968 -1.5298 1.6068 0.9059 27440TIP3 H243830 6.777 7.790 9.104 1.5050 -1.0789 -0.8178 27441TIP3 OH243831 0.205 9.527 9.846 -0.0827 0.0385 0.3204 27441TIP3 H143832 0.197 9.531 9.750 -3.4041 -0.3383 0.4642 27441TIP3 H243833 0.176 9.613 9.876 1.2298 0.2559 1.0041 27442TIP3 OH243834 0.727 8.326 8.495 -0.0263 -0.1672 0.0947 27442TIP3 H143835 0.718 8.421 8.494 2.2211 0.2944 3.7411 27442TIP3 H243836 0.809 8.309 8.449 -1.3652 -0.6803 -2.2824 27443TIP3 OH243837 3.961 3.834 9.274 -0.3651 -0.3475 -0.0233 27443TIP3 H143838 4.054 3.857 9.274 -0.3124 -0.5570 0.5662 27443TIP3 H243839 3.957 3.749 9.230 -0.3870 0.0724 -0.8541 27444TIP3 OH243840 6.310 0.999 11.023 -0.4196 0.0959 0.9942 27444TIP3 H143841 6.240 0.958 10.971 -0.9544 1.2451 0.7620 27444TIP3 H243842 6.264 1.033 0.032 -0.9111 3.9798 -0.7632 27445TIP3 OH243843 1.985 4.831 9.689 -0.4957 0.4144 -0.1490 27445TIP3 H143844 2.031 4.768 9.744 -2.2801 -1.0645 -0.2629 27445TIP3 H243845 1.900 4.791 9.673 -0.5433 1.4281 -2.8766 27446TIP3 OH243846 5.692 11.339 8.222 -0.0242 0.1141 0.0054 27446TIP3 H143847 5.654 11.391 8.293 0.9851 1.4032 -0.3738 27446TIP3 H243848 5.646 11.366 8.144 0.9512 0.9620 -0.2985 27447TIP3 OH243849 1.857 11.276 9.394 -0.2675 -0.2710 -0.1999 27447TIP3 H143850 1.803 11.260 9.471 -0.6679 0.0229 -0.4159 27447TIP3 H243851 1.796 11.309 9.328 -0.4100 -2.7276 -1.4412 27448TIP3 OH243852 4.125 1.688 3.858 0.3802 0.2498 -0.4240 27448TIP3 H143853 4.078 1.629 3.916 -0.3433 -0.0704 -1.3033 27448TIP3 H243854 4.085 1.774 3.874 0.8914 0.3653 0.2810 27449TIP3 OH243855 4.341 10.527 2.684 0.7349 -0.1182 -0.0246 27449TIP3 H143856 4.410 10.519 2.619 0.0053 -1.6165 -0.6667 27449TIP3 H243857 4.362 10.607 2.732 3.6423 -1.1448 0.6484 27450TIP3 OH243858 3.628 0.804 1.690 0.0250 -0.1395 -0.1442 27450TIP3 H143859 3.685 0.779 1.617 1.0620 3.0847 -0.5830 27450TIP3 H243860 3.687 0.842 1.755 -1.2090 -0.3631 1.1542 27451TIP3 OH243861 1.741 0.943 3.493 -0.1660 0.3464 0.2451 27451TIP3 H143862 1.711 1.014 3.437 0.2735 -1.1736 -2.0960 27451TIP3 H243863 1.661 0.910 3.534 -0.7333 0.6664 -0.5586 27452TIP3 OH243864 3.309 2.148 0.147 -0.0681 -0.0118 -0.4181 27452TIP3 H143865 3.246 2.218 0.133 1.2104 1.3573 0.4052 27452TIP3 H243866 3.256 2.069 0.156 -1.5762 0.9278 -0.7901 27453TIP3 OH243867 1.913 11.292 0.752 -0.0394 0.0333 -0.5431 27453TIP3 H143868 1.830 11.258 0.718 -0.1344 -0.1903 -0.0917 27453TIP3 H243869 1.905 11.387 0.742 -0.6049 0.0527 0.0723 27454TIP3 OH243870 4.883 3.720 2.985 -1.1590 0.2872 -0.4035 27454TIP3 H143871 4.812 3.764 3.032 0.2097 2.2369 -0.0468 27454TIP3 H243872 4.922 3.662 3.051 -0.8981 1.0540 0.1355 27455TIP3 OH243873 3.226 11.736 3.089 -0.6974 -0.0143 0.4286 27455TIP3 H143874 3.145 11.691 3.066 -0.3112 -0.4958 -0.0389 27455TIP3 H243875 3.295 11.676 3.061 -0.1784 0.4580 0.6743 27456TIP3 OH243876 2.981 0.494 8.333 -0.3906 0.0482 0.3008 27456TIP3 H143877 2.967 0.408 8.293 0.4702 -0.2137 0.5523 27456TIP3 H243878 3.052 0.533 8.283 -0.7617 0.6118 0.2060 27457TIP3 OH243879 6.924 10.611 0.459 -0.1755 -0.1126 0.0548 27457TIP3 H143880 6.906 10.556 0.383 -0.7208 -0.2151 0.2537 27457TIP3 H243881 6.978 10.555 0.515 -2.1180 -1.1235 1.0355 27458TIP3 OH243882 9.870 4.961 8.670 0.0059 0.0751 -0.2746 27458TIP3 H143883 9.936 4.943 8.737 0.6362 -0.4236 -1.0081 27458TIP3 H243884 9.827 4.877 8.655 -1.0755 0.4756 0.4681 27459TIP3 OH243885 0.787 2.504 0.277 -0.1916 0.2091 0.0107 27459TIP3 H143886 0.721 2.573 0.282 -0.5893 -0.0349 -1.4142 27459TIP3 H243887 0.870 2.548 0.292 -0.6857 0.4149 2.5763 27460TIP3 OH243888 6.681 1.212 1.705 -0.3232 0.2633 0.0593 27460TIP3 H143889 6.767 1.174 1.720 -1.5639 -2.5083 0.6595 27460TIP3 H243890 6.662 1.260 1.786 1.1221 2.0729 -0.5859 27461TIP3 OH243891 9.083 0.316 8.633 0.4287 -0.7314 -0.0552 27461TIP3 H143892 9.077 0.329 8.728 2.6310 1.4097 -0.0885 27461TIP3 H243893 9.172 0.281 8.620 0.0092 -1.3794 -1.3017 27462TIP3 OH243894 8.233 11.078 10.790 -0.0795 -0.6271 0.6454 27462TIP3 H143895 8.159 11.123 10.748 -1.0932 -1.3572 1.6060 27462TIP3 H243896 8.250 11.129 10.869 1.7901 0.7085 -0.5099 27463TIP3 OH243897 1.591 11.850 8.823 0.1801 -0.3272 0.4392 27463TIP3 H143898 1.556 11.762 8.835 -1.2201 0.0385 -0.7462 27463TIP3 H243899 1.585 11.866 8.729 0.9361 0.8369 0.5685 27464TIP3 OH243900 7.858 7.863 9.490 -0.5896 -0.1974 -0.1304 27464TIP3 H143901 7.887 7.931 9.430 0.9481 0.0122 0.8014 27464TIP3 H243902 7.825 7.910 9.566 0.0678 -0.4745 0.3359 27465TIP3 OH243903 4.291 7.324 2.567 0.3021 -0.3445 -0.4453 27465TIP3 H143904 4.382 7.352 2.561 0.1970 0.1770 0.2186 27465TIP3 H243905 4.244 7.403 2.594 -0.3946 -0.5320 -1.0809 27466TIP3 OH243906 11.098 6.601 10.665 -0.4714 0.1830 0.2467 27466TIP3 H143907 11.121 6.535 10.599 -2.6552 -0.6061 0.1976 27466TIP3 H243908 11.077 6.551 10.743 -1.2040 0.8928 0.5168 27467TIP3 OH243909 0.283 5.260 1.610 -0.6319 0.5164 0.1615 27467TIP3 H143910 0.354 5.318 1.584 -0.4256 -0.6303 -2.1259 27467TIP3 H243911 0.297 5.245 1.703 2.9576 -0.7152 -0.4242 27468TIP3 OH243912 11.246 7.052 0.815 -0.2021 0.4538 -0.1830 27468TIP3 H143913 11.163 7.098 0.806 0.2526 1.1926 -0.7745 27468TIP3 H243914 11.308 7.120 0.842 0.1435 -0.1593 0.6054 27469TIP3 OH243915 6.759 11.663 7.587 -0.5506 0.2663 -0.1118 27469TIP3 H143916 6.805 11.623 7.513 0.5084 0.3078 0.4984 27469TIP3 H243917 6.668 11.635 7.577 -0.6652 1.1118 -2.0138 27470TIP3 OH243918 8.457 1.938 4.200 0.3333 -0.0610 -0.3923 27470TIP3 H143919 8.366 1.968 4.197 0.3594 0.0162 -2.8384 27470TIP3 H243920 8.479 1.922 4.108 2.4721 -1.0850 0.2509 27471TIP3 OH243921 2.427 10.729 8.401 0.5015 0.7487 0.8217 27471TIP3 H143922 2.345 10.747 8.446 1.0207 3.8119 0.7788 27471TIP3 H243923 2.402 10.708 8.311 -0.2600 0.5170 1.0837 27472TIP3 OH243924 12.007 1.058 1.578 -0.0366 -0.4002 0.0952 27472TIP3 H143925 11.963 0.977 1.550 -2.1310 0.8925 -0.6264 27472TIP3 H243926 11.956 1.088 1.653 1.2698 -0.1843 0.9171 27473TIP3 OH243927 2.776 7.275 0.911 0.2944 -0.6509 -0.2956 27473TIP3 H143928 2.742 7.282 1.000 2.2767 -2.9379 0.7384 27473TIP3 H243929 2.829 7.354 0.900 -0.3548 -0.1088 0.3354 27474TIP3 OH243930 5.128 8.600 0.433 -0.4409 0.3783 0.4090 27474TIP3 H143931 5.048 8.640 0.468 -0.4068 -0.6366 1.7060 27474TIP3 H243932 5.161 8.547 0.505 -0.0294 -1.3224 -0.9864 27475TIP3 OH243933 6.678 5.725 10.837 -0.2239 -0.6183 0.0174 27475TIP3 H143934 6.655 5.699 10.748 0.6142 -0.3281 -0.2978 27475TIP3 H243935 6.737 5.800 10.826 0.8326 -1.3050 0.7728 27476TIP3 OH243936 10.555 5.364 10.957 -0.0641 -0.0077 0.4445 27476TIP3 H143937 10.639 5.408 10.956 -0.7348 1.3319 0.2173 27476TIP3 H243938 10.491 5.434 10.948 -1.1824 -1.0600 -0.2315 27477TIP3 OH243939 2.132 1.884 8.263 -0.2244 0.8150 0.0543 27477TIP3 H143940 2.104 1.917 8.178 -2.3352 0.7461 0.6664 27477TIP3 H243941 2.068 1.921 8.325 1.6418 1.4442 1.7295 27478TIP3 OH243942 8.850 7.925 8.262 0.4940 -0.2009 0.1211 27478TIP3 H143943 8.937 7.901 8.230 0.6565 0.3997 0.1152 27478TIP3 H243944 8.821 7.848 8.311 0.6991 -0.7115 -0.5333 27479TIP3 OH243945 4.021 6.084 8.937 -0.3195 -0.5569 -0.5864 27479TIP3 H143946 4.112 6.072 8.964 -0.4195 0.6806 0.3924 27479TIP3 H243947 3.973 6.091 9.019 -0.6802 3.0314 -0.9626 27480TIP3 OH243948 6.405 11.575 3.096 -0.5352 0.2239 -0.0795 27480TIP3 H143949 6.370 11.498 3.050 -0.7728 1.2671 -1.6972 27480TIP3 H243950 6.327 11.623 3.124 -0.4034 0.9898 -1.0046 27481TIP3 OH243951 7.241 6.000 10.338 0.2807 -0.0092 0.0235 27481TIP3 H143952 7.315 6.041 10.383 0.0872 0.6113 -0.2117 27481TIP3 H243953 7.275 5.976 10.252 0.3029 -0.0390 0.0403 27482TIP3 OH243954 11.239 7.279 10.432 0.3963 -0.3327 -0.0650 27482TIP3 H143955 11.261 7.251 10.344 0.3180 0.4173 -0.3354 27482TIP3 H243956 11.317 7.259 10.484 1.4521 1.4797 -0.8368 27483TIP3 OH243957 1.283 9.649 9.068 -0.5533 0.0354 0.1389 27483TIP3 H143958 1.283 9.645 8.973 3.2316 -1.3573 0.0214 27483TIP3 H243959 1.350 9.715 9.089 -2.3455 1.4413 1.9469 27484TIP3 OH243960 10.923 5.082 10.605 0.3816 -0.1912 0.0221 27484TIP3 H143961 10.965 5.166 10.591 -0.4826 0.2156 -0.1577 27484TIP3 H243962 10.836 5.103 10.639 0.8340 -1.0400 1.8807 27485TIP3 OH243963 9.733 11.313 3.380 -0.1214 0.4521 -0.3160 27485TIP3 H143964 9.765 11.314 3.470 2.2044 1.5143 -1.0875 27485TIP3 H243965 9.740 11.404 3.351 -1.8389 0.3216 -1.2774 27486TIP3 OH243966 0.315 6.614 10.455 0.4277 0.1057 -0.3503 27486TIP3 H143967 0.350 6.549 10.516 -1.1278 -0.7779 -0.3239 27486TIP3 H243968 0.306 6.567 10.373 -2.7183 -0.4593 0.1886 27487TIP3 OH243969 7.706 8.825 1.198 -0.2531 0.2362 -0.2140 27487TIP3 H143970 7.724 8.741 1.155 0.6040 1.6578 -2.8444 27487TIP3 H243971 7.611 8.827 1.208 -0.4342 -0.4158 -1.5981 27488TIP3 OH243972 6.927 2.216 2.689 -0.0763 -0.2749 -0.3992 27488TIP3 H143973 6.915 2.193 2.781 1.0514 2.5708 0.5777 27488TIP3 H243974 6.838 2.227 2.655 -0.5133 -1.8430 0.1860 27489TIP3 OH243975 9.764 3.910 10.103 -0.8496 0.3812 0.0088 27489TIP3 H143976 9.770 3.845 10.173 -0.0432 0.5106 0.0683 27489TIP3 H243977 9.734 3.860 10.027 1.0316 -0.3473 -0.2898 27490TIP3 OH243978 9.532 1.996 8.457 0.3960 -0.0390 -0.1252 27490TIP3 H143979 9.499 2.002 8.367 1.8031 -0.0468 -0.6669 27490TIP3 H243980 9.592 1.922 8.455 0.0042 -0.4070 0.9898 27491TIP3 OH243981 1.448 4.139 10.391 -0.2981 0.3213 0.6676 27491TIP3 H143982 1.490 4.189 10.321 0.9977 0.0352 1.2116 27491TIP3 H243983 1.417 4.060 10.347 0.7024 0.0409 0.4362 27492TIP3 OH243984 6.204 3.988 0.693 0.7837 -0.0795 0.1381 27492TIP3 H143985 6.289 4.018 0.725 0.5148 -1.0359 1.8958 27492TIP3 H243986 6.208 3.893 0.702 -0.3171 -0.1686 -0.2139 27493TIP3 OH243987 6.474 0.347 8.737 -0.5416 -0.2998 0.1264 27493TIP3 H143988 6.519 0.274 8.695 0.3991 0.3839 -0.0988 27493TIP3 H243989 6.523 0.361 8.818 -1.0624 -0.2761 0.4410 27494TIP3 OH243990 3.107 2.064 9.879 -0.2084 0.4881 0.1769 27494TIP3 H143991 3.082 2.063 9.971 -0.7996 0.7500 0.0299 27494TIP3 H243992 3.069 2.146 9.845 -1.3898 -0.3636 -0.6527 27495TIP3 OH243993 1.287 11.016 0.591 -0.6482 0.2131 0.5204 27495TIP3 H143994 1.303 11.015 0.496 -2.5084 0.2413 0.1643 27495TIP3 H243995 1.337 10.942 0.624 1.2220 1.0732 -0.2437 27496TIP3 OH243996 4.820 7.690 7.731 0.5306 -0.3030 -0.3583 27496TIP3 H143997 4.837 7.679 7.637 2.0806 -0.7020 -0.0539 27496TIP3 H243998 4.871 7.767 7.756 0.6364 -0.5719 0.2798 27497TIP3 OH243999 11.248 6.198 8.780 0.1622 0.0871 0.0510 27497TIP3 H144000 11.214 6.111 8.757 1.4789 -0.3524 -0.2907 27497TIP3 H244001 11.219 6.212 8.870 -0.8914 -0.2677 -0.2064 27498TIP3 OH244002 8.095 7.668 8.104 -0.0031 -0.4923 -0.1920 27498TIP3 H144003 8.003 7.691 8.100 -0.0900 -0.9812 -1.1797 27498TIP3 H244004 8.124 7.698 8.190 -0.7313 0.9718 -0.4340 27499TIP3 OH244005 7.994 2.429 3.117 -0.2616 0.1034 0.5351 27499TIP3 H144006 7.977 2.429 3.023 0.3538 1.2170 0.4041 27499TIP3 H244007 8.084 2.461 3.125 -0.3199 0.0587 1.5067 27500TIP3 OH244008 2.193 3.534 7.755 -0.2753 -0.6916 -0.3064 27500TIP3 H144009 2.185 3.540 7.660 1.3695 -1.5070 -0.5385 27500TIP3 H244010 2.258 3.465 7.769 -0.4495 -0.5457 1.4116 27501TIP3 OH244011 7.644 2.882 7.486 0.2622 0.2650 0.4390 27501TIP3 H144012 7.633 2.975 7.465 -0.9185 0.0435 -0.0233 27501TIP3 H244013 7.632 2.837 7.402 -2.6162 -0.5096 1.1595 27502TIP3 OH244014 11.395 8.702 11.007 -0.1507 0.7838 0.2310 27502TIP3 H144015 11.461 8.760 11.047 -0.8163 0.9578 1.0992 27502TIP3 H244016 11.320 8.759 10.989 0.2259 0.7783 -1.5898 27503TIP3 OH244017 9.782 11.818 8.976 -0.4574 -0.8495 -0.3780 27503TIP3 H144018 9.878 11.811 8.980 -0.3534 0.3901 -0.1601 27503TIP3 H244019 9.751 11.728 8.973 0.6217 -1.4227 2.4778 27504TIP3 OH244020 3.384 8.266 1.649 0.1284 -0.5080 -0.1617 27504TIP3 H144021 3.318 8.321 1.607 -1.0724 -1.6196 0.1774 27504TIP3 H244022 3.358 8.263 1.741 1.5320 0.2315 0.2811 27505TIP3 OH244023 0.024 10.508 0.249 -0.3376 0.0122 0.5740 27505TIP3 H144024 0.017 10.416 0.274 1.1322 0.2096 1.8834 27505TIP3 H244025 12.136 10.554 0.312 0.1399 0.1414 0.9093 27506TIP3 OH244026 9.215 3.304 0.364 0.3948 0.0451 0.5517 27506TIP3 H144027 9.231 3.324 0.271 -1.0514 0.9088 0.4664 27506TIP3 H244028 9.208 3.389 0.406 0.7951 -0.3442 1.4202 27507TIP3 OH244029 3.217 5.121 10.685 -0.4562 0.4951 0.1414 27507TIP3 H144030 3.292 5.152 10.737 -0.2885 -0.4494 0.4881 27507TIP3 H244031 3.176 5.200 10.652 0.9389 1.0324 -0.3913 27508TIP3 OH244032 8.275 2.587 2.977 -0.1968 -0.2711 -0.8149 27508TIP3 H144033 8.311 2.599 3.065 0.0573 1.6041 -1.1206 27508TIP3 H244034 8.352 2.584 2.920 -0.3855 -0.5407 -1.0550 27509TIP3 OH244035 12.137 10.711 10.822 0.4765 -0.5125 0.1959 27509TIP3 H144036 0.050 10.666 10.797 0.1713 -1.1745 0.3747 27509TIP3 H244037 12.126 10.689 10.915 1.9114 2.3572 1.1642 27510TIP3 OH244038 6.664 7.300 9.518 0.1686 0.0011 -0.3633 27510TIP3 H144039 6.624 7.386 9.505 0.7230 0.1086 -1.5562 27510TIP3 H244040 6.755 7.319 9.540 0.0931 -0.2691 0.1887 27511TIP3 OH244041 0.369 4.326 1.949 0.0369 0.3392 0.8511 27511TIP3 H144042 0.445 4.327 1.889 1.0126 -0.3138 2.0321 27511TIP3 H244043 0.367 4.237 1.982 0.4664 1.0537 2.9469 27512TIP3 OH244044 0.567 2.038 7.296 -0.4375 -0.0515 0.3941 27512TIP3 H144045 0.507 1.991 7.238 -0.1653 0.7450 -0.5599 27512TIP3 H244046 0.618 1.970 7.339 -0.5362 -0.6564 -0.4340 27513TIP3 OH244047 10.705 0.994 2.066 0.3472 0.0135 0.3312 27513TIP3 H144048 10.639 0.951 2.120 0.6858 -3.9739 -2.0339 27513TIP3 H244049 10.663 1.075 2.036 -2.4731 -1.1145 0.9788 27514TIP3 OH244050 0.942 1.495 9.180 -0.4780 -0.9595 0.4214 27514TIP3 H144051 0.909 1.427 9.237 0.0900 -0.9378 0.7874 27514TIP3 H244052 1.019 1.529 9.225 0.0715 -1.0476 -0.4157 27515TIP3 OH244053 0.262 6.023 8.971 -0.2770 0.0821 -0.4547 27515TIP3 H144054 0.233 6.087 9.036 2.1631 1.2316 -0.3982 27515TIP3 H244055 0.239 6.063 8.887 -1.5365 -0.4319 -0.3713 27516TIP3 OH244056 10.701 2.993 9.844 -0.4338 0.0497 -0.3307 27516TIP3 H144057 10.711 2.937 9.920 0.3996 -0.3358 -0.7089 27516TIP3 H244058 10.712 2.934 9.769 -0.0476 0.6270 -0.7383 27517TIP3 OH244059 5.295 7.348 2.786 -0.5948 -0.0720 0.3308 27517TIP3 H144060 5.376 7.296 2.784 -1.4401 -1.4986 1.3833 27517TIP3 H244061 5.303 7.407 2.711 1.6673 0.2283 0.7436 27518TIP3 OH244062 4.770 5.768 9.244 0.0457 -0.0417 -0.3299 27518TIP3 H144063 4.807 5.680 9.249 -1.2471 -0.5351 1.5855 27518TIP3 H244064 4.845 5.825 9.227 1.1122 -1.3617 -0.1735 27519TIP3 OH244065 7.564 3.780 10.480 0.5812 0.2422 -0.3067 27519TIP3 H144066 7.555 3.685 10.484 1.3429 0.1103 -1.2864 27519TIP3 H244067 7.599 3.804 10.566 0.2641 -0.3444 -0.0053 27520TIP3 OH244068 8.074 8.080 10.489 0.3923 0.2231 0.0620 27520TIP3 H144069 8.124 8.035 10.421 2.1097 -0.3865 1.6654 27520TIP3 H244070 8.093 8.173 10.476 -1.7408 0.4605 -2.1276 27521TIP3 OH244071 5.824 7.276 10.724 -0.4863 0.3901 0.5674 27521TIP3 H144072 5.740 7.262 10.766 -0.6227 -0.4062 0.0624 27521TIP3 H244073 5.885 7.296 10.795 -0.7853 -0.5683 1.1053 27522TIP3 OH244074 1.181 9.392 11.047 0.3114 0.4822 -0.1052 27522TIP3 H144075 1.201 9.478 11.010 2.2346 0.7369 1.4002 27522TIP3 H244076 1.197 9.331 10.976 0.7355 1.2153 -0.6516 27523TIP3 OH244077 0.788 3.147 9.534 0.1843 0.0209 0.1124 27523TIP3 H144078 0.824 3.228 9.498 -0.4553 0.9686 1.5391 27523TIP3 H244079 0.852 3.119 9.599 -0.5186 0.4654 1.0161 27524TIP3 OH244080 7.702 2.572 10.123 0.0834 0.1124 0.1931 27524TIP3 H144081 7.689 2.638 10.192 -3.2960 2.1310 -2.0801 27524TIP3 H244082 7.762 2.613 10.061 -0.5374 0.2895 -0.3007 27525TIP3 OH244083 6.006 0.115 0.972 -0.0862 0.8405 0.6380 27525TIP3 H144084 6.054 0.131 0.891 -0.0643 0.4674 0.5747 27525TIP3 H244085 6.057 0.047 1.017 1.8579 3.3758 2.5971 27526TIP3 OH244086 10.303 2.607 2.212 0.3321 0.2220 -0.5596 27526TIP3 H144087 10.394 2.620 2.239 0.0752 0.0721 0.4271 27526TIP3 H244088 10.252 2.658 2.275 -0.2682 0.2715 -1.0785 27527TIP3 OH244089 3.263 2.227 0.575 0.2108 -0.1667 -0.3564 27527TIP3 H144090 3.243 2.317 0.602 -0.6220 -0.1126 -1.1045 27527TIP3 H244091 3.346 2.235 0.527 -0.1260 0.2934 -0.8791 27528TIP3 OH244092 3.452 10.510 9.982 0.2627 0.0549 -0.5266 27528TIP3 H144093 3.463 10.536 10.073 -0.6315 -1.2621 -0.0122 27528TIP3 H244094 3.498 10.426 9.976 2.0758 1.0636 -1.8336 27529TIP3 OH244095 8.801 11.480 8.061 0.4427 0.4222 0.4690 27529TIP3 H144096 8.764 11.569 8.068 -1.0177 -0.1085 -0.2696 27529TIP3 H244097 8.827 11.459 8.151 -4.0145 -0.3692 1.8029 27530TIP3 OH244098 1.088 3.165 7.015 -0.2846 -0.1019 -0.1562 27530TIP3 H144099 1.033 3.231 7.057 -0.4253 -1.3456 1.7267 27530TIP3 H244100 1.146 3.215 6.957 -0.9151 1.5782 0.6055 27531TIP3 OH244101 11.610 7.877 3.298 -0.1874 0.1492 0.9936 27531TIP3 H144102 11.584 7.903 3.210 -1.6945 -1.2894 0.9628 27531TIP3 H244103 11.701 7.906 3.306 -0.8646 2.7845 0.0076 27532TIP3 OH244104 7.409 3.982 10.176 0.0883 -0.6503 0.0470 27532TIP3 H144105 7.326 3.979 10.224 -0.4802 0.5638 -0.7973 27532TIP3 H244106 7.474 4.003 10.243 -0.1489 -2.2512 0.8381 27533TIP3 OH244107 8.356 5.401 2.102 0.1924 -0.2715 -0.3330 27533TIP3 H144108 8.286 5.335 2.102 1.0261 -1.1844 0.3431 27533TIP3 H244109 8.309 5.485 2.105 -0.9003 -0.8835 1.7089 27534TIP3 OH244110 8.588 6.861 9.659 0.2431 0.1378 -0.0090 27534TIP3 H144111 8.556 6.863 9.569 1.2807 1.0979 -0.3805 27534TIP3 H244112 8.683 6.867 9.650 0.3568 0.2760 1.1622 27535TIP3 OH244113 3.394 7.800 0.931 -0.7941 -0.1984 -0.0328 27535TIP3 H144114 3.390 7.844 0.846 -0.8822 0.5331 0.3384 27535TIP3 H244115 3.354 7.862 0.992 -1.8719 -1.2158 0.3488 27536TIP3 OH244116 7.755 5.611 10.663 0.1020 -0.4783 -0.1626 27536TIP3 H144117 7.765 5.542 10.729 -1.6873 -1.0891 -0.4623 27536TIP3 H244118 7.685 5.666 10.696 1.8665 1.5914 0.3303 27537TIP3 OH244119 0.271 0.230 3.102 0.2688 -0.3049 0.0435 27537TIP3 H144120 0.185 0.265 3.077 -0.6008 -3.0753 -1.1872 27537TIP3 H244121 0.313 0.303 3.147 -1.8048 1.9299 -1.3273 27538TIP3 OH244122 9.734 1.011 8.619 0.9719 0.3400 -0.0405 27538TIP3 H144123 9.687 0.941 8.574 0.6406 0.8640 -0.5146 27538TIP3 H244124 9.699 1.011 8.708 1.8459 -0.9065 0.3347 27539TIP3 OH244125 8.113 7.433 0.920 0.5663 -0.1935 -0.1127 27539TIP3 H144126 8.179 7.500 0.899 1.4326 -0.7948 0.6037 27539TIP3 H244127 8.030 7.480 0.920 1.2124 0.9886 0.8540 27540TIP3 OH244128 4.130 2.324 8.750 -0.2019 -0.3348 -0.4386 27540TIP3 H144129 4.084 2.366 8.677 -1.8492 -0.6514 0.3689 27540TIP3 H244130 4.146 2.395 8.812 0.5060 -0.2116 -0.7490 27541TIP3 OH244131 3.083 7.343 2.829 0.0429 -0.7374 -0.5243 27541TIP3 H144132 3.151 7.348 2.896 0.1577 -2.8022 -0.4131 27541TIP3 H244133 3.038 7.427 2.833 1.4445 -0.0124 0.6265 27542TIP3 OH244134 7.703 2.983 4.242 0.0508 -0.2764 0.4136 27542TIP3 H144135 7.697 2.927 4.319 0.1228 0.7800 1.2205 27542TIP3 H244136 7.795 2.981 4.217 0.0316 -0.6026 0.3661 27543TIP3 OH244137 1.560 8.037 7.943 0.0566 -0.6166 0.6526 27543TIP3 H144138 1.592 7.947 7.950 1.4174 -0.2708 -0.5244 27543TIP3 H244139 1.637 8.091 7.963 -0.6408 0.3009 0.9571 27544TIP3 OH244140 4.663 9.452 0.359 -0.0390 0.3973 -0.1757 27544TIP3 H144141 4.661 9.382 0.424 0.8784 1.3953 0.9659 27544TIP3 H244142 4.740 9.432 0.305 0.2457 0.5348 0.1739 27545TIP3 OH244143 11.912 10.434 9.684 0.2270 0.3294 0.1105 27545TIP3 H144144 12.004 10.433 9.710 -0.0264 0.9066 1.0861 27545TIP3 H244145 11.900 10.518 9.640 -0.0573 0.6937 0.8717 27546TIP3 OH244146 2.700 1.197 3.834 -0.1520 -0.5203 -0.2062 27546TIP3 H144147 2.642 1.211 3.908 1.2200 0.7948 0.6766 27546TIP3 H244148 2.737 1.109 3.849 0.6651 0.0099 1.1160 27547TIP3 OH244149 1.132 11.981 0.413 0.3816 0.8697 -0.1674 27547TIP3 H144150 1.127 11.903 0.358 3.1904 0.7193 -0.3414 27547TIP3 H244151 1.139 12.054 0.351 -1.8419 1.2976 0.0005 27548TIP3 OH244152 11.541 3.952 9.307 -0.2032 -0.4487 0.3140 27548TIP3 H144153 11.509 3.884 9.247 -0.3268 -0.2663 0.1730 27548TIP3 H244154 11.461 3.992 9.342 -0.1384 0.2596 -0.3226 27549TIP3 OH244155 1.839 6.277 8.195 -0.0033 0.0532 0.0974 27549TIP3 H144156 1.904 6.246 8.258 0.9607 0.6404 -0.5726 27549TIP3 H244157 1.888 6.286 8.113 -0.6934 1.4496 -0.1845 27550TIP3 OH244158 0.262 0.857 0.592 -0.0025 -0.0217 -0.0007 27550TIP3 H144159 0.300 0.849 0.505 -3.1656 0.2643 -1.5369 27550TIP3 H244160 0.238 0.950 0.600 1.0618 0.1635 1.6086 27551TIP3 OH244161 9.543 11.847 2.183 0.3654 -0.0426 -0.3306 27551TIP3 H144162 9.474 11.911 2.195 -0.6909 -1.0422 -0.8183 27551TIP3 H244163 9.623 11.898 2.176 -0.2032 1.0981 1.0522 27552TIP3 OH244164 2.936 1.360 2.559 0.0299 0.3865 -0.1269 27552TIP3 H144165 2.982 1.280 2.531 0.5534 -0.0316 1.7492 27552TIP3 H244166 2.938 1.356 2.655 -1.2257 1.9407 0.0041 27553TIP3 OH244167 2.680 5.191 0.312 -0.0278 -0.5166 -0.1286 27553TIP3 H144168 2.651 5.264 0.258 -1.3855 -0.2899 0.8565 27553TIP3 H244169 2.602 5.165 0.362 0.3404 -2.8334 -0.6560 27554TIP3 OH244170 2.780 1.705 9.664 -0.3547 -0.0883 0.1362 27554TIP3 H144171 2.868 1.676 9.640 -0.8164 0.2016 -2.0476 27554TIP3 H244172 2.722 1.653 9.609 -1.4885 0.7293 0.5314 27555TIP3 OH244173 8.749 5.330 0.755 0.0393 -0.3901 0.6969 27555TIP3 H144174 8.730 5.358 0.665 1.0406 -0.8667 0.3170 27555TIP3 H244175 8.680 5.370 0.808 -1.4318 -1.2825 -0.4656 27556TIP3 OH244176 9.943 5.610 8.988 0.1477 -0.6459 -0.5587 27556TIP3 H144177 9.985 5.552 8.924 0.2624 -0.3236 -0.7745 27556TIP3 H244178 9.851 5.614 8.960 -0.1486 -1.7096 0.1713 27557TIP3 OH244179 3.083 1.740 10.869 0.1514 -0.0566 -0.3770 27557TIP3 H144180 3.117 1.650 10.872 0.4108 0.0599 0.4268 27557TIP3 H244181 3.158 1.793 10.844 0.7831 0.2809 2.0337 27558TIP3 OH244182 3.419 5.409 9.329 -0.1972 -0.6513 -0.2993 27558TIP3 H144183 3.407 5.316 9.308 -1.4075 -1.1754 2.3487 27558TIP3 H244184 3.460 5.409 9.415 -0.0842 1.2888 -0.3100 27559TIP3 OH244185 11.002 10.737 8.882 0.3796 -0.1553 -0.0539 27559TIP3 H144186 11.032 10.827 8.890 -2.6274 1.0770 -1.0040 27559TIP3 H244187 10.969 10.715 8.969 1.4340 -0.5123 0.2704 27560TIP3 OH244188 6.967 12.096 0.594 -0.1770 -0.0641 0.2591 27560TIP3 H144189 7.030 12.142 0.539 -0.4489 -0.5089 -0.4429 27560TIP3 H244190 6.907 12.164 0.624 -0.4539 0.0927 -0.5976 27561TIP3 OH244191 8.428 0.658 7.978 -0.0724 0.0190 -0.5644 27561TIP3 H144192 8.392 0.633 7.893 2.1298 0.3376 -1.6654 27561TIP3 H244193 8.430 0.576 8.028 -1.6667 -0.1162 -0.6956 27562TIP3 OH244194 7.745 5.400 10.854 0.4847 -0.1433 0.0566 27562TIP3 H144195 7.799 5.333 10.895 -0.3584 -0.4111 0.7609 27562TIP3 H244196 7.655 5.368 10.864 0.0164 1.3231 0.9120 27563TIP3 OH244197 5.247 8.165 7.592 0.2497 0.2703 0.2417 27563TIP3 H144198 5.255 8.224 7.667 -4.0307 0.2381 0.9275 27563TIP3 H244199 5.239 8.223 7.516 1.5735 0.3438 0.1219 27564TIP3 OH244200 4.192 7.467 1.869 0.0697 -0.8435 0.1526 27564TIP3 H144201 4.148 7.462 1.784 -0.0220 0.8938 0.0797 27564TIP3 H244202 4.137 7.414 1.927 -2.2117 1.2494 0.0635 27565TIP3 OH244203 7.184 6.251 8.564 -0.3203 0.0990 -0.1349 27565TIP3 H144204 7.207 6.158 8.561 -0.5085 -0.0169 1.3476 27565TIP3 H244205 7.230 6.289 8.489 -0.8287 -1.2952 -1.2124 27566TIP3 OH244206 8.675 10.956 0.159 0.1376 -0.9376 0.6456 27566TIP3 H144207 8.621 10.968 0.237 -1.2275 0.4420 -0.4378 27566TIP3 H244208 8.723 11.038 0.150 -0.2977 -0.7784 -0.3600 27567TIP3 OH244209 8.946 4.797 3.325 0.0805 -0.6796 0.2792 27567TIP3 H144210 9.036 4.793 3.359 -0.1904 -0.8152 1.0109 27567TIP3 H244211 8.941 4.881 3.280 -0.0996 0.4574 2.2769 27568TIP3 OH244212 3.379 6.236 0.143 -0.8637 -0.6592 -0.7105 27568TIP3 H144213 3.366 6.305 0.208 -0.8246 -0.4242 -0.9523 27568TIP3 H244214 3.419 6.280 0.069 -1.4233 -0.8164 -1.1098 27569TIP3 OH244215 6.104 3.557 10.571 0.1113 -0.5093 -0.6468 27569TIP3 H144216 6.105 3.509 10.654 -1.0458 0.3587 -0.0934 27569TIP3 H244217 6.056 3.500 10.511 -0.2545 -0.5577 -0.3179 27570TIP3 OH244218 9.191 11.215 7.575 0.5108 0.3180 -0.3407 27570TIP3 H144219 9.272 11.166 7.564 0.0430 -0.4131 -0.5870 27570TIP3 H244220 9.200 11.290 7.515 0.4381 -0.4816 -1.3738 27571TIP3 OH244221 4.981 12.079 7.693 -0.0862 0.0684 0.3500 27571TIP3 H144222 5.027 12.035 7.622 2.5355 0.8261 1.4333 27571TIP3 H244223 4.908 12.124 7.651 -0.5846 -2.1283 -1.3240 27572TIP3 OH244224 6.789 5.122 3.273 -0.8572 -0.3915 -0.3487 27572TIP3 H144225 6.694 5.136 3.279 -0.5968 1.0136 1.1491 27572TIP3 H244226 6.821 5.197 3.223 -0.3337 0.2325 0.8790 27573TIP3 OH244227 0.740 2.370 1.182 0.4535 0.7401 0.0184 27573TIP3 H144228 0.832 2.375 1.205 0.2404 2.3648 0.6066 27573TIP3 H244229 0.738 2.379 1.087 0.9360 -0.2033 -0.0966 27574TIP3 OH244230 10.599 10.965 1.004 0.4707 0.1084 -0.2847 27574TIP3 H144231 10.508 10.969 1.034 0.0380 -0.3935 -1.4914 27574TIP3 H244232 10.650 10.960 1.085 -0.4305 2.3582 0.5101 27575TIP3 OH244233 8.128 7.573 9.522 -0.2721 -0.4562 -0.1028 27575TIP3 H144234 8.154 7.516 9.595 0.7558 -1.4736 -1.2227 27575TIP3 H244235 8.192 7.645 9.525 0.2424 -0.8900 -0.4367 27576TIP3 OH244236 10.723 0.642 10.718 -0.1529 0.3625 -0.5911 27576TIP3 H144237 10.735 0.731 10.684 1.4724 -0.2015 -1.6101 27576TIP3 H244238 10.812 0.610 10.735 -0.7674 -0.6576 0.9061 27577TIP3 OH244239 9.941 8.424 8.450 -0.3051 0.1742 0.6739 27577TIP3 H144240 9.847 8.410 8.440 -0.1457 -1.4864 1.1164 27577TIP3 H244241 9.964 8.378 8.531 1.4165 -2.4649 -1.1545 27578TIP3 OH244242 5.326 0.185 0.660 0.5739 -0.1013 0.5954 27578TIP3 H144243 5.349 0.098 0.627 0.6311 -0.1879 0.8593 27578TIP3 H244244 5.409 0.231 0.668 0.4564 0.3138 -0.4670 27579TIP3 OH244245 10.086 6.577 1.020 -0.1056 -0.2590 0.4112 27579TIP3 H144246 10.166 6.593 0.970 -1.2843 -0.0194 -1.5261 27579TIP3 H244247 10.068 6.660 1.065 0.8476 -0.4010 1.0778 27580TIP3 OH244248 10.570 5.155 0.625 0.2085 0.3058 0.2362 27580TIP3 H144249 10.510 5.192 0.689 0.4498 1.0893 0.0224 27580TIP3 H244250 10.614 5.231 0.586 2.7022 -0.2732 1.6568 27581TIP3 OH244251 8.713 8.225 9.328 0.4584 -0.0203 -0.1607 27581TIP3 H144252 8.739 8.166 9.398 2.6585 0.8273 -0.1789 27581TIP3 H244253 8.637 8.183 9.288 0.5694 -1.6749 1.2520 27582TIP3 OH244254 7.270 10.926 0.570 0.2610 -0.0829 0.5990 27582TIP3 H144255 7.272 11.018 0.595 1.3578 0.6020 -1.7596 27582TIP3 H244256 7.359 10.895 0.585 0.5721 -0.0292 -0.9743 27583TIP3 OH244257 10.457 2.966 1.937 0.5292 -0.3990 0.1966 27583TIP3 H144258 10.519 3.040 1.932 -1.5313 1.4013 -0.3545 27583TIP3 H244259 10.435 2.959 2.030 2.1511 -1.6568 0.5406 27584TIP3 OH244260 0.679 3.365 10.214 0.4567 -0.6628 -0.0106 27584TIP3 H144261 0.587 3.364 10.190 -0.1266 1.2096 1.7641 27584TIP3 H244262 0.710 3.451 10.185 0.8556 -0.1426 1.8084 27585TIP3 OH244263 2.338 10.882 9.912 -0.8211 0.2703 -0.0366 27585TIP3 H144264 2.396 10.880 9.987 1.4180 0.5067 -1.6556 27585TIP3 H244265 2.307 10.973 9.908 0.4730 0.7240 -0.3650 27586TIP3 OH244266 10.714 9.978 3.155 -0.4969 0.3437 -0.6760 27586TIP3 H144267 10.806 9.984 3.181 -0.3460 0.9105 -1.3340 27586TIP3 H244268 10.669 9.954 3.236 0.1499 0.6677 -0.2070 27587TIP3 OH244269 1.890 5.220 2.954 -0.9185 0.0572 -0.6717 27587TIP3 H144270 1.900 5.135 2.912 0.9136 0.6408 -1.5094 27587TIP3 H244271 1.795 5.232 2.960 -1.2204 -1.8483 -0.8769 27588TIP3 OH244272 7.026 11.178 2.373 0.2235 0.0325 0.3961 27588TIP3 H144273 6.975 11.218 2.443 1.9968 0.7048 1.3773 27588TIP3 H244274 7.108 11.151 2.416 0.6771 -1.0769 -1.0782 27589TIP3 OH244275 10.864 11.271 3.532 0.4751 0.1824 0.9849 27589TIP3 H144276 10.906 11.343 3.579 2.3618 -0.6981 0.7346 27589TIP3 H244277 10.783 11.254 3.581 0.9950 1.1276 2.2308 27590TIP3 OH244278 1.319 6.641 8.702 -0.0913 0.7741 0.1029 27590TIP3 H144279 1.277 6.584 8.637 0.8886 2.0472 -1.7589 27590TIP3 H244280 1.287 6.729 8.680 0.3348 1.2485 1.3136 27591TIP3 OH244281 8.599 11.999 2.526 -0.6540 -0.9630 0.5576 27591TIP3 H144282 8.544 12.027 2.599 -2.3974 -1.7362 -0.4037 27591TIP3 H244283 8.611 12.077 2.473 0.2513 -0.5028 1.4065 27592TIP3 OH244284 2.702 8.783 2.584 0.2818 0.1446 0.2770 27592TIP3 H144285 2.665 8.710 2.534 -1.3662 0.2444 1.2938 27592TIP3 H244286 2.761 8.741 2.647 1.5576 -0.0532 -0.9707 27593TIP3 OH244287 8.879 9.361 1.543 -0.2646 0.1678 -0.4520 27593TIP3 H144288 8.944 9.428 1.565 0.7281 -1.1187 0.7096 27593TIP3 H244289 8.849 9.329 1.628 -1.3446 -0.2861 -0.9900 27594TIP3 OH244290 7.860 1.691 1.176 0.1714 0.0303 0.1722 27594TIP3 H144291 7.916 1.661 1.105 0.0166 0.5715 -0.1852 27594TIP3 H244292 7.880 1.632 1.249 1.7070 0.6534 0.2736 27595TIP3 OH244293 0.745 9.609 0.230 0.3837 0.2322 0.4191 27595TIP3 H144294 0.840 9.613 0.220 0.5900 -1.7141 1.1311 27595TIP3 H244295 0.712 9.687 0.186 2.0974 -0.5504 -2.5160 27596TIP3 OH244296 5.658 6.104 2.562 0.1760 0.1351 -0.1176 27596TIP3 H144297 5.661 6.107 2.658 1.7513 1.5000 -0.1616 27596TIP3 H244298 5.748 6.121 2.535 -0.3564 0.3646 -1.8552 27597TIP3 OH244299 3.481 3.301 2.384 -0.4594 0.3675 0.1347 27597TIP3 H144300 3.519 3.387 2.402 -1.6608 0.8293 0.6056 27597TIP3 H244301 3.389 3.310 2.409 -0.5572 -1.1322 0.4200 27598TIP3 OH244302 0.346 6.064 0.079 0.1485 0.0201 0.4116 27598TIP3 H144303 0.258 6.030 0.061 0.9985 -1.6134 -0.9944 27598TIP3 H244304 0.331 6.149 0.120 -2.0851 -0.3936 0.5863 27599TIP3 OH244305 2.260 6.780 9.545 0.5995 -0.0804 -0.2609 27599TIP3 H144306 2.229 6.703 9.498 0.2764 -0.4485 0.5474 27599TIP3 H244307 2.207 6.784 9.624 1.0227 0.6297 0.0018 27600TIP3 OH244308 4.163 8.546 2.784 0.2369 0.3491 -0.2729 27600TIP3 H144309 4.195 8.611 2.722 1.3785 -0.8111 -0.9394 27600TIP3 H244310 4.156 8.465 2.734 1.1129 -0.5981 1.0512 27601TIP3 OH244311 8.616 8.023 8.122 -0.8055 -0.2216 -0.0357 27601TIP3 H144312 8.581 8.094 8.177 0.2589 -1.1226 1.9331 27601TIP3 H244313 8.686 7.985 8.175 -1.1093 -2.5359 -1.1702 27602TIP3 OH244314 8.416 1.502 10.553 -0.1429 0.2322 -0.2468 27602TIP3 H144315 8.409 1.518 10.459 -0.0131 -1.4637 -0.5624 27602TIP3 H244316 8.345 1.555 10.590 -1.3909 -0.5027 -1.4802 27603TIP3 OH244317 5.614 11.843 9.567 -0.7953 0.0154 0.8478 27603TIP3 H144318 5.707 11.853 9.586 -0.4200 0.1521 -0.8981 27603TIP3 H244319 5.599 11.898 9.490 -2.2228 -0.3489 0.8303 27604TIP3 OH244320 10.929 4.327 1.705 0.5058 0.7862 0.0767 27604TIP3 H144321 10.986 4.311 1.780 1.2919 -1.5249 -0.9327 27604TIP3 H244322 10.902 4.240 1.676 0.1118 1.6008 -2.2139 27605TIP3 OH244323 8.515 2.853 10.729 0.9102 -0.1497 0.2200 27605TIP3 H144324 8.608 2.836 10.745 0.9517 -1.0584 -0.8666 27605TIP3 H244325 8.503 2.836 10.635 -0.3957 -0.2433 0.3833 27606TIP3 OH244326 0.042 4.970 9.491 -0.2103 -0.0977 -0.1142 27606TIP3 H144327 0.041 4.889 9.542 1.0229 1.5163 2.7211 27606TIP3 H244328 0.096 4.950 9.415 -0.6104 -2.1307 0.0837 27607TIP3 OH244329 3.898 11.063 8.589 0.8428 -0.3013 0.2576 27607TIP3 H144330 3.830 10.997 8.580 -0.4961 1.0224 0.3929 27607TIP3 H244331 3.959 11.044 8.517 0.5020 -1.6500 0.2891 27608TIP3 OH244332 4.314 0.231 10.618 -0.3548 0.5647 0.3704 27608TIP3 H144333 4.343 0.141 10.602 0.0152 0.7438 -0.0068 27608TIP3 H244334 4.221 0.231 10.595 -0.2216 0.4116 -0.1871 27609TIP3 OH244335 10.717 1.994 0.880 -0.0582 -0.2250 -0.7712 27609TIP3 H144336 10.636 1.957 0.846 -1.2438 1.6463 -0.1720 27609TIP3 H244337 10.750 2.049 0.809 -0.0108 0.0134 -0.5663 27610TIP3 OH244338 8.611 5.766 0.052 0.2815 0.4263 0.4953 27610TIP3 H144339 8.570 5.699 0.106 3.8959 -2.6151 -0.1134 27610TIP3 H244340 8.566 5.759 11.035 0.8751 -1.6811 0.2991 27611TIP3 OH244341 6.776 6.781 7.520 -0.1273 -0.0266 -0.1174 27611TIP3 H144342 6.800 6.761 7.430 -0.1479 0.5922 -0.2631 27611TIP3 H244343 6.859 6.790 7.566 -0.1117 0.0357 -0.1588 27612TIP3 OH244344 1.545 10.399 3.518 -0.2650 -0.2686 0.2888 27612TIP3 H144345 1.478 10.335 3.545 -0.0438 0.2451 2.1806 27612TIP3 H244346 1.611 10.396 3.587 1.4269 -0.3439 -1.2522 27613TIP3 OH244347 2.267 0.971 7.116 0.3076 0.1151 -0.0191 27613TIP3 H144348 2.357 0.937 7.113 0.4947 0.5684 -3.0890 27613TIP3 H244349 2.275 1.054 7.163 1.4085 -0.1230 0.2402 27614TIP3 OH244350 11.870 9.686 10.881 -0.4044 -0.0784 -0.5523 27614TIP3 H144351 11.937 9.629 10.843 2.0738 0.9695 1.8878 27614TIP3 H244352 11.888 9.772 10.845 -2.0365 -0.1774 -1.6972 27615TIP3 OH244353 2.267 2.927 7.318 -0.6221 0.3037 0.2479 27615TIP3 H144354 2.342 2.887 7.274 -0.3697 1.0219 0.0077 27615TIP3 H244355 2.192 2.874 7.290 0.0219 -1.7687 2.1859 27616TIP3 OH244356 1.588 2.218 0.933 0.2815 -0.2952 0.3181 27616TIP3 H144357 1.681 2.202 0.918 0.5222 -0.4295 1.7982 27616TIP3 H244358 1.586 2.288 0.998 -0.6904 0.8674 -0.9053 27617TIP3 OH244359 5.078 0.887 8.755 -0.0242 0.0066 -0.4495 27617TIP3 H144360 5.037 0.972 8.742 -1.9559 -0.7637 0.2742 27617TIP3 H244361 5.030 0.828 8.697 0.1563 -0.9009 0.3026 27618TIP3 OH244362 3.648 8.987 1.598 -0.0217 -0.2949 -0.0259 27618TIP3 H144363 3.599 9.064 1.627 0.3984 0.2719 -0.7921 27618TIP3 H244364 3.612 8.915 1.649 -0.5922 0.3692 0.5245 27619TIP3 OH244365 6.014 2.753 1.474 -0.2243 0.0877 -0.0127 27619TIP3 H144366 6.061 2.678 1.439 -1.0455 -0.1513 -0.6350 27619TIP3 H244367 6.019 2.820 1.406 1.3350 0.9892 0.9182 27620TIP3 OH244368 8.701 4.428 10.289 -0.5562 -0.7661 -1.0623 27620TIP3 H144369 8.690 4.443 10.196 0.7402 0.1055 -1.0984 27620TIP3 H244370 8.769 4.360 10.295 1.3673 1.0663 -0.7746 27621TIP3 OH244371 9.128 9.456 0.108 -0.0046 -0.5075 0.1239 27621TIP3 H144372 9.168 9.369 0.099 -0.7287 -0.7787 -0.5581 27621TIP3 H244373 9.175 9.511 0.046 0.0589 -0.5546 0.1306 27622TIP3 OH244374 8.595 0.667 9.768 0.1693 -0.1832 0.0860 27622TIP3 H144375 8.600 0.608 9.843 -0.9530 -0.1507 0.2151 27622TIP3 H244376 8.653 0.628 9.702 0.5999 -0.6081 0.7117 27623TIP3 OH244377 6.103 2.561 0.567 -0.4359 -0.1540 0.3284 27623TIP3 H144378 6.068 2.473 0.559 1.6982 -1.3631 2.7746 27623TIP3 H244379 6.138 2.581 0.480 -2.1621 -1.1124 -0.6329 27624TIP3 OH244380 6.808 10.537 8.739 0.0042 -0.4275 -0.5149 27624TIP3 H144381 6.842 10.453 8.771 -0.0724 -0.8576 -1.5179 27624TIP3 H244382 6.748 10.512 8.669 0.1626 0.4853 -0.9777 27625TIP3 OH244383 4.281 5.966 10.466 -0.1279 0.0010 -0.0305 27625TIP3 H144384 4.329 6.026 10.522 -1.2186 0.3222 0.6020 27625TIP3 H244385 4.293 5.880 10.507 -0.1348 0.0862 0.1478 27626TIP3 OH244386 6.637 12.095 3.996 0.4242 -0.4337 0.3076 27626TIP3 H144387 6.621 0.018 3.971 -2.2961 -0.3961 1.8403 27626TIP3 H244388 6.582 12.043 3.937 1.8716 -1.1436 -0.4844 27627TIP3 OH244389 10.421 11.604 1.591 -0.1192 -0.2180 -0.4643 27627TIP3 H144390 10.364 11.592 1.514 -0.4975 1.1588 -0.4105 27627TIP3 H244391 10.508 11.577 1.561 -0.4982 -0.8614 -1.0074 27628TIP3 OH244392 0.039 6.060 1.774 0.1357 -0.1851 -0.0525 27628TIP3 H144393 0.074 6.136 1.727 2.0856 -0.3721 1.0092 27628TIP3 H244394 0.072 5.984 1.726 -1.2593 -0.4057 -0.7165 27629TIP3 OH244395 4.427 10.763 0.779 -0.0855 0.1484 -0.2635 27629TIP3 H144396 4.489 10.693 0.758 0.0052 -0.1106 0.8117 27629TIP3 H244397 4.365 10.764 0.706 -0.6363 -1.6991 0.1331 27630TIP3 OH244398 2.460 2.828 2.003 -0.0573 -0.2036 -0.0729 27630TIP3 H144399 2.454 2.914 1.961 -1.4723 -0.4249 -0.3860 27630TIP3 H244400 2.514 2.777 1.943 -0.5061 0.0279 -0.6964 27631TIP3 OH244401 5.919 3.039 7.896 0.1398 -0.0545 0.6562 27631TIP3 H144402 5.874 2.960 7.926 -0.1333 -0.0332 0.2944 27631TIP3 H244403 5.850 3.099 7.871 0.3670 -0.3784 -0.8277 27632TIP3 OH244404 11.234 1.907 3.721 0.4759 -0.0962 0.3652 27632TIP3 H144405 11.232 1.812 3.734 0.0383 -0.0123 0.9488 27632TIP3 H244406 11.142 1.932 3.716 0.6017 0.1613 -0.8570 27633TIP3 OH244407 0.694 1.306 1.228 -0.2579 -0.2358 -0.4375 27633TIP3 H144408 0.651 1.261 1.156 -0.6291 -3.7812 1.7076 27633TIP3 H244409 0.787 1.286 1.216 -0.4403 -2.0502 0.6250 27634TIP3 OH244410 3.496 10.286 1.041 -0.0303 -0.0296 0.3873 27634TIP3 H144411 3.509 10.380 1.037 0.7164 -0.1693 -2.2313 27634TIP3 H244412 3.566 10.249 0.987 -1.4446 -1.9558 -0.2474 27635TIP3 OH244413 4.830 11.849 1.053 0.3883 0.2611 -0.0786 27635TIP3 H144414 4.909 11.815 1.094 0.4989 1.6095 0.8841 27635TIP3 H244415 4.809 11.785 0.984 1.5561 -0.7920 0.5062 27636TIP3 OH244416 6.814 10.745 9.199 -0.6007 -0.2580 0.1709 27636TIP3 H144417 6.721 10.762 9.184 -0.5246 2.4032 1.9961 27636TIP3 H244418 6.816 10.669 9.258 -1.9070 1.6502 2.8758 27637TIP3 OH244419 6.701 3.291 10.445 -0.1346 0.3626 0.2493 27637TIP3 H144420 6.647 3.333 10.379 0.4369 0.7862 0.0374 27637TIP3 H244421 6.641 3.272 10.517 -0.8310 -0.4067 -0.5160 27638TIP3 OH244422 0.130 3.733 10.236 -0.8870 -0.7729 -0.0503 27638TIP3 H144423 0.221 3.703 10.245 -0.6137 -0.2383 -0.9512 27638TIP3 H244424 0.099 3.741 10.327 0.4086 0.3387 0.3371 27639TIP3 OH244425 4.441 6.980 2.476 -0.0166 -0.4769 -0.4569 27639TIP3 H144426 4.514 7.042 2.476 -1.4601 1.3195 -1.7471 27639TIP3 H244427 4.427 6.961 2.569 2.7702 -1.8127 -0.1849 27640TIP3 OH244428 0.010 5.717 9.660 0.2910 -0.0333 -0.3422 27640TIP3 H144429 12.128 5.656 9.713 1.8919 -0.0016 1.3093 27640TIP3 H244430 0.019 5.674 9.575 -0.4438 -1.1087 0.1113 27641TIP3 OH244431 6.311 9.377 7.895 0.1454 0.2291 0.4211 27641TIP3 H144432 6.329 9.363 7.802 -0.0775 0.2132 0.3806 27641TIP3 H244433 6.343 9.466 7.912 0.6794 0.0324 0.4560 27642TIP3 OH244434 4.684 11.132 7.359 0.4114 -0.2596 0.1545 27642TIP3 H144435 4.604 11.087 7.385 0.0125 -1.0518 -2.2475 27642TIP3 H244436 4.655 11.218 7.330 0.6469 0.0324 0.7679 27643TIP3 OH244437 11.173 7.052 6.999 0.0006 0.7037 0.4057 27643TIP3 H144438 11.224 7.130 6.977 2.9106 -0.6732 1.7272 27643TIP3 H244439 11.188 6.992 6.926 -1.9482 1.1580 -0.4406 27644TIP3 OH244440 11.582 5.528 8.574 -0.0932 -0.6319 -0.2556 27644TIP3 H144441 11.615 5.489 8.493 2.1726 -0.2565 0.4169 27644TIP3 H244442 11.535 5.607 8.546 0.6197 -0.5296 -1.2046 27645TIP3 OH244443 9.158 4.626 0.280 -0.0511 0.1080 -0.1246 27645TIP3 H144444 9.230 4.673 0.321 -1.1465 0.7575 1.1312 27645TIP3 H244445 9.142 4.673 0.198 1.1346 -0.2455 -0.5882 27646TIP3 OH244446 6.437 6.341 9.183 -0.2385 0.0973 0.7268 27646TIP3 H144447 6.380 6.354 9.259 -0.2161 0.2412 0.7184 27646TIP3 H244448 6.416 6.413 9.124 0.3338 0.4580 0.9577 27647TIP3 OH244449 6.783 9.373 10.129 -0.4278 0.3099 0.2399 27647TIP3 H144450 6.793 9.465 10.152 -2.0088 0.4043 0.6730 27647TIP3 H244451 6.734 9.334 10.202 -0.9991 -0.5458 -0.5661 27648TIP3 OH244452 3.105 3.330 2.983 -0.0029 0.1822 0.1864 27648TIP3 H144453 3.139 3.254 3.029 0.2114 0.9850 1.4077 27648TIP3 H244454 3.061 3.294 2.906 0.9370 -1.0918 0.2185 27649TIP3 OH244455 5.054 2.584 0.567 -0.1222 0.1935 0.1656 27649TIP3 H144456 5.044 2.636 0.488 -1.2766 0.9097 0.7549 27649TIP3 H244457 5.144 2.600 0.596 0.2129 0.1469 -0.8301 27650TIP3 OH244458 11.580 9.531 10.635 0.0279 0.3114 -0.0154 27650TIP3 H144459 11.540 9.605 10.590 -0.0152 -0.4532 -1.2739 27650TIP3 H244460 11.554 9.541 10.727 -0.2021 1.6858 -0.2197 27651TIP3 OH244461 3.863 9.161 10.246 -0.1818 1.0311 0.3644 27651TIP3 H144462 3.917 9.084 10.227 -0.7792 0.1795 1.8926 27651TIP3 H244463 3.788 9.153 10.187 0.0583 0.7879 0.0875 27652TIP3 OH244464 11.971 10.219 1.786 0.2131 -0.1809 -0.8962 27652TIP3 H144465 11.920 10.296 1.759 0.3035 1.0216 2.0080 27652TIP3 H244466 11.906 10.150 1.797 -0.2722 0.2965 -0.7425 27653TIP3 OH244467 5.203 1.031 3.112 -0.0580 -0.1213 0.0307 27653TIP3 H144468 5.124 1.001 3.067 -0.2551 0.7233 -0.1989 27653TIP3 H244469 5.173 1.051 3.201 0.6901 -3.6012 1.2043 27654TIP3 OH244470 1.279 5.137 3.443 0.0021 -0.0878 0.3774 27654TIP3 H144471 1.316 5.160 3.358 0.2705 -1.1833 0.1825 27654TIP3 H244472 1.275 5.220 3.491 -0.1566 0.5451 -0.6966 27655TIP3 OH244473 8.336 1.713 2.928 -0.5059 0.2011 -0.0918 27655TIP3 H144474 8.409 1.773 2.942 -0.7312 0.1565 1.3618 27655TIP3 H244475 8.351 1.678 2.840 -0.2772 2.2212 -0.8994 27656TIP3 OH244476 8.314 0.265 8.414 0.5449 0.4296 -0.0306 27656TIP3 H144477 8.372 0.216 8.473 0.7473 1.7254 0.9135 27656TIP3 H244478 8.300 0.348 8.460 -0.3045 0.9885 -1.2671 27657TIP3 OH244479 2.152 5.236 10.963 0.2145 0.6273 -0.4408 27657TIP3 H144480 2.064 5.200 10.950 -0.3474 1.4666 0.8601 27657TIP3 H244481 2.211 5.161 10.949 -0.7086 -0.0204 -0.9805 27658TIP3 OH244482 4.628 1.861 1.976 -0.1189 0.2324 -0.1665 27658TIP3 H144483 4.690 1.844 1.906 0.1844 -1.7102 0.5239 27658TIP3 H244484 4.550 1.811 1.952 -1.1104 1.8761 -0.5377 27659TIP3 OH244485 0.749 8.314 0.255 0.3217 0.4552 -0.0739 27659TIP3 H144486 0.671 8.323 0.200 -0.0465 0.1386 0.3869 27659TIP3 H244487 0.720 8.259 0.328 1.0979 -0.0156 -0.1191 27660TIP3 OH244488 9.883 7.833 0.571 0.0338 0.1784 0.0381 27660TIP3 H144489 9.804 7.887 0.577 0.2517 0.5710 -0.5207 27660TIP3 H244490 9.877 7.773 0.646 -1.1139 -0.2378 -0.3685 27661TIP3 OH244491 7.532 6.683 10.917 0.0603 0.4246 -0.3777 27661TIP3 H144492 7.616 6.688 10.871 0.3805 -0.7979 0.0302 27661TIP3 H244493 7.536 6.752 10.983 1.0475 -0.0720 0.0975 27662TIP3 OH244494 11.743 9.035 10.439 -0.8121 -0.7170 0.4375 27662TIP3 H144495 11.796 8.971 10.486 1.1926 -0.3546 -1.2193 27662TIP3 H244496 11.745 9.113 10.493 0.1136 -0.8089 0.5474 27663TIP3 OH244497 10.861 6.250 3.222 0.4184 -0.1922 -0.4624 27663TIP3 H144498 10.843 6.198 3.144 -0.2399 -0.5210 -0.1023 27663TIP3 H244499 10.798 6.218 3.287 1.7946 -0.8388 0.6101 27664TIP3 OH244500 3.769 8.770 7.963 -0.2484 -0.4119 0.8287 27664TIP3 H144501 3.743 8.829 7.892 2.4799 1.3735 1.1373 27664TIP3 H244502 3.781 8.685 7.921 -0.4293 0.1849 -0.4755 27665TIP3 OH244503 8.221 2.373 0.271 0.2632 -0.4352 0.2145 27665TIP3 H144504 8.194 2.420 0.350 -2.4435 -2.1240 0.4191 27665TIP3 H244505 8.268 2.438 0.219 0.5435 1.2199 2.3814 27666TIP3 OH244506 8.411 1.430 0.306 0.5218 -0.4703 0.1098 27666TIP3 H144507 8.482 1.411 0.245 1.3555 -0.3372 1.0006 27666TIP3 H244508 8.343 1.365 0.286 0.8978 -0.6091 -0.7494 27667TIP3 OH244509 11.692 1.314 2.593 -0.2021 0.3888 0.1823 27667TIP3 H144510 11.736 1.277 2.670 1.4541 -1.1421 -1.3939 27667TIP3 H244511 11.761 1.360 2.546 -1.1723 1.2434 -0.4535 27668TIP3 OH244512 0.595 0.102 1.859 -0.0144 0.1957 -0.4827 27668TIP3 H144513 0.587 0.094 1.764 -0.8137 3.0109 -0.7544 27668TIP3 H244514 0.663 0.168 1.872 1.6666 -1.7377 1.0184 27669TIP3 OH244515 3.539 2.622 3.480 -0.1343 -0.0030 -0.3211 27669TIP3 H144516 3.532 2.708 3.440 -0.4463 -0.6916 -1.7993 27669TIP3 H244517 3.629 2.595 3.465 -0.3817 -0.4669 -1.0089 27670TIP3 OH244518 1.729 0.813 8.552 0.6706 -0.1952 0.6748 27670TIP3 H144519 1.748 0.905 8.572 0.4931 -0.3835 1.7908 27670TIP3 H244520 1.645 0.816 8.504 1.5484 0.3372 -0.9027 27671TIP3 OH244521 3.691 7.640 2.944 -0.5450 -0.0566 0.4995 27671TIP3 H144522 3.706 7.702 3.016 -0.0267 2.3998 -1.5764 27671TIP3 H244523 3.635 7.688 2.882 -1.9921 -2.5165 -0.2528 27672TIP3 OH244524 6.572 12.111 8.927 -0.3039 -0.3770 0.1917 27672TIP3 H144525 6.658 12.149 8.908 -0.2367 -1.0196 -0.8878 27672TIP3 H244526 6.592 12.029 8.972 -0.4064 0.1675 1.2495 27673TIP3 OH244527 8.187 7.014 9.898 -0.4210 0.0147 0.0354 27673TIP3 H144528 8.156 6.945 9.957 0.0107 -0.9499 -0.8400 27673TIP3 H244529 8.207 7.087 9.956 -1.1406 -0.4900 0.9621 27674TIP3 OH244530 12.137 8.956 10.907 -0.1676 -0.0795 0.1496 27674TIP3 H144531 0.028 8.991 10.840 -0.9844 -0.0015 -0.5593 27674TIP3 H244532 12.085 8.890 10.860 -0.5429 -0.2388 0.7845 27675TIP3 OH244533 7.517 5.672 1.069 -0.3378 0.4187 0.3122 27675TIP3 H144534 7.438 5.681 1.121 0.6685 0.5892 1.8942 27675TIP3 H244535 7.561 5.757 1.078 0.2397 0.1780 -0.1582 27676TIP3 OH244536 8.753 5.197 2.154 0.3325 0.2609 0.4465 27676TIP3 H144537 8.729 5.289 2.165 -1.0500 -0.2728 2.4708 27676TIP3 H244538 8.733 5.177 2.063 -2.0959 1.2606 0.6986 27677TIP3 OH244539 10.721 5.881 2.854 -0.0595 0.1764 0.3673 27677TIP3 H144540 10.759 5.933 2.784 -1.2236 -0.7947 -1.0316 27677TIP3 H244541 10.778 5.805 2.862 -1.0432 -0.7424 -0.9894 27678TIP3 OH244542 8.962 8.854 0.319 0.7572 0.1981 0.1188 27678TIP3 H144543 8.911 8.930 0.349 0.2759 0.2379 -0.7557 27678TIP3 H244544 9.049 8.868 0.356 0.7596 1.3445 -0.2651 27679TIP3 OH244545 4.700 6.057 0.354 -0.3637 -0.2839 0.1141 27679TIP3 H144546 4.657 6.105 0.283 -0.2662 -2.3635 -1.4405 27679TIP3 H244547 4.745 5.985 0.310 1.7167 -0.2688 2.0705 27680TIP3 OH244548 4.928 0.788 8.368 -0.0367 0.8775 -0.2412 27680TIP3 H144549 4.942 0.878 8.337 1.6311 0.3368 -1.1405 27680TIP3 H244550 4.952 0.733 8.294 2.6797 -0.4059 1.4392 27681TIP3 OH244551 6.565 6.935 1.848 0.0468 0.3768 -0.6175 27681TIP3 H144552 6.633 7.002 1.860 0.2284 0.5513 -2.3104 27681TIP3 H244553 6.604 6.873 1.785 -0.5175 -0.7652 0.1218 27682TIP3 OH244554 1.851 1.918 2.708 -0.0714 -0.0543 -0.3555 27682TIP3 H144555 1.911 1.944 2.637 0.9058 0.8904 0.7774 27682TIP3 H244556 1.863 1.984 2.775 -0.6787 -1.1554 0.8820 27683TIP3 OH244557 7.855 5.198 1.975 -0.3377 0.3083 -0.2184 27683TIP3 H144558 7.823 5.107 1.972 -1.1703 0.6201 -1.2964 27683TIP3 H244559 7.919 5.203 1.904 -0.6501 0.6984 -0.4729 27684TIP3 OH244560 7.549 9.713 0.887 -0.2934 -0.3943 0.2090 27684TIP3 H144561 7.549 9.719 0.791 -0.0013 0.7983 0.2575 27684TIP3 H244562 7.523 9.623 0.906 -0.7988 -0.5195 -0.9807 27685TIP3 OH244563 2.209 4.287 0.112 -1.0900 -0.0988 0.4577 27685TIP3 H144564 2.282 4.274 0.051 -2.3593 1.7621 -1.6047 27685TIP3 H244565 2.251 4.307 0.196 0.7352 -0.9638 -0.1973 27686TIP3 OH244566 6.248 2.838 9.211 0.5318 -0.4568 -0.0742 27686TIP3 H144567 6.278 2.876 9.129 -1.6952 0.3725 -0.5958 27686TIP3 H244568 6.231 2.914 9.268 -0.1449 -0.8821 0.3069 27687TIP3 OH244569 8.129 10.152 0.612 0.2668 -0.2144 -0.3234 27687TIP3 H144570 8.189 10.142 0.538 -1.9581 0.8252 -2.3927 27687TIP3 H244571 8.079 10.231 0.592 -0.4012 0.1224 2.3611 27688TIP3 OH244572 3.594 10.454 8.757 -0.4826 -0.2036 -0.3211 27688TIP3 H144573 3.668 10.509 8.782 0.5464 -0.7010 -2.0932 27688TIP3 H244574 3.551 10.503 8.687 0.5172 -1.6370 -2.0100 27689TIP3 OH244575 11.979 0.784 0.211 -0.1764 -0.3346 -0.4014 27689TIP3 H144576 12.070 0.790 0.239 -0.1813 1.0260 -0.5675 27689TIP3 H244577 11.936 0.729 0.276 0.8065 -1.1620 -0.4428 27690TIP3 OH244578 5.135 4.015 9.042 0.3440 0.4479 0.0166 27690TIP3 H144579 5.064 4.079 9.049 -0.1866 0.2795 -2.6795 27690TIP3 H244580 5.091 3.933 9.019 1.3339 0.2741 -1.3955 27691TIP3 OH244581 1.041 8.711 3.080 0.4138 -0.0414 0.0516 27691TIP3 H144582 1.002 8.689 2.995 1.9841 0.8659 -0.9575 27691TIP3 H244583 1.135 8.708 3.065 0.7278 1.4637 1.4010 27692TIP3 OH244584 12.166 9.063 10.473 0.5362 -0.1809 0.4363 27692TIP3 H144585 12.125 9.016 10.401 0.3980 0.9455 -0.2500 27692TIP3 H244586 0.035 9.142 10.432 0.8056 0.2782 1.5285 27693TIP3 OH244587 1.349 4.732 0.299 0.7715 -0.5953 0.3021 27693TIP3 H144588 1.368 4.655 0.352 0.2947 -0.7079 0.3073 27693TIP3 H244589 1.259 4.720 0.270 1.0854 -0.6420 -0.7013 27694TIP3 OH244590 1.400 7.709 2.463 -0.6184 -0.3007 -0.2558 27694TIP3 H144591 1.451 7.790 2.467 -0.8831 -0.0009 -2.0010 27694TIP3 H244592 1.310 7.738 2.451 -0.5964 -0.7978 -1.9474 27695TIP3 OH244593 1.387 11.935 1.072 -0.8571 0.1608 0.7336 27695TIP3 H144594 1.383 11.868 1.003 -1.8623 0.0295 0.9072 27695TIP3 H244595 1.352 11.893 1.150 -1.5710 0.8932 0.8309 27696TIP3 OH244596 5.036 10.401 3.162 0.3771 0.0322 -0.4254 27696TIP3 H144597 5.058 10.442 3.079 -1.1387 -1.2149 -1.4810 27696TIP3 H244598 4.946 10.371 3.152 0.3067 -0.5828 1.5034 27697TIP3 OH244599 4.547 6.162 1.407 -0.9726 0.1363 -0.1294 27697TIP3 H144600 4.539 6.084 1.463 -2.2613 -1.1035 -1.9569 27697TIP3 H244601 4.583 6.229 1.466 2.9802 -2.5086 0.8850 27698TIP3 OH244602 6.622 7.152 8.714 0.3631 -0.1757 -0.5291 27698TIP3 H144603 6.545 7.182 8.667 0.0024 0.4628 0.4513 27698TIP3 H244604 6.611 7.057 8.721 -1.3432 0.0932 1.3096 27699TIP3 OH244605 10.643 0.222 7.694 0.1439 -0.1847 0.3349 27699TIP3 H144606 10.570 0.231 7.633 -1.0305 -1.9323 1.3752 27699TIP3 H244607 10.720 0.208 7.639 -0.7357 -0.8738 -0.7628 27700TIP3 OH244608 0.839 4.659 3.040 0.4013 0.0399 0.2235 27700TIP3 H144609 0.919 4.704 3.065 0.5986 -0.2660 0.1573 27700TIP3 H244610 0.843 4.655 2.944 0.1447 0.3161 0.2015 27701TIP3 OH244611 10.649 7.197 3.345 -0.6455 -0.4307 -0.1465 27701TIP3 H144612 10.685 7.229 3.427 2.1089 -1.4435 -0.8477 27701TIP3 H244613 10.644 7.275 3.289 1.6132 -0.3812 -0.3621 27702TIP3 OH244614 1.264 8.452 0.546 -0.2092 0.3560 -0.2119 27702TIP3 H144615 1.257 8.457 0.451 -2.1207 1.2677 -0.0757 27702TIP3 H244616 1.357 8.437 0.563 0.3722 1.4122 -2.1721 27703TIP3 OH244617 2.647 10.081 0.982 0.2083 -0.0806 -0.1794 27703TIP3 H144618 2.711 10.138 0.939 0.5484 0.2418 0.7158 27703TIP3 H244619 2.670 10.086 1.075 -0.7195 -0.4781 0.0809 27704TIP3 OH244620 6.378 7.851 7.480 0.2485 0.6041 -0.4417 27704TIP3 H144621 6.372 7.756 7.467 1.1991 0.4385 0.1379 27704TIP3 H244622 6.294 7.885 7.452 0.3002 -0.2814 -1.7693 27705TIP3 OH244623 11.768 6.829 3.535 -0.3348 -0.4108 -0.3622 27705TIP3 H144624 11.716 6.861 3.609 -0.4141 0.1496 -0.6546 27705TIP3 H244625 11.825 6.762 3.573 0.3789 0.6200 0.4205 27706TIP3 OH244626 10.042 7.731 9.968 -0.2571 0.3777 -0.3871 27706TIP3 H144627 9.959 7.763 9.933 -0.4976 -0.0840 -0.2505 27706TIP3 H244628 10.054 7.779 10.050 -0.9774 -0.3829 0.1837 27707TIP3 OH244629 10.319 5.127 9.752 -0.0399 -0.3154 -0.1709 27707TIP3 H144630 10.310 5.034 9.774 -0.0721 -0.5165 -1.0226 27707TIP3 H244631 10.412 5.146 9.764 0.5625 -1.2199 -2.8563 27708TIP3 OH244632 4.607 7.703 0.641 -0.1860 0.2252 0.0847 27708TIP3 H144633 4.586 7.635 0.705 0.3965 -0.2384 -0.2170 27708TIP3 H244634 4.589 7.663 0.556 -0.8446 0.8022 -0.0621 27709TIP3 OH244635 6.891 6.227 0.515 0.2894 0.7063 0.4927 27709TIP3 H144636 6.879 6.317 0.483 -1.2208 1.1623 2.1593 27709TIP3 H244637 6.942 6.184 0.447 1.2148 2.8750 -0.2649 27710TIP3 OH244638 10.016 5.138 1.660 -0.2605 0.3966 0.1410 27710TIP3 H144639 9.980 5.049 1.653 2.0084 -0.7332 1.7297 27710TIP3 H244640 10.049 5.157 1.572 1.2523 -1.3033 0.2827 27711TIP3 OH244641 11.202 10.470 2.492 -0.1087 -0.3817 0.1072 27711TIP3 H144642 11.199 10.399 2.556 0.9252 0.1291 0.7568 27711TIP3 H244643 11.145 10.441 2.421 2.0648 -2.9632 -0.7473 27712TIP3 OH244644 8.674 10.193 10.873 0.0145 0.7783 0.0764 27712TIP3 H144645 8.645 10.217 10.785 -0.1154 -1.4214 -0.5445 27712TIP3 H244646 8.756 10.241 10.885 0.0991 1.0160 -1.3007 27713TIP3 OH244647 12.138 9.217 0.293 0.3530 0.3757 -0.3707 27713TIP3 H144648 0.062 9.241 0.278 0.1217 1.4120 -0.2019 27713TIP3 H244649 12.088 9.291 0.260 -0.5363 -0.9524 -2.1754 27714TIP3 OH244650 3.872 2.394 4.166 0.5181 -0.0503 -0.5063 27714TIP3 H144651 3.922 2.415 4.245 0.6220 -1.2603 -0.2313 27714TIP3 H244652 3.892 2.302 4.149 -1.1114 -0.3760 -0.7726 27715TIP3 OH244653 3.527 1.136 8.528 0.2775 -0.4658 -0.5772 27715TIP3 H144654 3.521 1.232 8.530 1.6158 -0.3679 0.7405 27715TIP3 H244655 3.493 1.108 8.613 1.2873 -1.0364 -0.3452 27716TIP3 OH244656 3.174 1.699 10.040 0.1032 -0.0091 0.1629 27716TIP3 H144657 3.177 1.663 10.129 0.2063 -0.1519 0.1027 27716TIP3 H244658 3.087 1.739 10.034 0.2439 0.3434 0.4565 27717TIP3 OH244659 9.098 3.592 9.173 0.2483 0.2807 -0.1317 27717TIP3 H144660 9.138 3.540 9.243 2.2014 0.6681 -0.8892 27717TIP3 H244661 9.016 3.547 9.153 -1.1839 1.0009 3.4018 27718TIP3 OH244662 10.716 5.258 3.253 -0.9267 0.9359 0.3694 27718TIP3 H144663 10.658 5.234 3.181 -0.7741 1.4100 0.0860 27718TIP3 H244664 10.714 5.182 3.312 1.0033 -0.6184 -1.4166 27719TIP3 OH244665 11.829 4.724 1.381 -0.4142 0.3008 0.8154 27719TIP3 H144666 11.744 4.752 1.415 -0.7215 -1.1027 1.2816 27719TIP3 H244667 11.844 4.779 1.304 -1.7521 0.5477 0.7139 27720TIP3 OH244668 7.727 6.671 5.374 0.5182 -0.5457 0.0221 27720TIP3 H144669 7.699 6.716 5.454 -0.0855 -0.6756 -0.1125 27720TIP3 H244670 7.655 6.613 5.352 0.2899 0.1171 -1.1021 27721TIP3 OH244671 7.979 3.903 1.143 0.2400 -0.4602 -0.8703 27721TIP3 H144672 7.903 3.844 1.144 -0.9419 1.0175 -0.6491 27721TIP3 H244673 7.961 3.968 1.210 1.5947 0.0837 -0.9965 27722TIP3 OH244674 0.804 6.888 0.503 -0.2439 -0.8339 0.2167 27722TIP3 H144675 0.872 6.822 0.514 2.1862 1.5897 1.0643 27722TIP3 H244676 0.844 6.953 0.444 -2.7543 -0.3862 -1.1037 27723TIP3 OH244677 0.724 3.611 0.748 -0.1658 0.1374 0.4671 27723TIP3 H144678 0.655 3.630 0.684 0.6625 -0.5894 -0.6764 27723TIP3 H244679 0.679 3.562 0.817 -0.7753 -0.4922 -0.3534 27724TIP3 OH244680 0.985 2.816 0.845 0.0790 -0.2410 -0.3068 27724TIP3 H144681 0.922 2.771 0.900 -0.6419 0.9204 -0.1422 27724TIP3 H244682 0.945 2.817 0.758 0.3442 -0.3983 -0.4336 27725TIP3 OH244683 1.861 11.336 8.159 0.5047 0.4889 -0.3398 27725TIP3 H144684 1.841 11.305 8.248 -0.8035 0.2176 -0.7005 27725TIP3 H244685 1.950 11.306 8.143 0.0662 -1.2512 0.1505 27726TIP3 OH244686 8.187 2.401 0.561 -0.6947 -0.4869 0.1450 27726TIP3 H144687 8.191 2.437 0.650 -1.5931 1.7171 -0.6446 27726TIP3 H244688 8.278 2.405 0.530 -0.3855 -1.2136 0.9099 27727TIP3 OH244689 6.662 2.885 1.323 -0.0362 0.1028 0.1657 27727TIP3 H144690 6.643 2.863 1.415 -0.8586 0.3422 0.0661 27727TIP3 H244691 6.672 2.980 1.323 1.1384 -0.0170 0.1996 27728TIP3 OH244692 2.730 7.926 1.862 0.0878 -0.1706 0.9020 27728TIP3 H144693 2.740 7.946 1.955 1.2225 0.5591 0.6356 27728TIP3 H244694 2.772 7.999 1.817 -1.1768 -0.0768 -0.2146 27729TIP3 OH244695 11.326 5.552 10.817 -0.0204 -0.0819 -0.9179 27729TIP3 H144696 11.411 5.551 10.861 -0.7565 -1.1239 0.5558 27729TIP3 H244697 11.301 5.460 10.810 -0.3439 0.1078 -2.7831 27730TIP3 OH244698 11.277 4.097 0.354 0.0243 0.5466 -0.1957 27730TIP3 H144699 11.212 4.027 0.367 -0.3998 0.5728 -1.9507 27730TIP3 H244700 11.230 4.163 0.302 1.0103 1.2591 -0.1945 27731TIP3 OH244701 3.649 6.716 4.028 -0.3453 -0.0411 -0.8216 27731TIP3 H144702 3.564 6.759 4.034 1.0229 2.6205 1.4929 27731TIP3 H244703 3.696 6.765 3.960 -0.0922 -0.4592 -0.9523 27732TIP3 OH244704 7.817 4.451 9.537 0.3007 -0.1325 0.4680 27732TIP3 H144705 7.733 4.407 9.527 0.1544 0.2548 -0.0567 27732TIP3 H244706 7.803 4.516 9.606 0.7359 -1.4091 1.8231 27733TIP3 OH244707 1.472 8.447 1.970 -0.4156 0.2943 0.1223 27733TIP3 H144708 1.559 8.427 2.004 0.9255 1.5956 -2.2707 27733TIP3 H244709 1.471 8.542 1.963 -1.6289 0.2230 -0.8748 27734TIP3 OH244710 11.683 12.033 3.242 0.0437 -0.0196 -0.8071 27734TIP3 H144711 11.705 12.121 3.271 2.7359 -0.8083 -0.1729 27734TIP3 H244712 11.587 12.032 3.239 -0.1390 3.6641 -3.2810 27735TIP3 OH244713 6.839 2.550 9.683 -0.3756 -0.3144 0.2098 27735TIP3 H144714 6.814 2.556 9.591 0.1772 3.2166 0.1857 27735TIP3 H244715 6.935 2.559 9.683 -0.4859 1.1496 1.1660 27736TIP3 OH244716 6.406 1.129 2.120 -0.4458 -0.3022 -0.2383 27736TIP3 H144717 6.406 1.085 2.205 -2.4188 0.2586 0.0999 27736TIP3 H244718 6.462 1.206 2.133 -0.1682 -0.5910 0.3340 27737TIP3 OH244719 8.846 4.636 9.063 0.5965 -0.1643 -0.1325 27737TIP3 H144720 8.933 4.603 9.089 0.5405 -0.3595 -0.1853 27737TIP3 H244721 8.865 4.714 9.010 0.6715 1.0720 1.6426 27738TIP3 OH244722 4.581 6.925 10.352 0.5258 0.1959 -0.3950 27738TIP3 H144723 4.652 6.957 10.408 -0.0107 -0.3385 0.6124 27738TIP3 H244724 4.518 6.998 10.349 -1.1068 -0.9075 2.5940 27739TIP3 OH244725 3.207 0.343 9.312 0.2447 -0.3184 0.3714 27739TIP3 H144726 3.132 0.285 9.297 0.0563 0.3942 -1.7416 27739TIP3 H244727 3.244 0.313 9.395 -1.6422 -1.4776 0.8640 27740TIP3 OH244728 5.196 4.085 11.027 0.4863 -0.6281 0.4956 27740TIP3 H144729 5.137 4.027 0.007 0.7804 -1.5417 -0.2195 27740TIP3 H244730 5.206 4.044 10.941 -0.1790 1.0492 -0.4458 27741TIP3 OH244731 9.073 7.157 10.990 0.6704 -0.2378 0.6538 27741TIP3 H144732 9.107 7.068 10.979 0.8983 -0.3289 1.9529 27741TIP3 H244733 9.002 7.148 11.052 -0.1876 0.3138 -0.2153 27742TIP3 OH244734 4.360 6.498 10.122 -0.2319 0.1209 -0.3034 27742TIP3 H144735 4.336 6.558 10.192 -1.2328 0.3723 -0.8361 27742TIP3 H244736 4.340 6.411 10.158 1.0004 0.1015 0.3802 27743TIP3 OH244737 3.578 4.777 10.955 -0.4746 0.6331 0.0814 27743TIP3 H144738 3.649 4.712 10.956 -0.6090 0.4584 -0.9370 27743TIP3 H244739 3.616 4.854 10.914 0.0723 1.7013 2.4344 27744TIP3 OH244740 11.525 10.168 10.771 0.3794 0.1893 0.7734 27744TIP3 H144741 11.525 10.080 10.808 -0.3484 -0.3107 -0.3972 27744TIP3 H244742 11.602 10.210 10.810 -0.2271 -0.3627 2.6936 27745TIP3 OH244743 6.974 6.133 8.721 0.0633 0.1710 0.2953 27745TIP3 H144744 7.031 6.056 8.719 1.3652 1.1110 -1.5054 27745TIP3 H244745 7.032 6.206 8.700 -1.3504 1.5257 0.9183 27746TIP3 OH244746 0.093 10.366 7.971 0.3039 -0.4257 0.5285 27746TIP3 H144747 0.152 10.442 7.973 -1.0461 0.7051 -0.5840 27746TIP3 H244748 0.152 10.291 7.979 1.6865 0.7040 1.6888 27747TIP3 OH244749 5.320 1.722 1.628 0.5584 -0.3546 -0.2416 27747TIP3 H144750 5.276 1.736 1.544 -1.8983 -1.7988 0.7019 27747TIP3 H244751 5.263 1.764 1.692 1.3858 -0.9281 0.8988 27748TIP3 OH244752 1.934 0.285 7.438 -0.1064 0.1403 0.6377 27748TIP3 H144753 1.976 0.293 7.524 -1.6859 0.1461 1.4520 27748TIP3 H244754 1.919 0.191 7.427 0.0494 0.1436 0.3904 27749TIP3 OH244755 6.121 3.742 9.755 0.3377 0.1051 0.5418 27749TIP3 H144756 6.130 3.802 9.682 0.1354 -0.0872 0.3558 27749TIP3 H244757 6.119 3.798 9.832 -1.2516 0.4631 0.2844 27750TIP3 OH244758 7.251 6.518 0.349 0.7712 0.6707 -0.6645 27750TIP3 H144759 7.161 6.550 0.349 0.5510 0.1090 0.6612 27750TIP3 H244760 7.250 6.444 0.289 0.0749 0.0009 0.1390 27751TIP3 OH244761 12.113 6.695 8.197 0.0245 0.2703 0.0135 27751TIP3 H144762 12.115 6.790 8.191 0.2885 0.4896 2.5986 27751TIP3 H244763 12.059 6.676 8.273 -1.0119 -1.7333 -1.1315 27752TIP3 OH244764 10.487 1.933 1.104 0.3880 0.3252 -0.8534 27752TIP3 H144765 10.394 1.955 1.109 0.3079 -0.1626 0.1343 27752TIP3 H244766 10.532 2.017 1.096 0.0626 0.9414 2.3026 27753TIP3 OH244767 4.417 1.645 0.564 0.1643 0.1121 -0.0154 27753TIP3 H144768 4.380 1.643 0.476 -0.0317 -1.3440 0.0843 27753TIP3 H244769 4.432 1.738 0.581 -1.3802 0.5637 -0.9240 27754TIP3 OH244770 1.015 4.480 10.430 0.1892 -0.0898 0.4969 27754TIP3 H144771 1.028 4.520 10.344 0.2242 0.3909 0.7192 27754TIP3 H244772 1.078 4.408 10.433 0.3376 0.0273 0.2047 27755TIP3 OH244773 0.335 4.274 9.988 -0.4348 -0.2157 0.0777 27755TIP3 H144774 0.358 4.290 10.079 0.6506 2.0392 -0.5239 27755TIP3 H244775 0.413 4.298 9.939 -1.4316 -0.1488 -1.5402 27756TIP3 OH244776 4.266 8.894 9.317 -0.9988 -0.9981 0.1864 27756TIP3 H144777 4.334 8.954 9.288 -2.2265 0.3313 -0.0638 27756TIP3 H244778 4.314 8.821 9.357 0.5357 0.7149 1.6433 27757TIP3 OH244779 3.122 7.398 10.700 0.5868 -0.0822 -0.0274 27757TIP3 H144780 3.082 7.380 10.786 -0.9344 -0.3755 -0.7720 27757TIP3 H244781 3.214 7.374 10.712 0.6125 0.6659 1.7603 27758TIP3 OH244782 5.888 11.512 3.613 0.4486 0.1124 0.1029 27758TIP3 H144783 5.846 11.453 3.675 0.3706 -0.5275 -0.5532 27758TIP3 H244784 5.980 11.485 3.612 0.5601 0.4615 0.3165 27759TIP3 OH244785 5.266 5.481 9.758 -0.1747 0.0577 -0.6040 27759TIP3 H144786 5.285 5.575 9.749 1.2373 -0.0251 1.0131 27759TIP3 H244787 5.176 5.478 9.790 0.5022 1.0317 1.5991 27760TIP3 OH244788 4.203 7.022 3.284 -0.3888 -0.3014 -0.1902 27760TIP3 H144789 4.290 6.991 3.308 -0.1150 -0.5300 -1.4204 27760TIP3 H244790 4.145 6.947 3.301 0.0135 -0.9468 -1.5063 27761TIP3 OH244791 5.334 2.911 0.440 -0.3754 -0.3451 -0.0084 27761TIP3 H144792 5.319 2.849 0.369 -0.2798 -0.0244 -0.3116 27761TIP3 H244793 5.382 2.861 0.506 0.0786 -0.4803 -0.4322 27762TIP3 OH244794 2.330 1.728 1.563 -0.0081 -1.0590 0.0808 27762TIP3 H144795 2.358 1.787 1.633 -0.8890 0.2742 -0.6413 27762TIP3 H244796 2.242 1.758 1.540 0.3156 -1.3325 -1.7033 27763TIP3 OH244797 12.015 6.047 2.826 0.1272 0.7813 -0.3106 27763TIP3 H144798 12.079 6.059 2.897 -0.0868 -2.4994 0.6286 27763TIP3 H244799 11.931 6.073 2.864 0.1631 -0.0070 0.3327 27764TIP3 OH244800 1.477 9.554 9.236 0.0587 0.2659 -0.1525 27764TIP3 H144801 1.440 9.530 9.152 -0.0333 0.0912 -0.0630 27764TIP3 H244802 1.551 9.610 9.215 -0.5631 1.0409 -0.3134 27765TIP3 OH244803 10.621 11.502 10.668 0.1563 -0.2707 0.1781 27765TIP3 H144804 10.611 11.513 10.574 0.6137 -1.3555 -0.0163 27765TIP3 H244805 10.609 11.408 10.683 -3.2185 0.2562 1.6381 27766TIP3 OH244806 9.475 6.955 2.976 0.8273 -0.1382 -0.1698 27766TIP3 H144807 9.512 6.906 3.049 1.3544 0.6691 0.1108 27766TIP3 H244808 9.421 7.023 3.016 -0.4956 -0.9103 -0.5679 27767TIP3 OH244809 5.476 2.821 0.650 -0.1138 1.1386 -0.2529 27767TIP3 H144810 5.462 2.906 0.691 1.2399 1.2700 -0.0049 27767TIP3 H244811 5.571 2.807 0.656 -0.4660 -1.2399 1.4499 27768TIP3 OH244812 5.518 11.925 3.617 -0.0402 0.7509 -0.3329 27768TIP3 H144813 5.578 11.905 3.544 -1.4051 -0.3566 -1.2023 27768TIP3 H244814 5.467 11.845 3.628 0.1548 0.8721 1.9182 27769TIP3 OH244815 6.570 9.167 3.012 -0.1073 -0.0033 0.6738 27769TIP3 H144816 6.493 9.117 3.039 -0.9714 0.1443 -1.3516 27769TIP3 H244817 6.644 9.111 3.034 -0.9025 -0.9733 0.9349 27770TIP3 OH244818 1.219 1.563 0.589 0.5883 0.0096 0.3299 27770TIP3 H144819 1.282 1.606 0.646 -0.4566 0.6679 1.0253 27770TIP3 H244820 1.262 1.559 0.503 0.7186 2.4804 0.2127 27771TIP3 OH244821 0.223 0.563 8.289 -0.3461 -0.5089 0.2936 27771TIP3 H144822 0.275 0.545 8.210 1.1787 0.7231 0.9718 27771TIP3 H244823 0.261 0.507 8.356 1.5611 1.8500 1.3123 27772TIP3 OH244824 6.013 11.608 10.903 -0.1552 -0.1476 -0.2359 27772TIP3 H144825 6.021 11.555 10.824 1.1066 0.1099 -0.3149 27772TIP3 H244826 5.993 11.546 10.973 -0.9032 -0.4232 -0.6837 27773TIP3 OH244827 3.953 4.919 10.263 0.4249 0.2945 -0.1880 27773TIP3 H144828 3.942 4.851 10.196 -2.4429 0.5468 -0.0844 27773TIP3 H244829 3.882 4.981 10.246 0.6468 1.2431 2.0537 27774TIP3 OH244830 11.723 5.544 2.503 0.3102 0.4711 -0.4264 27774TIP3 H144831 11.773 5.610 2.552 0.0886 0.8000 -0.6350 27774TIP3 H244832 11.717 5.580 2.414 -0.8519 0.7513 -0.2516 27775TIP3 OH244833 0.167 12.117 8.578 0.0394 0.2655 -0.2906 27775TIP3 H144834 0.225 12.087 8.508 -0.3278 -1.1889 0.0010 27775TIP3 H244835 0.100 12.050 8.585 -0.2759 0.6773 1.0602 27776TIP3 OH244836 11.122 9.602 10.520 0.2198 -0.2819 -0.0623 27776TIP3 H144837 11.173 9.533 10.562 1.2527 -0.9537 -2.2385 27776TIP3 H244838 11.188 9.662 10.484 -0.6322 0.9570 0.3911 27777TIP3 OH244839 11.405 4.245 8.332 0.2127 -0.3645 0.4037 27777TIP3 H144840 11.408 4.289 8.417 1.9954 1.6966 -0.6161 27777TIP3 H244841 11.469 4.174 8.340 0.3070 -0.2371 0.8219 27778TIP3 OH244842 8.814 1.802 0.499 0.6531 -0.2798 -0.1029 27778TIP3 H144843 8.880 1.797 0.431 0.9702 0.8226 0.1047 27778TIP3 H244844 8.730 1.795 0.453 0.8878 -2.4252 -0.2937 27779TIP3 OH244845 3.154 8.538 0.483 -0.2452 0.0448 -0.0440 27779TIP3 H144846 3.135 8.447 0.506 1.2476 -0.7138 -1.6310 27779TIP3 H244847 3.186 8.577 0.565 -0.7816 -0.8720 0.6206 27780TIP3 OH244848 5.028 5.879 9.156 -0.1112 0.5571 0.1903 27780TIP3 H144849 5.122 5.897 9.160 0.0081 0.7998 -2.2700 27780TIP3 H244850 5.023 5.789 9.124 -0.7475 0.0700 1.5955 27781TIP3 OH244851 0.922 2.886 3.128 -0.0370 0.1439 -0.0994 27781TIP3 H144852 0.857 2.840 3.074 0.6882 -0.6866 -0.2928 27781TIP3 H244853 0.872 2.915 3.204 -0.8300 0.3276 -0.6693 27782TIP3 OH244854 5.230 11.410 10.828 -0.2932 0.1107 0.2824 27782TIP3 H144855 5.198 11.471 10.761 2.4012 0.2814 -0.9737 27782TIP3 H244856 5.265 11.337 10.778 -0.0635 -0.7160 1.6201 27783TIP3 OH244857 1.399 2.977 0.366 0.4914 0.0599 -0.3882 27783TIP3 H144858 1.465 3.021 0.421 0.0356 0.5258 -0.2019 27783TIP3 H244859 1.398 3.028 0.285 0.7110 -0.2471 -0.5854 27784TIP3 OH244860 4.540 2.837 8.473 0.2582 -1.0339 0.5672 27784TIP3 H144861 4.618 2.876 8.434 -0.6289 -0.9521 -1.2592 27784TIP3 H244862 4.545 2.744 8.450 -1.2076 -0.6653 -1.5353 27785TIP3 OH244863 1.529 3.890 2.147 -0.4605 -0.1683 -0.2449 27785TIP3 H144864 1.446 3.928 2.177 0.2784 0.8683 0.5486 27785TIP3 H244865 1.567 3.852 2.225 0.0807 -0.1424 -0.4951 27786TIP3 OH244866 9.863 0.690 8.075 -0.3299 -0.1037 0.3567 27786TIP3 H144867 9.801 0.626 8.041 1.4367 -1.5226 -0.3875 27786TIP3 H244868 9.879 0.661 8.165 0.0610 -0.4106 0.1931 27787TIP3 OH244869 5.695 9.659 7.880 0.0347 0.1214 -0.2195 27787TIP3 H144870 5.641 9.587 7.913 1.0073 -1.2136 -1.3712 27787TIP3 H244871 5.647 9.692 7.804 0.0144 0.0932 -0.2189 27788TIP3 OH244872 11.770 1.453 7.275 -0.2043 -0.6341 -0.1642 27788TIP3 H144873 11.859 1.457 7.242 -0.2860 -1.0670 -0.4550 27788TIP3 H244874 11.771 1.380 7.337 -0.0823 0.0858 0.7016 27789TIP3 OH244875 1.098 1.266 10.510 0.6112 0.0248 0.3611 27789TIP3 H144876 1.076 1.309 10.427 0.2231 0.1374 0.5200 27789TIP3 H244877 1.185 1.228 10.495 1.0992 1.1252 0.3265 27790TIP3 OH244878 2.131 9.304 1.660 -0.4113 0.9492 -0.0876 27790TIP3 H144879 2.178 9.368 1.713 2.9143 -0.3812 -1.1768 27790TIP3 H244880 2.189 9.228 1.657 -1.4388 0.1326 -3.7506 27791TIP3 OH244881 5.517 10.030 8.911 0.3618 -0.4609 -0.1841 27791TIP3 H144882 5.477 10.115 8.894 -0.4595 -0.9624 -0.8254 27791TIP3 H244883 5.469 9.996 8.986 2.2320 0.6097 1.5920 27792TIP3 OH244884 2.693 6.727 3.630 -0.0429 0.2562 0.6333 27792TIP3 H144885 2.709 6.815 3.665 -0.6801 0.3822 0.6237 27792TIP3 H244886 2.778 6.684 3.632 -0.0743 0.2250 2.4193 27793TIP3 OH244887 4.028 5.624 0.783 -0.5341 -0.2793 0.4695 27793TIP3 H144888 3.953 5.576 0.746 -0.7288 -0.8847 1.6116 27793TIP3 H244889 4.088 5.556 0.812 0.0208 0.2020 0.4650 27794TIP3 OH244890 12.067 1.582 8.674 -0.3078 0.7281 0.0666 27794TIP3 H144891 12.103 1.669 8.656 1.9568 -0.7741 -4.0485 27794TIP3 H244892 11.985 1.580 8.624 0.0660 0.2846 -0.5456 27795TIP3 OH244893 3.733 3.591 2.757 -0.3758 0.1101 -0.4083 27795TIP3 H144894 3.751 3.673 2.802 0.4593 -1.2054 1.8516 27795TIP3 H244895 3.638 3.583 2.757 -0.4411 0.8808 -0.3030 27796TIP3 OH244896 1.170 7.660 3.032 -0.5932 0.0351 0.2313 27796TIP3 H144897 1.169 7.581 3.086 -1.1377 -0.8132 -0.9647 27796TIP3 H244898 1.244 7.646 2.972 0.0151 0.9695 0.7346 27797TIP3 OH244899 0.836 8.535 0.382 -0.1642 0.2599 -0.0757 27797TIP3 H144900 0.813 8.453 0.338 2.7523 -0.3657 -0.5842 27797TIP3 H244901 0.859 8.509 0.471 -0.0605 0.6682 0.0198 27798TIP3 OH244902 11.476 10.937 10.899 0.0118 -0.0343 0.1323 27798TIP3 H144903 11.405 10.934 10.962 2.7725 2.0095 3.7119 27798TIP3 H244904 11.496 10.846 10.880 -1.6725 -0.6752 1.2379 27799TIP3 OH244905 6.877 9.238 9.703 0.0698 0.0928 -0.4636 27799TIP3 H144906 6.822 9.160 9.701 0.7260 -0.4428 0.9436 27799TIP3 H244907 6.848 9.290 9.629 -0.5868 -1.3554 -1.2616 27800TIP3 OH244908 1.344 8.691 2.601 0.4345 0.3981 -0.3862 27800TIP3 H144909 1.288 8.731 2.535 1.6141 -0.3152 -1.8942 27800TIP3 H244910 1.432 8.723 2.581 0.8542 0.0451 0.7667 27801TIP3 OH244911 3.281 6.417 10.433 -0.1147 -1.6150 0.0686 27801TIP3 H144912 3.308 6.468 10.358 -0.8646 -0.7808 0.3498 27801TIP3 H244913 3.291 6.326 10.405 1.0398 -1.3316 -0.5030 27802TIP3 OH244914 2.400 1.043 7.420 0.5087 -0.3493 -0.3191 27802TIP3 H144915 2.463 0.992 7.370 1.0812 0.4875 -0.4687 27802TIP3 H244916 2.378 1.117 7.364 -0.7535 -0.7199 -0.3408 27803TIP3 OH244917 9.585 4.165 3.321 0.1465 -0.5884 -0.0335 27803TIP3 H144918 9.550 4.126 3.401 1.0701 -1.1296 0.1237 27803TIP3 H244919 9.566 4.100 3.253 -0.8599 -0.0210 -0.3252 27804TIP3 OH244920 8.479 7.173 10.305 0.7089 -0.3715 -0.0752 27804TIP3 H144921 8.509 7.244 10.247 2.2036 -1.0207 -0.1544 27804TIP3 H244922 8.540 7.101 10.288 -1.5951 -2.2060 -1.0109 27805TIP3 OH244923 4.245 5.838 6.188 -0.2726 0.6422 -0.2562 27805TIP3 H144924 4.206 5.901 6.127 0.3314 0.1375 -1.1841 27805TIP3 H244925 4.337 5.833 6.162 -0.1609 -0.0911 0.2581 27806TIP3 OH244926 9.742 10.132 10.258 0.3631 -0.5354 -0.1576 27806TIP3 H144927 9.740 10.139 10.163 -0.8605 -0.3266 -0.1323 27806TIP3 H244928 9.726 10.039 10.276 -1.1901 -0.2899 -0.1392 27807TIP3 OH244929 4.882 5.086 0.313 0.9872 -0.6321 -0.1334 27807TIP3 H144930 4.792 5.079 0.282 0.9293 -0.6638 0.0408 27807TIP3 H244931 4.925 5.142 0.249 0.8135 -0.5203 -0.1526 27808TIP3 OH244932 9.681 6.143 2.322 0.0724 0.1771 0.6635 27808TIP3 H144933 9.751 6.139 2.387 0.9763 -0.5771 -0.3272 27808TIP3 H244934 9.696 6.224 2.275 0.8781 -0.4380 -0.1737 27809TIP3 OH244935 3.340 0.126 1.809 0.7580 -0.0572 0.1241 27809TIP3 H144936 3.313 0.168 1.727 1.1466 0.9158 0.4666 27809TIP3 H244937 3.259 0.094 1.848 0.3934 0.6949 0.0074 27810TIP3 OH244938 6.777 3.238 8.887 -0.7124 -0.7515 -0.1436 27810TIP3 H144939 6.702 3.203 8.937 0.3193 -1.3716 1.0264 27810TIP3 H244940 6.749 3.233 8.796 -1.6320 -2.1408 0.1837 27811TIP3 OH244941 7.940 9.702 8.035 -0.5101 0.1216 0.2196 27811TIP3 H144942 7.878 9.730 7.967 -0.4840 0.6677 0.4171 27811TIP3 H244943 7.887 9.651 8.096 -1.1770 2.0294 1.3322 27812TIP3 OH244944 1.310 5.428 1.825 -0.2975 0.2762 -0.3391 27812TIP3 H144945 1.388 5.441 1.771 0.6044 1.1499 1.1427 27812TIP3 H244946 1.306 5.333 1.840 1.1067 0.3314 0.4718 27813TIP3 OH244947 11.634 9.363 9.921 -0.7379 -0.7157 0.2844 27813TIP3 H144948 11.577 9.403 9.986 -0.6993 0.2203 -0.2347 27813TIP3 H244949 11.648 9.273 9.952 1.7683 0.5048 3.2427 27814TIP3 OH244950 10.656 11.846 0.099 -0.2455 0.3642 0.2155 27814TIP3 H144951 10.602 11.775 0.132 0.0208 0.0349 -0.0418 27814TIP3 H244952 10.725 11.857 0.165 0.2188 -0.2143 -0.1690 27815TIP3 OH244953 9.005 2.859 2.284 -0.0575 -0.0144 1.1166 27815TIP3 H144954 9.090 2.831 2.250 1.5783 1.7718 3.3950 27815TIP3 H244955 8.977 2.786 2.339 -0.0351 -0.6313 0.3297 27816TIP3 OH244956 5.921 7.976 10.092 0.6137 -0.1598 -0.2972 27816TIP3 H144957 5.923 8.069 10.117 -0.1826 0.0873 -1.0686 27816TIP3 H244958 5.950 7.976 10.000 0.6845 -0.6791 -0.2749 27817TIP3 OH244959 10.451 10.520 1.070 0.1571 -0.0293 0.0581 27817TIP3 H144960 10.489 10.592 1.119 -1.0187 0.5452 0.1631 27817TIP3 H244961 10.363 10.550 1.048 0.2810 -0.6967 -1.4881 27818TIP3 OH244962 5.290 0.258 9.515 0.1332 0.0845 -0.3485 27818TIP3 H144963 5.250 0.224 9.435 -0.1446 -0.3460 -0.0278 27818TIP3 H244964 5.340 0.184 9.550 1.3156 0.6392 -0.8058 27819TIP3 OH244965 5.442 5.037 1.176 -0.0892 -0.0001 0.0141 27819TIP3 H144966 5.499 5.113 1.164 0.9971 -0.7890 0.0508 27819TIP3 H244967 5.475 4.994 1.255 -1.4547 0.1319 0.6997 27820TIP3 OH244968 10.581 1.336 1.659 -0.3950 0.4504 -0.6687 27820TIP3 H144969 10.488 1.344 1.636 -0.4314 -1.1747 -1.2593 27820TIP3 H244970 10.606 1.250 1.624 1.6264 1.3410 -1.5287 27821TIP3 OH244971 11.234 8.931 8.845 -0.5153 -0.0801 0.4413 27821TIP3 H144972 11.199 8.965 8.763 1.7862 -1.3382 -1.1681 27821TIP3 H244973 11.202 8.841 8.849 1.3133 -0.7956 -0.3520 27822TIP3 OH244974 7.095 12.054 3.636 -0.1542 0.0945 -0.3190 27822TIP3 H144975 7.154 12.044 3.710 -0.4556 0.3952 -0.0326 27822TIP3 H244976 7.082 12.149 3.628 0.6614 0.1373 -1.3849 27823TIP3 OH244977 0.925 0.604 9.132 0.3342 -0.1270 -0.1415 27823TIP3 H144978 0.867 0.620 9.058 0.8260 -0.3391 -0.5789 27823TIP3 H244979 0.947 0.691 9.165 -0.0275 -0.0390 -0.1355 27824TIP3 OH244980 4.799 6.078 1.662 0.1050 -0.4002 0.0096 27824TIP3 H144981 4.805 5.983 1.669 -2.4790 -0.5695 1.8010 27824TIP3 H244982 4.885 6.107 1.633 0.6597 -3.3345 -1.5995 27825TIP3 OH244983 3.287 2.468 0.379 0.1543 0.2484 0.1490 27825TIP3 H144984 3.311 2.558 0.358 2.1611 0.0215 1.1866 27825TIP3 H244985 3.216 2.475 0.442 1.1021 1.1831 1.1541 27826TIP3 OH244986 9.784 11.740 8.348 -0.2590 0.2873 -0.0562 27826TIP3 H144987 9.814 11.755 8.438 -0.0440 -0.2684 -0.0317 27826TIP3 H244988 9.742 11.822 8.323 -0.2278 0.4838 0.5169 27827TIP3 OH244989 0.412 6.360 9.803 -0.3724 -0.2941 -0.8296 27827TIP3 H144990 0.443 6.276 9.837 0.6462 0.0825 -0.7930 27827TIP3 H244991 0.479 6.386 9.740 -0.8457 0.3458 -1.0750 27828TIP3 OH244992 3.464 7.136 3.335 -0.4497 0.5279 0.4233 27828TIP3 H144993 3.550 7.095 3.324 -1.1726 -0.4736 -2.2280 27828TIP3 H244994 3.436 7.158 3.246 -3.2349 0.2174 1.1235 27829TIP3 OH244995 5.490 1.373 10.362 -0.7679 0.0740 0.7528 27829TIP3 H144996 5.424 1.388 10.294 1.6985 -0.2290 -1.8669 27829TIP3 H244997 5.502 1.459 10.403 -1.1802 0.6260 -0.2534 27830TIP3 OH244998 1.298 4.699 8.637 -0.0411 -0.9005 0.0116 27830TIP3 H144999 1.330 4.684 8.548 -1.6527 -0.1394 -0.7295 27830TIP3 H245000 1.359 4.764 8.673 0.8199 -1.4637 -0.4027 27831TIP3 OH245001 9.478 10.535 8.422 -0.3074 -0.0712 0.8551 27831TIP3 H145002 9.468 10.446 8.456 0.7382 -0.5060 0.1131 27831TIP3 H245003 9.565 10.563 8.453 0.1352 -0.0151 -0.3695 27832TIP3 OH245004 9.611 11.477 1.547 -0.3667 0.2664 -0.3815 27832TIP3 H145005 9.585 11.421 1.620 3.5425 0.7932 1.7131 27832TIP3 H245006 9.601 11.421 1.470 -0.1797 -2.0739 1.1754 27833TIP3 OH245007 0.082 5.559 2.863 0.4402 0.2685 0.2694 27833TIP3 H145008 0.074 5.530 2.953 -1.8332 0.2494 0.1148 27833TIP3 H245009 0.116 5.648 2.869 2.1035 -0.3813 1.0119 27834TIP3 OH245010 3.404 0.614 10.995 0.3214 0.2883 0.0134 27834TIP3 H145011 3.427 0.702 10.966 0.3586 0.9445 1.8900 27834TIP3 H245012 3.445 0.605 0.013 -0.2359 -1.3193 0.1578 27835TIP3 OH245013 10.041 4.893 2.410 0.6869 0.0822 0.0848 27835TIP3 H145014 9.964 4.849 2.446 0.3846 1.0978 0.7392 27835TIP3 H245015 10.062 4.845 2.330 0.9095 -1.7677 1.2097 27836TIP3 OH245016 8.188 4.726 2.013 0.6854 0.0532 -0.1497 27836TIP3 H145017 8.255 4.736 2.081 2.1402 -0.7422 -1.4206 27836TIP3 H245018 8.120 4.673 2.054 0.8699 0.7627 1.1229 27837TIP3 OH245019 6.293 6.540 0.566 -0.0631 0.5288 -0.3473 27837TIP3 H145020 6.222 6.600 0.587 -0.7043 0.1229 -1.2637 27837TIP3 H245021 6.252 6.453 0.568 0.7077 0.1669 0.3611 27838TIP3 OH245022 8.914 2.182 10.200 0.0163 0.6942 0.6892 27838TIP3 H145023 8.968 2.116 10.156 0.7776 1.7299 0.0199 27838TIP3 H245024 8.959 2.199 10.283 -0.5709 -0.1305 1.1884 27839TIP3 OH245025 3.189 3.731 0.666 -0.1093 -0.4822 0.3107 27839TIP3 H145026 3.201 3.677 0.588 -0.6125 -1.1365 0.6664 27839TIP3 H245027 3.270 3.780 0.675 0.9757 -2.2441 0.7597 27840TIP3 OH245028 7.235 11.019 8.825 -0.0941 -0.4260 0.7501 27840TIP3 H145029 7.199 11.101 8.858 -1.0846 -0.2767 -0.6177 27840TIP3 H245030 7.227 10.957 8.898 -1.3697 0.1185 1.0896 27841TIP3 OH245031 6.956 2.055 0.830 0.6048 -0.3315 -0.2256 27841TIP3 H145032 6.911 2.070 0.747 1.8467 -0.0857 -0.8693 27841TIP3 H245033 7.039 2.102 0.822 1.9990 -2.5957 0.0274 27842TIP3 OH245034 1.459 1.420 3.422 0.5869 -0.0330 0.3005 27842TIP3 H145035 1.453 1.438 3.516 -0.2917 1.5439 -0.0108 27842TIP3 H245036 1.443 1.505 3.381 -0.1288 -0.8902 -1.2991 27843TIP3 OH245037 4.502 8.667 2.757 0.1080 -0.8371 -0.1644 27843TIP3 H145038 4.582 8.693 2.713 0.1412 0.1938 0.4713 27843TIP3 H245039 4.529 8.648 2.847 -0.4488 0.1719 0.2310 27844TIP3 OH245040 2.017 0.970 1.208 0.0102 -0.1598 0.3915 27844TIP3 H145041 2.044 0.914 1.135 0.3766 0.1265 0.3042 27844TIP3 H245042 2.099 0.999 1.248 -0.1898 -0.8715 1.3507 27845TIP3 OH245043 9.775 5.621 8.036 -0.3793 -0.7179 0.1505 27845TIP3 H145044 9.863 5.659 8.042 -1.4881 2.9064 -2.7464 27845TIP3 H245045 9.788 5.527 8.050 3.8822 -0.3201 0.1156 27846TIP3 OH245046 5.250 2.842 8.324 -0.2597 0.4994 0.2809 27846TIP3 H145047 5.342 2.869 8.330 -0.2294 0.3236 0.6209 27846TIP3 H245048 5.242 2.771 8.387 -0.5570 0.3061 0.0250 27847TIP3 OH245049 0.901 9.038 1.605 0.1372 0.2997 -0.3908 27847TIP3 H145050 0.854 9.114 1.572 -2.9526 -0.6264 1.4874 27847TIP3 H245051 0.937 8.997 1.526 -1.0608 1.8296 -1.8052 27848TIP3 OH245052 8.440 7.252 2.739 -0.0012 0.0081 0.5917 27848TIP3 H145053 8.414 7.160 2.743 -0.6907 0.2293 1.3636 27848TIP3 H245054 8.433 7.283 2.829 0.5581 0.7308 0.3960 27849TIP3 OH245055 7.523 10.923 7.230 0.6082 -0.6124 -0.6546 27849TIP3 H145056 7.594 10.973 7.271 1.0363 -2.9769 1.7966 27849TIP3 H245057 7.561 10.838 7.211 -1.6371 -2.2503 1.4740 27850TIP3 OH245058 8.333 2.236 8.526 0.2578 -0.3560 0.1205 27850TIP3 H145059 8.284 2.156 8.505 -0.3232 -0.0024 0.0911 27850TIP3 H245060 8.420 2.222 8.489 -0.2392 -0.4291 -1.0867 27851TIP3 OH245061 4.880 1.462 0.705 -0.7410 -0.5589 -0.4084 27851TIP3 H145062 4.893 1.472 0.611 -0.7345 1.1861 -0.2566 27851TIP3 H245063 4.958 1.415 0.735 1.7623 3.0021 -0.6480 27852TIP3 OH245064 5.439 0.629 10.541 0.2830 -0.0461 -0.2399 27852TIP3 H145065 5.402 0.663 10.460 -0.1353 -0.4944 -0.2390 27852TIP3 H245066 5.521 0.588 10.515 1.1736 1.6077 -0.1359 27853TIP3 OH245067 5.907 3.727 1.081 0.4485 -0.3660 0.3632 27853TIP3 H145068 5.996 3.713 1.049 1.2316 1.0481 1.7782 27853TIP3 H245069 5.912 3.809 1.129 -1.6408 -0.2625 0.4701 27854TIP3 OH245070 4.339 3.184 9.024 0.5712 -0.6085 -0.2164 27854TIP3 H145071 4.376 3.192 9.111 -0.4147 -0.6854 0.2263 27854TIP3 H245072 4.298 3.097 9.023 -1.5302 0.2980 0.1277 27855TIP3 OH245073 1.186 0.520 7.949 0.3770 0.1448 0.3384 27855TIP3 H145074 1.180 0.603 7.996 0.3753 0.3873 -0.0805 27855TIP3 H245075 1.260 0.531 7.889 0.6038 -0.2894 0.5320 27856TIP3 OH245076 1.736 1.598 0.239 0.5557 -0.2812 0.6195 27856TIP3 H145077 1.794 1.564 0.306 -2.0399 -2.9593 1.7283 27856TIP3 H245078 1.753 1.545 0.162 -0.2786 -1.0470 0.9356 27857TIP3 OH245079 5.118 10.654 0.165 -0.0264 0.3496 -0.2676 27857TIP3 H145080 5.213 10.644 0.169 -0.0625 0.4131 1.3845 27857TIP3 H245081 5.104 10.723 0.101 1.0266 0.2653 -0.6099 27858TIP3 OH245082 4.925 1.851 0.090 0.6802 -0.2250 -0.2008 27858TIP3 H145083 4.943 1.768 0.047 1.7420 0.0277 -0.2856 27858TIP3 H245084 4.834 1.845 0.119 0.7863 -1.4563 -0.0958 27859TIP3 OH245085 7.807 6.897 8.421 0.0661 0.3333 -0.2487 27859TIP3 H145086 7.721 6.887 8.462 0.5133 1.5314 1.0845 27859TIP3 H245087 7.869 6.876 8.491 0.8522 0.1323 -1.0016 27860TIP3 OH245088 5.128 7.296 7.847 -0.4667 -0.1837 0.3216 27860TIP3 H145089 5.081 7.272 7.927 0.6973 1.5081 1.6106 27860TIP3 H245090 5.116 7.391 7.841 -0.1086 -0.2223 -1.2489 27861TIP3 OH245091 11.510 1.546 7.683 -0.0174 -0.0915 0.1031 27861TIP3 H145092 11.507 1.482 7.612 0.5529 0.3033 -0.2866 27861TIP3 H245093 11.423 1.587 7.682 -0.1652 -0.4103 -0.0674 27862TIP3 OH245094 11.315 2.567 0.835 -0.3336 0.2132 0.0260 27862TIP3 H145095 11.306 2.474 0.814 1.9199 -0.0677 0.0596 27862TIP3 H245096 11.289 2.573 0.927 -0.6371 -0.3317 -0.0169 27863TIP3 OH245097 3.788 2.695 0.572 0.1580 0.1951 0.3135 27863TIP3 H145098 3.831 2.668 0.653 -0.1288 -0.0453 0.3850 27863TIP3 H245099 3.860 2.707 0.510 0.2630 -1.4211 0.0687 27864TIP3 OH245100 7.558 4.500 1.888 0.1353 -0.0434 -0.3344 27864TIP3 H145101 7.653 4.511 1.891 0.2437 -0.9548 1.8847 27864TIP3 H245102 7.541 4.446 1.811 1.5092 -0.6417 -0.2252 27865TIP3 OH245103 11.423 2.199 1.145 -0.0419 -0.0961 -0.0820 27865TIP3 H145104 11.474 2.254 1.085 0.8034 -0.2748 0.4550 27865TIP3 H245105 11.332 2.219 1.124 0.1734 2.7913 1.2400 27866TIP3 OH245106 2.045 2.971 1.150 -0.0264 -0.0681 0.3851 27866TIP3 H145107 2.110 3.003 1.212 0.6755 0.3385 -0.5346 27866TIP3 H245108 2.028 2.881 1.177 -1.2777 0.7188 2.4032 27867TIP3 OH245109 1.077 11.729 10.767 0.0523 -0.3464 0.4148 27867TIP3 H145110 1.111 11.794 10.705 -0.6049 -1.5259 -1.2735 27867TIP3 H245111 0.988 11.759 10.787 -0.1260 -0.5199 -0.0919 27868TIP3 OH245112 4.798 9.169 2.020 -0.3710 -0.1564 0.9477 27868TIP3 H145113 4.769 9.078 2.030 -1.5077 0.2858 1.9192 27868TIP3 H245114 4.727 9.212 1.971 0.2789 0.1553 0.2624 27869TIP3 OH245115 1.332 5.872 7.957 0.3223 0.2187 -0.4632 27869TIP3 H145116 1.341 5.878 7.862 1.1611 -2.9059 -0.6830 27869TIP3 H245117 1.238 5.870 7.972 0.1795 0.7200 -1.1997 27870TIP3 OH245118 11.182 10.125 10.421 0.2508 0.0133 -0.7274 27870TIP3 H145119 11.270 10.095 10.398 0.5466 -0.6203 1.0568 27870TIP3 H245120 11.197 10.199 10.480 -0.4023 -0.2000 -0.2905 27871TIP3 OH245121 5.243 0.937 10.092 -0.6936 0.0684 -0.6625 27871TIP3 H145122 5.277 1.016 10.051 0.2945 0.1545 0.2677 27871TIP3 H245123 5.171 0.967 10.148 -0.1189 0.3721 -0.0707 27872TIP3 OH245124 6.834 1.918 4.035 -0.5992 0.7514 -0.6232 27872TIP3 H145125 6.773 1.845 4.034 -0.2373 0.4500 -1.2565 27872TIP3 H245126 6.830 1.952 4.125 0.4793 -1.1139 0.1958 27873TIP3 OH245127 1.295 5.990 1.329 0.5245 0.1803 -0.0135 27873TIP3 H145128 1.256 5.913 1.370 -2.1517 1.0905 -0.6160 27873TIP3 H245129 1.310 6.051 1.401 -5.1995 2.2335 0.0114 27874TIP3 OH245130 4.335 1.841 0.836 0.1142 -0.3662 0.3740 27874TIP3 H145131 4.310 1.853 0.928 1.4437 0.9166 0.5954 27874TIP3 H245132 4.302 1.919 0.792 0.9913 -0.1557 0.0892 27875TIP3 OH245133 3.575 6.274 9.236 0.5219 0.1242 1.1301 27875TIP3 H145134 3.581 6.276 9.331 -0.2934 0.2272 1.1931 27875TIP3 H245135 3.482 6.255 9.219 0.7590 -0.3711 0.3600 27876TIP3 OH245136 1.988 8.989 9.638 -0.3812 -0.6729 -0.4250 27876TIP3 H145137 2.011 9.078 9.610 -1.9689 0.6985 2.2045 27876TIP3 H245138 1.893 8.988 9.642 -0.3484 -1.6517 1.8749 27877TIP3 OH245139 5.886 2.519 2.527 0.5689 0.2878 0.3165 27877TIP3 H145140 5.973 2.553 2.548 0.8563 -1.1437 1.6524 27877TIP3 H245141 5.831 2.545 2.601 0.0946 0.3709 -0.0593 27878TIP3 OH245142 6.679 5.397 1.000 -0.2523 -0.2950 -0.2991 27878TIP3 H145143 6.659 5.422 0.910 0.3144 1.7623 0.1016 27878TIP3 H245144 6.596 5.406 1.047 -0.4540 -0.9637 -0.5177 27879TIP3 OH245145 4.792 10.859 10.674 0.5354 -0.0167 0.3324 27879TIP3 H145146 4.863 10.803 10.706 1.0075 0.9737 1.0895 27879TIP3 H245147 4.788 10.841 10.580 0.3075 -1.6986 0.6261 27880TIP3 OH245148 12.150 6.680 2.303 -0.0406 0.2932 0.6249 27880TIP3 H145149 0.065 6.726 2.292 -0.6947 1.7382 1.3308 27880TIP3 H245150 0.006 6.589 2.319 1.3127 0.2534 -1.2799 27881TIP3 OH245151 11.534 11.008 1.992 -0.0813 0.0708 -0.2123 27881TIP3 H145152 11.443 11.021 1.967 -0.4579 0.2223 1.1583 27881TIP3 H245153 11.581 11.081 1.952 -1.0122 1.5563 1.2650 27882TIP3 OH245154 7.018 2.871 1.667 -0.2181 0.5821 -0.2589 27882TIP3 H145155 7.076 2.927 1.719 0.3833 0.3835 -0.7060 27882TIP3 H245156 6.940 2.925 1.651 0.2859 1.2364 -0.5474 27883TIP3 OH245157 4.683 6.746 0.009 0.6784 -0.2045 -0.2461 27883TIP3 H145158 4.631 6.691 0.068 0.1577 0.6177 0.0847 27883TIP3 H245159 4.750 6.784 0.066 -0.2473 1.1391 -0.0048 27884TIP3 OH245160 0.476 7.591 0.645 0.0093 -0.5630 -0.5771 27884TIP3 H145161 0.496 7.580 0.738 -0.5703 1.3495 -0.1738 27884TIP3 H245162 0.399 7.647 0.643 0.2347 -0.2417 -2.2140 27885TIP3 OH245163 8.979 11.991 0.116 -0.0744 -0.3214 -0.2407 27885TIP3 H145164 8.945 12.067 0.069 0.2148 0.8308 1.3211 27885TIP3 H245165 8.911 11.925 0.106 -0.3777 0.1543 -1.5617 27886TIP3 OH245166 6.489 5.579 8.365 -0.2182 -0.3501 -0.6360 27886TIP3 H145167 6.521 5.511 8.425 -0.1876 0.0868 -0.1497 27886TIP3 H245168 6.566 5.604 8.314 -0.1446 -0.4140 -0.5567 27887TIP3 OH245169 4.122 11.416 9.843 -0.3212 0.0788 0.4593 27887TIP3 H145170 4.101 11.435 9.752 -1.4783 0.3368 0.7677 27887TIP3 H245171 4.078 11.333 9.861 2.0248 -1.3414 0.0664 27888TIP3 OH245172 7.843 4.489 1.853 -0.7522 -0.1488 0.0454 27888TIP3 H145173 7.926 4.465 1.812 -0.8538 -3.7741 1.5834 27888TIP3 H245174 7.863 4.491 1.947 -2.5641 -2.4848 0.5745 27889TIP3 OH245175 5.304 5.976 0.367 -0.1072 -0.7237 0.3122 27889TIP3 H145176 5.302 6.030 0.288 -1.4822 -1.3476 -0.1096 27889TIP3 H245177 5.273 5.890 0.338 -1.7858 -0.6487 1.7233 27890TIP3 OH245178 9.053 11.865 9.422 -0.0416 0.2581 -0.2497 27890TIP3 H145179 9.040 11.918 9.501 0.7346 -0.6312 0.4960 27890TIP3 H245180 9.050 11.774 9.453 -1.3504 -0.1517 -1.5067 27891TIP3 OH245181 1.312 9.385 1.568 -0.1355 0.5325 -0.9405 27891TIP3 H145182 1.363 9.343 1.637 1.1786 -1.4024 -2.9555 27891TIP3 H245183 1.236 9.422 1.613 0.8383 -0.3044 1.5554 27892TIP3 OH245184 2.910 11.998 9.568 0.2387 0.6019 0.0257 27892TIP3 H145185 2.920 11.928 9.631 0.9996 -0.8013 -1.5794 27892TIP3 H245186 2.857 11.960 9.497 -0.4535 2.0654 -0.2991 27893TIP3 OH245187 0.908 0.792 1.780 0.1239 0.3481 0.0770 27893TIP3 H145188 0.891 0.721 1.841 -2.7922 0.9678 0.1165 27893TIP3 H245189 0.924 0.749 1.696 -1.1052 -0.4140 0.2050 27894TIP3 OH245190 5.814 6.105 8.895 -0.1419 -0.3698 0.2196 27894TIP3 H145191 5.889 6.101 8.956 -1.0849 -0.9339 1.3798 27894TIP3 H245192 5.771 6.188 8.917 1.2219 0.9960 -1.8339 27895TIP3 OH245193 8.212 3.930 3.451 0.4845 -0.1150 0.5217 27895TIP3 H145194 8.303 3.935 3.478 0.6057 -0.1013 0.1167 27895TIP3 H245195 8.208 3.855 3.391 0.6344 1.0003 -0.9629 27896TIP3 OH245196 7.730 9.629 2.323 0.2953 0.0729 0.5898 27896TIP3 H145197 7.707 9.554 2.378 -1.4757 0.3733 0.3289 27896TIP3 H245198 7.720 9.597 2.233 1.1034 0.1822 0.4542 27897TIP3 OH245199 6.459 10.683 11.021 0.7632 0.0869 0.4777 27897TIP3 H145200 6.457 10.772 11.056 0.7555 0.3204 -0.1092 27897TIP3 H245201 6.445 10.694 10.927 0.2511 -0.5754 0.4718 27898TIP3 OH245202 1.459 2.400 0.103 0.3745 0.3598 -0.0204 27898TIP3 H145203 1.433 2.318 0.146 1.1741 0.2512 0.2761 27898TIP3 H245204 1.387 2.420 0.043 0.7612 -1.2914 -1.1098 27899TIP3 OH245205 11.504 0.655 7.398 -0.1004 0.1622 0.2630 27899TIP3 H145206 11.509 0.743 7.362 0.7515 0.5467 1.2455 27899TIP3 H245207 11.578 0.650 7.459 0.5252 -1.6055 -0.5722 27900TIP3 OH245208 2.211 8.067 2.134 0.1260 -0.2504 -0.0635 27900TIP3 H145209 2.147 8.003 2.102 -0.8133 1.1081 -1.0361 27900TIP3 H245210 2.227 8.042 2.225 -0.4146 -1.6893 -0.3419 27901TIP3 OH245211 9.466 11.443 1.312 0.4474 -0.2679 0.2237 27901TIP3 H145212 9.455 11.478 1.224 1.7518 -0.3162 0.0125 27901TIP3 H245213 9.411 11.498 1.367 -1.2661 -0.9372 -0.7500 27902TIP3 OH245214 4.998 2.536 10.746 -0.1484 0.5369 0.3471 27902TIP3 H145215 4.926 2.591 10.716 -0.5320 0.5297 1.2181 27902TIP3 H245216 4.956 2.455 10.775 0.2369 0.4214 0.5926 27903TIP3 OH245217 8.046 7.854 0.715 0.6062 0.0860 -0.2389 27903TIP3 H145218 8.044 7.942 0.678 0.8898 -0.8260 -2.5930 27903TIP3 H245219 7.955 7.824 0.710 0.7699 -0.3226 -1.0074 27904TIP3 OH245220 4.469 2.996 0.278 -0.1292 0.3883 0.4811 27904TIP3 H145221 4.543 2.941 0.251 -2.8575 -3.0514 -0.8310 27904TIP3 H245222 4.473 3.072 0.221 1.3778 -0.5916 -0.8213 27905TIP3 OH245223 5.337 5.604 10.276 0.5050 0.7557 0.4948 27905TIP3 H145224 5.412 5.572 10.325 0.3688 -0.3730 -0.0149 27905TIP3 H245225 5.356 5.584 10.185 0.2802 1.8882 0.1778 27906TIP3 OH245226 3.774 5.241 0.880 0.3239 -0.2539 0.0294 27906TIP3 H145227 3.726 5.305 0.932 -0.3342 -1.8537 1.4997 27906TIP3 H245228 3.707 5.195 0.830 0.9598 1.3865 -2.5190 27907TIP3 OH245229 8.509 9.725 3.362 -0.1928 0.0999 -0.1481 27907TIP3 H145230 8.433 9.679 3.400 0.3184 -1.0961 -0.5113 27907TIP3 H245231 8.471 9.799 3.315 -1.2322 -0.8556 -0.8951 27908TIP3 OH245232 8.874 6.831 0.127 0.0367 -0.1501 0.0123 27908TIP3 H145233 8.919 6.753 0.092 -1.9878 -1.0336 -0.7748 27908TIP3 H245234 8.918 6.848 0.211 1.0092 -1.6993 -0.1340 27909TIP3 OH245235 2.373 6.568 9.784 0.7283 0.0491 0.3949 27909TIP3 H145236 2.342 6.513 9.712 1.5607 -0.7827 0.6515 27909TIP3 H245237 2.414 6.507 9.845 -0.0854 0.7159 1.6599 27910TIP3 OH245238 3.939 10.439 7.565 -0.2190 0.1351 0.0299 27910TIP3 H145239 3.917 10.371 7.629 -0.0306 -1.0138 -1.0779 27910TIP3 H245240 4.028 10.465 7.588 0.4509 -1.3961 -0.6704 27911TIP3 OH245241 2.241 1.766 9.616 -0.4370 0.3648 0.2669 27911TIP3 H145242 2.274 1.677 9.607 1.4600 0.8728 1.6613 27911TIP3 H245243 2.215 1.791 9.527 3.3466 0.0085 -1.1389 27912TIP3 OH245244 0.921 6.764 10.083 -0.2294 -0.1740 0.1324 27912TIP3 H145245 0.940 6.850 10.122 -0.5620 -0.1487 0.2471 27912TIP3 H245246 0.893 6.785 9.994 0.0986 -0.1955 0.0267 27913TIP3 OH245247 9.268 2.298 9.347 -0.0796 -0.4779 -0.3955 27913TIP3 H145248 9.300 2.384 9.321 1.1403 -0.7157 0.2426 27913TIP3 H245249 9.206 2.316 9.418 0.8347 -0.1555 0.3464 27914TIP3 OH245250 8.771 2.553 7.913 0.2570 0.2808 -0.1612 27914TIP3 H145251 8.697 2.566 7.972 0.6314 0.5810 0.2529 27914TIP3 H245252 8.823 2.483 7.953 1.7582 2.0365 1.1617 27915TIP3 OH245253 9.768 0.425 1.513 0.2223 -0.1389 0.2116 27915TIP3 H145254 9.797 0.347 1.559 1.3945 -1.0448 -1.8862 27915TIP3 H245255 9.674 0.413 1.500 0.0841 -0.3692 1.3381 27916TIP3 OH245256 4.498 5.312 2.066 0.0278 -0.2515 -0.0024 27916TIP3 H145257 4.551 5.283 2.141 0.8156 -0.2204 -0.5296 27916TIP3 H245258 4.469 5.231 2.025 -0.0670 -0.2708 0.1015 27917TIP3 OH245259 3.452 0.492 0.523 0.2556 0.5643 -0.4807 27917TIP3 H145260 3.505 0.568 0.547 -0.0263 0.1433 1.5879 27917TIP3 H245261 3.482 0.422 0.581 0.7735 -1.0766 -2.5812 27918TIP3 OH245262 3.107 6.934 8.356 0.2332 0.4653 0.0034 27918TIP3 H145263 3.157 6.923 8.437 0.6809 -1.0014 -0.4431 27918TIP3 H245264 3.054 7.012 8.371 2.2599 1.7793 0.6901 27919TIP3 OH245265 6.406 3.029 9.619 -0.2913 -0.1100 -0.0487 27919TIP3 H145266 6.422 3.000 9.709 1.0271 -0.6454 -0.4342 27919TIP3 H245267 6.479 3.087 9.599 0.1115 -0.9773 -1.1926 27920TIP3 OH245268 5.127 2.965 4.183 0.0094 -0.2709 0.3135 27920TIP3 H145269 5.070 2.993 4.255 0.9926 0.5777 0.7895 27920TIP3 H245270 5.173 2.888 4.216 -0.7736 -0.9030 -0.0395 27921TIP3 OH245271 11.688 12.059 9.426 -0.2487 -0.2919 -0.4675 27921TIP3 H145272 11.699 12.096 9.514 0.2390 0.3566 -0.7898 27921TIP3 H245273 11.778 12.043 9.396 -0.3771 0.0782 -1.0816 27922TIP3 OH245274 11.643 10.757 9.011 0.0599 -0.1626 0.4165 27922TIP3 H145275 11.667 10.737 8.921 0.4259 -0.2664 0.5338 27922TIP3 H245276 11.668 10.678 9.060 0.0313 -0.0357 0.6340 27923TIP3 OH245277 5.618 2.699 3.214 -0.2351 -0.3064 -0.4838 27923TIP3 H145278 5.654 2.747 3.289 0.4685 -2.8925 0.9346 27923TIP3 H245279 5.645 2.751 3.138 0.0250 1.7938 0.9502 27924TIP3 OH245280 3.435 8.999 10.133 0.0181 0.2343 -0.1147 27924TIP3 H145281 3.372 9.064 10.165 -0.3660 -1.3461 2.6585 27924TIP3 H245282 3.386 8.917 10.132 1.6869 -0.8286 1.0246 27925TIP3 OH245283 2.503 0.332 9.412 0.1982 0.6272 0.5353 27925TIP3 H145284 2.557 0.307 9.336 1.1596 0.8423 1.1368 27925TIP3 H245285 2.413 0.327 9.379 0.4765 -1.1820 -0.0796 27926TIP3 OH245286 7.580 5.500 10.113 0.2777 0.6433 0.0765 27926TIP3 H145287 7.614 5.507 10.202 0.3966 0.0133 0.0849 27926TIP3 H245288 7.503 5.444 10.121 -0.0134 1.0035 -0.1419 27927TIP3 OH245289 7.770 9.733 7.807 -0.3497 0.3300 -0.0115 27927TIP3 H145290 7.738 9.644 7.793 0.7971 -0.0883 -0.0459 27927TIP3 H245291 7.803 9.760 7.721 0.2986 0.3702 0.2437 27928TIP3 OH245292 1.958 1.964 9.346 -0.2682 0.0821 0.0028 27928TIP3 H145293 1.976 2.052 9.378 0.5556 -0.4763 1.1468 27928TIP3 H245294 2.042 1.918 9.352 -0.5508 -0.6306 -1.1190 27929TIP3 OH245295 5.388 3.326 9.388 0.1680 -0.4174 0.6174 27929TIP3 H145296 5.482 3.315 9.392 0.4556 1.8209 1.5891 27929TIP3 H245297 5.367 3.385 9.460 -1.8042 0.0927 -0.2860 27930TIP3 OH245298 4.196 8.137 2.743 -0.5481 0.4594 -0.1859 27930TIP3 H145299 4.224 8.197 2.673 -0.6191 1.7995 0.8805 27930TIP3 H245300 4.101 8.146 2.747 -0.5724 0.1798 -0.1038 27931TIP3 OH245301 2.854 0.695 10.740 -0.3865 0.3955 -0.2034 27931TIP3 H145302 2.795 0.769 10.749 0.8332 1.2274 1.3682 27931TIP3 H245303 2.938 0.733 10.714 0.2288 -0.4220 0.5184 27932TIP3 OH245304 11.656 8.326 8.519 -0.1794 -0.1998 0.2957 27932TIP3 H145305 11.728 8.379 8.555 -0.6347 -0.6435 1.9237 27932TIP3 H245306 11.577 8.373 8.544 -0.5437 -0.9750 0.6025 27933TIP3 OH245307 9.231 0.072 7.750 -0.1405 0.0344 0.0770 27933TIP3 H145308 9.213 12.146 7.756 -0.7085 0.0576 -0.8947 27933TIP3 H245309 9.146 0.113 7.766 0.3510 0.4533 1.7303 27934TIP3 OH245310 11.909 7.473 6.011 -0.5744 -0.5596 -0.3312 27934TIP3 H145311 11.977 7.516 6.064 0.1375 -0.9504 -0.9197 27934TIP3 H245312 11.952 7.395 5.977 -1.4988 -1.1034 -0.2559 27935TIP3 OH245313 11.670 3.238 10.869 0.3999 0.5658 -0.2441 27935TIP3 H145314 11.660 3.230 10.774 -3.1897 1.7736 -0.0900 27935TIP3 H245315 11.703 3.153 10.896 0.0825 -0.3329 -2.4250 27936TIP3 OH245316 5.661 2.342 9.567 0.5946 -0.0103 0.1493 27936TIP3 H145317 5.747 2.372 9.538 0.2811 0.0906 -0.7035 27936TIP3 H245318 5.676 2.253 9.600 0.9031 -0.2668 -0.6746 27937TIP3 OH245319 10.919 7.049 7.187 0.8460 0.0381 -0.0224 27937TIP3 H145320 10.855 6.993 7.229 -0.4393 0.0768 -1.8133 27937TIP3 H245321 10.967 6.991 7.128 1.7256 0.2327 0.4771 27938TIP3 OH245322 5.619 10.724 10.089 0.2972 -0.0550 0.6863 27938TIP3 H145323 5.526 10.743 10.079 0.1244 -0.4086 1.4771 27938TIP3 H245324 5.648 10.782 10.159 1.1158 1.3595 -0.7888 27939TIP3 OH245325 12.074 11.419 0.669 0.5460 -0.8121 0.5021 27939TIP3 H145326 11.986 11.423 0.633 0.2640 0.6828 1.3082 27939TIP3 H245327 12.072 11.476 0.745 2.2605 -0.6101 0.4350 27940TIP3 OH245328 1.476 0.379 9.345 0.3821 0.1044 0.3057 27940TIP3 H145329 1.527 0.377 9.426 -1.9961 -0.1976 1.8807 27940TIP3 H245330 1.448 0.470 9.336 1.0592 0.2424 -0.4787 27941TIP3 OH245331 0.547 5.724 10.454 -0.1034 0.4444 0.1532 27941TIP3 H145332 0.510 5.729 10.542 1.2386 2.9195 0.6570 27941TIP3 H245333 0.489 5.778 10.400 0.9935 1.8265 0.3067 27942TIP3 OH245334 10.483 8.339 10.588 -0.5283 -0.0322 -0.7020 27942TIP3 H145335 10.430 8.374 10.660 -0.3572 -1.0791 -0.0561 27942TIP3 H245336 10.528 8.416 10.552 -0.2318 0.4287 0.6185 27943TIP3 OH245337 11.138 8.593 10.283 -0.0917 -0.2083 0.4075 27943TIP3 H145338 11.205 8.613 10.348 1.8716 -1.1851 -1.1939 27943TIP3 H245339 11.119 8.676 10.240 -0.1317 0.1271 1.0757 27944TIP3 OH245340 6.494 7.856 0.628 -0.4697 0.7275 0.0172 27944TIP3 H145341 6.481 7.823 0.717 -0.8395 0.4014 -0.1573 27944TIP3 H245342 6.493 7.951 0.638 -3.4703 0.7987 -0.0135 27945TIP3 OH245343 4.256 11.255 3.679 -0.4013 0.3301 -0.4989 27945TIP3 H145344 4.240 11.343 3.644 -1.2090 0.0391 -0.8733 27945TIP3 H245345 4.272 11.201 3.603 0.5051 0.2222 -0.2415 27946TIP3 OH245346 6.644 6.866 0.864 0.2305 0.4329 0.1205 27946TIP3 H145347 6.626 6.934 0.799 0.4640 0.4081 0.0257 27946TIP3 H245348 6.686 6.912 0.936 -0.0152 0.4580 0.2471 27947TIP3 OH245349 8.495 11.659 0.652 0.2505 0.2641 0.3541 27947TIP3 H145350 8.454 11.629 0.570 0.9640 -0.6702 0.3322 27947TIP3 H245351 8.588 11.643 0.640 0.1913 -1.8840 2.1466 27948TIP3 OH245352 4.610 11.112 1.767 -0.4860 -0.0994 0.3455 27948TIP3 H145353 4.564 11.177 1.715 -0.5152 -0.6605 -0.3520 27948TIP3 H245354 4.694 11.152 1.786 -0.1117 -0.2216 -0.9224 27949TIP3 OH245355 0.187 2.985 3.669 -0.3392 -0.0432 -0.4601 27949TIP3 H145356 0.114 2.968 3.728 1.2915 -1.5587 1.2429 27949TIP3 H245357 0.230 3.062 3.707 0.9167 -1.2304 0.5973 27950TIP3 OH245358 5.840 6.920 3.262 -0.3657 -0.1755 0.3337 27950TIP3 H145359 5.868 6.919 3.353 0.7574 0.8261 0.0248 27950TIP3 H245360 5.902 6.862 3.217 -1.1906 -1.0343 0.2538 27951TIP3 OH245361 12.119 1.230 9.953 0.4435 -0.0924 -0.1940 27951TIP3 H145362 12.052 1.205 10.017 0.2024 1.2657 0.1154 27951TIP3 H245363 12.158 1.147 9.926 -1.7490 -1.0028 -0.8133 27952TIP3 OH245364 7.429 9.945 1.785 -0.1570 -0.7705 -0.6645 27952TIP3 H145365 7.441 9.915 1.875 1.6011 0.1546 -0.5301 27952TIP3 H245366 7.346 9.994 1.787 0.1161 -0.3090 0.5996 27953TIP3 OH245367 4.984 8.804 2.264 -0.3764 0.0968 -0.0434 27953TIP3 H145368 5.007 8.896 2.249 0.6991 -0.2984 -0.9777 27953TIP3 H245369 5.012 8.759 2.184 -0.4344 -1.1171 0.5967 27954TIP3 OH245370 3.945 4.698 2.645 0.0309 0.0894 -0.2085 27954TIP3 H145371 3.960 4.636 2.574 0.2836 0.9399 -0.9196 27954TIP3 H245372 3.857 4.732 2.629 -0.9466 -1.5663 1.3616 27955TIP3 OH245373 4.045 6.717 0.350 0.2761 -0.0764 0.0016 27955TIP3 H145374 4.100 6.653 0.395 0.8190 -0.7994 -1.6076 27955TIP3 H245375 4.106 6.786 0.324 0.5913 -1.0860 -2.1677 27956TIP3 OH245376 0.159 10.157 10.546 -0.1628 -0.3635 -0.1675 27956TIP3 H145377 0.171 10.138 10.453 -0.2415 3.8462 -1.2590 27956TIP3 H245378 0.079 10.209 10.550 -1.2868 -2.0499 2.6418 27957TIP3 OH245379 5.290 1.956 2.105 -0.4440 -0.2366 0.5582 27957TIP3 H145380 5.313 1.964 2.198 1.5914 3.5582 -0.0656 27957TIP3 H245381 5.313 1.866 2.082 3.3067 -0.0297 2.7644 27958TIP3 OH245382 1.257 9.054 9.542 -0.4889 -0.0948 0.1228 27958TIP3 H145383 1.302 9.050 9.626 -0.3232 -3.0224 0.0164 27958TIP3 H245384 1.164 9.043 9.564 -0.3352 -2.2684 -0.0528 27959TIP3 OH245385 0.097 7.937 10.963 -0.0039 0.1195 0.1246 27959TIP3 H145386 0.075 8.030 10.956 0.8607 0.3761 0.5714 27959TIP3 H245387 0.046 7.895 10.894 -0.3432 0.9379 -0.1411 27960TIP3 OH245388 11.885 6.719 10.104 0.3282 -0.7045 -0.5768 27960TIP3 H145389 11.829 6.642 10.098 1.7920 -1.8275 -0.3173 27960TIP3 H245390 11.875 6.749 10.195 1.0245 -1.6215 -0.1785 27961TIP3 OH245391 2.910 9.169 0.385 0.0052 -0.2066 -0.3424 27961TIP3 H145392 2.859 9.180 0.305 1.2947 1.1727 -1.0462 27961TIP3 H245393 2.858 9.110 0.440 -2.1568 0.8632 -1.1218 27962TIP3 OH245394 10.187 0.216 0.594 -0.3678 0.7140 -0.2978 27962TIP3 H145395 10.233 0.173 0.521 -1.7707 -0.1755 -0.6965 27962TIP3 H245396 10.252 0.218 0.665 0.6342 0.4932 -1.1777 27963TIP3 OH245397 9.916 1.282 1.210 0.2888 0.0152 0.0558 27963TIP3 H145398 9.901 1.374 1.231 0.3877 0.0282 0.0736 27963TIP3 H245399 9.999 1.261 1.255 -0.3511 -0.4171 1.0842 27964TIP3 OH245400 10.717 9.868 8.301 -0.0679 -0.1352 0.5449 27964TIP3 H145401 10.733 9.824 8.385 -1.8802 1.5056 1.8316 27964TIP3 H245402 10.788 9.932 8.294 0.7019 -1.0005 0.2686 27965TIP3 OH245403 4.745 8.460 10.048 0.7938 -0.4093 0.5200 27965TIP3 H145404 4.677 8.496 10.103 0.6122 1.9774 -1.0993 27965TIP3 H245405 4.757 8.370 10.079 -2.2437 -0.5418 1.5919 27966TIP3 OH245406 8.207 3.506 2.538 -0.2552 0.0587 -0.1506 27966TIP3 H145407 8.153 3.439 2.496 0.6196 -0.6191 -0.2274 27966TIP3 H245408 8.290 3.462 2.556 -0.1601 0.6999 1.1361 27967TIP3 OH245409 10.663 6.530 0.670 0.6933 0.6974 0.1259 27967TIP3 H145410 10.648 6.576 0.752 0.4020 1.5295 -0.3850 27967TIP3 H245411 10.577 6.529 0.627 0.1578 -2.2197 1.0589 27968TIP3 OH245412 10.061 6.623 2.136 0.2945 -0.1740 0.0485 27968TIP3 H145413 10.037 6.625 2.043 2.4005 0.4512 -0.5375 27968TIP3 H245414 10.000 6.684 2.177 -0.0356 0.3123 -1.1010 27969TIP3 OH245415 9.596 9.933 8.463 0.1784 -0.2691 -0.0416 27969TIP3 H145416 9.575 9.868 8.396 0.0871 0.0498 -0.3298 27969TIP3 H245417 9.680 9.969 8.434 -0.1656 0.3156 -0.3360 27970TIP3 OH245418 0.675 0.164 7.730 -0.1465 0.0858 0.9925 27970TIP3 H145419 0.602 0.153 7.792 0.7875 -1.8084 1.8486 27970TIP3 H245420 0.662 0.251 7.693 -2.0082 0.3894 2.2091 27971TIP3 OH245421 10.888 1.136 10.357 -0.2079 0.4720 -0.0051 27971TIP3 H145422 10.931 1.141 10.443 0.4032 2.3102 -0.3599 27971TIP3 H245423 10.957 1.103 10.298 -0.4014 -0.0673 0.0651 27972TIP3 OH245424 0.461 0.631 3.410 0.1298 -0.5096 -0.1408 27972TIP3 H145425 0.474 0.700 3.475 -0.3962 -0.3610 -0.1885 27972TIP3 H245426 0.393 0.575 3.447 1.0670 -1.4363 0.2342 27973TIP3 OH245427 2.547 10.627 10.621 0.1026 -0.5830 -0.0029 27973TIP3 H145428 2.588 10.636 10.535 1.0585 -0.7989 0.4221 27973TIP3 H245429 2.617 10.596 10.679 -0.1220 0.9809 1.1910 27974TIP3 OH245430 9.521 10.715 10.315 0.1377 -0.1370 -0.2702 27974TIP3 H145431 9.508 10.780 10.383 0.1967 1.6744 -1.9127 27974TIP3 H245432 9.433 10.683 10.296 0.1049 -0.5562 0.5216 27975TIP3 OH245433 3.921 2.468 1.195 0.1679 -0.5340 -0.1208 27975TIP3 H145434 3.903 2.496 1.284 0.3472 -1.6698 0.2943 27975TIP3 H245435 3.943 2.548 1.148 -0.2476 0.1152 0.7712 27976TIP3 OH245436 5.306 4.008 2.503 0.2804 0.2613 -0.0833 27976TIP3 H145437 5.216 3.982 2.523 -0.4189 2.9617 0.6233 27976TIP3 H245438 5.345 4.026 2.589 0.3205 2.6070 -0.5434 27977TIP3 OH245439 5.035 1.553 2.488 0.0966 0.2326 -0.5026 27977TIP3 H145440 4.983 1.558 2.408 -0.1280 0.1353 -0.3646 27977TIP3 H245441 4.999 1.478 2.535 1.0439 -0.4941 -0.8849 27978TIP3 OH245442 9.682 4.305 2.185 -0.2730 -0.3173 -0.0271 27978TIP3 H145443 9.649 4.378 2.133 0.9634 -0.1971 -0.6867 27978TIP3 H245444 9.617 4.293 2.254 -2.4315 -1.0284 -2.0552 27979TIP3 OH245445 5.246 9.455 9.553 0.1299 -0.7441 -0.3654 27979TIP3 H145446 5.151 9.466 9.558 0.0501 -1.5568 0.0957 27979TIP3 H245447 5.262 9.429 9.462 -0.1417 -1.0777 -0.3187 27980TIP3 OH245448 0.336 10.606 0.722 0.7050 0.4550 0.0022 27980TIP3 H145449 0.416 10.658 0.730 0.4219 0.7517 1.1703 27980TIP3 H245450 0.267 10.672 0.709 0.4980 0.2813 0.2283 27981TIP3 OH245451 0.341 10.218 3.334 1.2658 -0.7282 -0.0169 27981TIP3 H145452 0.307 10.292 3.384 -0.8764 -1.4266 -0.3350 27981TIP3 H245453 0.415 10.185 3.386 -0.2738 -0.8288 2.2145 27982TIP3 OH245454 7.732 2.982 9.704 0.0474 -0.0230 -0.1825 27982TIP3 H145455 7.784 2.980 9.624 -0.7553 0.7909 -0.7446 27982TIP3 H245456 7.712 3.075 9.717 -1.2403 -0.3093 0.0180 27983TIP3 OH245457 11.323 10.849 2.775 -0.0943 0.4555 -0.3240 27983TIP3 H145458 11.255 10.803 2.826 -0.4002 1.7899 0.5204 27983TIP3 H245459 11.344 10.788 2.704 -0.3531 -1.0666 0.8291 27984TIP3 OH245460 5.298 3.981 9.527 0.6931 0.9464 -0.2675 27984TIP3 H145461 5.235 3.920 9.566 0.5231 0.0976 -1.7781 27984TIP3 H245462 5.264 3.998 9.440 1.9735 1.3728 -0.7074 27985TIP3 OH245463 6.776 10.855 9.730 -0.3982 0.0123 0.4253 27985TIP3 H145464 6.783 10.770 9.774 -2.4659 -0.7654 -0.5788 27985TIP3 H245465 6.687 10.885 9.752 0.6177 2.4399 1.5714 27986TIP3 OH245466 0.593 9.040 8.014 -0.3407 0.5613 0.7091 27986TIP3 H145467 0.539 8.968 7.981 0.1556 0.7059 -0.4659 27986TIP3 H245468 0.588 9.108 7.946 -1.7195 2.1451 2.2806 27987TIP3 OH245469 11.964 11.691 1.583 -0.1773 -0.5276 0.2698 27987TIP3 H145470 11.991 11.644 1.505 0.9809 -2.0518 1.5346 27987TIP3 H245471 11.966 11.783 1.557 -0.4053 -1.0181 -1.6425 27988TIP3 OH245472 9.975 3.416 10.627 -0.2783 0.2731 0.2594 27988TIP3 H145473 9.936 3.438 10.712 -0.0027 -1.0812 0.7674 27988TIP3 H245474 10.046 3.355 10.648 -0.3697 -0.2898 -0.9634 27989TIP3 OH245475 11.126 7.192 9.741 0.2579 -0.0528 0.0560 27989TIP3 H145476 11.033 7.184 9.718 0.2203 -0.2416 0.2688 27989TIP3 H245477 11.152 7.278 9.707 0.2692 -0.4293 -0.8883 27990TIP3 OH245478 8.962 7.370 1.945 0.0364 0.2104 1.0816 27990TIP3 H145479 9.054 7.342 1.943 0.0436 0.2548 -0.3360 27990TIP3 H245480 8.957 7.433 2.016 1.5160 1.5144 0.0957 27991TIP3 OH245481 5.487 6.396 1.737 0.2313 -0.3349 0.3975 27991TIP3 H145482 5.426 6.353 1.798 -0.7711 0.0658 -0.2898 27991TIP3 H245483 5.504 6.481 1.778 0.5422 -0.5495 0.7202 27992TIP3 OH245484 0.774 5.319 9.730 -0.4050 0.7429 -0.1291 27992TIP3 H145485 0.863 5.327 9.763 -0.2449 0.5234 -0.5018 27992TIP3 H245486 0.765 5.227 9.705 -1.2797 0.3694 1.4326 27993TIP3 OH245487 1.177 11.496 1.636 0.6442 0.0233 -0.5795 27993TIP3 H145488 1.151 11.587 1.651 1.3889 0.0674 0.5651 27993TIP3 H245489 1.100 11.445 1.662 -0.9850 0.3553 -4.1496 27994TIP3 OH245490 5.860 11.484 9.082 -0.2521 -0.2872 0.3018 27994TIP3 H145491 5.941 11.457 9.126 -0.0451 -0.8323 -0.3819 27994TIP3 H245492 5.870 11.451 8.993 -0.0068 2.0094 -0.6041 27995TIP3 OH245493 0.788 5.574 2.442 -0.1480 0.1533 -0.9584 27995TIP3 H145494 0.694 5.554 2.438 -0.0313 -0.6240 -0.0553 27995TIP3 H245495 0.793 5.668 2.426 -1.1772 0.3869 -0.0259 27996TIP3 OH245496 8.235 11.045 1.409 0.2388 0.0077 -0.6560 27996TIP3 H145497 8.171 11.103 1.368 2.4688 2.3145 -1.1794 27996TIP3 H245498 8.290 11.104 1.461 1.3858 -1.9708 0.4968 27997TIP3 OH245499 3.688 0.208 10.744 -0.2043 0.3636 0.3043 27997TIP3 H145500 3.632 0.181 10.671 2.4065 -0.8170 -1.3979 27997TIP3 H245501 3.703 0.302 10.728 -2.5415 0.9961 1.4624 27998TIP3 OH245502 9.492 0.146 1.683 0.4777 0.8627 -0.0463 27998TIP3 H145503 9.494 0.065 1.735 2.4911 -1.3782 -3.2619 27998TIP3 H245504 9.407 0.142 1.637 1.3476 -0.5830 -1.6594 27999TIP3 OH245505 0.567 3.093 8.330 0.2763 -0.1059 -0.0757 27999TIP3 H145506 0.616 3.143 8.396 0.2504 -0.0155 -0.1238 27999TIP3 H245507 0.617 3.104 8.250 -0.4013 0.9279 -0.3894 28000TIP3 OH245508 3.904 8.175 1.434 0.2577 0.3897 -0.1818 28000TIP3 H145509 3.813 8.179 1.405 -0.7467 2.7405 2.7633 28000TIP3 H245510 3.913 8.089 1.474 -1.0078 0.4590 0.3167 28001TIP3 OH245511 3.017 1.025 1.487 -0.4428 0.2518 -0.0117 28001TIP3 H145512 2.945 1.035 1.424 0.9431 0.2332 -1.6879 28001TIP3 H245513 3.078 0.966 1.443 0.5192 0.1445 1.4361 28002TIP3 OH245514 11.949 2.064 10.597 -0.2530 -1.0415 0.0460 28002TIP3 H145515 11.920 2.099 10.681 1.3901 -1.1489 0.6954 28002TIP3 H245516 11.911 2.122 10.532 -2.4854 -1.6099 0.7677 28003TIP3 OH245517 7.453 3.565 2.765 0.7535 -0.3894 0.0775 28003TIP3 H145518 7.439 3.622 2.689 -1.7670 -2.6873 -1.3598 28003TIP3 H245519 7.413 3.612 2.838 1.2524 0.8877 -0.4377 28004TIP3 OH245520 1.685 10.780 0.006 0.5729 -0.1118 -0.0359 28004TIP3 H145521 1.695 10.864 0.051 -0.3255 -0.9169 1.7102 28004TIP3 H245522 1.603 10.788 11.026 -1.1847 -1.0292 2.6260 28005TIP3 OH245523 7.512 0.647 3.080 0.0309 -0.0869 0.2957 28005TIP3 H145524 7.417 0.657 3.092 0.1023 0.4420 0.4564 28005TIP3 H245525 7.522 0.631 2.986 -0.3398 -1.9168 0.5268 28006TIP3 OH245526 4.557 9.834 3.704 -0.5062 0.4174 0.3032 28006TIP3 H145527 4.499 9.810 3.631 -1.8522 2.4951 0.6066 28006TIP3 H245528 4.637 9.785 3.687 -1.4299 -0.5851 -1.5583 28007TIP3 OH245529 4.374 9.963 9.611 -0.5731 0.3288 -0.4360 28007TIP3 H145530 4.304 9.899 9.623 -0.7536 0.9561 2.7285 28007TIP3 H245531 4.410 9.943 9.525 -4.0307 -0.5621 -1.8436 28008TIP3 OH245532 11.322 10.330 7.757 0.1351 -0.8435 0.5792 28008TIP3 H145533 11.410 10.304 7.784 0.3398 -2.1500 -1.1349 28008TIP3 H245534 11.300 10.269 7.686 -1.1429 1.0271 -0.7250 28009TIP3 OH245535 11.003 6.669 9.116 0.3366 -0.3274 -0.0051 28009TIP3 H145536 10.908 6.678 9.123 0.2684 0.9956 -1.7835 28009TIP3 H245537 11.021 6.682 9.023 2.4189 1.2563 0.5354 28010TIP3 OH245538 6.446 11.492 1.257 -1.0054 0.0045 -0.5910 28010TIP3 H145539 6.524 11.546 1.244 0.0423 -1.8149 -2.7317 28010TIP3 H245540 6.385 11.547 1.305 1.8181 1.3033 1.8298 28011TIP3 OH245541 10.672 7.061 10.412 -0.4743 -0.2498 -0.0673 28011TIP3 H145542 10.605 7.012 10.458 -0.4137 -0.7841 -0.5413 28011TIP3 H245543 10.711 7.117 10.480 -0.1060 -1.3178 0.6317 28012TIP3 OH245544 1.931 10.247 10.826 0.4633 0.7084 -0.0975 28012TIP3 H145545 1.854 10.192 10.809 -0.5971 2.1637 -0.2428 28012TIP3 H245546 1.899 10.314 10.887 1.4600 1.6846 -0.6203 28013TIP3 OH245547 10.320 4.098 1.145 -0.3006 -0.4960 -0.3425 28013TIP3 H145548 10.274 4.178 1.168 1.1791 0.0404 0.9249 28013TIP3 H245549 10.258 4.028 1.167 -0.8355 0.2246 0.5419 28014TIP3 OH245550 7.004 10.795 0.810 0.0659 -0.6442 -0.1751 28014TIP3 H145551 6.944 10.797 0.735 2.5097 -1.3674 -2.3055 28014TIP3 H245552 7.032 10.885 0.821 -2.2641 -0.0330 1.7351 28015TIP3 OH245553 6.148 11.335 0.084 0.2370 0.3187 -0.2194 28015TIP3 H145554 6.195 11.353 0.165 -0.1469 1.8029 -0.3022 28015TIP3 H245555 6.212 11.353 0.014 -0.2906 1.9609 -0.3184 28016TIP3 OH245556 10.903 10.471 2.768 -0.0696 0.2677 -0.3197 28016TIP3 H145557 10.893 10.377 2.786 -1.1058 0.8324 2.4298 28016TIP3 H245558 10.990 10.492 2.802 -0.6449 0.6553 0.9812 28017TIP3 OH245559 9.417 0.265 7.730 0.2285 0.3668 0.2721 28017TIP3 H145560 9.371 0.182 7.720 -0.9560 1.1032 -0.6960 28017TIP3 H245561 9.351 0.325 7.765 0.9039 1.0608 0.3819 28018TIP3 OH245562 0.002 6.169 0.442 -0.8679 0.3439 -0.2006 28018TIP3 H145563 0.056 6.217 0.505 -0.5123 -0.2008 -0.0864 28018TIP3 H245564 12.151 6.086 0.485 2.1049 -1.4470 -2.0433 28019TIP3 OH245565 10.439 0.418 9.569 -0.0121 0.3036 0.0011 28019TIP3 H145566 10.459 0.392 9.659 -0.0597 -0.6427 -0.2501 28019TIP3 H245567 10.525 0.429 9.527 0.0421 1.7968 0.4217 28020TIP3 OH245568 2.047 1.426 10.488 0.7378 -0.5011 -0.1360 28020TIP3 H145569 2.049 1.477 10.568 0.6813 0.8731 -0.9886 28020TIP3 H245570 2.077 1.338 10.515 -1.6299 -0.7967 1.8459 28021TIP3 OH245571 1.222 3.505 8.307 0.4685 -0.6088 0.5303 28021TIP3 H145572 1.266 3.566 8.366 -0.9356 0.8001 0.1670 28021TIP3 H245573 1.263 3.520 8.222 -0.2192 0.2245 0.3339 28022TIP3 OH245574 0.540 3.671 0.564 -0.4429 -0.1250 -0.1131 28022TIP3 H145575 0.446 3.651 0.566 -0.5134 0.2505 0.8946 28022TIP3 H245576 0.575 3.617 0.493 -0.5285 -4.1571 2.5860 28023TIP3 OH245577 2.328 2.289 11.030 -0.2830 0.4237 -0.2614 28023TIP3 H145578 2.389 2.270 0.033 0.1862 -0.6465 -0.9292 28023TIP3 H245579 2.246 2.313 0.006 0.0366 -0.0984 0.6371 28024TIP3 OH245580 11.012 10.394 2.321 -0.1378 0.2252 -0.2482 28024TIP3 H145581 10.955 10.344 2.379 0.5168 -0.7811 -0.4473 28024TIP3 H245582 10.993 10.360 2.233 1.2712 -0.6645 -0.2413 28025TIP3 OH245583 7.733 0.390 9.478 0.2236 -0.4798 -0.2505 28025TIP3 H145584 7.641 0.379 9.503 0.4821 -1.7239 0.2079 28025TIP3 H245585 7.770 0.446 9.547 -0.3641 0.7011 -0.8700 28026TIP3 OH245586 2.001 1.394 3.408 -0.0205 -0.5239 -0.1727 28026TIP3 H145587 1.971 1.441 3.330 -1.0343 -0.4102 0.2780 28026TIP3 H245588 2.030 1.464 3.468 -0.2181 -0.5495 -0.0463 28027TIP3 OH245589 1.179 6.324 1.391 -0.3672 0.3656 -0.2233 28027TIP3 H145590 1.136 6.253 1.343 1.0760 -1.2030 0.6653 28027TIP3 H245591 1.213 6.382 1.323 -1.2855 0.0199 -0.9909 28028TIP3 OH245592 1.979 11.376 1.570 -0.4087 -0.2787 0.6149 28028TIP3 H145593 1.981 11.292 1.615 -0.1972 -1.4796 -1.4994 28028TIP3 H245594 2.059 11.378 1.518 -1.3715 0.2752 -0.9305 28029TIP3 OH245595 6.390 8.778 1.770 0.4623 0.0087 -0.2221 28029TIP3 H145596 6.345 8.759 1.852 -0.3658 -1.9432 -1.0819 28029TIP3 H245597 6.390 8.874 1.765 -0.9446 0.1303 1.2504 28030TIP3 OH245598 9.629 1.878 10.267 -0.1626 0.3069 0.1636 28030TIP3 H145599 9.561 1.813 10.283 0.2240 0.0445 0.7832 28030TIP3 H245600 9.617 1.943 10.336 -0.1535 0.5705 -0.0809 28031TIP3 OH245601 2.743 8.778 1.138 0.0382 0.5038 -0.3141 28031TIP3 H145602 2.684 8.806 1.068 -2.3360 0.1160 1.4450 28031TIP3 H245603 2.687 8.767 1.215 1.9154 -2.6245 0.7951 28032TIP3 OH245604 8.335 10.590 10.706 -0.2187 0.2133 -0.2274 28032TIP3 H145605 8.408 10.644 10.677 -0.6236 0.0371 -1.6745 28032TIP3 H245606 8.376 10.510 10.739 0.2773 0.3989 -0.3867 28033TIP3 OH245607 9.717 8.712 7.522 -0.4185 0.4842 -0.2339 28033TIP3 H145608 9.666 8.768 7.580 1.1192 -0.4628 2.1702 28033TIP3 H245609 9.774 8.772 7.474 -0.9438 1.2145 0.0437 28034TIP3 OH245610 2.248 9.163 0.455 0.0629 -1.0690 -0.1344 28034TIP3 H145611 2.215 9.073 0.457 0.3240 -1.1772 -0.5837 28034TIP3 H245612 2.339 9.155 0.485 -0.5839 -0.6316 2.1983 28035TIP3 OH245613 7.253 10.060 3.008 0.3156 0.6174 0.3641 28035TIP3 H145614 7.294 9.974 3.006 -2.0948 -0.6065 -1.4241 28035TIP3 H245615 7.316 10.118 2.967 1.8669 -0.3150 1.3363 28036TIP3 OH245616 9.104 9.575 2.352 -0.0894 0.1204 -0.0113 28036TIP3 H145617 9.142 9.549 2.268 0.6775 -0.5671 0.5303 28036TIP3 H245618 9.062 9.496 2.386 -1.7435 0.7819 -0.4344 28037TIP3 OH245619 4.279 8.827 1.107 -0.4945 0.1261 -0.1789 28037TIP3 H145620 4.275 8.740 1.067 0.0935 -0.1794 0.4103 28037TIP3 H245621 4.206 8.875 1.067 -1.8610 -1.1408 0.6582 28038TIP3 OH245622 6.720 2.876 0.118 -0.5085 -0.1837 -0.2467 28038TIP3 H145623 6.680 2.963 0.111 0.0275 0.0574 -0.4447 28038TIP3 H245624 6.788 2.876 0.051 -0.2002 -0.5876 0.0565 28039TIP3 OH245625 9.946 11.452 8.849 0.1539 0.0448 -0.5076 28039TIP3 H145626 10.017 11.515 8.864 -0.6357 1.2088 -1.5119 28039TIP3 H245627 9.875 11.480 8.906 -1.1197 1.6543 -2.7149 28040TIP3 OH245628 0.702 5.934 2.727 0.0585 0.2714 -0.4716 28040TIP3 H145629 0.624 5.979 2.761 -0.6210 -0.1120 -1.4746 28040TIP3 H245630 0.688 5.931 2.633 1.4687 0.4987 -0.6995 28041TIP3 OH245631 2.270 4.721 0.896 0.3637 0.1860 -0.2133 28041TIP3 H145632 2.246 4.649 0.954 2.9743 -0.1657 0.5942 28041TIP3 H245633 2.284 4.679 0.811 -1.2440 0.3182 -0.5640 28042TIP3 OH245634 2.262 2.387 10.468 -0.0349 0.4169 -0.1111 28042TIP3 H145635 2.317 2.344 10.533 2.7366 2.2197 -1.0814 28042TIP3 H245636 2.172 2.365 10.495 1.0201 -0.8006 2.9285 28043TIP3 OH245637 7.012 5.433 2.823 -0.0724 0.2877 0.2596 28043TIP3 H145638 7.063 5.485 2.885 3.1414 0.7169 -2.4125 28043TIP3 H245639 6.931 5.484 2.810 0.6193 1.8326 1.6284 28044TIP3 OH245640 8.663 10.143 9.695 -0.4231 -0.0661 0.7010 28044TIP3 H145641 8.671 10.063 9.644 -0.8513 0.5452 -0.3609 28044TIP3 H245642 8.709 10.209 9.642 -1.1376 0.6415 0.9477 28045TIP3 OH245643 0.029 10.083 9.682 -0.8056 -0.0465 0.0364 28045TIP3 H145644 0.117 10.056 9.653 -1.0185 -0.2061 -0.4807 28045TIP3 H245645 12.147 10.090 9.601 -1.4913 -0.7229 0.3985 28046TIP3 OH245646 8.416 2.047 8.734 -0.0077 -0.4321 0.2541 28046TIP3 H145647 8.461 1.999 8.664 0.2889 -0.2984 0.3491 28046TIP3 H245648 8.394 2.132 8.694 0.6783 -0.1351 0.4939 28047TIP3 OH245649 11.479 9.060 8.601 -0.1353 -0.1030 -0.4526 28047TIP3 H145650 11.494 8.966 8.613 -0.1040 -0.0587 -0.1365 28047TIP3 H245651 11.514 9.079 8.514 0.6914 -0.2104 -0.1541 28048TIP3 OH245652 6.014 11.691 3.809 0.2755 0.4543 -0.2329 28048TIP3 H145653 5.976 11.683 3.721 1.5727 0.8501 -0.8518 28048TIP3 H245654 6.102 11.656 3.800 0.6249 1.0347 0.7875 28049TIP3 OH245655 6.902 9.594 9.607 -0.3156 -0.6639 -0.4575 28049TIP3 H145656 6.871 9.588 9.698 -0.0028 2.1622 -0.0627 28049TIP3 H245657 6.995 9.569 9.612 -0.0233 0.4605 0.2453 28050TIP3 OH245658 8.846 1.209 8.514 -0.1254 0.7450 0.2576 28050TIP3 H145659 8.903 1.163 8.452 -0.7241 0.4737 -0.1102 28050TIP3 H245660 8.869 1.172 8.599 0.1417 0.5292 0.0961 28051TIP3 OH245661 0.866 10.653 0.982 -0.4280 0.3933 -0.4059 28051TIP3 H145662 0.934 10.594 1.014 0.8113 1.2375 -1.3685 28051TIP3 H245663 0.905 10.740 0.992 -0.9140 0.8238 -2.0259 28052TIP3 OH245664 7.561 4.372 9.483 0.6552 -0.1329 -0.7545 28052TIP3 H145665 7.523 4.456 9.510 0.5325 -0.4527 0.1211 28052TIP3 H245666 7.507 4.344 9.410 1.7092 1.3218 -2.1760 28053TIP3 OH245667 11.253 5.308 10.808 0.4867 0.0994 -0.1130 28053TIP3 H145668 11.184 5.261 10.762 0.1184 -0.0749 0.5899 28053TIP3 H245669 11.280 5.248 10.878 1.5157 0.0716 -0.5109 28054TIP3 OH245670 9.493 2.486 9.525 -0.3017 0.2261 0.0899 28054TIP3 H145671 9.566 2.439 9.484 -0.1277 1.5887 -1.2616 28054TIP3 H245672 9.435 2.417 9.558 1.4459 -0.8804 0.9533 28055TIP3 OH245673 0.478 5.028 2.601 -0.1655 0.2075 0.1316 28055TIP3 H145674 0.537 4.954 2.612 -1.1332 -0.4274 1.2817 28055TIP3 H245675 0.498 5.086 2.674 0.9232 1.3602 -1.0285 28056TIP3 OH245676 3.821 6.628 2.438 0.2459 -0.0308 0.0709 28056TIP3 H145677 3.886 6.598 2.373 -0.5914 0.6401 -1.1225 28056TIP3 H245678 3.747 6.568 2.427 0.2396 -0.1396 0.6808 28057TIP3 OH245679 6.148 2.223 8.140 -0.2324 0.2612 -0.5356 28057TIP3 H145680 6.211 2.160 8.104 1.0072 1.0345 0.2071 28057TIP3 H245681 6.149 2.207 8.234 -2.2157 -0.6336 -0.6292 28058TIP3 OH245682 0.220 3.737 6.702 -0.2975 0.5262 0.3679 28058TIP3 H145683 0.234 3.663 6.760 -0.5711 0.8036 0.7995 28058TIP3 H245684 0.135 3.773 6.729 0.8859 2.4267 1.7673 28059TIP3 OH245685 1.481 10.656 1.367 0.7003 0.1886 -0.0898 28059TIP3 H145686 1.440 10.571 1.380 1.7083 -0.6068 -1.7685 28059TIP3 H245687 1.417 10.719 1.401 -0.8321 -1.1349 -0.4092 28060TIP3 OH245688 0.765 6.458 3.913 -0.3916 0.0670 0.0940 28060TIP3 H145689 0.745 6.403 3.989 1.2897 1.7496 1.8694 28060TIP3 H245690 0.706 6.534 3.922 -1.2755 -0.4361 -1.1957 28061TIP3 OH245691 3.119 9.548 3.208 0.1245 -0.5169 0.2900 28061TIP3 H145692 3.082 9.616 3.265 -1.4508 -1.6215 0.6479 28061TIP3 H245693 3.213 9.563 3.210 -0.0638 0.6253 1.6864 28062TIP3 OH245694 1.645 9.468 8.257 0.2567 0.3365 0.4648 28062TIP3 H145695 1.731 9.429 8.271 0.4203 -0.3947 -2.0455 28062TIP3 H245696 1.655 9.521 8.178 -1.8637 -0.8030 -0.6677 28063TIP3 OH245697 4.055 4.990 3.700 -0.2829 0.2577 -0.0895 28063TIP3 H145698 3.991 4.950 3.759 -0.0011 -0.6088 -0.3561 28063TIP3 H245699 4.139 4.973 3.741 -0.1676 0.7451 -0.1186 28064TIP3 OH245700 3.511 7.060 10.299 0.8683 0.3148 -0.5253 28064TIP3 H145701 3.580 7.063 10.233 1.7406 0.7122 0.3816 28064TIP3 H245702 3.470 6.974 10.288 1.9217 -0.1791 -0.6725 28065TIP3 OH245703 2.977 10.408 10.889 -0.1074 -0.1759 -0.3594 28065TIP3 H145704 2.995 10.364 10.972 -0.5229 -0.1255 -0.2397 28065TIP3 H245705 3.003 10.345 10.822 1.5568 0.3220 -0.2010 28066TIP3 OH245706 6.103 8.751 9.166 0.6309 -0.7617 -0.2125 28066TIP3 H145707 6.141 8.699 9.237 0.4290 1.2454 1.4904 28066TIP3 H245708 6.108 8.841 9.198 -0.4720 0.1152 -2.3255 28067TIP3 OH245709 4.884 3.156 10.163 0.2866 0.1325 -0.3254 28067TIP3 H145710 4.914 3.206 10.087 0.4410 -1.0412 -1.0583 28067TIP3 H245711 4.965 3.130 10.208 0.4570 -2.4257 -1.9107 28068TIP3 OH245712 10.268 2.917 1.476 -0.3393 -0.3211 0.2636 28068TIP3 H145713 10.251 2.855 1.546 0.0767 0.4506 1.0602 28068TIP3 H245714 10.217 2.884 1.402 0.3083 -1.9202 0.4838 28069TIP3 OH245715 1.981 2.718 3.204 0.2153 1.1297 -0.6749 28069TIP3 H145716 1.944 2.770 3.275 0.6953 -0.7729 1.0730 28069TIP3 H245717 2.074 2.739 3.203 0.2696 0.9073 -0.4906 28070TIP3 OH245718 11.289 8.655 0.932 -0.1265 0.1402 0.2670 28070TIP3 H145719 11.370 8.705 0.946 -0.1938 0.4807 -0.5403 28070TIP3 H245720 11.301 8.611 0.848 -0.6507 -0.0678 0.2946 28071TIP3 OH245721 9.096 4.223 9.959 -0.2521 0.9837 0.4403 28071TIP3 H145722 9.110 4.317 9.967 -0.0204 0.8693 1.5854 28071TIP3 H245723 9.181 4.188 9.932 0.3370 0.8587 2.3454 28072TIP3 OH245724 5.306 8.894 2.800 -0.3873 -0.8216 -0.6056 28072TIP3 H145725 5.218 8.863 2.775 0.4425 -2.6378 -1.4652 28072TIP3 H245726 5.329 8.841 2.876 0.8305 -2.0208 -1.7481 28073TIP3 OH245727 0.979 11.530 2.237 -0.0833 -0.5003 -0.2752 28073TIP3 H145728 0.888 11.523 2.209 -0.1386 -0.2052 -0.1725 28073TIP3 H245729 0.997 11.624 2.238 0.4815 -0.5930 -1.1030 28074TIP3 OH245730 11.267 1.487 2.889 -0.1248 0.2226 -0.6376 28074TIP3 H145731 11.303 1.428 2.823 -0.7345 -0.0107 -0.7655 28074TIP3 H245732 11.186 1.520 2.850 -0.9518 -0.5915 0.3243 28075TIP3 OH245733 1.111 12.167 8.525 0.1949 0.1034 -0.2646 28075TIP3 H145734 1.072 0.086 8.533 0.1059 0.1213 -0.8879 28075TIP3 H245735 1.041 12.107 8.549 0.3763 0.2140 0.5771 28076TIP3 OH245736 0.961 8.614 8.680 0.5614 -0.0022 -0.6206 28076TIP3 H145737 1.015 8.651 8.611 1.2385 0.9128 0.3731 28076TIP3 H245738 0.981 8.667 8.758 -0.5368 -0.6911 0.1630 28077TIP3 OH245739 10.742 7.947 1.655 0.0978 0.3502 -0.3567 28077TIP3 H145740 10.785 8.032 1.643 0.4446 0.1473 -0.5687 28077TIP3 H245741 10.683 7.961 1.729 0.7373 0.5556 0.1296 28078TIP3 OH245742 10.212 0.298 7.758 -0.3299 0.2831 0.6498 28078TIP3 H145743 10.236 0.258 7.841 0.7054 1.0583 0.7533 28078TIP3 H245744 10.128 0.259 7.735 0.1214 -1.1148 1.2720 28079TIP3 OH245745 9.462 11.848 0.218 -0.3669 0.2648 -0.5778 28079TIP3 H145746 9.382 11.865 0.168 -0.6046 1.9102 0.2702 28079TIP3 H245747 9.511 11.931 0.213 -0.5226 0.5859 2.0672 28080TIP3 OH245748 7.068 1.096 0.797 -0.3014 0.1923 0.1267 28080TIP3 H145749 7.080 1.157 0.870 0.4065 0.6535 -0.3583 28080TIP3 H245750 6.993 1.042 0.822 0.7506 -0.5489 1.8095 28081TIP3 OH245751 11.318 0.945 8.688 -0.3984 -0.2288 0.6388 28081TIP3 H145752 11.381 1.013 8.711 0.7232 -0.4165 -1.6063 28081TIP3 H245753 11.253 0.991 8.634 -0.3952 -0.6610 0.2636 28082TIP3 OH245754 10.804 6.976 8.004 -0.1644 -0.1067 0.1282 28082TIP3 H145755 10.794 6.922 7.925 -1.1593 0.1982 0.0262 28082TIP3 H245756 10.760 6.926 8.073 2.4667 -1.3610 1.0187 28083TIP3 OH245757 9.678 0.970 10.683 0.4796 -0.2517 -0.0345 28083TIP3 H145758 9.633 0.955 10.766 -0.3539 0.9667 -0.2169 28083TIP3 H245759 9.611 1.012 10.628 1.0563 -0.8998 -1.2698 28084TIP3 OH245760 0.902 11.287 10.569 -0.1593 -0.1068 0.2373 28084TIP3 H145761 0.971 11.313 10.630 0.1428 0.8641 -0.4805 28084TIP3 H245762 0.939 11.212 10.522 -1.3519 -2.5421 2.8866 28085TIP3 OH245763 9.003 6.629 0.008 0.0313 -0.2768 -0.0679 28085TIP3 H145764 9.062 6.646 0.082 -1.1381 -1.1688 1.1180 28085TIP3 H245765 9.023 6.539 11.050 0.8316 0.2228 -1.2386 28086TIP3 OH245766 9.815 9.131 0.630 -0.2539 -0.8852 0.1963 28086TIP3 H145767 9.795 9.118 0.538 0.2298 0.1937 -0.0747 28086TIP3 H245768 9.764 9.063 0.675 1.1256 -2.8087 -0.9821 28087TIP3 OH245769 0.613 7.570 8.029 -0.3130 -0.2071 -0.5519 28087TIP3 H145770 0.685 7.539 8.084 -1.1234 -2.7490 -0.8221 28087TIP3 H245771 0.625 7.665 8.026 1.0873 -0.2128 2.1023 28088TIP3 OH245772 6.416 10.195 10.310 -0.1733 0.5907 0.0425 28088TIP3 H145773 6.489 10.153 10.264 0.4011 -0.5071 1.8482 28088TIP3 H245774 6.341 10.180 10.254 0.1857 -2.1771 0.1719 28089TIP3 OH245775 2.947 1.105 8.365 -0.2602 0.0778 0.2367 28089TIP3 H145776 2.896 1.162 8.422 0.1676 0.1425 0.5671 28089TIP3 H245777 2.907 1.113 8.279 -0.1103 0.9949 0.2448 28090TIP3 OH245778 11.359 4.286 1.147 -0.0545 -0.0508 0.0114 28090TIP3 H145779 11.444 4.323 1.172 0.6295 -1.0834 -0.7128 28090TIP3 H245780 11.295 4.336 1.198 0.9473 1.0755 0.2042 28091TIP3 OH245781 9.856 6.473 3.399 0.3371 -0.4966 -0.2455 28091TIP3 H145782 9.826 6.403 3.457 -0.1079 -0.4951 -0.4728 28091TIP3 H245783 9.793 6.474 3.327 0.9249 -0.5415 -0.7653 28092TIP3 OH245784 5.529 3.995 3.415 0.6403 -0.4847 -0.0774 28092TIP3 H145785 5.546 4.063 3.480 -3.4860 -1.7308 2.7254 28092TIP3 H245786 5.450 4.024 3.370 1.0960 -1.6004 -1.6892 28093TIP3 OH245787 0.203 3.877 10.752 -0.4464 -0.0704 -0.1352 28093TIP3 H145788 0.185 3.902 10.843 -0.9339 0.3203 -0.3306 28093TIP3 H245789 0.163 3.947 10.700 0.1313 -0.1104 -0.6459 28094TIP3 OH245790 11.293 10.177 1.374 -0.0652 0.5504 -0.0072 28094TIP3 H145791 11.198 10.168 1.368 -0.0124 0.5791 -1.0020 28094TIP3 H245792 11.307 10.259 1.421 -0.5471 1.9622 -2.2046 28095TIP3 OH245793 9.331 1.698 2.310 0.2410 0.1420 0.5379 28095TIP3 H145794 9.260 1.661 2.257 -0.5756 -0.0795 1.7374 28095TIP3 H245795 9.410 1.684 2.258 -0.2976 -1.6374 0.1417 28096TIP3 OH245796 1.613 1.943 0.622 0.1049 -0.7781 -0.6285 28096TIP3 H145797 1.641 1.912 0.535 0.2381 -2.2276 -0.0922 28096TIP3 H245798 1.517 1.935 0.620 0.2235 -3.2728 0.1861 28097TIP3 OH245799 9.059 10.393 9.500 -0.0611 -0.1790 -0.3895 28097TIP3 H145800 9.049 10.487 9.485 0.9505 -0.2278 -1.5735 28097TIP3 H245801 9.134 10.368 9.445 0.5781 -1.4155 0.9804 28098TIP3 OH245802 7.652 8.719 3.008 -0.1110 0.1497 -0.2612 28098TIP3 H145803 7.674 8.680 2.923 0.0983 1.1903 -0.6939 28098TIP3 H245804 7.664 8.813 2.996 1.0524 0.2440 1.2547 28099TIP3 OH245805 8.980 1.865 2.144 -0.3724 0.2042 -0.1619 28099TIP3 H145806 9.009 1.844 2.055 2.6504 0.2131 0.7163 28099TIP3 H245807 8.939 1.952 2.136 -1.6862 -0.4926 -1.7514 28100TIP3 OH245808 3.147 0.978 2.680 -0.9079 -0.0241 -0.5890 28100TIP3 H145809 3.067 0.927 2.665 -0.4840 -1.5331 1.7170 28100TIP3 H245810 3.122 1.042 2.747 0.2576 -1.9814 1.8590 28101TIP3 OH245811 7.760 7.551 5.179 -0.2073 0.0112 -0.2839 28101TIP3 H145812 7.689 7.495 5.210 1.0854 -1.3946 0.2686 28101TIP3 H245813 7.755 7.629 5.233 -2.8424 1.0793 -1.9129 28102TIP3 OH245814 6.855 1.020 2.335 -0.3946 0.4311 -0.0965 28102TIP3 H145815 6.917 1.086 2.302 2.3192 -1.3816 1.0326 28102TIP3 H245816 6.853 0.953 2.267 0.8344 -0.6366 0.8580 28103TIP3 OH245817 6.888 3.431 0.269 0.1975 -0.0128 -0.7162 28103TIP3 H145818 6.902 3.508 0.214 1.4147 0.2260 -0.0971 28103TIP3 H245819 6.801 3.399 0.243 0.0399 1.0545 -1.5902 28104TIP3 OH245820 0.655 8.359 7.582 0.0788 -0.1973 -0.2215 28104TIP3 H145821 0.666 8.453 7.573 0.8743 0.1025 2.6821 28104TIP3 H245822 0.744 8.325 7.586 -0.2007 -0.9717 -0.3814 28105TIP3 OH245823 3.380 4.783 1.194 -0.0925 0.4492 0.1324 28105TIP3 H145824 3.425 4.849 1.141 -0.2786 0.7081 0.2908 28105TIP3 H245825 3.311 4.748 1.137 -0.6554 1.1283 0.3810 28106TIP3 OH245826 8.649 10.165 1.986 -0.0356 -0.2430 -0.0235 28106TIP3 H145827 8.582 10.197 2.046 1.4898 1.1636 1.0071 28106TIP3 H245828 8.714 10.236 1.982 0.9185 -1.1436 -1.7511 28107TIP3 OH245829 1.468 3.183 0.796 0.3012 -0.0641 -0.0481 28107TIP3 H145830 1.376 3.173 0.819 0.6302 -0.3474 1.2257 28107TIP3 H245831 1.515 3.132 0.862 1.4169 0.7911 -0.1514 28108TIP3 OH245832 3.615 1.057 1.367 -0.0505 0.1344 0.3199 28108TIP3 H145833 3.652 1.020 1.286 0.0605 1.4341 -0.2442 28108TIP3 H245834 3.690 1.064 1.426 -0.1873 -1.1183 0.6845 28109TIP3 OH245835 5.638 7.320 7.951 0.2611 0.2163 -0.1696 28109TIP3 H145836 5.565 7.374 7.923 0.0736 -0.0205 -0.1373 28109TIP3 H245837 5.603 7.267 8.023 0.1437 -0.7064 -0.8891 28110TIP3 OH245838 5.007 10.086 9.723 0.6167 -0.3602 0.2297 28110TIP3 H145839 5.099 10.060 9.722 0.9689 0.6204 -2.7661 28110TIP3 H245840 4.965 10.022 9.780 2.7717 -2.2564 -0.1602 28111TIP3 OH245841 2.744 12.126 3.258 0.6986 -0.3301 -0.0797 28111TIP3 H145842 2.799 12.049 3.241 0.2045 -0.6520 -0.2385 28111TIP3 H245843 2.800 0.016 3.310 1.3450 -0.4497 -0.6351 28112TIP3 OH245844 4.610 1.142 10.723 0.0508 0.1014 -0.3620 28112TIP3 H145845 4.610 1.105 10.635 0.1185 0.0901 -0.3569 28112TIP3 H245846 4.557 1.221 10.715 1.2477 0.8921 -0.7455 28113TIP3 OH245847 1.075 2.393 0.477 -0.0474 -0.2506 -0.3952 28113TIP3 H145848 0.993 2.346 0.494 -0.3139 -0.4142 -1.9808 28113TIP3 H245849 1.143 2.338 0.517 -0.6475 -0.4045 0.4290 28114TIP3 OH245850 2.064 1.553 3.609 -0.0593 0.1962 0.1236 28114TIP3 H145851 2.070 1.551 3.704 0.6870 -0.0565 0.0777 28114TIP3 H245852 2.129 1.618 3.582 1.7703 -1.7072 -0.3324 28115TIP3 OH245853 0.480 11.412 7.470 0.3926 0.2203 0.2027 28115TIP3 H145854 0.553 11.408 7.407 -0.5472 -2.0463 -0.8710 28115TIP3 H245855 0.510 11.359 7.544 0.5457 0.8677 0.6138 28116TIP3 OH245856 0.806 0.710 10.139 -0.5115 -0.4650 0.2185 28116TIP3 H145857 0.780 0.618 10.143 -3.1127 0.1375 -0.8953 28116TIP3 H245858 0.778 0.747 10.223 -1.7608 -0.2118 -0.2807 28117TIP3 OH245859 10.069 7.903 10.180 -0.4351 -0.6166 -0.6446 28117TIP3 H145860 9.976 7.894 10.199 0.3226 -0.2505 4.5975 28117TIP3 H245861 10.090 7.993 10.206 1.6525 -1.2822 0.1767 28118TIP3 OH245862 7.158 11.254 8.858 -0.4310 0.0069 -0.1914 28118TIP3 H145863 7.155 11.349 8.870 1.6515 -0.0015 0.9432 28118TIP3 H245864 7.087 11.220 8.912 -0.6597 0.8705 0.0624 28119TIP3 OH245865 4.368 5.313 1.135 0.1721 -0.9167 0.1290 28119TIP3 H145866 4.370 5.225 1.174 -3.7858 -0.7616 1.0796 28119TIP3 H245867 4.349 5.371 1.209 -2.1439 0.0613 -1.1356 28120TIP3 OH245868 1.570 10.657 8.162 0.0693 -0.0860 -0.0924 28120TIP3 H145869 1.641 10.593 8.164 1.0240 0.9579 0.9489 28120TIP3 H245870 1.599 10.727 8.221 -2.0791 0.1152 0.8301 28121TIP3 OH245871 5.787 9.716 8.692 0.3023 -0.5798 0.1505 28121TIP3 H145872 5.746 9.766 8.763 -0.9496 0.8991 -1.5066 28121TIP3 H245873 5.728 9.643 8.677 0.5130 -0.8347 0.5306 28122TIP3 OH245874 3.046 4.654 8.874 -0.5179 0.2135 0.3226 28122TIP3 H145875 2.956 4.659 8.905 -0.2892 -0.3125 1.0894 28122TIP3 H245876 3.087 4.588 8.930 0.4393 0.7065 0.2180 28123TIP3 OH245877 3.779 1.097 6.947 0.8322 0.3168 -0.2408 28123TIP3 H145878 3.812 1.183 6.975 1.6457 0.0932 -0.4911 28123TIP3 H245879 3.856 1.051 6.916 0.6255 -0.9750 1.0420 28124TIP3 OH245880 8.817 9.462 8.981 -0.3767 0.7472 -0.1226 28124TIP3 H145881 8.833 9.437 8.890 0.0378 2.5861 -0.5835 28124TIP3 H245882 8.905 9.478 9.017 0.0290 -4.4727 2.1095 28125TIP3 OH245883 11.623 11.422 10.548 -0.1147 -0.2322 -0.2711 28125TIP3 H145884 11.687 11.474 10.596 0.8462 0.6887 -2.4346 28125TIP3 H245885 11.643 11.331 10.572 1.9352 0.0443 -0.7950 28126TIP3 OH245886 3.541 3.822 0.234 0.3998 0.2102 0.0151 28126TIP3 H145887 3.538 3.896 0.295 -0.5926 -0.8208 1.2583 28126TIP3 H245888 3.449 3.799 0.221 0.7248 -1.1323 0.0412 28127TIP3 OH245889 8.733 5.668 1.003 -0.0542 -0.2431 0.8849 28127TIP3 H145890 8.808 5.695 0.951 -0.2062 0.2579 0.9254 28127TIP3 H245891 8.658 5.673 0.943 0.1522 -2.2147 0.3959 28128TIP3 OH245892 10.372 9.079 0.151 -0.3009 -0.3483 0.1078 28128TIP3 H145893 10.429 9.128 0.210 0.5950 -2.2042 0.8813 28128TIP3 H245894 10.414 9.085 0.066 1.7734 -2.5766 0.8662 28129TIP3 OH245895 12.031 9.700 8.797 0.1648 -0.7295 -0.0781 28129TIP3 H145896 11.993 9.754 8.865 -0.3559 -2.0075 0.6742 28129TIP3 H245897 11.980 9.619 8.798 0.2715 -0.8660 -1.8483 28130TIP3 OH245898 11.038 7.219 6.416 -0.4443 -0.2499 0.2240 28130TIP3 H145899 11.111 7.243 6.359 -0.6431 -3.0875 -1.4296 28130TIP3 H245900 11.079 7.205 6.502 0.8901 -1.1689 -0.5178 28131TIP3 OH245901 10.228 1.561 1.278 -0.3515 -0.2786 -0.1371 28131TIP3 H145902 10.202 1.604 1.196 -1.4770 -0.5773 0.0391 28131TIP3 H245903 10.320 1.540 1.265 -0.0679 1.1425 -0.6766 28132TIP3 OH245904 3.204 9.715 7.878 -0.3657 -0.2823 -0.4544 28132TIP3 H145905 3.199 9.692 7.971 -0.8211 -0.0076 -0.4070 28132TIP3 H245906 3.165 9.803 7.873 -1.5661 -0.8302 -1.1007 28133TIP3 OH245907 1.645 2.958 8.087 0.3793 0.2922 -0.2220 28133TIP3 H145908 1.567 2.969 8.141 1.1886 -1.2001 1.3677 28133TIP3 H245909 1.615 2.909 8.010 -0.1297 -1.0787 0.8103 28134TIP3 OH245910 1.340 2.161 9.073 -0.1601 0.4632 -0.2343 28134TIP3 H145911 1.277 2.225 9.107 -0.4851 -0.4453 0.9449 28134TIP3 H245912 1.344 2.094 9.141 2.3306 0.6469 -0.1010 28135TIP3 OH245913 7.294 0.613 10.883 0.5024 -0.2827 -0.0441 28135TIP3 H145914 7.310 0.585 10.793 -1.1445 -0.6416 -0.2520 28135TIP3 H245915 7.358 0.564 10.935 1.6645 0.1405 -1.0169 28136TIP3 OH245916 10.456 3.811 1.112 0.2962 -0.4100 -0.2600 28136TIP3 H145917 10.365 3.827 1.138 0.9451 1.0289 1.3149 28136TIP3 H245918 10.493 3.763 1.186 0.7818 -1.1376 -0.9679 28137TIP3 OH245919 0.508 10.152 6.945 0.2752 -0.4943 -0.2990 28137TIP3 H145920 0.451 10.082 6.976 -0.7233 0.3435 -0.1918 28137TIP3 H245921 0.525 10.131 6.853 -0.2937 -0.6955 -0.3600 28138TIP3 OH245922 8.507 10.881 2.652 -0.3855 -0.6408 -0.0331 28138TIP3 H145923 8.460 10.881 2.736 -1.4964 -0.0447 -0.6208 28138TIP3 H245924 8.465 10.951 2.601 1.0496 -0.2068 -0.6696 28139TIP3 OH245925 9.148 2.211 2.811 0.4668 -0.9603 -0.3851 28139TIP3 H145926 9.054 2.196 2.821 0.1267 0.6095 -0.9412 28139TIP3 H245927 9.155 2.303 2.785 2.1267 -1.2008 -0.8904 28140TIP3 OH245928 3.054 8.526 8.598 -0.0557 0.4894 -0.2184 28140TIP3 H145929 3.146 8.505 8.610 -0.2244 -0.1378 0.0174 28140TIP3 H245930 3.020 8.540 8.687 -0.7073 -1.5666 -0.0982 28141TIP3 OH245931 2.109 6.555 1.521 0.4767 -0.6088 -0.5600 28141TIP3 H145932 2.014 6.560 1.531 0.5553 -0.1809 0.0144 28141TIP3 H245933 2.144 6.599 1.599 1.1352 2.1521 -2.3078 28142TIP3 OH245934 2.724 8.428 11.068 0.2492 0.9828 0.2163 28142TIP3 H145935 2.811 8.420 0.041 0.1128 0.3205 0.3863 28142TIP3 H245936 2.738 8.402 10.977 0.1051 0.2554 0.3999 28143TIP3 OH245937 9.627 4.155 0.437 1.0912 -0.0976 0.2728 28143TIP3 H145938 9.600 4.067 0.462 -0.3219 0.3796 0.5274 28143TIP3 H245939 9.669 4.191 0.515 1.6484 -0.5370 0.1743 28144TIP3 OH245940 11.280 1.702 1.442 0.0983 -0.3244 -0.1245 28144TIP3 H145941 11.313 1.784 1.480 0.9675 -1.8495 2.7258 28144TIP3 H245942 11.198 1.727 1.400 -1.3590 1.6226 3.3633 28145TIP3 OH245943 8.904 4.631 1.871 -0.1453 -0.3959 -0.5358 28145TIP3 H145944 8.861 4.602 1.791 0.0962 0.7389 -1.0954 28145TIP3 H245945 8.992 4.655 1.844 -0.8697 2.6248 -0.5175 28146TIP3 OH245946 8.772 10.913 8.720 -0.0942 0.1553 0.2563 28146TIP3 H145947 8.739 10.987 8.772 -0.3454 1.7949 -2.0817 28146TIP3 H245948 8.697 10.885 8.668 0.2260 -1.2791 0.5111 28147TIP3 OH245949 12.160 0.084 7.072 -0.7300 0.2006 -0.1818 28147TIP3 H145950 12.069 0.109 7.090 -0.6438 1.2917 -1.1420 28147TIP3 H245951 0.011 0.124 6.987 0.8097 0.4134 0.2352 28148TIP3 OH245952 5.400 3.711 10.624 0.3143 0.3979 -0.2683 28148TIP3 H145953 5.324 3.703 10.566 -0.1639 0.4698 0.3439 28148TIP3 H245954 5.416 3.805 10.629 -0.5387 0.5080 0.8416 28149TIP3 OH245955 10.507 9.908 9.975 -0.1359 0.2133 0.5641 28149TIP3 H145956 10.548 9.951 10.050 -2.4420 1.3842 1.2449 28149TIP3 H245957 10.438 9.853 10.013 0.8139 -1.8511 -0.5169 28150TIP3 OH245958 7.045 11.864 0.393 -0.1970 -0.5184 -0.5090 28150TIP3 H145959 7.014 11.920 0.322 1.1941 -0.0630 -0.7842 28150TIP3 H245960 6.998 11.894 0.470 1.7788 2.3173 -0.2458 28151TIP3 OH245961 2.223 5.784 1.377 0.4107 0.4256 0.4197 28151TIP3 H145962 2.256 5.771 1.288 -0.6015 1.0560 -0.0557 28151TIP3 H245963 2.147 5.841 1.367 -0.3694 -0.3673 1.5803 28152TIP3 OH245964 8.711 9.014 10.219 -0.3036 0.1297 0.6227 28152TIP3 H145965 8.782 9.067 10.255 -1.2178 0.6510 1.7252 28152TIP3 H245966 8.642 9.077 10.197 -0.4630 -0.3742 -0.3625 28153TIP3 OH245967 3.890 2.550 2.196 0.1187 0.0335 0.4041 28153TIP3 H145968 3.900 2.587 2.284 0.3258 1.4850 -0.2054 28153TIP3 H245969 3.879 2.626 2.139 -1.2167 -0.9219 -0.6897 28154TIP3 OH245970 0.773 6.875 9.848 -0.1584 -0.3126 -0.4397 28154TIP3 H145971 0.731 6.803 9.801 0.4094 -1.3757 0.6095 28154TIP3 H245972 0.799 6.936 9.781 0.5311 -1.7192 -1.5060 28155TIP3 OH245973 2.956 5.843 9.365 -0.0385 -0.5920 -0.0072 28155TIP3 H145974 2.916 5.785 9.301 -1.0090 0.5134 -0.4455 28155TIP3 H245975 3.050 5.831 9.353 -0.2133 -1.1674 -0.9160 28156TIP3 OH245976 8.598 7.447 10.857 -0.0498 0.6170 -0.2776 28156TIP3 H145977 8.670 7.510 10.866 0.1535 0.2775 0.5399 28156TIP3 H245978 8.528 7.497 10.814 0.0946 1.4148 0.3867 28157TIP3 OH245979 5.019 0.270 10.611 0.3615 0.4994 -0.1071 28157TIP3 H145980 5.098 0.311 10.576 1.7438 -0.5005 1.6302 28157TIP3 H245981 5.036 0.176 10.604 -0.6828 0.2726 0.2521 28158TIP3 OH245982 4.518 10.015 2.021 0.2207 -0.2776 -0.1009 28158TIP3 H145983 4.477 10.094 2.057 0.3593 0.4189 -1.4092 28158TIP3 H245984 4.554 9.970 2.098 1.6594 1.8143 0.5447 28159TIP3 OH245985 10.438 4.012 8.642 0.6088 -0.1726 -0.5401 28159TIP3 H145986 10.445 4.033 8.735 0.6102 0.4014 -0.6682 28159TIP3 H245987 10.402 3.923 8.641 2.7548 -1.1012 0.0458 28160TIP3 OH245988 7.446 7.140 0.421 0.7027 0.2218 0.5134 28160TIP3 H145989 7.463 7.148 0.515 -1.0154 -0.1900 0.8841 28160TIP3 H245990 7.383 7.068 0.414 0.0196 0.9301 -0.8657 28161TIP3 OH245991 10.802 1.687 9.847 -0.1178 0.3014 0.7404 28161TIP3 H145992 10.720 1.727 9.875 -0.3151 0.3321 0.1315 28161TIP3 H245993 10.850 1.672 9.928 0.6573 3.2235 0.9032 28162TIP3 OH245994 5.330 9.934 3.390 0.3717 0.2519 0.2317 28162TIP3 H145995 5.268 9.985 3.339 -2.0142 -0.0647 2.6051 28162TIP3 H245996 5.369 9.873 3.326 -1.3041 0.8731 -1.4725 28163TIP3 OH245997 2.789 1.793 3.394 -0.2063 -0.1777 -0.0068 28163TIP3 H145998 2.743 1.837 3.322 -0.5640 2.0515 1.4914 28163TIP3 H245999 2.867 1.846 3.409 1.0399 -1.8711 -0.1260 28164TIP3 OH246000 9.504 3.995 0.911 0.5299 0.1048 0.2965 28164TIP3 H146001 9.526 4.013 1.003 1.5511 -1.7469 0.4534 28164TIP3 H246002 9.487 4.082 0.874 0.7646 0.9601 2.0551 28165TIP3 OH246003 10.189 7.120 3.633 -0.1189 0.5050 0.0545 28165TIP3 H146004 10.151 7.205 3.612 -2.3309 -1.0400 -3.2324 28165TIP3 H246005 10.266 7.113 3.576 0.3460 0.4925 0.6803 28166TIP3 OH246006 11.016 6.682 1.143 -1.2099 -0.6678 0.5946 28166TIP3 H146007 11.054 6.769 1.151 0.0904 -1.2392 0.7381 28166TIP3 H246008 11.012 6.666 1.049 -2.5364 -0.0151 0.5068 28167TIP3 OH246009 1.258 10.114 1.854 0.9556 0.1647 -0.2857 28167TIP3 H146010 1.198 10.040 1.868 0.4118 0.5374 -0.6303 28167TIP3 H246011 1.273 10.148 1.942 0.9398 -0.1497 -0.1589 28168TIP3 OH246012 8.184 9.879 0.063 0.5401 -0.1694 -0.4901 28168TIP3 H146013 8.189 9.971 0.087 -1.3259 -0.0151 -0.5093 28168TIP3 H246014 8.155 9.835 0.144 0.1184 -0.5290 -0.8268 28169TIP3 OH246015 8.145 6.995 2.392 -0.2668 0.0458 -0.0226 28169TIP3 H146016 8.063 7.044 2.403 -1.1711 -1.0099 -1.6219 28169TIP3 H246017 8.117 6.910 2.359 1.5118 -0.2724 -0.7959 28170TIP3 OH246018 6.221 7.542 3.116 0.5524 0.0141 -0.0650 28170TIP3 H146019 6.132 7.538 3.152 0.2773 0.8200 -0.6163 28170TIP3 H246020 6.260 7.619 3.158 1.1025 -0.5060 0.3954 28171TIP3 OH246021 11.673 10.578 0.476 0.6878 -0.1253 -0.2341 28171TIP3 H146022 11.738 10.568 0.406 -0.0102 -2.0815 -0.6645 28171TIP3 H246023 11.606 10.513 0.456 -2.6086 3.1195 -1.0263 28172TIP3 OH246024 10.812 3.593 8.948 0.4445 -0.0130 0.0868 28172TIP3 H146025 10.876 3.659 8.974 1.6323 -1.2546 0.3937 28172TIP3 H246026 10.843 3.561 8.863 0.0287 -0.3675 0.0633 28173TIP3 OH246027 7.117 4.443 9.898 -0.1041 -0.0109 -0.5300 28173TIP3 H146028 7.060 4.506 9.855 0.1242 0.8994 0.4288 28173TIP3 H246029 7.189 4.430 9.837 0.2478 1.3000 -0.4315 28174TIP3 OH246030 2.071 0.233 3.168 -0.2365 -0.0945 0.1342 28174TIP3 H146031 2.097 0.153 3.123 -0.1875 0.0723 -0.1359 28174TIP3 H246032 2.053 0.205 3.258 -0.0279 -0.3722 0.0908 28175TIP3 OH246033 2.684 3.666 8.625 0.0200 -0.3036 0.1536 28175TIP3 H146034 2.657 3.681 8.715 1.2078 -1.0342 0.6478 28175TIP3 H246035 2.602 3.650 8.578 -0.5493 -0.7114 1.2545 28176TIP3 OH246036 9.318 4.465 9.682 -0.1638 0.4184 -0.1080 28176TIP3 H146037 9.363 4.422 9.609 -0.5063 -1.8384 0.9078 28176TIP3 H246038 9.228 4.476 9.650 -0.3987 -0.8678 0.0325 28177TIP3 OH246039 5.809 12.001 3.133 0.0251 0.2432 -0.7810 28177TIP3 H146040 5.732 11.962 3.092 -0.3964 0.3265 -0.0914 28177TIP3 H246041 5.786 12.008 3.226 0.8575 0.2921 -0.5681 28178TIP3 OH246042 5.466 7.050 0.162 0.2130 -0.1931 -0.0138 28178TIP3 H146043 5.498 6.960 0.167 -0.7037 -0.4924 0.9623 28178TIP3 H246044 5.518 7.098 0.227 1.0136 0.0958 -0.8538 28179TIP3 OH246045 2.701 3.749 9.536 0.0806 0.4985 0.1925 28179TIP3 H146046 2.692 3.654 9.521 -0.8354 0.6812 -0.5443 28179TIP3 H246047 2.772 3.775 9.477 -0.6967 0.5092 -0.7666 28180TIP3 OH246048 8.260 1.597 8.674 0.1697 -0.0186 0.1153 28180TIP3 H146049 8.170 1.565 8.678 -0.0679 0.6227 -0.0294 28180TIP3 H246050 8.260 1.661 8.604 1.1721 -1.3304 -1.1541 28181TIP3 OH246051 11.389 9.579 8.252 0.1544 0.6299 -0.0941 28181TIP3 H146052 11.423 9.554 8.338 1.1761 -1.7584 -1.1120 28181TIP3 H246053 11.464 9.570 8.193 -1.2093 -0.8086 -1.7138 28182TIP3 OH246054 9.901 2.073 6.952 0.9165 0.0331 0.0231 28182TIP3 H146055 9.904 1.981 6.925 3.2292 0.5669 -1.8297 28182TIP3 H246056 9.808 2.090 6.970 -0.4608 -1.3344 -4.6090 28183TIP3 OH246057 11.293 1.431 9.439 0.2231 -0.1561 0.7370 28183TIP3 H146058 11.371 1.487 9.437 -1.3909 2.5272 3.5057 28183TIP3 H246059 11.307 1.374 9.515 0.4881 -1.3593 -0.1969 28184TIP3 OH246060 7.327 3.777 1.376 0.4223 -0.0003 0.2243 28184TIP3 H146061 7.259 3.724 1.333 1.0128 -1.0237 0.5267 28184TIP3 H246062 7.382 3.808 1.304 0.1813 0.0502 0.0602 28185TIP3 OH246063 7.338 6.708 3.753 0.6190 0.1090 -0.3547 28185TIP3 H146064 7.336 6.763 3.832 1.4356 0.3684 -0.5072 28185TIP3 H246065 7.368 6.767 3.684 1.9088 -0.6205 -0.4415 28186TIP3 OH246066 3.410 11.433 0.787 -0.0421 -0.1343 -0.2296 28186TIP3 H146067 3.337 11.372 0.788 1.5589 -2.1922 2.0496 28186TIP3 H246068 3.486 11.380 0.764 1.5524 0.7025 2.6523 28187TIP3 OH246069 9.515 1.819 7.347 0.2156 0.2177 0.8913 28187TIP3 H146070 9.480 1.795 7.261 -1.6892 2.0984 1.0423 28187TIP3 H246071 9.596 1.867 7.328 0.0344 0.2503 0.1695 28188TIP3 OH246072 10.007 9.745 9.861 -0.5378 0.5462 0.6378 28188TIP3 H146073 9.924 9.774 9.900 -1.0936 -0.9752 0.6430 28188TIP3 H246074 10.022 9.806 9.789 -0.4956 2.2096 1.9829 28189TIP3 OH246075 11.947 7.076 10.385 -0.0108 -0.0157 0.2636 28189TIP3 H146076 11.865 7.118 10.408 1.4707 2.7968 0.8497 28189TIP3 H246077 12.010 7.106 10.451 1.3130 -2.9846 0.5399 28190TIP3 OH246078 3.938 6.574 10.890 0.0861 -0.5502 0.1416 28190TIP3 H146079 3.915 6.611 10.976 -2.5880 -1.0907 -0.2362 28190TIP3 H246080 3.995 6.500 10.910 -0.3022 -0.5242 1.4507 28191TIP3 OH246081 11.049 9.728 0.184 -0.4091 0.2540 -0.1121 28191TIP3 H146082 10.966 9.766 0.156 -1.1722 -1.5961 -0.4716 28191TIP3 H246083 11.074 9.781 0.260 -0.6680 2.3456 -1.4040 28192TIP3 OH246084 7.475 0.960 10.443 0.0360 0.0359 -0.1993 28192TIP3 H146085 7.464 0.890 10.379 0.1282 -0.6424 0.5116 28192TIP3 H246086 7.522 0.919 10.516 -0.0773 0.7870 0.3088 28193TIP3 OH246087 11.431 0.488 9.292 -0.2391 0.3744 -0.2962 28193TIP3 H146088 11.433 0.449 9.205 0.0077 1.0596 -0.6087 28193TIP3 H246089 11.479 0.570 9.282 -1.5437 1.2236 0.1005 28194TIP3 OH246090 4.218 10.537 3.431 0.1333 -0.4113 0.4262 28194TIP3 H146091 4.228 10.485 3.512 -1.6971 -0.3357 0.7309 28194TIP3 H246092 4.174 10.477 3.370 -0.2397 0.1652 0.1292 28195TIP3 OH246093 11.977 2.644 9.463 0.0465 -0.0223 0.2803 28195TIP3 H146094 11.897 2.697 9.463 -0.2555 -0.2813 -2.5919 28195TIP3 H246095 12.047 2.708 9.451 -0.0433 -0.0198 -0.2666 28196TIP3 OH246096 2.926 9.360 9.642 -0.6408 0.0868 0.2838 28196TIP3 H146097 2.850 9.360 9.699 0.3802 -0.2504 1.7196 28196TIP3 H246098 2.918 9.279 9.591 -0.3134 -0.9396 1.7874 28197TIP3 OH246099 4.058 10.429 1.588 0.3327 -0.7332 -0.5045 28197TIP3 H146100 3.992 10.497 1.606 1.1913 0.0658 -0.2579 28197TIP3 H246101 4.032 10.355 1.642 -0.5121 -0.5260 -0.6201 28198TIP3 OH246102 12.125 2.370 0.270 -0.4870 0.8771 -0.3187 28198TIP3 H146103 12.099 2.362 0.179 -0.1024 -1.4869 -0.2738 28198TIP3 H246104 12.114 2.463 0.290 -1.6676 1.2495 -2.4224 28199TIP3 OH246105 5.128 3.893 2.872 0.0278 0.0263 0.6496 28199TIP3 H146106 5.110 3.927 2.784 2.3116 0.2381 0.1930 28199TIP3 H246107 5.053 3.921 2.925 -2.7344 -2.2536 -1.6734 28200TIP3 OH246108 8.748 5.506 9.732 -0.6810 -0.0859 0.0091 28200TIP3 H146109 8.656 5.478 9.727 -0.6508 -0.0962 -0.5524 28200TIP3 H246110 8.797 5.436 9.688 -0.2735 -0.6308 1.2794 28201TIP3 OH246111 0.461 1.206 10.751 -0.6554 -0.0322 -0.0679 28201TIP3 H146112 0.509 1.123 10.757 -1.9623 -0.9247 -1.1346 28201TIP3 H246113 0.450 1.234 10.842 0.6089 -0.5374 0.2594 28202TIP3 OH246114 8.032 11.643 0.846 0.4154 -0.8578 -0.6881 28202TIP3 H146115 8.070 11.721 0.886 -2.1813 -0.4798 1.2476 28202TIP3 H246116 7.965 11.676 0.787 1.9688 -1.5691 -2.9916 28203TIP3 OH246117 4.179 8.364 2.565 -0.3079 -0.5451 0.0446 28203TIP3 H146118 4.233 8.435 2.529 -0.5449 -0.7436 -0.7201 28203TIP3 H246119 4.102 8.363 2.509 -0.8153 -0.6804 0.7442 28204TIP3 OH246120 5.276 1.354 0.296 0.3680 -0.4589 -1.1862 28204TIP3 H146121 5.220 1.431 0.304 0.1591 -0.7248 0.1300 28204TIP3 H246122 5.218 1.280 0.313 0.6849 -0.8712 -1.8788 28205TIP3 OH246123 12.084 9.405 1.400 -0.1223 0.0484 0.1189 28205TIP3 H146124 12.102 9.490 1.440 0.6575 -1.4592 3.2706 28205TIP3 H246125 12.001 9.378 1.438 -0.3157 -0.6579 -0.7816 28206TIP3 OH246126 5.387 11.733 2.256 0.0123 -0.5706 0.1971 28206TIP3 H146127 5.455 11.666 2.246 0.7095 0.0009 0.9429 28206TIP3 H246128 5.341 11.708 2.337 2.1267 1.3740 2.1266 28207TIP3 OH246129 3.169 7.957 1.568 -0.2688 -0.2552 0.9944 28207TIP3 H146130 3.180 7.897 1.642 0.5082 -0.6296 0.5807 28207TIP3 H246131 3.083 7.934 1.532 0.0731 -1.1965 0.7670 28208TIP3 OH246132 11.609 5.060 7.786 -0.3932 0.1130 -0.0488 28208TIP3 H146133 11.633 4.974 7.752 0.7996 0.4573 -0.1386 28208TIP3 H246134 11.623 5.054 7.880 -0.6711 0.0975 -0.0079 28209TIP3 OH246135 8.949 3.827 9.259 -0.1605 0.1822 0.4561 28209TIP3 H146136 9.030 3.781 9.235 0.4172 -0.7464 3.6553 28209TIP3 H246137 8.973 3.920 9.257 0.6453 -0.0179 0.2827 28210TIP3 OH246138 11.779 0.063 7.322 0.1273 0.0370 -0.4758 28210TIP3 H146139 11.802 0.062 7.229 0.6189 -2.6335 -0.4105 28210TIP3 H246140 11.718 12.158 7.333 0.1602 0.2232 1.3120 28211TIP3 OH246141 1.665 4.902 10.137 -0.2917 -0.0827 0.1824 28211TIP3 H146142 1.736 4.892 10.201 -0.2349 1.8067 0.4913 28211TIP3 H246143 1.654 4.815 10.100 2.7908 -0.3202 -0.5000 28212TIP3 OH246144 6.575 7.110 0.078 -0.2938 -0.4238 0.1371 28212TIP3 H146145 6.564 7.204 0.090 2.7151 0.1028 -0.2298 28212TIP3 H246146 6.631 7.083 0.151 0.1192 -1.6089 -0.5817 28213TIP3 OH246147 0.664 7.945 0.650 0.2055 0.0592 -0.3066 28213TIP3 H146148 0.590 7.935 0.710 1.3182 0.7599 1.2759 28213TIP3 H246149 0.658 7.869 0.592 -0.3630 -1.2458 1.3555 28214TIP3 OH246150 2.071 1.180 9.533 0.1335 0.2275 -0.2103 28214TIP3 H146151 2.135 1.221 9.476 0.2684 0.2765 -0.0269 28214TIP3 H246152 2.051 1.097 9.491 -2.6244 1.8178 -2.3738 28215TIP3 OH246153 8.882 5.708 9.301 -0.0334 0.3142 0.1229 28215TIP3 H146154 8.975 5.728 9.305 0.4861 -1.5770 -1.2925 28215TIP3 H246155 8.877 5.612 9.302 -1.8175 0.2986 -1.7453 28216TIP3 OH246156 1.119 10.139 0.606 0.1170 0.4938 0.2043 28216TIP3 H146157 1.156 10.227 0.599 1.2662 0.0645 0.5497 28216TIP3 H246158 1.070 10.140 0.689 2.5003 0.0288 1.7257 28217TIP3 OH246159 3.078 7.659 7.922 0.6859 -0.1543 0.1559 28217TIP3 H146160 3.150 7.664 7.860 -1.7799 0.0716 -2.9340 28217TIP3 H246161 3.022 7.734 7.899 -0.4829 -0.2066 2.5354 28218TIP3 OH246162 4.801 4.644 0.609 0.5626 0.0748 -0.4430 28218TIP3 H146163 4.866 4.700 0.652 -0.8148 2.6813 -1.5358 28218TIP3 H246164 4.729 4.638 0.671 1.3402 -1.9205 0.3292 28219TIP3 OH246165 10.824 2.749 10.496 0.2188 0.6525 0.2759 28219TIP3 H146166 10.777 2.667 10.510 1.5768 -0.0527 0.9181 28219TIP3 H246167 10.778 2.813 10.551 -1.4144 0.5887 -0.9327 28220TIP3 OH246168 11.259 7.135 3.400 -0.2702 0.5810 0.0984 28220TIP3 H146169 11.198 7.063 3.417 -1.4302 1.5499 0.2046 28220TIP3 H246170 11.219 7.184 3.328 1.1498 0.4194 -0.8421 28221TIP3 OH246171 0.068 9.340 1.157 0.1811 -0.2471 -0.2391 28221TIP3 H146172 0.157 9.360 1.128 1.2424 -0.6417 2.4657 28221TIP3 H246173 0.048 9.408 1.222 -0.8266 -1.1242 0.3933 28222TIP3 OH246174 6.322 9.906 2.768 -0.0734 0.2891 0.0325 28222TIP3 H146175 6.305 9.999 2.758 -2.4442 -0.1294 -0.4231 28222TIP3 H246176 6.236 9.865 2.762 1.0352 -2.0563 -1.2151 28223TIP3 OH246177 4.250 0.903 7.783 -0.1967 -0.0400 -0.6760 28223TIP3 H146178 4.330 0.927 7.736 0.8868 -0.4837 0.8545 28223TIP3 H246179 4.204 0.843 7.725 -0.0527 1.1751 -2.1010 28224TIP3 OH246180 11.881 11.247 0.474 -0.3910 0.2563 -0.0729 28224TIP3 H146181 11.959 11.194 0.490 -1.1231 -0.5643 0.8590 28224TIP3 H246182 11.877 11.255 0.379 0.3700 -0.3923 -0.1699 28225TIP3 OH246183 6.588 6.413 10.797 -0.7993 -0.3296 0.1006 28225TIP3 H146184 6.645 6.406 10.874 -0.5552 -1.0035 -0.1353 28225TIP3 H246185 6.627 6.482 10.744 -0.2664 -0.7073 -0.0038 28226TIP3 OH246186 6.055 5.279 7.867 -0.1549 -0.0721 0.4014 28226TIP3 H146187 6.104 5.249 7.944 1.5044 2.1598 0.3356 28226TIP3 H246188 5.964 5.284 7.897 -0.0261 -2.0932 1.2649 28227TIP3 OH246189 6.262 0.096 9.860 -0.1240 0.4255 0.1167 28227TIP3 H146190 6.285 0.096 9.767 0.7951 0.2826 0.3274 28227TIP3 H246191 6.341 0.064 9.904 -1.0112 -0.8732 0.8434 28228TIP3 OH246192 0.786 2.545 10.608 0.5071 -0.1511 0.2632 28228TIP3 H146193 0.727 2.546 10.533 1.7985 2.1478 -0.8066 28228TIP3 H246194 0.730 2.567 10.682 -0.4354 -0.6119 -0.2912 28229TIP3 OH246195 1.118 0.162 2.951 -0.1388 -0.3576 0.4267 28229TIP3 H146196 1.187 0.227 2.945 1.6497 -2.2488 -0.4529 28229TIP3 H246197 1.156 0.090 3.001 -1.6739 -1.2397 0.4117 28230TIP3 OH246198 4.190 12.037 2.733 -0.2136 -0.2316 0.3576 28230TIP3 H146199 4.207 12.122 2.773 -1.1896 -0.3812 1.1247 28230TIP3 H246200 4.170 11.979 2.806 -1.3746 -0.6728 -0.2842 28231TIP3 OH246201 9.361 1.413 10.406 0.5056 0.0182 0.2791 28231TIP3 H146202 9.306 1.348 10.363 -0.0842 -0.0674 1.1463 28231TIP3 H246203 9.427 1.362 10.452 0.4621 0.0646 0.3925 28232TIP3 OH246204 11.907 9.142 10.640 0.2386 0.4893 -0.3684 28232TIP3 H146205 11.931 9.169 10.729 0.5597 -3.2001 0.8395 28232TIP3 H246206 11.990 9.141 10.592 0.7304 -1.0804 0.4453 28233TIP3 OH246207 10.763 1.599 8.459 -0.2273 0.3040 0.2682 28233TIP3 H146208 10.762 1.508 8.489 -1.4072 0.1090 -0.3317 28233TIP3 H246209 10.792 1.594 8.368 -1.2247 0.4105 -0.0716 28234TIP3 OH246210 8.828 0.060 7.166 0.0462 -0.1897 0.5470 28234TIP3 H146211 8.892 12.157 7.158 0.4732 0.2994 -0.5046 28234TIP3 H246212 8.875 0.139 7.140 -0.7515 0.3168 0.5840 28235TIP3 OH246213 8.118 2.223 10.845 -0.1983 0.3829 -0.2743 28235TIP3 H146214 8.130 2.295 10.907 -0.5945 0.1392 0.0873 28235TIP3 H246215 8.051 2.255 10.784 -0.1459 0.4425 -0.3007 28236TIP3 OH246216 8.606 2.485 0.907 0.6453 0.1319 -0.0761 28236TIP3 H146217 8.698 2.510 0.910 0.1650 2.2710 -1.2045 28236TIP3 H246218 8.558 2.568 0.900 -1.4268 -0.8710 1.1641 28237TIP3 OH246219 9.824 0.998 2.508 -0.3641 0.5337 -0.4257 28237TIP3 H146220 9.827 0.903 2.514 -1.7326 0.5194 0.6160 28237TIP3 H246221 9.872 1.028 2.585 -0.9316 0.6408 -0.0989 28238TIP3 OH246222 11.095 0.349 0.059 0.3052 -0.8351 0.0149 28238TIP3 H146223 11.085 0.338 0.154 -0.0741 -0.0388 0.0761 28238TIP3 H246224 11.110 0.442 0.047 1.3338 -1.0748 -0.6385 28239TIP3 OH246225 0.678 3.241 2.400 0.1937 -0.3593 -0.1395 28239TIP3 H146226 0.718 3.161 2.434 1.2768 0.8846 1.7014 28239TIP3 H246227 0.587 3.237 2.429 0.7202 -0.0631 1.7037 28240TIP3 OH246228 11.317 9.745 1.518 -0.1396 0.0207 -0.4073 28240TIP3 H146229 11.330 9.671 1.577 -0.3978 0.1750 -0.1532 28240TIP3 H246230 11.371 9.815 1.555 0.7730 -0.2909 -1.1217 28241TIP3 OH246231 11.505 3.840 10.201 0.1708 0.1530 0.2303 28241TIP3 H146232 11.426 3.876 10.160 2.3741 3.6941 -1.3917 28241TIP3 H246233 11.498 3.864 10.293 -0.0500 1.7518 -0.1736 28242TIP3 OH246234 8.972 0.856 8.148 0.1499 0.5071 0.1510 28242TIP3 H146235 8.969 0.869 8.053 -1.5769 -0.3018 0.0678 28242TIP3 H246236 9.065 0.842 8.167 0.3461 -1.1771 -1.6864 28243TIP3 OH246237 1.960 7.576 7.884 0.3193 0.1542 0.9671 28243TIP3 H146238 2.035 7.521 7.909 -0.0073 -0.9711 -0.4159 28243TIP3 H246239 1.899 7.567 7.957 -0.0608 -2.0222 0.4519 28244TIP3 OH246240 3.229 3.337 2.550 -0.2561 0.1831 -0.6507 28244TIP3 H146241 3.159 3.338 2.615 0.1657 0.5604 -0.1986 28244TIP3 H246242 3.190 3.377 2.472 -0.1245 1.7341 0.0433 28245TIP3 OH246243 10.407 4.654 1.012 -0.2625 -0.1174 -0.0478 28245TIP3 H146244 10.335 4.599 1.043 -0.6030 0.6550 0.5705 28245TIP3 H246245 10.438 4.700 1.090 1.8353 -1.4373 -0.0299 28246TIP3 OH246246 10.840 9.804 3.883 -0.0758 0.5364 0.0437 28246TIP3 H146247 10.745 9.815 3.887 -0.0856 1.2793 -1.5643 28246TIP3 H246248 10.857 9.723 3.932 -1.8452 -1.0720 -1.8533 28247TIP3 OH246249 6.721 9.136 7.801 0.4553 0.2921 0.3889 28247TIP3 H146250 6.634 9.119 7.839 1.1855 0.3070 2.1626 28247TIP3 H246251 6.759 9.049 7.789 0.4664 0.3128 0.2712 28248TIP3 OH246252 4.379 4.225 1.132 -0.8205 0.3100 -0.4806 28248TIP3 H146253 4.327 4.272 1.197 -0.3676 -0.9024 0.8000 28248TIP3 H246254 4.440 4.291 1.099 -0.6149 0.8050 0.8258 28249TIP3 OH246255 7.389 2.988 0.812 -0.0194 0.2053 -0.4989 28249TIP3 H146256 7.442 2.909 0.818 -0.6947 -0.3141 -1.1745 28249TIP3 H246257 7.324 2.968 0.744 -2.4575 -0.0249 1.7244 28250TIP3 OH246258 8.497 7.354 0.234 0.4662 -0.6069 0.0615 28250TIP3 H146259 8.560 7.424 0.214 1.7907 -0.8816 2.7552 28250TIP3 H246260 8.495 7.351 0.330 -1.4149 -2.6651 0.0336 28251TIP3 OH246261 10.864 9.053 10.824 -0.1319 -0.5685 -0.8010 28251TIP3 H146262 10.817 8.970 10.831 -0.1574 -0.4616 0.7109 28251TIP3 H246263 10.797 9.120 10.830 0.0100 -0.4372 -0.6529 28252TIP3 OH246264 7.814 3.805 3.959 0.8225 -0.0880 0.4322 28252TIP3 H146265 7.869 3.735 3.995 2.4292 1.2699 0.7630 28252TIP3 H246266 7.726 3.784 3.989 1.2986 -1.8016 0.7662 28253TIP3 OH246267 3.284 7.797 3.480 0.3124 0.0131 -0.1733 28253TIP3 H146268 3.291 7.868 3.544 0.9078 -0.3531 0.1750 28253TIP3 H246269 3.219 7.738 3.518 -1.8582 1.3999 -1.4821 28254TIP3 OH246270 9.685 1.793 8.536 -0.4579 -0.3358 0.4448 28254TIP3 H146271 9.742 1.809 8.461 1.4305 1.6694 2.1807 28254TIP3 H246272 9.679 1.698 8.542 -0.2259 -0.5426 -1.8839 28255TIP3 OH246273 6.367 12.006 0.100 -0.1134 0.2859 0.2197 28255TIP3 H146274 6.438 12.048 0.148 0.5433 -2.1820 1.5793 28255TIP3 H246275 6.302 11.985 0.167 -0.1312 -1.3381 -0.2648 28256TIP3 OH246276 3.088 2.543 2.216 -0.6927 0.0461 0.6386 28256TIP3 H146277 3.115 2.583 2.133 0.8127 1.0681 1.5757 28256TIP3 H246278 3.020 2.481 2.191 -1.0567 1.1132 -1.2306 28257TIP3 OH246279 4.936 8.332 9.792 -0.1873 0.1258 -0.2608 28257TIP3 H146280 4.944 8.427 9.790 -0.0320 0.1824 1.2952 28257TIP3 H246281 4.862 8.315 9.850 -1.2715 -0.6954 -1.8250 28258TIP3 OH246282 7.908 3.741 8.598 -0.7882 0.4264 -0.3977 28258TIP3 H146283 7.989 3.715 8.553 0.2863 0.7632 1.2668 28258TIP3 H246284 7.919 3.834 8.615 -1.1629 0.2998 0.5625 28259TIP3 OH246285 6.221 3.228 10.529 -0.2387 -0.4275 0.1162 28259TIP3 H146286 6.172 3.266 10.601 -1.5690 -1.7591 -0.0452 28259TIP3 H246287 6.296 3.186 10.571 -1.5274 -2.0583 0.8981 28260TIP3 OH246288 11.578 8.457 10.424 0.2534 -0.4756 -0.3716 28260TIP3 H146289 11.596 8.543 10.463 -0.1799 -0.7081 0.3619 28260TIP3 H246290 11.564 8.476 10.331 0.9522 0.1371 -0.3653 28261TIP3 OH246291 1.219 0.826 0.515 -0.0931 0.3449 0.6476 28261TIP3 H146292 1.256 0.741 0.537 -1.5532 0.0404 2.0837 28261TIP3 H246293 1.265 0.852 0.435 0.6182 -1.6188 0.3735 28262TIP3 OH246294 8.828 6.089 2.668 -0.0574 -0.5204 0.6515 28262TIP3 H146295 8.844 6.163 2.609 1.3274 -1.2036 0.1259 28262TIP3 H246296 8.915 6.058 2.692 -0.5072 -3.1780 -0.6730 28263TIP3 OH246297 4.912 11.435 1.058 0.5026 -0.8985 0.5668 28263TIP3 H146298 4.904 11.488 0.978 1.3434 -1.3296 0.1801 28263TIP3 H246299 4.949 11.494 1.122 0.6912 -0.7993 0.3674 28264TIP3 OH246300 10.452 10.284 1.948 0.7500 0.5895 -0.1041 28264TIP3 H146301 10.531 10.250 1.988 -0.2758 -0.6383 0.9553 28264TIP3 H246302 10.449 10.242 1.862 1.4004 0.9046 -0.2900 28265TIP3 OH246303 4.119 1.361 0.690 -0.7025 -0.1454 0.4585 28265TIP3 H146304 4.093 1.370 0.598 0.7328 -3.4389 -0.4378 28265TIP3 H246305 4.214 1.377 0.689 -0.7882 0.4672 1.5131 28266TIP3 OH246306 3.507 9.459 0.773 -0.2041 0.8247 0.3485 28266TIP3 H146307 3.511 9.391 0.839 0.3377 0.3097 -0.2059 28266TIP3 H246308 3.507 9.541 0.823 0.2283 0.4469 0.9792 28267TIP3 OH246309 11.962 10.244 1.042 -0.1672 -0.3569 -0.2930 28267TIP3 H146310 11.877 10.212 1.071 -0.6990 -1.1171 -2.4868 28267TIP3 H246311 11.947 10.335 1.017 0.6229 0.8030 2.8906 28268TIP3 OH246312 3.193 0.338 7.152 -0.0109 0.0758 -0.2152 28268TIP3 H146313 3.181 0.261 7.096 -0.0079 0.6360 -0.9920 28268TIP3 H246314 3.286 0.358 7.145 0.1433 -0.3208 0.6163 28269TIP3 OH246315 2.964 11.064 1.166 0.6942 -0.5970 0.5759 28269TIP3 H146316 3.052 11.078 1.130 0.3764 0.9815 0.3490 28269TIP3 H246317 2.943 11.146 1.211 -1.5245 -0.1096 -1.2089 28270TIP3 OH246318 8.737 3.682 4.434 -0.0104 0.3205 -0.2670 28270TIP3 H146319 8.659 3.633 4.407 -0.2843 1.5145 -1.7608 28270TIP3 H246320 8.751 3.745 4.364 2.7833 -0.3407 -0.4031 28271TIP3 OH246321 7.771 4.223 0.199 0.2743 -0.0147 -0.0535 28271TIP3 H146322 7.745 4.180 0.281 -0.4449 1.3273 0.4421 28271TIP3 H246323 7.837 4.286 0.224 -0.6514 1.1014 -0.3323 28272TIP3 OH246324 8.042 5.656 9.020 -0.0754 -0.5331 -0.2488 28272TIP3 H146325 8.051 5.563 9.042 -2.5585 -0.6891 0.4537 28272TIP3 H246326 8.067 5.701 9.101 0.0510 -0.6374 -0.2277 28273TIP3 OH246327 8.140 9.776 10.644 -0.5495 -0.2526 0.2321 28273TIP3 H146328 8.067 9.755 10.586 0.0125 -0.7666 -0.3101 28273TIP3 H246329 8.209 9.714 10.619 0.1931 0.4534 0.4898 28274TIP3 OH246330 3.493 5.178 1.272 0.1834 -0.1385 -0.9106 28274TIP3 H146331 3.526 5.122 1.202 -2.4523 -0.0079 -2.4302 28274TIP3 H246332 3.398 5.179 1.258 -0.1866 2.0046 1.1143 28275TIP3 OH246333 2.617 0.582 4.157 -0.1242 0.7260 -0.4297 28275TIP3 H146334 2.647 0.642 4.089 -0.3828 -0.3551 -1.5254 28275TIP3 H246335 2.693 0.571 4.215 -0.7110 3.8331 1.1437 28276TIP3 OH246336 9.752 2.168 8.911 0.0628 0.5190 -0.3683 28276TIP3 H146337 9.796 2.182 8.995 0.0697 0.4492 -0.3601 28276TIP3 H246338 9.770 2.077 8.889 1.3362 0.9513 -1.1932 28277TIP3 OH246339 10.226 1.989 1.731 -0.2596 0.0826 0.3400 28277TIP3 H146340 10.306 1.949 1.765 -0.1589 0.1023 0.1276 28277TIP3 H246341 10.156 1.928 1.756 0.1168 -1.3833 -1.8560 28278TIP3 OH246342 2.611 0.262 0.754 -0.3264 0.0292 -0.6658 28278TIP3 H146343 2.631 0.235 0.664 -0.7909 -1.5179 -0.3251 28278TIP3 H246344 2.523 0.299 0.750 -1.1320 -1.7994 -0.5414 28279TIP3 OH246345 9.553 11.205 8.002 -0.1817 -0.3403 0.1579 28279TIP3 H146346 9.496 11.132 8.025 -0.1348 0.3313 2.7794 28279TIP3 H246347 9.494 11.269 7.962 -0.9793 -0.3473 1.2570 28280TIP3 OH246348 1.369 0.024 9.057 0.6362 -0.5150 0.3161 28280TIP3 H146349 1.431 0.096 9.046 -1.4833 1.5413 0.7914 28280TIP3 H246350 1.345 12.167 8.968 -1.3122 2.0267 -0.0135 28281TIP3 OH246351 7.642 7.283 8.420 -0.0600 -0.1152 -0.4754 28281TIP3 H146352 7.690 7.237 8.488 -1.6725 -0.8651 0.2119 28281TIP3 H246353 7.670 7.240 8.338 1.7743 0.6986 -0.3325 28282TIP3 OH246354 6.825 8.508 9.314 -0.4592 -0.0139 -0.3663 28282TIP3 H146355 6.800 8.443 9.380 0.1234 -2.6392 -2.5348 28282TIP3 H246356 6.746 8.561 9.302 -1.4603 -1.2535 0.4491 28283TIP3 OH246357 8.658 4.820 0.447 0.1935 -0.4918 0.3582 28283TIP3 H146358 8.740 4.786 0.412 0.0782 -0.4885 0.0789 28283TIP3 H246359 8.608 4.847 0.370 0.2519 0.2377 0.5669 28284TIP3 OH246360 11.906 10.541 10.032 -0.2407 0.2135 -0.4857 28284TIP3 H146361 11.939 10.630 10.043 -0.6868 0.4171 -0.7500 28284TIP3 H246362 11.981 10.491 10.002 0.0354 0.4797 -0.2457 28285TIP3 OH246363 8.353 0.263 1.111 -0.0509 -0.1525 -0.1434 28285TIP3 H146364 8.382 0.295 1.026 -0.3277 1.4656 0.3415 28285TIP3 H246365 8.290 0.327 1.142 -0.8691 -1.3382 0.7717 28286TIP3 OH246366 9.629 4.590 1.761 -0.3312 -0.1586 0.4262 28286TIP3 H146367 9.708 4.641 1.741 -0.7806 0.2451 -0.3581 28286TIP3 H246368 9.641 4.562 1.852 -0.6478 2.4454 1.3579 28287TIP3 OH246369 5.392 9.030 9.524 -0.2724 -0.5005 1.0874 28287TIP3 H146370 5.306 9.041 9.482 -0.3320 0.1142 1.3658 28287TIP3 H246371 5.440 9.109 9.501 0.8831 -1.5964 -0.5823 28288TIP3 OH246372 2.221 4.991 0.527 -0.1119 0.2374 0.3672 28288TIP3 H146373 2.244 4.900 0.512 1.6016 0.8292 -1.1005 28288TIP3 H246374 2.217 5.000 0.622 0.1674 -1.2553 0.5433 28289TIP3 OH246375 1.630 1.782 2.818 0.3464 0.0799 0.6763 28289TIP3 H146376 1.603 1.871 2.840 0.6667 0.5804 -0.8380 28289TIP3 H246377 1.701 1.793 2.755 -1.6813 -1.1675 -2.0638 28290TIP3 OH246378 0.145 6.956 2.579 0.3468 -0.3616 0.1783 28290TIP3 H146379 0.220 7.006 2.547 -0.4451 -0.8056 -2.6080 28290TIP3 H246380 0.174 6.865 2.579 0.2745 -0.3888 0.5974 28291TIP3 OH246381 10.593 6.891 1.193 0.3587 0.4756 0.0111 28291TIP3 H146382 10.683 6.898 1.160 0.9775 1.1480 1.6737 28291TIP3 H246383 10.582 6.799 1.214 0.3794 0.2565 -0.9268 28292TIP3 OH246384 10.594 10.188 10.837 -0.1365 0.8270 -0.0233 28292TIP3 H146385 10.549 10.254 10.784 -0.8828 0.0763 -0.3594 28292TIP3 H246386 10.625 10.235 10.914 -2.0207 1.2682 0.5022 28293TIP3 OH246387 7.412 9.688 9.820 0.0621 -0.0385 0.1747 28293TIP3 H146388 7.346 9.669 9.887 0.7842 -1.9111 0.4393 28293TIP3 H246389 7.362 9.703 9.740 -0.7514 -4.0847 -0.2745 28294TIP3 OH246390 2.476 11.911 3.908 -0.4883 0.0757 -0.0067 28294TIP3 H146391 2.473 11.886 4.000 4.1129 -0.9799 0.0880 28294TIP3 H246392 2.525 11.993 3.907 -0.1061 -0.1360 -1.5500 28295TIP3 OH246393 9.026 4.298 2.854 -0.1590 -0.3812 -0.3156 28295TIP3 H146394 8.977 4.267 2.930 0.3982 -1.6956 -0.4611 28295TIP3 H246395 9.094 4.232 2.841 0.5914 0.5268 -1.1435 28296TIP3 OH246396 4.532 8.651 10.944 -0.2433 -0.1053 -0.0062 28296TIP3 H146397 4.611 8.603 10.920 0.0349 0.3746 -0.0693 28296TIP3 H246398 4.480 8.653 10.863 0.3496 0.8502 -0.3797 28297TIP3 OH246399 4.323 11.811 2.852 -0.5710 0.0586 0.3492 28297TIP3 H146400 4.365 11.725 2.856 0.8779 0.6664 -0.8270 28297TIP3 H246401 4.240 11.799 2.898 0.3873 -1.4955 1.7952 28298TIP3 OH246402 0.474 7.970 7.257 0.2123 0.0647 0.6229 28298TIP3 H146403 0.411 8.032 7.221 0.9609 -0.6124 -2.0655 28298TIP3 H246404 0.552 8.022 7.276 -0.2554 0.4585 1.5469 28299TIP3 OH246405 8.859 8.534 10.538 -0.6822 0.4873 0.7212 28299TIP3 H146406 8.825 8.465 10.481 1.2661 0.2810 -0.2526 28299TIP3 H246407 8.904 8.595 10.479 1.4026 0.2610 1.9736 28300TIP3 OH246408 5.771 3.775 9.754 -0.0680 0.3483 0.0574 28300TIP3 H146409 5.802 3.713 9.821 -1.4921 0.2229 0.6274 28300TIP3 H246410 5.757 3.857 9.802 1.8287 1.1643 -0.6993 28301TIP3 OH246411 1.246 4.641 10.661 -0.4490 0.1027 0.0249 28301TIP3 H146412 1.171 4.700 10.650 -1.7284 -1.2339 1.0957 28301TIP3 H246413 1.275 4.656 10.750 0.0779 0.0701 -0.1404 28302TIP3 OH246414 1.838 0.662 1.120 -0.4397 -0.3635 -0.4640 28302TIP3 H146415 1.833 0.566 1.118 1.4098 -0.5116 -0.2041 28302TIP3 H246416 1.786 0.690 1.046 1.6523 -1.7816 -2.6421 28303TIP3 OH246417 0.359 11.350 7.220 0.2015 0.3602 0.3898 28303TIP3 H146418 0.314 11.266 7.226 0.1695 0.4251 1.2676 28303TIP3 H246419 0.393 11.364 7.309 -1.1665 2.0421 0.6804 28304TIP3 OH246420 5.094 4.821 9.892 -0.8292 -0.4654 -0.2500 28304TIP3 H146421 5.035 4.800 9.965 -0.3359 -0.8089 0.0522 28304TIP3 H246422 5.154 4.747 9.888 0.4558 0.5041 0.3340 28305TIP3 OH246423 1.993 6.791 2.551 -0.1350 -0.2992 0.3376 28305TIP3 H146424 1.996 6.712 2.604 -1.2400 -0.6118 -0.0263 28305TIP3 H246425 1.990 6.863 2.614 -0.4627 -0.6177 0.6919 28306TIP3 OH246426 11.511 5.597 10.096 -0.1271 0.0196 -0.4597 28306TIP3 H146427 11.508 5.689 10.122 -0.3848 -0.2427 0.4854 28306TIP3 H246428 11.553 5.552 10.169 0.4694 -0.5488 -1.1331 28307TIP3 OH246429 10.623 4.632 3.002 -0.5363 -0.5625 0.0341 28307TIP3 H146430 10.529 4.622 2.985 -0.5937 1.4283 -1.1563 28307TIP3 H246431 10.665 4.609 2.919 0.0105 -1.1493 0.4675 28308TIP3 OH246432 10.280 0.678 1.441 -0.0475 -0.2553 -0.0454 28308TIP3 H146433 10.230 0.598 1.424 -0.6935 -0.2344 1.5135 28308TIP3 H246434 10.332 0.656 1.519 0.9375 0.3523 -0.5213 28309TIP3 OH246435 2.678 5.741 1.998 -0.2925 0.3193 0.0334 28309TIP3 H146436 2.756 5.693 1.972 -0.5869 0.0318 -0.3451 28309TIP3 H246437 2.633 5.683 2.059 -0.2538 0.4513 0.1901 28310TIP3 OH246438 10.040 2.432 8.381 0.0273 0.0740 0.6202 28310TIP3 H146439 10.031 2.385 8.298 1.4493 0.1502 0.3976 28310TIP3 H246440 10.055 2.363 8.446 -0.5176 0.0507 0.7200 28311TIP3 OH246441 1.228 5.629 8.241 0.5121 0.0696 0.1256 28311TIP3 H146442 1.246 5.715 8.278 -1.9400 0.5909 0.2736 28311TIP3 H246443 1.306 5.577 8.260 1.1236 1.5975 2.0820 28312TIP3 OH246444 4.033 0.216 10.524 -0.6425 -0.0784 -0.4643 28312TIP3 H146445 4.039 0.310 10.542 -0.8440 -0.1621 0.0640 28312TIP3 H246446 4.011 0.211 10.431 1.0992 0.3470 -0.9258 28313TIP3 OH246447 7.529 11.449 10.901 -0.4078 0.8256 0.8201 28313TIP3 H146448 7.466 11.400 10.953 0.4654 0.1052 1.2205 28313TIP3 H246449 7.514 11.421 10.811 -0.3892 0.3517 0.9654 28314TIP3 OH246450 0.500 7.054 10.113 0.2361 0.2778 0.0476 28314TIP3 H146451 0.561 7.062 10.186 0.8461 -1.0090 -0.2874 28314TIP3 H246452 0.509 7.136 10.065 1.3132 0.3280 0.3092 28315TIP3 OH246453 4.412 9.644 2.137 0.2119 0.0240 -0.1774 28315TIP3 H146454 4.432 9.732 2.168 -0.4943 0.6576 -1.4828 28315TIP3 H246455 4.366 9.656 2.054 0.8262 -1.5957 -0.8053 28316TIP3 OH246456 7.697 10.901 9.359 0.0906 -0.0206 0.3825 28316TIP3 H146457 7.788 10.873 9.369 -0.2930 -1.6637 -0.3690 28316TIP3 H246458 7.695 10.947 9.275 0.1198 -0.5115 0.1100 28317TIP3 OH246459 10.513 3.313 0.407 0.4429 -0.0815 0.7728 28317TIP3 H146460 10.586 3.254 0.427 1.2957 0.6809 -0.0160 28317TIP3 H246461 10.488 3.349 0.492 1.2241 -0.0805 1.0140 28318TIP3 OH246462 3.044 9.955 10.352 -0.1480 -0.0953 -0.4342 28318TIP3 H146463 2.995 10.038 10.358 2.6481 1.5601 2.2649 28318TIP3 H246464 3.118 9.975 10.294 0.9124 -0.4424 0.7643 28319TIP3 OH246465 1.638 9.357 7.368 0.5197 0.1911 -0.1676 28319TIP3 H146466 1.712 9.413 7.392 0.2914 0.2023 0.5306 28319TIP3 H246467 1.561 9.411 7.384 0.3468 0.1874 -0.9136 28320TIP3 OH246468 6.951 1.642 9.634 0.0790 0.1293 -0.0889 28320TIP3 H146469 6.921 1.712 9.692 3.3917 0.4854 1.3897 28320TIP3 H246470 6.874 1.587 9.620 -1.8848 2.4202 1.1034 28321TIP3 OH246471 10.371 7.724 3.009 0.4315 -0.0125 0.3135 28321TIP3 H146472 10.319 7.644 2.996 0.0075 0.2608 0.3085 28321TIP3 H246473 10.461 7.696 2.993 0.1909 -0.2816 -0.6588 28322TIP3 OH246474 9.212 11.561 7.724 -1.5657 -0.3756 0.0166 28322TIP3 H146475 9.171 11.601 7.800 1.2547 -0.1253 1.5516 28322TIP3 H246476 9.168 11.601 7.649 -2.7905 1.2120 1.5019 28323TIP3 OH246477 6.776 1.907 2.835 -0.1296 -0.0220 -0.0486 28323TIP3 H146478 6.858 1.957 2.840 -0.2344 0.0457 1.2525 28323TIP3 H246479 6.800 1.828 2.786 0.6915 0.0640 0.1927 28324TIP3 OH246480 6.112 9.510 8.380 -0.1275 0.1833 0.4964 28324TIP3 H146481 6.196 9.474 8.351 -0.3301 -0.2097 0.3804 28324TIP3 H246482 6.052 9.488 8.309 -0.7349 -1.2008 1.3961 28325TIP3 OH246483 9.904 5.604 1.061 -0.3242 0.3239 0.1305 28325TIP3 H146484 9.890 5.595 1.155 0.2585 -1.1078 0.1028 28325TIP3 H246485 9.982 5.659 1.054 -0.6036 0.7667 0.4708 28326TIP3 OH246486 2.261 7.170 8.473 0.1278 -0.1930 -0.0017 28326TIP3 H146487 2.304 7.125 8.401 1.5457 1.5110 -0.2856 28326TIP3 H246488 2.314 7.149 8.550 0.3854 0.4110 -0.0114 28327TIP3 OH246489 7.573 0.533 2.268 -0.3433 -0.1820 0.0448 28327TIP3 H146490 7.608 0.540 2.357 -1.6552 1.1781 0.4828 28327TIP3 H246491 7.544 0.621 2.246 -0.9842 -0.7079 -1.3390 28328TIP3 OH246492 6.996 3.715 9.885 0.5893 -0.1796 -0.0306 28328TIP3 H146493 7.027 3.783 9.825 -0.1837 0.2119 0.0106 28328TIP3 H246494 7.024 3.745 9.971 3.0861 -1.4876 -0.2672 28329TIP3 OH246495 0.840 6.786 8.385 0.4832 0.3327 0.2092 28329TIP3 H146496 0.805 6.847 8.450 0.0048 -0.4061 0.6435 28329TIP3 H246497 0.842 6.701 8.429 -0.2005 -0.2569 -0.8597 28330TIP3 OH246498 5.767 4.235 10.635 0.4254 -0.5533 -0.0667 28330TIP3 H146499 5.767 4.209 10.727 -0.0876 -1.3537 -0.2915 28330TIP3 H246500 5.799 4.158 10.588 -2.8819 -1.5675 -0.9258 28331TIP3 OH246501 5.709 7.683 9.314 -0.2581 0.3676 0.0095 28331TIP3 H146502 5.700 7.688 9.409 -1.5269 1.3563 -0.1346 28331TIP3 H246503 5.734 7.772 9.288 -0.6185 0.2837 -0.6352 28332TIP3 OH246504 0.344 7.970 7.591 -0.1191 -0.5205 0.0270 28332TIP3 H146505 0.370 8.051 7.547 0.0149 -0.9674 -0.7251 28332TIP3 H246506 0.293 7.922 7.526 -0.1855 -1.0537 0.4631 28333TIP3 OH246507 7.298 6.190 0.544 0.5624 0.6616 -0.3247 28333TIP3 H146508 7.345 6.126 0.597 -0.8423 -0.0578 0.0905 28333TIP3 H246509 7.345 6.272 0.559 0.7057 0.3047 1.3785 28334TIP3 OH246510 10.982 2.870 0.262 0.3372 -0.0343 0.4149 28334TIP3 H146511 10.999 2.849 0.170 0.5862 0.8446 0.2462 28334TIP3 H246512 10.894 2.836 0.278 -0.4179 1.2938 -0.6525 28335TIP3 OH246513 12.134 2.039 10.370 -0.2432 0.2913 0.6486 28335TIP3 H146514 0.043 2.021 10.423 1.2699 3.7913 -0.0745 28335TIP3 H246515 12.061 2.034 10.432 0.6186 -2.0671 1.5729 28336TIP3 OH246516 3.801 4.355 4.238 0.0711 0.1025 -0.6556 28336TIP3 H146517 3.865 4.405 4.187 -1.6854 2.5156 -0.7145 28336TIP3 H246518 3.725 4.348 4.181 -1.0863 0.7835 0.7070 28337TIP3 OH246519 4.432 6.090 8.306 -0.1000 0.1499 0.3402 28337TIP3 H146520 4.381 6.095 8.387 2.9296 -0.3444 2.4338 28337TIP3 H246521 4.433 5.997 8.285 3.3103 -0.5418 2.8160 28338TIP3 OH246522 5.803 7.151 2.601 -0.4501 -0.0588 -0.0158 28338TIP3 H146523 5.811 7.234 2.649 0.2589 -0.1187 -0.0189 28338TIP3 H246524 5.807 7.177 2.509 -1.0975 -0.0156 -0.0363 28339TIP3 OH246525 4.444 9.244 0.210 -0.0533 0.1402 0.0527 28339TIP3 H146526 4.472 9.335 0.198 0.7100 0.0862 1.2696 28339TIP3 H246527 4.470 9.200 0.129 -2.1246 1.3607 -1.3726 28340TIP3 OH246528 5.168 6.176 9.681 -0.1410 0.4726 -0.0859 28340TIP3 H146529 5.193 6.267 9.693 0.7102 0.1766 0.4542 28340TIP3 H246530 5.233 6.141 9.620 0.4613 -0.1711 0.9160 28341TIP3 OH246531 11.593 5.423 1.790 -0.6621 -0.3713 -1.0234 28341TIP3 H146532 11.667 5.411 1.850 -1.8497 -0.5760 0.4601 28341TIP3 H246533 11.612 5.505 1.745 0.2330 -0.1820 -0.3315 28342TIP3 OH246534 0.707 1.676 8.029 0.1015 -0.5057 0.3033 28342TIP3 H146535 0.764 1.707 7.959 0.4525 1.3326 1.3416 28342TIP3 H246536 0.618 1.690 7.995 0.2593 1.1769 0.5064 28343TIP3 OH246537 5.303 6.058 2.755 0.4046 -0.3128 0.3711 28343TIP3 H146538 5.349 6.011 2.824 1.2775 0.1782 0.1340 28343TIP3 H246539 5.316 6.004 2.677 -2.0393 -1.7951 0.8664 28344TIP3 OH246540 11.906 5.351 10.504 -0.4492 0.0179 -0.5316 28344TIP3 H146541 11.894 5.406 10.581 -2.7273 -1.2654 0.1169 28344TIP3 H246542 11.840 5.282 10.513 0.2325 -1.0436 -2.8769 28345TIP3 OH246543 6.766 2.868 9.099 0.0913 -0.7205 0.1633 28345TIP3 H146544 6.801 2.790 9.141 -0.5854 -0.8237 0.5517 28345TIP3 H246545 6.800 2.941 9.151 -0.4998 -0.8337 0.7158 28346TIP3 OH246546 11.255 8.410 10.089 0.2466 0.0525 -0.2964 28346TIP3 H146547 11.201 8.474 10.135 -0.2828 -0.3461 -0.3478 28346TIP3 H246548 11.227 8.325 10.124 0.6854 -0.1744 -0.4839 28347TIP3 OH246549 11.904 0.271 1.538 0.3331 0.0329 -0.4018 28347TIP3 H146550 11.996 0.272 1.566 0.7316 1.3120 -1.6667 28347TIP3 H246551 11.908 0.287 1.444 -1.1879 -0.2651 -0.5351 28348TIP3 OH246552 0.974 7.834 7.079 -0.1873 0.6114 -0.3265 28348TIP3 H146553 1.065 7.862 7.073 -0.2520 0.6067 -1.6566 28348TIP3 H246554 0.979 7.739 7.088 -0.0518 0.7063 0.7645 28349TIP3 OH246555 4.759 8.463 7.293 0.1402 0.4222 -0.2039 28349TIP3 H146556 4.697 8.475 7.365 0.8645 0.9773 0.3354 28349TIP3 H246557 4.841 8.437 7.336 0.7741 1.4371 -0.7643 28350TIP3 OH246558 6.555 0.502 10.607 0.1375 0.5381 0.2375 28350TIP3 H146559 6.607 0.487 10.528 -0.5234 2.5420 -0.6281 28350TIP3 H246560 6.559 0.418 10.654 1.0188 -0.5288 -1.6176 28351TIP3 OH246561 11.329 7.964 8.170 -0.0427 -0.2306 0.1400 28351TIP3 H146562 11.335 7.873 8.199 0.9303 -0.2963 -0.2514 28351TIP3 H246563 11.409 7.979 8.120 0.3478 1.1828 1.1526 28352TIP3 OH246564 4.946 6.922 7.518 0.2610 -0.0985 0.3155 28352TIP3 H146565 4.911 6.951 7.603 -0.7446 1.5675 -0.6183 28352TIP3 H246566 4.899 6.976 7.454 2.7808 0.4622 -1.1596 28353TIP3 OH246567 9.169 3.099 1.568 -0.1070 0.2448 -0.1891 28353TIP3 H146568 9.114 3.126 1.495 -0.3783 0.5799 0.1351 28353TIP3 H246569 9.210 3.018 1.538 -1.4582 -0.4969 -0.0954 28354TIP3 OH246570 11.529 8.334 10.077 -0.4911 -0.2106 0.2880 28354TIP3 H146571 11.504 8.242 10.080 -0.0948 -0.3065 2.8400 28354TIP3 H246572 11.446 8.381 10.075 -0.7706 -0.6165 1.5910 28355TIP3 OH246573 8.349 2.309 2.851 0.3650 0.3853 -0.0965 28355TIP3 H146574 8.333 2.337 2.941 0.3987 -1.1163 0.3973 28355TIP3 H246575 8.421 2.366 2.822 1.2451 0.0349 1.2756 28356TIP3 OH246576 1.239 9.037 3.469 -0.2781 0.4286 -0.2089 28356TIP3 H146577 1.212 8.964 3.413 2.8896 0.8137 -2.5302 28356TIP3 H246578 1.293 8.996 3.537 0.5040 0.4399 -0.8053 28357TIP3 OH246579 0.816 0.038 0.685 0.0770 0.4126 0.3837 28357TIP3 H146580 0.853 12.159 0.759 -0.0443 -1.1857 -0.5113 28357TIP3 H246581 0.810 0.129 0.714 0.4590 -0.0887 2.1406 28358TIP3 OH246582 2.249 11.336 9.719 0.1182 0.6180 -0.2039 28358TIP3 H146583 2.164 11.377 9.702 0.1560 0.8835 0.2429 28358TIP3 H246584 2.261 11.275 9.646 -0.1372 1.0907 -0.6450 28359TIP3 OH246585 3.185 10.539 0.974 -0.1353 0.0270 -0.0155 28359TIP3 H146586 3.156 10.593 0.900 -0.0568 0.4062 0.2289 28359TIP3 H246587 3.194 10.451 0.937 0.5838 0.3461 -0.6386 28360TIP3 OH246588 8.075 3.225 8.699 -1.1869 0.2555 0.2608 28360TIP3 H146589 8.081 3.136 8.665 0.3199 -1.3862 4.2428 28360TIP3 H246590 7.982 3.237 8.719 -1.4616 -0.2146 -0.6635 28361TIP3 OH246591 4.683 1.441 2.251 -0.0015 -0.3746 -0.3105 28361TIP3 H146592 4.707 1.444 2.344 -2.9779 1.7816 0.5656 28361TIP3 H246593 4.648 1.353 2.238 1.0741 -0.9295 0.4045 28362TIP3 OH246594 7.735 1.912 2.829 -0.5427 0.1520 0.0713 28362TIP3 H146595 7.743 1.929 2.735 0.6876 1.1276 0.3275 28362TIP3 H246596 7.808 1.854 2.849 -0.1548 0.8168 0.6145 28363TIP3 OH246597 1.357 9.014 9.106 -0.2416 -0.4737 0.6274 28363TIP3 H146598 1.354 9.096 9.155 -0.7556 0.8863 -1.5407 28363TIP3 H246599 1.332 8.947 9.170 0.8683 0.9090 2.6487 28364TIP3 OH246600 12.074 6.919 2.774 0.5202 -0.2347 0.0105 28364TIP3 H146601 12.136 6.933 2.702 0.8199 -0.4756 0.2232 28364TIP3 H246602 12.123 6.871 2.840 0.1609 -0.2649 0.2605 28365TIP3 OH246603 0.140 12.029 1.420 0.3596 0.1880 0.0985 28365TIP3 H146604 0.114 11.939 1.439 -2.0174 0.9583 0.8219 28365TIP3 H246605 0.149 12.032 1.325 3.1467 -1.4153 0.2082 28366TIP3 OH246606 12.080 11.160 8.033 0.7660 0.1289 -0.4992 28366TIP3 H146607 12.153 11.181 7.975 0.9515 -0.8635 -0.6314 28366TIP3 H246608 12.030 11.242 8.038 2.4547 1.1555 0.4561 28367TIP3 OH246609 3.294 3.582 9.064 -0.1679 0.2052 0.7916 28367TIP3 H146610 3.298 3.486 9.056 -0.6907 0.3040 -1.2930 28367TIP3 H246611 3.201 3.601 9.077 -0.4948 0.5282 -1.6095 28368TIP3 OH246612 7.524 5.516 0.016 0.4601 -0.9080 0.0547 28368TIP3 H146613 7.502 5.433 11.042 0.0245 -0.4619 -0.6263 28368TIP3 H246614 7.617 5.509 0.038 0.6740 -1.1825 -0.9133 28369TIP3 OH246615 10.472 0.260 7.472 0.3312 0.0276 -0.2640 28369TIP3 H146616 10.460 0.354 7.461 2.8969 0.3725 -0.7059 28369TIP3 H246617 10.449 0.222 7.387 -0.3701 0.2785 -0.1911 28370TIP3 OH246618 2.581 9.243 2.722 0.4344 0.3923 -0.3413 28370TIP3 H146619 2.660 9.285 2.688 1.1796 -0.7756 -0.0971 28370TIP3 H246620 2.609 9.200 2.803 -0.2621 -0.6781 -0.6451 28371TIP3 OH246621 8.613 1.731 9.784 -0.5768 0.0842 -0.4085 28371TIP3 H146622 8.629 1.638 9.770 -1.4977 -0.3478 1.0826 28371TIP3 H246623 8.549 1.734 9.856 -0.8284 1.8590 -0.6410 28372TIP3 OH246624 5.377 2.702 1.557 0.2500 0.4986 -0.4070 28372TIP3 H146625 5.284 2.717 1.575 0.2470 -1.6407 1.8528 28372TIP3 H246626 5.379 2.662 1.471 -0.8083 1.4611 -0.9030 28373TIP3 OH246627 1.974 3.393 2.410 0.2274 -0.3470 -0.0641 28373TIP3 H146628 1.942 3.303 2.407 -0.1949 -0.1835 -1.0704 28373TIP3 H246629 1.922 3.436 2.477 -0.6080 -0.4876 -0.6053 28374TIP3 OH246630 5.991 10.533 3.412 -0.2783 0.3256 0.5792 28374TIP3 H146631 5.919 10.476 3.383 -1.4502 1.0851 1.8611 28374TIP3 H246632 6.055 10.528 3.342 -0.9874 -1.4319 -0.0035 28375TIP3 OH246633 11.618 11.588 2.145 -0.0905 -0.3554 0.3480 28375TIP3 H146634 11.599 11.553 2.058 -0.6190 1.5421 -0.3685 28375TIP3 H246635 11.687 11.531 2.179 0.6614 -0.7313 -1.6250 28376TIP3 OH246636 0.352 0.538 1.178 0.7719 0.1039 -0.7227 28376TIP3 H146637 0.420 0.586 1.130 0.3384 0.9603 -0.4917 28376TIP3 H246638 0.388 0.526 1.266 0.4908 0.8567 -0.5015 28377TIP3 OH246639 8.569 9.610 10.466 0.1344 0.4569 -0.3629 28377TIP3 H146640 8.499 9.558 10.427 0.1370 0.0665 0.1512 28377TIP3 H246641 8.524 9.687 10.501 -0.1083 -0.0055 0.3628 28378TIP3 OH246642 1.715 9.659 9.206 0.0837 0.5883 0.3957 28378TIP3 H146643 1.761 9.719 9.147 0.4647 -1.0077 -0.9869 28378TIP3 H246644 1.764 9.664 9.288 -0.0105 2.2765 0.3878 28379TIP3 OH246645 5.912 2.727 9.036 -0.0765 -0.8554 0.2279 28379TIP3 H146646 6.004 2.702 9.050 0.3035 1.3328 2.1198 28379TIP3 H246647 5.863 2.662 9.086 0.4600 -1.4425 0.0239 28380TIP3 OH246648 3.894 9.075 10.719 -0.7058 -0.0259 0.5427 28380TIP3 H146649 3.983 9.111 10.717 -1.0462 0.8098 -0.6531 28380TIP3 H246650 3.848 9.130 10.782 -0.5786 0.0340 0.5850 28381TIP3 OH246651 7.633 6.779 4.452 -0.5561 0.7276 -0.3434 28381TIP3 H146652 7.680 6.814 4.528 -2.4421 0.3354 1.0943 28381TIP3 H246653 7.680 6.699 4.430 0.7034 1.4452 -0.3302 28382TIP3 OH246654 9.908 9.081 1.560 -0.1396 0.1102 -1.0169 28382TIP3 H146655 9.824 9.037 1.570 -0.7489 1.0358 -1.8422 28382TIP3 H246656 9.916 9.097 1.466 1.5606 -1.0846 -1.1178 28383TIP3 OH246657 10.418 11.811 0.859 0.3291 0.2781 -0.3726 28383TIP3 H146658 10.439 11.778 0.947 1.7051 0.4793 -0.6002 28383TIP3 H246659 10.502 11.812 0.813 -0.4726 -0.5040 -1.9381 28384TIP3 OH246660 0.238 9.327 8.150 -0.8151 -0.3125 0.1679 28384TIP3 H146661 0.263 9.249 8.102 -0.1779 0.6619 -1.1455 28384TIP3 H246662 0.272 9.314 8.238 0.8104 -0.7752 -0.4960 28385TIP3 OH246663 4.112 4.858 10.523 0.5495 -0.2996 0.3307 28385TIP3 H146664 4.017 4.869 10.524 0.7653 2.1884 0.9391 28385TIP3 H246665 4.135 4.853 10.430 -0.0823 0.3718 0.1318 28386TIP3 OH246666 5.608 4.226 2.483 -0.8246 -0.3848 -0.5585 28386TIP3 H146667 5.665 4.160 2.523 -1.1371 -0.7603 -0.7148 28386TIP3 H246668 5.617 4.303 2.538 -3.0329 -1.5853 1.7058 28387TIP3 OH246669 11.199 6.864 10.080 -0.7190 0.0205 0.0427 28387TIP3 H146670 11.164 6.952 10.091 -1.2321 -0.3913 2.0589 28387TIP3 H246671 11.137 6.808 10.127 -0.2686 -1.4005 -0.9875 28388TIP3 OH246672 1.254 5.098 8.376 -0.4622 -0.6213 -0.4382 28388TIP3 H146673 1.169 5.059 8.355 -1.9937 1.1365 2.0445 28388TIP3 H246674 1.294 5.036 8.438 -1.2101 -0.1580 0.5396 28389TIP3 OH246675 3.625 8.677 1.554 0.2427 0.5401 -0.4005 28389TIP3 H146676 3.712 8.717 1.563 0.0348 1.0504 -0.6042 28389TIP3 H246677 3.579 8.700 1.634 0.0882 0.8000 -0.5623 28390TIP3 OH246678 10.461 5.590 10.410 -0.0639 0.2278 -0.0521 28390TIP3 H146679 10.393 5.534 10.374 0.2336 0.1070 -0.4381 28390TIP3 H246680 10.441 5.596 10.504 -0.2397 -0.3168 -0.0526 28391TIP3 OH246681 4.410 2.735 2.180 -0.1331 0.4151 0.4538 28391TIP3 H146682 4.410 2.648 2.142 1.1545 1.2686 -1.6713 28391TIP3 H246683 4.500 2.748 2.210 0.2070 1.6594 -0.9709 28392TIP3 OH246684 7.062 6.795 0.959 -0.4299 0.9176 0.1403 28392TIP3 H146685 7.049 6.703 0.980 -1.6099 0.7413 -1.2158 28392TIP3 H246686 7.075 6.797 0.864 2.3087 1.9087 0.4434 28393TIP3 OH246687 7.620 7.427 10.399 -0.4580 0.3387 0.1315 28393TIP3 H146688 7.574 7.381 10.470 -1.3508 1.9369 0.6376 28393TIP3 H246689 7.689 7.475 10.443 -0.4948 0.6868 -0.1951 28394TIP3 OH246690 10.042 3.667 3.931 -0.0572 0.4876 0.1436 28394TIP3 H146691 9.970 3.629 3.981 0.3238 -0.9424 -0.3426 28394TIP3 H246692 10.032 3.762 3.942 -1.0958 0.2657 1.3343 28395TIP3 OH246693 11.414 6.398 7.151 -0.2735 0.6655 -0.2014 28395TIP3 H146694 11.471 6.444 7.089 -1.1889 1.9177 -0.1461 28395TIP3 H246695 11.374 6.468 7.204 -1.0209 -0.2524 0.4856 28396TIP3 OH246696 0.841 3.610 2.362 0.1769 0.0663 0.4659 28396TIP3 H146697 0.854 3.534 2.418 -0.3689 -0.9468 -0.7318 28396TIP3 H246698 0.748 3.630 2.369 0.5440 1.4553 1.7678 28397TIP3 OH246699 2.524 8.706 2.803 0.1076 -0.8671 -0.2836 28397TIP3 H146700 2.482 8.629 2.842 -1.0786 -0.2301 -0.2634 28397TIP3 H246701 2.463 8.735 2.735 0.7028 -0.1391 -0.5169 28398TIP3 OH246702 0.516 5.710 0.823 -0.4786 0.1165 0.2857 28398TIP3 H146703 0.503 5.711 0.728 -1.7852 0.5287 0.4581 28398TIP3 H246704 0.595 5.657 0.836 -1.0149 -1.0281 -0.9433 28399TIP3 OH246705 7.553 5.018 10.551 0.1246 0.1794 0.2723 28399TIP3 H146706 7.555 5.089 10.615 0.3577 0.1362 0.3151 28399TIP3 H246707 7.606 5.049 10.478 -0.6607 0.4790 -0.1717 28400TIP3 OH246708 0.772 1.726 9.380 -0.1956 -0.3238 -0.3827 28400TIP3 H146709 0.839 1.658 9.390 0.9318 0.3767 -2.5024 28400TIP3 H246710 0.695 1.678 9.348 0.1549 -0.7926 -0.5480 28401TIP3 OH246711 2.110 4.023 7.772 -0.5359 -0.0586 0.2905 28401TIP3 H146712 2.161 3.944 7.786 -1.4297 -0.6398 0.3992 28401TIP3 H246713 2.019 3.992 7.769 -0.9086 0.9751 0.4328 28402TIP3 OH246714 4.635 2.317 10.653 0.2435 -0.3512 -0.3670 28402TIP3 H146715 4.596 2.258 10.588 -1.9599 -1.0273 1.4226 28402TIP3 H246716 4.561 2.345 10.707 1.8480 0.8764 1.3187 28403TIP3 OH246717 6.561 2.417 3.004 0.2686 -0.3112 -0.7868 28403TIP3 H146718 6.613 2.344 2.971 1.8209 1.2265 -1.9293 28403TIP3 H246719 6.531 2.463 2.926 -2.9615 -1.1150 -0.1879 28404TIP3 OH246720 8.314 7.632 8.619 -1.1063 -0.3957 -0.2628 28404TIP3 H146721 8.265 7.625 8.701 -0.3206 -2.4052 0.1007 28404TIP3 H246722 8.406 7.629 8.645 -0.7985 0.7295 -1.1208 28405TIP3 OH246723 2.619 7.155 10.450 -0.2515 0.0780 -0.0568 28405TIP3 H146724 2.691 7.126 10.395 -0.5717 1.2634 -1.1353 28405TIP3 H246725 2.655 7.226 10.503 -0.0367 -0.8309 1.0557 28406TIP3 OH246726 1.830 11.218 7.760 -0.1163 0.0081 -0.1440 28406TIP3 H146727 1.778 11.168 7.697 -0.1104 -1.0409 0.6598 28406TIP3 H246728 1.902 11.254 7.708 -0.9049 0.3780 -1.0080 28407TIP3 OH246729 5.734 3.678 1.342 0.3500 -0.2263 -0.0488 28407TIP3 H146730 5.693 3.674 1.255 0.3325 3.9423 -0.4376 28407TIP3 H246731 5.826 3.657 1.326 0.4024 0.7614 -1.1509 28408TIP3 OH246732 9.731 4.559 2.860 0.1460 0.0519 -0.4361 28408TIP3 H146733 9.815 4.568 2.814 1.0104 2.2507 1.3534 28408TIP3 H246734 9.670 4.612 2.809 0.6002 0.8424 -0.1802 28409TIP3 OH246735 0.481 10.675 1.049 -0.0778 -0.0481 0.4030 28409TIP3 H146736 0.506 10.600 1.104 -0.2759 -3.1472 -3.3161 28409TIP3 H246737 0.387 10.664 1.035 -0.2489 1.3562 0.3022 28410TIP3 OH246738 6.387 3.563 2.808 0.7318 0.7492 0.2155 28410TIP3 H146739 6.442 3.526 2.739 -1.6098 -1.3650 -0.6476 28410TIP3 H246740 6.316 3.608 2.761 0.0189 0.7583 1.2500 28411TIP3 OH246741 5.960 3.740 0.487 -0.3840 0.7847 -0.5146 28411TIP3 H146742 5.938 3.720 0.396 1.8848 -0.6353 -0.8181 28411TIP3 H246743 6.055 3.735 0.491 -0.4365 0.3368 2.0389 28412TIP3 OH246744 1.940 6.845 8.905 0.2131 0.6023 -0.0888 28412TIP3 H146745 1.864 6.864 8.960 1.0816 1.4062 0.8698 28412TIP3 H246746 1.957 6.752 8.919 -0.6191 0.3950 -0.3692 28413TIP3 OH246747 3.211 1.319 1.413 -0.3960 0.3760 0.2716 28413TIP3 H146748 3.274 1.262 1.456 -0.7665 0.2475 0.6576 28413TIP3 H246749 3.259 1.399 1.394 0.0653 0.0238 -0.0602 28414TIP3 OH246750 5.884 1.451 2.035 0.1054 0.4236 -0.5860 28414TIP3 H146751 5.889 1.546 2.045 -1.5538 0.6967 -1.9376 28414TIP3 H246752 5.895 1.435 1.942 0.7460 -0.7654 -0.3318 28415TIP3 OH246753 8.593 3.898 0.296 0.4352 0.0726 0.3656 28415TIP3 H146754 8.678 3.874 0.334 0.5274 -0.6373 -0.2674 28415TIP3 H246755 8.564 3.819 0.250 0.0110 0.6909 -0.4559 28416TIP3 OH246756 10.626 4.485 3.251 -0.4580 -0.0343 0.1109 28416TIP3 H146757 10.665 4.400 3.227 1.7174 0.9686 -0.1322 28416TIP3 H246758 10.649 4.543 3.179 0.8621 1.5268 1.7057 28417TIP3 OH246759 0.927 2.379 1.991 -0.4322 -0.3181 0.3012 28417TIP3 H146760 0.880 2.324 1.929 -0.5456 0.7139 -0.5576 28417TIP3 H246761 0.863 2.444 2.020 -0.8775 -1.7413 2.8115 28418TIP3 OH246762 1.881 3.870 2.097 -0.2827 0.4668 -0.4086 28418TIP3 H146763 1.853 3.929 2.167 -0.0363 1.2679 -0.9728 28418TIP3 H246764 1.977 3.879 2.095 -0.1599 -0.5367 -0.0027 28419TIP3 OH246765 4.014 5.964 1.829 0.1579 -0.2577 0.4188 28419TIP3 H146766 3.920 5.975 1.843 0.1811 2.9410 -1.0696 28419TIP3 H246767 4.025 5.965 1.734 1.7671 0.5714 0.5833 28420TIP3 OH246768 11.292 1.851 8.273 0.3992 -0.1116 0.0249 28420TIP3 H146769 11.242 1.865 8.353 1.2673 0.8710 0.4077 28420TIP3 H246770 11.254 1.772 8.235 0.7720 -1.3102 2.0154 28421TIP3 OH246771 9.453 10.868 3.743 -0.6544 0.0804 0.2557 28421TIP3 H146772 9.427 10.874 3.835 -1.5228 1.5583 -0.0627 28421TIP3 H246773 9.537 10.913 3.739 -0.7878 0.3315 0.2608 28422TIP3 OH246774 1.132 2.407 8.668 -0.2487 -0.2666 -0.3143 28422TIP3 H146775 1.212 2.444 8.706 -0.2921 0.6790 -1.1054 28422TIP3 H246776 1.109 2.335 8.727 -0.3528 1.1750 1.4944 28423TIP3 OH246777 7.269 10.062 1.055 0.3673 -0.5052 -0.4193 28423TIP3 H146778 7.275 10.100 0.967 -0.2474 0.3401 -0.1120 28423TIP3 H246779 7.296 9.971 1.044 1.6965 -0.0362 -1.2157 28424TIP3 OH246780 9.763 11.674 0.422 -0.1689 -0.4389 -0.7808 28424TIP3 H146781 9.771 11.580 0.406 -0.4685 -0.4194 -1.0452 28424TIP3 H246782 9.819 11.714 0.355 1.5107 -0.4904 0.5268 28425TIP3 OH246783 0.862 5.450 9.494 -0.1316 -0.4239 0.0745 28425TIP3 H146784 0.807 5.528 9.491 -0.4192 -0.6499 -0.9775 28425TIP3 H246785 0.830 5.401 9.569 0.2022 0.5666 0.8859 28426TIP3 OH246786 11.692 2.680 2.045 -0.3766 0.5834 0.0708 28426TIP3 H146787 11.735 2.676 1.959 -0.7173 2.3966 -0.2246 28426TIP3 H246788 11.631 2.606 2.044 -0.6319 0.7661 -1.4139 28427TIP3 OH246789 7.280 1.214 8.350 0.0977 -0.1585 0.6539 28427TIP3 H146790 7.194 1.239 8.383 -0.1997 -0.2305 -0.0378 28427TIP3 H246791 7.265 1.192 8.258 1.3958 3.0193 -0.4618 28428TIP3 OH246792 4.997 8.394 0.849 0.0451 1.1014 0.3132 28428TIP3 H146793 4.986 8.341 0.927 -1.0540 1.4715 0.4332 28428TIP3 H246794 4.940 8.352 0.784 2.7744 -0.6764 -1.1140 28429TIP3 OH246795 11.619 3.282 0.602 0.2720 -0.2541 0.9153 28429TIP3 H146796 11.656 3.265 0.688 -0.3435 0.5804 1.3632 28429TIP3 H246797 11.539 3.333 0.620 -1.0412 -1.8792 0.0022 28430TIP3 OH246798 1.318 1.700 10.196 -0.1842 0.3023 0.0591 28430TIP3 H146799 1.239 1.726 10.244 0.2409 0.6251 0.5961 28430TIP3 H246800 1.385 1.691 10.263 0.1979 -0.1329 -0.3761 28431TIP3 OH246801 1.578 6.207 0.894 -0.4311 0.4486 0.0533 28431TIP3 H146802 1.631 6.228 0.971 -1.5028 1.1369 0.6455 28431TIP3 H246803 1.562 6.292 0.853 1.7474 -0.0927 -2.0859 28432TIP3 OH246804 5.732 4.641 3.033 -0.2051 -0.1511 -0.3896 28432TIP3 H146805 5.796 4.691 2.983 0.2346 0.5539 0.8379 28432TIP3 H246806 5.648 4.663 2.993 0.1512 0.2640 -0.9241 28433TIP3 OH246807 3.199 8.429 9.119 -0.4526 0.0603 -0.4079 28433TIP3 H146808 3.199 8.334 9.131 -1.0674 -0.1678 -1.9772 28433TIP3 H246809 3.292 8.454 9.122 -0.1645 -0.8163 -1.4171 28434TIP3 OH246810 2.399 1.903 2.246 -0.5952 0.1759 -0.2789 28434TIP3 H146811 2.475 1.893 2.304 1.5954 1.4581 -2.7117 28434TIP3 H246812 2.416 1.843 2.173 -1.0706 1.6379 -1.6435 28435TIP3 OH246813 8.149 0.438 1.164 -0.1149 -0.1105 -0.5778 28435TIP3 H146814 8.085 0.401 1.104 -0.5285 0.9958 -0.8450 28435TIP3 H246815 8.102 0.448 1.247 -0.0331 -0.1088 -0.5315 28436TIP3 OH246816 9.616 4.313 9.819 -0.7225 -0.4159 -0.0355 28436TIP3 H146817 9.622 4.327 9.724 -1.1539 -2.1917 -0.3550 28436TIP3 H246818 9.647 4.395 9.857 -3.4503 1.5928 -1.7045 28437TIP3 OH246819 7.789 4.869 3.302 -0.0711 0.7717 0.6868 28437TIP3 H146820 7.760 4.955 3.332 -1.2863 -0.2210 2.6265 28437TIP3 H246821 7.826 4.828 3.380 0.0386 -0.6371 -0.0700 28438TIP3 OH246822 10.248 6.646 7.917 -0.3282 0.2345 -0.0239 28438TIP3 H146823 10.328 6.643 7.863 -1.0283 -0.4768 -1.0496 28438TIP3 H246824 10.227 6.739 7.922 -0.4866 0.2831 -1.3542 28439TIP3 OH246825 8.059 2.212 9.504 -0.6051 -0.2551 -0.5829 28439TIP3 H146826 8.125 2.149 9.532 0.1804 1.3338 1.3381 28439TIP3 H246827 8.096 2.297 9.525 -2.2226 0.8279 -1.8094 28440TIP3 OH246828 2.410 3.252 10.818 -0.0660 0.1843 0.2032 28440TIP3 H146829 2.348 3.220 10.883 -2.7596 -0.2601 -2.3322 28440TIP3 H246830 2.483 3.190 10.821 -0.1463 0.1164 2.6077 28441TIP3 OH246831 7.657 7.041 10.178 0.0717 0.3902 0.2525 28441TIP3 H146832 7.677 7.104 10.109 0.8951 -1.7855 -1.6524 28441TIP3 H246833 7.739 6.993 10.191 -1.2286 -2.3538 -0.7322 28442TIP3 OH246834 9.826 1.366 2.349 -0.2096 -0.0181 0.4633 28442TIP3 H146835 9.777 1.292 2.312 2.1058 -2.3313 1.7494 28442TIP3 H246836 9.767 1.403 2.415 -1.9383 0.2303 -1.1378 28443TIP3 OH246837 5.185 3.676 0.814 0.5751 -0.6600 -0.1258 28443TIP3 H146838 5.202 3.688 0.721 1.9635 -0.4466 0.1317 28443TIP3 H246839 5.215 3.758 0.855 -0.3605 -0.6048 0.4732 28444TIP3 OH246840 0.550 6.928 1.516 0.1708 0.1975 -0.6768 28444TIP3 H146841 0.534 7.020 1.537 -1.5602 -0.5091 1.4548 28444TIP3 H246842 0.463 6.889 1.510 0.8133 -1.9879 2.0676 28445TIP3 OH246843 1.108 11.995 10.180 0.2828 -0.0068 0.1274 28445TIP3 H146844 1.191 11.966 10.217 -0.3959 0.4058 2.1252 28445TIP3 H246845 1.043 11.971 10.247 -1.3813 -1.3234 -1.8276 28446TIP3 OH246846 9.005 6.005 8.948 -0.6398 0.8739 0.2372 28446TIP3 H146847 9.015 5.910 8.950 -0.9293 0.8492 0.7017 28446TIP3 H246848 9.001 6.030 9.040 0.6964 1.4716 0.1488 28447TIP3 OH246849 5.261 12.160 0.094 0.0287 -0.4158 -0.2417 28447TIP3 H146850 5.296 0.014 0.180 -0.4824 -0.2595 -0.0668 28447TIP3 H246851 5.167 12.145 0.110 -0.0755 -0.3443 -0.7743 28448TIP3 OH246852 7.929 2.808 10.992 -0.6584 -0.3077 -0.5733 28448TIP3 H146853 7.890 2.737 11.043 1.2179 -0.1521 1.2149 28448TIP3 H246854 7.968 2.764 10.916 -0.6864 -1.0163 -0.1864 28449TIP3 OH246855 9.168 0.318 10.747 -0.4878 -0.1623 0.1763 28449TIP3 H146856 9.171 0.388 10.812 -0.2095 0.9802 -1.0234 28449TIP3 H246857 9.258 0.312 10.714 -0.7742 -0.2280 -0.6094 28450TIP3 OH246858 8.051 3.152 3.932 0.2594 0.5388 -0.5247 28450TIP3 H146859 7.996 3.086 3.974 -1.1018 1.7159 -0.3923 28450TIP3 H246860 8.135 3.109 3.920 -0.3804 -0.9766 0.2084 28451TIP3 OH246861 6.589 5.773 0.497 0.2662 -0.7134 -0.0851 28451TIP3 H146862 6.620 5.859 0.526 -1.7399 0.7409 -1.9857 28451TIP3 H246863 6.627 5.762 0.410 -2.1395 -0.1629 -1.2730 28452TIP3 OH246864 7.304 11.274 2.853 -0.1230 -0.1301 0.1968 28452TIP3 H146865 7.307 11.274 2.949 -0.3932 0.8926 0.2237 28452TIP3 H246866 7.326 11.185 2.828 -0.5511 -0.5386 1.2257 28453TIP3 OH246867 6.494 10.452 9.866 0.3191 0.7092 -0.2328 28453TIP3 H146868 6.462 10.399 9.793 0.8758 0.6071 -0.4052 28453TIP3 H246869 6.588 10.433 9.871 0.0669 -0.3531 1.3803 28454TIP3 OH246870 4.746 6.385 3.006 -0.9321 0.1445 0.4236 28454TIP3 H146871 4.722 6.355 2.919 -0.8730 -0.7251 0.6990 28454TIP3 H246872 4.801 6.316 3.042 -1.1156 0.3963 1.2239 28455TIP3 OH246873 10.228 11.624 1.419 -0.0141 -0.3234 -0.8134 28455TIP3 H146874 10.218 11.706 1.371 -0.6086 -0.5528 -1.1010 28455TIP3 H246875 10.147 11.616 1.469 -0.0885 -0.8694 -1.0086 28456TIP3 OH246876 4.443 6.206 1.128 -0.3017 0.0273 -0.1481 28456TIP3 H146877 4.370 6.148 1.147 0.6233 -0.8810 0.8296 28456TIP3 H246878 4.465 6.245 1.213 1.6752 -1.3746 0.0643 28457TIP3 OH246879 10.329 5.773 9.821 0.0679 0.1324 -0.3827 28457TIP3 H146880 10.381 5.726 9.756 0.4661 1.1078 -0.7789 28457TIP3 H246881 10.264 5.821 9.770 -1.2232 -1.0082 0.0935 28458TIP3 OH246882 1.140 1.838 8.467 -0.5013 -0.0724 0.3364 28458TIP3 H146883 1.198 1.897 8.418 -0.8591 -1.2703 -1.6277 28458TIP3 H246884 1.055 1.882 8.466 -0.6916 -0.4305 -0.8446 28459TIP3 OH246885 11.955 8.054 8.994 -0.0741 -0.2361 0.3353 28459TIP3 H146886 11.997 8.076 8.911 -0.2337 -0.7215 0.1268 28459TIP3 H246887 11.959 8.135 9.045 2.2157 -0.5571 0.7997 28460TIP3 OH246888 7.524 11.892 8.734 0.1564 0.3809 0.2661 28460TIP3 H146889 7.504 11.940 8.653 -0.2138 -0.7338 -0.3204 28460TIP3 H246890 7.619 11.889 8.737 0.2312 2.2160 0.9730 28461TIP3 OH246891 7.928 7.440 7.717 -0.8762 0.0104 -0.1971 28461TIP3 H146892 7.846 7.432 7.765 -1.5893 1.0981 -1.2051 28461TIP3 H246893 7.952 7.532 7.725 -0.9272 0.1906 -1.7566 28462TIP3 OH246894 1.532 4.102 8.386 0.8928 0.1392 0.2846 28462TIP3 H146895 1.488 4.186 8.378 -0.0919 -0.4467 -0.8736 28462TIP3 H246896 1.621 4.123 8.416 0.8011 1.6113 -0.4103 28463TIP3 OH246897 2.555 6.739 10.090 0.4594 0.4397 0.0284 28463TIP3 H146898 2.479 6.691 10.123 1.2443 0.8845 2.7769 28463TIP3 H246899 2.623 6.671 10.079 0.3018 0.3394 -0.3418 28464TIP3 OH246900 4.414 8.726 0.733 -0.0116 -0.3741 0.8530 28464TIP3 H146901 4.484 8.790 0.739 0.5515 -0.6103 -1.9848 28464TIP3 H246902 4.334 8.775 0.751 0.6417 0.5086 1.3795 28465TIP3 OH246903 5.788 12.159 2.849 0.2107 -0.3012 0.2827 28465TIP3 H146904 5.837 12.107 2.912 1.6852 1.4478 0.6625 28465TIP3 H246905 5.848 0.005 2.776 0.5030 2.0945 0.8690 28466TIP3 OH246906 8.106 11.712 9.917 -0.3517 -0.1713 0.4553 28466TIP3 H146907 8.185 11.763 9.898 -0.4708 -0.7749 -1.9938 28466TIP3 H246908 8.043 11.740 9.851 -1.8036 -0.5980 1.6033 28467TIP3 OH246909 10.708 11.640 8.559 0.2831 0.4596 -0.2441 28467TIP3 H146910 10.795 11.677 8.543 0.1059 0.6411 -0.8085 28467TIP3 H246911 10.691 11.584 8.483 0.2859 -0.2982 0.3051 28468TIP3 OH246912 8.170 4.817 0.244 0.7144 0.3741 -0.2928 28468TIP3 H146913 8.095 4.845 0.296 0.0801 -1.5043 -0.1472 28468TIP3 H246914 8.174 4.722 0.255 3.2531 0.4422 -0.1365 28469TIP3 OH246915 11.520 5.564 7.066 0.2763 -0.1393 -0.6086 28469TIP3 H146916 11.485 5.475 7.059 -0.0077 -0.1297 0.5503 28469TIP3 H246917 11.449 5.615 7.105 0.8632 0.3267 -0.1342 28470TIP3 OH246918 3.224 11.626 1.231 -0.5286 -0.1051 -0.1167 28470TIP3 H146919 3.253 11.536 1.241 -1.3977 -0.1560 2.8851 28470TIP3 H246920 3.262 11.672 1.305 -2.3873 1.3400 0.0153 28471TIP3 OH246921 3.821 11.004 10.447 0.5185 0.7088 -0.2966 28471TIP3 H146922 3.831 10.944 10.373 1.8048 0.9249 -0.3198 28471TIP3 H246923 3.825 11.092 10.407 -1.1390 0.8371 -0.2394 28472TIP3 OH246924 11.473 5.325 7.759 -0.3124 0.7023 0.1322 28472TIP3 H146925 11.484 5.310 7.665 -3.1968 -0.3241 -0.1330 28472TIP3 H246926 11.540 5.271 7.801 1.2041 1.4067 -1.2967 28473TIP3 OH246927 11.656 4.458 9.283 -0.4464 0.1738 -0.9331 28473TIP3 H146928 11.625 4.476 9.372 0.7184 -0.9965 -0.2541 28473TIP3 H246929 11.704 4.537 9.258 -3.2146 1.7095 -1.7225 28474TIP3 OH246930 2.341 4.118 2.323 0.5107 -0.7962 -0.0142 28474TIP3 H146931 2.397 4.135 2.400 -0.2132 0.3081 0.2970 28474TIP3 H246932 2.394 4.148 2.249 0.5394 -0.2074 0.2323 28475TIP3 OH246933 5.314 0.924 2.558 0.5136 0.3031 0.1866 28475TIP3 H146934 5.326 0.917 2.653 2.0346 -0.0725 0.0034 28475TIP3 H246935 5.376 0.992 2.532 0.2989 0.2156 -0.5700 28476TIP3 OH246936 0.801 11.418 9.028 0.9047 -0.3994 0.5938 28476TIP3 H146937 0.740 11.367 8.974 1.0419 -1.1267 1.1198 28476TIP3 H246938 0.873 11.440 8.968 1.1614 -1.3858 0.5279 28477TIP3 OH246939 11.074 8.586 2.246 0.0222 -0.0933 0.5167 28477TIP3 H146940 11.157 8.632 2.264 0.5546 -0.7674 -0.1390 28477TIP3 H246941 11.060 8.531 2.323 -0.3384 0.7476 1.0662 28478TIP3 OH246942 10.805 8.501 0.226 -0.1251 0.0757 0.1729 28478TIP3 H146943 10.791 8.532 0.136 0.2963 0.1356 0.1231 28478TIP3 H246944 10.878 8.439 0.218 -0.7350 -0.6748 0.3257 28479TIP3 OH246945 5.726 10.084 9.875 -0.4034 -0.4847 -0.2181 28479TIP3 H146946 5.764 10.171 9.864 -0.4959 -0.6691 -2.2713 28479TIP3 H246947 5.770 10.030 9.809 -1.5107 -1.6027 -0.0698 28480TIP3 OH246948 10.614 9.592 9.811 0.2790 -0.7306 0.0275 28480TIP3 H146949 10.693 9.642 9.831 -1.2167 1.7586 0.1229 28480TIP3 H246950 10.591 9.550 9.893 1.0976 -0.8990 0.1805 28481TIP3 OH246951 11.260 11.950 8.631 0.0754 -0.2166 0.0924 28481TIP3 H146952 11.236 11.887 8.563 0.3306 -1.3070 0.9907 28481TIP3 H246953 11.347 11.982 8.605 0.4336 -1.0749 0.2052 28482TIP3 OH246954 10.172 7.189 9.457 0.0007 -0.0701 0.5480 28482TIP3 H146955 10.263 7.184 9.427 0.0406 1.3642 0.3224 28482TIP3 H246956 10.125 7.126 9.403 0.8175 -0.6738 0.5167 28483TIP3 OH246957 3.535 2.265 0.229 0.0272 -0.1837 0.4350 28483TIP3 H146958 3.514 2.297 0.316 -4.0417 -2.5525 0.5902 28483TIP3 H246959 3.460 2.210 0.205 3.1935 -3.8551 -2.4589 28484TIP3 OH246960 10.273 4.778 1.918 0.3223 0.8706 -0.2173 28484TIP3 H146961 10.319 4.843 1.865 0.9491 0.9993 0.4708 28484TIP3 H246962 10.335 4.704 1.925 0.2070 0.8100 0.2301 28485TIP3 OH246963 3.182 4.928 1.829 -0.1677 -0.6187 -1.3776 28485TIP3 H146964 3.193 4.931 1.734 3.0945 -3.3592 -1.2510 28485TIP3 H246965 3.143 4.842 1.846 1.7375 -1.3229 -0.1935 28486TIP3 OH246966 7.390 11.159 9.809 0.4930 0.3901 -0.1913 28486TIP3 H146967 7.319 11.222 9.820 0.3567 0.3377 -0.7447 28486TIP3 H246968 7.424 11.145 9.898 0.5957 1.3176 -0.0758 28487TIP3 OH246969 7.123 10.658 9.280 -0.0346 -0.0131 -0.3280 28487TIP3 H146970 7.094 10.699 9.361 -0.2497 -0.3696 -0.2208 28487TIP3 H246971 7.061 10.688 9.214 0.8812 1.2946 -0.6301 28488TIP3 OH246972 8.337 11.009 10.069 0.7581 -0.4434 0.1407 28488TIP3 H146973 8.365 10.941 10.130 0.3294 -0.8300 -0.0896 28488TIP3 H246974 8.353 11.091 10.115 1.2531 -0.6985 0.4314 28489TIP3 OH246975 2.321 1.710 11.021 -0.1996 -0.0468 -0.0220 28489TIP3 H146976 2.242 1.759 11.042 -0.3009 -0.0549 -0.3842 28489TIP3 H246977 2.327 1.643 0.021 -0.5357 -0.0835 -0.0295 28490TIP3 OH246978 10.259 9.359 10.336 0.3733 -0.1837 -0.0772 28490TIP3 H146979 10.167 9.335 10.348 -0.3376 1.0509 -2.5611 28490TIP3 H246980 10.296 9.353 10.424 -2.0375 -0.8231 0.9820 28491TIP3 OH246981 6.208 7.096 10.389 0.3679 0.1372 0.2755 28491TIP3 H146982 6.121 7.083 10.351 0.7620 1.6826 -1.2706 28491TIP3 H246983 6.190 7.127 10.478 -0.5927 -1.9454 0.8755 28492TIP3 OH246984 8.838 8.964 0.750 0.0660 0.1509 -0.3561 28492TIP3 H146985 8.805 8.980 0.839 -1.7378 -0.4758 -0.8649 28492TIP3 H246986 8.926 8.929 0.764 -0.6234 -1.0897 1.2772 28493TIP3 OH246987 3.004 2.087 10.141 0.4551 0.2148 -0.4830 28493TIP3 H146988 2.950 2.140 10.199 -0.3039 1.4513 -2.2461 28493TIP3 H246989 3.039 2.018 10.198 0.0755 1.5781 1.5000 28494TIP3 OH246990 9.098 1.941 10.349 0.2462 -0.6604 0.0939 28494TIP3 H146991 9.035 1.889 10.399 -0.7931 1.2072 0.8548 28494TIP3 H246992 9.062 1.943 10.260 -2.1731 2.2147 0.9590 28495TIP3 OH246993 6.837 9.044 9.920 0.6007 0.2223 -0.1512 28495TIP3 H146994 6.803 8.982 9.856 2.1981 -0.0734 -0.7690 28495TIP3 H246995 6.776 9.117 9.918 0.4435 0.0736 -1.7873 28496TIP3 OH246996 4.786 9.726 10.955 0.1301 -0.2686 0.1847 28496TIP3 H146997 4.716 9.780 10.992 0.1681 0.2863 -0.5353 28496TIP3 H246998 4.777 9.736 10.860 0.8278 -0.6542 0.0695 28497TIP3 OH246999 0.041 6.493 9.202 -0.0610 0.2360 0.2447 28497TIP3 H147000 12.128 6.529 9.238 -0.8898 -0.8527 -0.4527 28497TIP3 H247001 0.028 6.496 9.107 0.0760 -1.2941 0.1470 28498TIP3 OH247002 4.376 7.033 0.532 0.0902 -0.6186 -1.0527 28498TIP3 H147003 4.369 7.085 0.612 -0.6546 -1.9486 -0.2292 28498TIP3 H247004 4.298 7.056 0.482 0.6859 0.4084 -1.5402 28499TIP3 OH247005 9.199 2.960 9.243 0.0033 -0.6835 -0.3773 28499TIP3 H147006 9.290 2.932 9.234 0.7503 1.4984 -0.1536 28499TIP3 H247007 9.199 3.017 9.320 -1.5047 -0.4549 -0.5111 28500TIP3 OH247008 4.452 1.145 2.713 -0.3720 -0.4414 -0.0729 28500TIP3 H147009 4.510 1.209 2.754 -1.6658 1.4669 -1.1197 28500TIP3 H247010 4.508 1.099 2.650 0.8037 -1.1099 1.3881 28501TIP3 OH247011 3.159 5.681 0.079 -0.1682 0.1429 0.1719 28501TIP3 H147012 3.252 5.706 0.072 -0.0889 -0.2468 -0.1694 28501TIP3 H247013 3.160 5.587 0.094 -0.4827 0.2958 1.1884 28502TIP3 OH247014 8.380 8.266 0.338 0.0794 -0.1988 -0.1593 28502TIP3 H147015 8.361 8.351 0.377 -1.7459 0.6348 -2.6566 28502TIP3 H247016 8.429 8.287 0.258 1.8700 -1.7042 0.4769 28503TIP3 OH247017 3.213 4.297 10.463 -0.3250 0.0508 -0.6314 28503TIP3 H147018 3.247 4.312 10.375 -0.5904 -1.5298 -1.0311 28503TIP3 H247019 3.260 4.220 10.494 1.1020 1.6048 1.3730 28504TIP3 OH247020 7.359 8.161 2.075 0.0504 0.2329 -0.2198 28504TIP3 H147021 7.450 8.132 2.078 -0.3853 -1.1424 2.0012 28504TIP3 H247022 7.312 8.090 2.032 -0.2455 -0.0094 0.4810 28505TIP3 OH247023 2.068 5.441 1.243 -0.5512 0.5914 0.0847 28505TIP3 H147024 2.109 5.525 1.221 -0.6683 1.0850 1.6330 28505TIP3 H247025 1.977 5.463 1.262 -0.0770 0.5530 2.7573 28506TIP3 OH247026 2.080 11.440 1.991 0.0266 -0.1491 -0.1051 28506TIP3 H147027 2.095 11.528 2.027 -0.5290 -0.1627 0.1722 28506TIP3 H247028 2.131 11.438 1.910 0.1512 0.3850 -0.0424 28507TIP3 OH247029 3.206 0.452 3.649 -0.0659 -0.3765 0.0498 28507TIP3 H147030 3.218 0.466 3.743 -0.5017 -1.5608 0.3039 28507TIP3 H247031 3.294 0.435 3.615 0.0500 -0.3033 0.3116 28508TIP3 OH247032 2.420 5.181 0.403 -1.0763 0.0809 0.2750 28508TIP3 H147033 2.374 5.107 0.443 -0.0469 -1.1763 -0.7438 28508TIP3 H247034 2.361 5.213 0.336 -1.2659 -0.2475 0.2828 28509TIP3 OH247035 3.623 12.158 8.458 0.0402 0.4491 0.3453 28509TIP3 H147036 3.690 12.091 8.467 0.1278 0.2552 -1.4528 28509TIP3 H247037 3.574 12.154 8.540 0.7484 -1.0162 0.7312 28510TIP3 OH247038 4.826 2.187 1.899 -0.0213 0.4166 -0.0732 28510TIP3 H147039 4.886 2.162 1.969 0.5900 1.0445 -0.3563 28510TIP3 H247040 4.865 2.151 1.819 0.3439 1.3727 -0.3472 28511TIP3 OH247041 6.190 4.549 2.131 0.6210 0.2190 -0.0653 28511TIP3 H147042 6.193 4.510 2.044 1.5967 -0.6989 0.3522 28511TIP3 H247043 6.161 4.477 2.188 -2.2235 1.3682 0.1163 28512TIP3 OH247044 3.063 12.029 3.218 0.8758 -0.2776 0.8336 28512TIP3 H147045 3.103 12.116 3.213 0.5375 -0.0813 1.4116 28512TIP3 H247046 3.134 11.969 3.196 0.3332 0.2433 -3.1714 28513TIP3 OH247047 8.313 10.306 10.801 0.2320 0.0353 0.4173 28513TIP3 H147048 8.270 10.277 10.720 -1.6547 -0.5277 1.5533 28513TIP3 H247049 8.404 10.277 10.791 -0.2477 -1.1726 -0.9633 28514TIP3 OH247050 6.690 3.565 10.706 -0.5673 -0.1884 0.5400 28514TIP3 H147051 6.654 3.478 10.690 -0.8899 0.0329 0.0208 28514TIP3 H247052 6.782 3.549 10.728 -0.8476 -0.7215 1.3778 28515TIP3 OH247053 9.610 5.744 9.932 -0.4430 0.6616 -0.1105 28515TIP3 H147054 9.608 5.734 9.837 -1.7379 0.4656 -0.0685 28515TIP3 H247055 9.643 5.833 9.946 -1.4338 1.1447 -0.7766 28516TIP3 OH247056 3.119 4.435 9.074 0.1559 0.5592 0.0742 28516TIP3 H147057 3.143 4.477 9.157 -0.1106 1.8485 -0.4838 28516TIP3 H247058 3.114 4.342 9.096 -0.3617 0.9123 1.6239 28517TIP3 OH247059 7.536 9.078 7.099 -0.5868 0.0629 -0.2851 28517TIP3 H147060 7.464 9.141 7.092 -1.0385 -0.4547 -0.3458 28517TIP3 H247061 7.593 9.098 7.025 -0.5555 0.6129 -0.1199 28518TIP3 OH247062 6.593 7.714 7.113 -0.2317 0.4165 -0.6241 28518TIP3 H147063 6.506 7.710 7.073 -0.0110 -1.8581 -1.0114 28518TIP3 H247064 6.583 7.667 7.196 0.0417 2.4356 0.6034 28519TIP3 OH247065 7.463 9.709 2.524 0.2108 0.0121 -0.3447 28519TIP3 H147066 7.470 9.623 2.565 -1.9165 0.2034 0.5537 28519TIP3 H247067 7.552 9.744 2.525 0.4966 -0.5072 3.0895 28520TIP3 OH247068 1.328 0.369 3.023 0.4360 0.7083 -0.0627 28520TIP3 H147069 1.411 0.334 2.991 -0.3376 -1.4860 0.1611 28520TIP3 H247070 1.350 0.416 3.103 1.2648 -1.5820 1.1466 28521TIP3 OH247071 7.170 6.125 2.024 -0.1586 -0.3374 -0.6693 28521TIP3 H147072 7.152 6.107 1.932 0.7328 -0.4913 -0.8137 28521TIP3 H247073 7.195 6.040 2.061 2.3549 0.2133 -0.9628 28522TIP3 OH247074 3.624 4.731 8.905 -0.5557 0.8743 0.0664 28522TIP3 H147075 3.635 4.765 8.994 -0.4055 -1.4784 1.0140 28522TIP3 H247076 3.692 4.664 8.897 -0.2650 1.3523 -2.0289 28523TIP3 OH247077 2.357 1.404 2.561 0.1713 0.6616 0.4947 28523TIP3 H147078 2.384 1.479 2.613 -1.3368 2.0537 -0.6397 28523TIP3 H247079 2.318 1.442 2.482 -0.9000 -1.3155 0.0065 28524TIP3 OH247080 9.251 5.762 9.026 0.1855 0.5564 0.3052 28524TIP3 H147081 9.179 5.699 9.019 -0.6397 1.3165 1.6999 28524TIP3 H247082 9.290 5.762 8.939 -0.4029 -1.1510 -0.0111 28525TIP3 OH247083 8.239 10.796 0.016 0.0256 0.3700 -0.5884 28525TIP3 H147084 8.187 10.876 0.018 1.1966 1.1635 -1.0470 28525TIP3 H247085 8.246 10.769 0.108 -0.4561 0.7224 -0.4444 28526TIP3 OH247086 2.296 2.588 0.002 0.0494 0.0295 0.4962 28526TIP3 H147087 2.240 2.510 11.064 0.1246 0.0014 0.0922 28526TIP3 H247088 2.379 2.555 0.037 -0.7629 0.3839 2.9386 28527TIP3 OH247089 7.132 11.872 11.031 0.3376 -0.2194 -0.0838 28527TIP3 H147090 7.056 11.916 10.994 0.4630 -0.4338 -0.6058 28527TIP3 H247091 7.096 11.816 0.032 0.2039 0.8746 0.7731 28528TIP3 OH247092 0.767 11.848 8.071 -0.1995 -0.0586 -0.0279 28528TIP3 H147093 0.698 11.791 8.036 -1.1389 0.5131 0.8239 28528TIP3 H247094 0.809 11.796 8.139 -1.5803 0.4739 1.3063 28529TIP3 OH247095 0.293 9.404 2.650 -0.0278 0.3579 0.4863 28529TIP3 H147096 0.364 9.343 2.631 1.5245 2.3028 -0.3928 28529TIP3 H247097 0.218 9.369 2.602 0.9137 -0.6277 -0.3205 28530TIP3 OH247098 6.679 4.181 0.563 0.1027 -0.1903 0.1503 28530TIP3 H147099 6.633 4.263 0.548 1.9329 0.8747 0.1393 28530TIP3 H247100 6.771 4.202 0.551 0.5316 -2.6465 -1.7081 28531TIP3 OH247101 3.783 3.812 8.955 0.0089 0.0315 0.6251 28531TIP3 H147102 3.865 3.854 8.981 0.3248 0.3237 -0.7598 28531TIP3 H247103 3.810 3.726 8.922 -0.0678 0.6037 -1.0072 28532TIP3 OH247104 5.593 2.274 0.141 0.3279 0.1073 -0.2070 28532TIP3 H147105 5.624 2.183 0.137 0.8109 0.3212 -2.2644 28532TIP3 H247106 5.672 2.325 0.156 0.2789 0.3011 -0.6125 28533TIP3 OH247107 7.334 1.825 10.965 -0.0509 -0.1866 -0.1101 28533TIP3 H147108 7.244 1.843 10.992 0.1507 0.5040 0.1093 28533TIP3 H247109 7.381 1.807 11.046 0.0631 -0.3032 -0.2020 28534TIP3 OH247110 5.732 8.372 1.966 0.1040 -0.0986 -0.2499 28534TIP3 H147111 5.642 8.350 1.943 -0.2654 -0.2124 1.1974 28534TIP3 H247112 5.769 8.410 1.886 -1.2356 -0.0088 -0.8493 28535TIP3 OH247113 4.529 2.582 8.374 -0.2342 -0.6073 -0.2447 28535TIP3 H147114 4.512 2.633 8.294 0.3230 0.0964 0.0780 28535TIP3 H247115 4.450 2.530 8.385 -1.4969 1.3049 0.2481 28536TIP3 OH247116 11.908 5.750 8.806 0.3922 -0.4473 -0.3073 28536TIP3 H147117 11.860 5.774 8.886 0.5556 0.8402 -0.5776 28536TIP3 H247118 11.872 5.665 8.782 -0.7255 -0.1824 0.3225 28537TIP3 OH247119 0.195 6.471 1.221 0.0270 -0.3942 -0.0325 28537TIP3 H147120 0.221 6.512 1.139 -0.3499 -0.0088 0.0360 28537TIP3 H247121 0.259 6.503 1.285 -0.0636 -0.1791 -0.0481 28538TIP3 OH247122 5.172 2.505 1.333 0.5947 0.2319 0.0494 28538TIP3 H147123 5.248 2.453 1.359 0.8029 0.6237 0.2285 28538TIP3 H247124 5.113 2.499 1.409 -0.2216 -1.2934 -0.6389 28539TIP3 OH247125 8.994 8.996 7.769 -0.0575 0.5466 -0.0127 28539TIP3 H147126 8.997 9.049 7.849 -0.0137 0.0977 0.2861 28539TIP3 H247127 9.049 9.044 7.706 0.5279 0.5112 0.4656 28540TIP3 OH247128 9.297 4.467 1.438 -0.3958 0.1950 -0.0959 28540TIP3 H147129 9.390 4.451 1.422 -0.7356 -1.3626 -0.6949 28540TIP3 H247130 9.283 4.439 1.529 -0.8799 -2.7624 -0.9814 28541TIP3 OH247131 11.130 11.316 1.242 0.2050 -0.5374 0.3777 28541TIP3 H147132 11.156 11.378 1.173 -1.5532 -0.6156 -0.4037 28541TIP3 H247133 11.164 11.355 1.323 -0.4370 1.2260 -0.1598 28542TIP3 OH247134 3.558 7.251 0.649 -0.0064 -0.2908 1.0751 28542TIP3 H147135 3.464 7.252 0.662 -0.2662 0.8427 -0.5987 28542TIP3 H247136 3.577 7.162 0.617 -0.9479 0.2461 -1.1400 28543TIP3 OH247137 8.130 1.067 1.530 -0.1838 0.5852 -0.2832 28543TIP3 H147138 8.204 1.008 1.546 -0.3224 1.1889 3.5217 28543TIP3 H247139 8.171 1.151 1.508 0.2615 0.6073 0.5845 28544TIP3 OH247140 11.567 5.187 8.290 0.0821 0.1541 -0.4645 28544TIP3 H147141 11.582 5.282 8.298 -0.3497 0.4018 -2.1999 28544TIP3 H247142 11.474 5.176 8.311 0.4884 -0.1702 1.4274 28545TIP3 OH247143 2.040 5.199 3.195 0.3576 0.2428 -0.9838 28545TIP3 H147144 2.112 5.259 3.178 1.2353 -0.9569 -1.6692 28545TIP3 H247145 1.981 5.210 3.120 0.5608 0.1844 -1.1528 28546TIP3 OH247146 2.131 4.908 0.180 -0.8390 -0.4134 0.5580 28546TIP3 H147147 2.073 4.899 0.105 -1.4919 -1.4316 1.1579 28546TIP3 H247148 2.090 4.975 0.234 0.2258 1.1455 -0.4984 28547TIP3 OH247149 0.462 6.951 3.651 -0.1719 0.1172 0.6593 28547TIP3 H147150 0.452 6.873 3.707 0.0052 0.9970 1.9692 28547TIP3 H247151 0.555 6.971 3.655 -0.2839 0.6461 0.7005 28548TIP3 OH247152 4.707 2.130 3.897 0.1108 0.4088 0.3514 28548TIP3 H147153 4.684 2.205 3.951 -2.1317 -1.2048 1.8188 28548TIP3 H247154 4.765 2.077 3.953 -1.4653 -0.8028 0.9211 28549TIP3 OH247155 12.032 0.848 9.476 0.1703 -0.2811 0.0130 28549TIP3 H147156 11.998 0.846 9.566 -0.6665 0.3526 -0.2785 28549TIP3 H247157 12.062 0.938 9.464 -2.1208 0.4062 -1.1739 28550TIP3 OH247158 4.888 7.187 2.370 0.2892 0.3205 0.1328 28550TIP3 H147159 4.841 7.270 2.359 1.2355 1.1230 1.6995 28550TIP3 H247160 4.846 7.127 2.308 -1.4271 1.5474 0.0291 28551TIP3 OH247161 6.687 0.411 9.091 -0.0497 0.5437 -0.2389 28551TIP3 H147162 6.592 0.403 9.102 -0.1334 0.4574 -0.9703 28551TIP3 H247163 6.712 0.481 9.150 -0.5873 0.6432 -0.1198 28552TIP3 OH247164 10.880 8.512 7.884 -0.0459 0.8218 -0.1122 28552TIP3 H147165 10.852 8.424 7.860 0.5582 1.3698 -3.4298 28552TIP3 H247166 10.976 8.507 7.884 0.0193 1.6368 -1.2965 28553TIP3 OH247167 1.631 4.757 7.787 0.1859 -0.3227 -0.3242 28553TIP3 H147168 1.609 4.733 7.878 -0.8134 -0.6816 -0.6477 28553TIP3 H247169 1.683 4.837 7.796 1.7538 -1.4050 0.6609 28554TIP3 OH247170 7.297 12.062 2.594 0.2095 -0.1875 0.0584 28554TIP3 H147171 7.252 11.982 2.566 0.0061 -0.0098 -0.1354 28554TIP3 H247172 7.233 12.108 2.647 -0.0806 0.3816 -0.7607 28555TIP3 OH247173 5.245 0.667 2.629 0.2378 0.1077 -0.2939 28555TIP3 H147174 5.270 0.735 2.568 -0.3623 -0.7290 -1.5164 28555TIP3 H247175 5.193 0.605 2.577 -2.1655 0.4481 1.4797 28556TIP3 OH247176 1.921 2.454 10.660 -0.3858 -0.4271 0.2759 28556TIP3 H147177 1.937 2.432 10.568 1.9278 0.6294 0.3550 28556TIP3 H247178 1.973 2.390 10.709 1.4530 1.2703 0.6688 28557TIP3 OH247179 7.913 4.514 8.751 0.1262 -0.3054 -0.4755 28557TIP3 H147180 7.897 4.515 8.846 2.9395 -0.0045 0.0834 28557TIP3 H247181 7.826 4.523 8.712 -1.2314 -1.5224 2.0430 28558TIP3 OH247182 4.195 7.419 9.109 -0.2247 -0.2189 0.0464 28558TIP3 H147183 4.241 7.472 9.043 2.0445 -2.8670 -0.7023 28558TIP3 H247184 4.226 7.454 9.192 -0.2478 0.8210 -0.3626 28559TIP3 OH247185 1.103 5.645 1.831 -0.0164 -0.0278 -0.6825 28559TIP3 H147186 1.185 5.694 1.830 -0.3413 0.6006 0.5455 28559TIP3 H247187 1.128 5.554 1.843 0.5146 0.0854 -0.9152 28560TIP3 OH247188 2.123 3.818 1.987 -0.0998 -0.0418 0.6203 28560TIP3 H147189 2.100 3.725 1.979 1.2443 -0.3027 -0.7710 28560TIP3 H247190 2.219 3.818 1.984 -0.1136 1.4774 -0.4665 28561TIP3 OH247191 9.887 11.037 9.297 -0.7093 -0.2539 -0.0231 28561TIP3 H147192 9.979 11.058 9.283 -0.4409 -2.5438 -2.5754 28561TIP3 H247193 9.884 11.002 9.386 1.2272 -1.5957 -0.4254 28562TIP3 OH247194 3.811 3.190 0.987 -0.5621 -0.0950 -0.2528 28562TIP3 H147195 3.866 3.172 1.064 -0.0569 -1.2334 -0.8543 28562TIP3 H247196 3.779 3.104 0.960 -1.7068 0.4352 -0.6147 28563TIP3 OH247197 4.481 11.470 2.061 0.4471 0.0169 -0.1192 28563TIP3 H147198 4.535 11.438 1.990 -0.9067 -0.8432 -0.8149 28563TIP3 H247199 4.441 11.550 2.028 -0.4743 -0.5831 -0.4917 28564TIP3 OH247200 6.315 0.844 9.413 0.3430 -0.0980 -0.4133 28564TIP3 H147201 6.253 0.880 9.350 -0.9931 -0.2071 0.7877 28564TIP3 H247202 6.299 0.893 9.493 2.1724 0.1959 -0.1809 28565TIP3 OH247203 11.649 10.206 7.254 0.2830 0.0335 -0.2135 28565TIP3 H147204 11.666 10.153 7.176 -0.7134 0.0299 -0.4369 28565TIP3 H247205 11.655 10.144 7.327 0.2024 -0.1621 -0.3733 28566TIP3 OH247206 7.186 2.979 10.113 0.1633 -0.0710 -0.1758 28566TIP3 H147207 7.142 2.940 10.188 1.4896 -0.5678 0.3749 28566TIP3 H247208 7.118 3.030 10.069 -0.3607 1.3302 2.1035 28567TIP3 OH247209 2.740 3.477 8.066 0.1984 -0.2277 -0.1284 28567TIP3 H147210 2.715 3.569 8.073 -2.2729 -0.7525 -1.0987 28567TIP3 H247211 2.685 3.442 7.996 -0.6367 -2.9870 1.7430 28568TIP3 OH247212 7.750 10.921 7.784 -0.1321 0.2245 -0.5449 28568TIP3 H147213 7.730 11.012 7.759 2.8422 1.0051 -0.4021 28568TIP3 H247214 7.821 10.895 7.725 -0.5050 -1.8217 -0.1594 28569TIP3 OH247215 1.725 11.086 2.568 0.0778 -0.7016 -0.3858 28569TIP3 H147216 1.643 11.136 2.571 1.1932 1.1895 0.6178 28569TIP3 H247217 1.755 11.096 2.478 0.3356 0.5892 -0.1789 28570TIP3 OH247218 7.779 7.227 10.027 0.3029 0.2566 0.1336 28570TIP3 H147219 7.829 7.284 10.086 0.3162 0.9473 -0.5265 28570TIP3 H247220 7.843 7.199 9.961 0.1265 0.0802 0.0379 28571TIP3 OH247221 1.022 11.210 9.906 0.2298 0.5337 0.4056 28571TIP3 H147222 1.055 11.140 9.849 2.1446 -0.9285 3.0634 28571TIP3 H247223 1.089 11.278 9.902 1.2175 -0.2730 1.9948 28572TIP3 OH247224 10.631 2.721 0.898 -0.3071 0.0308 0.3344 28572TIP3 H147225 10.631 2.642 0.952 0.5141 0.9068 1.6751 28572TIP3 H247226 10.717 2.760 0.912 -0.2154 0.5143 -1.3331 28573TIP3 OH247227 3.011 0.292 8.990 0.0267 -0.0347 0.2190 28573TIP3 H147228 2.960 0.255 9.061 -1.1678 -0.6665 -0.9162 28573TIP3 H247229 3.060 0.217 8.954 0.0555 0.1217 -0.0726 28574TIP3 OH247230 5.816 11.657 7.699 -0.4379 -0.6766 -0.3532 28574TIP3 H147231 5.836 11.716 7.626 -0.7309 -2.1213 -1.6510 28574TIP3 H247232 5.724 11.674 7.719 -0.4012 -0.3787 -0.4275 28575TIP3 OH247233 0.356 2.884 9.485 0.0720 -0.2362 0.1580 28575TIP3 H147234 0.338 2.978 9.487 0.6985 -0.1209 0.7308 28575TIP3 H247235 0.298 2.848 9.553 -1.6121 -0.5499 -1.3688 28576TIP3 OH247236 1.215 5.834 1.543 0.3233 0.5092 -0.5651 28576TIP3 H147237 1.295 5.806 1.588 -0.7464 1.5174 2.2470 28576TIP3 H247238 1.199 5.922 1.577 -1.1830 0.9292 -2.2269 28577TIP3 OH247239 4.494 10.150 9.074 -0.1015 -0.2808 0.5732 28577TIP3 H147240 4.487 10.084 9.005 -0.5532 0.1063 0.2456 28577TIP3 H247241 4.427 10.214 9.053 0.9540 0.7891 0.3609 28578TIP3 OH247242 11.608 9.558 8.827 0.1829 -0.1462 0.1050 28578TIP3 H147243 11.626 9.475 8.871 -0.0399 -0.4730 -0.4104 28578TIP3 H247244 11.540 9.538 8.764 2.2809 -0.3297 -2.2617 28579TIP3 OH247245 0.943 9.728 10.098 -0.0376 0.4908 0.1317 28579TIP3 H147246 0.962 9.814 10.136 -1.0103 -0.3571 2.7031 28579TIP3 H247247 1.005 9.669 10.141 -1.0390 -0.4897 0.2479 28580TIP3 OH247248 10.637 7.072 9.937 0.6512 0.5483 -0.2804 28580TIP3 H147249 10.619 7.098 9.847 0.0908 0.2356 -0.2624 28580TIP3 H247250 10.551 7.062 9.977 0.7948 -1.8041 -0.4264 28581TIP3 OH247251 8.242 5.337 1.174 0.0505 0.0852 0.2539 28581TIP3 H147252 8.193 5.418 1.185 -1.0795 -0.6868 1.1278 28581TIP3 H247253 8.193 5.272 1.224 1.2389 -1.0212 0.0404 28582TIP3 OH247254 2.372 3.420 10.322 -0.0924 -0.2724 -0.1211 28582TIP3 H147255 2.410 3.448 10.405 -0.9833 1.0500 -0.1167 28582TIP3 H247256 2.303 3.359 10.347 0.0078 -0.3061 0.0743 28583TIP3 OH247257 11.136 2.220 3.773 -0.0219 -0.6866 0.1854 28583TIP3 H147258 11.114 2.173 3.693 0.7653 -2.7626 1.1142 28583TIP3 H247259 11.055 2.263 3.798 -0.2463 0.1364 -1.7792 28584TIP3 OH247260 9.508 1.798 1.767 0.0012 0.1952 0.8084 28584TIP3 H147261 9.454 1.772 1.842 -0.9156 -2.0635 -0.5426 28584TIP3 H247262 9.451 1.787 1.691 1.5788 0.2536 -0.4343 28585TIP3 OH247263 8.197 3.110 3.086 0.1545 0.1912 -0.0305 28585TIP3 H147264 8.242 3.094 3.169 0.2798 -1.3514 -0.3618 28585TIP3 H247265 8.105 3.092 3.104 -0.1552 1.9061 0.2731 28586TIP3 OH247266 8.687 3.151 0.859 0.1895 0.2908 -0.2718 28586TIP3 H147267 8.704 3.082 0.795 -0.2912 -1.4449 1.4051 28586TIP3 H247268 8.765 3.206 0.856 0.1758 0.2788 -2.3283 28587TIP3 OH247269 1.695 6.227 3.680 -0.3014 -0.0901 0.1984 28587TIP3 H147270 1.619 6.269 3.721 -0.0273 0.4959 0.1126 28587TIP3 H247271 1.766 6.240 3.743 0.0421 0.5218 -0.3078 28588TIP3 OH247272 1.231 5.297 2.665 0.4583 0.0754 -0.1646 28588TIP3 H147273 1.210 5.213 2.708 -0.2379 0.3957 0.1333 28588TIP3 H247274 1.157 5.313 2.606 -0.8498 1.8324 1.8032 28589TIP3 OH247275 1.940 3.126 7.994 -0.1809 0.3366 0.5349 28589TIP3 H147276 1.934 3.201 8.053 0.6862 0.2927 0.6962 28589TIP3 H247277 1.983 3.161 7.916 0.6962 -0.0984 0.8139 28590TIP3 OH247278 11.104 2.956 0.872 0.6518 0.3547 0.2723 28590TIP3 H147279 11.163 3.031 0.864 1.6996 -0.3444 1.1770 28590TIP3 H247280 11.139 2.905 0.946 -0.6868 -0.4435 0.3961 28591TIP3 OH247281 8.063 1.722 9.165 -0.4139 -0.3582 0.3713 28591TIP3 H147282 8.148 1.699 9.128 -0.4983 1.2275 -0.9417 28591TIP3 H247283 8.000 1.668 9.118 -0.1590 -1.6491 1.4543 28592TIP3 OH247284 10.179 1.217 8.965 -0.4893 0.1188 0.1647 28592TIP3 H147285 10.208 1.302 8.932 -0.5081 0.7304 1.6496 28592TIP3 H247286 10.089 1.208 8.934 0.0316 -0.1280 -1.3723 28593TIP3 OH247287 7.576 12.027 10.067 -0.2973 -0.4692 0.3376 28593TIP3 H147288 7.639 12.061 10.130 -0.5622 -0.3814 0.5536 28593TIP3 H247289 7.498 12.008 10.118 -0.2222 -1.2219 0.1940 28594TIP3 OH247290 6.859 9.961 1.502 -0.2461 -0.1009 0.1579 28594TIP3 H147291 6.945 9.936 1.538 -0.2786 -0.7994 -0.2219 28594TIP3 H247292 6.849 9.904 1.425 -1.0616 -0.0338 0.2152 28595TIP3 OH247293 2.646 1.036 0.270 -0.0909 -0.0251 -0.5918 28595TIP3 H147294 2.741 1.034 0.280 -0.1733 1.2542 0.9712 28595TIP3 H247295 2.613 1.041 0.360 -1.5926 0.4899 -1.1386 28596TIP3 OH247296 11.236 10.319 10.644 -0.5247 0.1551 0.6219 28596TIP3 H147297 11.193 10.371 10.711 0.4552 0.8733 0.7124 28596TIP3 H247298 11.318 10.292 10.684 -0.2966 -0.0925 -0.0035 28597TIP3 OH247299 8.603 11.715 9.921 0.2574 -1.4433 0.0138 28597TIP3 H147300 8.619 11.669 10.003 1.5684 -0.3853 0.3919 28597TIP3 H247301 8.637 11.804 9.936 -0.8388 -0.7819 -1.1712 28598TIP3 OH247302 6.187 7.882 2.438 0.5917 0.0996 -0.7474 28598TIP3 H147303 6.143 7.849 2.516 -0.8422 -0.0913 -1.6005 28598TIP3 H247304 6.242 7.954 2.470 0.3852 -0.2758 0.4907 28599TIP3 OH247305 11.854 4.832 1.139 -0.5355 0.0772 -0.1426 28599TIP3 H147306 11.928 4.783 1.104 -1.3632 -1.6042 0.3560 28599TIP3 H247307 11.777 4.792 1.099 -1.3444 -0.2411 1.5993 28600TIP3 OH247308 7.077 6.679 4.525 -0.2672 0.6362 -0.5679 28600TIP3 H147309 7.039 6.726 4.450 -0.3184 0.8281 -0.4221 28600TIP3 H247310 7.041 6.724 4.602 -1.0827 -0.2404 -0.4095 28601TIP3 OH247311 3.465 11.547 3.014 0.0259 -0.5365 0.5240 28601TIP3 H147312 3.427 11.460 3.028 0.2979 -0.7066 0.2204 28601TIP3 H247313 3.457 11.563 2.920 0.5546 -0.5088 0.4778 28602TIP3 OH247314 6.692 1.878 9.727 -0.1183 -0.3913 -0.1112 28602TIP3 H147315 6.707 1.871 9.821 -1.7172 -1.5274 0.1110 28602TIP3 H247316 6.615 1.935 9.720 -1.1193 -1.7447 -0.5769 28603TIP3 OH247317 5.841 5.164 0.486 0.3010 -0.3864 0.3587 28603TIP3 H147318 5.901 5.089 0.482 0.0644 -0.7031 2.0061 28603TIP3 H247319 5.806 5.162 0.575 -1.7552 0.1257 -0.3818 28604TIP3 OH247320 1.680 11.486 9.319 -0.1465 -0.1139 0.0549 28604TIP3 H147321 1.718 11.473 9.405 -1.6959 -4.3571 0.3096 28604TIP3 H247322 1.593 11.521 9.336 0.0651 0.4231 0.0667 28605TIP3 OH247323 3.519 4.498 2.414 -0.3669 0.8031 -0.3653 28605TIP3 H147324 3.451 4.478 2.479 -0.1146 -1.4076 -0.7075 28605TIP3 H247325 3.493 4.582 2.377 -1.7497 1.0216 0.9996 28606TIP3 OH247326 7.274 5.369 0.374 -0.2275 0.4381 0.0332 28606TIP3 H147327 7.275 5.464 0.363 -0.1626 0.3543 -0.7702 28606TIP3 H247328 7.182 5.348 0.390 -0.0481 0.7724 1.7217 28607TIP3 OH247329 5.960 3.703 10.957 0.3223 0.0243 0.1784 28607TIP3 H147330 5.876 3.677 10.920 -0.1222 1.0359 0.4409 28607TIP3 H247331 5.969 3.796 10.935 1.7237 -0.2396 -0.4941 28608TIP3 OH247332 2.769 9.208 1.218 0.1403 -0.1951 0.7795 28608TIP3 H147333 2.749 9.161 1.300 -0.0179 -0.2334 0.7195 28608TIP3 H247334 2.864 9.215 1.217 0.2206 -1.1715 0.4252 28609TIP3 OH247335 6.143 6.297 0.596 -0.0966 0.0301 0.2576 28609TIP3 H147336 6.218 6.248 0.631 1.5786 2.5402 0.4548 28609TIP3 H247337 6.109 6.241 0.527 0.6856 -2.0851 1.4724 28610TIP3 OH247338 1.719 7.740 9.696 -0.5982 -0.1422 -0.0543 28610TIP3 H147339 1.688 7.716 9.609 -1.7471 -2.1702 0.8422 28610TIP3 H247340 1.737 7.657 9.739 0.4504 0.8240 1.4980 28611TIP3 OH247341 4.286 2.519 9.867 -0.1501 0.0178 -0.0527 28611TIP3 H147342 4.208 2.495 9.816 0.4246 0.2937 -1.0800 28611TIP3 H247343 4.251 2.574 9.937 -0.8047 0.9294 -1.0448 28612TIP3 OH247344 11.124 5.804 9.077 -0.1464 0.6169 -0.1849 28612TIP3 H147345 11.054 5.868 9.074 -1.6860 -0.7498 2.2974 28612TIP3 H247346 11.097 5.742 9.146 1.9626 -1.8047 -1.3345 28613TIP3 OH247347 10.252 11.810 1.717 -0.3281 0.0261 0.4590 28613TIP3 H147348 10.298 11.730 1.690 0.4682 0.8455 -0.7102 28613TIP3 H247349 10.179 11.778 1.771 -2.1059 -1.7947 -2.6986 28614TIP3 OH247350 3.085 7.372 8.988 -0.5813 0.0718 -0.0151 28614TIP3 H147351 2.994 7.348 8.972 -0.4069 -0.6112 -0.0108 28614TIP3 H247352 3.090 7.382 9.083 -0.5551 -0.3127 0.0267 28615TIP3 OH247353 4.507 10.463 3.731 0.5973 -0.3402 0.3776 28615TIP3 H147354 4.434 10.427 3.681 1.1251 3.1155 -3.4256 28615TIP3 H247355 4.466 10.514 3.801 -0.6657 0.5342 -0.9450 28616TIP3 OH247356 7.372 0.749 1.098 -0.4282 0.5470 0.8607 28616TIP3 H147357 7.356 0.774 1.189 -2.7642 -2.1231 1.3167 28616TIP3 H247358 7.289 0.763 1.054 0.0262 -0.2983 -0.3248 28617TIP3 OH247359 0.865 2.519 8.748 0.6607 -0.0978 -0.5383 28617TIP3 H147360 0.895 2.533 8.837 1.6889 -0.0021 -0.8883 28617TIP3 H247361 0.853 2.424 8.741 -1.2389 0.0384 0.2457 28618TIP3 OH247362 0.842 3.830 1.865 -0.2702 0.4558 -0.0358 28618TIP3 H147363 0.798 3.810 1.782 1.1140 -0.3476 -0.6041 28618TIP3 H247364 0.861 3.744 1.903 -0.3489 0.8130 0.8332 28619TIP3 OH247365 0.141 6.261 9.016 0.2851 -0.4879 0.0636 28619TIP3 H147366 0.131 6.333 9.079 -2.3998 -1.0379 0.3531 28619TIP3 H247367 0.175 6.303 8.937 -1.8937 1.3094 -0.0195 28620TIP3 OH247368 10.365 7.915 8.950 -0.2468 0.0815 0.5994 28620TIP3 H147369 10.285 7.967 8.955 0.2731 1.0471 -0.4262 28620TIP3 H247370 10.381 7.906 8.856 1.0893 0.3311 0.7848 28621TIP3 OH247371 3.490 1.286 1.448 -0.4117 -0.2860 -0.0008 28621TIP3 H147372 3.525 1.203 1.416 1.7638 1.0133 -1.3081 28621TIP3 H247373 3.489 1.343 1.371 -1.1458 1.1164 0.9933 28622TIP3 OH247374 6.946 9.891 8.228 0.2801 0.0667 -0.5378 28622TIP3 H147375 6.882 9.857 8.291 0.5909 0.5734 0.0586 28622TIP3 H247376 6.947 9.985 8.243 1.1586 0.0667 -0.5451 28623TIP3 OH247377 7.772 7.223 10.765 -0.5498 0.1279 -0.7021 28623TIP3 H147378 7.770 7.195 10.857 -1.4157 0.4241 -0.6142 28623TIP3 H247379 7.828 7.159 10.722 -2.4413 -1.8005 -0.5112 28624TIP3 OH247380 9.706 8.788 7.891 -0.0618 -0.3244 -0.1160 28624TIP3 H147381 9.666 8.870 7.921 -0.9166 -1.2979 1.5607 28624TIP3 H247382 9.789 8.815 7.852 0.4417 1.2300 1.8647 28625TIP3 OH247383 8.614 0.408 2.675 0.1918 0.0677 -0.2055 28625TIP3 H147384 8.636 0.456 2.595 -2.2291 0.1763 -0.8784 28625TIP3 H247385 8.557 0.337 2.646 0.4157 -0.7674 1.2753 28626TIP3 OH247386 11.318 3.656 9.417 -0.3016 -0.2220 -0.1542 28626TIP3 H147387 11.328 3.656 9.322 1.5936 2.0742 -0.0295 28626TIP3 H247388 11.378 3.588 9.448 -0.4958 -0.5769 -0.5447 28627TIP3 OH247389 4.304 4.881 3.832 -0.4274 -0.5034 0.1689 28627TIP3 H147390 4.348 4.942 3.892 1.3838 -1.2442 -0.3650 28627TIP3 H247391 4.350 4.798 3.844 -0.0375 -0.6890 -2.1999 28628TIP3 OH247392 4.952 10.224 1.412 -0.0303 -0.2455 -0.6656 28628TIP3 H147393 4.910 10.208 1.327 -2.1971 -0.9132 0.4688 28628TIP3 H247394 4.892 10.282 1.458 0.3871 -1.0503 0.9523 28629TIP3 OH247395 7.497 7.893 9.092 -0.2056 -0.1226 -0.1840 28629TIP3 H147396 7.431 7.962 9.098 -1.1143 -0.7947 -1.8592 28629TIP3 H247397 7.446 7.813 9.078 0.9134 -0.8541 -0.1520 28630TIP3 OH247398 2.863 2.030 9.404 0.0304 -0.3062 -0.4761 28630TIP3 H147399 2.831 1.948 9.366 1.9429 -2.3537 2.0392 28630TIP3 H247400 2.832 2.029 9.494 -0.1328 1.9397 -0.4430 28631TIP3 OH247401 2.123 12.143 3.065 0.1309 0.4440 0.1728 28631TIP3 H147402 2.152 12.139 2.974 -0.5385 -0.5437 -0.0277 28631TIP3 H247403 2.109 12.051 3.089 -0.6743 0.7468 0.9362 28632TIP3 OH247404 12.028 4.496 11.053 0.2963 -0.0352 0.4909 28632TIP3 H147405 12.114 4.503 0.027 -0.3234 -1.2085 2.0194 28632TIP3 H247406 11.968 4.473 0.056 -1.2134 0.2910 -0.6355 28633TIP3 OH247407 8.166 4.930 8.513 1.3268 0.1697 -0.2597 28633TIP3 H147408 8.242 4.882 8.545 -1.0545 -3.0653 1.1574 28633TIP3 H247409 8.091 4.879 8.544 -1.5320 4.0034 -0.1404 28634TIP3 OH247410 0.825 2.084 10.715 -0.3245 0.0966 0.1123 28634TIP3 H147411 0.850 2.051 10.802 0.1602 -2.0484 -0.7813 28634TIP3 H247412 0.853 2.175 10.716 -1.4019 0.5076 2.6092 28635TIP3 OH247413 9.771 5.996 7.321 -0.2363 0.1920 0.2953 28635TIP3 H147414 9.708 5.972 7.253 -1.6156 -0.3401 1.6957 28635TIP3 H247415 9.769 6.092 7.324 -0.3334 0.2068 -0.2607 28636TIP3 OH247416 11.926 2.263 8.211 0.3248 0.2309 0.3560 28636TIP3 H147417 11.834 2.284 8.198 -0.2271 -2.3089 -0.2479 28636TIP3 H247418 11.947 2.297 8.298 -0.8534 1.7662 0.0764 28637TIP3 OH247419 7.076 3.489 2.426 -0.1268 0.1423 0.2727 28637TIP3 H147420 7.042 3.422 2.485 1.1609 -0.9302 -0.1461 28637TIP3 H247421 7.034 3.470 2.342 -0.1020 0.1439 0.2601 28638TIP3 OH247422 8.104 1.446 9.056 0.0815 -0.0027 -0.1431 28638TIP3 H147423 8.178 1.505 9.042 1.5732 -1.6637 0.3052 28638TIP3 H247424 8.143 1.359 9.054 -1.7876 -0.9087 0.7187 28639TIP3 OH247425 5.059 6.387 1.540 0.1106 0.0486 1.0908 28639TIP3 H147426 4.994 6.454 1.521 0.1592 0.4387 2.2144 28639TIP3 H247427 5.105 6.374 1.458 -1.2455 -0.0900 0.3282 28640TIP3 OH247428 3.243 10.167 0.187 0.4076 -0.2564 -0.1219 28640TIP3 H147429 3.322 10.157 0.133 -0.4078 -1.6123 -1.1293 28640TIP3 H247430 3.176 10.199 0.126 -0.0763 -0.0823 0.4925 28641TIP3 OH247431 2.552 10.742 7.808 0.2242 -0.0155 0.0679 28641TIP3 H147432 2.541 10.743 7.713 1.6886 -2.1669 -0.2005 28641TIP3 H247433 2.480 10.688 7.841 -1.1819 1.9536 0.4121 28642TIP3 OH247434 6.704 0.597 8.380 -0.1414 0.2034 0.5638 28642TIP3 H147435 6.770 0.586 8.311 -1.5143 1.5030 -1.0503 28642TIP3 H247436 6.695 0.692 8.388 -2.7086 0.0946 -0.2239 28643TIP3 OH247437 0.064 5.437 9.896 0.3445 -0.2501 0.8781 28643TIP3 H147438 12.156 5.457 9.842 0.4048 -1.0438 0.4836 28643TIP3 H247439 0.068 5.341 9.898 1.9177 -0.2330 0.0651 28644TIP3 OH247440 4.867 0.294 1.960 0.3228 -0.1926 -0.1563 28644TIP3 H147441 4.917 0.301 2.041 -0.1268 -0.5525 0.1570 28644TIP3 H247442 4.837 0.203 1.957 -0.8927 0.1726 0.0185 28645TIP3 OH247443 3.947 7.774 7.161 -0.2174 -0.6903 -0.1371 28645TIP3 H147444 3.878 7.724 7.204 -0.2027 0.4129 1.2423 28645TIP3 H247445 4.006 7.708 7.125 0.3214 -1.7043 2.4326 28646TIP3 OH247446 1.439 1.664 8.345 0.5886 -0.0732 -0.6586 28646TIP3 H147447 1.345 1.654 8.362 0.8595 1.0870 2.0070 28646TIP3 H247448 1.469 1.576 8.323 -0.7673 -0.8980 0.6230 28647TIP3 OH247449 10.197 6.411 0.178 0.0749 0.0835 0.3369 28647TIP3 H147450 10.173 6.489 0.230 -0.4725 0.0476 0.1488 28647TIP3 H247451 10.290 6.399 0.194 0.0346 0.4220 0.8516 28648TIP3 OH247452 9.771 8.653 2.554 0.5752 -0.0299 -0.6332 28648TIP3 H147453 9.744 8.691 2.470 -0.5892 -0.7123 -0.5835 28648TIP3 H247454 9.787 8.729 2.610 1.9409 0.4542 -1.6208 28649TIP3 OH247455 3.019 10.816 7.533 0.5771 0.3539 -0.0061 28649TIP3 H147456 3.047 10.776 7.450 -0.3332 -0.4011 0.0392 28649TIP3 H247457 2.926 10.833 7.521 0.1832 -0.7992 1.2771 28650TIP3 OH247458 10.562 8.782 7.777 0.0826 0.4061 0.7529 28650TIP3 H147459 10.626 8.740 7.834 1.4624 1.3342 -0.0530 28650TIP3 H247460 10.560 8.873 7.804 1.3089 1.0392 -1.0641 28651TIP3 OH247461 10.124 6.913 2.253 -0.1801 -1.1278 -0.2433 28651TIP3 H147462 10.186 6.902 2.181 0.1212 -1.6037 0.0786 28651TIP3 H247463 10.039 6.890 2.217 -0.1223 -0.8006 -0.5977 28652TIP3 OH247464 2.090 5.160 0.326 0.7652 0.6279 0.1959 28652TIP3 H147465 2.049 5.239 0.362 -0.9047 0.0388 -0.2952 28652TIP3 H247466 2.095 5.100 0.401 -2.8431 -0.6518 -0.3818 28653TIP3 OH247467 7.129 5.908 1.794 0.6393 -0.2162 -0.2109 28653TIP3 H147468 7.099 5.833 1.743 0.2142 -0.8420 0.9437 28653TIP3 H247469 7.142 5.874 1.882 1.2647 0.8789 0.1347 28654TIP3 OH247470 1.583 8.342 7.916 0.0316 -0.0759 0.6697 28654TIP3 H147471 1.608 8.303 8.000 1.9028 -2.1845 -0.7358 28654TIP3 H247472 1.662 8.388 7.887 -0.5694 0.5655 0.0006 28655TIP3 OH247473 3.654 1.374 8.954 0.1587 0.2132 -0.5493 28655TIP3 H147474 3.573 1.424 8.966 0.4779 0.5665 0.2330 28655TIP3 H247475 3.679 1.347 9.043 0.4192 -0.6731 -0.8730 28656TIP3 OH247476 0.337 0.439 0.355 -0.2739 0.4032 -0.6652 28656TIP3 H147477 0.387 0.449 0.436 -0.5946 2.4034 -0.6750 28656TIP3 H247478 0.298 0.351 0.361 -0.6017 0.6549 1.5133 28657TIP3 OH247479 3.636 9.693 10.049 -0.3399 -0.6518 0.3528 28657TIP3 H147480 3.674 9.744 9.977 1.9897 -2.8478 -0.1091 28657TIP3 H247481 3.548 9.671 10.019 -0.3964 0.7324 -0.6035 28658TIP3 OH247482 3.096 7.897 0.316 0.5616 0.5575 -0.9275 28658TIP3 H147483 3.188 7.921 0.303 0.6779 0.9029 0.3317 28658TIP3 H247484 3.046 7.966 0.271 0.9177 0.2702 -1.7635 28659TIP3 OH247485 5.254 11.834 9.004 -0.0066 0.2600 0.6753 28659TIP3 H147486 5.164 11.852 9.031 -0.8190 -1.1352 -0.9323 28659TIP3 H247487 5.258 11.739 8.996 1.8085 0.2521 1.2829 28660TIP3 OH247488 9.176 3.160 10.241 -0.0453 0.1680 0.2222 28660TIP3 H147489 9.220 3.244 10.245 1.5512 -0.5790 -0.5481 28660TIP3 H247490 9.152 3.149 10.149 -1.8311 0.5197 0.6099 28661TIP3 OH247491 9.583 6.646 7.667 0.7555 -0.2898 -0.7245 28661TIP3 H147492 9.561 6.574 7.608 -0.9850 0.0190 -0.5074 28661TIP3 H247493 9.647 6.698 7.619 -0.8115 0.1027 -2.4997 28662TIP3 OH247494 6.528 9.539 10.264 0.3527 0.8626 0.5099 28662TIP3 H147495 6.506 9.585 10.345 -1.9750 2.2696 -0.8300 28662TIP3 H247496 6.553 9.608 10.203 -0.8992 0.1840 -0.8369 28663TIP3 OH247497 10.635 4.099 2.689 0.4870 -0.0714 -0.2494 28663TIP3 H147498 10.627 4.162 2.618 -0.3231 -0.8554 -0.8719 28663TIP3 H247499 10.587 4.022 2.659 0.4294 -0.5521 0.9945 28664TIP3 OH247500 0.911 4.514 2.440 -0.4916 -0.1010 0.4377 28664TIP3 H147501 0.872 4.436 2.480 -1.7335 0.0902 -0.3140 28664TIP3 H247502 0.890 4.505 2.347 -3.1233 2.3929 0.6350 28665TIP3 OH247503 0.388 5.995 8.136 0.5183 -0.3569 -0.1651 28665TIP3 H147504 0.439 6.062 8.090 -0.8256 1.1353 0.4325 28665TIP3 H247505 0.351 5.941 8.067 -0.2192 0.9129 -0.7955 28666TIP3 OH247506 3.029 8.141 0.213 -0.3736 -0.1502 -0.6642 28666TIP3 H147507 3.114 8.176 0.188 0.1317 0.1650 1.2851 28666TIP3 H247508 2.971 8.217 0.215 -0.4533 -0.2018 -1.0394 28667TIP3 OH247509 3.081 1.041 7.892 -0.4240 0.1878 -0.3326 28667TIP3 H147510 2.987 1.019 7.889 -0.5335 0.5427 0.3375 28667TIP3 H247511 3.083 1.136 7.906 0.0357 0.1274 0.0284 28668TIP3 OH247512 5.590 11.478 10.230 0.2100 0.2619 -0.2441 28668TIP3 H147513 5.538 11.407 10.193 2.6148 -1.2612 -0.9686 28668TIP3 H247514 5.526 11.540 10.264 -2.0236 -2.2319 0.4095 28669TIP3 OH247515 3.383 2.751 3.721 0.4006 -0.2228 -0.9406 28669TIP3 H147516 3.374 2.845 3.711 -0.2511 -0.2241 -0.4375 28669TIP3 H247517 3.418 2.720 3.637 -0.9464 0.2546 -1.7025 28670TIP3 OH247518 10.758 11.470 9.806 -0.0741 -0.7991 -0.5691 28670TIP3 H147519 10.790 11.508 9.725 0.1170 0.4308 0.0697 28670TIP3 H247520 10.803 11.517 9.875 -1.6298 -0.5035 0.3048 28671TIP3 OH247521 5.231 5.562 1.865 -0.0846 -0.0572 -0.2777 28671TIP3 H147522 5.308 5.596 1.819 -0.0337 0.0158 -0.1409 28671TIP3 H247523 5.255 5.473 1.890 -0.1992 -0.1778 -0.5925 28672TIP3 OH247524 11.104 7.385 8.937 0.7031 0.2937 -0.4906 28672TIP3 H147525 11.146 7.360 9.019 2.2048 0.6253 -1.1117 28672TIP3 H247526 11.019 7.421 8.962 0.9625 -0.0059 0.8666 28673TIP3 OH247527 5.005 4.105 10.314 0.2769 0.4215 0.3587 28673TIP3 H147528 4.981 4.013 10.314 -0.4899 0.6152 0.2230 28673TIP3 H247529 5.100 4.105 10.304 0.5017 -0.4000 2.1066 28674TIP3 OH247530 0.848 2.766 1.130 0.0204 0.1318 -0.5409 28674TIP3 H147531 0.846 2.735 1.221 -1.2878 -0.0530 -0.6085 28674TIP3 H247532 0.915 2.713 1.088 0.7119 0.2865 0.3357 28675TIP3 OH247533 4.386 5.350 8.587 -0.1106 0.5682 0.1666 28675TIP3 H147534 4.413 5.413 8.655 1.7853 1.8238 -1.6270 28675TIP3 H247535 4.293 5.369 8.572 -0.1213 1.4272 1.2042 28676TIP3 OH247536 4.136 6.730 3.413 -0.5650 0.7205 0.3054 28676TIP3 H147537 4.096 6.644 3.404 1.7339 -0.4056 0.0233 28676TIP3 H247538 4.188 6.724 3.493 0.5436 1.4133 -0.3298 28677TIP3 OH247539 5.943 7.034 10.256 0.3605 0.2664 0.2298 28677TIP3 H147540 5.882 7.075 10.317 1.2797 0.2585 1.1898 28677TIP3 H247541 5.899 6.955 10.226 -1.4671 1.8635 -1.6634 28678TIP3 OH247542 10.840 10.430 10.546 -0.6687 -0.2803 -0.5135 28678TIP3 H147543 10.846 10.335 10.536 -0.1062 -0.5918 1.9414 28678TIP3 H247544 10.905 10.465 10.485 -0.3885 -1.5145 -0.9512 28679TIP3 OH247545 3.563 6.537 10.446 0.1940 -0.4150 0.6332 28679TIP3 H147546 3.530 6.609 10.499 -0.7562 -0.4159 0.0575 28679TIP3 H247547 3.658 6.539 10.460 -0.0595 -0.7727 2.7700 28680TIP3 OH247548 10.943 0.451 7.792 0.9200 0.0736 -0.0754 28680TIP3 H147549 10.970 0.472 7.702 0.7035 -3.1916 -1.0299 28680TIP3 H247550 10.990 0.515 7.846 3.2389 0.4414 -2.3115 28681TIP3 OH247551 10.089 8.297 9.684 -0.3451 0.0139 -0.1083 28681TIP3 H147552 10.179 8.311 9.712 -0.5270 -0.6248 0.8127 28681TIP3 H247553 10.037 8.360 9.734 -0.4398 0.2756 -0.5235 28682TIP3 OH247554 8.443 3.243 0.898 0.0653 0.2975 0.3166 28682TIP3 H147555 8.414 3.152 0.907 0.9713 -0.0079 0.2522 28682TIP3 H247556 8.532 3.237 0.866 0.0223 1.2276 -0.0123 28683TIP3 OH247557 6.534 9.743 2.669 0.0357 -0.6936 0.0454 28683TIP3 H147558 6.475 9.806 2.710 -1.2246 -2.4407 1.0204 28683TIP3 H247559 6.614 9.794 2.653 -0.6989 0.9988 1.3383 28684TIP3 OH247560 3.671 4.980 8.760 0.2214 0.0902 -0.1317 28684TIP3 H147561 3.593 4.993 8.813 -0.8552 -1.5505 -1.2481 28684TIP3 H247562 3.728 4.925 8.814 -1.8757 -3.6721 -1.3871 28685TIP3 OH247563 5.398 8.466 9.187 0.3218 0.2184 0.7107 28685TIP3 H147564 5.305 8.475 9.208 0.4138 -0.0364 1.2351 28685TIP3 H247565 5.429 8.556 9.176 0.1100 0.3245 0.9658 28686TIP3 OH247566 8.180 7.529 2.605 -0.4043 0.5295 -0.0055 28686TIP3 H147567 8.111 7.498 2.663 -0.7500 -0.6787 -1.0165 28686TIP3 H247568 8.233 7.451 2.586 -0.0554 0.9767 -0.9611 28687TIP3 OH247569 5.277 5.326 10.086 0.2972 -0.4456 0.2044 28687TIP3 H147570 5.182 5.326 10.097 0.3380 0.5338 0.6553 28687TIP3 H247571 5.295 5.407 10.038 0.9491 -0.3726 0.5654 28688TIP3 OH247572 3.973 10.606 0.343 0.2359 -0.6894 0.0526 28688TIP3 H147573 4.049 10.650 0.304 1.8949 -0.6217 3.1009 28688TIP3 H247574 3.991 10.513 0.332 -0.1826 -0.6796 -0.8236 28689TIP3 OH247575 11.502 3.105 8.153 -1.0048 -0.1571 -0.2408 28689TIP3 H147576 11.452 3.024 8.150 0.4543 -1.2574 2.0315 28689TIP3 H247577 11.557 3.103 8.075 -2.3358 -0.3562 -1.2085 28690TIP3 OH247578 7.168 3.227 11.028 0.0494 -0.0829 -0.5446 28690TIP3 H147579 7.259 3.228 10.996 -0.4463 -0.7979 -2.0562 28690TIP3 H247580 7.122 3.287 10.970 -0.5851 -0.2504 -0.2179 28691TIP3 OH247581 7.317 7.089 3.853 0.5780 -0.2439 -0.0622 28691TIP3 H147582 7.319 7.004 3.896 -2.3387 -0.3615 0.0188 28691TIP3 H247583 7.224 7.107 3.838 1.2492 1.4345 -3.0739 28692TIP3 OH247584 3.613 11.780 1.949 -0.3804 0.4282 -0.4299 28692TIP3 H147585 3.526 11.765 1.985 -0.6977 -0.2113 -1.4183 28692TIP3 H247586 3.597 11.832 1.870 -0.0133 -0.8375 -1.3739 28693TIP3 OH247587 0.034 1.801 9.535 0.6794 0.3732 -0.1675 28693TIP3 H147588 12.112 1.830 9.549 0.3162 0.7048 -2.7080 28693TIP3 H247589 0.029 1.705 9.531 0.4865 0.3790 -0.0462 28694TIP3 OH247590 6.201 0.573 1.919 -0.5670 0.3685 -0.2749 28694TIP3 H147591 6.275 0.542 1.867 -0.9547 1.1915 -1.3600 28694TIP3 H247592 6.186 0.503 1.983 0.9651 0.0780 -0.1968 28695TIP3 OH247593 7.274 8.220 1.435 0.3422 -0.0108 -0.4183 28695TIP3 H147594 7.208 8.154 1.457 -1.5296 1.3526 -1.5469 28695TIP3 H247595 7.265 8.286 1.504 -1.3456 1.3865 -1.8624 28696TIP3 OH247596 0.380 7.433 8.141 0.1663 0.7460 0.0854 28696TIP3 H147597 0.439 7.504 8.114 -1.0418 1.7060 -0.1360 28696TIP3 H247598 0.385 7.370 8.069 -0.0474 1.4318 -0.5475 28697TIP3 OH247599 3.785 11.819 2.160 0.2394 -0.6540 -0.0930 28697TIP3 H147600 3.713 11.809 2.096 -0.2299 -0.3819 0.3844 28697TIP3 H247601 3.761 11.761 2.232 0.3234 -0.3025 0.2203 28698TIP3 OH247602 5.061 1.539 0.239 -0.3892 -0.4998 0.2959 28698TIP3 H147603 5.024 1.609 0.293 0.1043 1.1214 -1.3684 28698TIP3 H247604 5.047 1.567 0.149 1.5562 -1.6084 -0.4335 28699TIP3 OH247605 5.811 4.788 0.253 0.3306 0.3850 -0.6240 28699TIP3 H147606 5.826 4.695 0.235 1.1645 0.2608 0.5938 28699TIP3 H247607 5.896 4.821 0.281 0.3233 1.8053 -2.1134 28700TIP3 OH247608 2.897 10.694 10.029 0.1886 0.1796 0.0050 28700TIP3 H147609 2.968 10.703 9.966 0.4016 -1.2890 -0.0071 28700TIP3 H247610 2.818 10.684 9.974 0.6457 -3.6327 -0.2576 28701TIP3 OH247611 11.201 11.916 2.459 -0.1224 0.0283 0.1473 28701TIP3 H147612 11.189 11.822 2.468 -1.8153 -0.0992 -2.4661 28701TIP3 H247613 11.115 11.954 2.477 0.3259 1.0170 0.3057 28702TIP3 OH247614 5.025 1.345 9.699 0.1782 0.3380 0.0443 28702TIP3 H147615 5.004 1.309 9.785 -0.7703 1.8285 0.4695 28702TIP3 H247616 5.095 1.289 9.666 0.2808 -0.5014 1.6041 28703TIP3 OH247617 7.506 1.276 9.009 0.0799 -0.1405 0.0347 28703TIP3 H147618 7.592 1.243 8.985 -0.2579 -0.4994 -0.6987 28703TIP3 H247619 7.467 1.207 9.063 -0.4517 -0.7819 -1.1322 28704TIP3 OH247620 2.901 0.985 1.721 -0.1213 -0.9863 -0.1781 28704TIP3 H147621 2.818 1.031 1.711 0.3740 0.2271 1.0356 28704TIP3 H247622 2.944 0.994 1.635 0.4764 1.9448 0.3066 28705TIP3 OH247623 10.448 11.640 8.243 -0.0713 0.1185 0.1054 28705TIP3 H147624 10.474 11.569 8.184 -2.6337 -0.0324 -0.9799 28705TIP3 H247625 10.515 11.707 8.230 -0.3116 -0.0491 -2.8061 28706TIP3 OH247626 6.591 4.783 3.196 -0.4834 -0.8361 -0.2885 28706TIP3 H147627 6.660 4.795 3.131 -0.6819 -0.4811 -0.4349 28706TIP3 H247628 6.638 4.772 3.279 -0.2615 0.0645 -0.2843 28707TIP3 OH247629 2.785 11.261 2.739 -0.1224 0.3181 -0.3580 28707TIP3 H147630 2.788 11.265 2.835 -0.7978 1.8393 -0.3710 28707TIP3 H247631 2.851 11.195 2.716 0.3601 0.2365 1.1275 28708TIP3 OH247632 0.540 1.641 0.510 -0.2052 0.1188 0.3095 28708TIP3 H147633 0.567 1.663 0.599 1.1750 -1.2085 0.2599 28708TIP3 H247634 0.610 1.585 0.477 -1.4252 -0.6537 -1.0892 28709TIP3 OH247635 6.974 8.014 8.414 -0.4538 -0.5177 -0.1660 28709TIP3 H147636 6.939 8.102 8.400 -1.8030 -0.7100 1.6456 28709TIP3 H247637 6.989 7.980 8.326 -0.7996 1.1560 -0.9205 28710TIP3 OH247638 0.286 11.094 2.311 -0.1491 -0.0818 0.2036 28710TIP3 H147639 0.263 11.047 2.231 1.5633 0.6676 -0.7924 28710TIP3 H247640 0.222 11.164 2.317 -0.7965 -0.6485 -0.0446 28711TIP3 OH247641 11.082 10.906 8.615 0.0421 -0.0349 -0.0094 28711TIP3 H147642 11.119 10.951 8.691 -0.7901 1.7394 -0.5927 28711TIP3 H247643 10.988 10.905 8.631 0.0306 -1.5755 -0.0504 28712TIP3 OH247644 0.821 2.505 11.043 0.0152 -0.1382 -0.1601 28712TIP3 H147645 0.811 2.585 0.028 -0.2878 0.1409 -0.6306 28712TIP3 H247646 0.744 2.504 10.986 0.6413 -0.0939 -1.0336 28713TIP3 OH247647 10.424 5.722 1.936 -0.5262 0.4393 -0.4970 28713TIP3 H147648 10.409 5.801 1.884 2.1717 0.0494 -2.0292 28713TIP3 H247649 10.479 5.751 2.009 0.1443 0.0659 -0.8462 28714TIP3 OH247650 5.146 11.926 2.835 -0.0415 0.3565 -0.4289 28714TIP3 H147651 5.121 11.995 2.896 -1.1396 0.5846 -1.1138 28714TIP3 H247652 5.170 11.852 2.891 -0.9447 0.5893 0.2922 28715TIP3 OH247653 9.711 1.415 2.016 -0.1160 0.4053 0.0381 28715TIP3 H147654 9.699 1.411 1.921 0.1627 0.2807 0.0083 28715TIP3 H247655 9.802 1.440 2.028 -0.5709 2.0231 0.2648 28716TIP3 OH247656 2.735 4.844 1.088 -0.2115 0.9909 -0.3672 28716TIP3 H147657 2.803 4.908 1.070 -0.3350 0.9787 -0.9010 28716TIP3 H247658 2.714 4.855 1.181 0.7515 0.7637 -0.1158 28717TIP3 OH247659 10.503 11.468 2.598 -0.1139 0.4905 0.0718 28717TIP3 H147660 10.521 11.444 2.507 0.1842 1.5221 -0.1595 28717TIP3 H247661 10.436 11.407 2.626 -1.3331 1.1221 -1.3369 28718TIP3 OH247662 2.677 10.174 1.234 0.1372 -0.2204 -0.4111 28718TIP3 H147663 2.760 10.219 1.253 0.4878 -0.4344 -1.3787 28718TIP3 H247664 2.613 10.244 1.225 0.1301 -0.0690 0.6885 28719TIP3 OH247665 4.459 11.701 8.891 -0.0604 0.2139 -0.0325 28719TIP3 H147666 4.463 11.708 8.986 -2.8055 2.3866 0.0256 28719TIP3 H247667 4.516 11.771 8.858 -1.9813 1.9466 0.1458 28720TIP3 OH247668 0.704 4.120 9.175 0.1242 0.1254 0.2605 28720TIP3 H147669 0.682 4.033 9.208 1.1150 -0.7081 -1.1257 28720TIP3 H247670 0.749 4.102 9.091 0.0845 1.9822 -0.1860 28721TIP3 OH247671 1.873 10.189 9.025 -0.2925 0.8362 0.3427 28721TIP3 H147672 1.846 10.154 9.110 -0.0705 0.6472 0.3365 28721TIP3 H247673 1.968 10.186 9.027 -0.2904 -0.0334 -0.2661 28722TIP3 OH247674 12.143 12.036 0.384 0.2866 -0.1273 0.1866 28722TIP3 H147675 0.012 11.948 0.377 0.2855 -0.1285 0.1927 28722TIP3 H247676 0.049 12.090 0.412 0.1244 -0.2519 0.8864 28723TIP3 OH247677 10.293 8.903 1.083 -0.5857 -0.1750 -0.8700 28723TIP3 H147678 10.341 8.974 1.039 -0.9663 0.7836 0.2025 28723TIP3 H247679 10.209 8.942 1.106 -2.0799 -1.9152 -2.9776 28724TIP3 OH247680 0.031 3.070 0.518 -0.1359 0.7995 -0.2838 28724TIP3 H147681 0.060 2.987 0.556 -0.6585 0.5185 -0.4997 28724TIP3 H247682 12.117 3.089 0.563 0.7817 2.0285 0.9500 28725TIP3 OH247683 4.365 10.651 10.413 0.5957 0.0732 -0.4719 28725TIP3 H147684 4.373 10.732 10.464 1.2186 -2.4622 3.9506 28725TIP3 H247685 4.455 10.629 10.389 0.8400 -0.9238 1.2655 28726TIP3 OH247686 4.775 8.090 10.533 -0.1985 0.4957 -0.6004 28726TIP3 H147687 4.728 8.159 10.486 -1.1615 -0.0813 -0.5166 28726TIP3 H247688 4.772 8.015 10.474 0.8369 0.5006 -0.6887 28727TIP3 OH247689 4.573 0.373 9.042 0.3528 0.3625 0.2056 28727TIP3 H147690 4.575 0.445 8.979 0.0190 -0.2307 -0.4887 28727TIP3 H247691 4.656 0.381 9.089 1.2391 -0.0253 -1.2518 28728TIP3 OH247692 5.864 8.744 1.398 0.4346 -0.0636 0.3628 28728TIP3 H147693 5.827 8.656 1.407 -2.0375 0.8524 0.0121 28728TIP3 H247694 5.942 8.732 1.343 2.1338 -2.4324 3.0040 28729TIP3 OH247695 1.485 10.924 7.748 -0.6789 0.4078 -0.8280 28729TIP3 H147696 1.531 10.943 7.666 0.9095 -0.1952 -0.1171 28729TIP3 H247697 1.487 11.007 7.795 -0.5209 0.4493 -0.9044 28730TIP3 OH247698 1.930 9.273 9.937 -0.2021 -0.2066 0.2788 28730TIP3 H147699 1.910 9.182 9.961 0.8507 -0.4670 0.2255 28730TIP3 H247700 1.996 9.301 10.000 1.3370 -0.3356 -1.1954 28731TIP3 OH247701 10.064 8.888 1.713 0.2512 -0.3191 0.1149 28731TIP3 H147702 10.035 8.976 1.691 0.7100 0.1211 1.2282 28731TIP3 H247703 10.108 8.857 1.633 -1.2984 -0.1757 -0.8313 28732TIP3 OH247704 11.716 10.546 2.438 0.5063 -0.1477 0.1526 28732TIP3 H147705 11.632 10.503 2.423 -0.2621 1.3849 -0.1642 28732TIP3 H247706 11.756 10.551 2.351 0.7273 -0.4515 0.2328 28733TIP3 OH247707 2.849 6.063 1.377 0.1678 -0.2623 -0.5992 28733TIP3 H147708 2.777 6.043 1.437 0.3009 1.3534 0.1426 28733TIP3 H247709 2.837 6.155 1.354 -0.1366 -0.9128 -3.4802 28734TIP3 OH247710 2.923 5.958 1.981 0.2007 -0.5037 -0.1937 28734TIP3 H147711 2.844 6.002 2.014 -0.3350 -0.8582 -0.9559 28734TIP3 H247712 2.935 5.883 2.039 0.2967 -0.1508 0.2521 28735TIP3 OH247713 4.987 9.351 2.210 0.0276 0.3693 -0.5877 28735TIP3 H147714 4.935 9.430 2.223 1.1260 0.9968 0.1280 28735TIP3 H247715 4.926 9.288 2.170 -0.7598 1.6986 -1.5650 28736TIP3 OH247716 12.099 12.131 1.690 0.9735 -0.7304 0.2810 28736TIP3 H147717 12.145 0.019 1.627 -1.4359 1.0255 -0.0558 28736TIP3 H247718 12.162 12.118 1.761 2.5889 0.0700 -0.9436 28737TIP3 OH247719 8.515 7.587 7.814 0.8039 0.5724 0.2068 28737TIP3 H147720 8.533 7.594 7.908 0.0283 2.1130 0.2791 28737TIP3 H247721 8.433 7.636 7.802 0.1149 -0.8222 -1.0615 28738TIP3 OH247722 7.124 7.820 9.318 0.3288 -0.2065 0.5871 28738TIP3 H147723 7.075 7.893 9.280 0.1916 -0.7459 -0.2890 28738TIP3 H247724 7.187 7.862 9.377 0.3981 0.6294 -0.0577 28739TIP3 OH247725 10.913 9.230 8.445 -0.2600 0.3190 0.0598 28739TIP3 H147726 10.974 9.297 8.412 -0.7727 0.6738 -0.1943 28739TIP3 H247727 10.968 9.155 8.466 0.2117 0.4539 -0.6485 28740TIP3 OH247728 0.663 0.629 8.233 0.0015 -0.1837 -0.7893 28740TIP3 H147729 0.645 0.537 8.216 0.2528 -0.8479 1.9786 28740TIP3 H247730 0.757 0.631 8.254 -0.2608 0.4584 0.3944 28741TIP3 OH247731 2.045 4.248 7.881 -0.2082 0.2773 -0.2017 28741TIP3 H147732 1.985 4.280 7.814 0.1365 -0.1346 -0.7102 28741TIP3 H247733 2.091 4.176 7.840 0.2111 0.2010 0.3872 28742TIP3 OH247734 1.660 11.865 9.420 -0.3408 -0.7198 -0.7451 28742TIP3 H147735 1.727 11.902 9.478 1.0066 -2.0942 -1.3766 28742TIP3 H247736 1.652 11.928 9.349 -0.7890 0.1551 0.0611 28743TIP3 OH247737 3.981 6.647 10.393 0.1216 -0.6880 0.3171 28743TIP3 H147738 3.918 6.621 10.326 -1.2180 1.3399 0.7060 28743TIP3 H247739 3.932 6.642 10.475 0.2781 1.2921 0.5809 28744TIP3 OH247740 6.933 9.461 1.315 -0.1238 0.4262 -0.0539 28744TIP3 H147741 6.893 9.529 1.370 1.0917 0.5275 0.7408 28744TIP3 H247742 6.867 9.392 1.311 -1.2027 1.4545 -0.5143 28745TIP3 OH247743 2.144 10.562 9.558 -0.3144 0.5364 -0.3820 28745TIP3 H147744 2.157 10.619 9.634 0.4158 -0.0951 -0.0344 28745TIP3 H247745 2.207 10.594 9.493 -1.8055 1.9171 -1.2388 28746TIP3 OH247746 0.966 5.563 2.074 0.2756 -0.2519 -0.5634 28746TIP3 H147747 0.900 5.510 2.030 -1.3332 0.8687 0.3953 28746TIP3 H247748 1.023 5.595 2.004 0.2077 -1.7618 -1.3343 28747TIP3 OH247749 0.846 8.716 0.633 -0.3951 -0.1427 -0.3176 28747TIP3 H147750 0.797 8.641 0.666 -0.6248 -1.3828 -3.1602 28747TIP3 H247751 0.778 8.779 0.606 -0.2645 0.1916 0.1248 28748TIP3 OH247752 2.228 3.253 0.253 0.1736 -0.1152 0.3123 28748TIP3 H147753 2.198 3.284 0.339 -0.2758 -1.8954 0.8496 28748TIP3 H247754 2.177 3.174 0.237 1.7480 -1.0027 -0.6224 28749TIP3 OH247755 12.082 0.470 2.539 -0.1776 -0.0221 0.0716 28749TIP3 H147756 12.090 0.565 2.534 0.7874 0.0043 1.5044 28749TIP3 H247757 11.988 0.455 2.554 -0.4596 0.6487 -0.9615 28750TIP3 OH247758 1.775 7.179 0.060 -0.0408 -0.0455 -0.2732 28750TIP3 H147759 1.836 7.244 0.095 0.1836 -0.4221 0.0474 28750TIP3 H247760 1.716 7.229 0.004 0.0479 0.4526 0.0732 28751TIP3 OH247761 2.458 8.562 1.781 -0.7244 -0.1467 0.3971 28751TIP3 H147762 2.466 8.640 1.726 -1.1138 -0.1558 0.3280 28751TIP3 H247763 2.525 8.573 1.848 0.4235 -0.6053 -0.6456 28752TIP3 OH247764 5.171 2.233 1.843 0.3410 -0.0318 0.3132 28752TIP3 H147765 5.114 2.253 1.769 -2.3691 0.8898 2.4919 28752TIP3 H247766 5.247 2.290 1.831 0.3949 -0.5024 -2.1140 28753TIP3 OH247767 0.405 6.133 1.824 0.4944 -0.6333 -0.4704 28753TIP3 H147768 0.404 6.042 1.794 0.2781 -1.2239 1.1964 28753TIP3 H247769 0.374 6.184 1.749 -0.1000 -2.0079 -1.1955 28754TIP3 OH247770 4.476 10.768 1.354 -0.0344 0.1322 -0.0541 28754TIP3 H147771 4.401 10.743 1.408 -0.3607 -0.9799 -0.9902 28754TIP3 H247772 4.491 10.860 1.375 -4.0346 1.5702 -2.5578 28755TIP3 OH247773 11.877 2.502 10.420 0.5656 0.1432 0.1637 28755TIP3 H147774 11.933 2.568 10.379 -0.2624 0.3046 -0.7270 28755TIP3 H247775 11.863 2.535 10.509 -0.4194 1.5546 -0.4828 28756TIP3 OH247776 6.694 9.979 7.807 0.7223 0.0882 -0.7749 28756TIP3 H147777 6.768 10.017 7.854 -1.4727 1.4826 1.8486 28756TIP3 H247778 6.703 9.885 7.820 1.9578 0.2305 -0.4411 28757TIP3 OH247779 7.262 11.206 0.616 0.4467 -0.9614 -0.0947 28757TIP3 H147780 7.342 11.253 0.593 -1.1611 1.3595 -1.4158 28757TIP3 H247781 7.228 11.253 0.692 0.4782 -2.1271 0.6516 28758TIP3 OH247782 3.655 2.788 10.298 -0.6817 0.6571 -0.2600 28758TIP3 H147783 3.724 2.800 10.363 -0.9727 0.1712 0.1415 28758TIP3 H247784 3.616 2.703 10.320 -0.1851 0.0451 -1.6210 28759TIP3 OH247785 1.307 10.842 8.047 0.0272 0.3301 -0.5234 28759TIP3 H147786 1.289 10.867 8.137 -1.7882 0.0972 -0.7869 28759TIP3 H247787 1.395 10.805 8.050 -0.1019 0.0808 1.2005 28760TIP3 OH247788 1.161 1.590 9.688 0.4286 -0.4645 0.1254 28760TIP3 H147789 1.187 1.606 9.779 1.2012 0.8690 -0.2992 28760TIP3 H247790 1.110 1.668 9.664 -2.4196 -2.1077 0.3021 28761TIP3 OH247791 9.935 8.895 7.820 -0.5701 0.1120 1.0437 28761TIP3 H147792 10.008 8.887 7.882 0.9713 -0.9791 -0.7968 28761TIP3 H247793 9.963 8.845 7.744 -2.2981 1.5409 -0.6283 28762TIP3 OH247794 10.726 3.034 10.259 -0.7713 -0.4684 -0.4725 28762TIP3 H147795 10.743 3.128 10.269 1.0396 -0.8960 1.0534 28762TIP3 H247796 10.630 3.027 10.259 -0.9466 1.3942 -1.0193 28763TIP3 OH247797 6.699 7.987 9.514 -0.1427 0.0532 -0.4716 28763TIP3 H147798 6.792 7.999 9.535 0.0062 -2.0226 0.2737 28763TIP3 H247799 6.696 7.990 9.418 1.0582 -1.8287 -0.6148 28764TIP3 OH247800 0.047 0.288 3.439 -0.0682 -0.8078 0.3618 28764TIP3 H147801 12.168 0.233 3.502 -0.8324 -0.6055 -0.0199 28764TIP3 H247802 0.051 0.235 3.359 0.3707 -0.8283 0.3962 28765TIP3 OH247803 3.891 4.515 3.078 0.4434 0.1122 0.4430 28765TIP3 H147804 3.960 4.557 3.027 0.1684 0.6180 0.4787 28765TIP3 H247805 3.869 4.579 3.145 -0.1972 0.0333 0.3126 28766TIP3 OH247806 0.701 3.530 10.814 -0.5870 -0.1728 0.0755 28766TIP3 H147807 0.683 3.504 10.905 0.4749 -1.9885 -0.1827 28766TIP3 H247808 0.770 3.596 10.822 -0.6463 -0.1641 0.5955 28767TIP3 OH247809 2.221 9.153 10.608 0.1331 0.1983 0.1962 28767TIP3 H147810 2.305 9.111 10.628 0.0104 0.4757 1.3875 28767TIP3 H247811 2.159 9.114 10.669 -0.0749 1.7190 1.0265 28768TIP3 OH247812 0.662 9.080 9.412 -0.1619 -0.4508 0.6567 28768TIP3 H147813 0.571 9.110 9.406 -0.0710 -0.1112 0.9869 28768TIP3 H247814 0.671 9.050 9.503 -0.9058 -3.5558 -0.1480 28769TIP3 OH247815 4.969 8.095 8.670 -0.2308 -0.3127 -0.0282 28769TIP3 H147816 4.888 8.130 8.634 -0.2828 -1.9210 -1.6241 28769TIP3 H247817 4.941 8.029 8.733 -0.1569 -0.0083 0.3225 28770TIP3 OH247818 11.748 10.231 9.795 -0.0140 0.1009 0.7303 28770TIP3 H147819 11.789 10.283 9.727 -0.8723 -1.2138 -0.8694 28770TIP3 H247820 11.816 10.170 9.824 0.1575 0.1996 0.5349 28771TIP3 OH247821 3.242 6.380 2.539 -0.6946 0.4538 0.2568 28771TIP3 H147822 3.324 6.392 2.586 0.3190 -2.0423 -0.7228 28771TIP3 H247823 3.249 6.437 2.463 0.0527 0.4260 0.2983 28772TIP3 OH247824 9.471 10.707 8.873 0.1270 0.3383 0.0372 28772TIP3 H147825 9.410 10.747 8.811 -1.3814 -0.4841 0.9038 28772TIP3 H247826 9.526 10.779 8.903 -0.9570 1.3018 -0.1913 28773TIP3 OH247827 6.292 7.061 9.989 0.3424 -0.0971 0.0697 28773TIP3 H147828 6.307 6.995 10.057 -2.1412 -0.3461 0.4966 28773TIP3 H247829 6.378 7.078 9.952 1.7735 -0.2263 3.0095 28774TIP3 OH247830 2.373 6.646 0.379 0.0743 -0.1091 0.2649 28774TIP3 H147831 2.390 6.722 0.323 1.2628 -0.5882 -0.0583 28774TIP3 H247832 2.428 6.660 0.456 -2.1557 0.9523 1.7625 28775TIP3 OH247833 4.738 2.922 0.250 -0.2127 0.5085 -0.4614 28775TIP3 H147834 4.751 2.857 0.180 0.1561 -0.0382 0.1039 28775TIP3 H247835 4.823 2.964 0.260 -0.7740 2.0518 -1.7449 28776TIP3 OH247836 6.335 5.676 8.735 0.1401 -0.1105 0.5373 28776TIP3 H147837 6.326 5.606 8.801 2.7622 -1.0262 0.0371 28776TIP3 H247838 6.378 5.747 8.782 0.5917 -0.1638 0.2071 28777TIP3 OH247839 0.343 11.965 8.129 -0.6351 -0.5206 0.1389 28777TIP3 H147840 0.425 11.986 8.084 -1.8038 0.0368 -1.8166 28777TIP3 H247841 0.322 12.044 8.178 0.7862 -1.2269 2.0454 28778TIP3 OH247842 6.827 1.779 9.220 0.0445 -0.1587 -0.2722 28778TIP3 H147843 6.892 1.714 9.247 1.4981 0.9982 -0.8417 28778TIP3 H247844 6.796 1.818 9.302 1.3531 0.4437 -0.0416 28779TIP3 OH247845 10.599 6.122 9.003 0.2205 -0.2219 0.2978 28779TIP3 H147846 10.573 6.030 8.998 -2.9459 0.5935 -1.6013 28779TIP3 H247847 10.535 6.162 9.062 0.6301 0.9911 -0.0461 28780TIP3 OH247848 7.987 5.962 10.970 0.2377 -0.5863 -0.0886 28780TIP3 H147849 8.062 5.960 11.030 2.0887 2.0127 -2.0935 28780TIP3 H247850 7.952 6.050 10.979 -0.8448 -0.8758 -1.2311 28781TIP3 OH247851 4.052 9.873 2.128 -0.3210 0.1208 -0.0662 28781TIP3 H147852 4.115 9.829 2.071 0.1929 -1.4558 1.6548 28781TIP3 H247853 4.106 9.923 2.189 -0.8585 1.4145 -0.6161 28782TIP3 OH247854 5.502 7.474 8.408 0.2520 -0.0795 -0.3139 28782TIP3 H147855 5.540 7.461 8.495 -0.1029 -0.9893 -0.2846 28782TIP3 H247856 5.422 7.422 8.409 1.0355 -1.3856 -1.7060 28783TIP3 OH247857 11.434 10.537 0.974 -0.1405 0.1077 -0.3090 28783TIP3 H147858 11.493 10.608 0.950 0.8870 -1.3868 -2.5371 28783TIP3 H247859 11.487 10.479 1.028 -0.9122 0.8309 1.3104 28784TIP3 OH247860 9.183 11.729 2.223 -0.1138 0.1810 0.2616 28784TIP3 H147861 9.262 11.676 2.225 -0.5314 -0.4517 0.3703 28784TIP3 H247862 9.128 11.692 2.293 -1.1205 -0.3651 -0.7825 28785TIP3 OH247863 7.476 11.318 3.119 -0.5136 0.8469 -0.3424 28785TIP3 H147864 7.384 11.304 3.143 -0.0061 0.0208 1.2613 28785TIP3 H247865 7.472 11.381 3.047 -2.2678 2.0531 0.7038 28786TIP3 OH247866 5.661 7.668 9.582 -0.1519 0.0428 -0.6110 28786TIP3 H147867 5.749 7.661 9.619 0.7312 2.3949 -2.0421 28786TIP3 H247868 5.603 7.660 9.657 1.1376 -2.9001 0.2232 28787TIP3 OH247869 9.206 9.205 2.286 0.4839 0.1353 0.4937 28787TIP3 H147870 9.161 9.121 2.277 0.1050 0.2777 0.9771 28787TIP3 H247871 9.158 9.251 2.356 0.6848 0.7532 0.2383 28788TIP3 OH247872 11.082 5.466 10.192 0.4981 -0.4429 -0.2157 28788TIP3 H147873 11.138 5.486 10.117 -0.5625 0.6594 -0.7474 28788TIP3 H247874 11.113 5.524 10.261 0.6870 -0.5926 -0.1722 28789TIP3 OH247875 5.895 7.412 9.554 0.0947 0.4266 0.1500 28789TIP3 H147876 5.968 7.456 9.511 0.0487 0.7650 0.4165 28789TIP3 H247877 5.923 7.399 9.644 1.4785 -3.1272 -0.6290 28790TIP3 OH247878 0.222 7.504 0.932 -0.1709 0.6371 -0.2857 28790TIP3 H147879 0.314 7.530 0.927 0.1814 -0.4296 0.4818 28790TIP3 H247880 0.223 7.409 0.937 -1.3560 0.5662 -0.9900 28791TIP3 OH247881 0.946 4.901 0.819 0.5797 -0.2342 0.1152 28791TIP3 H147882 0.921 4.962 0.888 0.0733 -0.6748 0.3310 28791TIP3 H247883 0.867 4.893 0.765 1.4930 1.5560 -1.6440 28792TIP3 OH247884 6.111 9.690 7.594 -0.2946 -0.1777 -0.4191 28792TIP3 H147885 6.158 9.647 7.523 -0.2202 -0.8907 0.0515 28792TIP3 H247886 6.139 9.781 7.590 2.8118 -0.9077 1.1242 28793TIP3 OH247887 3.887 0.803 7.784 0.2945 0.0995 0.5396 28793TIP3 H147888 3.821 0.745 7.822 1.4138 -2.0336 -0.5330 28793TIP3 H247889 3.968 0.752 7.787 1.3761 1.6656 -0.3979 28794TIP3 OH247890 9.505 1.605 1.384 -0.2096 -0.3647 0.2949 28794TIP3 H147891 9.436 1.594 1.451 -1.1091 1.2865 -0.3111 28794TIP3 H247892 9.587 1.597 1.433 -0.7677 -2.9056 0.9629 28795TIP3 OH247893 2.507 5.839 10.466 0.0154 -0.1094 -0.0445 28795TIP3 H147894 2.476 5.887 10.390 2.1182 2.8367 0.8109 28795TIP3 H247895 2.484 5.748 10.447 -0.3554 0.6036 -3.7412 28796TIP3 OH247896 9.890 4.310 2.524 0.0968 -0.2482 0.1216 28796TIP3 H147897 9.863 4.324 2.434 -2.0043 0.3119 0.7865 28796TIP3 H247898 9.938 4.389 2.548 3.8158 -1.7876 -1.4767 28797TIP3 OH247899 5.771 7.284 8.320 -0.5943 0.4522 -0.2218 28797TIP3 H147900 5.843 7.329 8.275 1.3297 -3.1723 -1.2583 28797TIP3 H247901 5.804 7.269 8.409 0.5766 -2.1047 -0.9792 28798TIP3 OH247902 8.914 5.710 8.894 0.5535 0.0870 -0.4358 28798TIP3 H147903 8.953 5.638 8.943 -0.5806 -0.3763 -0.1744 28798TIP3 H247904 8.872 5.668 8.819 -0.5073 0.3997 -0.0364 28799TIP3 OH247905 2.872 2.007 1.398 0.2330 -0.6564 0.4332 28799TIP3 H147906 2.804 1.988 1.334 -0.7375 -0.5350 1.4086 28799TIP3 H247907 2.849 1.956 1.475 0.7465 0.0790 1.0936 28800TIP3 OH247908 9.703 2.122 0.620 0.2974 0.1936 -0.1724 28800TIP3 H147909 9.772 2.187 0.631 -2.1003 2.8942 0.3161 28800TIP3 H247910 9.716 2.087 0.532 0.2951 3.2455 -1.4935 28801TIP3 OH247911 7.809 4.298 9.894 0.3740 0.4367 -0.0486 28801TIP3 H147912 7.763 4.243 9.957 -0.1517 1.6591 0.6648 28801TIP3 H247913 7.847 4.236 9.832 -0.0436 -0.7350 0.8231 28802TIP3 OH247914 0.507 7.687 7.114 -0.1623 -0.2069 0.3516 28802TIP3 H147915 0.464 7.766 7.147 0.6243 0.2714 0.2565 28802TIP3 H247916 0.437 7.622 7.111 -0.7573 0.3938 0.7293 28803TIP3 OH247917 2.789 5.075 0.091 -0.2634 0.3304 -0.1478 28803TIP3 H147918 2.719 5.015 0.063 -0.7660 1.1420 -0.6678 28803TIP3 H247919 2.759 5.107 0.177 0.1845 -0.4287 0.3036 28804TIP3 OH247920 8.608 3.328 1.613 0.5738 0.5807 -0.0046 28804TIP3 H147921 8.554 3.252 1.636 0.7273 0.8556 1.3385 28804TIP3 H247922 8.552 3.379 1.553 0.2336 -0.2571 -0.4263 28805TIP3 OH247923 0.423 3.706 9.048 -0.0713 -0.5370 0.1817 28805TIP3 H147924 0.473 3.728 8.969 -0.9999 0.1739 -0.2142 28805TIP3 H247925 0.343 3.757 9.042 -1.0708 -1.9897 0.5939 28806TIP3 OH247926 3.033 10.584 1.685 0.2779 -0.3220 0.2247 28806TIP3 H147927 3.067 10.615 1.768 -0.3268 -0.3000 0.4687 28806TIP3 H247928 3.093 10.515 1.658 2.2486 1.6705 -0.8240 28807TIP3 OH247929 6.844 8.097 0.837 -0.1810 -0.5033 -0.1156 28807TIP3 H147930 6.903 8.070 0.907 -1.2203 0.3369 1.1469 28807TIP3 H247931 6.756 8.089 0.875 -0.6501 2.8373 -0.1784 28808TIP3 OH247932 6.958 11.680 1.744 -0.7103 -0.4490 0.1949 28808TIP3 H147933 6.911 11.721 1.672 0.2350 -0.0055 -0.1721 28808TIP3 H247934 7.045 11.663 1.710 -0.3241 -0.4551 1.1553 28809TIP3 OH247935 4.131 11.861 7.325 -0.6869 0.4852 -0.6592 28809TIP3 H147936 4.214 11.902 7.300 -0.4314 1.1405 1.1303 28809TIP3 H247937 4.071 11.933 7.338 -1.2979 0.0592 -1.0905 28810TIP3 OH247938 0.940 12.042 7.540 -0.4696 0.1129 0.3110 28810TIP3 H147939 0.983 11.963 7.507 -1.4727 0.2280 -1.4120 28810TIP3 H247940 0.882 12.069 7.469 -1.7285 1.2072 1.6841 28811TIP3 OH247941 2.179 0.366 1.740 0.4633 -0.0155 -0.1877 28811TIP3 H147942 2.135 0.281 1.729 0.7135 -0.0821 -0.7132 28811TIP3 H247943 2.266 0.343 1.772 0.9170 -0.0447 -1.3647 28812TIP3 OH247944 10.669 6.442 9.968 0.9429 -0.7790 -0.0811 28812TIP3 H147945 10.600 6.455 9.902 0.3012 -1.4540 0.4343 28812TIP3 H247946 10.745 6.415 9.917 1.2595 1.2602 -0.8015 28813TIP3 OH247947 6.522 10.257 8.178 -0.7213 0.1858 -0.2657 28813TIP3 H147948 6.605 10.209 8.174 -0.1580 1.2303 -1.8191 28813TIP3 H247949 6.486 10.233 8.263 1.3804 0.0399 0.6568 28814TIP3 OH247950 2.841 7.569 10.768 0.0860 0.5022 0.0290 28814TIP3 H147951 2.796 7.609 10.842 0.5967 0.6164 0.2831 28814TIP3 H247952 2.928 7.548 10.802 0.6181 1.3514 -0.7992 28815TIP3 OH247953 10.415 9.447 7.773 0.2731 -0.2065 -0.2187 28815TIP3 H147954 10.403 9.532 7.815 -0.9645 -0.7155 0.4961 28815TIP3 H247955 10.487 9.407 7.822 -0.1473 -0.1751 0.4405 28816TIP3 OH247956 8.207 11.595 9.569 -0.2033 -0.7985 -0.7596 28816TIP3 H147957 8.274 11.552 9.623 -0.8407 0.8693 1.5449 28816TIP3 H247958 8.124 11.562 9.605 -0.7007 1.8762 0.8383 28817TIP3 OH247959 1.657 0.931 1.564 -0.2420 0.1707 0.1089 28817TIP3 H147960 1.722 0.883 1.511 0.5187 0.5699 0.6598 28817TIP3 H247961 1.697 1.017 1.577 -2.3861 1.6774 -2.4491 28818TIP3 OH247962 10.104 10.515 10.857 -1.0008 0.2766 -0.4784 28818TIP3 H147963 10.056 10.452 10.803 -0.3106 0.2248 -1.0404 28818TIP3 H247964 10.164 10.558 10.797 0.1455 -0.1352 0.3382 28819TIP3 OH247965 4.344 1.192 1.143 -0.2467 0.1106 -0.1955 28819TIP3 H147966 4.434 1.161 1.152 0.2489 1.8878 2.0179 28819TIP3 H247967 4.293 1.136 1.201 -0.2763 0.1839 -0.1513 28820TIP3 OH247968 3.788 3.720 3.045 -0.3733 0.4596 0.1772 28820TIP3 H147969 3.840 3.757 2.974 1.3458 -0.2790 0.9926 28820TIP3 H247970 3.779 3.792 3.108 -0.5260 0.6454 -0.0539 28821TIP3 OH247971 3.414 11.470 8.341 0.1504 0.0743 0.0765 28821TIP3 H147972 3.376 11.383 8.348 1.2605 -0.3423 1.5193 28821TIP3 H247973 3.383 11.516 8.419 1.7731 0.0209 0.8027 28822TIP3 OH247974 4.751 0.228 2.502 0.2314 0.3454 -0.0750 28822TIP3 H147975 4.827 0.272 2.541 0.3510 1.6864 -1.6779 28822TIP3 H247976 4.738 0.273 2.418 -0.7156 -1.6038 -1.0544 28823TIP3 OH247977 7.814 3.244 3.228 -0.2826 0.3747 -0.1902 28823TIP3 H147978 7.821 3.153 3.258 1.0236 0.7903 0.8240 28823TIP3 H247979 7.764 3.238 3.147 -0.4448 -1.2228 -0.0066 28824TIP3 OH247980 11.679 3.186 9.214 0.1968 -0.1412 -0.0413 28824TIP3 H147981 11.604 3.164 9.157 -0.7485 0.5135 0.9228 28824TIP3 H247982 11.744 3.119 9.193 -0.7375 -0.8706 -0.7407 28825TIP3 OH247983 4.140 11.874 9.916 0.5714 -0.2297 0.0646 28825TIP3 H147984 4.147 11.780 9.931 1.0447 -0.2042 0.0154 28825TIP3 H247985 4.100 11.882 9.830 1.0035 -0.3850 -0.1492 28826TIP3 OH247986 5.522 1.222 3.220 -0.1545 0.5271 -0.2576 28826TIP3 H147987 5.518 1.158 3.149 -0.2595 -1.4361 1.4337 28826TIP3 H247988 5.586 1.287 3.190 0.1328 -0.4733 -1.9503 28827TIP3 OH247989 1.263 8.049 0.710 0.0207 -0.2370 -0.8983 28827TIP3 H147990 1.194 8.037 0.775 1.7159 -0.1961 1.0222 28827TIP3 H247991 1.217 8.066 0.628 -2.2426 -1.7907 -0.0398 28828TIP3 OH247992 11.814 2.186 6.861 0.3947 0.3232 0.0763 28828TIP3 H147993 11.814 2.260 6.801 3.2759 0.0143 -0.4565 28828TIP3 H247994 11.822 2.226 6.948 -2.5134 0.7175 0.2486 28829TIP3 OH247995 4.774 9.928 7.795 0.3290 0.3484 -0.0174 28829TIP3 H147996 4.694 9.902 7.747 0.6750 -0.7025 -0.0628 28829TIP3 H247997 4.840 9.940 7.727 0.6212 -0.3886 0.1246 28830TIP3 OH247998 8.237 9.367 2.578 -0.7723 0.6171 0.1251 28830TIP3 H147999 8.299 9.367 2.651 2.2035 -1.2455 -2.1982 28830TIP3 H248000 8.183 9.290 2.593 1.5518 -1.3190 -0.8301 28831TIP3 OH248001 6.677 11.300 10.888 -0.1700 0.1194 -0.6271 28831TIP3 H148002 6.687 11.206 10.877 0.7543 0.1999 -0.5633 28831TIP3 H248003 6.696 11.316 10.981 0.8755 0.5048 -0.8974 28832TIP3 OH248004 4.759 4.896 8.585 -0.4113 0.5590 -0.4347 28832TIP3 H148005 4.848 4.865 8.573 -0.5116 0.0105 0.1617 28832TIP3 H248006 4.709 4.818 8.611 -1.3250 0.6102 -1.9215 28833TIP3 OH248007 3.362 7.777 4.031 -0.1945 -0.4191 0.1531 28833TIP3 H148008 3.339 7.802 3.941 -1.0669 -1.0386 0.2014 28833TIP3 H248009 3.435 7.835 4.053 -0.4051 0.1989 -0.7141 28834TIP3 OH248010 10.018 1.178 2.642 0.6768 0.3878 0.3363 28834TIP3 H148011 9.987 1.256 2.688 0.7025 -0.5393 1.9922 28834TIP3 H248012 10.084 1.211 2.581 0.8628 1.6424 1.1777 28835TIP3 OH248013 2.598 4.889 0.073 0.3425 0.5067 -0.7306 28835TIP3 H148014 2.543 4.855 0.143 -1.7668 -1.0404 -2.9618 28835TIP3 H248015 2.671 4.827 0.068 -1.1685 -1.2810 -1.8775 28836TIP3 OH248016 0.276 2.021 8.378 -0.3453 0.4046 -0.3397 28836TIP3 H148017 0.270 2.003 8.472 0.1667 -2.8501 -0.8288 28836TIP3 H248018 0.362 2.061 8.367 0.3423 -0.8056 0.4092 28837TIP3 OH248019 7.343 9.022 8.933 -0.0267 0.2358 -0.3682 28837TIP3 H148020 7.416 9.036 8.873 -0.6946 -0.9121 -1.4910 28837TIP3 H248021 7.361 8.937 8.973 -1.9309 -1.3183 -2.5396 28838TIP3 OH248022 7.879 0.799 4.065 -0.2001 -0.1149 -0.0604 28838TIP3 H148023 7.939 0.808 4.139 0.2910 -0.8079 -0.3751 28838TIP3 H248024 7.914 0.727 4.013 -0.2484 0.6885 -1.2540 28839TIP3 OH248025 1.055 0.510 8.593 0.6388 -0.7349 -0.8512 28839TIP3 H148026 1.020 0.564 8.664 -0.4618 -2.9301 0.3771 28839TIP3 H248027 1.148 0.499 8.613 1.2809 1.8469 -1.9649 28840TIP3 OH248028 6.814 8.143 0.292 -0.0272 0.8896 -0.6052 28840TIP3 H148029 6.776 8.057 0.310 0.5475 0.9583 1.1175 28840TIP3 H248030 6.864 8.131 0.211 0.5767 -0.5897 -0.0558 28841TIP3 OH248031 2.314 6.070 1.108 -0.0113 -0.0772 0.2914 28841TIP3 H148032 2.376 6.108 1.046 -0.7864 1.9544 0.6826 28841TIP3 H248033 2.229 6.077 1.064 -0.3582 -0.0516 0.9581 28842TIP3 OH248034 2.034 8.540 2.085 -0.0414 -0.6694 -0.3933 28842TIP3 H148035 2.125 8.510 2.084 0.5232 0.8876 -2.1822 28842TIP3 H248036 2.010 8.543 2.178 2.2645 0.3478 0.2299 28843TIP3 OH248037 7.143 2.808 9.193 -0.2085 -0.0031 -0.2784 28843TIP3 H148038 7.208 2.836 9.257 -0.6032 0.8623 -0.2414 28843TIP3 H248039 7.135 2.714 9.207 -1.4412 0.3727 2.0673 28844TIP3 OH248040 3.962 7.559 2.888 -0.1409 0.6676 -0.1059 28844TIP3 H148041 3.868 7.566 2.902 -0.2580 0.1521 -0.6193 28844TIP3 H248042 3.981 7.466 2.901 0.7701 1.1647 2.8435 28845TIP3 OH248043 11.657 8.560 9.426 0.1008 0.4384 0.4688 28845TIP3 H148044 11.702 8.624 9.370 0.4362 0.6821 1.0137 28845TIP3 H248045 11.569 8.596 9.437 0.7341 1.6206 2.0346 28846TIP3 OH248046 11.359 5.526 0.121 -0.2838 0.7043 -0.4522 28846TIP3 H148047 11.272 5.537 0.084 0.1277 3.5449 -0.7303 28846TIP3 H248048 11.417 5.519 0.046 -0.2082 -1.4647 -0.2739 28847TIP3 OH248049 2.527 12.153 2.275 -0.0797 0.5073 -0.2193 28847TIP3 H148050 2.501 12.137 2.365 2.3372 -1.0710 0.2959 28847TIP3 H248051 2.450 0.027 2.235 -1.6129 0.2618 2.2368 28848TIP3 OH248052 2.002 8.463 0.683 -0.3139 0.2005 0.7749 28848TIP3 H148053 1.931 8.523 0.660 -0.0072 1.2047 2.2932 28848TIP3 H248054 2.066 8.473 0.612 -0.1260 1.9451 1.1405 28849TIP3 OH248055 0.094 9.279 7.236 0.0225 0.5451 0.0227 28849TIP3 H148056 0.007 9.287 7.198 -0.4195 -0.7341 0.7187 28849TIP3 H248057 0.110 9.185 7.240 0.2039 0.6122 2.6234 28850TIP3 OH248058 6.941 7.079 1.245 0.1778 -0.1096 0.5125 28850TIP3 H148059 6.868 7.035 1.201 -0.0578 -0.4219 1.2025 28850TIP3 H248060 6.900 7.127 1.317 0.7490 -1.1026 1.5384 28851TIP3 OH248061 9.828 5.425 0.844 0.6125 -0.2389 -0.3787 28851TIP3 H148062 9.879 5.445 0.922 -0.4020 0.8613 0.0209 28851TIP3 H248063 9.756 5.488 0.845 -0.3476 -1.2776 -1.3153 28852TIP3 OH248064 3.071 11.153 10.001 0.3280 -0.3083 0.3072 28852TIP3 H148065 3.121 11.125 10.078 0.0623 3.9811 2.2940 28852TIP3 H248066 3.137 11.180 9.937 0.5551 -0.2982 0.5472 28853TIP3 OH248067 10.686 0.089 10.207 0.1550 0.2660 0.5303 28853TIP3 H148068 10.653 0.002 10.229 0.0381 -0.2910 -1.6518 28853TIP3 H248069 10.776 0.089 10.241 0.0435 -0.5681 0.8607 28854TIP3 OH248070 0.638 5.317 8.622 -0.4419 0.1402 0.3196 28854TIP3 H148071 0.704 5.386 8.617 -0.6401 0.3244 0.2288 28854TIP3 H248072 0.576 5.338 8.553 -0.3313 -0.3113 0.0798 28855TIP3 OH248073 8.539 3.654 10.574 0.4983 0.1340 -0.6645 28855TIP3 H148074 8.524 3.745 10.600 1.4921 -0.3673 2.0092 28855TIP3 H248075 8.459 3.609 10.599 0.5753 0.0273 -0.6125 28856TIP3 OH248076 1.042 1.960 1.484 -0.0641 -0.3589 -0.6033 28856TIP3 H148077 1.064 1.933 1.394 1.9906 -0.8992 0.0116 28856TIP3 H248078 1.117 2.011 1.513 -0.1242 -1.2377 1.2318 28857TIP3 OH248079 4.722 2.415 10.274 -0.1974 0.4141 0.4661 28857TIP3 H148080 4.703 2.349 10.207 0.6022 1.7760 -1.1983 28857TIP3 H248081 4.649 2.476 10.269 -0.3332 0.3108 1.1404 28858TIP3 OH248082 6.853 6.975 1.849 -0.1020 0.5391 0.1904 28858TIP3 H148083 6.932 7.007 1.806 0.2487 -0.4696 0.0578 28858TIP3 H248084 6.863 6.879 1.850 -0.4473 0.4941 1.8506 28859TIP3 OH248085 1.279 11.035 1.765 0.2907 0.0626 0.2281 28859TIP3 H148086 1.258 11.101 1.698 1.2865 1.9475 1.6546 28859TIP3 H248087 1.238 11.068 1.845 0.9563 -0.9683 1.0224 28860TIP3 OH248088 1.050 0.841 9.977 -0.3449 0.2385 0.4508 28860TIP3 H148089 0.982 0.904 9.954 -1.9497 -1.6836 -0.4538 28860TIP3 H248090 1.006 0.781 10.038 0.2668 -1.5025 -0.7608 28861TIP3 OH248091 1.332 10.498 8.393 -1.2327 -0.3175 0.7483 28861TIP3 H148092 1.357 10.508 8.301 -0.0242 -2.4152 0.8060 28861TIP3 H248093 1.259 10.560 8.404 0.5156 2.2353 -0.7886 28862TIP3 OH248094 11.395 7.091 9.785 -0.4809 0.0867 0.3068 28862TIP3 H148095 11.399 7.171 9.837 -0.1031 -1.2343 2.4067 28862TIP3 H248096 11.301 7.078 9.769 -0.6287 0.3653 0.9028 28863TIP3 OH248097 0.189 0.923 8.632 -0.0193 -0.0678 0.1445 28863TIP3 H148098 0.162 0.836 8.663 -1.2716 -0.3051 -1.4535 28863TIP3 H248099 0.109 0.961 8.596 0.8695 1.0578 -0.7167 28864TIP3 OH248100 6.453 3.141 3.540 -0.5445 -0.1747 0.1446 28864TIP3 H148101 6.491 3.219 3.582 0.6636 -1.1360 0.8990 28864TIP3 H248102 6.521 3.074 3.549 -1.0930 -1.0036 -1.5416 28865TIP3 OH248103 8.093 10.027 10.113 -0.1655 0.0307 -0.0500 28865TIP3 H148104 8.027 10.047 10.180 0.8515 3.6306 0.1228 28865TIP3 H248105 8.061 10.071 10.034 0.8918 -0.1479 -0.5967 28866TIP3 OH248106 2.530 1.147 10.042 -0.4327 -0.2407 -0.0996 28866TIP3 H148107 2.571 1.125 9.958 -0.4937 1.3256 -0.5763 28866TIP3 H248108 2.523 1.242 10.040 -1.8759 -0.3006 1.0257 28867TIP3 OH248109 6.176 11.584 1.655 0.5933 -0.5282 -0.0568 28867TIP3 H148110 6.104 11.530 1.687 0.5235 -1.4208 -1.6581 28867TIP3 H248111 6.245 11.573 1.721 -0.1928 -0.8249 0.7405 28868TIP3 OH248112 11.343 4.762 3.582 0.1711 0.2015 0.3133 28868TIP3 H148113 11.396 4.839 3.563 -0.2817 0.1834 -1.2069 28868TIP3 H248114 11.404 4.689 3.579 0.0346 0.1039 -2.0931 28869TIP3 OH248115 12.101 3.610 1.052 0.5632 -0.0754 -0.5668 28869TIP3 H148116 0.017 3.571 1.077 -0.9454 -2.3591 1.4450 28869TIP3 H248117 12.064 3.642 1.134 -0.3621 1.2940 -1.4857 28870TIP3 OH248118 0.203 10.152 0.974 -0.2011 -0.0421 -0.6629 28870TIP3 H148119 0.285 10.142 1.021 0.0893 1.6634 -0.7339 28870TIP3 H248120 0.202 10.244 0.946 -2.0608 -0.0496 -0.7880 28871TIP3 OH248121 8.883 0.380 1.910 -0.4942 -0.0476 0.2846 28871TIP3 H148122 8.946 0.432 1.960 2.6535 -3.1052 -0.1029 28871TIP3 H248123 8.832 0.444 1.860 2.7983 2.6627 0.1100 28872TIP3 OH248124 11.088 9.391 3.000 0.0894 -0.3605 0.4135 28872TIP3 H148125 11.118 9.444 3.074 0.2199 -3.0135 2.4213 28872TIP3 H248126 11.013 9.343 3.034 -0.6318 -0.7520 -1.6003 28873TIP3 OH248127 3.053 8.227 2.583 0.0844 0.0961 -0.3022 28873TIP3 H148128 3.057 8.312 2.540 -0.5867 0.2343 -0.1094 28873TIP3 H248129 2.960 8.212 2.599 0.0246 -1.4085 -1.7780 28874TIP3 OH248130 7.937 5.314 10.109 -0.4021 0.6911 -0.3424 28874TIP3 H148131 8.015 5.348 10.153 0.0649 -0.2661 -0.4156 28874TIP3 H248132 7.890 5.266 10.176 -0.2965 0.2295 -0.5949 28875TIP3 OH248133 4.829 5.205 1.931 -0.1838 -0.2459 0.7445 28875TIP3 H148134 4.850 5.293 1.960 -1.3354 -0.3567 1.9928 28875TIP3 H248135 4.888 5.148 1.982 -1.8757 -0.4059 2.6475 28876TIP3 OH248136 8.647 5.447 3.739 -0.3429 -0.4516 0.4476 28876TIP3 H148137 8.707 5.441 3.813 0.1874 1.7683 0.2575 28876TIP3 H248138 8.584 5.376 3.754 0.6463 -1.0274 2.1660 28877TIP3 OH248139 2.361 7.367 2.934 0.3921 -0.4059 -0.0510 28877TIP3 H148140 2.333 7.438 2.877 0.9062 1.3607 1.7610 28877TIP3 H248141 2.439 7.400 2.978 2.3250 -3.1933 -1.1187 28878TIP3 OH248142 11.807 5.198 2.076 -0.8125 0.5734 0.6343 28878TIP3 H148143 11.755 5.184 2.156 -1.9573 1.3619 0.0560 28878TIP3 H248144 11.821 5.110 2.041 -1.4802 0.3241 0.9767 28879TIP3 OH248145 11.223 11.988 9.406 -0.0099 -0.2011 -0.1340 28879TIP3 H148146 11.293 12.050 9.387 1.1795 -1.2708 0.5704 28879TIP3 H248147 11.226 11.926 9.333 -1.5274 0.7988 -1.1013 28880TIP3 OH248148 11.244 2.783 10.986 -0.0996 -0.0110 0.2287 28880TIP3 H148149 11.164 2.774 10.934 0.2030 0.3387 -0.3182 28880TIP3 H248150 11.229 2.863 11.037 0.3150 0.6760 -0.6773 28881TIP3 OH248151 10.516 0.066 9.032 -0.7162 -0.1047 -0.2701 28881TIP3 H148152 10.517 0.141 8.974 -0.2059 -0.1508 -0.3244 28881TIP3 H248153 10.455 0.090 9.102 1.0640 1.2584 0.8914 28882TIP3 OH248154 3.158 0.879 0.055 0.0023 -0.6609 0.7360 28882TIP3 H148155 3.239 0.856 0.008 -0.1535 -0.4313 0.3494 28882TIP3 H248156 3.188 0.929 0.131 0.1457 1.2863 -0.5062 28883TIP3 OH248157 4.347 10.654 7.307 0.0732 -0.2800 0.3096 28883TIP3 H148158 4.311 10.737 7.279 1.7607 0.1129 -0.8675 28883TIP3 H248159 4.315 10.590 7.243 -0.4180 -0.3639 0.6358 28884TIP3 OH248160 6.625 3.204 2.876 0.0959 -0.3324 -0.0752 28884TIP3 H148161 6.587 3.160 2.952 -0.1471 1.4662 0.8838 28884TIP3 H248162 6.717 3.177 2.877 0.6059 1.2517 2.1170 28885TIP3 OH248163 12.055 8.319 2.208 0.9511 -0.7065 0.2281 28885TIP3 H148164 11.974 8.332 2.258 1.6184 0.0498 1.1388 28885TIP3 H248165 12.103 8.401 2.219 1.4895 -0.8535 -0.9738 28886TIP3 OH248166 8.759 3.894 11.065 -0.4231 -0.2144 -0.0958 28886TIP3 H148167 8.672 3.932 11.058 -0.3620 0.0214 0.3415 28886TIP3 H248168 8.745 3.800 0.002 -0.7655 -0.1217 1.3512 28887TIP3 OH248169 6.715 0.940 2.087 0.0690 -0.5324 0.2806 28887TIP3 H148170 6.648 0.987 2.136 -1.7158 1.0855 -3.3474 28887TIP3 H248171 6.666 0.876 2.036 1.4918 -0.5125 -1.1582 28888TIP3 OH248172 3.922 5.405 3.901 -0.3128 0.5285 -0.1774 28888TIP3 H148173 3.866 5.332 3.926 1.0349 -0.0210 1.4164 28888TIP3 H248174 3.981 5.369 3.835 -2.0870 1.2568 -2.2960 28889TIP3 OH248175 2.434 8.481 0.107 -0.0669 0.3621 0.3709 28889TIP3 H148176 2.400 8.490 0.019 -0.8892 -0.2217 0.6181 28889TIP3 H248177 2.358 8.460 0.161 0.8456 -2.8409 0.6538 28890TIP3 OH248178 11.601 0.028 2.800 0.9039 -0.7480 -0.7422 28890TIP3 H148179 11.512 12.162 2.791 0.4508 0.0407 0.4939 28890TIP3 H248180 11.647 12.128 2.850 0.3078 -0.0930 0.7441 28891TIP3 OH248181 3.523 1.077 8.827 0.0235 0.5296 0.4669 28891TIP3 H148182 3.529 1.151 8.887 0.5735 1.3813 -0.5999 28891TIP3 H248183 3.436 1.040 8.842 0.0188 0.9344 1.5193 28892TIP3 OH248184 4.606 1.471 8.676 0.3822 0.1049 0.1930 28892TIP3 H148185 4.539 1.493 8.741 0.9388 -0.8346 1.1121 28892TIP3 H248186 4.685 1.456 8.727 1.8478 2.9669 -1.0020 28893TIP3 OH248187 7.724 2.738 10.338 0.1685 -0.1127 -0.3695 28893TIP3 H148188 7.752 2.722 10.428 -1.0721 0.1964 0.1013 28893TIP3 H248189 7.631 2.762 10.346 0.1646 0.4138 -1.6812 28894TIP3 OH248190 11.524 9.134 0.984 0.0039 0.2463 0.5740 28894TIP3 H148191 11.587 9.151 0.914 -2.6422 -0.1957 -2.1206 28894TIP3 H248192 11.542 9.045 1.012 -0.4492 -0.4993 -1.3883 28895TIP3 OH248193 6.846 9.618 9.878 -0.5698 -0.2177 -0.2404 28895TIP3 H148194 6.778 9.550 9.887 0.5793 -1.3843 0.0214 28895TIP3 H248195 6.883 9.625 9.965 -0.9301 1.0582 -0.1810 28896TIP3 OH248196 10.523 8.433 10.028 0.1885 -0.1012 -0.0769 28896TIP3 H148197 10.583 8.404 10.097 1.1698 2.3296 0.1966 28896TIP3 H248198 10.574 8.424 9.947 -0.0469 -0.5003 -0.1880 28897TIP3 OH248199 4.199 2.976 10.498 -0.0628 -0.0684 0.0736 28897TIP3 H148200 4.261 3.049 10.499 0.8392 -0.7992 1.2130 28897TIP3 H248201 4.136 2.998 10.566 -0.0626 -0.1258 0.0927 28898TIP3 OH248202 0.246 9.457 2.004 -0.0687 -0.2431 0.1101 28898TIP3 H148203 0.222 9.375 2.047 -0.2548 -0.1940 0.1006 28898TIP3 H248204 0.326 9.485 2.049 1.3757 -1.6504 -1.4622 28899TIP3 OH248205 10.657 3.351 7.289 -0.1727 0.2869 0.8360 28899TIP3 H148206 10.677 3.282 7.352 -2.6463 -0.1882 1.1811 28899TIP3 H248207 10.590 3.314 7.231 -0.3925 1.8528 0.0080 28900TIP3 OH248208 5.481 0.918 1.045 -1.2975 0.6899 -0.0943 28900TIP3 H148209 5.478 0.832 1.002 2.1626 1.6033 -2.5922 28900TIP3 H248210 5.453 0.900 1.135 -1.0912 -2.9687 -0.5897 28901TIP3 OH248211 11.339 2.610 2.434 0.3335 -0.3590 -0.1958 28901TIP3 H148212 11.342 2.605 2.338 -0.2416 0.3575 -0.2597 28901TIP3 H248213 11.288 2.533 2.460 -0.2425 -0.0949 -0.5227 28902TIP3 OH248214 2.066 0.915 0.906 -0.4556 0.3330 0.0163 28902TIP3 H148215 2.084 0.823 0.884 0.1784 0.7131 -1.1411 28902TIP3 H248216 2.130 0.965 0.855 -1.0253 1.4351 0.3537 28903TIP3 OH248217 2.081 11.314 10.917 -0.1406 -0.5112 -0.1591 28903TIP3 H148218 2.160 11.273 10.880 0.5400 -1.0272 1.7310 28903TIP3 H248219 2.092 11.407 10.900 0.5639 -0.6484 -0.4901 28904TIP3 OH248220 4.880 9.584 10.521 0.2110 -0.6282 0.2060 28904TIP3 H148221 4.853 9.499 10.556 1.0611 -1.2799 -0.6514 28904TIP3 H248222 4.884 9.641 10.597 -1.7801 -0.9532 0.6230 28905TIP3 OH248223 9.016 1.137 10.433 0.3210 -0.4313 0.2711 28905TIP3 H148224 8.923 1.124 10.455 0.3441 -0.3223 0.4350 28905TIP3 H248225 9.058 1.156 10.517 0.2445 0.9563 0.0190 28906TIP3 OH248226 5.018 9.913 0.624 -0.6214 0.1181 0.2563 28906TIP3 H148227 4.933 9.949 0.598 -0.0983 0.7444 -0.6602 28906TIP3 H248228 5.000 9.865 0.705 -1.8594 0.1674 0.0369 28907TIP3 OH248229 11.234 6.355 8.147 0.5802 0.3641 0.6204 28907TIP3 H148230 11.294 6.344 8.222 2.1637 2.7656 -0.1820 28907TIP3 H248231 11.270 6.297 8.080 0.0620 -0.6280 1.1718 28908TIP3 OH248232 5.539 7.091 8.558 -0.1223 0.0921 0.1472 28908TIP3 H148233 5.625 7.053 8.542 -0.8422 -2.0988 0.9599 28908TIP3 H248234 5.531 7.091 8.654 -1.0682 0.1391 0.0773 28909TIP3 OH248235 3.101 9.268 0.756 0.1008 -0.0867 -0.2831 28909TIP3 H148236 3.043 9.200 0.790 0.1569 -0.5071 -1.0122 28909TIP3 H248237 3.155 9.293 0.831 0.6252 -1.4234 -0.1962 28910TIP3 OH248238 8.998 11.949 2.216 0.7435 -0.1216 0.4493 28910TIP3 H148239 9.052 11.887 2.167 1.4437 0.3418 0.6220 28910TIP3 H248240 9.039 11.955 2.302 -0.7083 -1.2299 1.2679 28911TIP3 OH248241 2.599 5.012 9.868 0.0424 -0.4876 -0.0892 28911TIP3 H148242 2.589 4.948 9.937 -1.1034 1.4586 1.6591 28911TIP3 H248243 2.621 4.961 9.790 2.3126 -2.6922 1.8423 28912TIP3 OH248244 11.194 3.009 1.455 0.0516 0.3436 -0.4921 28912TIP3 H148245 11.165 3.096 1.482 0.9696 1.3303 -2.4902 28912TIP3 H248246 11.262 2.985 1.518 -1.1079 0.4593 0.8525 28913TIP3 OH248247 1.617 5.919 1.291 -0.3534 -0.1292 0.0510 28913TIP3 H148248 1.579 6.005 1.307 -0.3022 -0.0044 -0.4714 28913TIP3 H248249 1.555 5.876 1.233 0.5600 0.2906 -1.2787 28914TIP3 OH248250 1.131 11.940 10.618 -0.3746 0.1826 0.4064 28914TIP3 H148251 1.186 12.014 10.594 -2.0172 1.1447 -0.5854 28914TIP3 H248252 1.055 11.946 10.560 -0.7093 -2.1151 0.4996 28915TIP3 OH248253 11.724 4.205 10.442 -0.1884 0.0116 0.0149 28915TIP3 H148254 11.714 4.122 10.488 -0.3500 0.4404 0.7572 28915TIP3 H248255 11.796 4.190 10.381 0.2150 -0.4668 0.6069 28916TIP3 OH248256 7.405 3.975 9.911 -0.8150 0.6707 -0.1679 28916TIP3 H148257 7.434 3.970 10.002 1.4933 1.2619 -0.7957 28916TIP3 H248258 7.366 3.889 9.894 0.6142 -0.2395 0.8225 28917TIP3 OH248259 4.358 9.923 0.064 -0.5740 0.6121 -0.2831 28917TIP3 H148260 4.288 9.949 0.004 0.4666 1.3081 -1.2564 28917TIP3 H248261 4.314 9.900 0.145 -2.0976 -1.0228 -1.5116 28918TIP3 OH248262 7.413 6.574 8.144 0.5646 0.1433 0.5529 28918TIP3 H148263 7.428 6.502 8.205 1.2696 0.0302 0.2536 28918TIP3 H248264 7.343 6.542 8.087 1.1001 -0.4430 0.2163 28919TIP3 OH248265 8.266 9.804 2.833 0.3390 0.1919 -0.4182 28919TIP3 H148266 8.261 9.815 2.739 0.5386 -0.1093 -0.4663 28919TIP3 H248267 8.312 9.721 2.845 0.6482 0.4121 -0.0521 28920TIP3 OH248268 5.189 1.836 10.212 -0.3442 -0.2830 -0.1845 28920TIP3 H148269 5.154 1.907 10.265 2.7897 2.0604 -0.9412 28920TIP3 H248270 5.242 1.784 10.273 -0.7132 -0.5775 -0.1073 28921TIP3 OH248271 8.019 10.475 1.542 0.1563 0.1544 -0.0918 28921TIP3 H148272 8.011 10.565 1.574 3.6744 -0.4365 3.2043 28921TIP3 H248273 7.940 10.432 1.572 0.1343 1.3500 1.7393 28922TIP3 OH248274 6.066 6.163 0.288 -0.4298 -0.1753 -0.1469 28922TIP3 H148275 6.003 6.114 0.235 -0.6191 0.0176 -0.1010 28922TIP3 H248276 6.045 6.255 0.271 -0.7122 -0.1140 0.5259 28923TIP3 OH248277 1.612 8.548 1.399 0.1550 -0.1256 0.0363 28923TIP3 H148278 1.561 8.474 1.365 -0.2417 0.3049 -0.3179 28923TIP3 H248279 1.639 8.521 1.486 -0.2466 -0.5647 0.0249 28924TIP3 OH248280 7.787 6.803 10.936 0.1385 -0.0713 0.6583 28924TIP3 H148281 7.711 6.858 10.957 0.8215 0.4764 1.7468 28924TIP3 H248282 7.839 6.801 11.016 1.6907 0.2104 -0.2984 28925TIP3 OH248283 8.238 7.450 8.057 0.3331 -0.7822 0.7431 28925TIP3 H148284 8.198 7.537 8.062 0.4867 -0.4651 -1.8148 28925TIP3 H248285 8.194 7.399 8.124 -3.5139 -0.1244 -1.0039 28926TIP3 OH248286 1.518 3.704 1.940 0.4708 -0.1908 0.1000 28926TIP3 H148287 1.534 3.739 1.853 -3.0815 1.7334 0.0474 28926TIP3 H248288 1.530 3.778 1.999 0.0811 -0.7545 0.9111 28927TIP3 OH248289 5.944 1.767 1.888 -0.0461 -0.2976 0.1814 28927TIP3 H148290 5.854 1.798 1.885 1.2552 4.2538 -2.6013 28927TIP3 H248291 5.965 1.744 1.797 2.0942 0.7859 0.3302 28928TIP3 OH248292 0.156 5.877 6.487 0.9994 0.8705 -0.6949 28928TIP3 H148293 0.157 5.784 6.466 -2.0718 0.0837 1.9367 28928TIP3 H248294 0.232 5.890 6.543 0.1436 -0.7050 0.9328 28929TIP3 OH248295 3.225 9.151 8.804 0.2263 -0.7726 0.1611 28929TIP3 H148296 3.160 9.187 8.865 0.7893 0.4887 0.0544 28929TIP3 H248297 3.184 9.072 8.770 -0.3083 -1.2637 1.8084 28930TIP3 OH248298 7.884 10.565 3.915 0.4964 0.2067 0.0891 28930TIP3 H148299 7.861 10.476 3.941 0.6040 0.8469 2.6930 28930TIP3 H248300 7.976 10.574 3.941 0.3284 1.2305 0.3692 28931TIP3 OH248301 0.894 5.422 8.631 0.2965 0.4260 -0.4561 28931TIP3 H148302 0.894 5.328 8.614 -2.6251 0.3938 -0.6776 28931TIP3 H248303 0.953 5.458 8.565 -0.3151 -1.0511 -1.8692 28932TIP3 OH248304 3.574 3.473 1.316 0.0017 0.0532 0.6175 28932TIP3 H148305 3.563 3.411 1.243 -1.0416 0.2004 0.6358 28932TIP3 H248306 3.576 3.417 1.394 -0.0402 -0.0186 0.5674 28933TIP3 OH248307 1.802 5.487 10.322 -0.4973 0.3304 0.0748 28933TIP3 H148308 1.891 5.453 10.321 -0.7722 -0.4267 -0.0275 28933TIP3 H248309 1.747 5.408 10.323 -1.2140 0.7258 -2.2316 28934TIP3 OH248310 4.024 9.104 1.422 -0.4304 -0.1477 0.2096 28934TIP3 H148311 4.092 9.050 1.462 0.3873 1.3510 0.9658 28934TIP3 H248312 4.040 9.098 1.328 -0.0703 -0.8251 0.3081 28935TIP3 OH248313 1.920 3.620 8.329 0.0244 0.1291 -0.8712 28935TIP3 H148314 1.995 3.581 8.284 -0.1195 -2.4942 0.9655 28935TIP3 H248315 1.870 3.545 8.361 -0.6087 1.7829 2.4041 28936TIP3 OH248316 10.628 5.175 2.279 0.3899 -0.2784 -0.0838 28936TIP3 H148317 10.615 5.213 2.366 1.1094 1.6294 -0.7412 28936TIP3 H248318 10.704 5.222 2.244 -0.8824 0.2448 -2.3792 28937TIP3 OH248319 3.336 11.163 0.529 -0.7944 -0.4065 0.4491 28937TIP3 H148320 3.410 11.223 0.522 0.6046 -1.4772 4.1283 28937TIP3 H248321 3.311 11.147 0.438 0.4960 3.4827 -0.8253 28938TIP3 OH248322 8.922 5.023 8.679 0.0138 0.3456 0.4783 28938TIP3 H148323 8.933 4.958 8.748 0.4493 -0.7500 -0.5898 28938TIP3 H248324 8.915 5.107 8.726 -3.4517 -0.6553 2.1304 28939TIP3 OH248325 2.704 6.281 10.802 0.2767 -0.2904 -0.4060 28939TIP3 H148326 2.673 6.370 10.818 0.4312 -0.5868 1.9092 28939TIP3 H248327 2.793 6.280 10.836 -0.0786 -1.5658 0.5991 28940TIP3 OH248328 1.435 3.870 8.555 -0.4825 0.0927 -0.3160 28940TIP3 H148329 1.453 3.899 8.644 -0.7682 -0.9586 0.0941 28940TIP3 H248330 1.481 3.934 8.500 -0.3116 0.7582 0.5728 28941TIP3 OH248331 5.846 7.593 3.058 0.0010 0.0176 -0.6553 28941TIP3 H148332 5.809 7.611 3.144 -0.2737 -0.0491 -0.7603 28941TIP3 H248333 5.778 7.545 3.012 0.2804 -0.2588 -0.7873 28942TIP3 OH248334 5.458 11.146 3.569 -0.6182 0.0151 -0.5572 28942TIP3 H148335 5.471 11.082 3.498 -0.3368 1.3796 -1.7829 28942TIP3 H248336 5.482 11.098 3.649 0.8558 -1.0251 -1.5717 28943TIP3 OH248337 11.178 7.297 2.296 -0.2342 0.1405 0.5209 28943TIP3 H148338 11.256 7.291 2.351 0.1168 0.1786 0.0347 28943TIP3 H248339 11.159 7.206 2.272 -0.6735 0.0780 1.0981 28944TIP3 OH248340 3.047 8.041 10.870 0.7008 0.3382 -0.0135 28944TIP3 H148341 2.954 8.023 10.857 1.0023 -0.4630 -1.1525 28944TIP3 H248342 3.064 8.013 10.960 -0.4806 1.9981 0.7923 28945TIP3 OH248343 3.947 7.694 10.188 -0.0782 -0.2821 -0.0650 28945TIP3 H148344 3.971 7.780 10.222 0.8691 -0.1362 -1.0628 28945TIP3 H248345 3.989 7.631 10.247 0.7323 -0.0345 -0.3618 28946TIP3 OH248346 4.190 0.718 9.289 -0.4813 0.4617 0.3019 28946TIP3 H148347 4.168 0.779 9.360 0.2384 0.1898 0.7680 28946TIP3 H248348 4.126 0.737 9.220 -1.1186 0.8130 0.9762 28947TIP3 OH248349 7.349 6.628 10.264 -0.6547 -0.5622 -0.0824 28947TIP3 H148350 7.395 6.711 10.265 0.0165 -0.8984 -1.1696 28947TIP3 H248351 7.352 6.597 10.355 1.0514 -0.4593 -0.0721 28948TIP3 OH248352 5.004 1.156 8.745 0.6019 0.4581 -0.0474 28948TIP3 H148353 4.934 1.196 8.797 0.0742 -0.5518 0.0513 28948TIP3 H248354 5.061 1.229 8.720 -0.9745 1.4364 -0.9043 28949TIP3 OH248355 7.426 5.351 0.996 0.5763 0.0459 0.1211 28949TIP3 H148356 7.348 5.333 0.944 1.4447 -1.3760 -0.7608 28949TIP3 H248357 7.404 5.430 1.046 -0.7839 0.6519 -1.3620 28950TIP3 OH248358 10.493 7.976 0.970 -0.3325 -0.1768 0.1699 28950TIP3 H148359 10.411 7.961 1.017 -0.0362 0.1341 0.7978 28950TIP3 H248360 10.520 7.889 0.941 -1.2524 -0.1912 -0.6839 28951TIP3 OH248361 5.935 0.706 11.006 -0.4881 0.5200 0.5607 28951TIP3 H148362 5.901 0.791 10.981 -0.2939 0.2916 -0.5357 28951TIP3 H248363 5.864 0.665 11.056 -0.2969 1.6029 1.7529 28952TIP3 OH248364 8.502 6.682 1.542 0.3163 -0.3893 -0.0119 28952TIP3 H148365 8.503 6.777 1.549 0.6999 -0.3666 -0.3079 28952TIP3 H248366 8.484 6.665 1.449 -0.3189 -0.6134 0.1499 28953TIP3 OH248367 4.558 0.965 10.523 0.1828 0.0216 -0.4549 28953TIP3 H148368 4.540 0.934 10.434 1.1126 0.3035 -0.7471 28953TIP3 H248369 4.633 0.913 10.552 -0.0264 0.0278 0.1232 28954TIP3 OH248370 2.224 1.890 9.377 0.3342 0.5508 -0.3617 28954TIP3 H148371 2.287 1.845 9.321 0.9999 1.0416 -0.0284 28954TIP3 H248372 2.225 1.980 9.347 0.2321 0.6851 0.0311 28955TIP3 OH248373 11.111 3.233 8.442 -0.2618 0.2359 -0.0844 28955TIP3 H148374 11.196 3.254 8.404 -0.8005 2.1341 -0.3915 28955TIP3 H248375 11.107 3.138 8.444 1.9275 0.1037 0.1025 28956TIP3 OH248376 1.892 1.364 1.277 0.5101 -0.2278 -0.2038 28956TIP3 H148377 1.975 1.325 1.249 2.2593 3.1028 -0.1642 28956TIP3 H248378 1.912 1.407 1.360 -1.4100 0.3533 0.0187 28957TIP3 OH248379 7.603 6.163 2.719 0.0998 0.1628 -0.1222 28957TIP3 H148380 7.633 6.218 2.791 -0.7990 0.9447 -0.3166 28957TIP3 H248381 7.661 6.184 2.646 -0.8754 1.6898 -0.5100 28958TIP3 OH248382 10.265 6.596 9.563 -0.7657 0.6142 0.6230 28958TIP3 H148383 10.283 6.517 9.614 0.2650 0.2532 -0.2551 28958TIP3 H248384 10.176 6.584 9.530 0.4191 -1.8155 -2.2052 28959TIP3 OH248385 2.219 2.606 8.054 -0.3751 0.1708 -0.9146 28959TIP3 H148386 2.131 2.630 8.083 -0.3582 0.3241 -0.9883 28959TIP3 H248387 2.230 2.515 8.081 -0.5212 0.1810 -0.8224 28960TIP3 OH248388 4.529 2.779 3.146 0.4608 -0.6986 0.5194 28960TIP3 H148389 4.622 2.772 3.126 0.4819 0.1857 0.2576 28960TIP3 H248390 4.526 2.798 3.239 0.4933 -1.6822 0.7313 28961TIP3 OH248391 0.254 2.777 3.379 1.0879 0.3593 -0.0973 28961TIP3 H148392 0.176 2.757 3.327 1.0562 -1.1321 0.4658 28961TIP3 H248393 0.308 2.830 3.321 0.1450 0.4671 -0.9060 28962TIP3 OH248394 0.370 1.583 3.571 -0.4366 0.3061 0.3769 28962TIP3 H148395 0.412 1.624 3.495 0.7142 0.0239 0.8433 28962TIP3 H248396 0.313 1.652 3.607 0.5938 1.1321 0.4694 28963TIP3 OH248397 10.205 2.020 1.175 0.6146 -0.3373 -0.2090 28963TIP3 H148398 10.131 1.963 1.154 1.1842 -1.2640 0.2362 28963TIP3 H248399 10.245 1.980 1.253 0.4016 1.2564 0.7744 28964TIP3 OH248400 3.456 0.021 8.686 -0.3639 -0.9864 0.2689 28964TIP3 H148401 3.459 0.049 8.777 1.0078 -2.3312 0.6888 28964TIP3 H248402 3.409 12.106 8.688 -0.9647 -0.6745 -0.3751 28965TIP3 OH248403 4.255 11.282 0.103 -0.0932 0.1441 0.6054 28965TIP3 H148404 4.275 11.284 0.197 -1.5225 1.7219 0.9369 28965TIP3 H248405 4.330 11.324 0.061 1.5842 -2.5226 0.7527 28966TIP3 OH248406 1.696 1.447 1.650 0.5577 -0.2486 0.1559 28966TIP3 H148407 1.749 1.443 1.730 -0.3697 -0.9941 0.7491 28966TIP3 H248408 1.632 1.516 1.668 -0.8616 -1.6866 0.8496 28967TIP3 OH248409 1.709 7.647 9.430 0.4290 -0.0282 -0.7100 28967TIP3 H148410 1.622 7.664 9.394 -0.3433 -1.5585 0.3289 28967TIP3 H248411 1.769 7.668 9.358 -0.9520 -1.0837 -2.2511 28968TIP3 OH248412 9.170 2.859 10.732 -0.2379 -0.3331 -0.1844 28968TIP3 H148413 9.127 2.799 10.793 1.6124 -0.8584 0.6935 28968TIP3 H248414 9.104 2.926 10.713 -1.6112 -1.4295 0.5789 28969TIP3 OH248415 11.807 6.087 11.045 -0.0813 -0.2438 -0.5961 28969TIP3 H148416 11.736 6.092 0.041 1.0546 -0.9374 0.7851 28969TIP3 H248417 11.794 6.162 10.989 -0.3013 1.2664 1.3657 28970TIP3 OH248418 1.698 2.524 0.773 0.0571 -0.1220 0.6744 28970TIP3 H148419 1.790 2.508 0.794 0.4742 1.1508 -0.0526 28970TIP3 H248420 1.680 2.467 0.698 0.3099 -0.2235 0.6915 28971TIP3 OH248421 7.160 5.247 8.333 0.3771 -0.0534 -0.7281 28971TIP3 H148422 7.175 5.324 8.387 0.5952 -0.0761 -0.7515 28971TIP3 H248423 7.139 5.177 8.394 -3.2401 0.7379 -0.8538 28972TIP3 OH248424 11.574 5.359 8.004 0.4994 0.5800 -0.3033 28972TIP3 H148425 11.664 5.381 8.026 1.1341 -0.5240 -1.7042 28972TIP3 H248426 11.555 5.410 7.925 0.1871 0.1742 -0.4953 28973TIP3 OH248427 4.002 10.616 9.161 -0.1007 0.3644 0.1822 28973TIP3 H148428 4.064 10.637 9.230 1.2521 -0.9596 -0.5756 28973TIP3 H248429 3.920 10.657 9.188 -0.1509 -1.6004 3.5102 28974TIP3 OH248430 1.467 0.874 7.984 0.7487 0.9859 -0.3063 28974TIP3 H148431 1.547 0.888 8.036 0.9208 0.7071 -0.4958 28974TIP3 H248432 1.430 0.962 7.974 0.3354 0.9741 0.8847 28975TIP3 OH248433 1.318 8.087 1.380 0.0877 -0.0578 0.4174 28975TIP3 H148434 1.238 8.104 1.430 -0.4958 -1.8324 0.1451 28975TIP3 H248435 1.294 8.108 1.289 -0.0848 -0.5996 0.3342 28976TIP3 OH248436 2.019 11.038 9.653 -0.1811 0.5762 -0.3461 28976TIP3 H148437 1.988 10.961 9.700 0.7610 0.0304 -0.5971 28976TIP3 H248438 2.026 11.010 9.562 1.9446 0.3475 -0.1692 28977TIP3 OH248439 2.580 9.334 2.076 -0.1352 -0.1296 0.4880 28977TIP3 H148440 2.608 9.399 2.140 1.8505 0.9491 -1.3556 28977TIP3 H248441 2.661 9.305 2.035 -1.3458 -0.6237 -1.6699 28978TIP3 OH248442 11.512 5.687 7.965 -0.2588 -0.2669 0.7886 28978TIP3 H148443 11.541 5.764 8.014 -1.0932 -0.5183 1.7083 28978TIP3 H248444 11.430 5.662 8.006 -1.0291 -0.4568 -0.7982 28979TIP3 OH248445 7.463 5.074 1.094 0.4811 0.7048 0.0121 28979TIP3 H148446 7.453 5.164 1.064 -1.5517 0.5474 0.0708 28979TIP3 H248447 7.453 5.080 1.190 -0.9765 0.3080 -0.0872 28980TIP3 OH248448 6.001 4.212 0.742 -0.2154 0.3549 -0.0417 28980TIP3 H148449 6.019 4.154 0.668 0.4364 1.7818 -1.0556 28980TIP3 H248450 6.085 4.218 0.788 -0.3014 0.4409 0.1040 28981TIP3 OH248451 3.312 10.793 8.819 0.2463 0.0905 0.7762 28981TIP3 H148452 3.261 10.764 8.895 -0.2759 -2.3582 -0.3978 28981TIP3 H248453 3.403 10.777 8.844 0.0980 -0.3643 1.0483 28982TIP3 OH248454 7.015 2.194 2.099 0.6702 -0.2600 0.4860 28982TIP3 H148455 7.100 2.165 2.065 -0.5522 0.2232 -3.5093 28982TIP3 H248456 7.029 2.285 2.124 1.2090 0.0433 -0.8439 28983TIP3 OH248457 6.825 2.867 3.780 0.2954 -0.4387 -0.5166 28983TIP3 H148458 6.831 2.788 3.727 0.1841 -0.7185 -0.1165 28983TIP3 H248459 6.800 2.836 3.867 -2.6385 0.2349 -1.0043 28984TIP3 OH248460 2.492 5.315 10.931 -0.1911 0.2912 -0.1850 28984TIP3 H148461 2.446 5.236 10.903 0.4668 0.2418 -1.1808 28984TIP3 H248462 2.458 5.385 10.875 -0.3129 0.5982 0.2622 28985TIP3 OH248463 8.465 9.878 10.527 -0.6199 0.0641 -0.2724 28985TIP3 H148464 8.536 9.939 10.504 -1.0539 0.6674 -0.0518 28985TIP3 H248465 8.389 9.912 10.481 -0.8520 -0.3652 -0.2072 28986TIP3 OH248466 4.157 1.858 10.925 0.0564 0.1652 -0.4995 28986TIP3 H148467 4.205 1.797 10.981 1.3844 1.6813 0.0645 28986TIP3 H248468 4.124 1.925 10.985 -0.5453 0.5453 -1.2325 28987TIP3 OH248469 6.452 3.918 9.781 -0.2072 -0.3055 0.0783 28987TIP3 H148470 6.507 3.938 9.858 -0.8999 1.4795 0.1510 28987TIP3 H248471 6.363 3.914 9.816 -0.3247 -1.7039 -0.3000 28988TIP3 OH248472 4.446 11.435 8.422 0.3477 0.3192 0.2826 28988TIP3 H148473 4.369 11.479 8.387 0.1554 2.9521 3.4787 28988TIP3 H248474 4.412 11.377 8.490 1.0585 -0.4257 0.0231 28989TIP3 OH248475 6.601 4.942 0.544 0.3158 0.3179 0.1136 28989TIP3 H148476 6.690 4.969 0.519 0.1265 1.2822 0.4524 28989TIP3 H248477 6.551 5.023 0.547 -0.5442 -0.1992 0.1062 28990TIP3 OH248478 5.947 9.419 1.490 -0.1758 -0.2436 -0.3261 28990TIP3 H148479 5.973 9.476 1.563 -0.5870 -1.5396 0.8726 28990TIP3 H248480 6.003 9.446 1.418 0.8647 0.4902 0.7147 28991TIP3 OH248481 9.215 8.543 8.762 -0.0041 0.3707 -0.2647 28991TIP3 H148482 9.122 8.545 8.739 0.0259 0.4323 -0.3815 28991TIP3 H248483 9.241 8.452 8.753 -0.2865 0.1838 0.6945 28992TIP3 OH248484 1.299 0.245 10.280 -0.7766 0.1569 -0.3816 28992TIP3 H148485 1.382 0.277 10.245 -0.8397 0.2699 -0.4273 28992TIP3 H248486 1.270 0.180 10.217 1.6174 -3.4943 1.9006 28993TIP3 OH248487 3.213 9.943 10.101 -0.0331 0.2632 0.3335 28993TIP3 H148488 3.198 10.003 10.028 0.1759 0.3540 0.3656 28993TIP3 H248489 3.250 9.865 10.060 1.7713 0.9688 0.5282 28994TIP3 OH248490 11.211 3.647 3.178 -0.3545 -0.2276 -0.3860 28994TIP3 H148491 11.192 3.652 3.271 0.4917 0.5139 -0.2458 28994TIP3 H248492 11.289 3.592 3.172 0.0934 0.4345 -0.5896 28995TIP3 OH248493 3.780 0.013 4.163 -0.1564 0.3117 -0.0763 28995TIP3 H148494 3.690 12.150 4.159 -0.2692 0.6694 -0.4161 28995TIP3 H248495 3.773 0.106 4.186 0.0419 0.6735 -1.3493 28996TIP3 OH248496 10.614 10.194 0.297 -0.5416 -0.3543 -0.3919 28996TIP3 H148497 10.558 10.153 0.363 -2.3078 0.5751 -1.2312 28996TIP3 H248498 10.586 10.286 0.297 -1.6408 -0.5803 -3.3766 28997TIP3 OH248499 9.205 2.937 10.402 0.9285 0.5449 0.1191 28997TIP3 H148500 9.117 2.902 10.388 1.7644 -2.3117 1.2630 28997TIP3 H248501 9.208 3.017 10.349 -0.9747 -1.4748 -3.4072 28998TIP3 OH248502 10.691 3.449 8.218 -0.1873 -0.2563 0.2522 28998TIP3 H148503 10.631 3.376 8.236 -0.4309 0.1353 1.0596 28998TIP3 H248504 10.683 3.464 8.124 -0.4883 -0.9607 0.1557 28999TIP3 OH248505 10.046 4.537 2.550 -0.3353 -0.2561 -0.0484 28999TIP3 H148506 9.991 4.615 2.540 -0.8941 -0.0501 3.3797 28999TIP3 H248507 10.122 4.553 2.493 -0.1950 3.0395 0.8819 29000TIP3 OH248508 5.227 10.630 1.864 0.8430 0.0753 0.2675 29000TIP3 H148509 5.321 10.644 1.870 1.3110 -2.3559 -0.4987 29000TIP3 H248510 5.208 10.634 1.770 0.6567 -1.9535 0.1897 29001TIP3 OH248511 11.251 3.202 0.784 0.5496 0.1152 0.1373 29001TIP3 H148512 11.173 3.257 0.793 -1.1089 -1.9330 -0.7045 29001TIP3 H248513 11.322 3.263 0.765 -1.1065 1.9725 -0.4453 29002TIP3 OH248514 11.354 10.906 9.424 0.7209 0.4420 0.1397 29002TIP3 H148515 11.431 10.864 9.385 1.1967 -0.3866 1.8994 29002TIP3 H248516 11.296 10.833 9.448 -0.2815 1.0214 -0.4455 29003TIP3 OH248517 8.125 9.291 0.385 0.1280 0.2137 -0.3009 29003TIP3 H148518 8.189 9.308 0.454 -0.5398 -0.5811 0.5443 29003TIP3 H248519 8.042 9.323 0.421 0.0808 1.5526 -1.5231 29004TIP3 OH248520 6.324 1.446 3.950 -0.3590 -0.1064 -0.5904 29004TIP3 H148521 6.238 1.454 3.991 0.3504 2.1760 0.6846 29004TIP3 H248522 6.379 1.404 4.017 0.0927 0.8672 -0.3206 29005TIP3 OH248523 11.927 2.148 10.854 0.3082 0.3122 -0.1603 29005TIP3 H148524 11.998 2.112 10.906 0.6719 0.7060 -0.3719 29005TIP3 H248525 11.851 2.149 10.912 0.9220 1.5826 0.6681 29006TIP3 OH248526 3.888 6.380 0.555 -0.2508 0.4835 0.6516 29006TIP3 H148527 3.844 6.304 0.592 0.3397 0.2842 0.9607 29006TIP3 H248528 3.921 6.349 0.470 0.5121 0.2071 1.0412 29007TIP3 OH248529 0.806 1.309 9.838 -0.6061 -0.6032 0.0994 29007TIP3 H148530 0.731 1.283 9.890 -0.2178 -1.2657 0.3363 29007TIP3 H248531 0.844 1.383 9.886 -1.8187 0.5814 -0.6747 29008TIP3 OH248532 1.067 6.171 8.726 -0.0157 -0.0168 -0.2012 29008TIP3 H148533 0.999 6.105 8.714 -0.1439 0.0231 0.3035 29008TIP3 H248534 1.123 6.136 8.796 0.4080 0.0115 -0.5226 29009TIP3 OH248535 12.055 8.230 10.701 -0.1530 -0.3261 -0.1845 29009TIP3 H148536 12.117 8.256 10.769 0.9085 -2.2383 -0.3663 29009TIP3 H248537 11.969 8.249 10.739 0.4785 1.1069 0.5993 29010TIP3 OH248538 3.354 10.886 0.615 -0.1577 -0.0247 0.1213 29010TIP3 H148539 3.376 10.976 0.591 0.9587 0.3295 2.1919 29010TIP3 H248540 3.422 10.832 0.574 -0.9799 0.0162 -1.3402 29011TIP3 OH248541 9.930 3.229 10.922 -0.5033 -0.5839 0.2625 29011TIP3 H148542 9.883 3.209 10.841 -1.1265 -1.4670 0.8203 29011TIP3 H248543 10.017 3.191 10.910 0.1390 1.1086 -0.7987 29012TIP3 OH248544 4.909 7.000 1.373 -0.4147 1.1177 -0.0680 29012TIP3 H148545 4.914 6.994 1.468 0.1494 -0.6483 -0.1729 29012TIP3 H248546 4.818 6.976 1.352 -0.7093 2.0884 0.0322 29013TIP3 OH248547 3.650 2.979 8.839 -0.1899 -0.2542 0.3612 29013TIP3 H148548 3.602 3.005 8.917 1.6144 0.4941 1.3019 29013TIP3 H248549 3.692 2.896 8.862 0.3849 -0.0113 0.2302 29014TIP3 OH248550 2.360 9.456 7.300 0.0908 -0.5658 -0.4642 29014TIP3 H148551 2.291 9.497 7.248 0.4325 1.2463 0.4256 29014TIP3 H248552 2.432 9.519 7.298 1.5697 -2.2098 -0.9775 29015TIP3 OH248553 8.239 9.983 8.120 -0.1223 -0.4521 -0.2785 29015TIP3 H148554 8.221 9.967 8.213 -1.2306 -1.8479 -0.6989 29015TIP3 H248555 8.236 10.078 8.111 -0.2047 -0.3089 1.0764 29016TIP3 OH248556 5.534 3.930 1.384 -0.2484 0.1872 -1.1482 29016TIP3 H148557 5.500 3.979 1.459 -2.0582 0.2135 -1.9319 29016TIP3 H248558 5.627 3.921 1.402 -0.8420 -1.1832 1.8656 29017TIP3 OH248559 2.076 4.666 3.222 -0.5375 0.0394 -0.4385 29017TIP3 H148560 2.094 4.581 3.261 -1.5079 -0.4963 -1.1170 29017TIP3 H248561 2.074 4.727 3.296 0.4435 -0.4588 0.0209 29018TIP3 OH248562 9.528 7.691 9.011 -0.0776 -0.0720 -0.1636 29018TIP3 H148563 9.575 7.700 8.928 0.8473 -0.2349 0.3283 29018TIP3 H248564 9.591 7.650 9.070 -0.7209 0.0513 0.6275 29019TIP3 OH248565 0.618 11.644 2.006 -0.7428 0.1746 0.3737 29019TIP3 H148566 0.547 11.597 1.961 0.3155 -0.8055 -0.3354 29019TIP3 H248567 0.654 11.702 1.939 -0.7735 0.5553 0.6878 29020TIP3 OH248568 8.478 9.036 1.818 -0.1846 0.6001 0.3857 29020TIP3 H148569 8.427 9.117 1.822 -0.0714 0.7289 -0.7079 29020TIP3 H248570 8.473 9.009 1.727 0.7802 0.0188 0.5004 29021TIP3 OH248571 10.702 6.483 1.962 -0.0573 0.7804 0.6729 29021TIP3 H148572 10.674 6.497 2.052 1.4417 -0.5808 1.3970 29021TIP3 H248573 10.778 6.425 1.969 -0.5334 -0.2019 -1.5232 29022TIP3 OH248574 9.592 8.446 3.069 0.3536 0.9462 0.3214 29022TIP3 H148575 9.662 8.476 3.011 0.5881 -1.7848 -0.9451 29022TIP3 H248576 9.622 8.470 3.157 2.2487 1.0138 -0.2915 29023TIP3 OH248577 10.565 11.366 7.727 0.2371 -0.4280 -0.1694 29023TIP3 H148578 10.527 11.394 7.811 -1.5432 -1.0891 -0.7103 29023TIP3 H248579 10.491 11.360 7.668 0.8356 -3.6437 -0.7994 29024TIP3 OH248580 0.518 4.429 0.266 -1.1005 -1.0938 0.4470 29024TIP3 H148581 0.434 4.423 0.312 -0.5916 -2.0303 1.3247 29024TIP3 H248582 0.567 4.495 0.315 -1.4617 -0.2388 -0.3228 29025TIP3 OH248583 8.548 7.890 8.783 0.3837 0.2196 -0.3778 29025TIP3 H148584 8.533 7.954 8.713 -3.5659 -0.0561 -0.0165 29025TIP3 H248585 8.593 7.940 8.851 2.8447 0.9062 -2.3617 29026TIP3 OH248586 4.067 4.922 3.003 0.4221 -0.2430 0.9514 29026TIP3 H148587 3.975 4.907 3.027 0.6565 -1.1964 1.3127 29026TIP3 H248588 4.106 4.962 3.081 0.4408 -0.3658 1.0057 29027TIP3 OH248589 6.642 10.605 8.285 -0.6053 0.1016 -0.3640 29027TIP3 H148590 6.570 10.650 8.328 0.3672 1.8046 -0.4293 29027TIP3 H248591 6.714 10.608 8.348 -0.4786 -1.3335 -0.3977 29028TIP3 OH248592 4.341 2.851 1.317 0.1746 -0.2176 -0.2633 29028TIP3 H148593 4.337 2.767 1.272 -0.3868 -0.9266 1.0501 29028TIP3 H248594 4.405 2.838 1.386 -0.2607 0.2857 0.2470 29029TIP3 OH248595 1.736 9.542 7.682 0.4537 0.0761 0.3056 29029TIP3 H148596 1.659 9.541 7.738 0.8469 0.1063 0.8555 29029TIP3 H248597 1.707 9.585 7.602 0.0534 0.6201 0.7351 29030TIP3 OH248598 2.258 0.144 1.267 0.3149 -0.1308 0.0065 29030TIP3 H148599 2.179 0.096 1.290 0.4091 0.0564 0.7522 29030TIP3 H248600 2.293 0.098 1.190 -2.2840 1.7540 -2.5159 29031TIP3 OH248601 2.238 5.544 9.558 -0.5552 0.1542 -0.2421 29031TIP3 H148602 2.201 5.524 9.472 -0.6624 0.5086 -0.2838 29031TIP3 H248603 2.310 5.605 9.540 1.4768 -2.1460 -0.3499 29032TIP3 OH248604 9.006 6.921 1.092 -0.0473 -0.6527 0.0648 29032TIP3 H148605 8.949 6.949 1.164 0.2555 0.5343 -0.1363 29032TIP3 H248606 9.079 6.877 1.135 -0.9807 -2.0002 0.3399 29033TIP3 OH248607 9.699 3.298 2.886 0.3571 -0.2125 0.2033 29033TIP3 H148608 9.765 3.230 2.876 0.7884 0.1663 0.4658 29033TIP3 H248609 9.743 3.368 2.934 -0.0239 0.3328 -0.2320 29034TIP3 OH248610 0.170 3.767 2.027 0.1947 -0.0102 -0.4210 29034TIP3 H148611 0.141 3.815 2.105 0.5347 0.8289 -0.7990 29034TIP3 H248612 0.140 3.821 1.954 -1.0400 -1.3165 -0.9170 29035TIP3 OH248613 5.206 7.086 1.252 -0.1576 -0.2113 -0.0300 29035TIP3 H148614 5.278 7.096 1.314 0.3750 0.2739 -0.7121 29035TIP3 H248615 5.139 7.038 1.301 0.7684 -1.0089 0.5036 29036TIP3 OH248616 1.782 7.307 7.896 0.0517 -0.3192 -0.0175 29036TIP3 H148617 1.767 7.337 7.806 1.2784 -0.2894 -0.2301 29036TIP3 H248618 1.730 7.365 7.950 -0.4775 -0.1561 -0.6955 29037TIP3 OH248619 11.531 7.919 0.985 -0.1766 0.0619 -0.5172 29037TIP3 H148620 11.449 7.876 1.007 1.6539 -2.1123 2.6971 29037TIP3 H248621 11.556 7.967 1.064 2.2158 -0.3726 -0.9151 29038TIP3 OH248622 4.074 6.323 11.013 -0.1413 0.1184 -0.5010 29038TIP3 H148623 4.091 6.348 0.036 -1.1608 0.4405 -0.3881 29038TIP3 H248624 3.987 6.281 11.015 0.2935 -0.8556 -1.1511 29039TIP3 OH248625 5.576 8.962 0.992 0.3651 0.5429 -0.6974 29039TIP3 H148626 5.587 8.954 1.086 -0.7317 0.7941 -0.5450 29039TIP3 H248627 5.662 8.992 0.960 0.2969 1.9669 0.3906 29040TIP3 OH248628 10.198 9.720 9.604 0.4705 -0.3214 -0.7053 29040TIP3 H148629 10.280 9.746 9.648 -0.7686 -0.8869 2.1298 29040TIP3 H248630 10.176 9.636 9.642 -1.6043 -0.0499 -1.2142 29041TIP3 OH248631 2.574 7.339 8.384 -0.0031 0.6058 -0.1282 29041TIP3 H148632 2.590 7.332 8.478 -0.3828 0.4026 -0.0772 29041TIP3 H248633 2.490 7.383 8.377 -0.1299 0.3321 -0.3657 29042TIP3 OH248634 10.797 0.045 0.437 -0.4755 0.2452 -0.7159 29042TIP3 H148635 10.794 0.127 0.486 1.7877 -0.8997 1.6231 29042TIP3 H248636 10.794 0.072 0.345 -2.0016 2.7425 -0.0274 29043TIP3 OH248637 4.595 8.948 10.998 -0.2571 0.6363 -0.1468 29043TIP3 H148638 4.688 8.927 10.991 -0.3132 -0.8251 2.1993 29043TIP3 H248639 4.551 8.864 10.984 -1.2271 1.2102 -0.6862 29044TIP3 OH248640 3.088 2.810 1.031 0.2834 0.1539 0.0407 29044TIP3 H148641 3.157 2.789 0.969 -0.4197 0.3407 -0.8176 29044TIP3 H248642 3.086 2.906 1.033 -0.1096 0.1508 -0.1211 29045TIP3 OH248643 2.497 0.442 8.140 -0.0783 -0.0511 -0.1232 29045TIP3 H148644 2.510 0.404 8.227 -1.4006 1.2610 0.6891 29045TIP3 H248645 2.487 0.536 8.157 -2.0073 0.0332 -1.5096 29046TIP3 OH248646 3.278 7.233 10.262 -0.4097 -0.0880 0.1724 29046TIP3 H148647 3.291 7.328 10.260 0.9237 -0.2471 0.4075 29046TIP3 H248648 3.360 7.199 10.298 -2.1476 -1.0836 3.5889 29047TIP3 OH248649 0.100 6.716 1.787 -0.1116 -0.2715 0.0083 29047TIP3 H148650 0.015 6.754 1.764 -1.1307 -1.2724 1.8840 29047TIP3 H248651 0.119 6.752 1.874 -2.5018 -5.7359 3.2843 29048TIP3 OH248652 8.454 9.656 0.556 0.1899 -0.4495 0.5151 29048TIP3 H148653 8.412 9.680 0.638 1.4596 -0.1020 1.0883 29048TIP3 H248654 8.449 9.561 0.552 0.4001 -0.4920 1.1639 29049TIP3 OH248655 12.049 5.277 2.183 0.0504 -0.3867 -0.7671 29049TIP3 H148656 11.968 5.244 2.145 -0.0950 0.5534 -1.3058 29049TIP3 H248657 12.021 5.346 2.244 0.3676 -0.9848 0.0751 29050TIP3 OH248658 8.120 10.914 8.574 0.3299 0.3483 -0.4110 29050TIP3 H148659 8.099 10.997 8.532 1.3944 0.6709 -0.3229 29050TIP3 H248660 8.193 10.933 8.633 -0.6979 -0.2377 1.1251 29051TIP3 OH248661 0.228 4.874 1.604 -0.1764 -0.6189 -0.1617 29051TIP3 H148662 0.287 4.814 1.558 -0.0603 0.7965 -1.9909 29051TIP3 H248663 0.286 4.936 1.647 -0.2988 0.0971 -1.0083 29052TIP3 OH248664 0.647 5.028 0.952 -0.4235 -0.1753 -0.4764 29052TIP3 H148665 0.590 5.040 0.876 -0.0813 1.2503 -0.5359 29052TIP3 H248666 0.684 5.114 0.968 -0.0746 -0.5707 0.9954 29053TIP3 OH248667 7.323 11.063 10.410 0.2191 -0.2164 -0.6885 29053TIP3 H148668 7.270 11.129 10.364 -0.8997 -0.2750 0.4512 29053TIP3 H248669 7.260 11.018 10.466 1.0980 -1.8188 -0.9591 29054TIP3 OH248670 9.335 4.130 2.174 0.0299 -0.5969 -0.3600 29054TIP3 H148671 9.266 4.190 2.146 -0.7057 -0.8848 0.7532 29054TIP3 H248672 9.382 4.177 2.242 1.2060 -0.2607 -1.3586 29055TIP3 OH248673 7.619 4.152 8.997 0.5759 -0.0481 -0.6709 29055TIP3 H148674 7.536 4.112 9.024 2.2018 -4.0049 -0.8750 29055TIP3 H248675 7.659 4.180 9.080 -0.2417 0.3736 -0.4067 29056TIP3 OH248676 7.311 11.442 1.720 -0.0258 0.0442 -0.7569 29056TIP3 H148677 7.317 11.462 1.814 -3.3354 -0.9371 -0.2147 29056TIP3 H248678 7.253 11.510 1.686 -1.7097 -1.5762 -1.2929 29057TIP3 OH248679 0.923 1.810 1.927 -0.0016 -0.3553 -0.3437 29057TIP3 H148680 0.951 1.783 1.840 -2.1157 -0.0655 -1.1723 29057TIP3 H248681 0.865 1.885 1.911 1.0119 0.8937 1.4682 29058TIP3 OH248682 4.651 9.537 8.501 0.3387 0.1657 0.0792 29058TIP3 H148683 4.710 9.585 8.443 0.4988 -0.8917 -0.6614 29058TIP3 H248684 4.567 9.583 8.493 0.6598 0.7422 -0.0637 29059TIP3 OH248685 11.712 3.622 10.317 0.1252 0.5875 0.5867 29059TIP3 H148686 11.708 3.709 10.277 0.9798 -0.3669 -1.7354 29059TIP3 H248687 11.658 3.630 10.396 -0.6280 2.9355 -0.0711 29060TIP3 OH248688 2.337 5.534 2.634 -0.1079 0.1245 0.4338 29060TIP3 H148689 2.376 5.542 2.721 2.6826 -0.2940 -0.6898 29060TIP3 H248690 2.259 5.480 2.648 -1.0152 1.8961 2.9632 29061TIP3 OH248691 4.386 0.831 4.578 -0.2225 -0.2490 -0.4717 29061TIP3 H148692 4.449 0.794 4.516 0.4106 -1.0816 0.6485 29061TIP3 H248693 4.420 0.918 4.598 1.7559 -1.4198 1.6765 29062TIP3 OH248694 6.017 3.665 2.568 0.2049 0.5346 -0.0149 29062TIP3 H148695 6.020 3.626 2.480 1.0781 -0.8739 0.6072 29062TIP3 H248696 5.948 3.731 2.562 -0.2398 -0.0151 -1.5729 29063TIP3 OH248697 11.820 4.616 2.508 -0.0849 -0.2455 0.2073 29063TIP3 H148698 11.764 4.562 2.564 -1.2341 -0.7669 -1.3625 29063TIP3 H248699 11.908 4.582 2.522 -0.6973 -2.1757 -0.2573 29064TIP3 OH248700 5.655 8.802 0.509 0.1681 -0.0159 -0.3190 29064TIP3 H148701 5.577 8.752 0.533 0.0212 0.2423 -0.2677 29064TIP3 H248702 5.661 8.794 0.414 1.6111 -2.3552 -0.1283 29065TIP3 OH248703 3.488 7.970 9.581 0.2296 -0.2391 0.0776 29065TIP3 H148704 3.539 8.018 9.646 -1.7390 -0.4738 1.9340 29065TIP3 H248705 3.500 7.878 9.605 -0.5735 -0.3217 0.2079 29066TIP3 OH248706 1.262 9.544 8.145 -0.3982 -0.0144 0.0129 29066TIP3 H148707 1.242 9.558 8.237 1.4485 -0.7387 0.5820 29066TIP3 H248708 1.229 9.456 8.126 -0.0595 -0.1930 0.2335 29067TIP3 OH248709 11.858 6.134 1.239 0.4949 0.1338 -0.5721 29067TIP3 H148710 11.926 6.165 1.178 1.2176 -0.4334 -0.0771 29067TIP3 H248711 11.877 6.040 1.250 -0.3477 -0.0201 -0.3917 29068TIP3 OH248712 6.571 6.242 1.213 0.4970 0.0122 0.0272 29068TIP3 H148713 6.556 6.283 1.127 -0.7543 1.1263 0.7419 29068TIP3 H248714 6.544 6.309 1.276 -0.8251 -1.6101 1.2707 29069TIP3 OH248715 6.681 7.506 10.248 -0.0043 -0.2682 0.3584 29069TIP3 H148716 6.663 7.433 10.189 -0.4545 -0.1051 0.2859 29069TIP3 H248717 6.655 7.584 10.199 -1.7287 -0.2178 1.2577 29070TIP3 OH248718 7.026 1.351 2.384 -0.2239 -0.3285 0.3301 29070TIP3 H148719 7.108 1.368 2.431 0.3198 1.1959 -1.0816 29070TIP3 H248720 6.958 1.369 2.449 0.5125 -0.4797 1.1807 29071TIP3 OH248721 1.757 1.750 8.566 0.3088 -0.1632 0.1334 29071TIP3 H148722 1.715 1.703 8.639 -0.9493 -0.3323 -0.6842 29071TIP3 H248723 1.685 1.792 8.519 1.3710 2.6823 0.8275 29072TIP3 OH248724 8.331 2.697 9.020 0.1776 -0.3092 -0.6427 29072TIP3 H148725 8.317 2.674 9.112 -2.2151 0.0457 -0.8332 29072TIP3 H248726 8.243 2.695 8.982 0.9718 0.6571 -2.6603 29073TIP3 OH248727 11.482 4.442 1.501 0.2459 0.2271 -0.9124 29073TIP3 H148728 11.497 4.484 1.416 -0.5814 -0.9162 -1.6644 29073TIP3 H248729 11.403 4.389 1.487 -0.0124 0.1739 0.6424 29074TIP3 OH248730 9.175 9.243 8.279 0.1149 0.7191 0.6337 29074TIP3 H148731 9.087 9.270 8.253 0.6526 0.7763 -1.3336 29074TIP3 H248732 9.164 9.155 8.314 -0.5935 0.1525 -0.8981 29075TIP3 OH248733 3.922 2.318 3.242 0.1449 0.4127 0.2665 29075TIP3 H148734 3.842 2.358 3.276 1.3376 0.3386 3.5005 29075TIP3 H248735 3.892 2.242 3.193 -1.9292 2.6501 -2.2239 29076TIP3 OH248736 9.480 7.852 9.430 -0.3534 -0.4090 -0.0432 29076TIP3 H148737 9.561 7.809 9.457 -0.5561 -0.6859 0.1387 29076TIP3 H248738 9.456 7.906 9.506 0.9138 1.5714 -0.9568 29077TIP3 OH248739 9.284 5.223 7.736 0.5543 -0.2914 0.5757 29077TIP3 H148740 9.311 5.313 7.720 1.7601 -0.2920 2.3945 29077TIP3 H248741 9.322 5.173 7.664 -1.4352 0.7884 -1.3590 29078TIP3 OH248742 6.467 4.493 8.669 -0.3085 -0.0998 0.1183 29078TIP3 H148743 6.548 4.488 8.619 -0.9407 -0.2683 -0.9177 29078TIP3 H248744 6.405 4.441 8.620 -0.8441 -0.6469 1.3275 29079TIP3 OH248745 0.012 4.691 7.560 0.0230 -0.1027 -0.0028 29079TIP3 H148746 12.096 4.653 7.585 0.8303 -1.8796 0.1626 29079TIP3 H248747 0.069 4.674 7.635 0.3537 1.8108 0.2314 29080TIP3 OH248748 0.830 0.580 9.845 -0.7856 0.3517 0.3233 29080TIP3 H148749 0.834 0.671 9.873 0.1728 0.6088 -0.5815 29080TIP3 H248750 0.749 0.574 9.794 -0.5337 0.8757 -0.1580 29081TIP3 OH248751 5.128 9.932 10.196 -0.3586 -0.2100 -0.2100 29081TIP3 H148752 5.050 9.986 10.212 -0.1566 -0.1541 0.5945 29081TIP3 H248753 5.164 9.915 10.283 -0.7422 -2.1271 -0.3921 29082TIP3 OH248754 10.962 11.153 2.226 0.4161 -0.2992 0.7101 29082TIP3 H148755 10.888 11.154 2.287 0.2734 -1.2874 0.5701 29082TIP3 H248756 10.956 11.068 2.183 0.2006 0.5483 -1.0649 29083TIP3 OH248757 7.065 10.642 8.523 -0.3518 -0.1557 0.1205 29083TIP3 H148758 7.060 10.555 8.561 0.8247 0.0365 0.7751 29083TIP3 H248759 7.149 10.643 8.476 -0.1720 0.7266 0.4297 29084TIP3 OH248760 1.548 8.730 1.944 0.0288 0.1976 -0.1634 29084TIP3 H148761 1.547 8.774 1.859 -0.5445 0.9104 0.1935 29084TIP3 H248762 1.633 8.753 1.982 -0.0542 0.5784 -0.2000 29085TIP3 OH248763 2.071 3.227 0.810 0.5174 0.8432 -0.6534 29085TIP3 H148764 2.013 3.161 0.849 2.2509 -1.5275 -1.7739 29085TIP3 H248765 2.013 3.284 0.760 -0.9363 -1.2507 -1.4974 29086TIP3 OH248766 6.393 1.625 10.127 -0.2340 -0.4183 0.2455 29086TIP3 H148767 6.354 1.640 10.041 -2.0005 0.3069 1.1242 29086TIP3 H248768 6.473 1.679 10.127 -1.6259 1.7821 -0.0039 29087TIP3 OH248769 1.675 9.412 0.481 -0.0932 0.1537 -0.0486 29087TIP3 H148770 1.648 9.398 0.390 -3.9256 -3.0933 1.2723 29087TIP3 H248771 1.660 9.505 0.495 -1.4199 0.3665 -2.2370 29088TIP3 OH248772 3.447 1.651 2.593 -0.1181 -0.0560 0.0454 29088TIP3 H148773 3.448 1.560 2.621 1.1639 0.2227 1.0304 29088TIP3 H248774 3.408 1.698 2.667 -1.0454 0.1826 -0.5734 29089TIP3 OH248775 11.989 3.047 3.242 0.2538 -1.0658 -0.2384 29089TIP3 H148776 12.016 3.027 3.331 0.6165 1.4401 0.3040 29089TIP3 H248777 12.058 3.009 3.187 0.6500 -1.6176 0.6273 29090TIP3 OH248778 6.626 11.063 1.432 0.8463 -0.1648 -0.3472 29090TIP3 H148779 6.637 10.969 1.443 -0.6203 -0.1813 1.5924 29090TIP3 H248780 6.715 11.098 1.434 1.3141 -1.3073 1.5056 29091TIP3 OH248781 3.412 1.000 0.556 -0.1114 -0.1723 -0.6949 29091TIP3 H148782 3.329 1.035 0.588 -1.4015 -1.6251 -2.2704 29091TIP3 H248783 3.445 0.947 0.629 -1.1348 -0.4536 -0.4212 29092TIP3 OH248784 5.355 1.088 0.668 0.5283 0.3317 0.3038 29092TIP3 H148785 5.386 1.008 0.626 1.3984 1.0986 -0.5544 29092TIP3 H248786 5.390 1.159 0.615 -0.6822 1.2924 0.7226 29093TIP3 OH248787 11.256 0.491 10.262 -0.5766 0.2179 0.3571 29093TIP3 H148788 11.339 0.503 10.217 -1.8731 -1.4839 -2.8106 29093TIP3 H248789 11.279 0.480 10.354 2.5737 0.5456 -0.3055 29094TIP3 OH248790 2.933 2.487 1.704 0.2547 0.3996 -0.0108 29094TIP3 H148791 2.875 2.550 1.661 -0.5637 -0.2541 0.0911 29094TIP3 H248792 2.943 2.417 1.639 -0.9892 -0.5963 0.8132 29095TIP3 OH248793 11.510 4.580 1.260 -0.3917 -1.0150 -0.3967 29095TIP3 H148794 11.432 4.602 1.312 0.3617 -1.2523 0.8682 29095TIP3 H248795 11.539 4.664 1.225 -0.4451 -0.7301 0.2298 29096TIP3 OH248796 7.124 6.551 1.065 0.6426 0.3964 -0.0977 29096TIP3 H148797 7.184 6.548 0.990 0.2937 2.4566 -0.5180 29096TIP3 H248798 7.177 6.521 1.139 1.1732 -1.0831 -1.0408 29097TIP3 OH248799 2.171 2.768 1.671 -0.2046 0.1534 -0.3060 29097TIP3 H148800 2.246 2.813 1.631 1.7651 -0.6892 2.2090 29097TIP3 H248801 2.119 2.838 1.711 0.0602 0.5960 -0.7265 29098TIP3 OH248802 1.753 11.171 10.434 -0.5101 -0.2436 0.1233 29098TIP3 H148803 1.831 11.156 10.380 -0.1108 1.2631 0.2169 29098TIP3 H248804 1.782 11.156 10.524 -0.6368 -0.7750 0.0787 29099TIP3 OH248805 4.813 2.679 3.871 0.3610 -0.5431 -0.6069 29099TIP3 H148806 4.771 2.714 3.950 -1.2747 -1.9382 -0.8142 29099TIP3 H248807 4.869 2.608 3.903 0.5817 -0.3653 -0.5951 29100TIP3 OH248808 8.631 5.493 10.880 -0.0876 0.0241 -0.1083 29100TIP3 H148809 8.616 5.585 10.859 1.0892 0.1588 -0.4440 29100TIP3 H248810 8.577 5.477 10.958 -0.4330 0.9444 -0.1451 29101TIP3 OH248811 1.785 1.450 8.395 0.5168 0.3551 0.8540 29101TIP3 H148812 1.694 1.478 8.399 0.8739 1.8422 -0.3489 29101TIP3 H248813 1.833 1.516 8.444 1.3357 1.7933 -1.6946 29102TIP3 OH248814 0.184 4.919 9.260 -0.0046 0.2561 -0.1090 29102TIP3 H148815 0.209 4.882 9.175 -0.1252 0.4721 -0.2365 29102TIP3 H248816 0.256 4.894 9.319 -0.3396 -0.6541 -0.0687 29103TIP3 OH248817 11.235 6.890 7.242 0.3006 0.5717 -0.3043 29103TIP3 H148818 11.196 6.952 7.180 1.0219 -0.0321 -1.3949 29103TIP3 H248819 11.271 6.945 7.311 1.5727 1.4491 -1.6092 29104TIP3 OH248820 7.803 2.212 7.711 0.0155 0.8407 0.1069 29104TIP3 H148821 7.870 2.267 7.671 -1.5813 1.2558 -2.1617 29104TIP3 H248822 7.778 2.259 7.791 1.8822 1.0246 0.6211 29105TIP3 OH248823 2.905 0.503 1.992 -0.9139 -0.5861 0.2770 29105TIP3 H148824 2.847 0.498 2.068 -0.7488 0.4420 0.4735 29105TIP3 H248825 2.922 0.596 1.980 0.2072 -0.8299 -0.1552 29106TIP3 OH248826 2.920 11.814 1.917 0.6854 0.4282 0.8825 29106TIP3 H148827 2.927 11.835 2.010 2.2059 2.0345 0.4544 29106TIP3 H248828 2.934 11.719 1.914 -0.2474 0.1985 2.3391 29107TIP3 OH248829 10.887 6.859 0.706 -0.4010 0.2544 -0.4596 29107TIP3 H148830 10.815 6.858 0.769 0.7107 -0.9556 0.8738 29107TIP3 H248831 10.894 6.950 0.679 -3.4696 0.1619 -1.9463 29108TIP3 OH248832 8.618 8.898 0.438 -0.3854 1.0189 -0.8654 29108TIP3 H148833 8.617 8.845 0.518 -0.8998 -0.9568 -2.1258 29108TIP3 H248834 8.610 8.988 0.470 1.7883 0.5101 1.4265 29109TIP3 OH248835 10.174 5.780 10.801 -0.2131 0.4047 0.2935 29109TIP3 H148836 10.202 5.718 10.869 -1.0100 -0.7224 -0.3560 29109TIP3 H248837 10.086 5.808 10.828 0.1748 1.3200 0.6195 29110TIP3 OH248838 6.315 4.643 0.502 -0.0932 -0.3713 -0.0129 29110TIP3 H148839 6.395 4.671 0.458 0.4467 0.0240 1.1571 29110TIP3 H248840 6.272 4.725 0.527 -0.6842 -0.5851 -0.3068 29111TIP3 OH248841 6.803 11.868 9.652 -0.1146 -0.3864 -0.4601 29111TIP3 H148842 6.823 11.774 9.658 0.2550 -0.2383 1.7031 29111TIP3 H248843 6.883 11.911 9.681 -0.1397 0.6424 -1.8321 29112TIP3 OH248844 3.120 5.650 2.168 -0.3425 -0.0432 0.2172 29112TIP3 H148845 3.097 5.654 2.261 0.7476 -0.8838 0.5343 29112TIP3 H248846 3.117 5.557 2.145 0.3052 0.0610 -0.3452 29113TIP3 OH248847 2.526 4.171 0.584 0.1077 0.1069 0.0008 29113TIP3 H148848 2.609 4.198 0.545 0.8025 0.1185 1.3973 29113TIP3 H248849 2.524 4.214 0.669 -1.9383 1.0985 -0.4864 29114TIP3 OH248850 3.687 10.898 8.555 -0.1251 0.3832 -0.1158 29114TIP3 H148851 3.644 10.829 8.504 0.9981 -0.7578 0.4021 29114TIP3 H248852 3.620 10.965 8.566 -1.7486 -1.2261 0.5150 29115TIP3 OH248853 0.260 5.242 0.144 -0.4879 -0.4728 -0.1567 29115TIP3 H148854 0.337 5.199 0.107 0.2320 -0.5663 1.3683 29115TIP3 H248855 0.258 5.328 0.101 -0.4036 -1.0152 -1.2800 29116TIP3 OH248856 3.367 8.887 8.072 0.5068 0.0164 -0.3800 29116TIP3 H148857 3.451 8.874 8.117 0.8187 1.3376 -0.5243 29116TIP3 H248858 3.382 8.964 8.016 -0.5466 -0.2568 -1.0579 29117TIP3 OH248859 6.402 4.304 2.413 -0.9441 -0.3723 0.0587 29117TIP3 H148860 6.479 4.316 2.469 -0.3212 2.2734 -1.1854 29117TIP3 H248861 6.439 4.284 2.327 -1.7471 -1.0886 -0.1242 29118TIP3 OH248862 6.185 9.376 10.102 -0.2362 -0.0828 -0.3296 29118TIP3 H148863 6.120 9.325 10.054 -0.7498 1.6471 -1.5854 29118TIP3 H248864 6.234 9.422 10.034 1.2729 -0.1285 0.6773 29119TIP3 OH248865 2.423 0.016 0.731 -0.2671 -0.0557 0.2816 29119TIP3 H148866 2.506 0.027 0.684 1.0586 2.0658 2.8614 29119TIP3 H248867 2.428 12.097 0.769 0.1969 -0.4232 -0.5859 29120TIP3 OH248868 5.400 2.611 8.462 -0.5597 -0.6053 -0.0222 29120TIP3 H148869 5.371 2.620 8.552 -1.4984 -3.1891 0.0287 29120TIP3 H248870 5.481 2.662 8.457 -0.7243 -0.0399 2.1383 29121TIP3 OH248871 10.200 7.769 0.743 -0.0948 -0.8341 -0.1793 29121TIP3 H148872 10.114 7.744 0.708 -0.2072 -2.3232 1.0844 29121TIP3 H248873 10.181 7.835 0.810 0.0506 1.3017 -2.1117 29122TIP3 OH248874 6.526 1.077 2.782 -0.1301 -0.2058 -0.4440 29122TIP3 H148875 6.501 1.011 2.718 -0.3659 -0.6889 0.1385 29122TIP3 H248876 6.588 1.032 2.840 -2.0605 -0.6742 1.3831 29123TIP3 OH248877 11.008 6.371 0.912 0.0763 0.3525 -0.4720 29123TIP3 H148878 10.955 6.346 0.836 -0.5039 2.2378 -0.7487 29123TIP3 H248879 10.999 6.466 0.916 3.4442 0.7779 -0.4985 29124TIP3 OH248880 6.948 6.520 7.534 0.5815 -0.4073 0.3424 29124TIP3 H148881 6.935 6.479 7.449 0.9361 2.6071 -1.3108 29124TIP3 H248882 7.033 6.563 7.526 0.4018 0.3375 2.0747 29125TIP3 OH248883 11.091 7.250 7.341 0.1249 -0.1471 -0.0554 29125TIP3 H148884 11.068 7.184 7.274 -0.1762 -0.0132 -0.0834 29125TIP3 H248885 11.130 7.199 7.412 1.7901 -0.1641 -0.9139 29126TIP3 OH248886 2.382 5.787 1.128 -0.3295 0.4629 -0.0516 29126TIP3 H148887 2.391 5.881 1.113 0.6143 0.4155 0.2096 29126TIP3 H248888 2.469 5.751 1.113 -0.6452 -0.3553 0.0149 29127TIP3 OH248889 1.950 1.842 3.595 -0.0171 -0.1895 0.6074 29127TIP3 H148890 1.925 1.780 3.663 2.5526 -0.9118 0.9923 29127TIP3 H248891 2.033 1.879 3.625 -0.5850 2.1686 -0.4665 29128TIP3 OH248892 2.863 9.232 0.123 -0.1459 -0.0074 0.0351 29128TIP3 H148893 2.804 9.198 0.055 -0.9814 1.6387 -0.0934 29128TIP3 H248894 2.833 9.321 0.139 -0.9144 -0.7332 3.6164 29129TIP3 OH248895 9.111 1.759 1.880 -0.4312 0.5711 0.6630 29129TIP3 H148896 9.064 1.677 1.861 0.7389 0.3876 -1.8188 29129TIP3 H248897 9.189 1.731 1.929 0.2129 0.1037 -0.5923 29130TIP3 OH248898 1.105 0.982 3.970 0.5269 0.4068 -0.0319 29130TIP3 H148899 1.079 0.910 4.027 -2.5682 1.0333 -0.4648 29130TIP3 H248900 1.128 0.940 3.887 1.4555 -0.2310 0.5338 29131TIP3 OH248901 4.123 12.135 8.658 0.4659 -0.5998 0.0537 29131TIP3 H148902 4.098 0.039 8.599 -1.9818 -1.6584 -0.3432 29131TIP3 H248903 4.167 12.072 8.601 0.3307 -0.5262 -0.1349 29132TIP3 OH248904 3.619 4.090 2.493 -0.5142 0.3814 0.1866 29132TIP3 H148905 3.656 4.151 2.429 -0.5554 -0.0358 -0.2383 29132TIP3 H248906 3.688 4.026 2.508 -1.0152 -0.3481 -0.5418 29133TIP3 OH248907 10.552 1.685 7.480 0.4030 0.2541 -0.1664 29133TIP3 H148908 10.522 1.611 7.428 0.0535 0.5072 -0.3286 29133TIP3 H248909 10.618 1.728 7.426 -0.5458 0.9981 -0.7623 29134TIP3 OH248910 8.015 1.602 1.809 0.6857 0.1169 0.3636 29134TIP3 H148911 7.927 1.637 1.798 0.8133 0.6772 1.0203 29134TIP3 H248912 8.051 1.653 1.882 1.3868 -0.4192 0.3941 29135TIP3 OH248913 10.985 4.110 0.342 0.3963 0.2627 -0.8770 29135TIP3 H148914 11.026 4.191 0.313 2.5613 -0.0252 1.1117 29135TIP3 H248915 11.039 4.080 0.415 -2.0026 -1.4769 0.3355 29136TIP3 OH248916 7.935 8.835 0.690 0.5421 -0.4565 -0.1844 29136TIP3 H148917 7.898 8.919 0.716 0.6048 -0.6889 0.6950 29136TIP3 H248918 7.971 8.850 0.603 -0.9698 -0.0287 -0.7767 29137TIP3 OH248919 10.638 5.849 7.737 -0.5118 -0.0295 -0.0831 29137TIP3 H148920 10.613 5.820 7.825 -0.5779 0.7002 0.1445 29137TIP3 H248921 10.592 5.789 7.679 0.4089 -1.2441 0.3725 29138TIP3 OH248922 7.343 10.912 4.252 0.4200 -0.0863 -0.3530 29138TIP3 H148923 7.422 10.889 4.203 0.5189 0.4106 -0.4384 29138TIP3 H248924 7.325 11.003 4.226 -1.1481 -0.7223 -1.6426 29139TIP3 OH248925 3.668 7.388 2.592 -0.2172 -0.1187 0.6288 29139TIP3 H148926 3.638 7.312 2.542 0.0442 -1.4343 2.3757 29139TIP3 H248927 3.763 7.382 2.591 -0.1619 0.6818 0.0843 29140TIP3 OH248928 3.272 9.329 7.851 0.1812 0.0007 -0.3837 29140TIP3 H148929 3.270 9.401 7.788 0.4469 -0.4591 -0.9348 29140TIP3 H248930 3.305 9.368 7.931 1.6569 0.2239 -1.0583 29141TIP3 OH248931 7.725 8.470 9.916 -0.0420 0.2042 0.5708 29141TIP3 H148932 7.788 8.487 9.845 0.2686 0.0962 0.8168 29141TIP3 H248933 7.744 8.379 9.943 -1.5773 -0.5148 -0.6345 29142TIP3 OH248934 4.948 3.295 9.937 -0.2223 -0.3009 0.0475 29142TIP3 H148935 5.003 3.373 9.949 0.3091 -0.7416 0.5031 29142TIP3 H248936 4.874 3.326 9.884 -1.0856 0.9995 1.9009 29143TIP3 OH248937 4.178 9.207 7.648 -0.2978 -0.1528 -0.1665 29143TIP3 H148938 4.257 9.185 7.697 -0.6927 -1.0825 0.0645 29143TIP3 H248939 4.176 9.143 7.577 -0.7967 -0.0667 -0.2316 29144TIP3 OH248940 1.192 0.860 7.864 0.0234 0.2742 -0.3394 29144TIP3 H148941 1.216 0.805 7.939 2.9427 1.0394 -0.5772 29144TIP3 H248942 1.244 0.825 7.792 -0.0194 1.7522 -1.1248 29145TIP3 OH248943 6.869 8.756 9.077 -0.3408 0.1055 0.3760 29145TIP3 H148944 6.939 8.804 9.032 -1.2405 -0.3179 -1.6215 29145TIP3 H248945 6.827 8.822 9.132 0.5239 0.7941 0.2404 29146TIP3 OH248946 11.905 10.960 9.330 -0.4201 -0.4646 -0.4881 29146TIP3 H148947 11.852 10.916 9.396 0.6224 -0.9648 0.0423 29146TIP3 H248948 11.992 10.923 9.341 0.7971 2.4337 0.6867 29147TIP3 OH248949 9.002 10.100 9.462 0.2606 -0.4627 0.7356 29147TIP3 H148950 9.017 10.183 9.508 -1.0953 0.0814 0.2636 29147TIP3 H248951 9.068 10.098 9.393 -0.5220 0.9034 -0.0944 29148TIP3 OH248952 7.416 2.731 9.774 0.3891 -0.5850 0.6035 29148TIP3 H148953 7.363 2.805 9.744 1.3459 0.2697 0.9767 29148TIP3 H248954 7.354 2.677 9.824 -0.1094 0.4907 1.1882 29149TIP3 OH248955 3.008 2.530 10.323 -0.8082 0.4142 0.8988 29149TIP3 H148956 3.021 2.590 10.249 0.2026 -1.8405 -0.8607 29149TIP3 H248957 2.952 2.579 10.384 -1.6279 2.4061 -1.2969 29150TIP3 OH248958 7.616 10.967 3.216 0.4768 -0.3195 0.5916 29150TIP3 H148959 7.651 10.879 3.203 -1.9690 -1.5344 1.4877 29150TIP3 H248960 7.602 11.001 3.128 0.4214 -1.3001 0.2099 29151TIP3 OH248961 0.167 2.289 2.829 0.2915 0.6111 -0.0746 29151TIP3 H148962 0.256 2.321 2.814 0.3378 0.8225 0.6013 29151TIP3 H248963 0.151 2.307 2.922 0.8275 -2.5327 0.7428 29152TIP3 OH248964 7.294 0.940 8.464 -0.4565 0.2305 0.5458 29152TIP3 H148965 7.233 0.937 8.538 -0.8096 0.8389 0.2876 29152TIP3 H248966 7.371 0.985 8.498 -1.0515 1.5145 0.2515 29153TIP3 OH248967 5.641 6.312 8.971 0.1889 -1.0851 0.4202 29153TIP3 H148968 5.570 6.359 9.013 -0.5112 -2.3625 0.7285 29153TIP3 H248969 5.709 6.378 8.957 -1.7075 0.5923 -1.5400 29154TIP3 OH248970 3.774 11.719 3.583 0.4547 -0.4674 -0.1852 29154TIP3 H148971 3.791 11.782 3.654 1.4547 -0.4536 -0.4170 29154TIP3 H248972 3.683 11.735 3.558 0.9540 1.5675 -0.8880 29155TIP3 OH248973 3.936 6.641 2.177 -1.1396 -0.2587 -0.1836 29155TIP3 H148974 3.895 6.651 2.091 -1.6798 -0.2514 0.0729 29155TIP3 H248975 3.995 6.717 2.184 0.0881 -1.0645 -1.1855 29156TIP3 OH248976 6.240 0.918 4.435 0.2315 0.2894 -0.4219 29156TIP3 H148977 6.160 0.879 4.469 -1.0066 1.8890 -1.3191 29156TIP3 H248978 6.308 0.853 4.451 -1.1148 -0.8407 0.9746 29157TIP3 OH248979 4.542 8.711 9.789 0.2274 0.0069 -0.0696 29157TIP3 H148980 4.515 8.638 9.733 0.5989 0.6245 -1.0850 29157TIP3 H248981 4.613 8.675 9.843 -1.4580 -1.1586 1.4651 29158TIP3 OH248982 7.065 3.742 2.266 -0.4224 0.0355 -0.1415 29158TIP3 H148983 7.150 3.778 2.241 -0.8231 0.9953 -0.1577 29158TIP3 H248984 7.084 3.688 2.343 0.3419 -0.5013 -0.6925 29159TIP3 OH248985 8.291 0.896 0.329 -0.2410 -0.1126 -0.1952 29159TIP3 H148986 8.285 0.903 0.424 -1.2164 -0.0458 -0.2550 29159TIP3 H248987 8.330 0.978 0.301 0.2030 -0.2006 0.1564 29160TIP3 OH248988 7.029 0.439 0.580 0.1276 0.6485 -0.3988 29160TIP3 H148989 7.080 0.499 0.525 0.3134 0.8236 -0.0350 29160TIP3 H248990 6.972 0.497 0.631 1.5484 0.6410 1.2499 29161TIP3 OH248991 9.531 4.846 2.338 -0.0868 -0.1595 -0.6542 29161TIP3 H148992 9.436 4.843 2.331 -0.2446 1.5706 0.2813 29161TIP3 H248993 9.556 4.928 2.296 0.9341 -0.2327 -0.2305 29162TIP3 OH248994 6.893 2.642 10.331 0.2759 -0.5313 -0.3520 29162TIP3 H148995 6.812 2.666 10.285 1.0409 1.4685 -0.7786 29162TIP3 H248996 6.963 2.680 10.277 1.5748 -2.6564 -0.2763 29163TIP3 OH248997 10.485 5.864 8.974 -0.3846 -0.0292 -0.1639 29163TIP3 H148998 10.460 5.860 8.881 -0.8477 3.0239 -0.2712 29163TIP3 H248999 10.409 5.830 9.021 -0.4805 -0.7927 -0.8306 29164TIP3 OH249000 11.789 11.097 10.117 0.4973 -0.0148 0.2320 29164TIP3 H149001 11.701 11.106 10.081 0.8795 0.7998 -0.5474 29164TIP3 H249002 11.814 11.185 10.142 0.6925 -0.4047 1.4530 29165TIP3 OH249003 11.192 6.750 9.292 0.0325 -0.0248 0.0056 29165TIP3 H149004 11.259 6.771 9.226 -0.7514 -0.4297 -0.9352 29165TIP3 H249005 11.112 6.738 9.242 -0.4442 -0.9914 0.9745 29166TIP3 OH249006 3.531 9.458 1.127 0.5736 -0.4328 0.2290 29166TIP3 H149007 3.507 9.550 1.116 -0.4593 -0.6369 0.6621 29166TIP3 H249008 3.604 9.460 1.188 -0.2628 0.0398 1.2514 29167TIP3 OH249009 3.620 7.414 10.124 0.2948 0.4063 -0.8000 29167TIP3 H149010 3.526 7.431 10.123 -0.2561 -2.0449 0.9122 29167TIP3 H249011 3.660 7.501 10.131 -2.0452 1.4107 2.5070 29168TIP3 OH249012 2.226 8.851 10.336 -0.4555 0.3476 -0.0752 29168TIP3 H149013 2.231 8.756 10.342 2.8044 0.4537 0.9154 29168TIP3 H249014 2.185 8.868 10.251 -0.4608 -1.9280 -0.5850 29169TIP3 OH249015 6.933 8.067 10.463 -0.2603 0.1444 0.1237 29169TIP3 H149016 6.898 8.155 10.476 2.1717 1.0994 0.6199 29169TIP3 H249017 6.984 8.073 10.383 -3.1224 -1.8993 -2.0773 29170TIP3 OH249018 4.567 0.056 9.189 0.3230 0.0850 0.1486 29170TIP3 H149019 4.518 12.159 9.240 1.1456 -0.1800 0.6206 29170TIP3 H249020 4.548 0.139 9.233 -0.4343 0.1234 -0.2315 29171TIP3 OH249021 2.875 8.405 9.139 -0.0096 -0.4997 -0.9564 29171TIP3 H149022 2.888 8.326 9.087 -3.5986 -1.2736 -0.9363 29171TIP3 H249023 2.840 8.469 9.077 -0.9796 -0.2869 -0.2069 29172TIP3 OH249024 4.971 8.862 0.534 -0.9091 -0.0147 0.1664 29172TIP3 H149025 5.006 8.837 0.619 -1.9112 -0.0398 0.5869 29172TIP3 H249026 4.888 8.815 0.527 -0.8455 -0.0111 -0.8261 29173TIP3 OH249027 2.015 10.675 1.961 0.0252 0.0147 0.1543 29173TIP3 H149028 1.934 10.725 1.947 0.3920 1.5191 2.7602 29173TIP3 H249029 2.081 10.742 1.981 2.2743 -1.0593 -2.8189 29174TIP3 OH249030 6.409 0.630 0.097 -0.0939 -0.0730 0.4615 29174TIP3 H149031 6.360 0.601 0.020 -0.9027 1.2772 0.4302 29174TIP3 H249032 6.470 0.558 0.116 0.7360 -0.0903 -1.9456 29175TIP3 OH249033 3.683 0.282 8.918 0.4844 -0.1304 0.3587 29175TIP3 H149034 3.631 0.320 8.988 -1.2757 1.1710 -1.5169 29175TIP3 H249035 3.765 0.332 8.918 1.4585 -1.5472 2.7196 29176TIP3 OH249036 10.665 1.957 1.502 0.1690 0.5830 0.5038 29176TIP3 H149037 10.736 1.906 1.542 0.5393 -0.6613 -1.6130 29176TIP3 H249038 10.587 1.902 1.513 0.4125 -0.1099 -1.0568 29177TIP3 OH249039 6.304 11.095 1.079 0.5285 0.2176 -0.0592 29177TIP3 H149040 6.390 11.074 1.042 0.5426 -1.6700 0.9021 29177TIP3 H249041 6.323 11.136 1.163 0.5130 -0.0547 0.0811 29178TIP3 OH249042 10.163 5.722 10.103 -0.0588 0.0183 0.0882 29178TIP3 H149043 10.186 5.653 10.040 -0.2796 -0.0365 0.0650 29178TIP3 H249044 10.224 5.793 10.085 0.6305 -0.4356 0.5711 29179TIP3 OH249045 2.732 3.785 10.062 0.4956 0.2927 0.2342 29179TIP3 H149046 2.699 3.874 10.045 1.6054 0.3980 -1.5801 29179TIP3 H249047 2.804 3.797 10.123 1.4918 0.8339 -0.9977 29180TIP3 OH249048 0.828 0.966 2.794 0.2714 0.0385 -0.2745 29180TIP3 H149049 0.861 0.970 2.704 1.8710 0.3909 0.2965 29180TIP3 H249050 0.901 0.933 2.846 0.2020 2.0701 1.2599 29181TIP3 OH249051 9.552 11.103 0.027 0.4470 0.3443 0.1646 29181TIP3 H149052 9.606 11.180 0.010 1.3102 -0.4558 -0.8505 29181TIP3 H249053 9.468 11.123 11.052 0.0483 1.3873 1.3415 29182TIP3 OH249054 0.514 0.438 3.834 0.2024 0.2477 -0.4749 29182TIP3 H149055 0.422 0.412 3.846 -0.3066 0.8499 -2.6572 29182TIP3 H249056 0.510 0.534 3.829 1.1369 0.3587 0.5132 29183TIP3 OH249057 5.947 9.347 4.206 0.1616 -0.2984 0.1474 29183TIP3 H149058 5.906 9.411 4.265 -1.0470 -1.9904 1.2540 29183TIP3 H249059 5.909 9.365 4.121 1.5629 1.8807 -0.0948 29184TIP3 OH249060 10.942 6.114 8.261 -0.0401 -0.0614 0.2735 29184TIP3 H149061 10.889 6.038 8.237 -0.9276 0.4512 0.5547 29184TIP3 H249062 11.024 6.102 8.213 0.7243 -2.2886 1.9546 29185TIP3 OH249063 0.402 7.149 1.435 0.5010 -0.2060 1.0315 29185TIP3 H149064 0.315 7.143 1.473 -0.0880 1.0014 -0.0362 29185TIP3 H249065 0.389 7.194 1.351 2.1269 -0.1242 0.7740 29186TIP3 OH249066 1.607 9.601 7.024 -0.3062 0.2656 -0.3284 29186TIP3 H149067 1.555 9.525 6.999 1.8132 -1.2585 -0.4033 29186TIP3 H249068 1.695 9.565 7.041 0.7946 2.7077 -0.4428 29187TIP3 OH249069 11.300 11.618 4.044 -0.1270 -0.6521 0.3111 29187TIP3 H149070 11.366 11.675 4.084 -0.2569 -0.7696 0.6953 29187TIP3 H249071 11.266 11.669 3.970 -2.2009 0.9471 2.2385 29188TIP3 OH249072 1.065 5.470 8.388 -0.3316 0.1586 0.0382 29188TIP3 H149073 1.125 5.527 8.341 0.1344 -2.4349 -2.8070 29188TIP3 H249074 0.988 5.464 8.331 0.4139 -3.4350 -0.8046 29189TIP3 OH249075 0.144 1.347 7.639 0.7820 -1.1355 -0.4399 29189TIP3 H149076 0.196 1.338 7.718 -1.1699 0.3174 1.1266 29189TIP3 H249077 0.080 1.276 7.645 -0.9691 0.4441 0.6946 29190TIP3 OH249078 9.468 2.493 2.852 0.4863 0.4367 -0.4689 29190TIP3 H149079 9.456 2.433 2.926 0.4561 0.4386 -0.4725 29190TIP3 H249080 9.508 2.571 2.890 -2.0374 1.5804 0.0524 29191TIP3 OH249081 8.019 6.460 0.169 0.7859 0.1028 0.0109 29191TIP3 H149082 8.077 6.400 0.215 2.6260 1.6953 -0.1063 29191TIP3 H249083 8.076 6.529 0.136 -0.8896 0.6519 -2.0042 29192TIP3 OH249084 8.798 11.627 8.990 -0.1757 -0.6832 -0.0608 29192TIP3 H149085 8.852 11.549 9.005 0.5844 -0.2030 -0.2327 29192TIP3 H249086 8.825 11.688 9.059 0.3365 -0.0127 -0.8384 29193TIP3 OH249087 6.431 11.057 9.387 0.4856 -0.8469 -0.6495 29193TIP3 H149088 6.378 11.116 9.440 3.2225 0.7179 0.5991 29193TIP3 H249089 6.399 10.970 9.408 -0.9166 -0.0447 0.7547 29194TIP3 OH249090 0.023 3.050 10.393 0.4162 -0.0632 0.5395 29194TIP3 H149091 12.122 3.067 10.328 -0.1255 2.4962 1.6967 29194TIP3 H249092 0.097 3.104 10.364 -0.1895 1.9559 2.5318 29195TIP3 OH249093 5.985 6.062 0.568 -0.2931 -0.4024 -0.1378 29195TIP3 H149094 5.971 6.040 0.475 -0.1783 -0.4623 -0.1409 29195TIP3 H249095 6.066 6.017 0.591 -0.5440 -0.7376 0.1074 29196TIP3 OH249096 5.650 3.479 9.190 0.6941 -0.1189 0.3345 29196TIP3 H149097 5.677 3.393 9.158 2.0636 0.2921 0.3610 29196TIP3 H249098 5.632 3.466 9.283 -0.7356 -0.7258 0.0059 29197TIP3 OH249099 10.365 0.602 9.870 0.3280 1.3020 0.1317 29197TIP3 H149100 10.278 0.604 9.829 0.6929 0.3436 -0.7243 29197TIP3 H249101 10.384 0.509 9.883 -0.0450 1.5457 3.1753 29198TIP3 OH249102 3.730 11.677 8.726 -0.2416 0.1902 -0.2211 29198TIP3 H149103 3.812 11.676 8.677 -0.6401 0.2993 -0.9038 29198TIP3 H249104 3.756 11.658 8.816 0.2346 -2.6331 -0.8649 29199TIP3 OH249105 1.203 3.845 0.528 0.6317 0.1733 -0.4760 29199TIP3 H149106 1.118 3.840 0.571 0.9155 2.3510 0.4453 29199TIP3 H249107 1.200 3.775 0.462 -2.2387 0.7728 -1.1485 29200TIP3 OH249108 10.320 6.174 10.202 0.3741 0.0196 -0.2189 29200TIP3 H149109 10.243 6.170 10.258 0.8422 -0.3018 0.4270 29200TIP3 H249110 10.304 6.108 10.134 0.1739 -0.2037 0.0392 29201TIP3 OH249111 10.959 2.359 0.358 0.5579 0.4179 0.2590 29201TIP3 H149112 10.935 2.426 0.422 -1.3961 0.3195 -0.3109 29201TIP3 H249113 11.001 2.407 0.287 0.8587 0.7788 0.6693 29202TIP3 OH249114 1.126 3.993 7.394 -0.3063 -0.1701 0.0368 29202TIP3 H149115 1.203 3.952 7.435 -0.9504 -1.0250 0.4398 29202TIP3 H249116 1.115 4.076 7.441 -1.9194 -1.7751 2.7847 29203TIP3 OH249117 3.821 10.450 2.312 0.3597 -0.0661 -0.4826 29203TIP3 H149118 3.796 10.373 2.363 0.1131 0.4299 0.1665 29203TIP3 H249119 3.910 10.431 2.282 0.4574 -0.4299 0.0178 29204TIP3 OH249120 6.357 4.355 0.324 1.0959 -0.5547 -0.3959 29204TIP3 H149121 6.358 4.330 0.231 -1.5822 -0.1781 -0.6151 29204TIP3 H249122 6.270 4.392 0.337 0.8176 -2.0334 2.6372 29205TIP3 OH249123 2.007 7.917 1.982 0.1011 0.2506 0.3452 29205TIP3 H149124 1.929 7.900 2.034 0.2168 -0.2103 0.3722 29205TIP3 H249125 2.040 7.831 1.959 0.4026 0.4460 0.0309 29206TIP3 OH249126 1.640 6.979 9.368 0.2645 0.6714 0.0021 29206TIP3 H149127 1.687 6.992 9.450 -0.7176 -0.4402 0.7733 29206TIP3 H249128 1.609 6.889 9.372 -1.6915 1.2692 -0.5691 29207TIP3 OH249129 1.915 2.912 8.125 -0.2817 0.0361 -0.6180 29207TIP3 H149130 1.928 2.984 8.063 -1.6320 -0.0392 -1.0229 29207TIP3 H249131 1.820 2.908 8.138 -0.0450 0.1202 1.5569 29208TIP3 OH249132 2.471 0.897 8.906 0.0873 -0.3530 -0.1862 29208TIP3 H149133 2.377 0.902 8.925 0.6413 2.4057 2.8426 29208TIP3 H249134 2.492 0.981 8.866 1.2637 -0.9758 -0.9245 29209TIP3 OH249135 10.274 5.489 8.626 0.2417 -0.3239 -0.6457 29209TIP3 H149136 10.274 5.528 8.539 1.4066 -1.5238 -1.2174 29209TIP3 H249137 10.329 5.411 8.618 -0.6914 -1.1976 0.8427 29210TIP3 OH249138 10.315 2.574 2.543 -0.2085 0.2534 0.2093 29210TIP3 H149139 10.234 2.561 2.493 -0.1203 1.0937 -0.1757 29210TIP3 H249140 10.364 2.492 2.531 -1.3644 -0.5961 1.1617 29211TIP3 OH249141 1.854 10.058 2.829 -0.2928 0.2357 -0.3948 29211TIP3 H149142 1.867 9.977 2.781 1.6288 -0.2647 0.8560 29211TIP3 H249143 1.941 10.098 2.833 -0.7399 1.1665 1.0454 29212TIP3 OH249144 7.618 3.186 10.393 -0.0436 -0.0622 0.2632 29212TIP3 H149145 7.638 3.267 10.439 -2.5698 2.0727 -2.0751 29212TIP3 H249146 7.533 3.160 10.427 -0.0401 -0.7820 -0.2645 29213TIP3 OH249147 6.425 5.509 1.705 -0.2725 0.3285 0.5017 29213TIP3 H149148 6.393 5.421 1.724 -0.7235 0.4859 0.4834 29213TIP3 H249149 6.520 5.500 1.700 -0.3907 -0.4951 -1.1406 29214TIP3 OH249150 4.448 3.901 10.234 0.2391 0.6075 0.3833 29214TIP3 H149151 4.488 3.973 10.283 0.4160 1.0704 -0.4308 29214TIP3 H249152 4.522 3.842 10.215 0.0034 -0.0823 1.5285 29215TIP3 OH249153 9.098 0.543 0.813 -0.6873 -0.2610 0.3111 29215TIP3 H149154 9.095 0.448 0.817 -3.5207 -0.3906 -1.9191 29215TIP3 H249155 9.118 0.570 0.903 0.1517 -2.9205 1.0130 29216TIP3 OH249156 10.467 11.652 1.073 -0.2534 0.2218 -0.0598 29216TIP3 H149157 10.391 11.621 1.024 0.0443 -0.9633 0.1965 29216TIP3 H249158 10.457 11.612 1.160 0.8489 -0.2578 -0.1354 29217TIP3 OH249159 8.343 3.209 0.151 -0.4363 0.0979 0.3752 29217TIP3 H149160 8.274 3.267 0.120 1.5284 2.1587 -0.4231 29217TIP3 H249161 8.362 3.238 0.240 0.0884 0.2607 0.2179 29218TIP3 OH249162 5.569 5.053 10.689 -0.4834 -0.3551 -0.3571 29218TIP3 H149163 5.509 5.068 10.762 0.7506 -1.6355 0.9805 29218TIP3 H249164 5.529 4.981 10.641 -1.7888 1.1059 -1.5657 29219TIP3 OH249165 4.047 2.275 9.942 0.8839 -0.1306 -0.5356 29219TIP3 H149166 4.040 2.216 10.017 -0.2099 -0.5781 -0.9697 29219TIP3 H249167 3.973 2.335 9.951 1.7373 0.9426 -0.3308 29220TIP3 OH249168 5.806 4.176 0.941 0.0358 0.0828 0.2002 29220TIP3 H149169 5.743 4.157 0.871 0.5312 -2.2644 0.3275 29220TIP3 H249170 5.888 4.195 0.895 -0.4428 2.1758 0.0777 29221TIP3 OH249171 2.059 9.341 10.155 0.1329 -0.1812 0.0893 29221TIP3 H149172 1.982 9.345 10.212 0.3569 -1.4395 0.5017 29221TIP3 H249173 2.116 9.411 10.188 -0.3590 0.0378 0.4966 29222TIP3 OH249174 10.325 9.250 10.606 0.4405 0.4803 -0.3703 29222TIP3 H149175 10.354 9.322 10.662 -0.4736 1.1433 -0.7241 29222TIP3 H249176 10.256 9.206 10.656 1.7139 -0.8664 0.3118 29223TIP3 OH249177 1.949 1.524 3.159 0.5055 0.4281 0.0390 29223TIP3 H149178 2.003 1.510 3.081 1.5938 -1.3933 1.0490 29223TIP3 H249179 1.887 1.592 3.133 2.4329 1.6921 -1.6032 29224TIP3 OH249180 4.389 3.752 9.737 -0.5028 0.4004 0.6961 29224TIP3 H149181 4.475 3.709 9.732 -0.8096 -0.1146 -0.5290 29224TIP3 H249182 4.374 3.764 9.831 1.2184 1.1653 0.9151 29225TIP3 OH249183 11.474 12.076 10.454 -0.0288 -0.1904 -0.2052 29225TIP3 H149184 11.467 12.066 10.360 -1.4195 1.3435 -0.3017 29225TIP3 H249185 11.407 12.018 10.490 -1.6662 1.5243 -0.3482 29226TIP3 OH249186 1.513 1.155 0.691 0.0208 -0.7862 -0.5466 29226TIP3 H149187 1.500 1.210 0.768 -0.7789 -1.3359 -0.2751 29226TIP3 H249188 1.536 1.069 0.727 -2.4480 -1.6342 -0.7996 29227TIP3 OH249189 8.935 3.102 9.252 0.0842 0.4911 0.1625 29227TIP3 H149190 9.030 3.091 9.257 0.0056 -2.1321 -1.8203 29227TIP3 H249191 8.914 3.091 9.160 -2.3353 -1.4179 0.8277 29228TIP3 OH249192 1.161 11.870 3.466 0.0442 -0.0178 0.2194 29228TIP3 H149193 1.249 11.852 3.498 0.2562 -1.8830 -1.2628 29228TIP3 H249194 1.104 11.817 3.522 -0.3379 2.0994 1.9686 29229TIP3 OH249195 2.696 11.357 8.803 0.9803 0.2625 0.6864 29229TIP3 H149196 2.659 11.369 8.716 1.1990 -1.0445 0.3815 29229TIP3 H249197 2.620 11.352 8.861 0.7578 -0.3615 0.3512 29230TIP3 OH249198 2.338 8.430 2.654 -0.2716 0.5776 -0.0164 29230TIP3 H149199 2.363 8.385 2.734 -1.5586 1.2417 0.8038 29230TIP3 H249200 2.283 8.368 2.607 1.8368 -0.4503 -1.2627 29231TIP3 OH249201 4.743 7.133 9.604 -0.7740 0.3481 -0.3808 29231TIP3 H149202 4.834 7.107 9.614 -0.9767 0.0973 0.9413 29231TIP3 H249203 4.700 7.056 9.568 -0.5317 0.3677 -0.7199 29232TIP3 OH249204 9.889 3.952 7.709 -0.0943 -0.2522 -0.0949 29232TIP3 H149205 9.794 3.964 7.715 0.2080 4.1712 -0.6435 29232TIP3 H249206 9.902 3.900 7.630 -2.0678 1.2372 -1.5110 29233TIP3 OH249207 10.389 7.199 0.686 0.3327 0.3897 -0.3053 29233TIP3 H149208 10.467 7.198 0.632 1.1498 2.2133 0.7349 29233TIP3 H249209 10.374 7.291 0.705 -0.9972 -0.0507 1.0189 29234TIP3 OH249210 4.401 9.600 10.213 0.4740 0.4900 0.8276 29234TIP3 H149211 4.477 9.646 10.250 1.5159 -1.1368 0.7805 29234TIP3 H249212 4.397 9.630 10.122 3.2200 -1.8559 -0.2485 29235TIP3 OH249213 2.654 6.128 0.477 -0.1398 0.7734 -0.2620 29235TIP3 H149214 2.696 6.103 0.560 -0.9161 0.9081 0.1786 29235TIP3 H249215 2.696 6.210 0.453 1.5486 -0.2767 -1.0779 29236TIP3 OH249216 9.149 3.575 11.003 -0.2205 -0.3321 -0.5129 29236TIP3 H149217 9.085 3.504 11.010 -0.7982 0.1463 -0.8210 29236TIP3 H249218 9.116 3.630 10.932 -0.7192 1.1757 0.8244 29237TIP3 OH249219 9.762 0.873 7.106 -0.4929 -0.2015 -0.3002 29237TIP3 H149220 9.730 0.951 7.151 -2.3037 -0.6203 -0.8055 29237TIP3 H249221 9.825 0.907 7.042 -1.0508 0.8168 -0.3292 29238TIP3 OH249222 7.719 1.809 10.185 0.0906 0.2157 0.5333 29238TIP3 H149223 7.668 1.886 10.211 -3.1745 -1.3011 -0.8379 29238TIP3 H249224 7.699 1.743 10.252 0.6974 -0.2588 0.2550 29239TIP3 OH249225 11.724 11.373 0.880 -0.0537 -0.0152 0.1607 29239TIP3 H149226 11.672 11.449 0.854 0.0114 -0.9077 -2.9444 29239TIP3 H249227 11.805 11.410 0.915 -0.5067 1.3580 -0.1787 29240TIP3 OH249228 6.719 8.441 8.332 -0.1856 0.2460 -0.4165 29240TIP3 H149229 6.694 8.465 8.242 -0.9759 1.1995 0.0313 29240TIP3 H249230 6.638 8.408 8.371 0.2506 -0.5403 -0.1725 29241TIP3 OH249231 6.779 2.726 10.565 0.3200 -0.3980 0.0130 29241TIP3 H149232 6.833 2.705 10.489 -0.2638 -1.0695 -0.2314 29241TIP3 H249233 6.733 2.806 10.539 2.4249 1.1869 0.8867 29242TIP3 OH249234 5.075 2.206 10.114 0.1462 0.0640 0.1061 29242TIP3 H149235 5.134 2.277 10.090 -1.6399 1.4167 -0.5114 29242TIP3 H249236 5.087 2.195 10.208 -0.0962 1.7671 0.3642 29243TIP3 OH249237 7.336 1.516 8.226 -0.4064 -0.7864 -0.3945 29243TIP3 H149238 7.342 1.428 8.189 -0.6766 -0.7440 -0.5381 29243TIP3 H249239 7.279 1.506 8.302 -2.1735 -0.3491 -1.6174 29244TIP3 OH249240 7.919 8.268 0.179 0.7735 -0.5520 -0.5734 29244TIP3 H149241 7.903 8.302 0.092 1.0582 1.3455 0.0658 29244TIP3 H249242 7.868 8.325 0.237 1.5152 -1.0336 0.5913 29245TIP3 OH249243 8.553 7.089 2.006 -0.7043 -0.0648 -0.5149 29245TIP3 H149244 8.489 7.083 2.078 -1.1065 -0.2096 -0.8791 29245TIP3 H249245 8.554 7.182 1.982 1.2218 0.4552 1.2651 29246TIP3 OH249246 1.405 5.576 9.402 0.2674 -0.1345 0.3095 29246TIP3 H149247 1.412 5.546 9.312 0.1094 0.5401 0.0656 29246TIP3 H249248 1.312 5.573 9.422 0.4222 -1.6101 0.9269 29247TIP3 OH249249 7.823 7.155 7.131 0.2095 0.2367 -0.6125 29247TIP3 H149250 7.732 7.129 7.147 0.9245 -0.9807 2.1233 29247TIP3 H249251 7.863 7.078 7.090 -0.2116 1.2534 -3.1292 29248TIP3 OH249252 11.649 2.218 2.996 0.5272 0.1760 -0.2000 29248TIP3 H149253 11.568 2.269 2.996 0.4800 0.1006 -0.5715 29248TIP3 H249254 11.703 2.259 2.928 0.2080 -0.7162 -1.0211 29249TIP3 OH249255 0.094 0.301 2.425 0.5774 0.2612 0.7502 29249TIP3 H149256 0.033 0.367 2.458 1.1626 1.1323 0.1272 29249TIP3 H249257 0.046 0.256 2.356 -0.0602 -0.4453 1.6176 29250TIP3 OH249258 1.896 5.689 2.160 -0.5019 -0.0098 1.0377 29250TIP3 H149259 1.912 5.661 2.070 0.5194 -0.3044 1.2952 29250TIP3 H249260 1.801 5.690 2.169 -0.5983 -1.2530 0.3520 29251TIP3 OH249261 6.423 10.961 1.836 0.4026 -0.1875 0.5120 29251TIP3 H149262 6.514 10.988 1.846 0.1461 0.2192 1.9241 29251TIP3 H249263 6.424 10.867 1.856 0.6813 -0.4415 -0.6247 29252TIP3 OH249264 8.218 7.289 10.760 -0.1480 0.2901 -0.4235 29252TIP3 H149265 8.212 7.293 10.855 0.7368 -0.9787 -0.2924 29252TIP3 H249266 8.134 7.324 10.729 -0.4892 0.6009 0.8163 29253TIP3 OH249267 2.595 11.449 9.764 0.2338 0.1154 0.6275 29253TIP3 H149268 2.500 11.445 9.778 -0.1273 -0.3436 -1.5540 29253TIP3 H249269 2.622 11.357 9.763 0.1500 0.0609 -1.6975 29254TIP3 OH249270 0.585 9.887 10.605 0.9674 -0.5056 0.1968 29254TIP3 H149271 0.528 9.877 10.529 -0.0858 -0.8389 1.0091 29254TIP3 H249272 0.623 9.974 10.595 -0.3386 0.0744 0.0474 29255TIP3 OH249273 2.524 2.389 0.736 0.2192 0.5687 0.6171 29255TIP3 H149274 2.444 2.405 0.786 0.4575 -0.4365 1.3516 29255TIP3 H249275 2.587 2.453 0.771 0.1441 0.4195 1.0312 29256TIP3 OH249276 8.881 9.804 7.768 -0.7163 -0.0435 -0.1793 29256TIP3 H149277 8.947 9.803 7.837 -1.8997 -0.3526 0.9798 29256TIP3 H249278 8.930 9.829 7.689 0.3446 2.2429 1.0891 29257TIP3 OH249279 2.671 3.508 9.444 -0.3452 0.1264 0.0940 29257TIP3 H149280 2.644 3.428 9.488 -1.0783 -0.0874 -0.6976 29257TIP3 H249281 2.737 3.480 9.381 -1.2813 -0.0417 -0.8521 29258TIP3 OH249282 9.590 7.392 10.953 -0.0709 0.2550 0.3278 29258TIP3 H149283 9.510 7.414 10.905 -1.0474 1.2150 2.2889 29258TIP3 H249284 9.600 7.461 11.018 0.0200 -1.9794 2.8687 29259TIP3 OH249285 9.274 6.336 9.007 0.0624 -0.1901 -0.0565 29259TIP3 H149286 9.311 6.355 8.920 2.1937 0.9815 1.0172 29259TIP3 H249287 9.286 6.242 9.018 -1.2511 -0.5589 -1.4296 29260TIP3 OH249288 9.672 2.384 0.413 -0.7206 -0.2046 -0.1161 29260TIP3 H149289 9.709 2.315 0.359 -0.4357 -0.3051 0.2062 29260TIP3 H249290 9.737 2.400 0.481 -1.1417 -0.1885 0.2929 29261TIP3 OH249291 8.799 5.566 8.714 0.4741 0.0142 0.3289 29261TIP3 H149292 8.731 5.510 8.676 0.4452 0.2151 0.0837 29261TIP3 H249293 8.873 5.558 8.655 1.5019 -2.0080 1.7921 29262TIP3 OH249294 8.735 7.042 9.952 -0.9500 -0.0450 0.3748 29262TIP3 H149295 8.790 6.986 9.897 0.8279 1.3697 0.5923 29262TIP3 H249296 8.707 7.112 9.894 -0.8574 0.2940 0.7294 29263TIP3 OH249297 5.858 11.936 9.929 -0.2750 -0.1523 -0.1792 29263TIP3 H149298 5.790 11.989 9.969 -0.6569 -0.4836 -0.3822 29263TIP3 H249299 5.939 11.966 9.969 -0.4064 1.0508 -0.7947 29264TIP3 OH249300 11.034 0.991 2.632 -0.2242 -0.6041 0.3781 29264TIP3 H149301 10.980 0.973 2.555 1.0886 -1.0287 -0.4798 29264TIP3 H249302 11.058 0.904 2.665 0.0780 -0.4240 0.6430 29265TIP3 OH249303 10.011 0.723 7.240 0.1396 -0.6445 -0.9487 29265TIP3 H149304 10.039 0.807 7.278 -2.7991 -0.0611 0.2382 29265TIP3 H249305 10.076 0.660 7.269 1.5362 0.9524 -0.4895 29266TIP3 OH249306 2.073 4.622 2.663 0.3769 -0.1729 -0.2844 29266TIP3 H149307 2.026 4.630 2.746 -1.8964 -0.2997 -1.4844 29266TIP3 H249308 2.077 4.528 2.647 -1.8530 -0.0926 -1.6749 29267TIP3 OH249309 6.437 9.372 3.693 0.3973 0.6344 -0.5621 29267TIP3 H149310 6.520 9.366 3.741 -0.0699 2.3106 0.5467 29267TIP3 H249311 6.370 9.358 3.759 -0.2286 0.3514 -1.2496 29268TIP3 OH249312 5.214 7.861 3.071 0.3062 -0.3931 -0.3076 29268TIP3 H149313 5.176 7.858 2.984 1.5208 0.1081 -0.8798 29268TIP3 H249314 5.291 7.805 3.066 -0.4611 -1.6379 0.9055 29269TIP3 OH249315 5.253 1.889 8.862 -0.0168 -0.1481 0.3085 29269TIP3 H149316 5.278 1.916 8.950 -1.8106 1.4257 0.4122 29269TIP3 H249317 5.255 1.970 8.811 -3.8282 0.0070 0.1509 29270TIP3 OH249318 11.184 8.202 2.475 -0.6400 0.3931 0.0883 29270TIP3 H149319 11.264 8.220 2.425 -0.1848 2.5577 1.4839 29270TIP3 H249320 11.151 8.120 2.438 1.5609 0.0674 -1.3433 29271TIP3 OH249321 6.020 1.019 1.784 -0.3980 -0.0674 -0.3990 29271TIP3 H149322 6.061 0.947 1.736 3.8595 1.5344 0.4596 29271TIP3 H249323 6.073 1.030 1.862 -1.4060 3.4072 -0.0414 29272TIP3 OH249324 8.761 0.390 10.043 -0.2493 -0.6456 0.3236 29272TIP3 H149325 8.809 0.467 10.072 0.0657 -0.9966 0.7430 29272TIP3 H249326 8.674 0.400 10.082 -0.2089 -0.5113 0.3796 29273TIP3 OH249327 6.363 7.680 8.723 0.1831 -0.7938 -0.3999 29273TIP3 H149328 6.426 7.753 8.721 0.0262 -0.6370 0.1786 29273TIP3 H249329 6.414 7.605 8.751 0.4160 -0.9893 -1.3052 29274TIP3 OH249330 9.300 7.243 9.089 0.4464 0.3054 -0.7086 29274TIP3 H149331 9.324 7.151 9.097 0.1967 0.3742 1.6211 29274TIP3 H249332 9.382 7.287 9.064 0.7542 -0.4489 -1.0529 29275TIP3 OH249333 2.161 3.300 8.385 -0.0684 0.2717 0.5519 29275TIP3 H149334 2.129 3.277 8.298 1.8674 -3.0250 0.5341 29275TIP3 H249335 2.090 3.274 8.444 -0.4925 0.3390 0.0774 29276TIP3 OH249336 1.222 10.379 9.136 0.2065 0.3996 -0.6144 29276TIP3 H149337 1.241 10.429 9.215 -1.8583 0.4496 -0.1005 29276TIP3 H249338 1.265 10.428 9.066 -0.2088 1.8753 0.1327 29277TIP3 OH249339 1.860 4.258 9.199 -0.2714 -0.3194 0.0229 29277TIP3 H149340 1.950 4.237 9.174 0.0281 0.6341 0.2562 29277TIP3 H249341 1.808 4.240 9.121 0.2192 -0.2398 -0.3242 29278TIP3 OH249342 11.715 2.258 11.018 0.7471 0.4308 -0.2526 29278TIP3 H149343 11.670 2.329 10.974 0.4938 -1.1248 -2.6815 29278TIP3 H249344 11.656 2.183 11.010 2.4384 -0.9092 -0.8454 29279TIP3 OH249345 0.933 0.347 1.448 -0.2679 0.0052 0.3178 29279TIP3 H149346 0.857 0.290 1.461 -1.0253 0.5328 -1.5307 29279TIP3 H249347 1.007 0.296 1.479 -1.1727 -1.1959 0.5616 29280TIP3 OH249348 9.761 7.933 2.126 0.1964 -0.0383 0.5605 29280TIP3 H149349 9.692 7.991 2.158 -0.6180 -0.6537 -0.0412 29280TIP3 H249350 9.778 7.874 2.200 0.0091 0.0450 0.6719 29281TIP3 OH249351 6.289 1.730 3.716 -0.1837 -0.2243 0.1778 29281TIP3 H149352 6.292 1.791 3.643 -0.2465 0.7310 0.9455 29281TIP3 H249353 6.349 1.660 3.692 0.3015 0.4071 -0.4966 29282TIP3 OH249354 9.301 7.635 9.484 -0.1446 -0.6615 0.0126 29282TIP3 H149355 9.341 7.550 9.464 2.5202 -0.1150 2.2987 29282TIP3 H249356 9.372 7.698 9.473 -1.5425 1.0242 0.2349 29283TIP3 OH249357 11.341 6.098 0.959 0.0158 -0.0441 -0.1833 29283TIP3 H149358 11.248 6.112 0.978 -0.4100 -0.3894 -1.9331 29283TIP3 H249359 11.373 6.184 0.931 0.2602 0.0938 0.4956 29284TIP3 OH249360 11.362 5.556 1.523 0.4648 -0.5702 -0.2090 29284TIP3 H149361 11.346 5.631 1.466 -1.6675 -0.7667 0.0405 29284TIP3 H249362 11.445 5.519 1.492 1.3034 1.5428 -0.6716 29285TIP3 OH249363 10.631 3.667 7.236 -0.2734 0.3188 0.6421 29285TIP3 H149364 10.543 3.648 7.267 -0.5559 0.6502 0.0605 29285TIP3 H249365 10.675 3.582 7.234 -1.4494 -0.3289 -1.7297 29286TIP3 OH249366 7.878 6.808 0.151 -0.1937 -0.1643 0.1092 29286TIP3 H149367 7.903 6.731 0.202 -0.0731 0.0532 0.3856 29286TIP3 H249368 7.841 6.869 0.216 0.6195 0.4022 0.0587 29287TIP3 OH249369 11.111 0.290 3.118 -0.4330 0.0595 0.4248 29287TIP3 H149370 11.058 0.253 3.188 -1.6565 0.8139 -0.0741 29287TIP3 H249371 11.048 0.322 3.053 0.6487 0.1319 -0.6400 29288TIP3 OH249372 12.139 11.929 0.911 0.2346 -0.0762 0.4216 29288TIP3 H149373 0.007 11.852 0.867 2.4172 0.0231 1.8805 29288TIP3 H249374 12.090 11.893 0.985 -1.0840 -0.1237 -0.4386 29289TIP3 OH249375 5.135 9.935 0.374 -0.2333 0.3874 -0.2790 29289TIP3 H149376 5.221 9.896 0.388 -0.8531 -0.5595 1.0609 29289TIP3 H249377 5.092 9.931 0.460 -1.4640 1.2160 -0.8248 29290TIP3 OH249378 5.622 4.878 9.391 -0.5528 -0.3253 0.3717 29290TIP3 H149379 5.657 4.805 9.342 2.1057 0.5931 0.7574 29290TIP3 H249380 5.639 4.955 9.336 0.5466 0.4662 1.7565 29291TIP3 OH249381 6.277 10.100 3.217 0.1798 -0.1805 -0.2029 29291TIP3 H149382 6.250 10.159 3.288 -0.4425 -1.6288 0.8115 29291TIP3 H249383 6.373 10.103 3.218 0.1572 1.0200 -0.3688 29292TIP3 OH249384 9.775 11.483 8.243 -0.2070 -0.2077 0.0792 29292TIP3 H149385 9.780 11.577 8.259 -1.7156 -0.2090 0.6644 29292TIP3 H249386 9.759 11.445 8.329 -0.8854 -0.8834 -0.3352 29293TIP3 OH249387 8.283 8.812 0.508 0.1554 -0.1402 0.1327 29293TIP3 H149388 8.199 8.856 0.524 0.2326 -0.4536 1.4714 29293TIP3 H249389 8.337 8.879 0.465 -0.8128 0.0181 -0.8808 29294TIP3 OH249390 11.603 0.333 1.161 0.0875 0.0115 0.5660 29294TIP3 H149391 11.655 0.327 1.081 0.2643 -1.2805 0.7489 29294TIP3 H249392 11.528 0.388 1.137 -1.1575 -2.3156 -1.2595 29295TIP3 OH249393 5.649 11.641 9.030 -0.8888 -0.1258 -0.6736 29295TIP3 H149394 5.728 11.594 9.056 0.3472 1.7214 -0.8940 29295TIP3 H249395 5.682 11.717 8.981 -2.7320 1.2589 0.1244 29296TIP3 OH249396 3.552 5.534 3.196 0.6066 0.0547 -0.1604 29296TIP3 H149397 3.561 5.507 3.105 1.3896 1.6395 -0.5948 29296TIP3 H249398 3.515 5.458 3.240 1.3039 -1.1562 -1.5656 29297TIP3 OH249399 4.793 0.582 0.440 0.4361 0.6207 0.6185 29297TIP3 H149400 4.804 0.668 0.480 -1.3828 1.1472 0.0816 29297TIP3 H249401 4.698 0.572 0.431 0.6402 -1.2147 0.1790 29298TIP3 OH249402 9.914 5.944 8.314 0.7955 -0.4369 0.3841 29298TIP3 H149403 9.996 5.908 8.280 -0.0107 -1.3977 -0.6671 29298TIP3 H249404 9.909 5.913 8.404 0.1613 -3.0661 -0.4658 29299TIP3 OH249405 6.515 11.479 9.997 0.2133 -0.4343 -0.0789 29299TIP3 H149406 6.480 11.560 9.958 0.5753 -0.5657 -0.6980 29299TIP3 H249407 6.566 11.509 10.072 0.3125 -0.0877 -0.2806 29300TIP3 OH249408 8.769 4.017 8.466 0.7935 0.1764 -0.4818 29300TIP3 H149409 8.857 4.039 8.436 1.2128 -0.1285 0.4714 29300TIP3 H249410 8.715 4.020 8.387 1.6095 0.5944 -1.0425 29301TIP3 OH249411 9.550 6.952 1.396 0.2764 0.0800 -0.2858 29301TIP3 H149412 9.557 6.864 1.360 -1.0955 1.1086 -3.3581 29301TIP3 H249413 9.459 6.958 1.426 0.2792 0.5354 -0.3645 29302TIP3 OH249414 3.858 8.798 1.546 0.2163 0.3016 0.2249 29302TIP3 H149415 3.803 8.876 1.556 0.5930 0.4455 1.2245 29302TIP3 H249416 3.900 8.809 1.461 -0.4555 0.7278 -0.0584 29303TIP3 OH249417 6.544 3.847 10.764 -0.1599 0.0355 -0.4435 29303TIP3 H149418 6.484 3.919 10.744 -1.3554 -0.8275 -0.0182 29303TIP3 H249419 6.501 3.797 10.833 2.6714 1.4141 2.5469 29304TIP3 OH249420 5.575 2.350 0.860 -0.0417 0.5106 0.0456 29304TIP3 H149421 5.638 2.416 0.832 0.7899 -0.3107 -0.0754 29304TIP3 H249422 5.515 2.340 0.787 -0.1072 1.0430 0.0228 29305TIP3 OH249423 8.128 10.451 0.892 -0.2526 0.1370 -0.2314 29305TIP3 H149424 8.147 10.358 0.880 -0.3883 0.1401 -0.4856 29305TIP3 H249425 8.036 10.460 0.869 -0.3500 0.2632 0.2067 29306TIP3 OH249426 5.388 9.130 0.844 -0.0003 0.2595 -0.2107 29306TIP3 H149427 5.434 9.126 0.760 -0.6741 -1.4581 -0.5429 29306TIP3 H249428 5.446 9.086 0.906 -0.0302 0.4777 -0.0243 29307TIP3 OH249429 2.524 11.877 9.177 0.5212 -0.0647 -0.1505 29307TIP3 H149430 2.496 11.792 9.145 -0.3286 -0.1290 0.7069 29307TIP3 H249431 2.443 11.928 9.184 0.8178 0.3007 0.7916 29308TIP3 OH249432 8.180 7.782 11.002 -0.6110 0.0366 0.6645 29308TIP3 H149433 8.174 7.709 11.064 -1.9710 -0.4540 -0.0031 29308TIP3 H249434 8.152 7.859 11.053 -3.1791 -0.5926 0.3414 29309TIP3 OH249435 8.942 6.710 0.695 -0.4627 -1.0024 -0.0951 29309TIP3 H149436 8.876 6.722 0.627 -0.7347 0.1385 0.3457 29309TIP3 H249437 9.015 6.765 0.667 0.0067 -1.6574 -0.1868 29310TIP3 OH249438 4.260 1.066 2.044 -0.9476 0.3790 -0.0011 29310TIP3 H149439 4.260 0.972 2.066 -0.8723 0.6238 1.1380 29310TIP3 H249440 4.291 1.070 1.954 -2.0695 -0.7776 -0.4793 29311TIP3 OH249441 7.344 5.033 0.264 0.1130 -0.5306 -0.0995 29311TIP3 H149442 7.258 5.024 0.223 -0.0007 2.2002 -0.6685 29311TIP3 H249443 7.407 5.018 0.193 0.0455 -0.5952 -0.1446 29312TIP3 OH249444 2.435 8.493 9.256 -0.1289 -0.0038 -0.2776 29312TIP3 H149445 2.434 8.429 9.328 -2.6101 1.9603 1.6425 29312TIP3 H249446 2.495 8.561 9.287 -2.3412 1.5771 0.7750 29313TIP3 OH249447 9.213 9.849 2.162 0.0212 0.3227 -0.2353 29313TIP3 H149448 9.231 9.942 2.155 -0.0022 0.7293 3.3783 29313TIP3 H249449 9.299 9.808 2.176 -0.2546 0.3106 1.6600 29314TIP3 OH249450 3.067 2.559 8.136 0.0149 0.3918 0.0229 29314TIP3 H149451 3.103 2.631 8.187 -1.7490 1.6612 -0.4349 29314TIP3 H249452 3.090 2.579 8.045 1.5346 -0.8881 0.0831 29315TIP3 OH249453 5.970 4.239 2.130 0.3747 0.7027 0.5704 29315TIP3 H149454 6.020 4.275 2.203 0.9169 0.8585 0.1261 29315TIP3 H249455 5.888 4.209 2.170 0.4815 1.1844 1.1674 29316TIP3 OH249456 7.270 7.178 9.679 -0.3436 0.1824 0.2244 29316TIP3 H149457 7.208 7.192 9.607 0.8049 -2.0546 -1.3045 29316TIP3 H249458 7.243 7.094 9.717 1.0437 -0.2604 0.2713 29317TIP3 OH249459 6.027 9.724 0.615 0.5269 0.6374 -0.5337 29317TIP3 H149460 6.055 9.795 0.673 -0.2501 0.7717 -0.3033 29317TIP3 H249461 6.063 9.645 0.653 1.9187 0.9489 -1.1199 29318TIP3 OH249462 5.935 3.305 1.999 -0.4520 -0.7353 0.8232 29318TIP3 H149463 5.893 3.261 1.926 0.4642 -0.0929 -0.1149 29318TIP3 H249464 5.864 3.348 2.046 -0.9211 -0.1708 -0.3745 29319TIP3 OH249465 7.042 1.152 2.129 0.1651 -0.0886 0.5717 29319TIP3 H149466 7.013 1.242 2.113 2.1602 0.3744 -0.7949 29319TIP3 H249467 7.011 1.103 2.053 0.3388 -0.2340 0.5940 29320TIP3 OH249468 8.025 11.680 2.973 0.6449 -0.1024 0.2584 29320TIP3 H149469 8.092 11.679 3.042 1.7419 -1.5349 -0.7574 29320TIP3 H249470 8.044 11.759 2.922 2.4179 -1.0963 -0.7477 29321TIP3 OH249471 1.703 9.830 0.719 0.4923 -0.0772 -0.1143 29321TIP3 H149472 1.669 9.917 0.699 2.5465 0.8598 0.1969 29321TIP3 H249473 1.675 9.813 0.809 0.0681 0.2583 -0.1816 29322TIP3 OH249474 9.021 8.696 7.099 0.1977 -0.2141 -0.3741 29322TIP3 H149475 9.114 8.675 7.111 0.5824 1.8931 0.6764 29322TIP3 H249476 9.002 8.762 7.165 -1.9730 -0.3060 -0.8346 29323TIP3 OH249477 11.544 8.464 2.686 -0.0720 -0.0385 -0.1747 29323TIP3 H149478 11.473 8.400 2.677 -0.4565 0.4226 -0.4831 29323TIP3 H249479 11.598 8.430 2.757 -0.4995 -0.4930 -0.0614 29324TIP3 OH249480 2.153 1.049 3.583 -0.4599 0.1283 0.4959 29324TIP3 H149481 2.211 1.047 3.507 -0.2852 1.7167 0.5591 29324TIP3 H249482 2.096 0.973 3.571 1.5170 -1.4079 0.3686 29325TIP3 OH249483 4.126 8.740 8.875 0.5551 -0.0696 0.5865 29325TIP3 H149484 4.118 8.662 8.931 -1.3325 0.1007 0.6134 29325TIP3 H249485 4.093 8.812 8.929 -1.3755 0.0868 -0.7090 29326TIP3 OH249486 12.002 6.680 1.020 -0.2354 -0.1682 0.0429 29326TIP3 H149487 12.007 6.624 0.943 -0.5304 1.2342 -1.0487 29326TIP3 H249488 11.964 6.625 1.088 -0.3150 -1.3393 -0.9209 29327TIP3 OH249489 3.512 3.599 1.770 -0.2344 -0.3200 -0.8238 29327TIP3 H149490 3.535 3.506 1.773 1.2953 0.0460 -0.3166 29327TIP3 H249491 3.587 3.643 1.811 -0.2295 1.2649 -2.4640 29328TIP3 OH249492 0.013 9.943 0.052 0.8417 0.2856 0.0183 29328TIP3 H149493 0.062 9.935 11.038 -1.7084 -1.8872 -1.4678 29328TIP3 H249494 0.041 9.868 0.104 0.3798 0.0286 -0.0993 29329TIP3 OH249495 3.699 10.249 7.170 -0.2446 0.1163 -0.0370 29329TIP3 H149496 3.714 10.325 7.113 0.2437 0.3220 0.3555 29329TIP3 H249497 3.611 10.261 7.204 0.1762 1.0295 0.7856 29330TIP3 OH249498 9.304 4.939 0.790 0.1830 0.7430 0.0912 29330TIP3 H149499 9.210 4.926 0.800 0.4132 -0.4213 0.9032 29330TIP3 H249500 9.335 4.966 0.876 0.6428 0.7779 -0.0775 29331TIP3 OH249501 6.645 0.114 9.239 -0.5146 -0.1651 -0.2922 29331TIP3 H149502 6.654 0.122 9.144 0.4241 1.0574 -0.1129 29331TIP3 H249503 6.728 0.147 9.275 -1.2199 0.2957 0.9873 29332TIP3 OH249504 11.605 11.020 2.253 -0.2110 0.3398 0.4870 29332TIP3 H149505 11.551 10.997 2.177 -2.2715 -1.3896 2.3507 29332TIP3 H249506 11.693 11.032 2.217 -1.1756 0.0073 -2.2134 29333TIP3 OH249507 3.133 6.022 1.333 -0.0817 -0.5670 0.4243 29333TIP3 H149508 3.046 6.004 1.368 0.4452 0.4806 2.4515 29333TIP3 H249509 3.171 5.936 1.317 -0.8203 -1.0699 1.3041 29334TIP3 OH249510 3.331 0.888 0.894 -0.1814 -0.2560 -0.4194 29334TIP3 H149511 3.322 0.803 0.938 -1.1447 -0.0868 -0.2666 29334TIP3 H249512 3.255 0.938 0.923 0.9892 1.0924 0.4124 29335TIP3 OH249513 5.275 1.027 2.013 0.2411 -0.7152 -0.2211 29335TIP3 H149514 5.185 0.995 2.002 0.4409 -0.8231 -1.8205 29335TIP3 H249515 5.265 1.120 2.030 -0.1908 -0.7571 -0.2243 29336TIP3 OH249516 0.535 12.110 11.044 0.9837 -0.1968 -0.4185 29336TIP3 H149517 0.608 0.004 11.044 0.0350 0.9826 -1.8891 29336TIP3 H249518 0.459 12.163 0.001 0.5331 -1.3185 0.6952 29337TIP3 OH249519 4.988 1.828 10.614 -0.0197 -0.0350 0.1217 29337TIP3 H149520 5.031 1.824 10.528 0.2227 0.0633 0.2351 29337TIP3 H249521 4.921 1.895 10.605 -0.2697 -0.3182 -0.1125 29338TIP3 OH249522 4.529 10.184 8.635 -0.0789 0.2481 -0.0714 29338TIP3 H149523 4.555 10.212 8.547 0.0722 -0.1364 -0.1508 29338TIP3 H249524 4.550 10.259 8.691 2.0576 -0.3445 0.0187 29339TIP3 OH249525 7.365 1.500 8.976 -0.2903 0.4207 0.1464 29339TIP3 H149526 7.411 1.416 8.970 0.6061 0.9637 -1.1945 29339TIP3 H249527 7.282 1.486 8.930 -0.2515 0.2056 0.1419 29340TIP3 OH249528 8.564 1.581 8.584 -0.5728 0.3014 0.6563 29340TIP3 H149529 8.541 1.540 8.668 -2.1845 0.2376 0.2160 29340TIP3 H249530 8.485 1.630 8.559 -1.3457 -2.2008 -2.3396 29341TIP3 OH249531 1.989 2.290 1.900 -0.1433 -0.3231 0.0514 29341TIP3 H149532 1.941 2.329 1.973 -1.4306 0.0370 -0.9378 29341TIP3 H249533 1.954 2.334 1.823 0.6702 -1.1982 -0.8377 29342TIP3 OH249534 2.922 11.576 10.297 0.0993 -0.1333 0.2396 29342TIP3 H149535 2.938 11.584 10.391 -2.0688 -0.0456 0.6575 29342TIP3 H249536 2.905 11.482 10.284 -3.4654 0.3027 0.7406 29343TIP3 OH249537 1.398 7.838 0.096 -0.1904 -0.8198 -0.5469 29343TIP3 H149538 1.308 7.828 0.126 -0.1485 2.1564 0.9503 29343TIP3 H249539 1.396 7.913 0.036 0.9618 -2.2525 -2.5357 29344TIP3 OH249540 5.542 2.871 2.505 0.5467 -0.1188 -0.3242 29344TIP3 H149541 5.589 2.802 2.458 0.1395 -1.3991 1.0801 29344TIP3 H249542 5.507 2.828 2.582 -2.2080 0.9766 -0.8578 29345TIP3 OH249543 6.835 1.679 3.707 -0.3190 -0.1750 -0.8386 29345TIP3 H149544 6.752 1.663 3.752 -0.5432 1.8852 -0.4266 29345TIP3 H249545 6.812 1.736 3.634 1.0001 2.8755 0.9164 29346TIP3 OH249546 8.293 9.554 9.730 -0.2992 0.2272 -0.0695 29346TIP3 H149547 8.262 9.628 9.678 0.7370 -0.3558 -1.5701 29346TIP3 H249548 8.232 9.482 9.709 -0.4984 0.2759 0.3344 29347TIP3 OH249549 6.862 3.782 10.325 0.8442 -0.6636 -0.5663 29347TIP3 H149550 6.770 3.758 10.315 1.1382 -2.2319 0.2119 29347TIP3 H249551 6.860 3.863 10.376 -0.0880 -1.5552 0.8959 29348TIP3 OH249552 8.523 7.111 3.152 0.1483 -0.4124 -0.6836 29348TIP3 H149553 8.480 7.067 3.079 0.6251 -0.1808 -1.1096 29348TIP3 H249554 8.476 7.081 3.229 -0.1052 -0.9746 -1.0505 29349TIP3 OH249555 7.586 9.548 8.074 0.0989 0.2256 -0.3308 29349TIP3 H149556 7.610 9.473 8.019 0.6120 -0.3917 0.7201 29349TIP3 H249557 7.491 9.553 8.068 0.0906 -0.3091 -0.6624 29350TIP3 OH249558 5.611 8.260 0.506 0.2175 0.0239 -0.8414 29350TIP3 H149559 5.684 8.316 0.480 0.1706 -0.1587 -1.3699 29350TIP3 H249560 5.575 8.303 0.584 0.9552 0.0474 -0.5115 29351TIP3 OH249561 0.841 7.464 8.199 0.0698 -0.2282 -0.2035 29351TIP3 H149562 0.803 7.496 8.281 -0.3291 0.2511 -0.5692 29351TIP3 H249563 0.825 7.370 8.200 -0.8090 -0.0875 -0.1841 29352TIP3 OH249564 1.666 3.567 8.912 -0.7084 -0.0250 0.0282 29352TIP3 H149565 1.577 3.560 8.879 -1.2226 2.2933 0.7554 29352TIP3 H249566 1.656 3.572 9.007 0.0327 1.7743 0.0503 29353TIP3 OH249567 6.569 7.544 2.150 -0.1140 0.5619 -0.7574 29353TIP3 H149568 6.658 7.577 2.160 0.2192 -0.5123 0.1376 29353TIP3 H249569 6.552 7.498 2.233 -0.5728 -1.3235 -1.8412 29354TIP3 OH249570 1.932 11.539 7.958 -0.3727 -0.0821 -0.2250 29354TIP3 H149571 1.918 11.467 8.020 -0.5312 1.0924 1.1579 29354TIP3 H249572 1.848 11.548 7.912 -0.1641 -1.1496 -0.8668 29355TIP3 OH249573 4.016 4.339 10.878 -0.4157 -0.2648 -0.0566 29355TIP3 H149574 4.107 4.338 10.849 -0.4925 0.7136 -0.3819 29355TIP3 H249575 3.966 4.355 10.798 -0.9970 -2.1881 -0.1164 29356TIP3 OH249576 2.161 11.666 10.310 -0.2340 0.1953 0.4260 29356TIP3 H149577 2.113 11.619 10.378 1.9099 0.0441 1.9322 29356TIP3 H249578 2.232 11.606 10.286 0.6848 1.3944 0.0893 29357TIP3 OH249579 1.046 5.167 1.034 -0.5542 -0.5173 -0.5881 29357TIP3 H149580 1.100 5.207 0.966 -0.9774 -2.5000 -2.1692 29357TIP3 H249581 1.102 5.099 1.071 -0.2705 0.6364 1.2372 29358TIP3 OH249582 11.117 8.407 1.821 0.0543 0.1000 0.3521 29358TIP3 H149583 11.163 8.444 1.745 0.9875 0.6590 1.1682 29358TIP3 H249584 11.144 8.316 1.824 0.3332 0.1788 0.2425 29359TIP3 OH249585 8.691 6.358 10.080 -0.4311 0.1658 0.0405 29359TIP3 H149586 8.738 6.386 10.001 -0.6524 0.6613 0.0805 29359TIP3 H249587 8.758 6.357 10.148 0.2888 -2.5126 -0.5999 29360TIP3 OH249588 0.255 10.160 10.804 -0.7146 0.2173 0.1077 29360TIP3 H149589 0.345 10.157 10.771 -0.7678 -0.4068 0.0100 29360TIP3 H249590 0.201 10.163 10.725 -0.8500 -1.4718 0.0933 29361TIP3 OH249591 11.713 3.540 2.008 -0.1649 -0.3085 -0.2442 29361TIP3 H149592 11.709 3.473 1.940 3.3907 0.2857 -1.2389 29361TIP3 H249593 11.706 3.492 2.091 1.9544 -1.9328 -0.9320 29362TIP3 OH249594 8.361 7.439 1.176 0.3054 0.4582 0.7809 29362TIP3 H149595 8.296 7.508 1.186 -0.7548 -0.3118 -0.4783 29362TIP3 H249596 8.353 7.387 1.257 0.9607 1.6313 1.6352 29363TIP3 OH249597 4.809 6.887 0.688 0.4356 0.4319 -0.3183 29363TIP3 H149598 4.834 6.795 0.674 3.1188 0.7626 1.5254 29363TIP3 H249599 4.889 6.937 0.674 -0.7308 2.4108 -0.3117 29364TIP3 OH249600 6.151 11.913 8.529 0.6141 0.0150 0.2889 29364TIP3 H149601 6.205 11.862 8.591 0.5260 -0.0095 0.3462 29364TIP3 H249602 6.084 11.953 8.584 -1.3412 -2.4147 -0.1247 29365TIP3 OH249603 7.598 7.458 9.126 -0.7441 -0.1155 0.0043 29365TIP3 H149604 7.665 7.456 9.057 1.9664 1.3290 2.3531 29365TIP3 H249605 7.543 7.533 9.104 -1.1498 -0.8438 -1.5708 29366TIP3 OH249606 4.390 7.711 6.949 0.1035 -0.1757 0.3324 29366TIP3 H149607 4.397 7.805 6.966 -1.1617 -0.1297 0.6745 29366TIP3 H249608 4.481 7.681 6.944 0.5443 0.6671 2.3749 29367TIP3 OH249609 11.758 0.924 9.316 0.2021 -0.5100 0.2495 29367TIP3 H149610 11.843 0.909 9.358 1.1738 0.6107 -1.2215 29367TIP3 H249611 11.694 0.917 9.387 1.5653 -0.8215 1.4850 29368TIP3 OH249612 8.264 9.128 10.851 -0.6330 -0.0438 0.1055 29368TIP3 H149613 8.328 9.197 10.830 -1.6680 1.3941 1.4414 29368TIP3 H249614 8.223 9.107 10.767 1.4551 -0.9339 -0.7814 29369TIP3 OH249615 9.603 5.818 3.576 -0.0658 -0.2757 0.0505 29369TIP3 H149616 9.533 5.881 3.559 0.2235 0.1989 0.5767 29369TIP3 H249617 9.559 5.733 3.581 -0.4328 -0.1486 -0.8696 29370TIP3 OH249618 4.683 0.631 9.053 0.1934 -0.9798 -0.1784 29370TIP3 H149619 4.768 0.657 9.018 -0.0052 0.5075 0.3852 29370TIP3 H249620 4.621 0.693 9.016 -0.4150 -1.0614 0.6670 29371TIP3 OH249621 11.275 6.733 3.315 -0.3664 -0.0147 0.0994 29371TIP3 H149622 11.305 6.816 3.353 -2.8614 0.5409 1.0205 29371TIP3 H249623 11.312 6.666 3.373 1.8857 0.3457 -0.8011 29372TIP3 OH249624 8.981 11.839 1.217 0.3112 -0.4645 0.0258 29372TIP3 H149625 8.955 11.929 1.236 -2.3448 -1.1316 -0.1084 29372TIP3 H249626 9.027 11.810 1.296 1.4142 1.0431 -0.0258 29373TIP3 OH249627 3.973 11.209 1.380 0.6210 0.4157 0.2072 29373TIP3 H149628 4.042 11.147 1.355 -0.4762 -0.9560 0.4408 29373TIP3 H249629 3.996 11.234 1.470 0.1540 -1.0490 0.7712 29374TIP3 OH249630 3.944 0.370 7.610 -0.6122 0.0685 0.4401 29374TIP3 H149631 4.021 0.364 7.553 -0.7197 1.5289 0.0854 29374TIP3 H249632 3.898 0.288 7.598 0.5525 -0.5632 0.1504 29375TIP3 OH249633 10.782 11.458 0.685 -0.1335 0.1831 -0.3646 29375TIP3 H149634 10.749 11.454 0.774 -0.0353 -1.1220 -0.3775 29375TIP3 H249635 10.728 11.525 0.642 0.2390 1.2900 0.8159 29376TIP3 OH249636 0.715 10.288 0.671 0.0397 -0.3933 -0.6148 29376TIP3 H149637 0.808 10.304 0.690 0.5509 -0.9636 -2.4349 29376TIP3 H249638 0.668 10.341 0.735 1.6307 1.1178 -0.6368 29377TIP3 OH249639 6.363 4.603 10.156 -0.0033 -0.0537 -1.0648 29377TIP3 H149640 6.369 4.527 10.214 0.1476 0.2003 -0.7455 29377TIP3 H249641 6.283 4.589 10.106 -1.5034 0.9197 0.9239 29378TIP3 OH249642 10.773 2.230 7.945 -0.2631 -0.4408 0.5379 29378TIP3 H149643 10.814 2.316 7.956 0.7189 -0.8227 -0.0316 29378TIP3 H249644 10.682 2.250 7.924 0.0928 0.4885 -0.2045 29379TIP3 OH249645 7.863 4.311 1.186 -0.0261 0.1620 -0.1218 29379TIP3 H149646 7.769 4.290 1.187 0.0297 -0.1896 -1.2321 29379TIP3 H249647 7.886 4.311 1.093 0.4190 3.1360 -0.1193 29380TIP3 OH249648 2.001 0.815 2.948 0.0903 -0.3197 0.5513 29380TIP3 H149649 1.911 0.817 2.979 -0.3208 -1.1243 -0.5204 29380TIP3 H249650 1.995 0.782 2.858 1.3992 0.1389 0.2650 29381TIP3 OH249651 3.566 1.471 3.411 -0.7721 0.3692 0.2173 29381TIP3 H149652 3.489 1.525 3.423 -2.5396 -2.3937 2.6647 29381TIP3 H249653 3.617 1.483 3.491 -0.0770 0.0244 -0.1595 29382TIP3 OH249654 10.860 0.019 10.994 0.0898 0.0183 -0.4044 29382TIP3 H149655 10.914 0.079 10.942 -1.3750 2.8496 1.1084 29382TIP3 H249656 10.770 0.041 10.971 -0.5254 -0.5785 1.2381 29383TIP3 OH249657 2.906 7.656 3.120 -0.2642 -0.7105 -0.0996 29383TIP3 H149658 2.814 7.682 3.113 0.2309 2.3898 2.3204 29383TIP3 H249659 2.907 7.592 3.191 -0.4580 0.6043 1.1518 29384TIP3 OH249660 9.720 9.560 10.852 0.1651 0.1317 0.7646 29384TIP3 H149661 9.732 9.472 10.887 1.1114 0.4598 1.3160 29384TIP3 H249662 9.638 9.556 10.803 -0.8844 -0.5164 2.4948 29385TIP3 OH249663 9.012 9.454 9.636 0.0011 0.5596 -0.2360 29385TIP3 H149664 9.042 9.370 9.671 1.3004 1.6601 1.4491 29385TIP3 H249665 9.089 9.491 9.593 -1.1350 -0.0186 -2.9709 29386TIP3 OH249666 1.873 8.327 1.503 -0.5228 -0.2880 0.4584 29386TIP3 H149667 1.837 8.309 1.417 0.9008 0.3927 -0.3249 29386TIP3 H249668 1.951 8.272 1.509 -2.3344 -2.8716 2.7150 29387TIP3 OH249669 5.682 0.031 8.309 0.0603 0.2757 -0.0893 29387TIP3 H149670 5.723 0.114 8.285 0.8308 -0.0865 -0.0791 29387TIP3 H249671 5.748 12.155 8.364 -1.2056 0.6022 1.7935 29388TIP3 OH249672 1.556 4.563 10.048 0.3646 0.4716 0.2637 29388TIP3 H149673 1.545 4.637 9.988 0.3607 -1.6946 -2.5845 29388TIP3 H249674 1.650 4.563 10.068 1.2637 -1.1026 -3.2083 29389TIP3 OH249675 11.632 11.551 10.280 0.2581 0.1322 -0.6595 29389TIP3 H149676 11.650 11.636 10.240 1.5510 0.3675 0.3630 29389TIP3 H249677 11.565 11.569 10.346 0.5653 0.3695 -0.4109 29390TIP3 OH249678 10.955 8.140 6.780 0.3386 0.5192 -0.2310 29390TIP3 H149679 10.988 8.218 6.735 1.3281 0.5377 0.4696 29390TIP3 H249680 11.016 8.071 6.755 -0.0628 0.1566 -0.2107 29391TIP3 OH249681 11.315 6.493 3.719 -0.1080 0.6599 0.2444 29391TIP3 H149682 11.395 6.544 3.727 0.4191 0.3170 -2.2578 29391TIP3 H249683 11.247 6.558 3.701 -0.1852 0.8233 1.0773 29392TIP3 OH249684 7.968 3.207 9.034 -0.1457 -0.3030 -0.1353 29392TIP3 H149685 7.915 3.201 8.954 0.4974 -0.2761 -0.5743 29392TIP3 H249686 7.920 3.268 9.090 -0.7775 -0.5813 -0.3588 29393TIP3 OH249687 9.781 0.907 0.570 0.2698 -0.5267 0.2830 29393TIP3 H149688 9.784 0.990 0.523 -0.1154 -0.4563 0.3808 29393TIP3 H249689 9.869 0.870 0.559 0.6201 0.1576 0.7177 29394TIP3 OH249690 6.139 9.197 4.088 -0.1008 0.1805 0.5322 29394TIP3 H149691 6.131 9.268 4.151 0.9959 0.9356 -0.1502 29394TIP3 H249692 6.054 9.153 4.091 -0.3596 0.7237 1.8935 29395TIP3 OH249693 9.841 6.324 9.857 0.3549 0.3490 -0.1218 29395TIP3 H149694 9.769 6.274 9.818 0.1067 -0.3490 1.1825 29395TIP3 H249695 9.808 6.414 9.858 0.0106 0.2379 -0.6829 29396TIP3 OH249696 10.657 4.101 2.958 0.4812 0.2156 -0.3393 29396TIP3 H149697 10.638 4.089 2.865 2.5566 0.0373 -0.7963 29396TIP3 H249698 10.752 4.106 2.962 0.4250 0.4100 1.7723 29397TIP3 OH249699 3.591 7.573 1.724 0.6804 0.1779 -0.3379 29397TIP3 H149700 3.611 7.484 1.696 -1.2817 -0.0441 -1.1509 29397TIP3 H249701 3.591 7.625 1.644 0.7682 0.7105 -0.0001 29398TIP3 OH249702 3.772 9.726 0.380 -0.1986 -1.0308 0.1109 29398TIP3 H149703 3.749 9.656 0.440 -0.5507 -0.7862 0.2691 29398TIP3 H249704 3.763 9.806 0.432 0.9472 -0.9201 0.1546 29399TIP3 OH249705 10.295 2.685 1.141 0.4552 0.0659 -0.3515 29399TIP3 H149706 10.368 2.746 1.149 0.0675 0.4674 0.2509 29399TIP3 H249707 10.237 2.708 1.214 -0.3659 -0.1094 -0.9315 29400TIP3 OH249708 4.668 2.720 2.295 0.0945 -0.1671 -0.3719 29400TIP3 H149709 4.752 2.721 2.249 0.5881 -0.7984 0.4959 29400TIP3 H249710 4.681 2.659 2.367 -0.1184 2.0238 1.6222 29401TIP3 OH249711 8.149 3.764 2.456 0.2439 -0.3300 0.6791 29401TIP3 H149712 8.124 3.739 2.367 0.2336 0.0431 0.5775 29401TIP3 H249713 8.206 3.693 2.486 0.0612 -0.5689 0.4590 29402TIP3 OH249714 10.879 5.731 3.841 -0.2046 -0.8648 -0.0553 29402TIP3 H149715 10.831 5.805 3.879 3.5462 2.7106 -1.5394 29402TIP3 H249716 10.940 5.704 3.909 0.2609 -0.7625 -0.4297 29403TIP3 OH249717 6.526 1.066 9.721 -0.4369 0.0488 0.4058 29403TIP3 H149718 6.538 0.971 9.722 1.0556 0.1985 -0.5900 29403TIP3 H249719 6.516 1.090 9.813 -2.2058 -1.1936 0.5953 29404TIP3 OH249720 3.725 11.867 10.140 0.0725 0.2010 0.9283 29404TIP3 H149721 3.798 11.816 10.105 0.7842 1.7994 -0.0639 29404TIP3 H249722 3.648 11.812 10.125 0.7212 -0.3451 -0.6827 29405TIP3 OH249723 5.491 7.793 10.932 -0.1140 -0.2168 -0.0194 29405TIP3 H149724 5.563 7.730 10.934 -0.2757 -0.6915 -3.7083 29405TIP3 H249725 5.523 7.866 10.986 1.6633 -1.7799 1.2097 29406TIP3 OH249726 7.166 6.268 0.821 0.3320 0.5055 -0.3165 29406TIP3 H149727 7.128 6.227 0.743 -0.9201 -0.5985 0.8299 29406TIP3 H249728 7.251 6.302 0.791 -0.4016 0.7225 -2.3097 29407TIP3 OH249729 8.029 4.165 9.761 -0.1335 0.3477 0.4413 29407TIP3 H149730 8.089 4.095 9.737 -0.6108 0.5419 -1.4861 29407TIP3 H249731 8.084 4.243 9.769 0.4327 -0.2398 2.8173 29408TIP3 OH249732 5.341 7.449 7.404 -0.3410 0.1024 -0.1420 29408TIP3 H149733 5.402 7.516 7.376 -1.2084 0.8073 -0.3753 29408TIP3 H249734 5.255 7.480 7.376 -0.9599 -0.2985 1.1872 29409TIP3 OH249735 0.513 10.077 8.208 -0.4571 0.5998 0.1673 29409TIP3 H149736 0.514 9.988 8.242 -1.4976 0.0476 -1.1508 29409TIP3 H249737 0.483 10.131 8.281 -1.4847 -0.3761 0.4913 29410TIP3 OH249738 0.498 0.686 9.842 0.3152 -0.2670 -0.4084 29410TIP3 H149739 0.416 0.693 9.890 1.6907 1.2572 1.9673 29410TIP3 H249740 0.511 0.772 9.802 0.1298 -0.9288 -1.9633 29411TIP3 OH249741 10.334 5.861 0.842 0.4026 -0.2982 0.0442 29411TIP3 H149742 10.351 5.857 0.748 -1.3836 -0.0936 -0.3271 29411TIP3 H249743 10.309 5.952 0.857 -0.3861 -0.5787 0.4946 29412TIP3 OH249744 12.016 8.590 7.739 0.0015 0.0903 -0.4042 29412TIP3 H149745 12.084 8.529 7.713 -0.7661 -0.6793 -0.6609 29412TIP3 H249746 11.937 8.537 7.746 -0.6856 1.0500 -0.6049 29413TIP3 OH249747 2.713 8.097 7.851 0.2377 -0.1990 -0.1881 29413TIP3 H149748 2.626 8.137 7.854 1.0876 1.8572 -0.9113 29413TIP3 H249749 2.771 8.164 7.890 1.9174 -0.1914 -2.5061 29414TIP3 OH249750 5.418 11.199 1.750 0.2357 0.0267 0.1984 29414TIP3 H149751 5.498 11.147 1.743 -0.0504 -0.3785 -0.1347 29414TIP3 H249752 5.406 11.237 1.663 0.5108 0.7618 0.4760 29415TIP3 OH249753 3.804 0.399 3.219 0.3380 -0.6072 -0.0477 29415TIP3 H149754 3.865 0.327 3.236 0.8285 0.3076 2.3852 29415TIP3 H249755 3.805 0.408 3.123 0.9901 -3.1648 -0.3680 29416TIP3 OH249756 3.605 0.025 1.512 0.2226 -0.1282 0.3379 29416TIP3 H149757 3.510 0.034 1.523 0.1409 -1.1536 0.5344 29416TIP3 H249758 3.615 12.136 1.436 0.6126 -1.9776 1.6988 29417TIP3 OH249759 10.617 2.631 0.623 0.2641 0.1756 -0.0826 29417TIP3 H149760 10.541 2.675 0.586 0.5505 0.8024 0.0650 29417TIP3 H249761 10.642 2.684 0.699 -0.2194 -0.9985 0.9425 29418TIP3 OH249762 9.948 1.016 10.958 0.1819 -0.1074 -0.1914 29418TIP3 H149763 9.858 1.048 10.962 0.8525 2.0925 -0.8686 29418TIP3 H249764 9.992 1.060 11.030 0.6963 -1.3388 0.2699 29419TIP3 OH249765 7.519 8.955 2.791 0.4822 0.2344 -0.3634 29419TIP3 H149766 7.605 8.938 2.832 0.5888 -1.4350 -1.1714 29419TIP3 H249767 7.485 8.867 2.772 -2.0322 0.7974 1.1549 29420TIP3 OH249768 5.834 1.055 10.725 0.0121 -0.5763 -0.4086 29420TIP3 H149769 5.752 1.100 10.705 -0.1620 -1.1520 -1.0203 29420TIP3 H249770 5.849 1.074 10.818 -0.8460 -0.5176 -0.2709 29421TIP3 OH249771 2.836 1.432 2.845 -0.5840 1.0073 0.1181 29421TIP3 H149772 2.898 1.504 2.857 -1.1435 1.6858 -0.9584 29421TIP3 H249773 2.842 1.382 2.926 0.0014 2.1162 0.7809 29422TIP3 OH249774 9.776 9.829 9.986 0.3464 -0.5815 0.3973 29422TIP3 H149775 9.779 9.921 10.010 0.8542 -0.5787 0.3201 29422TIP3 H249776 9.725 9.787 10.056 -1.6649 0.0763 -0.5832 29423TIP3 OH249777 11.038 4.375 8.375 0.2436 0.8443 0.3262 29423TIP3 H149778 10.974 4.419 8.319 0.6529 -0.9343 -1.6641 29423TIP3 H249779 11.112 4.355 8.317 1.0280 -0.4098 1.6754 29424TIP3 OH249780 9.650 1.831 3.085 0.1788 0.1961 0.5555 29424TIP3 H149781 9.722 1.825 3.024 0.2748 0.1323 0.6749 29424TIP3 H249782 9.690 1.822 3.172 -0.1643 -1.5015 0.5655 29425TIP3 OH249783 4.359 6.708 1.214 -0.3124 0.1649 -0.3960 29425TIP3 H149784 4.266 6.692 1.226 0.4461 -3.2680 3.5392 29425TIP3 H249785 4.390 6.634 1.161 0.5083 -0.7455 1.2402 29426TIP3 OH249786 12.056 9.354 8.352 0.4207 -0.5144 -0.5440 29426TIP3 H149787 12.015 9.306 8.424 -2.2624 -1.4985 -2.5683 29426TIP3 H249788 12.089 9.286 8.294 -0.8890 0.0809 -2.0623 29427TIP3 OH249789 10.069 9.104 0.734 0.4353 0.4192 -0.1028 29427TIP3 H149790 9.996 9.123 0.676 1.7533 -1.2142 -2.4590 29427TIP3 H249791 10.040 9.028 0.785 -0.6077 1.6631 1.2251 29428TIP3 OH249792 0.960 1.208 1.924 -0.2042 0.2436 0.8410 29428TIP3 H149793 0.886 1.164 1.963 0.1009 0.2536 1.4420 29428TIP3 H249794 0.930 1.298 1.909 0.3253 0.8416 3.0359 29429TIP3 OH249795 0.590 8.705 0.342 -0.5185 -0.1497 -0.3793 29429TIP3 H149796 0.664 8.658 0.380 -0.9395 -1.2126 -0.8230 29429TIP3 H249797 0.628 8.786 0.308 0.4653 -0.7179 -0.6819 29430TIP3 OH249798 5.701 8.751 7.880 0.1145 0.2522 -0.0032 29430TIP3 H149799 5.759 8.820 7.913 0.4046 -1.1966 2.7853 29430TIP3 H249800 5.754 8.705 7.815 0.5114 1.5991 -0.6590 29431TIP3 OH249801 5.696 7.673 1.606 -0.0048 -0.4413 0.5035 29431TIP3 H149802 5.610 7.654 1.645 -0.1169 0.1228 0.5434 29431TIP3 H249803 5.678 7.739 1.539 -0.1058 -2.7233 -1.8752 29432TIP3 OH249804 6.607 8.981 2.137 -0.6683 0.0141 -0.5620 29432TIP3 H149805 6.665 8.916 2.097 0.6189 -1.1601 2.8395 29432TIP3 H249806 6.657 9.062 2.136 -0.4687 -0.1121 -0.9320 29433TIP3 OH249807 10.917 8.025 2.596 0.4183 -0.2457 0.5565 29433TIP3 H149808 10.985 8.070 2.646 0.6661 -0.2506 0.2263 29433TIP3 H249809 10.913 7.938 2.634 1.8877 -0.8607 -0.6087 29434TIP3 OH249810 0.152 10.133 10.262 0.0349 -0.8391 -0.2357 29434TIP3 H149811 0.057 10.117 10.260 -0.5244 1.9764 0.0584 29434TIP3 H249812 0.183 10.102 10.177 -1.3245 -0.9596 -0.7231 29435TIP3 OH249813 5.038 1.150 1.155 -0.7121 -0.0108 -0.3409 29435TIP3 H149814 5.035 1.116 1.244 -0.6599 0.3730 -0.1951 29435TIP3 H249815 5.043 1.245 1.164 -0.7377 0.0344 -0.7516 29436TIP3 OH249816 2.729 9.273 0.752 -0.2400 0.0462 -0.8124 29436TIP3 H149817 2.811 9.317 0.734 -0.0042 -0.1598 -0.2669 29436TIP3 H249818 2.704 9.303 0.840 -0.7165 0.0660 -0.9523 29437TIP3 OH249819 1.830 0.370 3.668 -0.0352 -0.0446 0.6624 29437TIP3 H149820 1.761 0.336 3.725 -0.6885 0.5381 0.2406 29437TIP3 H249821 1.831 0.311 3.593 0.5625 -0.5883 1.0904 29438TIP3 OH249822 1.628 1.905 1.237 -0.1814 0.4461 -0.6384 29438TIP3 H149823 1.561 1.974 1.231 0.6974 1.4835 0.8588 29438TIP3 H249824 1.600 1.851 1.311 -0.6723 -0.6303 -1.5852 29439TIP3 OH249825 5.105 11.668 9.889 -0.1217 -0.2240 0.1217 29439TIP3 H149826 5.108 11.583 9.933 0.0219 -0.2427 0.0767 29439TIP3 H249827 5.035 11.716 9.933 0.7770 0.1851 1.1309 29440TIP3 OH249828 3.292 1.886 8.842 0.4981 -0.5120 -0.3736 29440TIP3 H149829 3.350 1.842 8.779 2.3258 0.5327 0.5062 29440TIP3 H249830 3.271 1.819 8.907 1.5942 -0.6359 -0.1386 29441TIP3 OH249831 7.220 12.044 2.901 0.5444 0.0189 -0.3154 29441TIP3 H149832 7.175 12.027 2.984 0.3508 0.4059 -0.3379 29441TIP3 H249833 7.258 12.131 2.912 -0.5233 0.6123 -1.0677 29442TIP3 OH249834 4.322 11.015 8.747 -0.3313 0.3159 0.6742 29442TIP3 H149835 4.347 10.969 8.828 0.7104 -0.6588 -0.1633 29442TIP3 H249836 4.394 10.997 8.687 -1.3528 0.5717 -0.6537 29443TIP3 OH249837 2.359 2.932 2.454 0.4665 0.3397 0.1864 29443TIP3 H149838 2.338 3.025 2.450 -0.5719 0.1563 0.9521 29443TIP3 H249839 2.294 2.889 2.399 -0.9695 -0.1903 2.1996 29444TIP3 OH249840 7.609 8.131 9.408 0.1415 -0.2483 0.9464 29444TIP3 H149841 7.694 8.106 9.370 1.0846 1.1243 2.0648 29444TIP3 H249842 7.547 8.069 9.369 1.0481 0.8167 -2.5861 29445TIP3 OH249843 9.539 8.990 1.880 0.0865 0.1274 1.0516 29445TIP3 H149844 9.558 9.084 1.890 -0.7189 0.0417 4.3080 29445TIP3 H249845 9.615 8.945 1.916 0.6855 -0.5812 -0.9326 29446TIP3 OH249846 8.116 9.223 7.614 0.9498 -1.1788 -0.2363 29446TIP3 H149847 8.071 9.225 7.530 -0.5823 3.0500 0.4248 29446TIP3 H249848 8.209 9.217 7.592 0.5326 -1.0302 -2.1860 29447TIP3 OH249849 5.181 8.967 9.262 0.0267 -0.1034 0.2894 29447TIP3 H149850 5.179 9.011 9.347 -0.1500 0.4390 0.0087 29447TIP3 H249851 5.091 8.938 9.247 -0.3592 1.4313 -0.5411 29448TIP3 OH249852 10.934 2.702 9.213 0.1986 -0.2113 0.4762 29448TIP3 H149853 10.903 2.763 9.145 -0.7889 -0.7288 0.4455 29448TIP3 H249854 10.929 2.753 9.294 2.8705 0.9396 0.0337 29449TIP3 OH249855 11.863 8.366 10.845 0.0143 -0.8307 0.3674 29449TIP3 H149856 11.804 8.377 10.770 0.7870 0.0459 -0.1343 29449TIP3 H249857 11.836 8.432 10.908 0.1674 -0.7263 0.3251 29450TIP3 OH249858 8.583 6.096 7.305 -0.5400 0.5262 -0.2746 29450TIP3 H149859 8.668 6.055 7.291 -0.9652 0.1794 -2.0703 29450TIP3 H249860 8.529 6.066 7.231 -1.8638 1.6723 0.1774 29451TIP3 OH249861 9.112 7.975 9.775 0.6467 -0.3217 0.3383 29451TIP3 H149862 9.028 7.938 9.750 1.1782 -0.2828 -1.7007 29451TIP3 H249863 9.128 7.943 9.863 -2.5703 1.5521 1.7563 29452TIP3 OH249864 9.249 7.992 11.027 -0.3368 0.3662 0.2910 29452TIP3 H149865 9.238 7.908 10.982 1.1236 0.5634 -0.5237 29452TIP3 H249866 9.232 7.973 0.051 -0.6417 -0.6849 0.0323 29453TIP3 OH249867 6.459 12.150 9.626 -0.7785 -0.4138 -0.4621 29453TIP3 H149868 6.414 0.026 9.554 -0.0390 -0.2366 -0.8225 29453TIP3 H249869 6.485 12.065 9.591 0.9344 0.2571 -0.9299 29454TIP3 OH249870 7.030 11.262 11.057 0.6063 0.3513 0.0632 29454TIP3 H149871 6.989 11.187 0.032 -1.9880 0.8568 -1.3327 29454TIP3 H249872 7.088 11.223 10.992 1.7967 -0.3884 1.4993 29455TIP3 OH249873 5.589 5.921 10.891 0.8602 0.2637 0.2336 29455TIP3 H149874 5.651 5.860 10.850 0.4584 1.4839 -2.4395 29455TIP3 H249875 5.529 5.945 10.820 0.5155 3.1265 1.3456 29456TIP3 OH249876 0.975 9.464 2.635 -0.2993 -0.2349 0.2820 29456TIP3 H149877 0.911 9.514 2.685 2.6645 2.6126 1.6361 29456TIP3 H249878 0.960 9.491 2.544 -1.1287 0.2266 0.5434 29457TIP3 OH249879 4.547 5.737 9.024 -0.5348 0.3598 -0.0434 29457TIP3 H149880 4.551 5.765 8.933 0.2182 -2.8393 -1.1326 29457TIP3 H249881 4.637 5.749 9.057 -0.1611 -0.8423 -0.5714 29458TIP3 OH249882 4.121 7.299 3.712 0.4528 -0.6376 0.3951 29458TIP3 H149883 4.117 7.366 3.780 1.0341 -1.7840 1.5992 29458TIP3 H249884 4.212 7.300 3.683 0.5648 -1.1667 0.7122 29459TIP3 OH249885 0.844 7.378 10.311 -0.1359 0.2130 -0.6458 29459TIP3 H149886 0.825 7.467 10.280 0.0550 0.6741 0.5247 29459TIP3 H249887 0.938 7.366 10.297 -0.0683 0.3835 -0.3371 29460TIP3 OH249888 6.565 6.193 2.701 -0.3741 -0.3707 0.0624 29460TIP3 H149889 6.528 6.223 2.618 -0.1283 -0.5228 -0.1009 29460TIP3 H249890 6.647 6.241 2.710 -0.0532 -0.8781 -0.1261 29461TIP3 OH249891 9.972 1.123 3.854 -0.2604 -0.0333 0.2647 29461TIP3 H149892 9.928 1.045 3.821 -0.2752 -0.0136 0.2379 29461TIP3 H249893 9.929 1.196 3.810 -0.7731 0.0361 0.8780 29462TIP3 OH249894 5.910 10.648 0.674 0.0523 -0.4821 0.4295 29462TIP3 H149895 5.963 10.712 0.626 0.3424 -0.4797 0.7534 29462TIP3 H249896 5.948 10.645 0.762 0.4130 -1.5143 0.2617 29463TIP3 OH249897 9.234 11.964 7.712 0.0031 0.0427 -0.4685 29463TIP3 H149898 9.197 11.949 7.625 -0.9511 1.1835 -0.2794 29463TIP3 H249899 9.209 11.887 7.763 0.1282 -0.3911 -1.0553 29464TIP3 OH249900 6.746 3.994 9.334 0.3948 -0.0747 -0.2962 29464TIP3 H149901 6.806 4.000 9.408 -1.1790 0.9253 0.9571 29464TIP3 H249902 6.731 3.900 9.324 1.1227 -0.2615 0.2218 29465TIP3 OH249903 6.771 8.076 7.346 -0.4850 -0.0365 -0.2876 29465TIP3 H149904 6.734 7.989 7.335 0.7561 -0.4532 -1.5089 29465TIP3 H249905 6.704 8.125 7.394 -1.6629 -1.3438 -0.5331 29466TIP3 OH249906 5.318 1.169 9.985 -0.0431 -0.6588 -1.0780 29466TIP3 H149907 5.231 1.172 9.947 -1.3953 -1.1430 1.6942 29466TIP3 H249908 5.317 1.236 10.054 1.2112 -1.6883 0.0143 29467TIP3 OH249909 1.805 9.822 7.354 0.2356 0.1600 -0.0233 29467TIP3 H149910 1.836 9.912 7.344 -0.7542 0.5901 0.6729 29467TIP3 H249911 1.717 9.830 7.390 0.1550 -1.0960 0.1227 29468TIP3 OH249912 2.883 9.579 8.707 0.4531 -0.0178 0.2399 29468TIP3 H149913 2.975 9.603 8.719 0.9143 -1.8939 0.7111 29468TIP3 H249914 2.869 9.504 8.764 -0.4372 -1.9402 -2.2855 29469TIP3 OH249915 6.143 11.466 3.683 -0.1383 0.1067 -0.1528 29469TIP3 H149916 6.208 11.535 3.698 0.6814 -0.7778 0.4693 29469TIP3 H249917 6.193 11.384 3.687 -1.4300 -0.6769 1.4173 29470TIP3 OH249918 0.500 11.242 10.936 0.1512 0.0826 0.2774 29470TIP3 H149919 0.435 11.203 10.879 0.4833 0.4658 -0.3756 29470TIP3 H249920 0.584 11.220 10.895 0.3774 0.6406 0.4350 29471TIP3 OH249921 4.784 5.270 9.135 -0.0737 0.1972 -0.9915 29471TIP3 H149922 4.873 5.239 9.118 0.5680 2.5152 -2.2693 29471TIP3 H249923 4.728 5.212 9.084 0.6067 -1.5881 0.1952 29472TIP3 OH249924 11.938 11.557 1.321 -0.2907 0.5015 1.2835 29472TIP3 H149925 11.855 11.515 1.343 0.0163 -0.7140 0.2065 29472TIP3 H249926 11.988 11.490 1.274 -0.3168 2.4279 -1.7453 29473TIP3 OH249927 8.680 1.661 2.316 0.6888 -0.1277 0.1998 29473TIP3 H149928 8.651 1.604 2.245 0.5378 0.8348 -0.5279 29473TIP3 H249929 8.692 1.747 2.275 1.6802 0.1967 1.1034 29474TIP3 OH249930 11.395 12.061 9.835 0.5515 -0.2904 -0.3417 29474TIP3 H149931 11.383 12.134 9.773 -3.3055 -0.1190 0.3264 29474TIP3 H249932 11.386 12.102 9.921 -3.2690 -1.5336 0.0400 29475TIP3 OH249933 9.891 3.784 0.575 0.2147 0.5186 0.0254 29475TIP3 H149934 9.821 3.731 0.537 0.6270 -0.5554 0.7432 29475TIP3 H249935 9.851 3.825 0.652 -0.0894 1.2454 -0.5055 29476TIP3 OH249936 2.517 1.346 2.234 0.3849 0.5886 0.0702 29476TIP3 H149937 2.564 1.366 2.315 -0.5029 0.7371 0.5515 29476TIP3 H249938 2.444 1.408 2.232 0.0804 0.2235 -0.5670 29477TIP3 OH249939 6.839 10.962 3.440 -0.9268 0.1201 -0.2233 29477TIP3 H149940 6.830 10.965 3.345 1.1270 -0.0110 -0.4765 29477TIP3 H249941 6.870 10.873 3.459 0.2523 0.6321 0.3709 29478TIP3 OH249942 2.389 10.080 7.884 -0.1811 0.0047 -0.4449 29478TIP3 H149943 2.366 9.987 7.893 -1.4322 0.1318 -1.9353 29478TIP3 H249944 2.342 10.123 7.955 2.5393 -0.7259 2.0063 29479TIP3 OH249945 8.257 11.228 8.657 0.0184 0.2902 -0.3754 29479TIP3 H149946 8.321 11.245 8.588 1.2854 -0.7143 0.5044 29479TIP3 H249947 8.289 11.278 8.733 -0.7804 0.5403 -0.1875 29480TIP3 OH249948 11.826 1.354 10.095 0.0225 0.3427 -0.2531 29480TIP3 H149949 11.806 1.448 10.096 0.4119 0.4304 0.5750 29480TIP3 H249950 11.815 1.328 10.004 0.7135 1.3790 -0.6516 29481TIP3 OH249951 3.630 10.433 2.652 -0.1787 0.2403 0.2527 29481TIP3 H149952 3.700 10.383 2.609 -0.3911 -0.9186 1.1864 29481TIP3 H249953 3.600 10.376 2.723 0.2211 2.0967 2.0125 29482TIP3 OH249954 8.358 5.023 0.221 -0.4139 -1.0555 0.2377 29482TIP3 H149955 8.306 4.944 0.239 0.4741 -1.6693 0.1977 29482TIP3 H249956 8.355 5.032 0.126 -0.2877 -1.2117 0.2173 29483TIP3 OH249957 8.177 2.981 10.603 -0.0058 0.1499 0.6039 29483TIP3 H149958 8.244 3.015 10.663 -0.5167 0.0408 1.2419 29483TIP3 H249959 8.227 2.948 10.528 0.9175 -2.4170 2.2171 29484TIP3 OH249960 7.335 3.358 9.207 0.3535 0.3159 -0.7068 29484TIP3 H149961 7.354 3.377 9.299 0.5195 -0.6430 -0.5292 29484TIP3 H249962 7.242 3.334 9.206 -0.9828 4.6224 -1.5146 29485TIP3 OH249963 3.783 1.738 10.798 -0.1866 -0.2505 -1.1661 29485TIP3 H149964 3.749 1.811 10.849 -1.9221 -1.7148 -0.0985 29485TIP3 H249965 3.705 1.697 10.760 0.6480 -1.9928 -1.0975 29486TIP3 OH249966 5.329 11.688 10.889 0.2555 -0.6848 -0.5266 29486TIP3 H149967 5.338 11.593 10.895 0.2072 -0.8048 -1.9227 29486TIP3 H249968 5.368 11.710 10.804 -0.4361 0.4454 -0.5697 29487TIP3 OH249969 8.915 9.296 10.914 0.6727 -0.1590 -0.0827 29487TIP3 H149970 8.960 9.331 10.838 0.0197 1.0915 0.0730 29487TIP3 H249971 8.825 9.329 10.906 0.7449 0.5225 1.5148 29488TIP3 OH249972 4.138 5.380 4.228 -0.5252 -0.1320 -0.6309 29488TIP3 H149973 4.057 5.427 4.205 -1.1076 -1.5795 -1.7043 29488TIP3 H249974 4.122 5.347 4.316 -1.3771 -0.9034 -1.0561 29489TIP3 OH249975 11.661 7.870 0.004 -0.0438 -0.5361 -0.3230 29489TIP3 H149976 11.627 7.786 0.034 0.5496 -1.4090 -1.9834 29489TIP3 H249977 11.606 7.894 10.998 -1.5306 1.6206 1.3542 29490TIP3 OH249978 10.718 4.889 8.157 -0.2594 -0.6308 0.5262 29490TIP3 H149979 10.807 4.889 8.193 -0.2032 -0.4319 0.3931 29490TIP3 H249980 10.705 4.800 8.125 0.1420 -0.4921 -0.0505 29491TIP3 OH249981 6.457 8.795 2.349 -0.5148 0.2460 0.0369 29491TIP3 H149982 6.509 8.864 2.307 0.2075 -0.5343 -0.3956 29491TIP3 H249983 6.457 8.723 2.286 -0.5012 -0.4773 0.8291 29492TIP3 OH249984 1.175 11.367 2.091 0.1887 -0.4252 -0.3849 29492TIP3 H149985 1.266 11.396 2.100 -0.0477 -0.3594 3.0941 29492TIP3 H249986 1.127 11.419 2.155 -2.3077 -0.7115 -1.8758 29493TIP3 OH249987 2.437 2.817 0.180 0.0383 0.0046 0.6618 29493TIP3 H149988 2.533 2.812 0.181 0.0033 -0.6062 1.2567 29493TIP3 H249989 2.412 2.764 0.103 0.3282 3.6374 -2.2018 29494TIP3 OH249990 6.181 2.365 9.979 -0.1288 -0.6415 0.4184 29494TIP3 H149991 6.113 2.299 9.971 -0.1654 -0.5632 0.0338 29494TIP3 H249992 6.261 2.321 9.949 -0.5243 0.0731 -1.9282 29495TIP3 OH249993 7.430 11.266 1.123 0.1663 -0.3080 0.6959 29495TIP3 H149994 7.386 11.194 1.170 -1.7627 -0.3356 -1.0388 29495TIP3 H249995 7.430 11.338 1.186 -1.4630 -0.6435 1.1494 29496TIP3 OH249996 2.553 10.550 1.805 -0.1883 0.3269 -0.1813 29496TIP3 H149997 2.592 10.485 1.746 -1.0166 -0.5918 0.2386 29496TIP3 H249998 2.459 10.534 1.799 -0.3464 0.8588 0.6639 29497TIP3 OH249999 3.302 2.135 8.970 -0.1168 0.1573 0.0205 29497TIP3 H150000 3.316 2.044 8.944 -0.2902 0.1411 -0.0184 29497TIP3 H250001 3.274 2.178 8.889 1.7916 0.6627 -0.4240 29498TIP3 OH250002 1.204 10.572 3.487 -0.0085 -0.4295 -0.3419 29498TIP3 H150003 1.291 10.606 3.468 0.5814 -2.4285 -1.4890 29498TIP3 H250004 1.150 10.650 3.501 1.7072 0.8763 -0.6739 29499TIP3 OH250005 2.473 4.274 2.841 0.2011 0.1770 -0.3581 29499TIP3 H150006 2.427 4.296 2.921 0.4496 -0.5956 0.0061 29499TIP3 H250007 2.410 4.293 2.771 0.7251 2.9680 -0.1849 29500TIP3 OH250008 2.764 5.697 0.850 1.2121 0.2000 0.5430 29500TIP3 H150009 2.737 5.775 0.804 -0.3339 -1.8250 -2.2847 29500TIP3 H250010 2.770 5.629 0.783 1.9009 -2.2763 2.8811 29501TIP3 OH250011 5.100 4.777 0.609 0.2016 0.5176 -0.1620 29501TIP3 H150012 5.150 4.695 0.615 -1.8479 -0.9265 -1.3298 29501TIP3 H250013 5.088 4.805 0.700 0.5742 -0.7469 0.3018 29502TIP3 OH250014 2.944 7.631 10.371 0.3721 0.2846 0.0075 29502TIP3 H150015 2.948 7.697 10.441 0.5718 -0.4131 0.6653 29502TIP3 H250016 2.853 7.635 10.340 0.6724 1.6827 -0.7765 29503TIP3 OH250017 0.145 2.096 8.625 -0.0494 0.4452 0.9091 29503TIP3 H150018 0.140 2.113 8.719 2.1653 1.2366 0.9362 29503TIP3 H250019 0.078 2.153 8.587 0.2773 1.4980 1.8689 29504TIP3 OH250020 3.939 7.954 2.234 0.0268 0.7022 -0.8503 29504TIP3 H150021 3.972 7.958 2.324 2.0260 0.1187 -1.5206 29504TIP3 H250022 3.879 7.879 2.235 -1.7724 2.0493 0.4858 29505TIP3 OH250023 11.220 5.418 7.832 -0.6529 1.0765 -0.2280 29505TIP3 H150024 11.190 5.474 7.761 0.2389 1.3091 -0.4319 29505TIP3 H250025 11.313 5.402 7.813 -1.0333 -1.0749 -0.5972 29506TIP3 OH250026 8.643 5.121 9.306 0.1662 -0.4459 -0.2567 29506TIP3 H150027 8.732 5.115 9.341 0.1509 -0.2574 -0.1875 29506TIP3 H250028 8.654 5.161 9.219 0.2399 -1.2244 -0.6145 29507TIP3 OH250029 7.904 11.068 10.400 -0.3535 0.1558 0.6108 29507TIP3 H150030 7.831 11.012 10.377 -0.4849 0.8352 -0.7345 29507TIP3 H250031 7.982 11.013 10.390 -0.1953 0.8464 -3.5599 29508TIP3 OH250032 11.112 6.257 10.356 0.2171 -0.0967 0.2969 29508TIP3 H150033 11.142 6.293 10.439 -1.0519 -0.2244 0.8247 29508TIP3 H250034 11.100 6.334 10.300 -0.6847 0.1601 0.8248 29509TIP3 OH250035 8.825 4.334 10.638 -0.5450 -0.2739 0.1915 29509TIP3 H150036 8.827 4.277 10.562 -1.4941 2.6218 -2.1752 29509TIP3 H250037 8.859 4.280 10.709 -0.3683 -3.3749 -2.0546 29510TIP3 OH250038 2.962 2.954 3.355 -0.0169 -0.3881 0.0189 29510TIP3 H150039 2.946 2.864 3.328 -0.5153 0.1157 -1.4521 29510TIP3 H250040 3.057 2.963 3.356 0.0576 -0.1869 -2.6081 29511TIP3 OH250041 11.359 4.625 2.398 -0.5354 0.4984 0.3611 29511TIP3 H150042 11.415 4.629 2.475 0.3666 -2.4341 -0.0244 29511TIP3 H250043 11.280 4.578 2.428 -0.3126 -0.3808 -0.3693 29512TIP3 OH250044 0.563 3.453 1.492 -0.3310 0.2041 -0.4630 29512TIP3 H150045 0.657 3.445 1.476 -0.1040 2.8495 -0.8366 29512TIP3 H250046 0.557 3.495 1.578 -1.3088 -2.2055 0.7570 29513TIP3 OH250047 1.249 11.930 0.658 0.4105 0.2208 0.0560 29513TIP3 H150048 1.327 11.985 0.654 1.3934 -1.0588 0.9346 29513TIP3 H250049 1.199 11.954 0.579 1.8986 0.7412 -0.7671 29514TIP3 OH250050 0.020 3.631 10.923 0.6475 0.8579 -0.1415 29514TIP3 H150051 0.067 3.643 11.006 2.2906 -0.6752 -0.7684 29514TIP3 H250052 12.103 3.596 10.948 0.0711 2.9310 0.9990 29515TIP3 OH250053 0.641 1.964 8.726 0.2263 0.0871 -0.1974 29515TIP3 H150054 0.584 2.033 8.759 -1.0259 -0.7417 -0.5313 29515TIP3 H250055 0.663 1.992 8.637 -0.3124 0.0567 -0.3486 29516TIP3 OH250056 9.408 5.454 3.229 0.3891 0.1951 0.5706 29516TIP3 H150057 9.331 5.451 3.286 -0.3580 0.9904 -0.3432 29516TIP3 H250058 9.374 5.432 3.142 1.5482 -1.2576 0.4558 29517TIP3 OH250059 9.858 1.989 9.152 -0.0996 0.2335 0.0788 29517TIP3 H150060 9.887 2.078 9.133 -0.8615 0.3378 -0.6367 29517TIP3 H250061 9.827 1.993 9.243 -2.3751 1.3301 -0.6629 29518TIP3 OH250062 4.676 10.204 0.014 0.2632 0.0424 -0.1733 29518TIP3 H150063 4.718 10.123 11.054 0.6249 -0.2794 1.2204 29518TIP3 H250064 4.618 10.178 0.085 0.0930 0.9454 0.0329 29519TIP3 OH250065 1.114 8.753 9.993 -0.1038 0.4626 0.1924 29519TIP3 H150066 1.058 8.818 9.950 -0.2614 2.1001 2.6933 29519TIP3 H250067 1.196 8.757 9.944 -0.8583 0.8849 -1.0921 29520TIP3 OH250068 10.370 0.982 10.014 0.3248 0.2024 -0.0583 29520TIP3 H150069 10.411 1.000 9.930 -0.1869 0.1139 -0.3314 29520TIP3 H250070 10.420 0.908 10.050 1.5105 1.2165 0.4152 29521TIP3 OH250071 6.468 3.167 8.817 0.3376 0.8939 -0.0553 29521TIP3 H150072 6.518 3.086 8.805 0.3216 0.8472 0.1937 29521TIP3 H250073 6.405 3.147 8.886 1.1464 1.4894 0.8804 29522TIP3 OH250074 1.949 2.174 0.303 0.0843 -0.5175 0.0485 29522TIP3 H150075 1.964 2.198 0.395 2.5608 0.4179 -0.5235 29522TIP3 H250076 1.913 2.253 0.263 -0.8611 -0.8806 0.1590 29523TIP3 OH250077 9.926 10.324 2.615 -0.2781 -0.0163 0.2344 29523TIP3 H150078 9.865 10.346 2.544 -1.0283 -1.8090 0.2522 29523TIP3 H250079 9.876 10.265 2.671 0.6597 0.5208 1.6940 29524TIP3 OH250080 11.479 11.243 1.599 0.1063 0.1390 0.0478 29524TIP3 H150081 11.506 11.329 1.567 -1.2437 0.3641 -0.5738 29524TIP3 H250082 11.389 11.256 1.627 0.8886 -0.3138 3.0353 29525TIP3 OH250083 5.768 4.117 0.334 0.3791 0.0897 -0.0290 29525TIP3 H150084 5.748 4.195 0.385 1.2794 -0.8763 1.8895 29525TIP3 H250085 5.723 4.046 0.379 0.2834 -0.6570 -1.2407 29526TIP3 OH250086 6.990 11.841 2.882 -0.2284 0.1643 0.1097 29526TIP3 H150087 7.069 11.892 2.860 1.0219 -0.4882 2.6808 29526TIP3 H250088 7.023 11.756 2.910 -1.9677 -0.6049 -0.0470 29527TIP3 OH250089 11.933 11.636 7.823 -0.0009 -0.3530 0.3632 29527TIP3 H150090 11.928 11.632 7.727 0.0549 1.5729 0.2502 29527TIP3 H250091 11.845 11.664 7.850 0.2980 0.1971 0.7834 29528TIP3 OH250092 11.807 5.460 0.045 0.1593 -0.3289 0.0134 29528TIP3 H150093 11.798 5.500 0.132 0.3374 0.6417 -0.4063 29528TIP3 H250094 11.856 5.524 11.062 -1.2619 -0.2202 -1.2646 29529TIP3 OH250095 0.790 9.854 2.407 0.5028 1.0825 0.0693 29529TIP3 H150096 0.736 9.777 2.425 0.3632 1.5888 2.0185 29529TIP3 H250097 0.844 9.829 2.332 -1.7917 0.2432 -1.4015 29530TIP3 OH250098 10.705 4.481 0.336 0.5663 0.1069 -0.0464 29530TIP3 H150099 10.700 4.462 0.429 1.4206 2.5086 0.5523 29530TIP3 H250100 10.614 4.483 0.306 0.3463 -2.7371 0.2072 29531TIP3 OH250101 5.414 10.006 3.055 -0.4803 -0.1552 0.4042 29531TIP3 H150102 5.323 10.013 3.027 -0.9734 -1.0500 1.6907 29531TIP3 H250103 5.426 9.914 3.077 1.3139 -0.4519 -1.5145 29532TIP3 OH250104 11.708 8.899 8.193 0.2516 -0.1319 0.0901 29532TIP3 H150105 11.690 8.809 8.220 0.5599 0.3843 2.1619 29532TIP3 H250106 11.695 8.951 8.272 1.3764 1.4903 -0.7409 29533TIP3 OH250107 2.734 11.648 4.042 -0.7594 -0.6182 0.2646 29533TIP3 H150108 2.757 11.643 3.949 1.9865 3.8478 0.4190 29533TIP3 H250109 2.791 11.583 4.084 1.1018 0.2229 -0.8342 29534TIP3 OH250110 7.743 10.906 0.249 0.0577 0.1788 0.2308 29534TIP3 H150111 7.707 10.969 0.186 1.4753 2.5143 1.6336 29534TIP3 H250112 7.755 10.956 0.329 1.7569 -1.7506 1.2670 29535TIP3 OH250113 5.666 9.107 1.918 -0.4815 0.2070 0.7104 29535TIP3 H150114 5.728 9.144 1.981 -0.3098 -3.2196 2.8384 29535TIP3 H250115 5.657 9.174 1.850 3.7636 1.8137 1.4302 29536TIP3 OH250116 1.377 3.252 2.601 0.1981 -0.0250 -0.7010 29536TIP3 H150117 1.445 3.237 2.535 0.3043 2.6943 -1.3385 29536TIP3 H250118 1.417 3.313 2.663 -1.5651 1.6216 -1.0643 29537TIP3 OH250119 3.076 10.802 3.832 -0.0986 0.0989 -0.3892 29537TIP3 H150120 3.004 10.864 3.845 -0.0588 0.1492 -0.4081 29537TIP3 H250121 3.037 10.732 3.778 -0.4052 -0.3677 0.4159 29538TIP3 OH250122 0.254 0.460 1.793 -0.2636 -0.2940 0.1363 29538TIP3 H150123 0.321 0.520 1.760 -2.2553 2.6059 1.0225 29538TIP3 H250124 0.190 0.454 1.722 -2.0455 1.9609 1.4133 29539TIP3 OH250125 0.366 5.501 2.823 0.4954 -0.5859 0.1302 29539TIP3 H150126 0.287 5.480 2.872 0.7273 1.4011 1.4759 29539TIP3 H250127 0.335 5.523 2.735 -0.5167 0.4452 0.7240 29540TIP3 OH250128 7.956 5.076 10.874 0.5506 0.4101 0.1340 29540TIP3 H150129 8.022 5.035 10.818 0.6727 -0.1084 0.6463 29540TIP3 H250130 7.873 5.060 10.830 0.8327 1.8622 -0.9951 29541TIP3 OH250131 2.039 0.246 7.685 -0.0822 0.1909 -0.0218 29541TIP3 H150132 2.123 0.271 7.724 0.3000 -0.7150 -0.2258 29541TIP3 H250133 2.002 0.182 7.746 0.4588 -1.1424 -1.0294 29542TIP3 OH250134 11.513 5.273 9.601 -0.1118 0.1205 0.1404 29542TIP3 H150135 11.495 5.349 9.658 0.6155 0.3071 0.1395 29542TIP3 H250136 11.550 5.207 9.660 -1.7196 -0.6446 0.3342 29543TIP3 OH250137 7.973 9.966 2.089 -0.6483 0.0835 -0.4105 29543TIP3 H150138 8.065 9.985 2.073 -0.2003 -1.2537 0.3716 29543TIP3 H250139 7.933 9.964 2.002 0.1423 0.3051 -0.7815 29544TIP3 OH250140 10.671 10.013 2.321 0.1426 0.9434 -0.4005 29544TIP3 H150141 10.614 9.940 2.342 0.9336 0.3237 -0.3725 29544TIP3 H250142 10.614 10.075 2.275 -0.4353 0.1282 -0.8048 29545TIP3 OH250143 6.392 10.308 8.406 -0.3155 0.4814 -0.2219 29545TIP3 H150144 6.353 10.390 8.376 -3.2879 -1.1444 -1.1915 29545TIP3 H250145 6.393 10.317 8.502 -2.7812 0.8397 -0.1507 29546TIP3 OH250146 6.466 3.490 1.105 -0.3557 0.3871 -0.0104 29546TIP3 H150147 6.561 3.490 1.099 -0.3000 -0.1906 0.7252 29546TIP3 H250148 6.443 3.580 1.126 -0.0528 0.7525 -1.1647 29547TIP3 OH250149 6.600 0.807 9.652 0.0929 0.1103 0.2562 29547TIP3 H150150 6.694 0.791 9.647 0.4256 1.4141 1.6461 29547TIP3 H250151 6.579 0.852 9.570 0.7154 -0.0452 0.0074 29548TIP3 OH250152 4.415 9.614 1.215 0.1871 0.3612 0.5059 29548TIP3 H150153 4.414 9.680 1.146 1.6904 0.6313 0.7164 29548TIP3 H250154 4.475 9.649 1.281 -0.4905 -0.3300 1.5185 29549TIP3 OH250155 5.383 6.816 10.315 0.9367 -0.5407 -0.1921 29549TIP3 H150156 5.455 6.838 10.374 1.8415 -1.1657 -1.0331 29549TIP3 H250157 5.377 6.721 10.319 -0.0240 -0.4855 0.0495 29550TIP3 OH250158 0.607 8.786 1.299 -0.4484 -0.1112 0.3452 29550TIP3 H150159 0.690 8.814 1.338 -0.8578 -1.1903 2.0706 29550TIP3 H250160 0.625 8.700 1.263 -0.8428 -0.4199 0.8699 29551TIP3 OH250161 1.637 11.789 7.540 -0.0559 0.7031 0.2007 29551TIP3 H150162 1.663 11.741 7.462 -0.3192 -0.5222 0.8344 29551TIP3 H250163 1.564 11.737 7.577 0.4570 0.9044 1.5753 29552TIP3 OH250164 0.078 2.829 0.602 -0.3363 0.3417 0.0568 29552TIP3 H150165 0.080 2.752 0.545 -1.9057 -1.2726 1.9856 29552TIP3 H250166 0.148 2.814 0.665 0.1660 1.1552 -0.2944 29553TIP3 OH250167 8.864 10.881 3.537 0.1553 0.5005 -0.4014 29553TIP3 H150168 8.785 10.828 3.546 0.2992 0.6340 2.7264 29553TIP3 H250169 8.936 10.820 3.557 0.4280 1.4436 1.7096 29554TIP3 OH250170 2.793 0.619 6.903 -0.4278 0.3882 -0.2420 29554TIP3 H150171 2.874 0.665 6.879 -0.9228 0.8851 -0.9993 29554TIP3 H250172 2.761 0.665 6.980 0.6932 -0.6458 0.9019 29555TIP3 OH250173 10.445 7.018 3.002 -0.1136 0.0034 0.6852 29555TIP3 H150174 10.417 7.109 3.014 -0.4286 -0.1465 1.1130 29555TIP3 H250175 10.419 6.974 3.083 -2.0244 -1.0016 -0.4057 29556TIP3 OH250176 2.827 1.605 3.689 -0.1642 0.1699 0.4972 29556TIP3 H150177 2.881 1.682 3.705 0.7736 -0.2502 -0.5272 29556TIP3 H250178 2.791 1.618 3.601 -2.5871 0.9017 1.4915 29557TIP3 OH250179 8.639 1.324 0.987 -0.0591 0.5688 0.3440 29557TIP3 H150180 8.618 1.384 1.059 -1.3150 0.2171 0.3067 29557TIP3 H250181 8.685 1.378 0.923 -1.1879 1.5141 0.3004 29558TIP3 OH250182 11.054 5.332 10.580 -0.7919 -0.1905 -0.0092 29558TIP3 H150183 11.099 5.390 10.519 0.8857 -0.1857 1.1750 29558TIP3 H250184 10.976 5.380 10.607 -0.9606 0.2648 -1.2534 29559TIP3 OH250185 5.347 3.770 10.172 0.1546 0.6185 -0.0119 29559TIP3 H150186 5.413 3.701 10.167 -0.0506 0.4482 -0.3714 29559TIP3 H250187 5.392 3.848 10.137 0.3069 0.6152 0.1699 29560TIP3 OH250188 3.365 1.311 2.928 -0.4836 0.1825 -1.0437 29560TIP3 H150189 3.361 1.225 2.972 2.5893 -0.6781 -2.2280 29560TIP3 H250190 3.431 1.360 2.977 -0.2991 0.8867 -1.9709 29561TIP3 OH250191 2.543 5.774 10.018 -0.7685 -0.2481 0.0204 29561TIP3 H150192 2.600 5.771 10.094 -0.5424 -1.2870 -0.1760 29561TIP3 H250193 2.602 5.768 9.943 -1.0179 0.3635 -0.2262 29562TIP3 OH250194 3.631 3.325 8.485 -0.7983 -0.3608 0.3102 29562TIP3 H150195 3.638 3.326 8.390 -1.8960 -1.2066 0.2042 29562TIP3 H250196 3.710 3.370 8.515 -0.1960 -0.5042 -0.9803 29563TIP3 OH250197 11.938 11.425 2.823 0.5122 -0.0052 0.5645 29563TIP3 H150198 11.908 11.502 2.871 1.2493 1.4262 -1.1473 29563TIP3 H250199 12.024 11.405 2.862 1.3090 1.4185 -0.3660 29564TIP3 OH250200 6.545 5.671 7.989 0.5451 0.0561 0.9929 29564TIP3 H150201 6.614 5.672 8.055 -0.0333 -3.1485 1.8104 29564TIP3 H250202 6.465 5.658 8.039 -0.5836 2.4598 -0.0430 29565TIP3 OH250203 0.794 10.399 10.228 -0.1059 0.5771 0.2664 29565TIP3 H150204 0.836 10.333 10.173 -0.4920 1.8315 -1.6215 29565TIP3 H250205 0.754 10.460 10.166 -2.2284 1.0315 1.9505 29566TIP3 OH250206 2.701 7.513 1.274 0.5045 0.2657 -0.6408 29566TIP3 H150207 2.706 7.567 1.353 2.6261 1.9341 -1.8081 29566TIP3 H250208 2.792 7.500 1.248 -0.0686 -1.7617 -1.8593 29567TIP3 OH250209 7.365 10.381 0.624 0.6541 0.6789 0.1390 29567TIP3 H150210 7.325 10.466 0.606 2.8036 1.7477 0.0175 29567TIP3 H250211 7.394 10.349 0.539 -0.1168 -0.1788 0.1889 29568TIP3 OH250212 11.073 9.078 7.544 -0.1009 -0.3907 0.5299 29568TIP3 H150213 11.169 9.073 7.545 -0.0016 0.0277 -1.6943 29568TIP3 H250214 11.048 9.034 7.462 -1.8407 -0.7466 1.2101 29569TIP3 OH250215 5.372 0.341 1.772 0.1766 0.3701 -0.4255 29569TIP3 H150216 5.387 0.255 1.812 0.0052 0.2055 -0.7125 29569TIP3 H250217 5.309 0.384 1.831 0.4148 0.3783 -0.1737 29570TIP3 OH250218 0.349 8.612 1.016 0.0934 -0.3050 0.6778 29570TIP3 H150219 0.296 8.542 1.054 0.3265 -0.2979 1.0225 29570TIP3 H250220 0.379 8.576 0.932 -1.3912 0.1308 -0.0651 29571TIP3 OH250221 11.697 9.840 8.545 -0.6813 0.2993 0.1109 29571TIP3 H150222 11.784 9.857 8.510 0.0756 2.0223 2.6060 29571TIP3 H250223 11.663 9.769 8.491 2.3834 -0.6879 -0.6911 29572TIP3 OH250224 0.397 7.188 2.220 -0.2124 0.1897 0.5481 29572TIP3 H150225 0.390 7.169 2.126 0.4014 0.4372 0.4486 29572TIP3 H250226 0.491 7.199 2.235 -0.2513 -0.4806 1.3200 29573TIP3 OH250227 2.427 2.872 7.791 -0.0076 0.2221 0.3218 29573TIP3 H150228 2.434 2.964 7.768 -1.6716 0.6309 1.2262 29573TIP3 H250229 2.376 2.833 7.719 2.2943 -0.4535 -1.0241 29574TIP3 OH250230 7.226 9.837 9.175 0.5705 -0.6868 -0.7662 29574TIP3 H150231 7.214 9.930 9.156 -0.2528 -0.3374 1.2552 29574TIP3 H250232 7.159 9.817 9.240 2.3659 -2.0468 0.7616 29575TIP3 OH250233 6.351 2.086 9.134 0.0614 0.7812 0.6001 29575TIP3 H150234 6.264 2.050 9.147 0.8944 -1.7671 -0.3209 29575TIP3 H250235 6.362 2.089 9.038 0.7707 1.7025 0.6895 29576TIP3 OH250236 10.687 9.150 9.222 0.1504 0.5191 0.3043 29576TIP3 H150237 10.615 9.110 9.270 -0.5084 0.4478 -0.7147 29576TIP3 H250238 10.647 9.222 9.174 0.5678 -0.0737 -0.9772 29577TIP3 OH250239 1.223 8.714 8.968 -0.2086 0.8447 -0.0584 29577TIP3 H150240 1.285 8.692 9.038 0.6178 0.1554 -0.9761 29577TIP3 H250241 1.274 8.767 8.907 0.2771 -1.6748 -2.0231 29578TIP3 OH250242 11.375 5.767 2.364 -0.3643 0.1168 -0.2464 29578TIP3 H150243 11.365 5.725 2.278 0.6860 -0.4995 -0.0794 29578TIP3 H250244 11.362 5.696 2.427 -1.8939 0.7132 0.1490 29579TIP3 OH250245 8.852 4.208 10.383 -0.2211 0.2233 0.2800 29579TIP3 H150246 8.799 4.129 10.389 -2.3040 1.6629 3.1925 29579TIP3 H250247 8.938 4.177 10.353 -1.5741 -2.7359 -0.9260 29580TIP3 OH250248 8.268 9.897 2.225 -0.1483 -0.2434 -0.1156 29580TIP3 H150249 8.277 9.974 2.280 0.5464 -0.1219 -0.3815 29580TIP3 H250250 8.251 9.932 2.137 0.2097 -0.3851 -0.2443 29581TIP3 OH250251 5.682 9.267 0.779 -0.0323 0.0316 0.3831 29581TIP3 H150252 5.740 9.290 0.707 0.3489 2.2040 1.3078 29581TIP3 H250253 5.733 9.203 0.830 1.4868 1.6405 0.9948 29582TIP3 OH250254 9.242 1.811 10.525 -0.3142 0.4218 -0.1680 29582TIP3 H150255 9.196 1.878 10.476 -1.6490 1.0023 1.7607 29582TIP3 H250256 9.174 1.748 10.549 0.2653 0.2203 1.0153 29583TIP3 OH250257 7.894 11.132 10.085 -0.1162 0.4351 -0.7168 29583TIP3 H150258 7.920 11.139 10.177 -0.9668 1.6991 -0.5438 29583TIP3 H250259 7.950 11.064 10.049 -0.1748 -0.5109 0.8854 29584TIP3 OH250260 5.828 1.847 3.054 -0.0106 -0.6110 -0.4792 29584TIP3 H150261 5.828 1.942 3.042 0.6029 -0.3315 1.3470 29584TIP3 H250262 5.754 1.815 3.002 -0.2558 0.8733 -1.0686 29585TIP3 OH250263 10.619 6.921 1.563 0.3066 0.3909 -0.1863 29585TIP3 H150264 10.573 6.928 1.646 -0.4387 0.4047 -0.5874 29585TIP3 H250265 10.633 7.012 1.535 0.8079 0.3894 0.0583 29586TIP3 OH250266 2.685 5.558 1.352 1.2690 0.0517 0.2015 29586TIP3 H150267 2.619 5.524 1.412 2.5163 -1.7826 0.6479 29586TIP3 H250268 2.635 5.599 1.282 -0.3404 -0.9630 0.6894 29587TIP3 OH250269 2.332 0.139 2.133 0.3048 -0.4807 -0.5048 29587TIP3 H150270 2.329 0.199 2.207 -1.7596 -0.0458 -0.8888 29587TIP3 H250271 2.340 0.196 2.057 1.8480 -0.8979 -0.6805 29588TIP3 OH250272 7.132 4.516 2.545 -0.1847 -0.1906 -0.2094 29588TIP3 H150273 7.197 4.568 2.498 0.1819 0.7123 1.2160 29588TIP3 H250274 7.085 4.469 2.477 1.4492 -0.2822 -1.3412 29589TIP3 OH250275 1.367 1.551 10.459 -0.5067 0.4081 0.0789 29589TIP3 H150276 1.286 1.530 10.505 -0.3004 0.0864 0.3005 29589TIP3 H250277 1.398 1.467 10.426 -1.4034 0.8078 -1.9218 29590TIP3 OH250278 1.763 9.078 8.008 0.9049 -0.2422 0.2095 29590TIP3 H150279 1.818 9.087 8.085 1.4495 -2.8155 0.2410 29590TIP3 H250280 1.824 9.060 7.937 0.2519 -1.9512 0.0163 29591TIP3 OH250281 8.843 1.944 8.277 0.1236 -0.0445 0.1008 29591TIP3 H150282 8.850 2.037 8.254 1.0809 -0.0642 0.2964 29591TIP3 H250283 8.850 1.943 8.372 1.6003 -0.4384 0.0025 29592TIP3 OH250284 0.750 6.266 2.701 -0.0233 0.3844 -0.5898 29592TIP3 H150285 0.826 6.225 2.660 -0.0001 -3.3649 2.6165 29592TIP3 H250286 0.785 6.343 2.745 2.2156 -1.5275 1.2570 29593TIP3 OH250287 3.992 4.588 10.453 0.3569 0.4715 -0.0100 29593TIP3 H150288 4.013 4.680 10.470 0.6554 0.6798 -1.4093 29593TIP3 H250289 4.070 4.541 10.480 0.6525 0.7445 -0.3819 29594TIP3 OH250290 4.650 10.557 1.935 0.4840 -0.0169 0.3221 29594TIP3 H150291 4.580 10.618 1.958 -0.3427 -0.6511 -0.4424 29594TIP3 H250292 4.671 10.576 1.844 1.3919 0.2321 0.5707 29595TIP3 OH250293 6.939 12.101 10.810 0.3381 -0.2422 0.6683 29595TIP3 H150294 7.031 12.119 10.789 -0.3028 2.6314 -0.1368 29595TIP3 H250295 6.906 0.016 10.844 -1.7481 -1.4775 1.8185 29596TIP3 OH250296 0.648 9.542 8.508 -0.3351 -0.1733 0.2653 29596TIP3 H150297 0.701 9.547 8.428 0.0292 0.8435 0.5506 29596TIP3 H250298 0.577 9.482 8.486 0.1877 -0.5146 -0.5637 29597TIP3 OH250299 3.522 6.839 0.349 0.0418 -0.2325 0.6869 29597TIP3 H150300 3.470 6.778 0.297 -0.6466 1.6660 -0.9690 29597TIP3 H250301 3.475 6.844 0.433 -1.2430 -0.1871 -0.0037 29598TIP3 OH250302 8.810 4.457 1.474 -0.0771 -0.4667 0.4718 29598TIP3 H150303 8.883 4.430 1.418 0.2816 0.1264 0.6527 29598TIP3 H250304 8.736 4.404 1.443 0.1078 -0.1366 -0.5917 29599TIP3 OH250305 2.682 1.610 2.551 -0.2259 -0.3949 -0.4119 29599TIP3 H150306 2.777 1.621 2.551 -0.3051 0.3424 -0.0315 29599TIP3 H250307 2.666 1.543 2.485 0.5253 -0.2270 -0.7783 29600TIP3 OH250308 6.360 10.458 0.949 -0.1134 -0.1267 -0.0543 29600TIP3 H150309 6.323 10.532 0.901 -0.9751 0.7189 1.8446 29600TIP3 H250310 6.447 10.488 0.976 0.7654 -0.9427 -1.7480 29601TIP3 OH250311 10.522 1.200 3.979 -0.1318 0.1020 0.6768 29601TIP3 H150312 10.490 1.119 3.940 0.7426 0.1185 -0.1236 29601TIP3 H250313 10.560 1.172 4.063 2.0743 -0.7229 -0.4927 29602TIP3 OH250314 6.242 2.843 3.847 -0.1482 0.1346 0.0091 29602TIP3 H150315 6.225 2.751 3.869 1.3815 0.3978 2.6445 29602TIP3 H250316 6.184 2.893 3.905 0.8511 0.8532 0.4079 29603TIP3 OH250317 8.906 3.742 1.194 -0.3940 0.4693 0.0259 29603TIP3 H150318 8.942 3.799 1.262 1.8606 -1.3102 0.4068 29603TIP3 H250319 8.856 3.676 1.241 0.4331 -0.2450 -0.0694 29604TIP3 OH250320 8.803 5.121 0.996 -0.9594 -0.1152 -0.0107 29604TIP3 H150321 8.886 5.128 1.043 -0.6559 -0.8000 -0.4317 29604TIP3 H250322 8.780 5.212 0.976 -0.6479 0.1244 0.6751 29605TIP3 OH250323 6.792 3.050 3.369 -0.1947 0.1188 0.0180 29605TIP3 H150324 6.886 3.039 3.357 -0.1481 -3.1326 2.2732 29605TIP3 H250325 6.755 3.031 3.282 1.1064 0.4222 -0.6352 29606TIP3 OH250326 10.828 7.271 10.535 0.4017 0.5735 0.0073 29606TIP3 H150327 10.764 7.326 10.490 0.2812 -0.6219 -1.3766 29606TIP3 H250328 10.913 7.309 10.511 0.3810 -0.4492 -1.9205 29607TIP3 OH250329 3.415 10.286 7.246 0.2740 -0.0560 -0.1062 29607TIP3 H150330 3.395 10.320 7.158 0.5473 0.2423 -0.0557 29607TIP3 H250331 3.329 10.271 7.286 0.1464 0.5525 -0.1416 29608TIP3 OH250332 3.999 8.014 8.286 0.4603 0.3191 0.1638 29608TIP3 H150333 4.048 8.092 8.261 -0.6728 0.9622 -0.1173 29608TIP3 H250334 3.937 8.000 8.214 -0.9643 0.5724 1.2938 29609TIP3 OH250335 2.087 5.790 2.310 -0.4588 -0.2757 -0.0521 29609TIP3 H150336 2.155 5.768 2.247 -0.7760 1.4437 -1.0459 29609TIP3 H250337 2.008 5.750 2.275 -0.7234 1.0502 -1.0139 29610TIP3 OH250338 0.830 7.660 0.711 -0.2180 0.5610 0.0531 29610TIP3 H150339 0.782 7.694 0.787 -1.3068 -0.2756 -0.2350 29610TIP3 H250340 0.922 7.680 0.730 -0.1672 -1.5330 2.6706 29611TIP3 OH250341 9.583 11.533 8.731 0.5055 0.0597 -0.5018 29611TIP3 H150342 9.497 11.524 8.772 1.1608 1.3004 1.2835 29611TIP3 H250343 9.583 11.621 8.694 -0.0861 -1.0455 -3.3590 29612TIP3 OH250344 6.226 0.865 1.000 -0.3916 0.3202 0.6158 29612TIP3 H150345 6.271 0.948 0.986 1.5504 -0.6250 0.9071 29612TIP3 H250346 6.267 0.804 0.939 -1.8730 -0.4243 0.3073 29613TIP3 OH250347 6.123 3.909 8.457 0.4912 -0.1930 -0.2860 29613TIP3 H150348 6.189 3.868 8.512 -0.0344 -0.1387 0.3997 29613TIP3 H250349 6.041 3.901 8.507 0.1824 0.7244 -0.6170 29614TIP3 OH250350 4.770 1.635 3.213 0.0318 -0.6987 0.0937 29614TIP3 H150351 4.781 1.692 3.137 -0.1969 -2.5370 -1.3976 29614TIP3 H250352 4.830 1.562 3.198 -2.1135 -2.6070 0.1094 29615TIP3 OH250353 2.289 0.808 3.184 -0.0599 -0.6848 -0.9620 29615TIP3 H150354 2.305 0.764 3.101 -1.3174 -3.6995 0.2345 29615TIP3 H250355 2.206 0.772 3.214 0.1366 0.6423 1.4098 29616TIP3 OH250356 9.040 7.765 8.539 -0.3138 0.4641 -0.1741 29616TIP3 H150357 8.988 7.792 8.615 -0.7575 0.9584 -0.6469 29616TIP3 H250358 8.992 7.691 8.502 -0.6211 0.8465 -0.5432 29617TIP3 OH250359 10.279 12.006 0.725 -0.8100 -0.3711 0.3443 29617TIP3 H150360 10.254 12.062 0.799 -1.2104 -0.1554 0.0487 29617TIP3 H250361 10.332 11.936 0.765 -1.6311 -0.6685 0.9393 29618TIP3 OH250362 5.947 1.296 1.190 0.4132 0.2445 -0.0576 29618TIP3 H150363 6.010 1.311 1.260 0.6136 1.2363 -0.4332 29618TIP3 H250364 5.868 1.266 1.234 0.7232 0.2892 0.5345 29619TIP3 OH250365 1.649 4.277 10.746 -0.4074 0.1413 0.2595 29619TIP3 H150366 1.649 4.210 10.678 0.0747 0.4110 -0.0081 29619TIP3 H250367 1.666 4.359 10.700 2.5390 0.0274 0.9787 29620TIP3 OH250368 4.216 1.722 7.347 0.1925 0.1745 0.6172 29620TIP3 H150369 4.197 1.815 7.361 0.0510 0.4437 -1.1501 29620TIP3 H250370 4.262 1.695 7.427 1.0173 1.9717 0.7939 29621TIP3 OH250371 3.807 5.157 3.988 -0.0505 0.4855 0.4309 29621TIP3 H150372 3.726 5.166 4.038 -0.3159 1.6094 -0.1590 29621TIP3 H250373 3.856 5.088 4.033 0.0555 1.9232 2.7306 29622TIP3 OH250374 11.523 10.001 1.361 0.5200 0.0735 -0.2079 29622TIP3 H150375 11.523 9.964 1.449 2.0744 1.1797 0.3044 29622TIP3 H250376 11.450 10.063 1.361 -0.3210 -0.8862 -0.1599 29623TIP3 OH250377 8.821 1.243 9.511 -0.4134 -0.1277 -0.4377 29623TIP3 H150378 8.729 1.227 9.492 -0.3916 -1.9234 0.7000 29623TIP3 H250379 8.856 1.157 9.535 0.7612 0.9865 2.3267 29624TIP3 OH250380 1.453 0.646 9.325 0.0764 -0.5928 0.8172 29624TIP3 H150381 1.449 0.644 9.230 2.4626 0.6674 0.6193 29624TIP3 H250382 1.394 0.717 9.351 -1.2562 -1.4968 0.4140 29625TIP3 OH250383 5.357 4.703 1.565 -0.2652 0.1689 0.4386 29625TIP3 H150384 5.309 4.742 1.638 0.6155 1.0618 0.5737 29625TIP3 H250385 5.437 4.669 1.605 -0.5504 -0.8766 0.1469 29626TIP3 OH250386 1.160 3.690 8.658 0.2928 0.2720 -0.2097 29626TIP3 H150387 1.247 3.669 8.623 -0.2732 -1.3003 -0.7496 29626TIP3 H250388 1.118 3.605 8.671 -1.9925 0.9953 -2.1044 29627TIP3 OH250389 3.143 6.664 9.392 -0.3308 0.5762 0.2014 29627TIP3 H150390 3.119 6.673 9.484 1.4168 0.6859 0.6849 29627TIP3 H250391 3.097 6.585 9.363 -0.1901 0.0119 1.4319 29628TIP3 OH250392 10.740 1.741 10.178 0.1956 -0.3831 -0.3954 29628TIP3 H150393 10.779 1.709 10.259 2.3136 -0.0055 -1.2083 29628TIP3 H250394 10.808 1.729 10.112 -1.0098 0.5012 -1.8608 29629TIP3 OH250395 0.661 6.999 10.395 -0.3033 -0.0400 0.3348 29629TIP3 H150396 0.661 6.919 10.447 -0.1741 -0.3247 -0.1007 29629TIP3 H250397 0.749 7.005 10.358 -0.3312 0.2666 0.3085 29630TIP3 OH250398 6.953 11.037 0.107 -0.2147 0.2816 0.1896 29630TIP3 H150399 6.965 11.014 0.199 0.4952 -2.5286 -0.5047 29630TIP3 H250400 7.025 10.994 0.061 -0.9926 0.9279 -1.7906 29631TIP3 OH250401 10.719 0.601 2.426 0.1267 0.7817 -0.0598 29631TIP3 H150402 10.770 0.535 2.474 -0.1447 1.3384 1.0304 29631TIP3 H250403 10.758 0.602 2.339 -0.3029 -1.2898 -0.3106 29632TIP3 OH250404 9.881 9.573 7.582 -0.5690 -0.2932 0.3181 29632TIP3 H150405 9.842 9.510 7.643 -0.8473 -1.8389 -1.3901 29632TIP3 H250406 9.807 9.612 7.537 -0.3034 -0.8460 -0.6276 29633TIP3 OH250407 2.545 7.890 10.862 -0.0493 -0.3058 0.4640 29633TIP3 H150408 2.468 7.883 10.806 0.6503 -0.8842 -0.4499 29633TIP3 H250409 2.510 7.916 10.948 -1.1977 -0.0507 -0.0619 29634TIP3 OH250410 6.658 4.526 9.170 -0.0549 0.0191 -0.1778 29634TIP3 H150411 6.594 4.535 9.100 0.9640 1.8319 -0.9633 29634TIP3 H250412 6.658 4.433 9.192 -1.1079 -0.4186 -1.9060 29635TIP3 OH250413 2.397 1.942 4.171 -0.4139 -0.4892 -0.0326 29635TIP3 H150414 2.483 1.976 4.194 -0.5185 -0.0062 -0.3389 29635TIP3 H250415 2.415 1.862 4.122 -0.1464 -0.4394 -0.0165 29636TIP3 OH250416 2.999 5.127 8.958 0.3901 0.1488 0.5068 29636TIP3 H150417 3.056 5.050 8.958 0.4924 0.1980 -0.8483 29636TIP3 H250418 2.910 5.092 8.962 0.4474 -0.0306 0.2175 29637TIP3 OH250419 3.669 9.970 9.565 0.7014 -0.0987 0.2110 29637TIP3 H150420 3.615 9.935 9.635 -1.9112 0.1992 -1.4825 29637TIP3 H250421 3.639 10.060 9.554 1.6223 0.1221 -0.7558 29638TIP3 OH250422 11.501 4.918 0.274 -0.1290 -0.0903 -0.2424 29638TIP3 H150423 11.539 4.864 0.343 0.3011 0.2605 -0.2061 29638TIP3 H250424 11.575 4.944 0.220 -0.5059 -0.7206 -1.0999 29639TIP3 OH250425 11.869 5.188 0.032 -0.1468 -0.4573 0.0271 29639TIP3 H150426 11.918 5.161 11.022 -0.0453 0.1403 -0.1190 29639TIP3 H250427 11.860 5.283 0.023 -0.8512 -0.4926 0.3284 29640TIP3 OH250428 3.999 6.586 1.022 0.1535 0.3649 0.2740 29640TIP3 H150429 4.087 6.554 1.044 0.5184 0.9693 -0.2657 29640TIP3 H250430 3.953 6.508 0.989 -0.0030 -0.2818 1.8955 29641TIP3 OH250431 2.594 2.247 0.462 0.0299 -0.2230 -0.1487 29641TIP3 H150432 2.538 2.297 0.521 0.7490 -0.1038 0.4363 29641TIP3 H250433 2.583 2.156 0.491 1.6217 -0.0183 1.2644 29642TIP3 OH250434 3.239 8.605 9.377 0.9788 0.0242 -0.2277 29642TIP3 H150435 3.265 8.689 9.340 -0.7554 0.4453 -0.5684 29642TIP3 H250436 3.269 8.608 9.468 -0.5701 1.7580 0.2727 29643TIP3 OH250437 10.908 4.710 7.885 -0.5759 0.8068 -0.1375 29643TIP3 H150438 10.973 4.651 7.925 1.7678 3.5271 0.4077 29643TIP3 H250439 10.921 4.700 7.791 0.7180 1.3298 -0.0339 29644TIP3 OH250440 10.438 3.429 10.817 0.4499 0.2388 -0.3705 29644TIP3 H150441 10.389 3.505 10.850 -1.2916 -0.9584 -0.0571 29644TIP3 H250442 10.530 3.456 10.820 -0.1129 2.2637 -0.1192 29645TIP3 OH250443 10.132 1.875 10.207 0.3132 -0.7557 0.4917 29645TIP3 H150444 10.143 1.949 10.267 0.7679 2.1772 -2.9376 29645TIP3 H250445 10.046 1.840 10.228 0.9037 -0.6920 3.5566 29646TIP3 OH250446 7.502 5.230 10.754 0.2812 -0.4637 0.2096 29646TIP3 H150447 7.510 5.311 10.705 0.7932 -0.0954 0.8939 29646TIP3 H250448 7.425 5.242 10.809 -0.9011 -1.2654 -1.2040 29647TIP3 OH250449 4.410 1.092 8.538 -0.4201 -0.0571 0.3764 29647TIP3 H150450 4.321 1.122 8.556 -0.8852 -0.9763 -0.2612 29647TIP3 H250451 4.454 1.095 8.623 -0.6501 1.6584 0.4664 29648TIP3 OH250452 12.034 8.046 0.136 0.5371 0.1336 0.1952 29648TIP3 H150453 12.008 7.957 0.112 -1.4035 0.3848 1.1908 29648TIP3 H250454 12.127 8.038 0.157 0.2867 -1.8052 0.8198 29649TIP3 OH250455 11.475 3.012 0.850 -0.2106 -0.0790 0.2145 29649TIP3 H150456 11.427 3.039 0.772 0.4426 0.2891 -0.0690 29649TIP3 H250457 11.524 2.934 0.823 -1.1262 -0.8330 0.6804 29650TIP3 OH250458 0.272 10.592 7.952 -0.1921 0.1487 0.6568 29650TIP3 H150459 0.277 10.685 7.930 -0.6330 0.5362 2.0604 29650TIP3 H250460 0.355 10.555 7.923 0.2381 1.1199 0.6442 29651TIP3 OH250461 0.363 1.303 7.826 -0.4846 -0.1805 0.6872 29651TIP3 H150462 0.380 1.209 7.826 -1.3955 -0.3636 1.9237 29651TIP3 H250463 0.349 1.326 7.918 1.9783 1.6175 0.7124 29652TIP3 OH250464 0.058 1.670 8.400 0.2642 -0.4079 -0.2975 29652TIP3 H150465 0.023 1.739 8.343 2.7086 0.2691 -1.1019 29652TIP3 H250466 0.081 1.715 8.481 2.9537 0.0609 -1.2427 29653TIP3 OH250467 6.836 3.654 8.734 0.0325 0.2409 0.4844 29653TIP3 H150468 6.899 3.709 8.781 0.5774 0.5433 -0.5793 29653TIP3 H250469 6.843 3.569 8.776 -0.7909 0.9304 2.1288 29654TIP3 OH250470 10.695 11.488 3.094 -0.4839 -0.4169 0.3281 29654TIP3 H150471 10.738 11.449 3.019 -0.8297 -1.8454 0.8506 29654TIP3 H250472 10.766 11.517 3.151 -0.2205 -0.6385 0.1103 29655TIP3 OH250473 6.061 11.526 9.523 -0.4226 -0.1032 -0.4259 29655TIP3 H150474 6.070 11.542 9.617 0.5855 -1.1843 -0.3094 29655TIP3 H250475 5.967 11.515 9.510 -0.5406 -0.4088 0.5516 29656TIP3 OH250476 11.403 5.390 8.745 -0.5131 0.3159 0.1119 29656TIP3 H150477 11.368 5.305 8.716 -1.0668 0.5157 0.1931 29656TIP3 H250478 11.456 5.419 8.671 1.1260 -0.9074 0.7389 29657TIP3 OH250479 2.634 9.732 1.222 0.0781 0.2425 -0.3179 29657TIP3 H150480 2.606 9.811 1.269 2.0956 0.4243 0.7172 29657TIP3 H250481 2.576 9.664 1.255 -1.2402 1.1381 -0.6924 29658TIP3 OH250482 2.987 8.079 8.732 -0.0468 -0.2037 -0.1065 29658TIP3 H150483 3.034 7.997 8.747 1.7338 0.3856 -2.0979 29658TIP3 H250484 3.054 8.142 8.705 -1.5230 1.6166 0.2540 29659TIP3 OH250485 0.686 10.161 10.556 -0.2575 -0.4524 -0.2136 29659TIP3 H150486 0.666 10.241 10.509 -1.9156 -0.5427 0.2669 29659TIP3 H250487 0.771 10.134 10.523 -1.5012 -0.7806 -3.5585 29660TIP3 OH250488 5.287 9.395 11.032 1.2073 0.0377 -0.3580 29660TIP3 H150489 5.347 9.350 10.972 -0.2557 -0.2140 -1.6979 29660TIP3 H250490 5.245 9.462 10.979 0.3590 0.2701 0.5656 29661TIP3 OH250491 10.989 1.175 1.715 -0.0325 0.4947 -0.0016 29661TIP3 H150492 11.078 1.166 1.680 -0.4884 1.1656 -1.4032 29661TIP3 H250493 10.992 1.252 1.771 0.2089 0.7085 -0.3053 29662TIP3 OH250494 11.018 8.480 0.716 0.2911 -0.0139 -0.5944 29662TIP3 H150495 11.003 8.483 0.621 1.7725 1.2896 -0.8141 29662TIP3 H250496 11.008 8.570 0.745 -2.4306 -0.7104 0.9333 29663TIP3 OH250497 4.049 6.493 1.416 0.5360 -0.2172 -0.0477 29663TIP3 H150498 3.973 6.525 1.368 0.6904 -0.7261 -0.6426 29663TIP3 H250499 4.072 6.411 1.373 -1.2666 -2.4413 2.8229 29664TIP3 OH250500 9.846 10.832 9.078 -0.1277 0.1694 0.3515 29664TIP3 H150501 9.916 10.770 9.100 0.0737 0.7232 1.3468 29664TIP3 H250502 9.847 10.896 9.150 -1.0068 0.7458 -0.1268 29665TIP3 OH250503 5.048 9.606 10.905 0.2421 -0.3435 -0.0493 29665TIP3 H150504 4.956 9.624 10.921 0.3705 0.3017 -0.0023 29665TIP3 H250505 5.095 9.673 10.956 0.7000 0.2839 -1.2567 29666TIP3 OH250506 2.767 10.452 8.818 -0.1105 0.2133 -0.2236 29666TIP3 H150507 2.780 10.357 8.814 1.7403 0.4648 -0.9677 29666TIP3 H250508 2.805 10.478 8.901 -1.7781 0.1881 0.5968 29667TIP3 OH250509 0.785 12.112 10.730 -0.6408 -0.3741 0.1450 29667TIP3 H150510 0.860 12.165 10.701 -0.6557 -1.0130 -1.1365 29667TIP3 H250511 0.804 12.024 10.697 -1.3943 -0.8062 0.8449 29668TIP3 OH250512 10.590 9.330 1.957 0.1143 -0.3783 -0.3442 29668TIP3 H150513 10.533 9.302 1.885 -0.3897 -0.1362 -0.0491 29668TIP3 H250514 10.656 9.385 1.916 -0.5374 0.2717 -0.5479 29669TIP3 OH250515 2.962 2.345 1.952 -0.0901 0.5054 -0.5946 29669TIP3 H150516 2.964 2.403 1.876 1.3259 0.9260 -0.2691 29669TIP3 H250517 2.891 2.380 2.006 -1.2111 0.1113 -1.7595 29670TIP3 OH250518 9.173 10.435 1.099 -0.3606 -0.4454 0.2652 29670TIP3 H150519 9.169 10.528 1.077 0.8980 -0.3234 0.4655 29670TIP3 H250520 9.248 10.427 1.157 0.2535 -1.7638 -0.6532 29671TIP3 OH250521 10.093 2.750 8.624 0.6066 -0.0236 0.3455 29671TIP3 H150522 10.076 2.675 8.682 0.8634 -0.5276 -0.2163 29671TIP3 H250523 10.095 2.712 8.536 -2.4794 1.1151 -0.3253 29672TIP3 OH250524 3.244 3.692 1.784 -0.0178 -0.1416 -0.6660 29672TIP3 H150525 3.332 3.660 1.800 1.3583 1.8876 -3.4140 29672TIP3 H250526 3.216 3.729 1.868 1.5694 -1.1554 0.3444 29673TIP3 OH250527 12.026 5.993 1.462 0.3449 0.0837 0.1989 29673TIP3 H150528 12.088 6.004 1.535 0.8768 -0.5579 -0.1444 29673TIP3 H250529 12.017 6.081 1.426 -0.0801 0.4434 1.1606 29674TIP3 OH250530 3.896 7.154 0.634 -0.5031 0.6730 0.5057 29674TIP3 H150531 3.938 7.099 0.699 1.8677 1.4739 -0.2647 29674TIP3 H250532 3.805 7.124 0.633 0.1463 -1.5811 1.7825 29675TIP3 OH250533 12.054 11.974 7.989 -0.0090 -0.3916 -0.2131 29675TIP3 H150534 12.141 12.007 8.008 0.3917 -0.8487 -1.2267 29675TIP3 H250535 12.051 11.963 7.894 -1.7003 1.0729 -0.3999 29676TIP3 OH250536 3.165 11.007 4.031 0.6013 0.2261 -0.5333 29676TIP3 H150537 3.173 10.920 3.991 1.3922 -0.1015 0.3151 29676TIP3 H250538 3.103 10.995 4.103 2.4056 -0.1945 1.0278 29677TIP3 OH250539 11.613 1.002 2.000 -0.0147 -0.5060 0.2740 29677TIP3 H150540 11.622 0.926 2.057 0.1722 0.9448 2.2621 29677TIP3 H250541 11.519 1.011 1.985 -0.1031 -0.6521 0.7324 29678TIP3 OH250542 0.683 4.612 8.616 0.0189 -0.0256 0.1293 29678TIP3 H150543 0.687 4.541 8.552 -1.3023 -0.4732 0.5118 29678TIP3 H250544 0.678 4.692 8.564 2.1658 -0.1005 -0.3162 29679TIP3 OH250545 9.179 11.703 1.944 -0.6386 0.2490 0.4017 29679TIP3 H150546 9.216 11.623 1.906 -1.7910 -0.0025 -0.2476 29679TIP3 H250547 9.202 11.698 2.037 1.6061 0.5140 -0.0705 29680TIP3 OH250548 3.095 0.839 8.111 0.4542 -1.0701 0.0533 29680TIP3 H150549 3.046 0.921 8.116 1.8347 -0.2007 -0.4599 29680TIP3 H250550 3.133 0.837 8.024 4.0215 -0.0947 1.4008 29681TIP3 OH250551 5.966 3.042 10.949 0.1596 -0.4186 0.3647 29681TIP3 H150552 5.934 3.070 11.035 0.2859 1.3064 -0.1068 29681TIP3 H250553 6.048 2.996 10.968 0.9544 1.2075 1.1040 29682TIP3 OH250554 10.895 11.476 3.300 0.4231 -0.1332 0.0735 29682TIP3 H150555 10.991 11.473 3.308 0.4376 0.5621 0.2278 29682TIP3 H250556 10.864 11.446 3.386 0.5230 0.9688 0.5096 29683TIP3 OH250557 8.791 0.987 2.339 -0.6844 0.0753 0.3115 29683TIP3 H150558 8.817 0.921 2.275 -0.0011 -0.1869 0.8412 29683TIP3 H250559 8.762 0.936 2.415 -2.1124 0.3737 -0.0034 29684TIP3 OH250560 3.370 6.661 9.009 -0.2899 -0.1199 -0.0996 29684TIP3 H150561 3.291 6.711 8.990 0.5197 2.5794 2.8059 29684TIP3 H250562 3.345 6.570 8.994 -2.9658 0.8087 -2.1599 29685TIP3 OH250563 6.698 5.972 1.427 -0.5423 0.6956 -0.1079 29685TIP3 H150564 6.695 6.064 1.451 -1.5658 0.9180 -0.9670 29685TIP3 H250565 6.624 5.961 1.367 0.4625 -0.3442 -1.2073 29686TIP3 OH250566 11.175 9.954 3.092 0.2404 -0.2013 -0.4670 29686TIP3 H150567 11.185 9.990 3.180 1.2080 -1.5111 0.0083 29686TIP3 H250568 11.082 9.935 3.083 0.3202 -1.3267 0.8313 29687TIP3 OH250569 1.274 8.032 10.276 0.1178 0.5223 0.3772 29687TIP3 H150570 1.236 8.058 10.360 1.4745 -2.3023 2.0268 29687TIP3 H250571 1.202 8.042 10.213 -2.3047 -1.1364 2.6401 29688TIP3 OH250572 5.259 4.514 0.652 0.5413 -0.3422 0.2616 29688TIP3 H150573 5.353 4.530 0.651 0.6507 -0.9778 -0.1507 29688TIP3 H250574 5.237 4.491 0.562 -0.0934 0.2425 0.2580 29689TIP3 OH250575 11.188 4.570 7.981 0.2362 -0.2840 0.2871 29689TIP3 H150576 11.228 4.487 8.006 -0.7361 -0.0295 2.9846 29689TIP3 H250577 11.116 4.582 8.044 0.8703 2.9783 0.5331 29690TIP3 OH250578 1.947 3.359 1.427 0.1179 0.4911 0.2477 29690TIP3 H150579 1.941 3.398 1.514 0.4725 -1.6063 1.2743 29690TIP3 H250580 1.970 3.432 1.369 0.6588 1.7936 2.0204 29691TIP3 OH250581 6.182 0.389 8.762 0.1576 -0.2920 0.2517 29691TIP3 H150582 6.277 0.383 8.752 0.4297 0.9658 1.7430 29691TIP3 H250583 6.164 0.340 8.842 -0.3444 0.1251 0.3970 29692TIP3 OH250584 8.719 0.478 3.565 -0.2140 -0.2447 0.5028 29692TIP3 H150585 8.757 0.406 3.515 -1.6375 -1.5657 1.2439 29692TIP3 H250586 8.794 0.529 3.595 0.7494 -0.4286 -1.4618 29693TIP3 OH250587 0.361 11.406 2.603 0.1610 0.0364 0.5015 29693TIP3 H150588 0.339 11.495 2.630 -1.5077 -0.4298 0.7521 29693TIP3 H250589 0.348 11.353 2.682 -0.2977 -0.6518 -0.0313 29694TIP3 OH250590 7.401 2.385 4.402 0.2374 0.8938 -0.2586 29694TIP3 H150591 7.477 2.432 4.436 0.5806 -0.7283 1.3947 29694TIP3 H250592 7.345 2.371 4.479 -0.9201 0.5791 -1.1311 29695TIP3 OH250593 0.874 10.259 7.882 -0.0126 -0.6020 0.2844 29695TIP3 H150594 0.832 10.281 7.966 -0.3152 -0.4445 0.0923 29695TIP3 H250595 0.964 10.239 7.906 -0.2322 -1.0850 0.7200 29696TIP3 OH250596 8.352 6.128 0.496 0.0767 -0.6528 0.2861 29696TIP3 H150597 8.351 6.066 0.424 -0.9031 2.1493 -2.3179 29696TIP3 H250598 8.439 6.119 0.535 0.2108 -3.0594 -0.4239 29697TIP3 OH250599 2.908 1.904 10.677 0.0755 -0.3893 0.1083 29697TIP3 H150600 2.830 1.959 10.668 0.7100 0.6197 0.6877 29697TIP3 H250601 2.893 1.855 10.759 -1.9658 -3.5640 -1.9342 29698TIP3 OH250602 8.867 9.857 9.163 0.1966 -0.0541 -0.2205 29698TIP3 H150603 8.834 9.826 9.247 0.0202 -2.3755 -1.0903 29698TIP3 H250604 8.961 9.870 9.178 0.8657 -3.6269 -0.3720 29699TIP3 OH250605 7.205 10.141 2.171 0.2000 -0.1555 -0.1879 29699TIP3 H150606 7.176 10.052 2.194 1.6405 -0.6109 -0.0037 29699TIP3 H250607 7.200 10.190 2.254 -1.2648 0.1588 -0.4328 29700TIP3 OH250608 5.595 5.084 3.346 0.1914 0.2068 -0.9469 29700TIP3 H150609 5.527 5.149 3.363 -0.5175 -1.2916 3.1409 29700TIP3 H250610 5.564 5.037 3.268 -1.5758 1.8351 -1.3160 29701TIP3 OH250611 11.943 3.967 7.859 0.1648 -0.1438 0.6171 29701TIP3 H150612 12.002 3.966 7.934 0.4644 -1.7796 0.3969 29701TIP3 H250613 11.965 4.047 7.812 -2.3359 2.8165 3.9992 29702TIP3 OH250614 8.151 8.365 0.844 0.0650 0.4976 -0.0120 29702TIP3 H150615 8.217 8.312 0.888 0.1211 1.4494 1.0808 29702TIP3 H250616 8.189 8.453 0.840 -0.5477 0.7445 -0.6768 29703TIP3 OH250617 11.869 0.976 10.376 -0.0457 0.6465 -0.1597 29703TIP3 H150618 11.931 0.909 10.406 0.7768 0.6531 -1.7175 29703TIP3 H250619 11.823 0.934 10.303 -0.5984 1.2667 -0.1697 29704TIP3 OH250620 6.487 7.449 8.716 0.1797 0.0599 -0.4099 29704TIP3 H150621 6.459 7.389 8.647 0.6259 -0.5130 -0.0985 29704TIP3 H250622 6.583 7.445 8.714 0.1919 -0.4328 0.6410 29705TIP3 OH250623 3.002 1.382 8.790 0.2345 0.2493 0.4422 29705TIP3 H150624 3.082 1.363 8.839 1.8798 2.4491 -1.1443 29705TIP3 H250625 3.021 1.354 8.700 -0.7732 0.7582 0.0478 29706TIP3 OH250626 1.864 3.676 2.740 0.0744 -0.1567 -0.5551 29706TIP3 H150627 1.777 3.668 2.780 0.3879 0.8165 0.3912 29706TIP3 H250628 1.877 3.770 2.730 0.7369 -0.3225 -1.3644 29707TIP3 OH250629 12.126 6.938 0.998 0.3820 -0.1702 -0.3813 29707TIP3 H150630 12.116 6.846 0.975 -1.0891 0.2707 -1.6941 29707TIP3 H250631 12.113 6.985 0.915 0.0872 1.2513 0.4325 29708TIP3 OH250632 2.469 0.403 3.230 0.0387 1.1290 -0.2620 29708TIP3 H150633 2.470 0.481 3.285 1.2147 0.2230 1.0751 29708TIP3 H250634 2.555 0.403 3.187 0.1150 0.4757 -0.1185 29709TIP3 OH250635 8.339 7.354 9.021 -0.0784 -0.6134 0.1795 29709TIP3 H150636 8.270 7.364 9.086 0.0829 -1.4147 0.4951 29709TIP3 H250637 8.367 7.263 9.031 0.8234 -0.3810 -0.1365 29710TIP3 OH250638 0.560 7.941 1.824 -0.0040 0.4966 0.5747 29710TIP3 H150639 0.512 7.920 1.744 -0.3092 3.2258 -0.0565 29710TIP3 H250640 0.647 7.904 1.810 -0.8616 -1.5277 0.2612 29711TIP3 OH250641 0.792 2.574 1.729 -0.0610 -0.1539 0.2532 29711TIP3 H150642 0.750 2.538 1.650 -3.3376 1.8391 0.8805 29711TIP3 H250643 0.737 2.542 1.801 1.2012 0.3445 1.4732 29712TIP3 OH250644 12.032 2.699 2.154 -0.5811 -0.4190 0.2444 29712TIP3 H150645 12.026 2.794 2.142 -1.4445 -0.4084 0.6939 29712TIP3 H250646 12.078 2.668 2.076 1.5999 0.5928 1.0347 29713TIP3 OH250647 10.796 2.754 3.164 -0.0544 0.6060 -0.3974 29713TIP3 H150648 10.842 2.749 3.248 1.1578 -2.3386 -1.1055 29713TIP3 H250649 10.773 2.846 3.154 1.7263 1.4156 2.1331 29714TIP3 OH250650 1.038 9.522 8.799 0.1253 -0.2993 -0.1865 29714TIP3 H150651 1.001 9.463 8.733 -0.7666 0.6874 -0.5869 29714TIP3 H250652 0.972 9.525 8.869 0.0521 0.4138 -0.2832 29715TIP3 OH250653 7.639 0.693 0.821 -0.0886 0.3694 0.8986 29715TIP3 H150654 7.723 0.682 0.778 0.0396 -0.6432 1.3886 29715TIP3 H250655 7.655 0.760 0.888 0.1148 0.7696 0.4534 29716TIP3 OH250656 10.074 4.046 3.742 -0.1010 0.2392 0.8293 29716TIP3 H150657 10.020 4.124 3.736 1.1783 1.2765 2.1755 29716TIP3 H250658 10.038 3.997 3.815 -0.5850 -0.2119 0.3041 29717TIP3 OH250659 1.616 6.140 3.161 -0.2149 -0.7498 -0.4136 29717TIP3 H150660 1.647 6.208 3.221 -0.4905 -1.0580 0.0836 29717TIP3 H250661 1.612 6.061 3.215 -3.4492 -0.4122 0.0224 29718TIP3 OH250662 7.230 5.490 8.923 -0.0105 -1.0379 0.1071 29718TIP3 H150663 7.161 5.554 8.907 1.1529 0.4837 0.9374 29718TIP3 H250664 7.308 5.526 8.881 0.6421 -1.9739 0.4589 29719TIP3 OH250665 8.892 2.662 10.087 -0.1020 0.8275 -0.2784 29719TIP3 H150666 8.895 2.597 10.017 0.6535 0.4928 0.0512 29719TIP3 H250667 8.963 2.722 10.066 -0.9429 1.6942 -0.7056 29720TIP3 OH250668 4.394 3.176 1.619 -0.3019 -0.1927 -1.2287 29720TIP3 H150669 4.309 3.163 1.579 -0.3165 -0.7847 -1.0245 29720TIP3 H250670 4.382 3.249 1.680 -1.1578 -1.4253 0.1548 29721TIP3 OH250671 11.040 3.687 3.697 0.0473 0.6076 -0.1455 29721TIP3 H150672 10.984 3.723 3.767 0.8323 1.7840 -0.1054 29721TIP3 H250673 11.102 3.756 3.678 0.9561 -0.3661 -0.8093 29722TIP3 OH250674 4.087 7.805 0.959 0.1684 0.2054 0.6545 29722TIP3 H150675 4.180 7.787 0.973 0.5070 0.3634 -1.2045 29722TIP3 H250676 4.060 7.853 1.037 1.7648 0.5608 1.0155 29723TIP3 OH250677 9.993 8.598 9.331 0.0456 0.7706 -0.6432 29723TIP3 H150678 9.998 8.510 9.368 -2.0681 -0.0139 -2.0598 29723TIP3 H250679 10.083 8.617 9.303 0.2047 -1.9204 -2.3663 29724TIP3 OH250680 5.790 11.021 2.442 -0.6718 -0.3953 -0.1099 29724TIP3 H150681 5.773 11.111 2.472 -1.7122 -0.9462 1.0296 29724TIP3 H250682 5.827 10.977 2.518 -1.5800 -1.3211 -0.1797 29725TIP3 OH250683 6.561 5.505 10.290 -0.0969 -0.2732 0.2820 29725TIP3 H150684 6.478 5.461 10.273 -0.4589 0.5989 -0.2537 29725TIP3 H250685 6.627 5.442 10.262 -0.6374 0.1020 -2.0363 29726TIP3 OH250686 10.893 6.142 2.142 0.4631 0.3361 0.0224 29726TIP3 H150687 10.920 6.051 2.156 2.7890 1.2279 2.1955 29726TIP3 H250688 10.883 6.177 2.231 -2.7418 1.6256 -0.7459 29727TIP3 OH250689 2.479 2.892 10.029 0.3194 -0.2593 0.3495 29727TIP3 H150690 2.443 2.839 9.958 0.5193 -0.8196 0.6571 29727TIP3 H250691 2.428 2.867 10.106 -0.3421 0.8230 0.2969 29728TIP3 OH250692 11.353 10.165 8.177 -0.8395 0.1615 -0.1787 29728TIP3 H150693 11.289 10.128 8.116 -1.0681 0.7449 -0.2986 29728TIP3 H250694 11.407 10.223 8.124 0.2816 -0.8843 -0.2342 29729TIP3 OH250695 4.224 4.627 9.063 -0.1659 0.1396 -0.0023 29729TIP3 H150696 4.317 4.626 9.086 -0.2158 -0.6813 0.2201 29729TIP3 H250697 4.195 4.537 9.080 -1.2264 0.6173 0.8211 29730TIP3 OH250698 2.048 7.419 7.383 -0.3691 -0.3983 -0.1148 29730TIP3 H150699 1.989 7.357 7.342 1.4869 -1.6424 -1.0657 29730TIP3 H250700 2.056 7.491 7.319 -0.4527 -0.4787 -0.2147 29731TIP3 OH250701 11.019 3.427 10.450 0.3139 -0.0191 0.0697 29731TIP3 H150702 10.959 3.478 10.395 1.0854 0.4287 -0.3736 29731TIP3 H250703 11.097 3.417 10.397 1.2240 0.7324 1.2033 29732TIP3 OH250704 7.203 6.197 9.724 -0.2063 -0.1372 -0.2648 29732TIP3 H150705 7.197 6.237 9.637 0.1757 -0.2915 -0.3615 29732TIP3 H250706 7.294 6.171 9.733 -0.6920 -2.1662 -0.7292 29733TIP3 OH250707 1.237 6.989 1.422 0.0561 -0.7543 -0.2032 29733TIP3 H150708 1.143 6.981 1.438 0.0368 -1.1534 -0.5087 29733TIP3 H250709 1.259 7.077 1.453 -0.2774 -0.9312 0.5402 29734TIP3 OH250710 11.508 1.584 3.204 -0.1614 0.2948 -0.8663 29734TIP3 H150711 11.575 1.653 3.205 1.0174 -0.7668 1.2016 29734TIP3 H250712 11.557 1.503 3.190 -0.6572 -0.7027 2.2566 29735TIP3 OH250713 11.118 9.130 7.037 -0.0730 0.6210 1.0328 29735TIP3 H150714 11.174 9.208 7.039 -0.0708 0.6214 0.9428 29735TIP3 H250715 11.151 9.075 7.107 0.5858 0.2403 0.4293 29736TIP3 OH250716 1.808 4.538 8.271 0.4541 -0.1941 1.1147 29736TIP3 H150717 1.740 4.484 8.231 0.0781 1.3494 -0.4132 29736TIP3 H250718 1.767 4.574 8.349 -0.0344 -0.3294 0.9232 29737TIP3 OH250719 1.050 6.560 1.128 -0.5817 0.6522 -0.7548 29737TIP3 H150720 1.145 6.556 1.140 -0.6679 -0.0410 -0.2870 29737TIP3 H250721 1.029 6.481 1.077 -0.8896 0.8861 -0.9954 29738TIP3 OH250722 4.621 7.664 7.402 -0.7752 0.3971 -0.2157 29738TIP3 H150723 4.716 7.651 7.408 -0.9173 0.0120 2.4007 29738TIP3 H250724 4.607 7.753 7.434 -1.4069 -0.3183 1.6705 29739TIP3 OH250725 11.497 11.517 1.534 0.7671 -0.0156 0.1660 29739TIP3 H150726 11.501 11.584 1.465 -1.5551 -1.1776 -1.2401 29739TIP3 H250727 11.425 11.545 1.590 -0.3705 -1.3546 -0.5544 29740TIP3 OH250728 9.069 3.065 9.708 -0.8308 -0.3691 0.3842 29740TIP3 H150729 9.050 3.129 9.639 -1.0985 0.6562 1.3705 29740TIP3 H250730 9.076 2.982 9.662 -0.5762 0.3439 -0.9337 29741TIP3 OH250731 9.839 2.816 1.941 -0.1150 0.0254 -0.2109 29741TIP3 H150732 9.853 2.724 1.916 -1.9604 -0.4065 0.1625 29741TIP3 H250733 9.918 2.840 1.989 0.3391 -1.4210 -0.1723 29742TIP3 OH250734 3.121 3.646 2.655 -0.1606 -0.2604 0.2237 29742TIP3 H150735 3.088 3.732 2.630 0.1352 -0.6577 -1.6998 29742TIP3 H250736 3.207 3.640 2.613 0.4320 -0.9688 1.4825 29743TIP3 OH250737 0.131 9.610 8.883 -0.4110 0.2695 -0.2694 29743TIP3 H150738 0.152 9.538 8.823 -2.1619 1.2879 -2.2190 29743TIP3 H250739 0.038 9.626 8.870 -0.3548 2.0038 1.1294 29744TIP3 OH250740 10.615 8.225 10.833 -0.5373 -0.3248 -0.0113 29744TIP3 H150741 10.581 8.233 10.744 1.6247 -2.7853 -1.2075 29744TIP3 H250742 10.624 8.130 10.846 -1.0037 -0.0300 2.9398 29745TIP3 OH250743 9.319 11.847 9.005 0.0984 -0.7758 0.4288 29745TIP3 H150744 9.239 11.889 8.972 0.7234 -1.0450 -1.5743 29745TIP3 H250745 9.378 11.920 9.024 1.2640 -0.5712 -3.2466 29746TIP3 OH250746 10.802 4.285 3.250 -0.2086 0.0930 -0.3360 29746TIP3 H150747 10.830 4.227 3.179 -1.8376 -0.3277 -0.6626 29746TIP3 H250748 10.747 4.231 3.306 1.7867 0.1486 1.8501 29747TIP3 OH250749 11.286 4.242 1.475 0.8168 -0.1270 0.2552 29747TIP3 H150750 11.257 4.213 1.562 1.1335 -0.4125 0.2692 29747TIP3 H250751 11.207 4.278 1.434 0.0449 -2.2495 -0.2912 29748TIP3 OH250752 10.472 3.195 7.840 0.3539 -0.3163 0.3191 29748TIP3 H150753 10.386 3.234 7.829 -0.3158 -2.1755 -1.7396 29748TIP3 H250754 10.466 3.146 7.922 -1.1073 -1.6356 -0.5179 29749TIP3 OH250755 6.214 2.979 0.583 -0.1680 -0.1422 -0.4961 29749TIP3 H150756 6.216 2.932 0.666 -0.7265 0.3729 -0.1879 29749TIP3 H250757 6.245 3.067 0.604 -1.7076 0.4353 -0.5245 29750TIP3 OH250758 6.705 3.751 0.640 0.3781 0.0128 -0.0855 29750TIP3 H150759 6.730 3.754 0.548 -1.4563 2.6769 -0.6084 29750TIP3 H250760 6.787 3.740 0.688 1.5313 0.1455 -1.9565 29751TIP3 OH250761 0.032 9.751 1.086 0.4931 0.1733 0.0090 29751TIP3 H150762 0.102 9.688 1.072 -0.7103 -0.9229 -1.4204 29751TIP3 H250763 0.032 9.806 1.008 0.9714 1.4442 0.8603 29752TIP3 OH250764 7.136 3.567 1.297 0.2723 -0.5271 0.2062 29752TIP3 H150765 7.045 3.570 1.268 -0.6961 -0.6424 2.8846 29752TIP3 H250766 7.182 3.518 1.229 -2.2084 -2.6773 -0.0635 29753TIP3 OH250767 8.442 0.670 3.091 0.0907 0.0592 -0.6894 29753TIP3 H150768 8.363 0.713 3.122 0.3432 0.8393 -1.0882 29753TIP3 H250769 8.513 0.728 3.118 0.7205 -1.5065 1.2388 29754TIP3 OH250770 8.956 0.816 1.905 -0.1044 0.1995 -0.3177 29754TIP3 H150771 9.047 0.815 1.936 -0.0122 -0.6335 -0.5791 29754TIP3 H250772 8.961 0.857 1.819 -0.0158 0.4059 -0.2146 29755TIP3 OH250773 7.186 7.730 0.253 0.4659 0.3075 -0.1963 29755TIP3 H150774 7.249 7.799 0.236 -1.2984 1.8245 -0.9623 29755TIP3 H250775 7.122 7.737 0.183 -1.0381 -0.5606 1.0073 29756TIP3 OH250776 3.723 9.267 10.476 -0.5489 -0.0945 0.1444 29756TIP3 H150777 3.779 9.222 10.412 -0.9659 0.5583 -0.6903 29756TIP3 H250778 3.781 9.283 10.550 0.7211 1.5586 -1.1236 29757TIP3 OH250779 9.747 7.736 2.334 -0.1576 -0.7198 0.2804 29757TIP3 H150780 9.820 7.716 2.392 0.0485 -1.4816 -0.2231 29757TIP3 H250781 9.683 7.666 2.350 -1.3666 0.6271 1.6425 29758TIP3 OH250782 1.204 0.273 0.157 -0.0743 0.4406 0.4657 29758TIP3 H150783 1.129 0.315 0.115 1.3832 2.1832 -0.5445 29758TIP3 H250784 1.231 0.204 0.097 -2.0361 -1.6358 1.7944 29759TIP3 OH250785 1.589 5.100 1.831 0.5384 -0.6653 0.1649 29759TIP3 H150786 1.634 5.037 1.774 -0.0679 -2.0692 1.1763 29759TIP3 H250787 1.657 5.132 1.890 0.7957 -0.5623 -0.1820 29760TIP3 OH250788 1.525 11.194 1.893 0.0398 0.2300 -0.3824 29760TIP3 H150789 1.482 11.273 1.860 -1.9425 -0.4327 0.4068 29760TIP3 H250790 1.464 11.124 1.871 1.4674 -0.9974 -0.5112 29761TIP3 OH250791 1.389 4.535 1.872 0.0181 0.4422 -0.1225 29761TIP3 H150792 1.438 4.463 1.832 -0.0515 0.5222 -0.3566 29761TIP3 H250793 1.327 4.562 1.804 -1.0218 -0.2900 0.5070 29762TIP3 OH250794 0.271 2.058 0.881 0.1908 -0.2461 0.1103 29762TIP3 H150795 0.182 2.025 0.897 0.6982 -2.2823 -0.9783 29762TIP3 H250796 0.263 2.111 0.802 -0.5083 1.8865 1.5178 29763TIP3 OH250797 8.137 0.277 8.761 0.0981 -0.3546 0.4177 29763TIP3 H150798 8.085 0.320 8.829 -3.0930 -0.6917 -1.5820 29763TIP3 H250799 8.177 0.350 8.714 0.5742 -0.0047 1.3333 29764TIP3 OH250800 6.965 10.118 9.720 -0.0638 -0.0499 -0.1483 29764TIP3 H150801 6.986 10.211 9.730 -1.4851 0.3043 -0.3173 29764TIP3 H250802 7.048 10.077 9.694 0.3909 1.3067 -0.9176 29765TIP3 OH250803 9.637 9.268 1.799 -0.6085 1.2388 -0.0933 29765TIP3 H150804 9.707 9.245 1.860 -1.0136 1.1708 0.3526 29765TIP3 H250805 9.659 9.221 1.719 -1.3593 -0.6493 0.7516 29766TIP3 OH250806 11.814 8.965 10.113 0.7109 0.8871 -0.2544 29766TIP3 H150807 11.805 8.942 10.020 -3.8901 1.1740 -0.1110 29766TIP3 H250808 11.747 8.913 10.156 1.3441 2.2919 2.6273 29767TIP3 OH250809 3.392 2.926 0.162 0.1795 0.1887 0.6133 29767TIP3 H150810 3.381 2.938 0.068 1.4020 1.1237 0.5613 29767TIP3 H250811 3.303 2.926 0.197 -0.2865 -0.0868 -0.5229 29768TIP3 OH250812 7.039 1.767 10.658 -0.7165 -0.4073 0.0102 29768TIP3 H150813 6.974 1.738 10.722 -0.7649 1.8509 1.0803 29768TIP3 H250814 7.097 1.824 10.708 0.3094 -0.0026 -1.5896 29769TIP3 OH250815 5.472 0.534 0.628 0.3140 0.1272 0.1764 29769TIP3 H150816 5.395 0.569 0.673 1.3688 2.9400 -0.0113 29769TIP3 H250817 5.531 0.507 0.698 -0.0863 -0.2947 0.3552 29770TIP3 OH250818 2.827 8.999 10.229 -0.3700 0.1730 1.0931 29770TIP3 H150819 2.810 9.055 10.305 -2.0418 -1.9964 2.4412 29770TIP3 H250820 2.887 8.932 10.262 -1.5805 -1.1394 0.7250 29771TIP3 OH250821 7.566 8.225 8.186 -0.2754 0.2297 -0.2706 29771TIP3 H150822 7.580 8.244 8.279 -1.3109 1.6814 -0.3817 29771TIP3 H250823 7.636 8.164 8.164 1.2521 1.4473 0.9550 29772TIP3 OH250824 1.909 4.444 3.102 0.5313 -0.3102 0.8954 29772TIP3 H150825 1.935 4.533 3.082 -0.4275 -0.5241 -1.8077 29772TIP3 H250826 1.976 4.411 3.162 2.5191 1.3164 -0.3052 29773TIP3 OH250827 9.571 1.639 2.164 -0.3676 -0.0569 0.2964 29773TIP3 H150828 9.603 1.548 2.159 -0.7999 -0.1965 -0.0192 29773TIP3 H250829 9.650 1.691 2.178 -0.2955 -0.6327 2.4147 29774TIP3 OH250830 9.138 8.939 9.171 -0.2640 0.1133 0.4323 29774TIP3 H150831 9.216 8.968 9.124 1.2115 -3.0469 0.6608 29774TIP3 H250832 9.074 8.922 9.103 0.8402 -1.5616 -0.2475 29775TIP3 OH250833 8.878 0.900 9.507 0.1836 -0.1311 -0.2471 29775TIP3 H150834 8.809 0.836 9.524 0.9353 -0.5235 1.5814 29775TIP3 H250835 8.862 0.930 9.417 -3.1328 0.8025 0.5440 29776TIP3 OH250836 10.669 1.107 9.251 0.7347 -0.2181 0.0253 29776TIP3 H150837 10.601 1.104 9.318 1.5475 -1.3146 0.8599 29776TIP3 H250838 10.633 1.161 9.181 -1.2316 -1.2722 0.1481 29777TIP3 OH250839 2.404 1.255 1.458 -0.2185 0.1230 0.4218 29777TIP3 H150840 2.459 1.321 1.503 -2.4600 2.6167 -0.2535 29777TIP3 H250841 2.346 1.223 1.527 -0.1189 -0.0573 0.4226 29778TIP3 OH250842 1.003 5.973 1.829 0.5795 -0.8232 0.8327 29778TIP3 H150843 0.967 5.984 1.741 -1.5194 -0.7323 1.6253 29778TIP3 H250844 1.062 6.047 1.841 0.8145 -0.7884 -0.4556 29779TIP3 OH250845 6.623 4.072 7.897 0.0881 0.2212 -0.1348 29779TIP3 H150846 6.576 3.988 7.891 0.5971 -0.2140 1.5801 29779TIP3 H250847 6.715 4.048 7.893 0.3698 0.3151 3.1561 29780TIP3 OH250848 2.975 5.471 0.981 -0.6010 0.4397 -0.0443 29780TIP3 H150849 2.949 5.482 0.890 -1.3384 -0.0261 0.1016 29780TIP3 H250850 3.056 5.520 0.989 -0.5679 0.5421 -0.9349 29781TIP3 OH250851 3.293 6.828 1.113 0.0159 0.1817 -0.5479 29781TIP3 H150852 3.301 6.913 1.070 -0.7029 0.7159 0.3448 29781TIP3 H250853 3.203 6.800 1.095 -0.2700 0.3798 0.5333 29782TIP3 OH250854 11.747 6.765 9.301 -0.1946 -0.3081 -0.6469 29782TIP3 H150855 11.730 6.815 9.381 0.8655 -3.0276 1.4244 29782TIP3 H250856 11.671 6.784 9.246 -1.8727 0.3887 1.7018 29783TIP3 OH250857 7.427 10.384 7.903 -0.2895 -0.4860 -0.5165 29783TIP3 H150858 7.429 10.463 7.849 0.8211 1.1562 1.7791 29783TIP3 H250859 7.346 10.339 7.877 -1.7322 2.1533 -0.8820 29784TIP3 OH250860 11.537 2.727 2.622 -0.2403 0.5851 -0.1520 29784TIP3 H150861 11.614 2.670 2.626 -1.0277 -0.4650 3.1102 29784TIP3 H250862 11.479 2.686 2.558 1.7061 1.2532 -2.4697 29785TIP3 OH250863 2.258 6.977 8.937 -0.2310 0.3092 -0.5680 29785TIP3 H150864 2.228 6.894 8.902 0.2769 0.6762 -1.9202 29785TIP3 H250865 2.353 6.976 8.925 -0.2104 1.0544 -0.5300 29786TIP3 OH250866 2.204 5.700 10.493 -0.4492 0.5624 -0.1446 29786TIP3 H150867 2.160 5.649 10.560 -2.3001 1.5272 -0.5604 29786TIP3 H250868 2.216 5.787 10.532 1.4684 0.2429 0.0823 29787TIP3 OH250869 10.948 0.865 2.966 0.2894 0.0258 0.2457 29787TIP3 H150870 11.005 0.884 2.892 0.1717 -0.4847 0.0196 29787TIP3 H250871 10.978 0.779 2.997 -1.3313 -0.9665 -0.8241 29788TIP3 OH250872 10.887 6.179 10.109 0.1880 0.0205 -0.5314 29788TIP3 H150873 10.806 6.129 10.124 -0.0004 0.3937 -0.2984 29788TIP3 H250874 10.941 6.161 10.186 0.6789 -0.8959 -1.0669 29789TIP3 OH250875 6.196 5.087 3.324 -0.0511 0.4050 0.2431 29789TIP3 H150876 6.263 5.021 3.310 -0.0319 0.6383 -0.8244 29789TIP3 H250877 6.208 5.150 3.253 -0.7923 0.9621 0.5869 29790TIP3 OH250878 11.570 0.074 10.714 0.2417 0.2511 -0.2341 29790TIP3 H150879 11.562 0.016 10.638 0.8855 -0.4696 0.2310 29790TIP3 H250880 11.485 0.116 10.721 -0.0885 -0.2869 -0.8657 29791TIP3 OH250881 7.598 10.343 8.238 -0.6747 0.2454 -0.2075 29791TIP3 H150882 7.684 10.305 8.221 -0.5519 0.1413 0.5977 29791TIP3 H250883 7.590 10.343 8.334 -2.7259 -2.3937 -0.2603 29792TIP3 OH250884 11.204 2.492 1.115 0.7403 -0.1283 -0.0125 29792TIP3 H150885 11.154 2.411 1.107 0.3817 0.0006 0.7756 29792TIP3 H250886 11.138 2.560 1.127 1.0888 -0.0342 1.6818 29793TIP3 OH250887 9.936 2.895 9.886 0.0914 0.6391 0.2921 29793TIP3 H150888 9.964 2.817 9.838 1.3412 0.3507 1.4304 29793TIP3 H250889 9.981 2.888 9.971 -0.6649 2.0265 0.8316 29794TIP3 OH250890 4.661 3.913 3.037 0.4261 0.1257 0.1607 29794TIP3 H150891 4.585 3.858 3.052 -0.1110 0.8703 0.2190 29794TIP3 H250892 4.627 4.003 3.041 1.3450 0.4716 0.4249 29795TIP3 OH250893 9.944 2.338 8.109 0.0136 0.0447 0.2699 29795TIP3 H150894 9.910 2.402 8.047 0.1494 0.6912 0.8490 29795TIP3 H250895 10.001 2.281 8.058 -0.0838 0.4045 -0.2384 29796TIP3 OH250896 1.009 11.787 9.822 0.0633 0.7147 -0.2386 29796TIP3 H150897 1.041 11.876 9.805 0.2013 0.7422 0.1732 29796TIP3 H250898 0.962 11.794 9.905 -1.3373 0.7547 -0.9960 29797TIP3 OH250899 0.480 2.673 1.353 -0.0420 -0.1200 0.4531 29797TIP3 H150900 0.506 2.601 1.410 0.2836 -0.2702 0.1214 29797TIP3 H250901 0.446 2.629 1.274 -1.3275 0.0677 0.8775 29798TIP3 OH250902 10.758 8.312 2.100 -0.0727 0.2349 -0.8063 29798TIP3 H150903 10.854 8.313 2.102 -0.0770 1.0146 1.1552 29798TIP3 H250904 10.735 8.398 2.065 -0.1060 -0.4915 -2.7090 29799TIP3 OH250905 0.298 8.373 11.016 0.4221 0.3691 0.4421 29799TIP3 H150906 0.306 8.317 10.939 0.5461 1.1234 -0.1096 29799TIP3 H250907 0.385 8.371 11.056 1.6256 3.0600 -1.6713 29800TIP3 OH250908 9.823 0.093 10.669 -0.1788 0.3467 0.6246 29800TIP3 H150909 9.819 0.002 10.642 -2.0045 -0.1081 2.1543 29800TIP3 H250910 9.862 0.091 10.757 -1.2021 0.8730 1.1200 29801TIP3 OH250911 1.947 9.357 7.667 0.6026 -0.5834 -0.7634 29801TIP3 H150912 2.010 9.390 7.603 -0.0094 -0.6204 -1.3906 29801TIP3 H250913 1.879 9.424 7.670 0.3982 -0.8032 -0.4895 29802TIP3 OH250914 9.692 11.760 10.744 0.1518 0.4881 -0.4748 29802TIP3 H150915 9.742 11.683 10.770 -0.4952 0.3178 0.3176 29802TIP3 H250916 9.627 11.727 10.682 -0.0839 0.3956 -0.1836 29803TIP3 OH250917 11.745 8.673 10.528 0.1109 -0.0371 -0.1463 29803TIP3 H150918 11.762 8.605 10.593 0.5208 0.4764 0.2905 29803TIP3 H250919 11.824 8.728 10.529 -0.1691 0.3854 -0.5742 29804TIP3 OH250920 11.694 8.701 0.169 -0.0055 0.4179 -0.2987 29804TIP3 H150921 11.665 8.780 0.123 -1.0051 0.2753 0.0493 29804TIP3 H250922 11.750 8.656 0.106 1.5269 1.9427 -0.1168 29805TIP3 OH250923 11.261 10.953 0.011 0.2269 -0.3340 -0.2463 29805TIP3 H150924 11.179 11.002 0.020 0.0005 -0.6686 -0.4745 29805TIP3 H250925 11.317 10.986 0.082 -0.7783 -1.4564 1.1258 29806TIP3 OH250926 8.739 11.724 9.316 0.4218 -0.7151 0.1880 29806TIP3 H150927 8.775 11.639 9.340 0.1401 -0.6456 0.8949 29806TIP3 H250928 8.690 11.752 9.393 -0.0985 -0.2410 -0.3046 29807TIP3 OH250929 7.321 10.287 8.297 -0.1682 0.0675 0.3037 29807TIP3 H150930 7.254 10.276 8.230 -1.0399 -0.6817 1.2822 29807TIP3 H250931 7.367 10.367 8.271 -1.0197 0.2478 -0.7239 29808TIP3 OH250932 6.185 3.984 9.609 0.0174 -0.4435 -0.3542 29808TIP3 H150933 6.205 4.057 9.667 -2.1331 0.3627 -0.5136 29808TIP3 H250934 6.256 3.984 9.545 1.0405 0.3135 0.7544 29809TIP3 OH250935 1.685 7.027 8.021 0.0855 -0.4402 -0.0793 29809TIP3 H150936 1.678 7.120 8.003 -1.4036 -0.2485 1.2237 29809TIP3 H250937 1.755 6.996 7.964 0.3893 1.4017 -0.7643 29810TIP3 OH250938 1.589 4.726 1.903 0.3992 0.4400 -0.3406 29810TIP3 H150939 1.526 4.661 1.872 -0.1803 0.7621 0.1433 29810TIP3 H250940 1.651 4.676 1.958 0.3526 0.1878 -0.5154 29811TIP3 OH250941 11.311 5.326 2.417 0.0519 0.0371 0.0770 29811TIP3 H150942 11.378 5.349 2.353 -0.4284 -0.6653 -0.7049 29811TIP3 H250943 11.337 5.239 2.449 0.5379 0.5755 1.1843 29812TIP3 OH250944 6.480 10.732 2.623 -0.5565 -0.0240 -0.6920 29812TIP3 H150945 6.453 10.801 2.684 1.6585 -1.1309 1.7379 29812TIP3 H250946 6.420 10.659 2.641 -0.2013 -0.1830 -0.1062 29813TIP3 OH250947 8.664 2.801 10.171 0.5103 0.4946 -0.1319 29813TIP3 H150948 8.736 2.740 10.182 -0.6506 -0.5341 2.4456 29813TIP3 H250949 8.669 2.828 10.079 2.4096 -1.7365 -0.7546 29814TIP3 OH250950 0.900 3.833 8.364 0.1504 -0.2827 0.4940 29814TIP3 H150951 0.945 3.878 8.293 -1.4679 0.1266 -0.3084 29814TIP3 H250952 0.965 3.827 8.434 0.8963 1.8477 0.0329 29815TIP3 OH250953 0.929 6.840 2.196 0.2634 -0.7313 -0.0195 29815TIP3 H150954 0.840 6.809 2.215 0.4685 -1.3843 -0.0803 29815TIP3 H250955 0.983 6.761 2.204 0.5684 -0.7499 -1.8347 29816TIP3 OH250956 2.254 0.287 8.713 -0.5104 0.0688 0.4568 29816TIP3 H150957 2.318 0.358 8.718 -0.0741 -0.3810 1.6178 29816TIP3 H250958 2.305 0.211 8.684 -0.7198 -0.0592 0.4216 29817TIP3 OH250959 11.769 3.427 2.507 -0.1838 0.3902 -0.6826 29817TIP3 H150960 11.720 3.509 2.507 0.0468 0.5313 -0.2780 29817TIP3 H250961 11.859 3.453 2.489 0.5975 0.6910 2.8777 29818TIP3 OH250962 0.974 11.999 8.147 0.0370 0.4338 0.1974 29818TIP3 H150963 0.954 11.948 8.068 -0.9321 -0.5656 1.0539 29818TIP3 H250964 0.888 12.017 8.186 0.5293 0.3981 1.3420 29819TIP3 OH250965 10.226 3.028 9.337 0.0015 -0.5690 -0.3263 29819TIP3 H150966 10.213 3.122 9.346 -0.7815 -0.6950 -0.0508 29819TIP3 H250967 10.317 3.013 9.362 0.4947 0.2662 -1.5320 29820TIP3 OH250968 7.567 4.132 10.457 0.1459 0.0866 0.3776 29820TIP3 H150969 7.553 4.226 10.449 1.3523 0.1766 -1.2338 29820TIP3 H250970 7.660 4.120 10.438 -0.2111 -1.5266 -0.5464 29821TIP3 OH250971 11.216 6.011 8.216 0.0463 -0.2259 -0.1399 29821TIP3 H150972 11.220 5.915 8.225 1.5591 -0.2242 -0.4937 29821TIP3 H250973 11.261 6.044 8.293 2.1332 0.0856 -1.4129 29822TIP3 OH250974 4.597 6.665 2.779 -0.5752 -0.2117 0.3212 29822TIP3 H150975 4.534 6.593 2.777 -0.8579 0.0505 -0.6400 29822TIP3 H250976 4.678 6.627 2.747 -0.8237 -0.0166 -0.5544 29823TIP3 OH250977 2.509 3.115 2.789 -0.6175 0.6002 0.8283 29823TIP3 H150978 2.541 3.150 2.706 0.3568 0.2402 1.0393 29823TIP3 H250979 2.420 3.085 2.770 -0.4224 0.5669 -0.0724 29824TIP3 OH250980 8.176 4.945 8.001 0.2165 -0.8119 0.1848 29824TIP3 H150981 8.268 4.952 7.973 0.3231 1.8022 0.8403 29824TIP3 H250982 8.137 4.883 7.940 2.1651 -1.1356 -0.8299 29825TIP3 OH250983 3.501 10.214 2.272 -0.2200 0.4251 0.0043 29825TIP3 H150984 3.414 10.176 2.285 0.6475 -1.6743 -0.0182 29825TIP3 H250985 3.557 10.140 2.250 1.2593 1.9396 -1.7127 29826TIP3 OH250986 11.073 7.665 10.350 -0.1020 -0.2157 -0.4468 29826TIP3 H150987 11.056 7.635 10.261 1.4219 -0.3016 -0.7323 29826TIP3 H250988 11.062 7.587 10.405 0.1086 -0.4253 -0.7039 29827TIP3 OH250989 10.397 8.556 10.305 0.4078 0.3303 -0.6855 29827TIP3 H150990 10.314 8.597 10.329 0.4373 -0.2422 0.4568 29827TIP3 H250991 10.375 8.493 10.237 0.0169 0.6449 -0.8521 29828TIP3 OH250992 0.896 8.927 2.656 0.1716 -0.8557 0.6869 29828TIP3 H150993 0.956 8.996 2.626 0.4824 -1.0242 0.9087 29828TIP3 H250994 0.815 8.942 2.607 0.6313 -1.0696 -0.1675 29829TIP3 OH250995 6.051 3.121 8.901 0.2439 0.1854 0.1525 29829TIP3 H150996 6.016 3.094 8.985 -2.1632 -0.6287 -1.0298 29829TIP3 H250997 6.033 3.215 8.896 1.2417 0.4363 0.8765 29830TIP3 OH250998 7.962 7.140 8.558 0.2260 -0.4125 -0.1672 29830TIP3 H150999 7.969 7.045 8.568 -1.1590 -0.6157 -1.0025 29830TIP3 H251000 7.985 7.156 8.467 -0.7722 -0.0889 -0.3688 29831TIP3 OH251001 10.077 3.197 9.872 -0.1806 -0.6615 -0.0636 29831TIP3 H151002 9.998 3.142 9.873 -0.3443 -0.8686 -4.6896 29831TIP3 H251003 10.142 3.144 9.825 0.8694 1.5952 -1.3140 29832TIP3 OH251004 7.293 1.371 4.276 -0.7277 -0.1756 -0.4604 29832TIP3 H151005 7.321 1.424 4.201 1.1706 -0.9639 -0.3820 29832TIP3 H251006 7.375 1.332 4.309 -1.7899 -1.4807 0.7528 29833TIP3 OH251007 12.072 2.685 7.515 -0.1085 -0.4190 -0.1440 29833TIP3 H151008 12.039 2.760 7.564 0.3756 -0.4293 0.2006 29833TIP3 H251009 12.099 2.722 7.430 -0.6328 -0.3467 -0.2826 29834TIP3 OH251010 7.805 6.801 4.669 0.3089 -0.8013 -0.2686 29834TIP3 H151011 7.826 6.719 4.714 -1.0538 -1.3729 -0.6107 29834TIP3 H251012 7.854 6.868 4.715 -0.6238 -1.4425 1.7541 29835TIP3 OH251013 3.821 1.537 9.661 0.2602 -0.3131 0.5593 29835TIP3 H151014 3.855 1.510 9.746 0.8915 -1.2696 0.0253 29835TIP3 H251015 3.846 1.466 9.601 -0.5068 0.1539 -0.3497 29836TIP3 OH251016 11.951 1.540 9.231 -0.0842 0.0304 0.1133 29836TIP3 H151017 11.983 1.544 9.141 1.3066 2.0511 0.6127 29836TIP3 H251018 11.923 1.630 9.250 -1.2353 -0.5702 1.4026 29837TIP3 OH251019 4.929 11.382 10.843 0.4204 0.3051 0.1266 29837TIP3 H151020 4.962 11.293 10.850 -1.0428 -0.4128 -1.3093 29837TIP3 H251021 4.974 11.418 10.767 -0.4683 0.0602 -0.5322 29838TIP3 OH251022 10.384 3.286 2.939 -0.0646 -0.1353 -0.0132 29838TIP3 H151023 10.434 3.316 2.863 -1.2635 -1.5238 -1.4073 29838TIP3 H251024 10.343 3.205 2.911 -1.3596 -0.1781 1.8132 29839TIP3 OH251025 7.442 6.749 0.196 -0.3345 0.6388 -0.5525 29839TIP3 H151026 7.383 6.795 0.137 -0.5702 0.6547 -0.3084 29839TIP3 H251027 7.385 6.714 0.264 -0.0660 0.6263 -0.3317 29840TIP3 OH251028 8.384 11.588 1.158 0.3848 -0.0596 0.1281 29840TIP3 H151029 8.423 11.521 1.216 0.7053 -0.4796 -0.5586 29840TIP3 H251030 8.388 11.549 1.071 -1.5849 -0.1131 0.0209 29841TIP3 OH251031 0.685 12.008 0.272 -0.3733 -0.4503 0.2244 29841TIP3 H151032 0.647 12.083 0.227 0.1405 -0.8771 -0.9509 29841TIP3 H251033 0.779 12.013 0.252 -0.4520 -1.8879 -0.5873 29842TIP3 OH251034 9.833 3.056 2.835 0.0447 -0.7061 0.1644 29842TIP3 H151035 9.837 2.985 2.900 -0.6807 -0.7275 0.1948 29842TIP3 H251036 9.785 3.018 2.761 -1.2520 0.0398 0.5803 29843TIP3 OH251037 5.166 8.811 1.892 -0.7300 -0.1229 0.2390 29843TIP3 H151038 5.074 8.813 1.864 -0.6212 -0.9130 -0.1893 29843TIP3 H251039 5.206 8.742 1.839 0.1147 0.2088 0.4302 29844TIP3 OH251040 1.912 6.396 1.765 -0.0106 -0.5459 0.0536 29844TIP3 H151041 1.831 6.437 1.736 -0.1486 0.2495 1.4502 29844TIP3 H251042 1.914 6.311 1.722 -0.3680 0.3947 -1.9111 29845TIP3 OH251043 6.604 5.774 2.463 0.0676 -0.7936 -0.6550 29845TIP3 H151044 6.674 5.712 2.443 0.5884 -0.5810 0.4770 29845TIP3 H251045 6.644 5.839 2.521 -0.9189 -0.3579 -0.4343 29846TIP3 OH251046 7.358 0.675 9.930 -0.3603 -0.6899 0.4590 29846TIP3 H151047 7.296 0.658 9.859 1.1726 0.1505 -1.1707 29846TIP3 H251048 7.416 0.600 9.930 1.2295 0.4551 -1.0161 29847TIP3 OH251049 0.709 6.254 3.238 -0.2609 -0.6662 0.2054 29847TIP3 H151050 0.761 6.224 3.313 -0.9913 1.8297 1.8403 29847TIP3 H251051 0.765 6.316 3.192 -1.0259 0.5218 0.8196 29848TIP3 OH251052 10.234 0.041 10.208 0.1367 -0.1584 -0.0322 29848TIP3 H151053 10.158 0.100 10.210 -0.1994 -0.5641 2.3140 29848TIP3 H251054 10.243 0.010 10.298 1.8997 -1.6844 -0.6553 29849TIP3 OH251055 2.344 11.677 2.289 -0.3901 -0.1599 0.3988 29849TIP3 H151056 2.431 11.649 2.316 -1.1055 -0.7604 2.1717 29849TIP3 H251057 2.286 11.605 2.314 -1.5778 0.7878 0.4725 29850TIP3 OH251058 4.563 10.193 7.978 -0.0451 0.5218 0.0987 29850TIP3 H151059 4.518 10.109 7.969 0.0659 0.2310 1.8867 29850TIP3 H251060 4.656 10.170 7.983 0.1430 0.9222 -1.0820 29851TIP3 OH251061 2.893 2.339 0.567 0.2937 -0.7708 0.3489 29851TIP3 H151062 2.806 2.329 0.528 0.3500 0.6957 -0.2015 29851TIP3 H251063 2.952 2.298 0.504 0.2367 0.3496 -0.4594 29852TIP3 OH251064 12.018 9.383 0.100 0.4881 -0.5034 -0.6101 29852TIP3 H151065 12.082 9.452 0.081 -0.3702 0.6110 0.4353 29852TIP3 H251066 12.048 9.308 0.048 1.2161 0.7630 -2.1107 29853TIP3 OH251067 2.016 11.256 0.336 -0.3451 0.0089 0.5517 29853TIP3 H151068 2.098 11.305 0.339 -1.0262 1.2347 0.1972 29853TIP3 H251069 1.965 11.290 0.410 -1.2038 0.5658 -0.2618 29854TIP3 OH251070 0.342 10.261 8.061 0.3568 -0.0807 0.3445 29854TIP3 H151071 0.341 10.182 8.114 0.3058 0.1298 0.6635 29854TIP3 H251072 0.410 10.245 7.995 0.0385 -0.5614 0.1329 29855TIP3 OH251073 2.405 4.988 1.465 -0.0795 -0.1650 0.2346 29855TIP3 H151074 2.457 5.068 1.454 0.1049 0.2265 3.2229 29855TIP3 H251075 2.465 4.927 1.508 -0.1897 -2.0510 -2.0751 29856TIP3 OH251076 1.866 2.317 1.565 -0.8848 0.0777 -0.1185 29856TIP3 H151077 1.897 2.388 1.622 -1.6667 0.7174 -0.4649 29856TIP3 H251078 1.939 2.256 1.560 0.0692 1.2181 -0.4040 29857TIP3 OH251079 12.130 11.318 9.535 -0.5048 0.5345 0.0919 29857TIP3 H151080 12.154 11.329 9.443 -0.0378 0.7888 0.2393 29857TIP3 H251081 12.103 11.405 9.563 -1.0926 0.3610 0.0753 29858TIP3 OH251082 6.225 3.055 9.402 0.4263 0.0596 -0.7378 29858TIP3 H151083 6.286 3.037 9.474 2.3682 -2.2890 -2.7516 29858TIP3 H251084 6.232 3.150 9.388 2.9772 0.0285 -0.2502 29859TIP3 OH251085 7.285 0.231 3.407 -0.3357 0.9901 0.3936 29859TIP3 H151086 7.237 0.303 3.367 -2.6906 -0.9612 -0.5567 29859TIP3 H251087 7.322 0.183 3.332 -2.4640 -1.1559 0.6118 29860TIP3 OH251088 7.249 1.965 9.609 0.0522 -0.0890 -0.0620 29860TIP3 H151089 7.284 1.934 9.526 -0.8822 -1.0566 -0.1230 29860TIP3 H251090 7.154 1.958 9.599 -0.0736 -0.8807 1.3078 29861TIP3 OH251091 2.122 10.776 8.321 0.6517 0.0669 0.2763 29861TIP3 H151092 2.153 10.864 8.299 0.2240 0.8290 2.4192 29861TIP3 H251093 2.060 10.755 8.251 1.7171 0.9072 -0.9714 29862TIP3 OH251094 3.445 8.015 1.594 -0.7153 -0.6269 0.5732 29862TIP3 H151095 3.350 8.005 1.592 -0.8102 0.0965 -1.7065 29862TIP3 H251096 3.459 8.104 1.625 -0.9401 0.1142 -1.3227 29863TIP3 OH251097 8.205 5.274 10.234 -0.3907 -0.4632 -0.2781 29863TIP3 H151098 8.246 5.248 10.151 -0.5282 -0.5745 -0.3100 29863TIP3 H251099 8.249 5.356 10.257 0.5929 -1.1149 0.2187 29864TIP3 OH251100 6.128 11.301 8.278 -0.1471 0.3308 0.1096 29864TIP3 H151101 6.069 11.281 8.205 -0.9907 -0.4573 0.9721 29864TIP3 H251102 6.168 11.385 8.254 -0.3957 0.0807 -1.2528 29865TIP3 OH251103 4.226 11.506 3.531 0.6324 0.1013 0.4325 29865TIP3 H151104 4.283 11.575 3.494 -1.1594 2.0429 1.0870 29865TIP3 H251105 4.150 11.554 3.564 -1.2053 -2.3441 -0.0311 29866TIP3 OH251106 4.276 5.422 3.628 0.7143 -0.0308 -0.1860 29866TIP3 H151107 4.197 5.368 3.641 1.1477 -0.5173 0.5375 29866TIP3 H251108 4.329 5.405 3.706 1.6148 0.1626 -0.7453 29867TIP3 OH251109 6.560 8.813 8.492 0.4637 -0.5392 -0.1562 29867TIP3 H151110 6.608 8.880 8.541 -2.2302 0.5695 1.1304 29867TIP3 H251111 6.558 8.847 8.402 0.5571 0.2569 0.1353 29868TIP3 OH251112 9.656 0.133 8.594 -0.0029 0.2951 -0.3117 29868TIP3 H151113 9.721 0.135 8.524 2.2416 -2.2083 1.4756 29868TIP3 H251114 9.670 0.214 8.643 0.9947 0.3229 -0.6225 29869TIP3 OH251115 9.071 2.259 8.840 0.1163 0.0547 -0.3089 29869TIP3 H151116 9.086 2.314 8.917 1.7962 -0.6582 -0.0734 29869TIP3 H251117 9.025 2.182 8.873 0.1007 0.1219 -0.1751 29870TIP3 OH251118 7.810 0.364 3.327 0.5831 -0.0251 -0.2552 29870TIP3 H151119 7.867 0.441 3.324 1.0122 -0.3546 -0.4608 29870TIP3 H251120 7.721 0.401 3.323 0.7135 0.5673 1.2669 29871TIP3 OH251121 5.729 11.897 8.923 -0.2334 0.5643 -0.0183 29871TIP3 H151122 5.810 11.853 8.895 -0.2818 0.1932 0.4243 29871TIP3 H251123 5.714 11.963 8.855 -0.5015 -0.5180 -1.0401 29872TIP3 OH251124 4.447 10.369 0.364 -0.4669 0.6416 0.4931 29872TIP3 H151125 4.460 10.452 0.318 -1.5696 0.1058 -0.8419 29872TIP3 H251126 4.514 10.370 0.432 1.0682 1.6096 -0.9327 29873TIP3 OH251127 8.808 0.049 8.687 0.1628 -0.1423 0.1352 29873TIP3 H151128 8.784 0.097 8.767 0.3878 -0.5139 0.4319 29873TIP3 H251129 8.764 12.133 8.695 -2.0846 0.8052 -1.4619 29874TIP3 OH251130 6.474 10.977 3.951 -0.3590 0.1299 -0.4758 29874TIP3 H151131 6.392 10.999 3.995 -1.0157 0.1101 -1.6703 29874TIP3 H251132 6.494 11.053 3.897 -0.2764 -0.3736 -1.1751 29875TIP3 OH251133 8.326 3.267 10.758 0.6085 0.4926 0.0652 29875TIP3 H151134 8.234 3.292 10.745 0.8993 1.0467 -1.0771 29875TIP3 H251135 8.373 3.351 10.758 1.2635 0.1326 -0.7120 29876TIP3 OH251136 2.032 10.785 10.174 -0.2747 0.3563 0.5957 29876TIP3 H151137 2.032 10.880 10.182 0.0729 0.3235 0.9936 29876TIP3 H251138 2.074 10.754 10.255 3.1425 -0.0019 -1.1489 29877TIP3 OH251139 0.586 8.662 2.259 -0.0396 0.2294 0.8265 29877TIP3 H151140 0.504 8.618 2.235 1.6511 -1.9978 -1.3306 29877TIP3 H251141 0.560 8.725 2.327 -3.5138 -0.3038 0.1812 29878TIP3 OH251142 3.040 3.841 1.110 0.0750 -0.8850 0.1466 29878TIP3 H151143 3.116 3.838 1.167 -0.9074 -0.0616 1.5596 29878TIP3 H251144 2.982 3.772 1.144 -2.0003 1.7555 2.4729 29879TIP3 OH251145 9.175 3.938 7.806 -0.1108 0.5455 -0.0881 29879TIP3 H151146 9.194 3.908 7.895 -1.6341 1.7217 0.6852 29879TIP3 H251147 9.245 4.000 7.785 -1.4886 2.8067 1.6480 29880TIP3 OH251148 10.870 11.801 9.522 -0.4157 0.2951 -0.0828 29880TIP3 H151149 10.774 11.805 9.526 -0.4368 -0.2876 0.0931 29880TIP3 H251150 10.895 11.877 9.470 -0.9259 0.9232 0.5591 29881TIP3 OH251151 10.295 8.206 0.705 -0.0417 0.5091 -0.1405 29881TIP3 H151152 10.321 8.228 0.615 0.6630 -0.1036 -0.0961 29881TIP3 H251153 10.226 8.141 0.694 -1.4958 1.9817 -0.2542 29882TIP3 OH251154 5.975 2.555 1.888 0.1726 0.3182 0.2305 29882TIP3 H151155 5.911 2.625 1.874 -0.0852 0.1927 0.7519 29882TIP3 H251156 5.923 2.480 1.915 0.4133 -0.1857 -0.6694 29883TIP3 OH251157 3.722 11.190 0.979 -0.4185 -0.4681 0.0542 29883TIP3 H151158 3.646 11.132 0.978 0.3151 -1.4421 0.4132 29883TIP3 H251159 3.690 11.270 1.021 -2.0913 0.3416 -2.5069 29884TIP3 OH251160 5.784 9.816 9.429 0.1319 -0.3640 0.0214 29884TIP3 H151161 5.703 9.802 9.479 -0.4274 -0.6143 -0.9176 29884TIP3 H251162 5.786 9.910 9.412 0.7326 -0.1507 1.1528 29885TIP3 OH251163 10.557 3.730 10.208 -0.4303 0.0732 -0.0197 29885TIP3 H151164 10.605 3.679 10.143 0.4144 -0.2213 0.8061 29885TIP3 H251165 10.546 3.669 10.282 0.7593 1.1104 1.0591 29886TIP3 OH251166 11.827 8.080 11.009 0.0593 -0.5253 0.1014 29886TIP3 H151167 11.901 8.060 11.066 0.8248 -1.0433 -1.0398 29886TIP3 H251168 11.789 7.995 10.987 0.0084 -0.3650 -0.4541 29887TIP3 OH251169 10.658 5.425 9.001 0.0665 0.3334 -0.6784 29887TIP3 H151170 10.619 5.394 8.920 -0.0600 0.3009 -0.6074 29887TIP3 H251171 10.721 5.492 8.975 -0.0585 0.4066 -0.7960 29888TIP3 OH251172 0.781 10.113 1.397 0.0041 0.4026 -0.4980 29888TIP3 H151173 0.686 10.124 1.402 0.1271 2.3788 -1.6476 29888TIP3 H251174 0.809 10.110 1.488 -1.1451 -0.1484 -0.1441 29889TIP3 OH251175 7.291 3.401 1.151 -0.2752 -0.5829 0.4566 29889TIP3 H151176 7.297 3.307 1.138 -2.0269 -0.5810 -0.6823 29889TIP3 H251177 7.296 3.438 1.063 -0.2440 0.3510 0.8397 29890TIP3 OH251178 4.790 3.608 9.032 0.4878 -0.4566 0.0681 29890TIP3 H151179 4.738 3.645 8.961 -2.3904 -2.7854 0.7717 29890TIP3 H251180 4.753 3.647 9.112 0.0826 -1.7829 0.5553 29891TIP3 OH251181 3.675 3.298 0.572 0.7374 -0.2855 0.2234 29891TIP3 H151182 3.728 3.227 0.609 0.8255 0.1440 0.9388 29891TIP3 H251183 3.739 3.358 0.533 0.6007 -1.2133 -1.5530 29892TIP3 OH251184 3.834 4.530 9.336 -0.0855 -0.3912 0.4226 29892TIP3 H151185 3.750 4.509 9.294 -0.2818 -0.1555 0.6943 29892TIP3 H251186 3.870 4.445 9.360 -1.3821 -0.4290 2.5096 29893TIP3 OH251187 8.456 4.123 9.403 0.0734 0.5762 -0.7248 29893TIP3 H151188 8.474 4.157 9.491 0.2505 -0.3822 -0.3759 29893TIP3 H251189 8.542 4.100 9.369 -0.0968 -0.2460 -0.6348 29894TIP3 OH251190 10.550 2.451 1.321 0.0035 -0.4040 -0.6175 29894TIP3 H151191 10.499 2.511 1.375 -0.0401 -1.8335 1.0333 29894TIP3 H251192 10.497 2.372 1.315 1.4105 -1.4562 0.0568 29895TIP3 OH251193 2.435 8.843 3.161 -1.2945 0.4834 -0.0385 29895TIP3 H151194 2.510 8.885 3.119 -1.5733 -0.8226 -1.9799 29895TIP3 H251195 2.374 8.915 3.178 0.4918 1.6346 1.9719 29896TIP3 OH251196 6.902 3.075 10.063 -0.9117 -0.2806 -0.2705 29896TIP3 H151197 6.828 3.135 10.058 -0.1007 1.0129 1.8094 29896TIP3 H251198 6.895 3.035 10.150 0.4864 -0.5590 -0.2545 29897TIP3 OH251199 6.150 1.586 9.785 0.1436 -0.4007 0.2609 29897TIP3 H151200 6.109 1.541 9.711 -1.6682 0.8689 0.4279 29897TIP3 H251201 6.096 1.564 9.860 1.1406 -0.5262 0.9684 29898TIP3 OH251202 4.291 4.702 0.951 -0.3261 0.6581 0.4065 29898TIP3 H151203 4.308 4.615 0.986 1.7756 0.2098 -1.4786 29898TIP3 H251204 4.201 4.721 0.977 -0.8878 -2.1018 0.8441 29899TIP3 OH251205 5.165 5.132 0.431 -0.2034 0.3320 -0.1431 29899TIP3 H151206 5.070 5.130 0.438 -0.1130 0.5630 1.8230 29899TIP3 H251207 5.196 5.080 0.506 1.2323 -0.6058 -1.3113 29900TIP3 OH251208 7.938 2.974 3.584 -0.2282 -0.3678 -0.0509 29900TIP3 H151209 8.026 2.951 3.555 -0.0816 -0.8415 0.7310 29900TIP3 H251210 7.894 2.889 3.596 -1.0942 -0.1258 -1.3082 29901TIP3 OH251211 10.459 5.144 3.156 0.1752 -0.3622 0.0952 29901TIP3 H151212 10.520 5.078 3.123 -0.7331 -1.1720 0.0193 29901TIP3 H251213 10.426 5.187 3.078 -1.6383 -1.9820 -0.0987 29902TIP3 OH251214 3.832 3.884 1.194 -0.4474 0.5111 0.5112 29902TIP3 H151215 3.904 3.834 1.155 -0.7735 0.2712 0.2109 29902TIP3 H251216 3.807 3.946 1.126 -1.0788 0.0311 0.2963 29903TIP3 OH251217 4.890 6.860 9.769 -0.6863 0.7338 -0.3987 29903TIP3 H151218 4.937 6.919 9.710 0.7573 -1.1779 -1.2683 29903TIP3 H251219 4.958 6.802 9.804 -1.7938 0.6288 1.7370 29904TIP3 OH251220 1.970 8.538 1.802 -0.3779 0.1019 -0.1675 29904TIP3 H151221 2.009 8.459 1.765 -1.1252 -0.3789 0.0489 29904TIP3 H251222 1.976 8.526 1.897 -1.9629 -0.4656 -0.1164 29905TIP3 OH251223 6.177 11.602 8.189 -0.1962 -0.4522 0.2732 29905TIP3 H151224 6.192 11.685 8.233 -1.0220 0.5133 -1.2003 29905TIP3 H251225 6.093 11.571 8.222 -0.3118 -0.2603 0.1556 29906TIP3 OH251226 11.966 11.718 7.105 1.0408 -0.2738 0.1182 29906TIP3 H151227 11.935 11.630 7.082 1.9650 -0.2858 -1.2203 29906TIP3 H251228 11.941 11.772 7.030 0.3454 0.6480 1.0008 29907TIP3 OH251229 3.648 9.679 2.877 -0.0027 0.0278 0.5054 29907TIP3 H151230 3.653 9.636 2.962 1.8909 0.0379 0.4395 29907TIP3 H251231 3.650 9.772 2.897 1.1007 0.0247 0.4307 29908TIP3 OH251232 10.102 0.453 1.843 -0.6033 0.0965 0.1436 29908TIP3 H151233 10.113 0.502 1.925 -0.2547 0.5890 -0.1951 29908TIP3 H251234 10.009 0.466 1.821 -0.9660 -0.8938 0.9889 29909TIP3 OH251235 8.762 7.972 0.616 0.1068 -0.4588 0.5022 29909TIP3 H151236 8.717 8.015 0.543 3.2369 -0.1718 -1.4553 29909TIP3 H251237 8.756 7.879 0.596 0.2822 -0.4253 0.2809 29910TIP3 OH251238 3.104 8.178 10.639 -0.3226 0.1422 -0.4252 29910TIP3 H151239 3.022 8.155 10.597 -1.9474 1.9870 1.4885 29910TIP3 H251240 3.096 8.143 10.728 0.5805 1.0205 0.0285 29911TIP3 OH251241 11.519 6.146 8.237 0.4945 0.6641 0.0026 29911TIP3 H151242 11.471 6.107 8.310 -0.9449 0.0219 -1.2408 29911TIP3 H251243 11.599 6.181 8.277 0.7122 -1.4105 1.5874 29912TIP3 OH251244 2.700 8.461 7.922 -0.2439 -0.1635 -0.1611 29912TIP3 H151245 2.746 8.540 7.952 1.0338 -0.5194 -1.0557 29912TIP3 H251246 2.619 8.494 7.884 -0.8622 0.4778 1.6129 29913TIP3 OH251247 2.086 2.584 10.182 0.1520 0.2285 -0.0370 29913TIP3 H151248 2.147 2.657 10.189 -0.9484 1.0211 2.3556 29913TIP3 H251249 2.115 2.535 10.105 2.2266 1.9683 -0.4386 29914TIP3 OH251250 1.462 3.302 1.745 0.1488 -0.3456 -0.4373 29914TIP3 H151251 1.516 3.315 1.823 0.3376 -0.2226 -0.5890 29914TIP3 H251252 1.506 3.351 1.676 -0.7622 0.7458 -0.2874 29915TIP3 OH251253 5.119 5.087 7.691 -0.2628 -0.3083 -0.5213 29915TIP3 H151254 5.123 5.180 7.714 0.1755 -0.6348 0.8101 29915TIP3 H251255 5.028 5.073 7.664 -0.0109 0.7836 -2.1041 29916TIP3 OH251256 9.019 6.216 10.012 0.3242 0.0220 0.4991 29916TIP3 H151257 9.000 6.147 9.948 2.0341 -0.4750 0.4664 29916TIP3 H251258 9.106 6.248 9.987 -0.2013 1.8287 0.8564 29917TIP3 OH251259 3.339 8.288 7.475 0.1711 -0.2926 -0.3374 29917TIP3 H151260 3.400 8.315 7.406 -0.8034 -0.0358 -1.1110 29917TIP3 H251261 3.254 8.281 7.431 -0.4609 -0.1700 0.8283 29918TIP3 OH251262 0.795 1.308 1.525 0.6027 -0.2668 0.1322 29918TIP3 H151263 0.732 1.346 1.464 0.7105 -0.5304 -0.1502 29918TIP3 H251264 0.877 1.304 1.474 0.3944 -1.6433 -0.1329 29919TIP3 OH251265 2.967 6.890 4.002 0.5576 0.4026 -0.3949 29919TIP3 H151266 2.883 6.848 3.980 1.2361 -1.3355 0.2108 29919TIP3 H251267 3.028 6.857 3.938 0.9538 1.1278 -0.4045 29920TIP3 OH251268 9.322 5.055 0.410 0.0660 0.0829 0.1883 29920TIP3 H151269 9.242 5.079 0.457 -1.1542 -0.9846 -1.2104 29920TIP3 H251270 9.368 5.137 0.397 -1.3852 0.9125 0.0558 29921TIP3 OH251271 8.350 12.138 9.599 0.6179 0.4738 0.1687 29921TIP3 H151272 8.402 12.064 9.568 0.2610 -0.3228 1.3950 29921TIP3 H251273 8.295 12.102 9.668 -0.9950 1.4589 -0.5269 29922TIP3 OH251274 2.329 3.734 3.387 0.7499 0.4056 1.0182 29922TIP3 H151275 2.364 3.741 3.475 0.0679 1.3798 1.2304 29922TIP3 H251276 2.291 3.820 3.369 1.1375 0.3243 -0.3414 29923TIP3 OH251277 1.999 0.852 3.813 -0.6892 -0.3156 -0.0924 29923TIP3 H151278 2.089 0.858 3.847 -0.5587 0.9501 -0.6043 29923TIP3 H251279 2.009 0.852 3.718 -1.3002 3.4881 -0.3169 29924TIP3 OH251280 0.314 10.092 9.632 0.0673 -0.0158 -0.4027 29924TIP3 H151281 0.338 10.005 9.600 -0.5347 -0.4274 0.2130 29924TIP3 H251282 0.332 10.088 9.726 0.3166 0.6293 -0.4225 29925TIP3 OH251283 8.286 10.422 2.474 0.1646 -0.7836 -0.3484 29925TIP3 H151284 8.370 10.446 2.434 1.7869 -2.9095 1.4824 29925TIP3 H251285 8.269 10.491 2.538 0.8729 -0.6592 -0.2887 29926TIP3 OH251286 8.684 4.081 2.173 0.1841 -0.0259 -0.6386 29926TIP3 H151287 8.699 4.132 2.253 1.7811 0.2339 -1.0735 29926TIP3 H251288 8.589 4.082 2.161 0.0444 1.2174 0.4130 29927TIP3 OH251289 6.688 11.032 3.647 -0.4409 0.0746 0.9826 29927TIP3 H151290 6.731 11.020 3.562 0.8460 0.5539 1.5358 29927TIP3 H251291 6.711 11.122 3.673 0.3181 -0.4992 2.4308 29928TIP3 OH251292 5.573 5.497 10.864 -0.1733 0.0464 0.2693 29928TIP3 H151293 5.513 5.487 10.790 -1.2976 0.3783 1.0985 29928TIP3 H251294 5.657 5.463 10.832 -1.2922 -2.4265 -0.2863 29929TIP3 OH251295 1.425 10.856 8.795 0.0376 0.1252 0.4569 29929TIP3 H151296 1.492 10.792 8.818 2.5928 1.1529 -3.1987 29929TIP3 H251297 1.440 10.874 8.702 -2.2115 4.0691 0.6372 29930TIP3 OH251298 0.523 8.233 0.760 -0.5324 0.7880 0.6383 29930TIP3 H151299 0.429 8.218 0.765 -0.4043 0.0653 1.1787 29930TIP3 H251300 0.535 8.288 0.683 -1.4235 1.1557 0.7507 29931TIP3 OH251301 2.346 9.613 3.200 -0.6598 0.0181 -0.5721 29931TIP3 H151302 2.271 9.567 3.239 -0.8892 1.0298 0.2306 29931TIP3 H251303 2.357 9.691 3.255 1.8776 -0.8188 0.2431 29932TIP3 OH251304 7.782 7.357 2.055 0.1370 -0.4555 0.3986 29932TIP3 H151305 7.823 7.358 1.968 2.0236 -2.4346 1.1628 29932TIP3 H251306 7.694 7.321 2.039 0.4280 -0.7192 -0.7029 29933TIP3 OH251307 4.324 6.014 0.236 0.2330 -0.1911 0.1884 29933TIP3 H151308 4.380 5.960 0.293 2.0666 0.4689 -0.9104 29933TIP3 H251309 4.386 6.058 0.178 -1.5697 -1.1047 -2.5954 29934TIP3 OH251310 1.577 3.456 10.855 0.0446 -0.3761 -0.1706 29934TIP3 H151311 1.668 3.441 10.829 0.1806 -1.4607 0.8687 29934TIP3 H251312 1.531 3.377 10.828 -0.0161 -1.0767 1.7926 29935TIP3 OH251313 5.619 2.096 9.683 -0.2508 -0.2956 0.2315 29935TIP3 H151314 5.536 2.090 9.635 0.2918 0.1045 -0.7713 29935TIP3 H251315 5.637 2.007 9.711 -0.5073 -0.5536 -0.4206 29936TIP3 OH251316 3.578 8.225 7.712 0.0409 -0.5739 0.0305 29936TIP3 H151317 3.633 8.266 7.645 -1.6165 2.1077 0.1558 29936TIP3 H251318 3.488 8.237 7.680 -0.6257 -3.4879 0.5422 29937TIP3 OH251319 3.809 7.360 7.791 -0.0410 -0.1209 -0.2410 29937TIP3 H151320 3.756 7.412 7.731 -1.3649 1.0285 1.7753 29937TIP3 H251321 3.759 7.360 7.873 0.8083 -3.0774 0.4025 29938TIP3 OH251322 1.843 5.194 9.707 0.1973 -0.0583 -0.6887 29938TIP3 H151323 1.937 5.208 9.723 0.5135 -1.4577 -1.1440 29938TIP3 H251324 1.808 5.282 9.694 0.9262 0.7405 2.0764 29939TIP3 OH251325 6.388 4.055 3.926 0.5910 0.2008 0.0302 29939TIP3 H151326 6.410 3.993 3.856 2.4680 0.9953 -0.1182 29939TIP3 H251327 6.396 4.141 3.885 0.4358 0.6315 0.8994 29940TIP3 OH251328 12.130 0.181 2.164 0.2539 -0.4860 0.7637 29940TIP3 H151329 12.040 0.214 2.157 0.6256 0.5162 0.5820 29940TIP3 H251330 0.009 0.224 2.093 0.4594 -2.5046 -0.3646 29941TIP3 OH251331 2.076 4.049 9.671 0.0898 -1.1108 0.2872 29941TIP3 H151332 2.058 3.987 9.742 1.1719 -1.5015 0.2504 29941TIP3 H251333 2.172 4.056 9.670 0.2379 -2.3264 -2.1331 29942TIP3 OH251334 10.298 1.571 7.606 -0.0058 0.6571 -0.0487 29942TIP3 H151335 10.269 1.607 7.523 -0.5826 1.8841 0.6560 29942TIP3 H251336 10.322 1.648 7.658 -0.7284 -0.0034 1.3047 29943TIP3 OH251337 1.369 6.021 0.773 0.1515 -0.0118 0.2875 29943TIP3 H151338 1.423 6.044 0.848 1.3387 -0.1506 -0.4918 29943TIP3 H251339 1.389 6.088 0.707 0.0421 -0.5610 -0.3161 29944TIP3 OH251340 3.463 3.845 0.798 0.0436 -0.2846 0.5833 29944TIP3 H151341 3.475 3.802 0.883 0.1558 -1.1160 0.1473 29944TIP3 H251342 3.516 3.794 0.737 0.8339 0.9459 0.1939 29945TIP3 OH251343 6.749 4.022 7.575 -0.3757 -0.1476 0.3086 29945TIP3 H151344 6.664 3.997 7.538 -0.0973 1.0503 -1.2352 29945TIP3 H251345 6.801 3.942 7.570 -1.0219 -0.5681 0.1059 29946TIP3 OH251346 6.729 7.535 1.602 1.2938 0.2893 -0.7501 29946TIP3 H151347 6.749 7.487 1.682 -1.0408 0.8395 0.2512 29946TIP3 H251348 6.812 7.536 1.553 2.3057 -1.6443 0.7874 29947TIP3 OH251349 5.706 8.447 7.905 0.0840 -0.0668 0.2734 29947TIP3 H151350 5.703 8.352 7.901 0.1564 -0.0342 -1.5319 29947TIP3 H251351 5.669 8.476 7.821 -0.4571 1.5073 1.0110 29948TIP3 OH251352 3.419 0.329 0.917 -0.4667 -0.4744 -0.1745 29948TIP3 H151353 3.417 0.244 0.959 0.8072 -0.3759 0.1270 29948TIP3 H251354 3.443 0.311 0.826 -1.5584 -0.5437 -0.4582 29949TIP3 OH251355 2.635 8.383 2.163 0.2123 0.0770 -0.4605 29949TIP3 H151356 2.634 8.373 2.258 0.9087 -1.5622 -0.6076 29949TIP3 H251357 2.575 8.316 2.130 1.4165 -0.6461 -1.2561 29950TIP3 OH251358 5.547 2.865 1.675 0.1134 0.6329 -0.7578 29950TIP3 H151359 5.484 2.802 1.641 -1.6038 -0.1467 3.2103 29950TIP3 H251360 5.632 2.832 1.648 -0.9426 -0.4602 -3.0301 29951TIP3 OH251361 5.989 7.647 7.832 -0.6005 -0.1118 0.0311 29951TIP3 H151362 5.910 7.668 7.882 -0.9260 -0.5075 -0.3132 29951TIP3 H251363 6.021 7.731 7.801 -1.0307 0.0240 -0.0438 29952TIP3 OH251364 8.786 4.781 2.083 0.3839 0.3509 0.2534 29952TIP3 H151365 8.706 4.789 2.031 0.9294 -0.9603 -0.8498 29952TIP3 H251366 8.838 4.715 2.037 2.5586 1.8783 0.3536 29953TIP3 OH251367 0.416 11.516 2.935 -0.2800 0.1030 0.2055 29953TIP3 H151368 0.362 11.571 2.878 0.2244 1.1378 0.7066 29953TIP3 H251369 0.377 11.428 2.927 -0.6647 0.3786 -1.1398 29954TIP3 OH251370 5.852 6.330 10.612 0.2325 -0.1832 0.0855 29954TIP3 H151371 5.853 6.249 10.561 1.4161 -0.9136 1.1907 29954TIP3 H251372 5.944 6.350 10.627 0.1095 2.8530 -2.3276 29955TIP3 OH251373 4.237 0.313 7.586 0.3588 -0.0718 -0.1591 29955TIP3 H151374 4.234 0.219 7.599 -3.9198 -0.8042 -3.8053 29955TIP3 H251375 4.285 0.325 7.504 -1.1680 0.5826 -0.9950 29956TIP3 OH251376 4.828 1.263 4.616 -0.2316 0.1990 -0.6023 29956TIP3 H151377 4.859 1.350 4.591 0.3268 -0.3944 -2.0600 29956TIP3 H251378 4.827 1.265 4.712 2.2644 0.9940 -0.5153 29957TIP3 OH251379 3.896 0.070 2.436 -0.1584 -0.2170 0.0247 29957TIP3 H151380 3.805 0.088 2.413 0.1293 1.7605 0.2883 29957TIP3 H251381 3.894 12.151 2.476 -1.8225 -0.4697 -0.5366 29958TIP3 OH251382 5.702 8.567 10.895 -0.0803 -0.0385 -0.1705 29958TIP3 H151383 5.658 8.489 10.930 -0.6946 0.3518 -0.0580 29958TIP3 H251384 5.632 8.630 10.881 0.5119 0.8234 0.6145 29959TIP3 OH251385 7.325 4.373 9.737 0.0435 0.2772 0.2919 29959TIP3 H151386 7.350 4.292 9.692 0.6499 0.4998 0.2155 29959TIP3 H251387 7.370 4.368 9.821 -2.7756 -1.1638 1.8716 29960TIP3 OH251388 1.042 10.205 9.013 -0.4244 0.2228 -0.6207 29960TIP3 H151389 1.104 10.268 9.049 1.7137 -1.1044 -1.7421 29960TIP3 H251390 1.000 10.165 9.089 1.5807 -0.2194 0.3235 29961TIP3 OH251391 4.063 0.475 10.535 0.3949 -0.4359 -0.4188 29961TIP3 H151392 4.109 0.455 10.616 -0.7835 -2.7437 -0.2575 29961TIP3 H251393 4.044 0.569 10.541 1.2966 -0.3289 1.4312 29962TIP3 OH251394 4.666 6.854 10.092 -0.2802 0.0005 0.0068 29962TIP3 H151395 4.713 6.772 10.082 0.3441 0.4135 -0.5207 29962TIP3 H251396 4.631 6.851 10.181 1.3699 0.0019 0.6885 29963TIP3 OH251397 8.941 10.799 0.896 0.1141 0.1943 -0.3086 29963TIP3 H151398 8.991 10.722 0.867 1.4055 0.5855 0.7995 29963TIP3 H251399 9.004 10.853 0.943 -1.5031 0.3318 1.8617 29964TIP3 OH251400 11.614 4.768 9.370 0.3317 0.7342 0.5201 29964TIP3 H151401 11.671 4.743 9.297 -0.0610 -1.1689 0.8189 29964TIP3 H251402 11.548 4.824 9.330 0.8126 0.7119 -0.3464 29965TIP3 OH251403 4.609 3.882 0.930 0.6340 0.0267 -0.3717 29965TIP3 H151404 4.553 3.863 1.005 1.1456 -2.2407 -0.4749 29965TIP3 H251405 4.657 3.961 0.954 -0.3308 0.2153 1.0204 29966TIP3 OH251406 8.776 6.258 1.944 0.1375 -0.0350 0.3948 29966TIP3 H151407 8.743 6.171 1.921 1.0442 -0.1287 -0.6506 29966TIP3 H251408 8.697 6.309 1.962 -0.7099 -0.1040 -2.4849 29967TIP3 OH251409 11.990 10.267 10.792 0.2168 0.6456 -0.5365 29967TIP3 H151410 11.993 10.314 10.709 2.5621 -2.0813 -2.1809 29967TIP3 H251411 12.045 10.318 10.851 -0.1557 1.7595 -1.1172 29968TIP3 OH251412 11.044 6.715 9.597 0.9031 0.1944 0.2161 29968TIP3 H151413 11.110 6.684 9.659 0.3358 -0.1714 0.6462 29968TIP3 H251414 11.089 6.716 9.513 1.5338 0.1986 0.5475 29969TIP3 OH251415 3.048 9.415 0.432 0.2965 0.1037 0.4982 29969TIP3 H151416 2.976 9.353 0.442 0.3991 0.0087 0.6622 29969TIP3 H251417 3.119 9.363 0.393 0.1785 0.2672 0.0649 29970TIP3 OH251418 0.942 6.884 1.745 -0.0987 -0.5318 0.4364 29970TIP3 H151419 0.937 6.898 1.650 0.0165 0.0686 0.5135 29970TIP3 H251420 0.930 6.972 1.782 0.1380 -0.7252 0.9699 29971TIP3 OH251421 2.267 7.867 1.368 -0.2014 -0.4737 0.2927 29971TIP3 H151422 2.222 7.938 1.322 -0.5130 -1.2717 -0.6733 29971TIP3 H251423 2.355 7.901 1.384 -0.4508 0.2598 0.1539 29972TIP3 OH251424 2.331 0.724 2.897 0.0558 0.2272 0.3111 29972TIP3 H151425 2.400 0.657 2.903 -0.8278 -0.7640 -0.1726 29972TIP3 H251426 2.354 0.774 2.818 -0.7404 -1.2846 -0.9420 29973TIP3 OH251427 0.046 7.660 3.412 0.0174 -0.2244 0.0101 29973TIP3 H151428 0.093 7.635 3.491 -0.4929 0.7560 0.6570 29973TIP3 H251429 0.050 7.756 3.411 0.3356 -0.2207 -1.3627 29974TIP3 OH251430 2.062 6.460 1.082 -0.3739 0.1007 -0.6317 29974TIP3 H151431 2.062 6.381 1.029 -0.1644 -0.4516 0.1683 29974TIP3 H251432 1.978 6.502 1.063 -0.1251 0.1299 -1.6961 29975TIP3 OH251433 1.056 3.120 1.492 -0.3486 -0.5603 -0.1750 29975TIP3 H151434 1.151 3.122 1.482 -0.2819 -0.6001 0.3880 29975TIP3 H251435 1.024 3.079 1.412 0.0467 0.1654 -0.7171 29976TIP3 OH251436 4.133 10.691 8.350 0.5147 0.2120 -0.3168 29976TIP3 H151437 4.119 10.706 8.257 -0.1107 -1.1428 -0.4531 29976TIP3 H251438 4.060 10.637 8.378 0.0968 1.4664 1.2165 29977TIP3 OH251439 1.888 2.876 1.520 -0.7733 -0.1839 0.8601 29977TIP3 H151440 1.859 2.957 1.477 1.1484 -1.2118 -2.7713 29977TIP3 H251441 1.956 2.905 1.581 1.9715 0.9592 -2.4071 29978TIP3 OH251442 5.446 7.926 1.307 0.5615 0.9121 -0.2208 29978TIP3 H151443 5.448 7.837 1.273 2.5663 0.4450 0.9522 29978TIP3 H251444 5.402 7.977 1.238 -0.9461 -0.9847 -0.7710 29979TIP3 OH251445 3.257 10.316 7.942 0.2560 -0.1619 0.3541 29979TIP3 H151446 3.243 10.405 7.908 1.7887 -0.5387 -1.3945 29979TIP3 H251447 3.350 10.313 7.964 -0.0558 -0.9471 1.6966 29980TIP3 OH251448 1.571 4.187 0.868 -0.1768 0.2800 -0.7907 29980TIP3 H151449 1.616 4.198 0.952 -0.8235 -0.8516 -0.2758 29980TIP3 H251450 1.550 4.094 0.864 -1.2538 0.5455 -1.6432 29981TIP3 OH251451 5.504 9.717 3.701 0.3262 0.3094 -0.2735 29981TIP3 H151452 5.525 9.803 3.738 1.3210 0.1016 -0.3193 29981TIP3 H251453 5.541 9.655 3.764 2.5760 -0.0562 -1.8254 29982TIP3 OH251454 8.945 4.445 3.194 -0.7196 0.0995 -0.5590 29982TIP3 H151455 9.015 4.381 3.199 -0.9198 -0.1191 -0.5339 29982TIP3 H251456 8.988 4.530 3.207 -0.8077 -0.2023 2.4947 29983TIP3 OH251457 5.737 1.427 1.514 -0.0712 0.5402 -0.1307 29983TIP3 H151458 5.752 1.338 1.482 -1.3723 0.3325 -0.1931 29983TIP3 H251459 5.675 1.417 1.586 -1.7974 1.5601 -1.4072 29984TIP3 OH251460 5.239 0.718 1.279 0.1479 -0.0633 -0.2042 29984TIP3 H151461 5.302 0.780 1.314 -1.7365 1.2136 1.1504 29984TIP3 H251462 5.208 0.669 1.355 -0.6248 -0.5328 -0.7975 29985TIP3 OH251463 1.656 0.034 1.805 0.0873 -0.3614 0.1775 29985TIP3 H151464 1.734 0.046 1.751 -0.7629 -2.3986 -1.6640 29985TIP3 H251465 1.682 0.064 1.892 2.7296 -0.4488 -0.4951 29986TIP3 OH251466 6.718 7.273 2.618 0.3138 0.1513 -0.0860 29986TIP3 H151467 6.804 7.242 2.591 -0.6854 -2.0416 -0.9702 29986TIP3 H251468 6.711 7.248 2.710 0.2624 -0.5569 -0.2769 29987TIP3 OH251469 10.278 11.557 0.906 -0.6511 0.7803 -0.5029 29987TIP3 H151470 10.267 11.611 0.828 -1.3278 0.6417 -0.5071 29987TIP3 H251471 10.251 11.469 0.878 1.8242 0.0648 -0.9238 29988TIP3 OH251472 3.160 8.736 8.865 -0.4653 0.1636 0.1048 29988TIP3 H151473 3.195 8.767 8.949 -0.7399 1.6282 -0.3088 29988TIP3 H251474 3.150 8.641 8.878 1.4984 0.0308 0.9970 29989TIP3 OH251475 5.189 3.230 8.262 0.6352 -0.7356 -0.1679 29989TIP3 H151476 5.181 3.245 8.167 -1.1833 0.2066 0.0769 29989TIP3 H251477 5.260 3.288 8.289 0.6702 -0.4399 -0.8637 29990TIP3 OH251478 4.349 8.740 1.730 -0.4755 -0.1250 0.4429 29990TIP3 H151479 4.256 8.718 1.739 -1.1433 1.7397 -1.1647 29990TIP3 H251480 4.382 8.679 1.664 -0.0570 -1.8645 2.1302 29991TIP3 OH251481 0.680 7.962 7.036 -0.2674 0.2817 0.2770 29991TIP3 H151482 0.653 8.051 7.013 -1.1797 0.5885 2.2714 29991TIP3 H251483 0.661 7.955 7.130 1.6109 -1.3752 0.6045 29992TIP3 OH251484 0.188 2.443 8.710 0.2912 -0.1169 0.3059 29992TIP3 H151485 0.153 2.359 8.740 0.1276 -0.1160 0.1201 29992TIP3 H251486 0.112 2.501 8.710 -0.5136 -0.9123 -3.2245 29993TIP3 OH251487 0.642 6.992 7.031 0.1585 0.0619 -0.1354 29993TIP3 H151488 0.734 7.018 7.036 -0.0553 0.7785 0.3738 29993TIP3 H251489 0.639 6.924 6.964 1.2212 -0.6831 0.5473 29994TIP3 OH251490 11.143 2.117 9.470 0.0203 -0.0764 0.0407 29994TIP3 H151491 11.202 2.118 9.546 -0.2033 0.0501 0.2140 29994TIP3 H251492 11.198 2.143 9.396 0.4681 -1.1042 -0.0048 29995TIP3 OH251493 8.329 11.479 7.403 0.1218 0.4067 0.4763 29995TIP3 H151494 8.382 11.534 7.460 0.5976 -0.6045 1.0404 29995TIP3 H251495 8.376 11.477 7.320 1.2414 -0.8269 1.1022 29996TIP3 OH251496 3.183 2.335 0.927 -0.3964 0.4175 -0.1671 29996TIP3 H151497 3.212 2.408 0.982 -0.1282 1.2167 -1.3294 29996TIP3 H251498 3.121 2.288 0.981 -0.4771 1.4437 0.6675 29997TIP3 OH251499 0.367 9.662 8.248 -0.5296 -0.4304 0.5991 29997TIP3 H151500 0.443 9.654 8.190 -0.9462 -2.0106 0.2291 29997TIP3 H251501 0.395 9.723 8.316 1.4203 -1.6921 0.9999 29998TIP3 OH251502 9.593 8.865 10.573 0.1075 0.1202 -0.1032 29998TIP3 H151503 9.573 8.942 10.520 -0.2064 0.4149 0.4394 29998TIP3 H251504 9.680 8.884 10.609 -0.2453 0.5292 0.5630 29999TIP3 OH251505 0.144 8.988 1.286 -0.4347 0.4682 -0.1583 29999TIP3 H151506 0.203 9.063 1.298 -0.2884 0.2858 0.2812 29999TIP3 H251507 0.200 8.919 1.251 -0.5597 0.5475 -0.5168 30000TIP3 OH251508 6.188 5.485 0.315 0.0839 -0.0322 -0.0471 30000TIP3 H151509 6.262 5.546 0.312 -1.2735 1.7024 0.0432 30000TIP3 H251510 6.141 5.508 0.395 -0.6885 -0.9335 -0.2285 30001TIP3 OH251511 3.456 7.066 8.816 -0.5846 0.6275 0.0096 30001TIP3 H151512 3.549 7.085 8.832 -0.1439 1.2148 -2.6966 30001TIP3 H251513 3.457 6.986 8.763 -1.6296 0.4784 0.2072 30002TIP3 OH251514 6.872 9.219 1.631 -0.1870 -0.3682 0.2937 30002TIP3 H151515 6.824 9.242 1.710 -1.9560 -0.9565 -0.5546 30002TIP3 H251516 6.948 9.277 1.631 0.8336 -1.5470 3.2777 30003TIP3 OH251517 11.558 4.527 7.570 0.1110 -0.2045 -0.3398 30003TIP3 H151518 11.480 4.475 7.589 -0.5171 0.8911 0.1887 30003TIP3 H251519 11.525 4.616 7.558 1.3100 0.3193 0.1332 30004TIP3 OH251520 4.221 6.695 9.403 0.4099 -0.3343 0.0482 30004TIP3 H151521 4.300 6.738 9.435 -0.0742 1.2604 -0.8126 30004TIP3 H251522 4.166 6.766 9.370 -0.7239 -1.5553 -0.8034 30005TIP3 OH251523 1.761 9.628 1.609 0.3646 -0.3498 0.4662 30005TIP3 H151524 1.774 9.541 1.646 -0.5349 -0.7207 -0.0691 30005TIP3 H251525 1.666 9.642 1.611 0.5186 0.7988 0.9389 30006TIP3 OH251526 12.013 2.700 1.021 -0.4785 0.2436 0.0533 30006TIP3 H151527 12.044 2.762 0.956 0.1216 -0.9965 -0.8819 30006TIP3 H251528 11.932 2.739 1.055 1.0771 2.6438 1.2234 30007TIP3 OH251529 6.203 9.025 9.229 0.4451 0.0911 0.5363 30007TIP3 H151530 6.190 9.118 9.212 -0.0887 0.2146 1.5082 30007TIP3 H251531 6.273 9.022 9.294 0.9912 -0.2338 -0.0610 30008TIP3 OH251532 9.729 0.825 0.101 -0.1713 0.0347 -0.1030 30008TIP3 H151533 9.716 0.917 0.078 3.0398 0.7145 0.2866 30008TIP3 H251534 9.677 0.812 0.180 -1.1585 1.3410 -0.5058 30009TIP3 OH251535 1.515 11.253 2.563 0.2844 0.2560 0.0320 30009TIP3 H151536 1.542 11.312 2.633 0.1534 -0.7914 0.9870 30009TIP3 H251537 1.442 11.297 2.520 0.8574 1.2516 0.0565 30010TIP3 OH251538 4.005 4.773 9.518 -0.3538 -0.4743 0.1840 30010TIP3 H151539 3.973 4.747 9.432 -0.0331 -0.6737 0.1216 30010TIP3 H251540 4.042 4.692 9.555 -0.2533 -0.3298 0.4026 30011TIP3 OH251541 5.742 9.324 10.889 0.1993 -0.6169 -0.0154 30011TIP3 H151542 5.737 9.259 10.959 1.7113 1.8357 2.5869 30011TIP3 H251543 5.835 9.340 10.877 -0.0471 -0.5565 -2.2688 30012TIP3 OH251544 0.029 5.078 2.452 0.0666 0.7362 -0.1541 30012TIP3 H151545 12.135 5.096 2.523 -1.0523 0.7619 -1.1096 30012TIP3 H251546 0.002 5.135 2.381 -0.6290 -1.2560 -1.5928 30013TIP3 OH251547 0.024 0.107 1.470 -0.3847 -0.7534 0.2931 30013TIP3 H151548 12.110 0.076 1.429 -0.7253 -0.1036 0.4689 30013TIP3 H251549 0.081 0.030 1.471 -0.6410 -0.9719 -0.7282 30014TIP3 OH251550 9.767 10.404 2.406 0.7175 -0.2188 0.0482 30014TIP3 H151551 9.685 10.357 2.422 -0.3381 2.1642 2.3649 30014TIP3 H251552 9.751 10.454 2.326 0.5216 -0.9600 -0.3822 30015TIP3 OH251553 9.380 7.690 0.161 -0.3629 0.3511 -0.3276 30015TIP3 H151554 9.310 7.627 0.180 -0.5942 0.7262 0.0945 30015TIP3 H251555 9.342 7.775 0.184 0.8702 0.3976 1.7576 30016TIP3 OH251556 10.059 8.528 7.521 0.0520 -0.0803 -0.5897 30016TIP3 H151557 10.011 8.499 7.443 0.2364 1.1704 -1.1847 30016TIP3 H251558 10.150 8.532 7.493 -0.0148 1.4351 -0.6549 30017TIP3 OH251559 5.932 9.735 0.972 0.2811 -0.6572 0.1692 30017TIP3 H151560 5.883 9.661 1.006 -0.0331 -1.5103 -1.9930 30017TIP3 H251561 5.867 9.804 0.959 0.2980 -0.5402 0.6994 30018TIP3 OH251562 8.310 10.120 0.408 -0.1757 -0.2430 -0.5304 30018TIP3 H151563 8.405 10.123 0.420 -0.2702 -0.6787 0.3574 30018TIP3 H251564 8.291 10.029 0.385 -0.3594 -0.1070 -0.9344 30019TIP3 OH251565 9.537 0.624 9.704 0.6352 -0.4751 -0.2711 30019TIP3 H151566 9.506 0.636 9.794 1.4999 -1.8369 0.2311 30019TIP3 H251567 9.472 0.566 9.664 -0.8590 1.6871 -1.2016 30020TIP3 OH251568 0.643 9.242 9.816 -0.6651 -0.5990 -0.4784 30020TIP3 H151569 0.591 9.318 9.789 0.6762 0.5028 -0.0813 30020TIP3 H251570 0.658 9.255 9.909 -0.0795 -1.1281 -0.4914 30021TIP3 OH251571 2.755 0.440 10.767 0.5520 0.3345 -0.6159 30021TIP3 H151572 2.808 0.520 10.769 0.2907 0.4925 0.1982 30021TIP3 H251573 2.769 0.400 10.852 -1.2414 0.7720 -0.0743 30022TIP3 OH251574 10.450 1.805 1.570 -0.1685 0.4426 -0.2366 30022TIP3 H151575 10.503 1.728 1.551 1.4466 0.3810 3.4931 30022TIP3 H251576 10.368 1.791 1.523 0.7276 -2.6646 -1.0888 30023TIP3 OH251577 10.468 2.527 3.119 -0.2978 0.1491 -0.3214 30023TIP3 H151578 10.420 2.508 3.039 1.1826 -0.0863 -1.1861 30023TIP3 H251579 10.439 2.460 3.181 -2.0475 0.8131 -0.3578 30024TIP3 OH251580 0.240 11.508 1.219 -0.0257 -0.0279 -0.1599 30024TIP3 H151581 0.182 11.506 1.143 0.5496 -0.1099 -0.5983 30024TIP3 H251582 0.325 11.535 1.184 0.3979 -0.6723 0.3449 30025TIP3 OH251583 1.267 7.804 3.286 -0.0014 0.3646 0.1499 30025TIP3 H151584 1.255 7.718 3.328 -2.4134 -0.2327 -1.5736 30025TIP3 H251585 1.362 7.815 3.282 0.3804 -2.1144 0.6464 30026TIP3 OH251586 7.762 4.742 2.395 0.4279 0.0747 0.0395 30026TIP3 H151587 7.712 4.732 2.476 1.2708 -0.3044 0.5380 30026TIP3 H251588 7.726 4.676 2.336 0.3087 -0.1626 0.3744 30027TIP3 OH251589 9.689 0.495 1.982 -0.4675 0.0867 0.3364 30027TIP3 H151590 9.720 0.532 1.898 0.5324 1.3470 1.2136 30027TIP3 H251591 9.612 0.443 1.958 -0.1241 0.2902 -1.3853 30028TIP3 OH251592 2.984 10.631 8.919 0.5934 -0.2889 -0.4025 30028TIP3 H151593 3.007 10.595 8.834 0.4648 1.9395 -1.4451 30028TIP3 H251594 2.973 10.725 8.904 -2.9152 -0.2532 1.3209 30029TIP3 OH251595 4.998 5.508 1.769 -0.4785 0.0412 0.2429 30029TIP3 H151596 5.087 5.536 1.790 -1.2039 2.0292 0.9547 30029TIP3 H251597 4.948 5.524 1.850 -1.9087 1.1388 -0.7895 30030TIP3 OH251598 0.321 7.566 7.882 -0.4470 -0.3419 0.3556 30030TIP3 H151599 0.244 7.610 7.917 -0.0101 2.3403 -1.8159 30030TIP3 H251600 0.391 7.589 7.943 -0.9667 -1.5418 1.4815 30031TIP3 OH251601 6.409 1.446 10.328 0.0492 0.6472 -0.0486 30031TIP3 H151602 6.359 1.482 10.402 -1.5336 -0.6463 -0.4284 30031TIP3 H251603 6.411 1.518 10.264 -1.7752 0.6146 -0.2021 30032TIP3 OH251604 10.918 3.564 2.350 0.2882 0.1159 0.1225 30032TIP3 H151605 10.982 3.634 2.364 -0.9766 0.9612 2.2536 30032TIP3 H251606 10.901 3.565 2.256 1.1720 1.8863 -0.0550 30033TIP3 OH251607 6.472 0.457 1.895 -0.0749 -0.2888 0.1935 30033TIP3 H151608 6.567 0.444 1.902 -0.3719 -2.0876 2.0242 30033TIP3 H251609 6.452 0.435 1.804 1.2140 -0.2985 -0.1166 30034TIP3 OH251610 9.893 1.370 9.176 0.4521 -0.6768 0.2527 30034TIP3 H151611 9.957 1.434 9.146 -0.1946 0.2756 0.8277 30034TIP3 H251612 9.935 1.286 9.161 0.9294 -0.1877 -1.4671 30035TIP3 OH251613 6.740 5.004 9.952 -0.3179 -0.6311 0.0407 30035TIP3 H151614 6.678 5.070 9.985 -0.8619 0.0553 -2.2143 30035TIP3 H251615 6.711 4.922 9.993 -1.7613 -0.0478 0.2558 30036TIP3 OH251616 2.781 1.260 8.929 -0.3317 0.0719 0.3383 30036TIP3 H151617 2.766 1.215 8.845 -1.8113 0.1593 0.5223 30036TIP3 H251618 2.873 1.286 8.927 0.1415 -1.5352 -0.4769 30037TIP3 OH251619 0.524 5.256 9.391 0.2568 0.2945 0.1862 30037TIP3 H151620 0.434 5.266 9.421 0.3526 -0.4000 0.7209 30037TIP3 H251621 0.546 5.342 9.354 -1.1897 -0.0375 -1.5479 30038TIP3 OH251622 11.177 11.752 10.028 0.7990 -0.7362 -0.2433 30038TIP3 H151623 11.222 11.774 9.946 0.5128 1.7891 0.1782 30038TIP3 H251624 11.085 11.740 10.002 0.7078 0.0634 -0.3313 30039TIP3 OH251625 6.302 6.056 2.869 0.0248 0.2124 -0.7282 30039TIP3 H151626 6.344 5.970 2.873 0.2356 0.3630 1.2193 30039TIP3 H251627 6.373 6.119 2.876 -0.2919 0.5085 -0.0933 30040TIP3 OH251628 5.755 6.135 2.217 -0.6232 -0.1645 -0.0534 30040TIP3 H151629 5.737 6.214 2.166 -0.3520 0.2014 0.4110 30040TIP3 H251630 5.673 6.086 2.215 -0.6661 -0.0658 -0.6881 30041TIP3 OH251631 4.630 4.119 1.308 -0.8075 -0.0951 -0.5425 30041TIP3 H151632 4.618 4.127 1.214 0.7070 -0.5357 -0.7933 30041TIP3 H251633 4.712 4.164 1.327 -0.9347 -0.2717 0.5200 30042TIP3 OH251634 6.867 4.381 8.741 -0.3523 0.1147 -0.6368 30042TIP3 H151635 6.920 4.457 8.716 -0.4655 0.7510 0.8948 30042TIP3 H251636 6.874 4.378 8.837 -0.3230 -1.8487 -0.6625 30043TIP3 OH251637 9.862 4.471 3.491 -0.0797 0.2038 -0.7029 30043TIP3 H151638 9.920 4.413 3.441 -1.7636 0.2318 -2.8550 30043TIP3 H251639 9.884 4.559 3.460 0.0866 0.4017 -0.0351 30044TIP3 OH251640 9.565 5.668 3.232 0.0113 0.0536 0.2546 30044TIP3 H151641 9.610 5.657 3.148 1.5751 -0.6401 1.1604 30044TIP3 H251642 9.501 5.597 3.234 0.7588 -0.6372 0.1412 30045TIP3 OH251643 8.098 7.174 9.371 -0.3601 -0.4092 0.3757 30045TIP3 H151644 8.158 7.177 9.296 0.9625 -1.0751 1.3717 30045TIP3 H251645 8.012 7.160 9.332 0.4595 -2.0697 -0.9749 30046TIP3 OH251646 9.697 0.383 10.113 -0.2386 0.2465 0.3453 30046TIP3 H151647 9.652 0.327 10.048 0.3054 -2.6484 2.2544 30046TIP3 H251648 9.636 0.387 10.186 -0.7480 3.2964 -0.1473 30047TIP3 OH251649 8.419 2.220 10.603 0.0574 0.1923 -0.4757 30047TIP3 H151650 8.469 2.266 10.670 0.7235 -0.2603 -0.6616 30047TIP3 H251651 8.422 2.128 10.628 -1.2376 0.2229 -0.1309 30048TIP3 OH251652 9.434 11.338 3.844 -0.5417 0.0573 -0.6803 30048TIP3 H151653 9.459 11.423 3.880 1.4965 -1.2255 1.1202 30048TIP3 H251654 9.351 11.355 3.799 -1.2378 2.5907 1.3336 30049TIP3 OH251655 0.987 5.773 9.327 -0.2834 -0.3408 -0.5044 30049TIP3 H151656 0.906 5.747 9.372 -0.9772 1.2008 -0.7763 30049TIP3 H251657 0.965 5.767 9.234 0.4710 -1.5023 -0.6227 30050TIP3 OH251658 10.063 2.944 2.048 0.3864 0.0652 0.1523 30050TIP3 H151659 10.158 2.931 2.055 0.5487 -0.4964 -2.1174 30050TIP3 H251660 10.051 2.985 1.963 -1.4586 -0.5631 0.0664 30051TIP3 OH251661 10.844 11.959 0.284 -0.1071 -0.0232 0.5198 30051TIP3 H151662 10.841 12.046 0.324 1.4121 0.5275 -0.4270 30051TIP3 H251663 10.935 11.951 0.254 0.1146 -2.4670 1.6916 30052TIP3 OH251664 4.530 9.292 8.504 0.4032 -0.3732 -1.0490 30052TIP3 H151665 4.467 9.344 8.553 -1.0280 -1.3412 -1.7924 30052TIP3 H251666 4.608 9.347 8.499 -0.6755 1.2335 -0.8720 30053TIP3 OH251667 10.985 4.687 1.236 0.1087 -0.5133 -0.1734 30053TIP3 H151668 10.964 4.605 1.280 -2.4845 -0.3839 -0.9837 30053TIP3 H251669 10.968 4.671 1.144 2.1581 0.2053 -0.7286 30054TIP3 OH251670 8.607 11.227 0.401 0.3561 -0.0047 -0.1723 30054TIP3 H151671 8.573 11.139 0.390 0.4229 -0.0968 0.3527 30054TIP3 H251672 8.546 11.270 0.461 1.4849 -0.3651 1.2835 30055TIP3 OH251673 8.256 10.649 1.734 -0.7356 0.0300 -0.2377 30055TIP3 H151674 8.185 10.693 1.688 1.3184 2.1343 -1.6565 30055TIP3 H251675 8.268 10.699 1.814 -0.6913 -0.1601 -0.1248 30056TIP3 OH251676 0.747 6.553 10.812 -0.4404 -0.0352 0.5412 30056TIP3 H151677 0.736 6.527 10.720 0.6286 0.4752 0.2490 30056TIP3 H251678 0.685 6.498 10.860 -0.3239 -1.0116 -0.3763 30057TIP3 OH251679 7.648 11.064 2.731 -0.3116 0.4721 0.6960 30057TIP3 H151680 7.647 11.112 2.814 0.9159 -1.6677 2.0625 30057TIP3 H251681 7.708 10.991 2.747 0.5922 0.4093 -2.3572 30058TIP3 OH251682 4.614 5.090 0.216 -0.3431 0.4965 0.3222 30058TIP3 H151683 4.593 5.011 0.165 -1.0735 2.3117 -2.4089 30058TIP3 H251684 4.529 5.122 0.247 0.0160 -0.1051 2.0410 30059TIP3 OH251685 4.469 6.195 2.568 -0.2225 -0.4660 0.1094 30059TIP3 H151686 4.462 6.116 2.515 0.1737 0.6456 -1.6993 30059TIP3 H251687 4.385 6.240 2.556 0.2797 0.3356 -0.5187 30060TIP3 OH251688 9.237 0.385 1.284 -0.4080 0.0007 -0.5410 30060TIP3 H151689 9.186 0.321 1.234 -1.0068 0.3296 -0.3575 30060TIP3 H251690 9.305 0.332 1.327 -1.2834 -0.6125 0.1241 30061TIP3 OH251691 0.651 6.180 7.949 0.5176 0.8042 -0.0187 30061TIP3 H151692 0.710 6.224 7.888 -0.1123 -0.3244 -1.5063 30061TIP3 H251693 0.565 6.183 7.905 -0.2188 1.0754 1.3967 30062TIP3 OH251694 9.440 10.986 0.669 -0.1469 0.3899 -0.0843 30062TIP3 H151695 9.523 10.964 0.627 -0.4735 -3.3110 0.9482 30062TIP3 H251696 9.388 11.025 0.598 0.9005 -1.4263 -1.9540 30063TIP3 OH251697 6.014 6.849 1.964 -0.3186 0.4264 -0.2135 30063TIP3 H151698 6.087 6.889 1.916 1.1576 -0.3380 1.2671 30063TIP3 H251699 6.013 6.897 2.048 1.5239 -2.4501 1.6363 30064TIP3 OH251700 8.150 3.741 8.848 0.2745 -0.2996 0.2870 30064TIP3 H151701 8.194 3.779 8.924 0.3278 -2.9544 1.6945 30064TIP3 H251702 8.183 3.792 8.774 0.8859 1.8249 1.9013 30065TIP3 OH251703 9.248 6.007 8.574 0.9874 0.1187 -0.0189 30065TIP3 H151704 9.300 6.081 8.543 0.1971 0.0596 -1.6220 30065TIP3 H251705 9.173 6.047 8.619 0.3422 0.3566 -1.2423 30066TIP3 OH251706 2.600 8.814 7.840 -0.1548 -0.3738 -0.1375 30066TIP3 H151707 2.688 8.779 7.855 -1.0247 -1.9316 1.7355 30066TIP3 H251708 2.607 8.908 7.858 0.9343 -0.6272 0.8094 30067TIP3 OH251709 5.005 5.559 8.556 0.6865 0.7241 -0.5594 30067TIP3 H151710 5.044 5.531 8.473 0.1988 0.3069 -0.6478 30067TIP3 H251711 4.913 5.537 8.548 0.7686 -0.0270 0.3953 30068TIP3 OH251712 1.529 5.543 10.765 0.4287 -0.3304 0.1092 30068TIP3 H151713 1.568 5.544 10.678 0.8720 1.5842 0.2741 30068TIP3 H251714 1.446 5.498 10.754 0.0096 0.7402 -1.5452 30069TIP3 OH251715 9.411 9.691 1.789 -0.1734 0.2884 0.6661 30069TIP3 H151716 9.478 9.758 1.796 -0.6732 1.1007 -1.5074 30069TIP3 H251717 9.339 9.722 1.844 0.5047 0.3340 1.5288 30070TIP3 OH251718 3.382 12.044 1.708 0.5503 0.0306 -0.1783 30070TIP3 H151719 3.313 12.018 1.769 1.6877 0.6704 1.4660 30070TIP3 H251720 3.375 12.139 1.703 1.7954 0.2050 0.7035 30071TIP3 OH251721 10.373 0.046 1.332 0.1839 0.0067 0.2017 30071TIP3 H151722 10.355 0.008 1.418 -0.0319 -0.1354 0.0960 30071TIP3 H251723 10.433 0.119 1.349 1.2924 -0.9008 0.3274 30072TIP3 OH251724 3.847 2.463 10.256 0.7229 -0.5219 -0.0172 30072TIP3 H151725 3.775 2.479 10.317 0.5334 0.0030 -0.3652 30072TIP3 H251726 3.847 2.368 10.243 -0.5070 -0.4500 -0.7105 30073TIP3 OH251727 4.909 7.772 2.678 0.1609 0.2194 0.6520 30073TIP3 H151728 4.845 7.719 2.630 0.3404 -1.3234 2.0348 30073TIP3 H251729 4.856 7.821 2.741 0.1861 0.2994 0.6120 30074TIP3 OH251730 12.140 7.760 1.283 0.6323 0.3882 -0.5007 30074TIP3 H151731 12.063 7.731 1.330 0.3853 2.3104 0.3689 30074TIP3 H251732 0.001 7.683 1.234 -1.3236 -0.5956 -0.1931 30075TIP3 OH251733 0.230 1.061 10.965 -0.6403 -0.0673 -0.3952 30075TIP3 H151734 0.181 1.115 10.903 0.6880 0.4426 -1.0363 30075TIP3 H251735 0.290 1.011 10.911 0.3480 0.1767 0.4459 30076TIP3 OH251736 5.335 4.960 2.553 0.3428 0.3228 -0.1168 30076TIP3 H151737 5.382 4.878 2.571 0.1264 0.1149 -0.4760 30076TIP3 H251738 5.335 5.007 2.636 -1.4797 -1.0359 0.7044 30077TIP3 OH251739 1.023 4.997 1.331 -0.2501 -0.3718 0.2946 30077TIP3 H151740 1.083 4.974 1.402 1.1889 1.9034 -0.0508 30077TIP3 H251741 0.977 5.075 1.364 0.2629 0.5686 -1.1024 30078TIP3 OH251742 5.935 12.141 2.603 -0.2348 -0.1720 0.1781 30078TIP3 H151743 5.901 0.049 2.555 0.9587 1.5297 1.8952 30078TIP3 H251744 5.949 12.074 2.535 -0.7973 1.3015 -1.4639 30079TIP3 OH251745 8.078 8.212 8.031 0.0045 -0.1601 0.5014 30079TIP3 H151746 8.105 8.303 8.022 -2.1828 0.4539 -0.5981 30079TIP3 H251747 8.153 8.161 8.002 1.7402 1.1941 2.3408 30080TIP3 OH251748 9.835 0.624 0.354 0.2481 -0.5594 0.1943 30080TIP3 H151749 9.895 0.653 0.285 -1.1104 0.5775 -0.5467 30080TIP3 H251750 9.875 0.656 0.435 0.7088 0.0510 -0.2681 30081TIP3 OH251751 11.924 6.334 8.657 0.3192 -0.3691 -0.2378 30081TIP3 H151752 11.839 6.377 8.648 -0.0595 -0.4431 2.2513 30081TIP3 H251753 11.908 6.263 8.720 1.1111 -3.7186 -3.4740 30082TIP3 OH251754 0.943 1.946 3.251 -0.1120 0.5144 -0.2933 30082TIP3 H151755 0.857 1.913 3.275 0.3554 0.6742 1.8408 30082TIP3 H251756 0.935 2.041 3.255 0.5773 0.5408 1.8563 30083TIP3 OH251757 9.990 0.363 1.006 -0.1677 -0.1861 0.1930 30083TIP3 H151758 9.941 0.338 0.927 0.2110 -0.5042 0.0565 30083TIP3 H251759 9.932 0.338 1.078 1.1224 -3.7838 0.1818 30084TIP3 OH251760 7.045 11.966 0.814 -0.0880 0.2068 0.5108 30084TIP3 H151761 7.105 12.041 0.823 -0.4157 0.7603 -1.3956 30084TIP3 H251762 6.995 11.986 0.735 0.0273 -2.1778 -0.2234 30085TIP3 OH251763 9.331 11.613 10.985 0.0968 0.1026 -0.1515 30085TIP3 H151764 9.405 11.671 11.004 0.7410 -0.7015 -0.1585 30085TIP3 H251765 9.284 11.657 10.914 -0.2963 1.3545 0.8475 30086TIP3 OH251766 2.311 8.571 2.921 -0.3391 0.3050 0.5319 30086TIP3 H151767 2.382 8.597 2.979 -1.6096 1.3820 1.6744 30086TIP3 H251768 2.278 8.489 2.959 1.1504 -0.9882 -0.8226 30087TIP3 OH251769 7.743 4.983 9.304 -0.7928 -0.1667 0.0142 30087TIP3 H151770 7.706 5.021 9.384 -1.2199 -0.0338 -0.2353 30087TIP3 H251771 7.740 4.889 9.318 -0.9822 -0.1480 0.1074 30088TIP3 OH251772 3.080 0.029 10.615 -0.3367 -0.1802 0.2606 30088TIP3 H151773 3.017 12.125 10.612 -0.2675 -0.3688 2.3958 30088TIP3 H251774 3.027 0.108 10.615 -0.4207 -0.1703 -1.6859 30089TIP3 OH251775 0.165 2.508 3.040 -0.2418 0.4829 0.2177 30089TIP3 H151776 0.117 2.573 2.988 -1.1129 1.1029 1.7279 30089TIP3 H251777 0.122 2.510 3.126 0.4113 -1.3319 0.6230 30090TIP3 OH251778 2.107 3.451 9.673 -0.0550 -0.2706 0.0879 30090TIP3 H151779 2.102 3.519 9.741 -1.0041 2.1464 -2.1977 30090TIP3 H251780 2.167 3.487 9.608 -0.1350 -1.9304 -0.9458 30091TIP3 OH251781 1.526 5.410 2.106 0.7951 -0.2722 -0.7000 30091TIP3 H151782 1.493 5.499 2.101 0.0682 -0.4962 -0.0939 30091TIP3 H251783 1.448 5.355 2.109 1.1960 -0.8146 0.8000 30092TIP3 OH251784 11.590 10.341 0.343 -0.0406 -0.5773 -0.1912 30092TIP3 H151785 11.605 10.292 0.262 0.4320 0.4724 -0.7565 30092TIP3 H251786 11.667 10.324 0.397 0.8149 0.6770 -0.9801 30093TIP3 OH251787 1.814 0.243 0.754 0.7900 -0.0791 -0.1388 30093TIP3 H151788 1.902 0.268 0.782 0.4678 0.9233 0.0456 30093TIP3 H251789 1.813 0.148 0.759 1.7379 -0.0824 0.2431 30094TIP3 OH251790 5.668 1.189 8.586 0.2663 -0.1624 -0.0994 30094TIP3 H151791 5.612 1.114 8.606 1.5608 -0.8839 0.9186 30094TIP3 H251792 5.757 1.158 8.600 0.8293 1.6763 0.7306 30095TIP3 OH251793 11.432 5.320 0.465 -0.3443 -0.5604 0.7012 30095TIP3 H151794 11.456 5.405 0.429 0.5582 -1.2712 -0.4340 30095TIP3 H251795 11.381 5.341 0.543 -0.1490 1.0169 0.4391 30096TIP3 OH251796 9.067 10.873 9.268 -0.4252 0.6309 0.9734 30096TIP3 H151797 9.018 10.936 9.216 1.1556 0.8472 -0.3482 30096TIP3 H251798 9.145 10.921 9.296 -0.6538 0.1441 2.5381 30097TIP3 OH251799 1.478 8.415 8.564 -0.0356 0.6333 -0.3855 30097TIP3 H151800 1.500 8.352 8.496 0.3393 1.5545 -1.1316 30097TIP3 H251801 1.455 8.495 8.517 -1.5749 0.7517 0.4951 30098TIP3 OH251802 4.084 0.424 0.957 0.2273 0.6949 -0.2109 30098TIP3 H151803 4.117 0.363 1.022 1.8354 0.9628 -0.7190 30098TIP3 H251804 4.072 0.371 0.878 -3.3050 0.0153 0.6420 30099TIP3 OH251805 10.588 12.030 0.396 0.2199 -0.1587 -0.8319 30099TIP3 H151806 10.615 12.114 0.434 -0.3040 -0.1860 -0.3885 30099TIP3 H251807 10.662 12.004 0.341 -0.3522 1.5248 -2.5186 30100TIP3 OH251808 10.001 1.139 1.855 -0.0205 0.5796 0.2028 30100TIP3 H151809 10.075 1.123 1.913 -0.8920 -3.5850 0.4067 30100TIP3 H251810 9.927 1.155 1.913 0.0349 1.4128 0.0620 30101TIP3 OH251811 11.730 1.150 7.676 -0.2512 -0.3006 0.0766 30101TIP3 H151812 11.803 1.092 7.654 0.8770 0.5736 1.4118 30101TIP3 H251813 11.670 1.094 7.726 1.3396 -0.1345 2.3038 30102TIP3 OH251814 8.637 12.053 3.518 -0.6600 -0.3504 -0.1588 30102TIP3 H151815 8.604 11.973 3.477 -1.3725 -0.1569 0.0325 30102TIP3 H251816 8.726 12.062 3.483 -1.0103 -0.5545 -1.1433 30103TIP3 OH251817 11.780 5.846 8.529 0.5958 0.5376 -0.5743 30103TIP3 H151818 11.763 5.768 8.582 1.1427 0.5881 -0.3170 30103TIP3 H251819 11.721 5.913 8.564 0.3691 0.3391 -0.5716 30104TIP3 OH251820 11.642 8.307 8.233 -0.0247 -0.1407 0.1401 30104TIP3 H151821 11.666 8.305 8.325 -1.1251 2.7766 0.5745 30104TIP3 H251822 11.548 8.290 8.231 -0.1078 0.3407 -0.3859 30105TIP3 OH251823 5.852 6.674 3.126 0.1779 -0.2425 0.3381 30105TIP3 H151824 5.860 6.578 3.133 -0.0658 -0.4099 -1.4126 30105TIP3 H251825 5.800 6.689 3.048 -2.6463 1.2962 2.3568 30106TIP3 OH251826 9.386 4.080 10.991 0.0001 -0.3692 0.1681 30106TIP3 H151827 9.469 4.127 11.004 -1.5055 2.3399 0.7141 30106TIP3 H251828 9.349 4.072 0.012 -0.3973 -1.4762 -0.0768 30107TIP3 OH251829 3.450 1.426 9.416 -0.4827 0.1906 0.1632 30107TIP3 H151830 3.366 1.471 9.409 -0.3350 0.2920 -1.1763 30107TIP3 H251831 3.454 1.398 9.507 -1.7041 0.6913 0.3956 30108TIP3 OH251832 10.071 2.936 10.123 0.7912 0.2854 -0.6520 30108TIP3 H151833 10.138 3.003 10.130 -0.0985 1.1817 -0.4395 30108TIP3 H251834 10.102 2.865 10.180 0.8901 1.2679 0.5626 30109TIP3 OH251835 1.008 9.584 10.890 0.0617 -0.4478 -0.1074 30109TIP3 H151836 0.954 9.513 10.856 -0.0594 -0.5771 0.3465 30109TIP3 H251837 0.955 9.663 10.876 0.1140 -0.4711 -0.4350 30110TIP3 OH251838 6.041 8.835 10.552 0.0650 0.0656 -0.3990 30110TIP3 H151839 5.969 8.796 10.601 -0.6727 1.5688 -0.2257 30110TIP3 H251840 6.110 8.848 10.617 -0.4571 0.9191 0.0087 30111TIP3 OH251841 0.120 4.249 2.316 0.1593 -0.5381 0.4866 30111TIP3 H151842 0.102 4.166 2.271 0.4731 -1.0328 1.2532 30111TIP3 H251843 0.200 4.233 2.365 0.8546 0.5809 -0.2341 30112TIP3 OH251844 10.032 2.355 0.876 -0.2866 -0.0275 0.2010 30112TIP3 H151845 10.076 2.348 0.961 0.4621 -2.1520 -0.2944 30112TIP3 H251846 9.995 2.267 0.861 -0.3114 0.2751 -1.7093 30113TIP3 OH251847 5.106 0.349 0.609 0.1738 0.0586 0.2002 30113TIP3 H151848 5.049 0.296 0.555 -0.3633 0.0203 0.7960 30113TIP3 H251849 5.175 0.290 0.637 -0.3251 -0.2873 0.7164 30114TIP3 OH251850 3.117 5.936 2.921 -0.3519 0.0313 -0.2629 30114TIP3 H151851 3.156 5.937 3.009 0.8723 -1.5139 -0.7376 30114TIP3 H251852 3.145 5.852 2.884 -1.5383 0.2921 -1.8338 30115TIP3 OH251853 2.171 2.202 0.587 0.4672 -0.5574 -0.0002 30115TIP3 H151854 2.198 2.182 0.677 1.2779 -1.3920 -0.4129 30115TIP3 H251855 2.153 2.116 0.548 0.4002 -0.2200 -0.7170 30116TIP3 OH251856 11.644 5.361 8.903 -0.6953 -0.0344 0.4723 30116TIP3 H151857 11.659 5.454 8.917 -1.7331 0.3570 -0.8204 30116TIP3 H251858 11.559 5.356 8.859 -1.4702 -1.7181 2.0198 30117TIP3 OH251859 10.163 2.707 10.230 0.4325 0.5105 0.1078 30117TIP3 H151860 10.187 2.711 10.137 0.3356 1.6314 0.1152 30117TIP3 H251861 10.102 2.633 10.236 0.7579 0.1721 -0.6453 30118TIP3 OH251862 7.691 11.687 8.991 0.2745 0.2992 0.1270 30118TIP3 H151863 7.713 11.768 9.037 0.8552 -0.4544 1.2115 30118TIP3 H251864 7.760 11.626 9.015 -1.0302 -1.0272 0.7016 30119TIP3 OH251865 11.359 0.172 0.741 0.0926 -0.0222 -0.0063 30119TIP3 H151866 11.447 0.167 0.703 -1.1499 1.0037 -3.3650 30119TIP3 H251867 11.308 0.109 0.691 -1.4755 0.6686 0.6751 30120TIP3 OH251868 7.557 6.923 2.802 0.4050 0.8908 -0.4233 30120TIP3 H151869 7.618 6.995 2.816 0.3933 1.2169 -1.8485 30120TIP3 H251870 7.542 6.923 2.707 -1.5597 0.6309 -0.1520 30121TIP3 OH251871 9.164 8.409 1.987 0.1822 0.2433 0.0929 30121TIP3 H151872 9.117 8.485 2.022 2.6433 1.5307 0.8354 30121TIP3 H251873 9.238 8.447 1.940 2.0446 -1.6901 1.3103 30122TIP3 OH251874 1.088 9.433 1.234 -0.0766 -0.7209 -0.4347 30122TIP3 H151875 1.119 9.367 1.298 -2.5891 -0.7222 0.9084 30122TIP3 H251876 1.018 9.388 1.186 -0.6036 0.4005 -0.7378 30123TIP3 OH251877 2.049 11.155 1.994 0.1117 -0.1648 -0.3273 30123TIP3 H151878 2.028 11.139 2.085 -0.7990 -4.5218 -1.0916 30123TIP3 H251879 2.068 11.249 1.990 1.3306 0.0509 4.4777 30124TIP3 OH251880 7.230 1.186 0.593 0.4349 -0.3183 -0.2893 30124TIP3 H151881 7.183 1.151 0.669 2.3756 -1.9579 0.2335 30124TIP3 H251882 7.230 1.114 0.530 -2.3633 1.4572 -2.5554 30125TIP3 OH251883 6.113 11.426 8.815 0.0681 -0.1348 -0.2209 30125TIP3 H151884 6.163 11.410 8.735 0.8865 -0.7152 0.3810 30125TIP3 H251885 6.142 11.513 8.844 -0.3765 0.1619 -0.6472 30126TIP3 OH251886 4.606 2.695 2.652 0.1476 -0.5054 0.2151 30126TIP3 H151887 4.549 2.664 2.722 1.3098 0.3782 1.5948 30126TIP3 H251888 4.650 2.616 2.620 -0.8315 -0.9969 0.0496 30127TIP3 OH251889 10.037 11.665 7.770 -0.0071 -0.6026 0.0505 30127TIP3 H151890 10.098 11.667 7.697 0.3074 0.8253 0.3153 30127TIP3 H251891 10.090 11.640 7.846 0.0553 -0.2938 0.1103 30128TIP3 OH251892 0.794 1.960 0.263 0.6828 -0.5611 -0.4707 30128TIP3 H151893 0.818 1.900 0.193 0.4025 -2.2049 0.7747 30128TIP3 H251894 0.877 1.981 0.307 0.9749 1.1169 -1.7199 30129TIP3 OH251895 2.589 0.788 7.497 0.0258 -0.3499 0.1022 30129TIP3 H151896 2.579 0.839 7.417 -0.1470 -1.3856 -0.5668 30129TIP3 H251897 2.559 0.700 7.472 -2.2557 -0.1760 1.9221 30130TIP3 OH251898 5.230 2.578 4.527 -0.1342 -0.3132 -0.3077 30130TIP3 H151899 5.294 2.540 4.468 0.4504 -1.6265 1.0967 30130TIP3 H251900 5.170 2.506 4.548 -0.9618 0.4034 -0.1263 30131TIP3 OH251901 5.935 7.976 9.778 -0.1322 0.2239 -0.1037 30131TIP3 H151902 5.895 8.062 9.787 1.6003 1.0412 0.3061 30131TIP3 H251903 5.907 7.946 9.691 -0.7705 1.1885 -0.2486 30132TIP3 OH251904 0.768 2.196 3.569 -0.6509 -0.4010 -0.2803 30132TIP3 H151905 0.862 2.188 3.586 -0.9100 -0.4051 1.2495 30132TIP3 H251906 0.754 2.145 3.489 0.8829 0.8100 -1.3758 30133TIP3 OH251907 5.742 0.014 0.309 -0.4238 0.1971 -0.3472 30133TIP3 H151908 5.746 12.156 0.217 -0.4387 -1.9716 0.2166 30133TIP3 H251909 5.778 12.107 0.356 1.6866 2.1337 1.3037 30134TIP3 OH251910 4.598 6.686 0.317 0.0102 -0.6545 -0.9190 30134TIP3 H151911 4.592 6.595 0.287 0.7627 -2.1294 2.8213 30134TIP3 H251912 4.529 6.694 0.383 0.9777 0.9876 -0.0357 30135TIP3 OH251913 8.934 1.385 9.285 -0.1140 -0.2353 -0.0242 30135TIP3 H151914 8.926 1.376 9.379 0.2728 0.6985 0.1042 30135TIP3 H251915 8.846 1.368 9.251 -0.3678 -0.0609 0.5422 30136TIP3 OH251916 3.444 6.766 10.221 0.0383 0.0868 0.2262 30136TIP3 H151917 3.409 6.688 10.177 -1.4714 0.7141 0.2668 30136TIP3 H251918 3.452 6.740 10.313 1.1481 -0.5417 -0.0351 30137TIP3 OH251919 11.224 4.992 2.801 0.2027 0.5719 -0.1296 30137TIP3 H151920 11.306 5.036 2.782 0.6335 -0.4796 -0.7689 30137TIP3 H251921 11.164 5.022 2.732 0.2634 0.7593 -0.1007 30138TIP3 OH251922 3.260 10.717 10.651 -0.3482 -0.3957 -0.0864 30138TIP3 H151923 3.232 10.656 10.719 -0.0939 -0.6723 -0.2232 30138TIP3 H251924 3.281 10.797 10.698 -1.4531 -0.1549 -0.0015 30139TIP3 OH251925 7.664 3.086 10.147 0.1946 -0.3240 0.5546 30139TIP3 H151926 7.638 3.102 10.237 -0.6400 -0.1248 0.2832 30139TIP3 H251927 7.591 3.038 10.108 -0.8506 2.1641 -0.8197 30140TIP3 OH251928 3.664 12.001 1.300 -0.1987 0.2585 0.3837 30140TIP3 H151929 3.650 11.908 1.281 1.9586 -1.3503 5.1210 30140TIP3 H251930 3.738 12.026 1.244 0.8475 -1.7045 0.7912 30141TIP3 OH251931 3.271 5.965 3.214 -0.2397 0.3008 0.1272 30141TIP3 H151932 3.230 5.905 3.276 0.6799 0.3835 0.8332 30141TIP3 H251933 3.340 5.914 3.173 0.8086 0.9551 1.0161 30142TIP3 OH251934 8.688 1.489 9.670 -0.5144 -0.1257 -0.1599 30142TIP3 H151935 8.629 1.429 9.625 -1.4015 0.0327 0.7501 30142TIP3 H251936 8.771 1.482 9.622 -1.2962 -0.2509 -1.5439 30143TIP3 OH251937 1.665 8.350 9.951 0.0051 0.1263 -0.6759 30143TIP3 H151938 1.589 8.306 9.991 0.2254 0.4201 0.0811 30143TIP3 H251939 1.681 8.301 9.870 0.1855 -1.1349 0.0924 30144TIP3 OH251940 0.652 1.308 3.849 0.0284 0.0174 -0.1122 30144TIP3 H151941 0.696 1.387 3.818 1.9234 -1.7910 -2.4385 30144TIP3 H251942 0.722 1.255 3.887 -1.4158 -0.1349 2.5736 30145TIP3 OH251943 4.960 10.000 8.150 -0.0789 -0.9676 -0.9074 30145TIP3 H151944 4.927 10.051 8.076 1.4253 0.9858 -0.3397 30145TIP3 H251945 4.951 10.058 8.225 1.9333 -1.3919 -0.2640 30146TIP3 OH251946 11.435 3.613 11.018 -0.0471 0.0793 0.0532 30146TIP3 H151947 11.358 3.642 10.969 -0.3790 -0.9179 -0.0469 30146TIP3 H251948 11.436 3.668 0.028 -0.1716 0.9041 -0.5217 30147TIP3 OH251949 9.198 0.958 3.150 0.7397 -0.0720 -0.0797 30147TIP3 H151950 9.207 1.036 3.204 2.2823 -0.0934 -0.2775 30147TIP3 H251951 9.113 0.970 3.106 0.4191 0.9207 0.7646 30148TIP3 OH251952 5.957 1.426 0.873 0.1541 -0.4168 -0.2938 30148TIP3 H151953 5.943 1.356 0.937 1.6168 -1.4313 -1.0096 30148TIP3 H251954 6.038 1.402 0.828 -0.3129 0.7463 -1.8935 30149TIP3 OH251955 7.213 8.196 9.367 -0.7280 0.7379 -0.5814 30149TIP3 H151956 7.244 8.122 9.420 -0.1815 1.3008 -0.0925 30149TIP3 H251957 7.282 8.262 9.376 -1.6915 1.7115 -0.1418 30150TIP3 OH251958 3.926 1.571 3.997 0.5429 0.1188 0.2961 30150TIP3 H151959 3.920 1.487 4.041 -0.8445 0.3988 0.6994 30150TIP3 H251960 3.848 1.619 4.027 0.2103 0.7781 -1.5084 30151TIP3 OH251961 5.681 9.079 0.271 -0.3520 0.0352 0.4129 30151TIP3 H151962 5.736 9.012 0.230 -1.5865 1.0536 -3.3353 30151TIP3 H251963 5.592 9.046 0.263 -1.0102 2.0223 -1.6796 30152TIP3 OH251964 11.433 8.451 0.356 0.3935 -0.8750 0.1018 30152TIP3 H151965 11.379 8.373 0.371 0.1739 -0.8289 -0.4162 30152TIP3 H251966 11.388 8.497 0.286 1.7777 -1.4762 -1.2272 30153TIP3 OH251967 11.391 7.947 2.191 -0.1823 -0.2733 -0.6310 30153TIP3 H151968 11.483 7.922 2.192 -0.3407 -0.9374 -1.4001 30153TIP3 H251969 11.346 7.872 2.152 -1.4288 -1.1502 2.2318 30154TIP3 OH251970 9.414 2.280 1.327 -0.1826 0.1972 -0.4541 30154TIP3 H151971 9.494 2.301 1.374 -1.1631 0.0980 1.3673 30154TIP3 H251972 9.361 2.360 1.332 -0.4073 0.1073 -1.2015 30155TIP3 OH251973 0.414 7.984 1.100 -0.5830 0.0081 -0.2936 30155TIP3 H151974 0.392 8.076 1.114 0.3165 0.1906 -0.0263 30155TIP3 H251975 0.505 7.977 1.128 0.1358 -0.4344 -2.5289 30156TIP3 OH251976 8.032 7.292 1.203 -0.4673 0.3053 0.1916 30156TIP3 H151977 7.974 7.363 1.231 -0.8996 -0.2630 0.7809 30156TIP3 H251978 8.090 7.332 1.139 -1.6627 0.8382 -0.5915 30157TIP3 OH251979 0.806 6.857 8.129 -0.2356 -0.0982 0.4630 30157TIP3 H151980 0.753 6.925 8.171 0.3868 -0.0325 1.1719 30157TIP3 H251981 0.853 6.815 8.202 1.0136 0.1377 -0.1705 30158TIP3 OH251982 0.764 8.064 8.846 -0.4451 -0.7081 -0.0980 30158TIP3 H151983 0.774 8.038 8.755 0.1912 -0.6280 -0.0588 30158TIP3 H251984 0.771 8.160 8.845 -0.5272 -0.6990 0.0242 30159TIP3 OH251985 11.649 0.614 0.538 -0.4179 -0.1919 -0.3276 30159TIP3 H151986 11.620 0.525 0.554 -0.2101 0.1273 2.1384 30159TIP3 H251987 11.583 0.669 0.581 1.1022 0.6938 0.9898 30160TIP3 OH251988 9.806 12.041 10.966 0.2069 -0.3267 0.0728 30160TIP3 H151989 9.811 11.967 11.026 -1.6283 -0.3843 0.1906 30160TIP3 H251990 9.898 12.065 10.950 0.7721 -1.4461 1.4677 30161TIP3 OH251991 7.769 8.758 2.195 -0.3306 -0.3154 -0.6669 30161TIP3 H151992 7.798 8.769 2.105 1.8647 -0.5887 -0.0652 30161TIP3 H251993 7.677 8.734 2.189 0.2212 -2.1850 -2.9399 30162TIP3 OH251994 4.473 0.046 3.140 -0.2845 -0.2728 0.0137 30162TIP3 H151995 4.483 0.123 3.195 1.1709 -0.3878 -0.0394 30162TIP3 H251996 4.561 0.007 3.138 -0.7142 -1.2400 -0.9515 30163TIP3 OH251997 9.849 2.227 1.814 0.1677 -0.2853 0.2190 30163TIP3 H151998 9.837 2.297 1.750 1.0848 -0.2911 0.0150 30163TIP3 H251999 9.789 2.158 1.787 -0.4299 0.2516 0.1654 30164TIP3 OH252000 11.390 6.230 3.796 0.0103 0.2870 -0.3412 30164TIP3 H152001 11.421 6.319 3.806 -1.3838 0.8301 -0.6337 30164TIP3 H252002 11.299 6.239 3.767 -1.6049 -1.1297 3.6393 30165TIP3 OH252003 1.368 1.432 1.197 -0.0478 -0.4163 -0.0861 30165TIP3 H152004 1.462 1.431 1.210 0.3689 2.3558 -1.8885 30165TIP3 H252005 1.357 1.438 1.102 -1.9739 0.3527 0.1285 30166TIP3 OH252006 1.016 6.585 9.434 0.0876 -0.7429 -0.0757 30166TIP3 H152007 1.088 6.594 9.371 0.4141 1.6060 0.5362 30166TIP3 H252008 1.046 6.518 9.496 0.9819 -1.0434 -0.8154 30167TIP3 OH252009 1.084 7.757 2.696 0.8646 0.0222 -0.1316 30167TIP3 H152010 1.155 7.700 2.726 0.5747 0.3179 1.1955 30167TIP3 H252011 1.101 7.841 2.739 0.3107 0.4131 -0.6562 30168TIP3 OH252012 5.663 7.035 7.546 0.4483 -0.8491 -0.5360 30168TIP3 H152013 5.662 7.109 7.486 0.2803 -1.0681 -0.8054 30168TIP3 H252014 5.754 7.026 7.573 0.0111 1.7012 2.3126 30169TIP3 OH252015 2.606 1.413 3.158 -0.3459 0.2745 0.1293 30169TIP3 H152016 2.552 1.341 3.124 0.2365 -1.0051 1.7323 30169TIP3 H252017 2.695 1.389 3.134 -0.0764 0.0618 1.2696 30170TIP3 OH252018 5.370 0.075 0.327 -0.1416 -0.3084 -0.5690 30170TIP3 H152019 5.352 0.168 0.324 -2.2127 -0.5157 1.8575 30170TIP3 H252020 5.417 0.062 0.410 -0.5130 -1.4669 -0.5126 30171TIP3 OH252021 6.404 10.009 9.667 0.0659 0.2892 0.5285 30171TIP3 H152022 6.360 9.953 9.604 0.5280 1.0234 -0.4721 30171TIP3 H252023 6.336 10.066 9.701 0.0110 0.6035 -0.1022 30172TIP3 OH252024 6.041 3.915 2.758 -0.1632 0.1823 -0.5493 30172TIP3 H152025 5.991 3.991 2.787 1.2986 1.2074 -0.5936 30172TIP3 H252026 6.007 3.896 2.671 0.6194 1.9067 -1.2731 30173TIP3 OH252027 2.365 11.163 9.911 -0.1118 -0.1372 -0.2781 30173TIP3 H152028 2.439 11.185 9.854 -0.2338 0.9827 -0.0299 30173TIP3 H252029 2.294 11.221 9.882 -0.9724 -1.3338 -0.6419 30174TIP3 OH252030 9.121 1.651 2.622 0.4056 -0.3010 -0.0026 30174TIP3 H152031 9.078 1.719 2.568 2.8676 0.9989 -0.4656 30174TIP3 H252032 9.049 1.611 2.670 -1.6721 -0.0420 -2.6134 30175TIP3 OH252033 1.448 3.465 7.570 -0.1247 0.3361 0.1647 30175TIP3 H152034 1.525 3.515 7.543 1.2631 -0.9906 1.5193 30175TIP3 H252035 1.481 3.378 7.590 -1.9118 -0.1651 1.2017 30176TIP3 OH252036 4.798 3.146 10.845 -0.0437 -0.1924 0.2721 30176TIP3 H152037 4.845 3.065 10.863 -1.3082 -0.4346 3.0443 30176TIP3 H252038 4.707 3.125 10.865 -0.9494 1.0464 -2.1848 30177TIP3 OH252039 4.437 5.827 8.179 0.9613 -0.1854 -0.2915 30177TIP3 H152040 4.514 5.771 8.185 0.1146 -1.3113 0.8702 30177TIP3 H252041 4.366 5.767 8.157 0.1235 0.5182 0.3897 30178TIP3 OH252042 8.735 1.449 1.589 -0.2045 -0.2846 0.1388 30178TIP3 H152043 8.645 1.437 1.620 0.1888 0.1451 1.5607 30178TIP3 H252044 8.787 1.391 1.645 0.7684 1.8582 1.6121 30179TIP3 OH252045 2.503 0.080 10.697 0.0918 0.3584 -0.1632 30179TIP3 H152046 2.519 0.175 10.695 -0.2395 0.4067 -0.5349 30179TIP3 H252047 2.502 0.058 10.790 -1.4782 0.9971 -0.0072 30180TIP3 OH252048 6.993 1.139 3.084 -0.3110 -0.1704 0.4341 30180TIP3 H152049 6.991 1.182 2.998 1.1064 0.6283 0.7662 30180TIP3 H252050 6.911 1.164 3.126 0.0654 1.4648 0.2545 30181TIP3 OH252051 1.869 2.154 8.823 -0.3428 -0.1748 -0.2764 30181TIP3 H152052 1.907 2.155 8.911 -1.3601 -1.0009 0.1956 30181TIP3 H252053 1.841 2.063 8.810 -0.5546 0.0259 -1.2999 30182TIP3 OH252054 10.299 6.046 10.916 0.2633 0.0956 -0.0643 30182TIP3 H152055 10.223 5.993 10.893 -1.5874 1.7096 1.9207 30182TIP3 H252056 10.360 5.985 10.957 -1.3535 -0.7196 1.2017 30183TIP3 OH252057 11.176 9.709 9.568 -0.1539 -0.0019 0.1104 30183TIP3 H152058 11.233 9.715 9.644 1.6044 -0.8173 -1.0826 30183TIP3 H252059 11.153 9.617 9.562 0.2082 -0.0513 -0.6622 30184TIP3 OH252060 6.132 7.481 1.294 0.4620 0.0813 -0.1690 30184TIP3 H152061 6.203 7.520 1.243 1.2288 -0.6769 0.2893 30184TIP3 H252062 6.145 7.387 1.286 -0.1693 -0.0589 0.3716 30185TIP3 OH252063 0.353 6.653 2.355 0.5040 0.0327 0.5051 30185TIP3 H152064 0.390 6.677 2.440 -0.8399 -0.3866 1.2430 30185TIP3 H252065 0.299 6.728 2.330 0.6066 0.0067 0.1967 30186TIP3 OH252066 10.044 6.236 2.629 -0.1368 -0.3516 -0.0640 30186TIP3 H152067 9.990 6.262 2.554 -0.7916 -0.2012 0.4433 30186TIP3 H252068 10.129 6.277 2.613 -0.4497 0.1698 -0.4260 30187TIP3 OH252069 12.124 1.516 9.518 0.1001 0.5755 0.2225 30187TIP3 H152070 12.053 1.484 9.463 0.5221 0.7225 -0.4225 30187TIP3 H252071 12.111 1.473 9.603 0.1839 -0.6601 -0.3763 30188TIP3 OH252072 11.318 6.259 1.579 -0.2842 -0.1785 -0.0298 30188TIP3 H152073 11.229 6.254 1.546 -0.5948 1.4098 0.4933 30188TIP3 H252074 11.372 6.279 1.502 -0.1551 -2.3832 -0.5827 30189TIP3 OH252075 6.586 0.905 8.886 0.3813 -0.7002 0.1582 30189TIP3 H152076 6.491 0.895 8.898 0.1431 0.9364 -0.0389 30189TIP3 H252077 6.601 0.999 8.896 2.0014 -0.9340 0.1912 30190TIP3 OH252078 5.014 9.377 1.125 0.0705 -0.0813 0.1053 30190TIP3 H152079 5.032 9.425 1.045 -1.5710 0.2908 -0.0748 30190TIP3 H252080 5.048 9.432 1.195 0.1667 0.3047 -0.2444 30191TIP3 OH252081 5.290 3.407 0.578 -0.3928 0.2884 -0.3875 30191TIP3 H152082 5.383 3.429 0.586 -0.1549 -1.2883 2.3952 30191TIP3 H252083 5.289 3.322 0.535 -0.4796 -0.0071 0.1868 30192TIP3 OH252084 1.963 5.251 1.548 0.0048 0.9495 0.3009 30192TIP3 H152085 2.045 5.250 1.599 -1.0207 -0.2111 2.0085 30192TIP3 H252086 1.992 5.256 1.457 2.0871 -1.5506 0.6988 30193TIP3 OH252087 6.764 2.546 1.556 -0.0759 -0.4180 0.1703 30193TIP3 H152088 6.817 2.591 1.490 -0.3295 -1.2706 -0.6477 30193TIP3 H252089 6.760 2.455 1.525 1.9785 -1.5070 2.7172 30194TIP3 OH252090 2.218 0.220 2.809 -0.3627 0.2702 -0.7776 30194TIP3 H152091 2.253 0.274 2.738 0.3028 -0.2730 -0.8825 30194TIP3 H252092 2.143 0.269 2.843 -0.3482 0.7964 -1.4903 30195TIP3 OH252093 6.347 0.631 0.943 -0.1556 -0.3670 0.3360 30195TIP3 H152094 6.367 0.582 0.863 1.0558 2.9198 -1.5597 30195TIP3 H252095 6.418 0.610 1.003 1.2993 0.3432 -1.0844 30196TIP3 OH252096 4.128 10.817 1.690 0.2156 0.1216 0.0747 30196TIP3 H152097 4.042 10.805 1.731 0.4593 -0.0590 0.5436 30196TIP3 H252098 4.189 10.819 1.764 0.6942 -0.4908 -0.2931 30197TIP3 OH252099 7.353 1.359 2.104 0.0970 -0.3828 -0.0379 30197TIP3 H152100 7.265 1.372 2.142 -0.4479 -0.7924 -1.1271 30197TIP3 H252101 7.405 1.324 2.177 -0.4078 0.6529 0.8618 30198TIP3 OH252102 1.032 0.257 8.524 0.5748 -0.3860 0.2488 30198TIP3 H152103 1.044 0.347 8.554 -0.1144 -0.4346 0.6914 30198TIP3 H252104 0.938 0.242 8.528 0.2913 -0.1043 -2.8752 30199TIP3 OH252105 7.324 5.737 0.827 -0.4909 0.2484 -0.3330 30199TIP3 H152106 7.416 5.734 0.804 -0.4657 -0.9751 -0.1088 30199TIP3 H252107 7.284 5.665 0.779 -1.1085 0.0059 0.5170 30200TIP3 OH252108 11.278 8.751 0.640 0.8954 0.0057 0.7814 30200TIP3 H152109 11.187 8.780 0.647 1.5130 2.2401 0.4038 30200TIP3 H252110 11.329 8.832 0.644 2.7995 -1.0456 -0.5980 30201TIP3 OH252111 7.989 6.342 1.290 -0.6641 -0.0264 -0.4975 30201TIP3 H152112 7.998 6.411 1.356 1.9294 0.4538 -1.2224 30201TIP3 H252113 7.916 6.372 1.235 -2.1245 0.1273 1.4029 30202TIP3 OH252114 10.235 4.372 0.071 0.5149 -0.1804 -0.8146 30202TIP3 H152115 10.322 4.335 0.085 0.2324 -0.6882 -0.3510 30202TIP3 H252116 10.191 4.362 0.155 -0.3384 -0.8765 -1.3229 30203TIP3 OH252117 0.185 10.922 10.016 0.2345 0.4750 -0.1074 30203TIP3 H152118 0.237 10.992 10.055 2.0474 -0.9213 0.0925 30203TIP3 H252119 0.136 10.965 9.946 1.2614 1.9550 0.0329 30204TIP3 OH252120 2.287 0.680 10.667 0.6038 -0.0613 0.0483 30204TIP3 H152121 2.365 0.689 10.722 1.2274 2.3124 -1.0898 30204TIP3 H252122 2.216 0.666 10.729 1.2064 2.9501 1.6259 30205TIP3 OH252123 6.119 10.872 8.492 -0.7452 -0.2400 0.5472 30205TIP3 H152124 6.175 10.886 8.416 -0.2015 -1.3930 0.7125 30205TIP3 H252125 6.178 10.883 8.567 -0.9995 -0.3172 0.7597 30206TIP3 OH252126 7.828 2.695 0.333 0.0597 -0.7155 -0.1267 30206TIP3 H152127 7.800 2.607 0.307 1.1930 -1.8656 2.2218 30206TIP3 H252128 7.780 2.712 0.414 -0.5665 1.1118 -0.8415 30207TIP3 OH252129 10.581 1.304 0.372 -0.3844 0.1244 -0.4630 30207TIP3 H152130 10.526 1.375 0.407 -1.1647 -1.0272 0.7725 30207TIP3 H252131 10.593 1.326 0.280 0.2067 2.3543 0.0776 30208TIP3 OH252132 9.478 11.244 0.326 0.1011 0.6803 0.0342 30208TIP3 H152133 9.413 11.244 0.396 -0.1419 1.9057 -0.1657 30208TIP3 H252134 9.453 11.171 0.269 -1.5646 1.5717 -0.4411 30209TIP3 OH252135 1.095 3.986 10.156 0.4219 -0.2223 0.2426 30209TIP3 H152136 1.171 4.026 10.113 0.8890 0.4095 1.6218 30209TIP3 H252137 1.109 4.001 10.249 -1.0679 -0.7108 0.5679 30210TIP3 OH252138 10.424 9.112 9.361 -0.0582 0.0254 -0.6374 30210TIP3 H152139 10.439 9.185 9.420 1.3617 -0.3854 -0.4466 30210TIP3 H252140 10.436 9.034 9.416 0.7241 -0.3529 -1.3189 30211TIP3 OH252141 7.216 7.617 7.820 -0.1988 -0.7014 0.5325 30211TIP3 H152142 7.207 7.621 7.915 0.4710 -2.9957 0.7594 30211TIP3 H252143 7.153 7.551 7.793 -0.2224 -0.2307 -0.6102 30212TIP3 OH252144 5.280 4.676 3.033 -0.2075 -0.1275 -0.2412 30212TIP3 H152145 5.206 4.704 3.085 -0.7148 -0.8976 -0.5250 30212TIP3 H252146 5.349 4.740 3.051 -0.5542 -0.0764 0.9337 30213TIP3 OH252147 0.157 4.767 2.123 0.4677 0.5854 -0.4410 30213TIP3 H152148 0.149 4.671 2.120 1.0676 0.5096 0.2530 30213TIP3 H252149 0.085 4.794 2.181 -1.1373 0.7670 -2.3911 30214TIP3 OH252150 7.480 9.340 8.293 -0.2704 -0.0826 -0.3743 30214TIP3 H152151 7.418 9.365 8.361 0.4318 -0.6673 0.5073 30214TIP3 H252152 7.510 9.422 8.254 3.4437 0.8595 3.7032 30215TIP3 OH252153 4.425 4.665 2.736 0.4293 -0.3363 0.0426 30215TIP3 H152154 4.364 4.738 2.731 0.9197 -0.0238 -2.0402 30215TIP3 H252155 4.384 4.604 2.798 -0.6065 1.0929 0.8334 30216TIP3 OH252156 4.951 5.852 1.636 -0.6203 -0.0324 0.1257 30216TIP3 H152157 5.014 5.816 1.698 -0.4072 -1.5909 -0.9398 30216TIP3 H252158 5.003 5.905 1.576 -0.4712 -0.4138 -0.0880 30217TIP3 OH252159 6.749 8.995 10.468 -0.4153 -0.5405 0.2612 30217TIP3 H152160 6.785 8.910 10.442 -1.6503 -0.9384 -0.2412 30217TIP3 H252161 6.696 9.023 10.393 -0.4364 0.4385 0.6190 30218TIP3 OH252162 10.235 11.868 1.215 0.0465 -0.9077 0.0579 30218TIP3 H152163 10.172 11.869 1.143 0.4875 2.0613 -0.4258 30218TIP3 H252164 10.203 11.934 1.276 1.3852 -1.0818 0.9924 30219TIP3 OH252165 5.227 2.820 9.195 -0.3880 -0.0579 -0.4105 30219TIP3 H152166 5.176 2.817 9.276 1.0308 0.2947 0.5328 30219TIP3 H252167 5.245 2.729 9.174 0.0978 -0.1232 0.2541 30220TIP3 OH252168 7.918 1.988 9.453 0.4169 0.1464 -0.6311 30220TIP3 H152169 7.929 2.078 9.484 -0.4299 0.4391 -1.1431 30220TIP3 H252170 7.998 1.970 9.404 1.9276 -0.4159 1.8431 30221TIP3 OH252171 3.381 11.950 2.423 0.3539 0.0501 0.1973 30221TIP3 H152172 3.327 12.027 2.410 -1.7674 -1.6082 -1.6183 30221TIP3 H252173 3.412 11.927 2.335 2.2168 -0.3346 0.9012 30222TIP3 OH252174 8.960 0.610 7.332 0.0496 0.6028 -0.0626 30222TIP3 H152175 9.032 0.548 7.328 1.2041 1.8988 -0.3091 30222TIP3 H252176 8.998 0.689 7.372 -1.2623 1.2786 -0.0759 30223TIP3 OH252177 5.768 9.458 10.269 -0.3068 0.4101 0.0327 30223TIP3 H152178 5.694 9.428 10.217 -0.2223 1.0170 -0.4557 30223TIP3 H252179 5.760 9.411 10.352 -1.6071 0.9574 0.2359 30224TIP3 OH252180 7.047 0.779 10.247 0.5698 0.1021 0.9420 30224TIP3 H152181 6.970 0.833 10.229 0.3648 -0.6551 -0.6381 30224TIP3 H252182 7.014 0.689 10.244 0.7999 -0.1832 3.9875 30225TIP3 OH252183 6.715 0.904 7.692 0.2085 0.4746 -0.0619 30225TIP3 H152184 6.774 0.917 7.617 1.4197 -0.8242 0.6218 30225TIP3 H252185 6.685 0.992 7.714 1.3478 1.1046 -0.8711 30226TIP3 OH252186 3.231 9.275 9.222 -0.3496 0.7332 0.0735 30226TIP3 H152187 3.152 9.290 9.274 0.7298 2.6492 1.2958 30226TIP3 H252188 3.301 9.269 9.287 0.7890 1.1524 -1.0698 30227TIP3 OH252189 1.137 7.973 9.798 0.6298 0.4481 -0.0697 30227TIP3 H152190 1.142 7.890 9.752 -0.7143 0.6493 -0.6053 30227TIP3 H252191 1.221 7.980 9.845 1.8496 0.0274 -2.0965 30228TIP3 OH252192 6.868 10.804 1.966 -0.2935 -0.2039 -0.5289 30228TIP3 H152193 6.879 10.833 2.057 -0.3612 -0.2102 -0.5182 30228TIP3 H252194 6.791 10.747 1.969 0.8979 -1.8722 -0.2076 30229TIP3 OH252195 0.683 11.956 1.582 -0.3169 0.5383 -0.3787 30229TIP3 H152196 0.609 12.001 1.541 0.7232 0.8487 -2.0474 30229TIP3 H252197 0.703 11.884 1.522 1.2914 1.0117 -0.4620 30230TIP3 OH252198 7.402 2.244 0.574 0.2300 0.2180 0.4822 30230TIP3 H152199 7.332 2.190 0.538 -0.0008 1.4532 -1.0807 30230TIP3 H252200 7.357 2.317 0.616 0.4699 1.6936 -1.6147 30231TIP3 OH252201 0.186 6.100 9.649 -1.3196 0.2241 -0.7693 30231TIP3 H152202 0.107 6.152 9.658 -1.1396 0.2609 0.9441 30231TIP3 H252203 0.253 6.162 9.620 -1.8469 0.2278 -2.0475 30232TIP3 OH252204 1.486 9.700 0.937 0.4506 -0.4115 -0.0614 30232TIP3 H152205 1.490 9.621 0.991 0.4333 -0.0255 0.5089 30232TIP3 H252206 1.430 9.761 0.986 -1.8314 -0.9944 -1.7646 30233TIP3 OH252207 2.473 3.290 0.714 0.5408 -0.2297 -0.3196 30233TIP3 H152208 2.426 3.373 0.719 1.3093 0.2233 -0.3396 30233TIP3 H252209 2.412 3.229 0.673 -0.6061 -0.1052 1.1320 30234TIP3 OH252210 6.496 9.135 0.836 0.1726 -0.3393 0.3693 30234TIP3 H152211 6.534 9.049 0.856 1.1188 -0.2125 -0.7839 30234TIP3 H252212 6.423 9.116 0.777 -1.0477 -0.5005 1.8461 30235TIP3 OH252213 0.947 2.050 1.118 0.4756 -0.0632 0.3764 30235TIP3 H152214 0.988 2.102 1.186 -1.5554 1.9611 0.1716 30235TIP3 H252215 1.016 2.034 1.054 2.3568 -1.7534 2.6421 30236TIP3 OH252216 3.563 0.327 8.490 -0.1651 0.1009 -0.4744 30236TIP3 H152217 3.550 0.409 8.538 -1.3441 0.1101 -0.7845 30236TIP3 H252218 3.630 0.281 8.541 -2.3397 -0.5124 2.0604 30237TIP3 OH252219 4.940 10.471 1.013 -0.0011 -0.1978 -0.2300 30237TIP3 H152220 4.932 10.519 0.931 -1.4054 -2.0895 -1.2910 30237TIP3 H252221 4.915 10.534 1.080 -0.1174 1.0324 -1.3869 30238TIP3 OH252222 7.191 9.274 10.461 0.3916 0.0237 -0.0103 30238TIP3 H152223 7.212 9.300 10.372 1.2663 -0.3513 0.0767 30238TIP3 H252224 7.126 9.205 10.452 -0.1023 0.5192 -0.3213 30239TIP3 OH252225 10.330 1.975 7.418 0.0610 -0.0169 -0.7011 30239TIP3 H152226 10.325 1.891 7.463 -2.0938 0.1603 -0.4822 30239TIP3 H252227 10.332 1.954 7.325 -2.9971 -0.4042 -0.7964 30240TIP3 OH252228 10.212 11.119 0.403 -0.4065 0.1115 0.5509 30240TIP3 H152229 10.268 11.057 0.450 -1.4174 -1.1065 0.2046 30240TIP3 H252230 10.178 11.177 0.471 0.4690 0.2336 0.8981 30241TIP3 OH252231 1.332 11.595 0.179 0.3103 -0.4743 -0.1513 30241TIP3 H152232 1.282 11.675 0.161 0.5181 -0.7185 -2.0200 30241TIP3 H252233 1.285 11.526 0.133 0.9097 -1.1838 0.2808 30242TIP3 OH252234 8.584 9.618 8.304 -0.0297 0.2897 0.3300 30242TIP3 H152235 8.566 9.684 8.371 1.0968 0.6552 0.3044 30242TIP3 H252236 8.672 9.641 8.271 -0.0393 -0.6270 -0.3854 30243TIP3 OH252237 7.949 6.078 1.095 0.0551 0.5400 -0.0086 30243TIP3 H152238 8.009 6.093 1.168 -1.1232 -1.8693 1.6070 30243TIP3 H252239 7.863 6.106 1.129 -0.3555 0.3323 -0.8521 30244TIP3 OH252240 0.887 11.047 2.261 -0.6165 -0.4011 0.4826 30244TIP3 H152241 0.807 10.998 2.282 -0.5582 -0.2862 0.9852 30244TIP3 H252242 0.917 11.009 2.178 -1.5635 0.0160 -0.0751 30245TIP3 OH252243 4.727 4.270 9.628 0.3870 -0.6291 0.5933 30245TIP3 H152244 4.710 4.208 9.699 2.8916 -0.5650 1.3448 30245TIP3 H252245 4.764 4.347 9.671 -1.0265 0.7511 -0.5188 30246TIP3 OH252246 10.006 1.931 8.544 -0.2811 0.0844 0.2548 30246TIP3 H152247 10.070 1.990 8.504 -0.2171 -1.0223 -1.3465 30246TIP3 H252248 10.020 1.940 8.638 2.2548 -0.1446 -0.0530 30247TIP3 OH252249 7.730 6.673 10.378 0.4601 -0.3899 0.1249 30247TIP3 H152250 7.765 6.719 10.454 -0.7007 -1.3749 1.2997 30247TIP3 H252251 7.655 6.725 10.350 -0.2380 -1.0003 0.8255 30248TIP3 OH252252 2.069 11.313 9.222 0.2528 0.3839 0.0792 30248TIP3 H152253 1.984 11.286 9.256 0.1340 0.4322 -0.1719 30248TIP3 H252254 2.086 11.251 9.151 0.1776 0.7020 -0.2206 30249TIP3 OH252255 6.076 10.087 1.894 -0.1590 -0.0540 -0.5789 30249TIP3 H152256 6.035 10.054 1.974 0.8147 0.0958 -0.0011 30249TIP3 H252257 6.166 10.056 1.899 0.2106 0.8930 -1.0674 30250TIP3 OH252258 6.381 3.477 1.445 -0.0997 0.5793 -0.2540 30250TIP3 H152259 6.326 3.464 1.367 -0.7646 2.4785 -0.1606 30250TIP3 H252260 6.320 3.507 1.513 0.7104 0.5008 0.5283 30251TIP3 OH252261 5.845 11.440 8.813 0.0607 -0.3839 -0.1927 30251TIP3 H152262 5.819 11.487 8.734 -0.8365 -0.2942 0.1403 30251TIP3 H252263 5.938 11.423 8.802 -0.1500 -0.7959 -1.4948 30252TIP3 OH252264 3.634 3.062 7.782 0.3267 0.3237 -0.2714 30252TIP3 H152265 3.556 3.091 7.734 -0.1032 -0.3836 -0.0127 30252TIP3 H252266 3.660 2.981 7.739 0.2314 -0.0550 0.3771 30253TIP3 OH252267 6.842 1.333 0.894 -0.0631 0.4630 -0.4403 30253TIP3 H152268 6.900 1.405 0.920 0.5568 0.8179 -2.5559 30253TIP3 H252269 6.794 1.367 0.818 -0.4618 -1.0218 -0.8920 30254TIP3 OH252270 1.680 7.611 10.698 0.2802 -0.1951 0.1459 30254TIP3 H152271 1.728 7.598 10.616 1.1157 0.4373 0.5057 30254TIP3 H252272 1.640 7.697 10.688 -0.0002 -0.3187 0.2170 30255TIP3 OH252273 1.603 1.290 7.465 0.0370 0.0239 0.8319 30255TIP3 H152274 1.626 1.371 7.421 -0.2807 0.4617 1.4412 30255TIP3 H252275 1.597 1.224 7.396 -0.4295 0.6844 0.2323 30256TIP3 OH252276 8.287 8.159 0.576 -0.5273 0.0329 -0.1061 30256TIP3 H152277 8.313 8.183 0.487 -1.0997 0.4776 -0.1563 30256TIP3 H252278 8.329 8.074 0.591 -0.0797 0.1556 -0.6425 30257TIP3 OH252279 10.911 10.982 9.680 -0.2462 -0.2852 -0.0625 30257TIP3 H152280 10.917 10.969 9.585 1.0888 1.6729 -0.3109 30257TIP3 H252281 10.863 11.064 9.689 1.4298 0.6437 0.8381 30258TIP3 OH252282 1.187 5.393 0.343 0.0766 -0.7184 -0.4700 30258TIP3 H152283 1.102 5.428 0.369 -1.2367 -3.3162 -0.9367 30258TIP3 H252284 1.250 5.442 0.395 -1.7221 0.9023 0.3136 30259TIP3 OH252285 3.849 4.199 1.609 -0.3612 0.1826 -0.1849 30259TIP3 H152286 3.791 4.172 1.681 1.2930 -1.2646 0.6843 30259TIP3 H252287 3.874 4.117 1.566 2.9880 0.3871 1.0687 30260TIP3 OH252288 4.942 11.706 7.199 0.0269 0.1977 0.1245 30260TIP3 H152289 4.977 11.792 7.225 -0.0070 0.4265 -0.5883 30260TIP3 H252290 4.850 11.708 7.225 -0.0407 0.4802 -0.1395 30261TIP3 OH252291 4.831 5.414 10.785 0.0071 0.5510 0.2339 30261TIP3 H152292 4.744 5.380 10.802 0.7764 -1.5791 0.1548 30261TIP3 H252293 4.817 5.486 10.723 -1.5231 -1.0131 -1.3250 30262TIP3 OH252294 5.289 9.775 2.308 -0.1172 -0.0692 -0.4268 30262TIP3 H152295 5.250 9.702 2.260 1.1388 -0.2325 -1.2380 30262TIP3 H252296 5.320 9.835 2.240 -0.5294 0.9097 0.2208 30263TIP3 OH252297 10.220 10.326 7.933 -0.1329 0.1203 -0.2817 30263TIP3 H152298 10.242 10.291 7.847 -0.6012 -0.5743 -0.1290 30263TIP3 H252299 10.126 10.315 7.941 0.0742 -1.1369 0.8626 30264TIP3 OH252300 11.985 5.407 7.769 0.4783 0.5070 0.7230 30264TIP3 H152301 11.944 5.467 7.707 -0.4158 0.5929 1.3858 30264TIP3 H252302 11.933 5.327 7.764 1.8827 -0.3950 -0.4290 30265TIP3 OH252303 4.230 1.139 0.514 -0.3118 -0.0553 -0.0766 30265TIP3 H152304 4.297 1.200 0.546 0.2165 -1.1733 1.0009 30265TIP3 H252305 4.179 1.115 0.591 -1.1574 -0.2235 -0.6660 30266TIP3 OH252306 3.106 3.143 0.627 -0.0703 -0.0414 0.2928 30266TIP3 H152307 3.072 3.194 0.700 -1.0393 1.3755 -1.0891 30266TIP3 H252308 3.189 3.186 0.604 0.6205 -0.9508 1.0082 30267TIP3 OH252309 3.754 2.685 8.748 -0.4664 -0.0091 -0.6085 30267TIP3 H152310 3.763 2.596 8.782 -2.3936 0.3077 0.8930 30267TIP3 H252311 3.661 2.704 8.756 -0.3476 1.5853 -2.4239 30268TIP3 OH252312 6.841 6.666 1.855 -0.7492 0.4400 -0.2664 30268TIP3 H152313 6.867 6.647 1.765 -1.4171 -0.5112 -0.2699 30268TIP3 H252314 6.886 6.599 1.907 0.0826 1.3275 0.1811 30269TIP3 OH252315 6.188 1.332 10.874 -0.0753 -0.4918 -0.5442 30269TIP3 H152316 6.181 1.415 10.921 0.6358 0.4034 -1.9536 30269TIP3 H252317 6.098 1.300 10.870 -0.5699 0.8706 -1.0892 30270TIP3 OH252318 6.410 7.638 10.338 0.5659 -0.2303 -0.4288 30270TIP3 H152319 6.494 7.626 10.292 0.9874 0.3372 0.1794 30270TIP3 H252320 6.360 7.697 10.281 1.5361 1.4273 0.3552 30271TIP3 OH252321 7.593 0.875 10.672 0.7218 -0.0241 0.4524 30271TIP3 H152322 7.583 0.794 10.722 2.5687 -0.4337 0.2120 30271TIP3 H252323 7.628 0.938 10.735 -0.2922 0.4912 0.5264 30272TIP3 OH252324 10.234 7.034 9.751 -0.2904 0.2846 -0.0775 30272TIP3 H152325 10.188 7.015 9.669 0.6756 0.1410 -0.6014 30272TIP3 H252326 10.194 7.115 9.783 -0.5666 0.4285 -0.7797 30273TIP3 OH252327 5.399 7.550 10.797 -0.0968 0.4013 -0.1499 30273TIP3 H152328 5.407 7.623 10.859 -0.0939 0.0486 0.2681 30273TIP3 H252329 5.358 7.589 10.719 0.6033 1.0116 -0.2205 30274TIP3 OH252330 6.988 6.815 4.298 0.8869 -0.4670 -0.0708 30274TIP3 H152331 7.028 6.899 4.276 1.9949 -0.4556 1.7281 30274TIP3 H252332 7.017 6.756 4.229 -0.7043 0.7766 -1.9102 30275TIP3 OH252333 1.773 10.850 1.929 -0.8561 0.0304 0.1075 30275TIP3 H152334 1.802 10.940 1.942 0.8237 -0.2149 -1.5008 30275TIP3 H252335 1.727 10.827 2.010 1.9306 1.1011 2.1358 30276TIP3 OH252336 11.621 6.502 8.581 -0.1129 -0.3647 0.0607 30276TIP3 H152337 11.586 6.524 8.667 0.0468 -0.2471 0.0972 30276TIP3 H252338 11.648 6.586 8.544 -4.3378 0.3190 -2.0379 30277TIP3 OH252339 10.100 5.009 8.841 0.2798 -0.4174 -0.2289 30277TIP3 H152340 10.114 5.037 8.931 -3.2685 0.6206 0.1704 30277TIP3 H252341 10.146 4.926 8.834 3.0925 0.8250 1.5578 30278TIP3 OH252342 1.385 3.340 8.696 0.4111 0.2112 0.4420 30278TIP3 H152343 1.370 3.409 8.760 -0.4696 1.4696 -1.0423 30278TIP3 H252344 1.464 3.368 8.649 2.4732 -1.8762 2.3800 30279TIP3 OH252345 1.162 2.074 10.837 -0.2523 0.2695 -0.3114 30279TIP3 H152346 1.173 2.060 10.931 -0.7129 1.2650 -0.0980 30279TIP3 H252347 1.118 1.995 10.806 0.2654 -0.2439 0.2289 30280TIP3 OH252348 4.821 11.617 2.866 -0.3486 -0.1231 0.1718 30280TIP3 H152349 4.856 11.583 2.784 -0.4640 -1.1309 0.5281 30280TIP3 H252350 4.734 11.651 2.843 -0.5732 -0.8257 -0.0362 30281TIP3 OH252351 1.735 0.950 7.722 0.2812 -0.7216 0.1444 30281TIP3 H152352 1.654 0.900 7.711 0.3494 -0.9063 0.4506 30281TIP3 H252353 1.791 0.892 7.774 1.1097 -1.1549 -1.1912 30282TIP3 OH252354 12.035 8.795 8.820 -0.2457 0.1584 0.2458 30282TIP3 H152355 11.969 8.750 8.873 0.1957 -0.9193 -0.0827 30282TIP3 H252356 11.987 8.830 8.745 -0.1969 -2.4573 -1.1293 30283TIP3 OH252357 10.599 7.747 0.846 -0.1747 0.0617 0.1077 30283TIP3 H152358 10.694 7.755 0.853 -0.2350 2.0271 -0.5755 30283TIP3 H252359 10.583 7.727 0.754 -0.4671 2.0800 -0.3303 30284TIP3 OH252360 6.273 5.326 0.960 0.7643 0.3390 0.0598 30284TIP3 H152361 6.313 5.239 0.967 1.8435 0.9692 3.2104 30284TIP3 H252362 6.304 5.360 0.876 1.1573 -1.9012 -0.7622 30285TIP3 OH252363 10.717 4.027 7.814 -0.2002 0.4534 0.6316 30285TIP3 H152364 10.714 4.033 7.719 0.2544 0.1249 0.5896 30285TIP3 H252365 10.733 4.117 7.844 1.8323 0.2531 0.2763 30286TIP3 OH252366 0.608 11.377 7.963 -0.4589 -0.0514 0.2330 30286TIP3 H152367 0.689 11.326 7.964 -0.4785 -0.1127 1.8941 30286TIP3 H252368 0.582 11.378 7.871 2.3845 1.5559 -0.6827 30287TIP3 OH252369 6.512 1.673 8.586 0.2666 0.2142 0.0226 30287TIP3 H152370 6.518 1.732 8.511 -1.3816 0.9038 0.3672 30287TIP3 H252371 6.438 1.616 8.565 0.1358 0.0584 0.8703 30288TIP3 OH252372 10.013 3.684 2.466 -0.1612 0.1301 0.2700 30288TIP3 H152373 9.996 3.611 2.406 0.4956 -0.1109 0.3607 30288TIP3 H252374 10.045 3.754 2.409 0.9551 -0.2690 0.3784 30289TIP3 OH252375 11.720 5.869 1.159 -0.1876 -0.9076 0.5554 30289TIP3 H152376 11.742 5.888 1.067 0.1800 0.6637 0.9272 30289TIP3 H252377 11.625 5.863 1.160 -0.1480 -1.6593 -0.0544 30290TIP3 OH252378 3.048 1.191 2.811 -0.3386 0.1032 0.1651 30290TIP3 H152379 3.078 1.281 2.822 1.0401 -0.3317 0.0912 30290TIP3 H252380 2.953 1.197 2.817 -0.2560 1.5303 0.3882 30291TIP3 OH252381 6.352 2.591 3.710 -0.4865 0.8479 0.0377 30291TIP3 H152382 6.264 2.576 3.744 -0.2761 -0.9314 -0.1261 30291TIP3 H252383 6.408 2.586 3.788 -0.5751 3.1459 0.3381 30292TIP3 OH252384 6.888 11.838 1.232 0.4783 0.4880 0.1381 30292TIP3 H152385 6.913 11.774 1.299 -1.6257 0.5498 1.0725 30292TIP3 H252386 6.971 11.863 1.191 1.6704 -0.7337 1.6478 30293TIP3 OH252387 1.782 12.044 10.956 -0.0562 0.1754 0.3202 30293TIP3 H152388 1.829 11.965 10.979 0.4131 -0.2887 -1.9725 30293TIP3 H252389 1.846 12.099 10.911 -0.5933 1.5170 1.1024 30294TIP3 OH252390 7.504 6.455 8.393 0.1835 -0.3025 0.3761 30294TIP3 H152391 7.443 6.393 8.354 0.0335 0.6045 -0.8785 30294TIP3 H252392 7.542 6.408 8.468 -1.9656 -0.9255 1.1410 30295TIP3 OH252393 4.350 9.457 7.969 0.4002 -0.0923 0.2176 30295TIP3 H152394 4.320 9.529 7.914 -0.9178 -0.5283 0.3234 30295TIP3 H252395 4.281 9.391 7.962 1.6564 -1.4387 -0.0230 30296TIP3 OH252396 11.270 7.307 7.923 -0.2853 -0.1289 0.0942 30296TIP3 H152397 11.241 7.219 7.900 0.5046 -0.5626 0.6946 30296TIP3 H252398 11.293 7.301 8.016 1.7517 0.1401 -0.3350 30297TIP3 OH252399 10.920 6.814 2.758 1.0367 -0.2571 0.3804 30297TIP3 H152400 10.921 6.723 2.727 -0.2774 0.4098 -1.7976 30297TIP3 H252401 11.011 6.832 2.783 1.9565 -1.2547 -2.0246 30298TIP3 OH252402 0.505 3.966 10.294 -0.4087 0.3894 -0.0963 30298TIP3 H152403 0.484 3.880 10.257 -0.7211 0.8240 -0.9620 30298TIP3 H252404 0.497 3.954 10.388 -2.1676 -0.1193 -0.2677 30299TIP3 OH252405 2.417 8.900 9.920 0.3091 -0.1122 0.0304 30299TIP3 H152406 2.342 8.958 9.934 0.7219 0.0894 1.6228 30299TIP3 H252407 2.457 8.932 9.839 -1.3478 -0.2825 -0.9074 30300TIP3 OH252408 11.713 2.481 1.205 -0.2963 -0.0078 -0.1533 30300TIP3 H152409 11.706 2.473 1.300 -0.0719 1.5469 0.0154 30300TIP3 H252410 11.803 2.455 1.186 -0.0202 0.6843 0.1892 30301TIP3 OH252411 4.592 11.471 1.804 -0.0731 0.7183 0.1231 30301TIP3 H152412 4.498 11.488 1.808 -0.5479 -1.8829 1.9329 30301TIP3 H252413 4.603 11.416 1.726 -0.2742 -0.1254 0.6848 30302TIP3 OH252414 0.453 10.927 0.065 0.1954 -0.7072 -0.6959 30302TIP3 H152415 0.538 10.959 0.093 -1.5515 2.8024 1.2658 30302TIP3 H252416 0.452 10.941 11.038 1.3937 0.3887 -0.5669 30303TIP3 OH252417 8.223 8.241 10.913 0.1950 0.4341 0.1026 30303TIP3 H152418 8.237 8.191 10.832 -0.0261 1.5869 -0.6668 30303TIP3 H252419 8.262 8.326 10.895 1.3148 0.2994 1.7052 30304TIP3 OH252420 5.315 7.500 9.205 -0.3071 -0.5226 -0.6984 30304TIP3 H152421 5.361 7.506 9.288 0.0172 1.6422 -0.9775 30304TIP3 H252422 5.372 7.446 9.150 1.0285 0.5982 -0.4698 30305TIP3 OH252423 9.930 2.237 9.109 -0.4004 0.3892 -0.6321 30305TIP3 H152424 10.005 2.264 9.057 1.7617 0.7087 2.4141 30305TIP3 H252425 9.882 2.318 9.126 1.7969 1.2638 2.0430 30306TIP3 OH252426 3.177 10.384 2.363 0.4082 0.5690 0.5524 30306TIP3 H152427 3.109 10.444 2.332 0.6239 0.2705 -0.5501 30306TIP3 H252428 3.255 10.409 2.314 1.0003 0.6338 1.5039 30307TIP3 OH252429 5.408 10.584 0.188 0.2664 0.1001 0.3311 30307TIP3 H152430 5.478 10.547 0.134 1.3625 0.4045 1.4910 30307TIP3 H252431 5.397 10.522 0.259 1.4883 1.4558 1.7981 30308TIP3 OH252432 7.399 2.681 1.097 0.5745 -0.4534 0.4685 30308TIP3 H152433 7.404 2.611 1.162 -2.2026 -0.1535 1.1144 30308TIP3 H252434 7.364 2.756 1.144 1.7998 0.8724 -0.6303 30309TIP3 OH252435 0.145 7.552 3.728 0.0715 -0.1067 0.2703 30309TIP3 H152436 0.130 7.459 3.742 -1.3611 0.0403 -0.2140 30309TIP3 H252437 0.060 7.593 3.744 0.3168 0.9487 -0.9773 30310TIP3 OH252438 11.635 9.134 10.774 -0.0453 0.4304 0.1548 30310TIP3 H152439 11.628 9.170 10.863 -1.4375 -0.1422 0.3046 30310TIP3 H252440 11.728 9.118 10.762 -0.0069 -1.7631 2.4716 30311TIP3 OH252441 4.045 7.307 10.215 0.0412 0.2654 -0.4586 30311TIP3 H152442 3.978 7.317 10.282 0.2918 -2.0871 0.2189 30311TIP3 H252443 4.119 7.358 10.248 0.0265 -0.5385 0.9077 30312TIP3 OH252444 10.206 8.082 0.151 -0.4125 0.4253 -0.7224 30312TIP3 H152445 10.179 8.033 0.229 -1.1824 -0.2628 -1.4045 30312TIP3 H252446 10.291 8.120 0.175 1.2588 -2.8830 -0.8126 30313TIP3 OH252447 5.359 9.568 10.797 0.6606 -0.3050 0.3515 30313TIP3 H152448 5.316 9.505 10.739 0.9862 -1.6789 1.5354 30313TIP3 H252449 5.451 9.542 10.796 1.1246 1.2334 -0.4376 30314TIP3 OH252450 3.809 5.712 2.443 -0.0980 0.4566 0.2802 30314TIP3 H152451 3.857 5.763 2.508 0.2358 1.2693 -0.5908 30314TIP3 H252452 3.856 5.629 2.439 -0.3594 0.2405 1.3551 30315TIP3 OH252453 3.661 5.010 10.750 -0.2109 0.1972 -1.2468 30315TIP3 H152454 3.725 4.980 10.686 0.5122 0.8060 -0.8205 30315TIP3 H252455 3.682 5.102 10.764 1.3903 -0.5183 1.8524 30316TIP3 OH252456 8.743 8.911 8.995 -0.2586 -0.5061 -0.7429 30316TIP3 H152457 8.807 8.853 9.038 -0.8707 0.3483 1.4426 30316TIP3 H252458 8.679 8.851 8.957 0.6887 -1.3128 -1.1371 30317TIP3 OH252459 6.132 2.512 1.409 0.3272 0.1224 -0.1096 30317TIP3 H152460 6.100 2.443 1.350 -0.7487 1.6287 -1.3474 30317TIP3 H252461 6.223 2.525 1.383 1.0137 -1.8046 1.1265 30318TIP3 OH252462 1.098 6.031 10.955 -0.3596 -0.0203 -0.0299 30318TIP3 H152463 1.086 6.052 10.863 -2.4259 4.8720 1.0468 30318TIP3 H252464 1.027 5.968 10.974 -0.3195 -0.5758 -1.5696 30319TIP3 OH252465 11.510 10.347 8.059 -0.3204 0.2731 0.0463 30319TIP3 H152466 11.503 10.438 8.032 1.2048 -0.5732 -3.7877 30319TIP3 H252467 11.599 10.321 8.036 -0.8741 -2.3298 0.4705 30320TIP3 OH252468 6.831 2.095 0.592 0.2006 -1.0441 -0.1322 30320TIP3 H152469 6.838 2.065 0.502 1.0792 0.6478 -0.6759 30320TIP3 H252470 6.862 2.185 0.590 -0.3745 -0.7505 1.7579 30321TIP3 OH252471 3.886 9.180 8.139 -0.3385 0.8586 0.0098 30321TIP3 H152472 3.926 9.099 8.108 -0.5297 0.5821 0.4723 30321TIP3 H252473 3.791 9.165 8.132 -0.3925 1.6518 -1.4480 30322TIP3 OH252474 4.128 10.953 3.180 -0.0170 -0.2620 -0.2456 30322TIP3 H152475 4.102 10.873 3.135 1.9891 -1.8016 1.2057 30322TIP3 H252476 4.133 11.019 3.110 1.9747 -2.3006 -2.1738 30323TIP3 OH252477 6.029 4.524 10.606 0.5080 0.6808 0.1018 30323TIP3 H152478 6.007 4.445 10.558 -0.8190 1.2649 -0.2965 30323TIP3 H252479 6.119 4.511 10.635 0.0357 -1.3316 0.7753 30324TIP3 OH252480 4.409 3.937 1.123 -0.4559 -0.5853 -0.1010 30324TIP3 H152481 4.393 4.014 1.068 -1.3764 -0.7969 -0.1445 30324TIP3 H252482 4.402 3.970 1.213 -1.8909 -0.7995 -0.1116 30325TIP3 OH252483 5.676 7.035 0.939 0.3548 0.7099 -0.9224 30325TIP3 H152484 5.685 7.125 0.909 1.1366 0.8078 -0.4156 30325TIP3 H252485 5.602 7.000 0.888 -2.7839 2.8513 1.7584 30326TIP3 OH252486 1.037 2.637 0.343 0.9163 -0.2476 0.5493 30326TIP3 H152487 1.074 2.563 0.392 -1.0937 -0.7085 1.4823 30326TIP3 H252488 1.113 2.680 0.303 2.1889 -2.6982 0.1218 30327TIP3 OH252489 4.204 7.269 1.432 -0.0362 -0.1137 -0.1715 30327TIP3 H152490 4.180 7.273 1.524 -1.5635 0.9093 -0.5639 30327TIP3 H252491 4.204 7.176 1.410 0.1055 -0.3479 0.7779 30328TIP3 OH252492 6.911 3.393 0.525 0.0959 -0.5690 0.3293 30328TIP3 H152493 6.961 3.473 0.543 -2.5655 0.8771 1.9405 30328TIP3 H252494 6.881 3.402 0.435 0.7157 -0.2920 0.1475 30329TIP3 OH252495 0.026 3.779 0.527 0.0682 -0.2590 0.0905 30329TIP3 H152496 0.013 3.836 0.603 -1.9606 -0.2702 -0.2023 30329TIP3 H252497 12.110 3.736 0.514 0.7538 -1.2455 -1.3968 30330TIP3 OH252498 6.761 8.806 2.010 0.7339 0.6246 0.7168 30330TIP3 H152499 6.712 8.727 1.987 -1.2497 2.3203 -1.3706 30330TIP3 H252500 6.801 8.835 1.928 2.0314 1.4407 1.5938 30331TIP3 OH252501 4.922 7.656 2.045 0.4476 0.2749 -0.3520 30331TIP3 H152502 4.978 7.667 2.122 -0.2784 -0.1647 0.2541 30331TIP3 H252503 4.937 7.735 1.992 0.2161 1.0669 0.7326 30332TIP3 OH252504 8.876 5.117 8.419 -0.0715 -0.2819 0.5519 30332TIP3 H152505 8.796 5.069 8.399 0.5168 -1.9759 2.0249 30332TIP3 H252506 8.906 5.081 8.503 2.3657 0.1254 -0.0690 30333TIP3 OH252507 6.325 6.594 8.252 0.5206 0.1871 0.5531 30333TIP3 H152508 6.393 6.583 8.318 1.1086 0.4701 -0.0023 30333TIP3 H252509 6.359 6.550 8.175 -0.9931 -1.9069 0.9703 30334TIP3 OH252510 11.357 4.538 0.905 0.2950 -0.1467 -0.2946 30334TIP3 H152511 11.407 4.457 0.903 -0.7108 -0.7832 -0.6436 30334TIP3 H252512 11.273 4.514 0.946 -0.2087 0.5857 -0.8629 30335TIP3 OH252513 4.992 0.801 9.232 1.0180 0.2016 -0.5500 30335TIP3 H152514 5.067 0.827 9.284 0.9912 1.2090 -1.0002 30335TIP3 H252515 5.000 0.851 9.151 -0.1574 0.3513 -0.5962 30336TIP3 OH252516 2.246 0.390 10.833 -0.4990 0.0726 0.1616 30336TIP3 H152517 2.335 0.384 10.798 -0.5433 -0.8162 0.1808 30336TIP3 H252518 2.256 0.375 10.927 -0.5323 1.1913 0.3541 30337TIP3 OH252519 7.725 12.098 8.564 0.3844 -0.6123 0.3620 30337TIP3 H152520 7.749 12.137 8.648 0.6503 -0.5777 0.2707 30337TIP3 H252521 7.695 0.004 8.511 -1.4120 -0.8479 0.9779 30338TIP3 OH252522 11.846 5.101 8.373 -0.8579 -0.1378 0.3370 30338TIP3 H152523 11.751 5.097 8.358 -1.0839 0.9896 1.2989 30338TIP3 H252524 11.856 5.168 8.440 0.8420 1.5961 -1.5352 30339TIP3 OH252525 7.154 0.758 3.642 -0.3186 0.6303 -0.3189 30339TIP3 H152526 7.181 0.846 3.670 1.6295 -0.7819 2.8438 30339TIP3 H252527 7.167 0.759 3.547 4.3988 2.4430 0.0233 30340TIP3 OH252528 7.276 3.520 0.378 -0.0415 -0.0052 0.0262 30340TIP3 H152529 7.297 3.452 0.442 2.2922 2.4673 2.1311 30340TIP3 H252530 7.358 3.535 0.331 0.0560 2.4137 0.7997 30341TIP3 OH252531 10.784 0.686 8.111 -0.0270 0.0731 -0.0367 30341TIP3 H152532 10.862 0.725 8.072 -0.2584 0.7569 0.1771 30341TIP3 H252533 10.743 0.637 8.039 0.0162 0.6031 -0.4242 30342TIP3 OH252534 11.945 6.433 1.168 -0.8504 -0.7520 0.0829 30342TIP3 H152535 11.967 6.487 1.243 0.6578 -0.9761 -0.1717 30342TIP3 H252536 11.858 6.399 1.188 -1.5122 1.1204 0.6003 30343TIP3 OH252537 10.006 2.463 10.230 0.0477 -0.1020 -0.2255 30343TIP3 H152538 10.053 2.409 10.166 -1.1242 0.1775 -1.3880 30343TIP3 H252539 9.928 2.411 10.251 0.6216 -0.3772 1.3481 30344TIP3 OH252540 9.988 1.780 1.611 -0.6406 0.1746 -0.2618 30344TIP3 H152541 9.907 1.729 1.615 -0.4887 -0.2328 -1.5928 30344TIP3 H252542 10.051 1.729 1.661 -0.8696 -0.2119 -0.3623 30345TIP3 OH252543 6.752 11.074 2.819 0.7569 -0.0298 0.6362 30345TIP3 H152544 6.799 11.119 2.748 -1.0745 0.6667 -0.2020 30345TIP3 H252545 6.757 10.981 2.796 0.8691 0.1207 0.0258 30346TIP3 OH252546 11.546 6.154 1.797 0.0844 0.4720 -0.3360 30346TIP3 H152547 11.627 6.177 1.843 -0.8421 0.5463 1.3502 30346TIP3 H252548 11.575 6.113 1.715 1.7974 2.1044 -0.6020 30347TIP3 OH252549 8.773 5.530 1.860 -0.3038 0.3875 0.1311 30347TIP3 H152550 8.774 5.618 1.822 0.1625 -0.3783 -1.7331 30347TIP3 H252551 8.711 5.481 1.806 -0.2053 -0.5500 0.8545 30348TIP3 OH252552 7.769 5.845 10.151 0.1777 0.1732 -0.3390 30348TIP3 H152553 7.846 5.852 10.095 1.9568 -3.9467 1.2585 30348TIP3 H252554 7.803 5.838 10.240 -1.9142 -1.9793 0.4189 30349TIP3 OH252555 2.948 9.099 3.347 0.6166 -0.1000 -0.8717 30349TIP3 H152556 2.933 9.144 3.264 0.7135 -1.8322 -1.8660 30349TIP3 H252557 2.991 9.165 3.402 3.2077 0.3009 -3.1417 30350TIP3 OH252558 0.372 4.017 2.612 -0.8654 0.3962 0.2435 30350TIP3 H152559 0.399 3.950 2.675 -0.1216 0.6602 0.2044 30350TIP3 H252560 0.368 4.097 2.663 -0.2814 0.6069 -0.0363 30351TIP3 OH252561 10.750 5.194 10.341 -0.3144 -0.2382 0.4738 30351TIP3 H152562 10.768 5.261 10.275 0.5494 -0.6146 0.3148 30351TIP3 H252563 10.828 5.194 10.397 -0.9918 0.0139 1.4561 30352TIP3 OH252564 8.113 2.038 2.455 -0.1672 -0.3215 -0.0462 30352TIP3 H152565 8.079 2.115 2.500 -1.8282 -0.3994 -1.0733 30352TIP3 H252566 8.200 2.064 2.426 1.3423 -0.5458 3.7697 30353TIP3 OH252567 6.637 3.563 1.465 0.1468 -0.2982 -0.1632 30353TIP3 H152568 6.650 3.553 1.559 -0.0072 0.7104 -0.0188 30353TIP3 H252569 6.542 3.554 1.452 0.2097 -0.8290 -0.2818 30354TIP3 OH252570 1.020 5.532 1.156 0.3002 -0.6997 -0.2249 30354TIP3 H152571 0.940 5.575 1.186 0.7643 -0.0551 0.1153 30354TIP3 H252572 1.010 5.527 1.061 0.1828 0.0670 -0.2598 30355TIP3 OH252573 2.707 2.372 1.027 0.1513 -0.4365 -0.0183 30355TIP3 H152574 2.634 2.318 0.999 1.6045 -1.7008 -1.5765 30355TIP3 H252575 2.672 2.425 1.099 -2.2844 -0.9141 -0.7749 30356TIP3 OH252576 4.985 7.035 8.552 0.6498 -0.1935 -0.3516 30356TIP3 H152577 5.041 6.972 8.507 1.8894 0.1981 0.5784 30356TIP3 H252578 5.037 7.064 8.627 0.1922 2.0425 -0.8176 30357TIP3 OH252579 1.971 12.125 8.728 -0.4748 -0.3491 0.6220 30357TIP3 H152580 1.920 12.160 8.801 2.7101 2.7503 1.6117 30357TIP3 H252581 1.998 12.038 8.756 0.2052 0.5561 2.9458 30358TIP3 OH252582 10.985 4.161 9.134 -0.4771 -0.1538 -0.1491 30358TIP3 H152583 10.983 4.111 9.053 -0.7786 -0.1386 -0.1519 30358TIP3 H252584 10.894 4.190 9.147 -0.0500 1.7834 -1.0253 30359TIP3 OH252585 0.957 3.864 3.358 0.2871 -0.3511 -0.0097 30359TIP3 H152586 1.026 3.804 3.329 1.4267 1.2196 -0.6821 30359TIP3 H252587 0.988 3.897 3.442 -1.0181 -1.7188 1.0611 30360TIP3 OH252588 4.906 4.984 0.883 0.2155 -0.8226 0.1384 30360TIP3 H152589 4.879 4.893 0.869 -0.0399 -0.5772 -1.0126 30360TIP3 H252590 4.922 4.989 0.977 -0.2018 -1.9425 0.2895 30361TIP3 OH252591 8.075 9.105 8.739 -0.0176 0.0866 0.6413 30361TIP3 H152592 8.041 9.070 8.822 0.8305 1.9032 1.8431 30361TIP3 H252593 8.159 9.060 8.727 0.3003 0.4733 1.3033 30362TIP3 OH252594 7.826 2.612 0.878 -0.2613 -0.0717 0.7072 30362TIP3 H152595 7.738 2.622 0.915 0.5542 1.9657 2.2640 30362TIP3 H252596 7.872 2.556 0.941 -0.4003 -1.1331 -0.1055 30363TIP3 OH252597 4.229 6.322 2.648 0.3634 -0.2515 0.0465 30363TIP3 H152598 4.169 6.314 2.573 -0.2365 0.2083 0.4616 30363TIP3 H252599 4.212 6.410 2.681 1.4655 -0.0229 0.0161 30364TIP3 OH252600 10.855 5.324 2.207 0.4311 -0.4258 0.5461 30364TIP3 H152601 10.899 5.260 2.151 0.3459 -0.2489 0.2743 30364TIP3 H252602 10.905 5.323 2.289 0.4307 -0.8360 0.5406 30365TIP3 OH252603 9.461 4.915 2.807 0.0616 0.0475 -0.0193 30365TIP3 H152604 9.410 4.923 2.727 1.2687 -1.1427 -0.9491 30365TIP3 H252605 9.400 4.877 2.871 -0.5235 -0.3086 -0.7742 30366TIP3 OH252606 11.136 11.540 3.452 0.9180 -0.2981 -0.4353 30366TIP3 H152607 11.116 11.632 3.471 -1.1034 -1.1190 1.8228 30366TIP3 H252608 11.175 11.506 3.533 2.2768 -1.3193 -1.4600 30367TIP3 OH252609 0.755 4.090 0.969 -0.0210 -0.5466 0.3845 30367TIP3 H152610 0.663 4.083 0.945 0.2117 -0.7793 -0.4402 30367TIP3 H252611 0.786 4.169 0.925 0.1796 -0.4599 0.6724 30368TIP3 OH252612 2.904 2.855 1.856 0.2407 -0.3204 0.1292 30368TIP3 H152613 2.987 2.869 1.810 0.4848 -1.2407 0.2586 30368TIP3 H252614 2.877 2.942 1.885 1.3053 -0.0375 0.3222 30369TIP3 OH252615 7.535 9.025 0.632 0.6767 0.2113 -0.4852 30369TIP3 H152616 7.447 9.056 0.653 0.9637 -0.1293 1.3588 30369TIP3 H252617 7.529 8.995 0.541 -1.0267 0.4648 -0.4827 30370TIP3 OH252618 8.942 7.725 9.823 -0.3553 0.0182 -0.1766 30370TIP3 H152619 9.020 7.711 9.768 0.5696 1.6156 0.6503 30370TIP3 H252620 8.974 7.717 9.913 -1.3110 -0.0757 0.1680 30371TIP3 OH252621 0.949 0.958 2.563 -0.3823 -0.0413 -0.5728 30371TIP3 H152622 0.948 1.010 2.482 -1.7015 -1.4411 -1.5345 30371TIP3 H252623 1.038 0.965 2.595 -0.4179 2.4911 -0.8339 30372TIP3 OH252624 4.921 5.258 10.331 0.6726 0.1739 -0.1320 30372TIP3 H152625 4.998 5.301 10.368 1.0557 1.1512 -1.9257 30372TIP3 H252626 4.867 5.330 10.298 1.4903 -0.6100 -3.5591 30373TIP3 OH252627 5.183 5.038 2.171 -0.2226 0.1738 0.2795 30373TIP3 H152628 5.267 5.005 2.203 -0.0524 -1.2894 -1.4992 30373TIP3 H252629 5.206 5.119 2.125 0.4712 -0.8321 -1.2438 30374TIP3 OH252630 1.121 10.568 10.437 -0.1836 0.0083 -0.7371 30374TIP3 H152631 1.193 10.515 10.402 0.6721 1.2568 -0.9098 30374TIP3 H252632 1.158 10.655 10.449 -1.2126 0.2638 0.7958 30375TIP3 OH252633 6.775 7.773 1.182 -0.5239 -0.0524 -0.4376 30375TIP3 H152634 6.713 7.701 1.168 -1.8544 0.8138 0.6734 30375TIP3 H252635 6.855 7.745 1.139 -1.5640 -1.4042 -1.5821 30376TIP3 OH252636 4.724 0.657 2.697 -0.3011 -0.4690 -0.3730 30376TIP3 H152637 4.634 0.627 2.688 0.1139 -1.3960 -1.8922 30376TIP3 H252638 4.770 0.583 2.738 -0.4896 0.5841 1.8893 30377TIP3 OH252639 5.415 0.432 10.293 0.2768 -0.2653 0.2447 30377TIP3 H152640 5.415 0.522 10.323 1.0853 0.2864 -1.2929 30377TIP3 H252641 5.485 0.390 10.343 -0.3591 -0.1793 1.2488 30378TIP3 OH252642 9.428 3.208 1.530 0.5806 0.6991 -0.6083 30378TIP3 H152643 9.333 3.211 1.522 0.1916 -2.6027 1.1078 30378TIP3 H252644 9.448 3.260 1.607 -0.3689 -1.5460 1.2697 30379TIP3 OH252645 4.931 10.197 0.397 -0.1581 0.6208 -0.7964 30379TIP3 H152646 4.944 10.291 0.389 -1.0446 0.7858 -0.3710 30379TIP3 H252647 4.935 10.164 0.307 -0.2924 1.1156 -0.9854 30380TIP3 OH252648 1.988 4.072 2.961 0.1651 -0.3840 -0.5238 30380TIP3 H152649 1.942 4.085 3.044 0.3115 -1.1401 -0.3203 30380TIP3 H252650 2.080 4.085 2.982 0.3882 -2.2046 -0.1795 30381TIP3 OH252651 3.091 11.321 9.482 0.1881 0.1991 0.4350 30381TIP3 H152652 3.144 11.287 9.554 -0.7510 -0.6991 0.7160 30381TIP3 H252653 3.002 11.324 9.516 -0.0993 0.8067 -0.3354 30382TIP3 OH252654 6.401 10.354 2.589 -1.0979 -0.4243 0.3486 30382TIP3 H152655 6.363 10.441 2.590 -0.0510 0.0542 0.8041 30382TIP3 H252656 6.489 10.367 2.554 0.2395 -0.7410 3.2717 30383TIP3 OH252657 1.534 6.716 9.397 0.0946 -0.4032 0.1014 30383TIP3 H152658 1.529 6.644 9.334 0.1875 0.3877 -0.8487 30383TIP3 H252659 1.538 6.674 9.483 1.3568 -1.5645 -0.4933 30384TIP3 OH252660 3.445 1.438 1.205 -0.0356 0.0112 0.3172 30384TIP3 H152661 3.507 1.479 1.144 -1.2616 -0.4660 -1.3085 30384TIP3 H252662 3.370 1.497 1.208 -0.9617 -1.0761 -0.4750 30385TIP3 OH252663 11.222 0.848 8.926 0.0627 0.2039 0.0396 30385TIP3 H152664 11.211 0.753 8.920 3.2699 -0.5213 2.7198 30385TIP3 H252665 11.253 0.875 8.839 -0.1064 -1.3204 -0.5174 30386TIP3 OH252666 10.752 7.502 8.346 -0.0405 -0.4244 -0.0976 30386TIP3 H152667 10.845 7.493 8.327 -0.2023 -1.5010 -0.4418 30386TIP3 H252668 10.713 7.420 8.316 -1.4350 0.8163 -1.8788 30387TIP3 OH252669 7.609 9.155 2.586 -0.1938 0.1087 0.1237 30387TIP3 H152670 7.525 9.144 2.541 0.1265 -2.7826 0.0408 30387TIP3 H252671 7.595 9.119 2.673 1.1176 -1.2346 -0.1704 30388TIP3 OH252672 3.579 6.901 1.473 -0.0510 0.0954 -0.1928 30388TIP3 H152673 3.526 6.967 1.428 -1.6761 -0.1054 1.3310 30388TIP3 H252674 3.582 6.931 1.563 0.2441 -1.2757 0.2729 30389TIP3 OH252675 3.213 7.652 0.206 -0.1506 0.2591 0.3276 30389TIP3 H152676 3.290 7.617 0.251 -0.1960 0.3895 0.5096 30389TIP3 H252677 3.165 7.699 0.274 -0.7320 -0.3734 0.3716 30390TIP3 OH252678 1.563 1.259 7.789 0.2190 -0.3614 -0.4267 30390TIP3 H152679 1.542 1.274 7.697 0.8389 -0.5133 -0.6037 30390TIP3 H252680 1.506 1.318 7.838 0.7792 0.6520 -0.9694 30391TIP3 OH252681 0.507 3.882 3.224 0.0034 0.1730 -0.3010 30391TIP3 H152682 0.487 3.801 3.270 2.3048 -0.5613 -0.4589 30391TIP3 H252683 0.426 3.932 3.227 -1.7118 -2.3931 -0.7992 30392TIP3 OH252684 11.648 3.326 10.569 0.3032 0.0874 -0.3187 30392TIP3 H152685 11.601 3.257 10.615 2.0964 -0.9614 0.0580 30392TIP3 H252686 11.641 3.402 10.626 -4.1074 1.2235 -2.0180 30393TIP3 OH252687 11.838 5.470 10.750 0.4346 0.2457 -0.2522 30393TIP3 H152688 11.868 5.539 10.809 4.3319 0.3964 -2.1229 30393TIP3 H252689 11.889 5.393 10.774 0.7184 -0.2148 -2.1556 30394TIP3 OH252690 5.928 9.625 10.725 -0.3760 -0.0302 0.2086 30394TIP3 H152691 5.860 9.640 10.659 -0.6651 -3.3118 -0.4278 30394TIP3 H252692 5.905 9.683 10.797 -2.5356 0.6067 -0.9048 30395TIP3 OH252693 2.632 5.693 0.006 0.1124 -0.0500 -0.0660 30395TIP3 H152694 2.688 5.615 0.003 0.8266 0.3555 1.6835 30395TIP3 H252695 2.544 5.659 11.061 0.4047 -1.1770 0.7741 30396TIP3 OH252696 2.871 1.285 3.064 -0.1928 -0.2370 -0.3999 30396TIP3 H152697 2.902 1.296 3.154 -0.7026 -0.3140 -0.2130 30396TIP3 H252698 2.796 1.225 3.071 0.0550 -0.6201 -0.9305 30397TIP3 OH252699 4.093 1.046 0.784 -0.4364 -0.5132 0.5159 30397TIP3 H152700 4.050 1.107 0.843 0.5315 2.0721 -1.3004 30397TIP3 H252701 4.174 1.021 0.829 -0.5005 0.1167 0.9801 30398TIP3 OH252702 10.609 3.095 7.467 0.1857 0.4151 0.0621 30398TIP3 H152703 10.632 3.045 7.545 0.2689 0.0350 -0.2055 30398TIP3 H252704 10.552 3.165 7.500 -0.6901 -0.3886 0.3259 30399TIP3 OH252705 6.545 1.654 9.200 -0.2737 0.4166 -0.0182 30399TIP3 H152706 6.595 1.589 9.250 -2.1757 -1.6738 -0.6875 30399TIP3 H252707 6.605 1.681 9.130 0.0507 -1.9546 -0.7517 30400TIP3 OH252708 1.370 2.652 8.661 0.7407 -0.0158 0.2823 30400TIP3 H152709 1.385 2.702 8.581 -0.4315 -0.9676 -0.5643 30400TIP3 H252710 1.456 2.615 8.683 0.8206 -0.8954 -1.3512 30401TIP3 OH252711 6.322 11.143 10.104 -0.1541 -0.4829 -0.1478 30401TIP3 H152712 6.320 11.178 10.193 -0.0700 0.3160 -0.4562 30401TIP3 H252713 6.286 11.213 10.049 -0.6827 -1.1623 -0.6854 30402TIP3 OH252714 6.475 5.680 9.871 0.4927 0.0543 -0.3205 30402TIP3 H152715 6.438 5.701 9.956 0.3069 0.8297 -0.5877 30402TIP3 H252716 6.552 5.627 9.890 -0.6077 -1.4130 0.2590 30403TIP3 OH252717 6.266 0.146 0.157 0.1454 0.2958 0.0350 30403TIP3 H152718 6.230 0.058 0.151 -0.6591 0.3851 2.4792 30403TIP3 H252719 6.201 0.202 0.114 0.3603 -0.2012 -0.9607 30404TIP3 OH252720 3.043 7.124 2.645 -0.3194 -0.3399 -0.0804 30404TIP3 H152721 3.061 7.157 2.733 -0.5904 1.6405 -0.7311 30404TIP3 H252722 2.955 7.156 2.625 0.3707 0.6271 -1.6860 30405TIP3 OH252723 12.000 9.481 1.120 -0.0225 0.3070 0.2023 30405TIP3 H152724 12.053 9.420 1.172 -0.1265 1.4673 1.7394 30405TIP3 H252725 12.062 9.549 1.093 -0.4419 1.0147 0.9539 30406TIP3 OH252726 3.319 8.821 1.654 -0.3876 -0.3758 -0.0527 30406TIP3 H152727 3.316 8.726 1.661 3.5275 -0.5765 1.4248 30406TIP3 H252728 3.373 8.849 1.728 2.3014 2.5085 -2.7516 30407TIP3 OH252729 6.231 4.689 7.724 -0.2695 -0.2492 -0.2937 30407TIP3 H152730 6.288 4.748 7.675 0.5906 -0.1828 0.7390 30407TIP3 H252731 6.247 4.712 7.816 -3.4756 1.2035 0.0323 30408TIP3 OH252732 3.225 11.148 10.264 -0.1267 -0.5155 0.1095 30408TIP3 H152733 3.320 11.145 10.253 -0.0325 0.9173 0.3900 30408TIP3 H252734 3.212 11.156 10.358 -0.4941 0.0292 0.0185 30409TIP3 OH252735 0.669 6.676 9.270 0.2240 -0.4651 -0.2510 30409TIP3 H152736 0.671 6.760 9.224 1.0094 0.9638 2.2078 30409TIP3 H252737 0.592 6.682 9.327 -0.2638 -1.8430 -0.7226 30410TIP3 OH252738 4.355 4.774 10.950 0.0746 -0.1957 0.6088 30410TIP3 H152739 4.264 4.785 10.924 1.0347 1.8423 -2.5081 30410TIP3 H252740 4.389 4.707 10.890 1.6984 2.6738 -2.0207 30411TIP3 OH252741 3.639 2.678 1.736 0.0634 0.3740 -0.1819 30411TIP3 H152742 3.632 2.583 1.735 0.9311 0.2972 -1.1974 30411TIP3 H252743 3.730 2.696 1.758 -0.2573 1.0038 0.7145 30412TIP3 OH252744 9.072 7.615 0.016 -0.3063 0.1177 0.2036 30412TIP3 H152745 9.137 7.572 0.073 0.0114 1.5006 0.9198 30412TIP3 H252746 9.004 7.646 0.076 -1.3018 -0.6634 -0.4664 30413TIP3 OH252747 7.039 9.026 10.432 0.4303 0.3305 0.1883 30413TIP3 H152748 7.032 9.018 10.337 0.2336 -0.5774 0.2706 30413TIP3 H252749 6.949 9.026 10.463 0.4148 -3.4051 0.6422 30414TIP3 OH252750 8.978 3.480 0.949 -0.0919 0.1191 -0.0631 30414TIP3 H152751 8.972 3.432 0.867 -1.0755 0.2799 -0.1000 30414TIP3 H252752 8.968 3.413 1.017 0.1275 0.0649 -0.0835 30415TIP3 OH252753 9.570 11.539 2.839 -0.2176 0.0102 0.6430 30415TIP3 H152754 9.609 11.511 2.922 -0.4420 0.0610 0.7663 30415TIP3 H252755 9.615 11.621 2.818 1.8977 -1.4130 -0.7431 30416TIP3 OH252756 11.908 5.891 3.211 -0.0385 0.0111 -0.0647 30416TIP3 H152757 11.870 5.804 3.226 0.0834 -0.0718 -0.2317 30416TIP3 H252758 11.847 5.933 3.151 -0.2062 0.1190 0.1761 30417TIP3 OH252759 10.777 6.550 0.080 0.0763 -0.5245 -0.5860 30417TIP3 H152760 10.789 6.460 0.049 -0.8465 -0.3772 -1.4222 30417TIP3 H252761 10.822 6.604 0.015 1.8851 -0.4234 0.6705 30418TIP3 OH252762 3.151 2.717 0.489 -0.1071 -0.2616 0.0356 30418TIP3 H152763 3.191 2.708 0.575 0.2284 1.8227 0.1546 30418TIP3 H252764 3.060 2.691 0.502 -0.1112 0.2118 1.0683 30419TIP3 OH252765 3.357 7.502 3.471 0.2971 -0.3379 0.3774 30419TIP3 H152766 3.345 7.581 3.523 1.6477 1.1364 -1.3845 30419TIP3 H252767 3.442 7.468 3.498 -0.0370 -0.8928 0.7456 30420TIP3 OH252768 10.452 9.715 1.591 -0.2018 -0.3856 0.4634 30420TIP3 H152769 10.457 9.750 1.502 0.6850 0.4348 0.8180 30420TIP3 H252770 10.361 9.731 1.617 0.2433 2.1400 0.7652 30421TIP3 OH252771 0.268 7.642 8.904 -0.1774 -0.7170 0.2241 30421TIP3 H152772 0.306 7.718 8.859 -1.1610 -0.8878 -0.9452 30421TIP3 H252773 0.277 7.662 8.997 2.2862 -0.5309 0.0120 30422TIP3 OH252774 3.132 11.551 10.110 -0.2092 -0.4365 -0.7289 30422TIP3 H152775 3.079 11.471 10.117 0.0446 -0.5842 -0.4600 30422TIP3 H252776 3.125 11.592 10.196 -0.0733 -0.3395 -0.7642 30423TIP3 OH252777 1.876 10.114 0.328 0.8253 0.4052 -0.1680 30423TIP3 H152778 1.862 10.192 0.382 -1.4938 -1.1128 1.6414 30423TIP3 H252779 1.919 10.051 0.386 -0.8525 -0.9452 -0.2854 30424TIP3 OH252780 2.474 8.961 9.084 -0.4092 -0.1218 -0.9673 30424TIP3 H152781 2.519 8.906 9.020 -1.5590 -1.7798 -0.4360 30424TIP3 H252782 2.522 8.947 9.166 -1.3876 -1.3246 -0.5639 30425TIP3 OH252783 8.010 2.415 7.740 -0.7779 0.2855 -0.3960 30425TIP3 H152784 8.030 2.369 7.821 -0.6603 -0.0624 -0.6231 30425TIP3 H252785 8.087 2.402 7.685 -0.6327 0.9733 -0.3633 30426TIP3 OH252786 10.814 0.858 1.302 -0.3089 -1.0919 -0.3954 30426TIP3 H152787 10.724 0.866 1.334 -0.3426 -0.5717 -0.5986 30426TIP3 H252788 10.857 0.801 1.365 -0.2843 0.1742 0.7790 30427TIP3 OH252789 11.144 3.717 2.416 -0.0455 -0.1515 -0.4261 30427TIP3 H152790 11.155 3.773 2.338 -0.7020 -0.7655 -0.9768 30427TIP3 H252791 11.190 3.637 2.394 1.8224 0.5214 0.7937 30428TIP3 OH252792 9.785 10.157 10.825 -0.4229 0.5511 -0.9361 30428TIP3 H152793 9.773 10.160 10.730 0.3042 1.8580 -1.0130 30428TIP3 H252794 9.870 10.200 10.840 0.6163 -1.6937 0.1287 30429TIP3 OH252795 8.622 7.526 9.662 -0.0092 -0.1112 0.1994 30429TIP3 H152796 8.658 7.555 9.578 0.5265 0.0335 0.4825 30429TIP3 H252797 8.638 7.598 9.722 1.1620 -0.8915 0.8582 30430TIP3 OH252798 3.740 6.887 10.342 -0.1924 -0.1353 0.2240 30430TIP3 H152799 3.785 6.881 10.426 1.8521 1.6317 -0.6585 30430TIP3 H252800 3.761 6.975 10.310 -2.0451 -0.2672 -1.5432 30431TIP3 OH252801 6.949 0.827 9.833 -0.9471 -0.1045 -0.1059 30431TIP3 H152802 6.925 0.919 9.818 1.4055 0.3279 -1.7539 30431TIP3 H252803 6.888 0.797 9.901 -1.9960 2.5526 0.2462 30432TIP3 OH252804 9.723 11.978 8.645 0.5529 0.3430 0.3059 30432TIP3 H152805 9.711 12.068 8.675 -0.9301 0.5372 -0.7301 30432TIP3 H252806 9.684 11.924 8.714 -1.5156 0.7050 -0.4945 30433TIP3 OH252807 11.698 4.105 7.737 -0.1948 -0.1946 -0.4514 30433TIP3 H152808 11.645 4.145 7.668 -0.0323 0.6937 -0.0668 30433TIP3 H252809 11.652 4.023 7.757 0.9641 -1.6629 -3.1845 30434TIP3 OH252810 7.478 8.774 8.986 -0.2481 -0.3186 -0.3268 30434TIP3 H152811 7.534 8.784 8.909 -3.5215 0.0840 -2.9155 30434TIP3 H252812 7.438 8.687 8.976 -1.8096 0.3100 0.0554 30435TIP3 OH252813 8.206 10.202 9.671 0.3006 -0.6330 -0.5531 30435TIP3 H152814 8.180 10.116 9.638 0.3695 -1.5081 1.5341 30435TIP3 H252815 8.175 10.263 9.604 0.6710 -2.2763 -2.3428 30436TIP3 OH252816 5.087 1.121 3.366 0.0107 0.0535 0.2694 30436TIP3 H152817 5.134 1.076 3.436 -0.5282 0.0168 0.6162 30436TIP3 H252818 5.079 1.211 3.397 -0.3802 -0.0021 0.3348 30437TIP3 OH252819 3.179 2.865 1.754 -0.4649 -0.0417 -0.4133 30437TIP3 H152820 3.273 2.878 1.772 -0.5185 -0.8395 0.5666 30437TIP3 H252821 3.165 2.903 1.668 0.8896 -0.4352 -0.8304 30438TIP3 OH252822 7.830 10.321 2.166 0.3577 -0.2074 -0.5770 30438TIP3 H152823 7.799 10.387 2.227 -0.7567 -2.1393 1.0528 30438TIP3 H252824 7.926 10.326 2.172 0.2786 0.7455 0.0614 30439TIP3 OH252825 1.521 3.329 1.061 -0.1027 -0.1106 0.4236 30439TIP3 H152826 1.441 3.296 1.020 0.3181 0.4283 -0.9017 30439TIP3 H252827 1.519 3.424 1.044 1.1856 -0.1953 -0.3442 30440TIP3 OH252828 2.959 3.962 0.270 -0.9794 -0.1830 -0.6100 30440TIP3 H152829 2.937 3.870 0.251 0.3795 -0.8482 0.8404 30440TIP3 H252830 2.953 3.968 0.365 0.9549 0.6837 -0.5147 30441TIP3 OH252831 10.550 9.904 2.940 -0.6875 0.1742 -0.7936 30441TIP3 H152832 10.607 9.974 2.974 -0.1042 0.6893 -2.7036 30441TIP3 H252833 10.492 9.883 3.013 1.2875 0.3196 0.9108 30442TIP3 OH252834 8.138 5.884 0.305 0.0929 -0.2896 -0.2213 30442TIP3 H152835 8.160 5.877 0.212 0.6987 1.1982 -0.2073 30442TIP3 H252836 8.068 5.949 0.308 0.9723 0.6461 0.4799 30443TIP3 OH252837 4.997 1.713 0.426 0.6807 -0.0401 -0.3453 30443TIP3 H152838 5.042 1.798 0.419 0.3170 0.1148 -0.8654 30443TIP3 H252839 4.950 1.718 0.509 0.3781 0.4100 -0.5385 30444TIP3 OH252840 9.118 8.530 8.035 -0.0835 -0.2708 0.3903 30444TIP3 H152841 9.074 8.615 8.032 -0.9256 -0.7349 -1.2956 30444TIP3 H252842 9.120 8.500 7.945 2.6670 -0.8454 0.5608 30445TIP3 OH252843 0.652 6.416 1.563 0.0931 0.5275 0.4192 30445TIP3 H152844 0.686 6.341 1.513 -0.7877 -0.0940 0.7428 30445TIP3 H252845 0.706 6.490 1.534 1.1706 -0.2808 0.3157 30446TIP3 OH252846 9.484 6.189 1.813 -0.2810 -0.1249 -0.2096 30446TIP3 H152847 9.419 6.192 1.742 0.8736 -3.7641 -1.6262 30446TIP3 H252848 9.446 6.131 1.878 0.3023 0.1306 0.3687 30447TIP3 OH252849 1.598 6.245 1.878 -0.0674 0.2177 -0.3257 30447TIP3 H152850 1.613 6.288 1.962 0.5632 -0.6355 0.0138 30447TIP3 H252851 1.535 6.301 1.833 -1.0874 0.2555 1.0595 30448TIP3 OH252852 0.730 8.592 10.636 -0.0268 0.3634 0.6578 30448TIP3 H152853 0.644 8.618 10.669 -0.5041 0.5655 -0.7130 30448TIP3 H252854 0.781 8.573 10.715 -0.6332 2.3930 1.6086 30449TIP3 OH252855 4.835 5.930 10.697 0.1261 0.1855 -0.3829 30449TIP3 H152856 4.744 5.945 10.719 0.1495 -0.8879 0.5081 30449TIP3 H252857 4.884 5.962 10.772 0.5253 1.2026 -1.0605 30450TIP3 OH252858 8.171 5.064 2.207 -0.1492 -0.5059 0.4023 30450TIP3 H152859 8.092 5.116 2.219 -0.3630 -0.8270 0.3799 30450TIP3 H252860 8.179 5.052 2.112 0.7158 0.7408 0.2853 30451TIP3 OH252861 4.686 6.898 8.114 -0.2197 -0.6607 -0.4308 30451TIP3 H152862 4.721 6.939 8.193 -0.5164 0.2830 -0.7709 30451TIP3 H252863 4.740 6.934 8.043 -0.3792 -0.9929 -0.7224 30452TIP3 OH252864 11.722 10.012 0.427 0.0251 0.1902 -0.0004 30452TIP3 H152865 11.632 9.981 0.421 0.3922 -0.6518 -1.7363 30452TIP3 H252866 11.718 10.088 0.484 -1.7070 -0.0938 0.2944 30453TIP3 OH252867 7.517 0.530 1.230 -0.2157 1.0061 0.4158 30453TIP3 H152868 7.437 0.574 1.200 0.5939 2.6728 0.6281 30453TIP3 H252869 7.574 0.529 1.153 -0.9158 -1.4687 -0.1535 30454TIP3 OH252870 10.166 3.345 9.295 0.4146 0.1131 0.6069 30454TIP3 H152871 10.223 3.336 9.218 0.3729 0.0390 0.5842 30454TIP3 H252872 10.207 3.413 9.348 0.6872 -0.1485 0.7342 30455TIP3 OH252873 0.224 2.213 0.246 0.1772 -0.4820 0.1034 30455TIP3 H152874 0.222 2.130 0.295 -0.2183 0.8846 2.5764 30455TIP3 H252875 0.152 2.206 0.183 0.4067 -2.1520 -0.0238 30456TIP3 OH252876 1.230 10.671 10.145 -0.0932 0.6431 0.5675 30456TIP3 H152877 1.255 10.588 10.186 0.1739 1.4616 2.1086 30456TIP3 H252878 1.299 10.732 10.170 -0.4702 1.4319 -0.2605 30457TIP3 OH252879 5.389 1.152 0.962 -0.4640 0.0152 -0.4389 30457TIP3 H152880 5.430 1.075 1.002 -0.3921 0.0937 -0.3606 30457TIP3 H252881 5.374 1.127 0.871 -2.1714 -0.7882 0.0189 30458TIP3 OH252882 5.424 3.661 0.242 -0.6381 -0.1230 0.0683 30458TIP3 H152883 5.359 3.611 0.292 -1.6089 1.1973 0.1881 30458TIP3 H252884 5.374 3.703 0.172 0.5241 -1.0451 -1.3668 30459TIP3 OH252885 7.984 10.351 10.349 0.4326 0.8476 0.1183 30459TIP3 H152886 7.937 10.276 10.312 -0.3995 1.4551 -0.0842 30459TIP3 H252887 7.930 10.427 10.327 0.3663 1.3399 1.8185 30460TIP3 OH252888 2.856 5.855 9.632 -0.4960 0.1225 1.1421 30460TIP3 H152889 2.866 5.949 9.646 -1.4950 0.2467 1.0905 30460TIP3 H252890 2.867 5.844 9.538 -1.9020 0.4146 0.9217 30461TIP3 OH252891 5.162 10.596 2.652 -0.0245 -0.5776 -0.2180 30461TIP3 H152892 5.109 10.597 2.732 2.0052 0.7123 1.2007 30461TIP3 H252893 5.103 10.628 2.584 -0.9512 1.3787 1.4116 30462TIP3 OH252894 6.363 5.753 10.108 0.0955 0.0522 0.1388 30462TIP3 H152895 6.416 5.777 10.184 2.8376 -1.0821 -1.3128 30462TIP3 H252896 6.288 5.814 10.112 0.6993 0.7790 3.0564 30463TIP3 OH252897 9.060 10.536 2.956 0.3886 0.6857 0.0466 30463TIP3 H152898 9.040 10.590 3.033 -2.5898 -0.6404 0.3253 30463TIP3 H252899 9.083 10.451 2.991 2.0830 0.8752 -0.5012 30464TIP3 OH252900 9.596 12.000 8.894 -0.6231 0.5245 0.3606 30464TIP3 H152901 9.514 11.954 8.873 0.0002 0.3415 -1.8736 30464TIP3 H252902 9.649 11.934 8.938 -1.4656 0.5045 1.3995 30465TIP3 OH252903 4.916 9.692 2.435 -0.1089 0.1567 -0.5985 30465TIP3 H152904 4.843 9.692 2.498 -1.5319 -2.0913 -2.1037 30465TIP3 H252905 4.902 9.771 2.382 -1.0846 0.0830 -0.4638 30466TIP3 OH252906 3.395 9.822 2.166 -0.2611 0.3673 0.0341 30466TIP3 H152907 3.307 9.803 2.131 -1.5493 1.3146 2.5163 30466TIP3 H252908 3.423 9.739 2.206 0.2408 -0.0771 -1.1847 30467TIP3 OH252909 6.370 2.660 8.435 0.3462 0.3833 0.0256 30467TIP3 H152910 6.406 2.694 8.353 2.3715 -1.2749 0.1562 30467TIP3 H252911 6.366 2.736 8.493 1.5884 1.0557 -0.7308 30468TIP3 OH252912 5.643 10.704 8.425 -0.0569 -0.1363 -0.1814 30468TIP3 H152913 5.658 10.640 8.356 -0.5758 -0.9180 0.4059 30468TIP3 H252914 5.720 10.696 8.482 0.4660 0.6495 -0.7666 30469TIP3 OH252915 11.960 5.860 8.321 -0.1114 -0.1711 0.4496 30469TIP3 H152916 11.916 5.838 8.404 -0.2977 2.1076 1.0409 30469TIP3 H252917 11.955 5.956 8.317 0.1949 -0.2007 -2.0613 30470TIP3 OH252918 3.543 2.610 10.691 0.7707 -0.0211 -0.1123 30470TIP3 H152919 3.507 2.697 10.676 0.2734 -0.5029 -1.8618 30470TIP3 H252920 3.469 2.550 10.681 0.9286 -0.6445 1.8592 30471TIP3 OH252921 8.152 4.750 11.024 0.2031 0.3296 0.1388 30471TIP3 H152922 8.090 4.750 10.952 -0.1807 1.2390 0.4540 30471TIP3 H252923 8.104 4.710 0.029 -0.7134 2.6643 0.9178 30472TIP3 OH252924 11.939 1.852 10.180 0.1578 -0.1868 -0.1114 30472TIP3 H152925 11.885 1.840 10.259 0.1040 -2.3148 -0.4006 30472TIP3 H252926 12.025 1.876 10.214 -0.2636 0.5331 0.4965 30473TIP3 OH252927 3.474 0.297 10.066 0.1128 0.2970 -0.1322 30473TIP3 H152928 3.555 0.290 10.117 0.7570 -0.3618 -1.2000 30473TIP3 H252929 3.413 0.240 10.111 0.3914 0.4183 0.4109 30474TIP3 OH252930 1.325 11.102 7.952 0.6498 0.0176 0.3352 30474TIP3 H152931 1.311 11.012 7.980 -2.7520 1.0214 2.4192 30474TIP3 H252932 1.262 11.115 7.881 -1.1727 1.5049 2.1104 30475TIP3 OH252933 6.702 2.589 0.557 -0.1103 0.1446 0.3697 30475TIP3 H152934 6.704 2.622 0.646 1.8021 1.0739 0.0393 30475TIP3 H252935 6.793 2.597 0.526 -0.6745 -0.3274 -1.5864 30476TIP3 OH252936 9.144 0.685 2.835 0.7540 0.4564 -0.1331 30476TIP3 H152937 9.164 0.637 2.916 -0.4560 0.6040 0.2695 30476TIP3 H252938 9.049 0.682 2.829 0.8280 0.3767 -1.6074 30477TIP3 OH252939 3.164 1.385 0.815 -0.3657 0.1047 -0.3491 30477TIP3 H152940 3.179 1.409 0.907 -0.9332 0.2769 -0.2930 30477TIP3 H252941 3.234 1.324 0.794 0.5295 1.0614 -0.1916 30478TIP3 OH252942 7.349 3.139 1.048 -0.7195 -0.0751 0.1970 30478TIP3 H152943 7.356 3.074 0.978 -0.6211 -0.8485 0.9073 30478TIP3 H252944 7.440 3.161 1.069 -0.6787 -1.1163 1.2187 30479TIP3 OH252945 3.674 11.203 8.278 0.1737 0.3036 0.1186 30479TIP3 H152946 3.639 11.216 8.190 0.6992 0.4062 -0.0770 30479TIP3 H252947 3.752 11.148 8.266 0.2955 0.3815 0.5115 30480TIP3 OH252948 1.499 0.074 2.282 0.6898 0.4201 -0.4023 30480TIP3 H152949 1.512 0.140 2.213 -0.2994 1.1346 0.0714 30480TIP3 H252950 1.437 0.012 2.244 -1.9308 2.2099 0.6844 30481TIP3 OH252951 2.956 6.441 9.095 0.1816 0.1063 -0.1964 30481TIP3 H152952 2.920 6.445 9.184 0.3494 0.6871 -0.1504 30481TIP3 H252953 2.899 6.379 9.049 0.3523 -0.5346 0.4298 30482TIP3 OH252954 6.083 8.992 0.125 -0.7383 -1.0325 -0.2062 30482TIP3 H152955 6.131 9.043 0.190 -0.6457 -0.6621 -0.5634 30482TIP3 H252956 6.129 8.908 0.122 -0.0260 -0.6290 -0.6485 30483TIP3 OH252957 11.979 1.577 1.406 0.4956 -0.0254 -0.2069 30483TIP3 H152958 11.903 1.636 1.411 -0.3477 -0.8326 -2.1504 30483TIP3 H252959 12.009 1.586 1.315 2.8188 0.3209 0.5333 30484TIP3 OH252960 10.038 7.601 2.847 0.3021 -0.3828 0.3263 30484TIP3 H152961 9.948 7.569 2.839 0.5390 -0.7593 -1.0249 30484TIP3 H252962 10.030 7.696 2.842 -0.1227 -0.3396 1.4726 30485TIP3 OH252963 9.246 11.886 2.918 -0.2179 -0.2960 -0.2574 30485TIP3 H152964 9.342 11.889 2.928 -0.0916 -1.9142 -0.6377 30485TIP3 H252965 9.217 11.975 2.936 1.3824 0.2637 -0.2743 30486TIP3 OH252966 4.666 11.660 8.322 -0.6153 0.0163 0.4546 30486TIP3 H152967 4.590 11.654 8.380 -0.6532 -0.4136 0.3621 30486TIP3 H252968 4.665 11.578 8.273 0.1842 -0.1948 0.7851 30487TIP3 OH252969 9.596 3.030 7.584 0.4728 0.4996 0.0372 30487TIP3 H152970 9.574 2.954 7.529 0.4440 0.4434 0.1280 30487TIP3 H252971 9.565 3.105 7.532 0.6913 0.4637 -0.1462 30488TIP3 OH252972 3.498 4.060 0.409 -0.2553 0.9586 0.2800 30488TIP3 H152973 3.458 4.147 0.407 -1.0425 0.6379 1.3080 30488TIP3 H252974 3.461 4.018 0.487 0.0098 -0.3485 -0.2673 30489TIP3 OH252975 10.190 1.122 7.606 0.3465 -0.1237 -0.3373 30489TIP3 H152976 10.108 1.171 7.593 0.0735 -0.7208 -0.9414 30489TIP3 H252977 10.165 1.030 7.596 0.8754 -0.3903 0.6738 30490TIP3 OH252978 7.612 6.724 1.928 0.3578 0.4670 -0.4196 30490TIP3 H152979 7.602 6.631 1.949 2.4734 0.1745 -0.5159 30490TIP3 H252980 7.522 6.757 1.921 -0.5136 -0.7032 3.2324 30491TIP3 OH252981 10.734 4.819 7.462 0.0925 -0.0879 0.2006 30491TIP3 H152982 10.732 4.907 7.426 1.2242 -0.5942 -1.1797 30491TIP3 H252983 10.811 4.817 7.519 0.5719 -0.4274 -0.4515 30492TIP3 OH252984 2.966 11.534 9.827 0.2560 -0.0690 0.2121 30492TIP3 H152985 2.947 11.599 9.759 -1.8227 0.3893 1.1535 30492TIP3 H252986 2.949 11.580 9.910 4.7980 0.1297 1.3536 30493TIP3 OH252987 10.815 8.782 2.976 -0.5890 -0.3663 0.2885 30493TIP3 H152988 10.822 8.699 3.024 1.1757 -0.0271 0.6978 30493TIP3 H252989 10.852 8.847 3.036 0.7096 0.2320 -1.1136 30494TIP3 OH252990 2.036 7.237 2.840 -1.2779 0.5905 -0.1159 30494TIP3 H152991 2.066 7.228 2.930 -0.1769 1.0975 -0.4235 30494TIP3 H252992 1.943 7.212 2.843 -1.0895 -0.0165 1.0302 30495TIP3 OH252993 11.714 5.914 10.513 -0.1393 -0.0450 -0.4273 30495TIP3 H152994 11.689 5.933 10.603 0.8814 -0.1467 -0.1033 30495TIP3 H252995 11.635 5.879 10.472 -0.9171 1.0346 0.1127 30496TIP3 OH252996 11.333 11.639 3.299 0.0109 -0.3405 0.3179 30496TIP3 H152997 11.273 11.580 3.343 -1.2505 0.5186 -0.1969 30496TIP3 H252998 11.331 11.719 3.351 -1.3007 0.5975 -1.0902 30497TIP3 OH252999 9.050 5.076 10.262 -0.1881 -0.2247 0.1014 30497TIP3 H153000 9.040 5.117 10.348 0.7363 1.3740 -0.5164 30497TIP3 H253001 9.142 5.092 10.239 -0.1028 -1.6838 -0.6724 30498TIP3 OH253002 7.658 6.546 0.171 -0.3615 -0.1541 0.0037 30498TIP3 H153003 7.590 6.611 0.190 -1.6361 -1.7814 1.2170 30498TIP3 H253004 7.720 6.555 0.244 -0.0940 0.2567 -0.2712 30499TIP3 OH253005 1.691 2.320 2.910 -0.2170 -0.8431 -0.2304 30499TIP3 H153006 1.610 2.370 2.918 0.2928 -0.0412 0.0510 30499TIP3 H253007 1.756 2.372 2.958 0.5748 -1.2243 -0.8706 30500TIP3 OH253008 9.697 2.011 1.772 -0.2255 -0.1003 -0.3671 30500TIP3 H153009 9.658 1.927 1.796 1.6917 -0.6748 0.9362 30500TIP3 H253010 9.647 2.039 1.695 -2.6470 -1.1208 0.7238 30501TIP3 OH253011 3.255 3.525 1.165 0.8731 0.9296 0.5599 30501TIP3 H153012 3.261 3.497 1.256 -0.3971 1.4751 0.8330 30501TIP3 H253013 3.300 3.609 1.162 -0.6685 1.8175 1.1250 30502TIP3 OH253014 1.977 0.002 10.778 -0.1198 -0.2202 0.2840 30502TIP3 H153015 2.057 12.145 10.732 -1.1523 -1.3877 -0.9512 30502TIP3 H253016 1.979 0.098 10.781 1.2618 -0.2349 0.1880 30503TIP3 OH253017 5.814 11.146 10.512 -0.4915 0.3775 0.5333 30503TIP3 H153018 5.767 11.199 10.576 0.5516 0.2452 1.4389 30503TIP3 H253019 5.834 11.065 10.559 -2.2295 -0.9537 -0.8770 30504TIP3 OH253020 10.168 0.255 10.602 -0.4117 -0.6633 0.5912 30504TIP3 H153021 10.112 0.315 10.652 -0.1751 -0.0494 0.1464 30504TIP3 H253022 10.108 0.190 10.566 -0.7817 -0.2866 0.5145 30505TIP3 OH253023 10.727 10.484 0.964 -0.0157 -0.0731 -0.0314 30505TIP3 H153024 10.730 10.523 1.051 -0.3098 -0.9503 0.3871 30505TIP3 H253025 10.633 10.472 0.947 0.0337 0.2186 -0.5298 30506TIP3 OH253026 2.729 7.592 10.184 -0.3885 0.8489 -0.2633 30506TIP3 H153027 2.759 7.511 10.143 0.3035 1.0010 -0.0792 30506TIP3 H253028 2.652 7.567 10.235 -0.2966 0.3523 -0.3645 30507TIP3 OH253029 3.953 10.061 0.273 1.0915 0.4177 -0.2795 30507TIP3 H153030 3.875 10.091 0.320 0.0409 0.6564 -2.0860 30507TIP3 H253031 3.920 9.998 0.209 2.3112 0.8433 -1.3706 30508TIP3 OH253032 1.734 0.703 9.389 0.4648 0.1351 0.5372 30508TIP3 H153033 1.642 0.678 9.396 0.7904 -1.4860 -0.5083 30508TIP3 H253034 1.743 0.733 9.298 0.3974 2.9711 1.3656 30509TIP3 OH253035 11.382 1.025 9.104 -0.2947 -0.3346 0.1015 30509TIP3 H153036 11.356 0.971 9.030 -0.1864 0.2054 -0.3351 30509TIP3 H253037 11.470 1.055 9.082 0.1571 -1.0050 0.9210 30510TIP3 OH253038 11.440 5.898 1.116 -0.3429 0.1434 0.5120 30510TIP3 H153039 11.390 5.826 1.079 -0.2480 0.6161 -0.5875 30510TIP3 H253040 11.396 5.977 1.082 -1.8467 0.7184 3.4664 30511TIP3 OH253041 5.879 10.669 2.833 0.3538 -0.2831 0.5498 30511TIP3 H153042 5.931 10.611 2.776 -1.8965 0.1903 -2.1808 30511TIP3 H253043 5.901 10.757 2.803 -0.9905 -0.0351 0.2529 30512TIP3 OH253044 9.809 9.096 0.355 0.1111 0.7873 -0.3811 30512TIP3 H153045 9.855 9.049 0.286 -0.5202 -0.1961 -0.1503 30512TIP3 H253046 9.717 9.092 0.328 -0.3200 -0.8040 1.1861 30513TIP3 OH253047 5.457 4.894 9.598 -0.2199 -0.4139 -0.1543 30513TIP3 H153048 5.509 4.874 9.675 -0.9738 -0.8420 0.2606 30513TIP3 H253049 5.521 4.906 9.528 0.6159 2.0089 0.9454 30514TIP3 OH253050 2.706 1.123 7.405 -0.2178 0.5337 0.4446 30514TIP3 H153051 2.693 1.205 7.357 -0.0643 -0.3411 -1.1401 30514TIP3 H253052 2.673 1.055 7.346 -1.0250 -0.5012 2.0314 30515TIP3 OH253053 7.521 7.110 3.654 0.4978 -0.0548 -0.1732 30515TIP3 H153054 7.478 7.025 3.645 1.6932 -0.5958 -1.2010 30515TIP3 H253055 7.458 7.165 3.699 -0.6142 -1.2657 -0.2016 30516TIP3 OH253056 7.298 4.689 8.702 0.3716 -0.1392 -0.6506 30516TIP3 H153057 7.352 4.610 8.692 2.2184 0.8921 0.5651 30516TIP3 H253058 7.331 4.731 8.781 -0.5609 1.8708 -1.2574 30517TIP3 OH253059 8.268 7.436 1.713 0.6590 -0.2936 0.2244 30517TIP3 H153060 8.340 7.401 1.765 -1.0862 -3.3784 0.8092 30517TIP3 H253061 8.307 7.455 1.628 2.7796 1.2915 1.4761 30518TIP3 OH253062 4.810 4.985 8.843 -0.1358 -0.4908 -0.2542 30518TIP3 H153063 4.851 4.899 8.851 -0.2979 -0.5347 0.1026 30518TIP3 H253064 4.758 4.979 8.763 0.4231 -0.4847 -0.6231 30519TIP3 OH253065 0.910 5.083 7.801 0.3355 0.0011 0.2937 30519TIP3 H153066 0.998 5.120 7.808 0.4148 -0.1878 0.2792 30519TIP3 H253067 0.897 5.068 7.707 0.9250 -1.5212 0.4236 30520TIP3 OH253068 3.861 0.774 0.259 0.5222 0.1651 -0.6847 30520TIP3 H153069 3.849 0.867 0.241 -0.6657 0.1786 0.0624 30520TIP3 H253070 3.945 0.770 0.305 1.2006 0.6965 -1.8445 30521TIP3 OH253071 11.167 11.113 0.991 0.3654 0.4956 0.0713 30521TIP3 H153072 11.210 11.033 0.961 0.9598 0.5448 0.7691 30521TIP3 H253073 11.127 11.089 1.074 -1.0935 0.4201 -0.6166 30522TIP3 OH253074 11.908 2.688 3.357 -0.0880 -0.4129 -0.0396 30522TIP3 H153075 11.902 2.748 3.432 1.5327 1.6700 -1.4723 30522TIP3 H253076 11.953 2.611 3.392 -0.4497 0.0054 1.4104 30523TIP3 OH253077 1.856 3.069 3.629 0.9199 -0.3101 -0.0669 30523TIP3 H153078 1.891 3.030 3.709 -0.4469 1.1082 1.2951 30523TIP3 H253079 1.761 3.063 3.640 0.6801 2.0567 -0.4542 30524TIP3 OH253080 8.565 7.092 1.283 -0.1751 0.1995 0.5693 30524TIP3 H153081 8.492 7.153 1.292 -1.9132 -1.7577 0.3476 30524TIP3 H253082 8.570 7.048 1.367 1.0750 0.5941 0.7297 30525TIP3 OH253083 5.299 9.927 1.313 -0.0552 -0.7039 -0.3774 30525TIP3 H153084 5.389 9.910 1.287 0.0968 -1.7053 0.7485 30525TIP3 H253085 5.246 9.883 1.246 0.2304 0.9346 -1.7551 30526TIP3 OH253086 9.839 2.748 9.496 0.4289 0.4022 0.2722 30526TIP3 H153087 9.807 2.838 9.503 -2.1723 -0.4385 0.0848 30526TIP3 H253088 9.896 2.737 9.572 -0.8950 1.5811 1.4920 30527TIP3 OH253089 7.823 9.540 0.776 -0.0808 -0.1564 -0.5559 30527TIP3 H153090 7.818 9.541 0.872 0.2522 -0.6607 -0.5297 30527TIP3 H253091 7.760 9.473 0.749 0.7803 -0.9581 -0.6165 30528TIP3 OH253092 9.856 4.924 3.480 -1.1350 -0.2440 0.5051 30528TIP3 H153093 9.822 4.892 3.564 0.3028 -0.7956 0.8992 30528TIP3 H253094 9.915 4.995 3.503 -0.6420 -0.4753 -0.0254 30529TIP3 OH253095 11.333 4.113 9.023 -0.2757 -0.3365 -0.0127 30529TIP3 H153096 11.380 4.121 8.940 0.1892 -1.3561 0.1343 30529TIP3 H253097 11.335 4.201 9.061 0.5502 -0.1280 -0.5263 30530TIP3 OH253098 5.963 6.743 8.538 -1.2630 -0.0306 -0.4365 30530TIP3 H153099 6.019 6.667 8.557 0.0081 0.8785 -0.3834 30530TIP3 H253100 6.022 6.807 8.497 -1.9297 1.4788 0.8205 30531TIP3 OH253101 9.453 2.473 0.542 -0.0132 0.0996 -0.3881 30531TIP3 H153102 9.527 2.444 0.488 0.5176 -0.7050 0.7260 30531TIP3 H253103 9.384 2.409 0.523 0.2260 -0.2778 -0.0046 30532TIP3 OH253104 11.081 5.228 2.040 -0.1808 -0.3584 -0.7049 30532TIP3 H153105 11.114 5.276 1.964 -1.3492 -1.2569 -1.8248 30532TIP3 H253106 11.149 5.164 2.059 -0.4926 -1.0805 -1.9296 30533TIP3 OH253107 9.274 3.270 0.089 0.0655 -0.1814 0.4063 30533TIP3 H153108 9.285 3.204 0.021 -0.5595 -0.7926 0.8794 30533TIP3 H253109 9.340 3.336 0.069 0.5109 -0.8026 -0.2461 30534TIP3 OH253110 5.729 6.886 1.928 -0.9414 0.3289 1.1037 30534TIP3 H153111 5.748 6.975 1.959 0.3863 0.2076 0.7222 30534TIP3 H253112 5.802 6.833 1.961 -1.4091 -0.5126 0.8323 30535TIP3 OH253113 0.704 6.931 3.901 0.4720 -0.4981 0.4388 30535TIP3 H153114 0.781 6.975 3.936 0.0378 1.1092 -0.4813 30535TIP3 H253115 0.638 6.939 3.970 -0.3643 2.5983 -0.5222 30536TIP3 OH253116 4.471 1.092 3.939 -0.4723 0.2403 -0.4110 30536TIP3 H153117 4.405 1.023 3.938 0.0195 -0.2375 -1.4008 30536TIP3 H253118 4.548 1.053 3.980 -0.9944 1.0158 1.4049 30537TIP3 OH253119 5.762 10.407 3.345 -0.0246 -0.5238 0.0377 30537TIP3 H153120 5.750 10.363 3.429 1.0401 -0.4252 0.2487 30537TIP3 H253121 5.727 10.346 3.281 0.5553 -1.2720 0.4152 30538TIP3 OH253122 11.876 11.936 8.846 -0.0264 0.3706 0.1949 30538TIP3 H153123 11.916 11.997 8.908 0.2790 1.4321 -0.9964 30538TIP3 H253124 11.905 11.850 8.875 0.5074 0.8773 1.2327 30539TIP3 OH253125 6.131 10.767 0.908 -0.2983 -0.1906 0.0275 30539TIP3 H153126 6.215 10.813 0.910 -0.2221 -0.1166 -2.3685 30539TIP3 H253127 6.066 10.835 0.931 0.2052 -0.0679 1.1391 30540TIP3 OH253128 10.412 0.258 10.707 -0.4000 0.2677 -0.5002 30540TIP3 H153129 10.445 0.344 10.733 -0.2772 -0.2293 1.0880 30540TIP3 H253130 10.318 0.271 10.692 -0.3817 0.6663 -0.2672 30541TIP3 OH253131 6.759 0.682 8.899 -0.4630 0.2989 0.2205 30541TIP3 H153132 6.837 0.715 8.944 -0.3119 1.5360 -0.8986 30541TIP3 H253133 6.693 0.750 8.914 -1.2996 -0.6628 1.0181 30542TIP3 OH253134 1.668 5.078 1.552 -0.0636 0.2475 -0.7478 30542TIP3 H153135 1.760 5.076 1.576 -0.2909 0.8882 0.2339 30542TIP3 H253136 1.666 5.125 1.468 0.4217 0.9769 -0.3630 30543TIP3 OH253137 0.057 0.196 8.516 0.2790 0.2983 -0.5012 30543TIP3 H153138 0.081 0.108 8.486 0.0842 0.3007 -0.6657 30543TIP3 H253139 12.157 0.224 8.455 2.1116 1.6027 -2.0557 30544TIP3 OH253140 4.867 9.847 9.053 0.2482 0.3064 0.3304 30544TIP3 H153141 4.851 9.783 9.122 1.9124 0.2858 0.7287 30544TIP3 H253142 4.827 9.928 9.086 0.6210 0.1794 1.1050 30545TIP3 OH253143 10.664 11.265 9.018 -0.1119 -0.0920 -0.6878 30545TIP3 H153144 10.584 11.226 8.982 -0.1886 -0.0484 -0.5666 30545TIP3 H253145 10.707 11.193 9.064 0.0064 -0.1578 -0.9016 30546TIP3 OH253146 2.863 6.410 1.804 0.3994 -0.7159 0.5696 30546TIP3 H153147 2.828 6.474 1.867 -2.5956 -0.9397 -0.7197 30546TIP3 H253148 2.812 6.331 1.820 2.1690 -1.9632 0.2706 30547TIP3 OH253149 7.760 10.827 10.409 0.1039 -0.1839 -0.3627 30547TIP3 H153150 7.824 10.803 10.476 0.8090 -1.2245 -1.3899 30547TIP3 H253151 7.675 10.819 10.453 0.6191 0.6796 0.8513 30548TIP3 OH253152 4.465 8.523 9.598 -0.1163 0.5402 0.0694 30548TIP3 H153153 4.509 8.443 9.567 0.2475 0.8165 -0.1301 30548TIP3 H253154 4.462 8.580 9.522 -1.2915 0.3383 -0.0641 30549TIP3 OH253155 5.585 8.732 8.913 -0.1139 0.7966 -0.6602 30549TIP3 H153156 5.649 8.722 8.984 0.0990 -0.6498 -1.0244 30549TIP3 H253157 5.500 8.735 8.957 -0.0044 -0.3514 -0.3481 30550TIP3 OH253158 2.563 4.415 8.744 0.9354 -0.3919 0.5571 30550TIP3 H153159 2.590 4.498 8.705 0.2276 -0.4269 -0.0103 30550TIP3 H253160 2.602 4.348 8.687 -0.6227 -0.4461 -0.4968 30551TIP3 OH253161 0.267 7.364 9.272 0.1423 0.2106 0.1492 30551TIP3 H153162 0.173 7.377 9.272 0.1861 0.5477 0.1831 30551TIP3 H253163 0.282 7.287 9.217 -0.3207 -1.1061 1.7923 30552TIP3 OH253164 6.588 0.108 2.754 0.0820 0.3724 0.4767 30552TIP3 H153165 6.495 0.103 2.735 0.5271 -4.4789 -1.9722 30552TIP3 H253166 6.605 0.035 2.813 2.5484 -0.0235 -0.5980 30553TIP3 OH253167 10.761 10.747 9.857 0.0968 0.3906 -0.0553 30553TIP3 H153168 10.827 10.807 9.821 0.4860 0.4291 0.6854 30553TIP3 H253169 10.678 10.791 9.842 0.2761 0.5428 -0.6287 30554TIP3 OH253170 3.626 4.726 3.709 -0.1551 -0.4035 0.9324 30554TIP3 H153171 3.709 4.773 3.715 -1.7872 2.5105 2.9943 30554TIP3 H253172 3.564 4.790 3.674 -2.3006 -1.1818 2.9788 30555TIP3 OH253173 7.540 0.879 9.555 -0.0154 -0.1951 -0.7071 30555TIP3 H153174 7.456 0.921 9.570 -0.8392 -1.1264 -2.4365 30555TIP3 H253175 7.593 0.945 9.510 0.0114 0.2089 -0.0970 30556TIP3 OH253176 4.797 7.414 9.784 0.1144 0.1076 -0.1535 30556TIP3 H153177 4.789 7.382 9.694 -0.1252 2.5883 -1.0966 30556TIP3 H253178 4.720 7.378 9.828 0.5736 -1.6781 -0.7096 30557TIP3 OH253179 2.257 8.338 7.288 0.7611 -0.2294 -0.2572 30557TIP3 H153180 2.175 8.387 7.287 0.4027 -0.8045 -0.1136 30557TIP3 H253181 2.250 8.279 7.212 -0.2335 -2.2612 1.3007 30558TIP3 OH253182 0.430 5.014 0.389 -0.2169 0.0241 -0.2856 30558TIP3 H153183 0.520 5.047 0.385 0.6001 -1.9686 0.1524 30558TIP3 H253184 0.399 5.040 0.476 1.0260 -1.7053 0.7402 30559TIP3 OH253185 7.737 5.896 9.198 0.0313 -0.0680 -0.0217 30559TIP3 H153186 7.716 5.928 9.110 -1.4658 2.6285 1.1976 30559TIP3 H253187 7.819 5.940 9.221 -1.9536 3.1541 1.5981 30560TIP3 OH253188 6.898 6.649 8.990 -0.1089 0.2281 0.0559 30560TIP3 H153189 6.849 6.731 8.980 -0.9092 -0.2437 0.0579 30560TIP3 H253190 6.893 6.630 9.084 -0.1903 0.0195 0.0101 30561TIP3 OH253191 9.283 1.970 1.211 0.6612 -0.0068 -0.1888 30561TIP3 H153192 9.257 1.887 1.170 -1.4860 -0.1821 1.3641 30561TIP3 H253193 9.364 1.950 1.257 0.3584 -1.1641 -0.1294 30562TIP3 OH253194 5.553 7.185 8.198 -0.1797 -0.0673 -0.1932 30562TIP3 H153195 5.631 7.198 8.252 -0.5216 0.2458 0.2335 30562TIP3 H253196 5.494 7.255 8.225 -0.9140 -0.7656 0.0387 30563TIP3 OH253197 3.787 0.424 2.397 0.1570 -0.0880 0.0556 30563TIP3 H153198 3.721 0.367 2.358 -0.1475 -0.1202 0.6086 30563TIP3 H253199 3.839 0.367 2.452 -1.1414 0.4011 1.8823 30564TIP3 OH253200 4.007 11.992 9.093 0.3796 -0.6022 -0.0161 30564TIP3 H153201 4.054 11.934 9.152 1.5785 2.2239 2.0171 30564TIP3 H253202 4.075 12.034 9.040 -0.0585 1.1962 0.7466 30565TIP3 OH253203 3.972 0.812 10.093 -0.2305 0.2206 -0.2015 30565TIP3 H153204 3.963 0.726 10.053 -0.4076 0.4150 -0.5923 30565TIP3 H253205 3.957 0.874 10.021 0.4872 0.5797 -0.0507 30566TIP3 OH253206 6.226 2.029 0.022 0.3598 0.3899 -0.4645 30566TIP3 H153207 6.270 1.952 0.056 -0.3104 0.4714 0.6416 30566TIP3 H253208 6.275 2.103 0.058 0.0353 0.4751 -0.1875 30567TIP3 OH253209 6.621 3.705 9.906 0.0946 0.4040 0.9845 30567TIP3 H153210 6.591 3.688 9.995 -1.2712 -0.5124 0.3734 30567TIP3 H253211 6.605 3.799 9.892 -2.3104 0.0184 0.7886 30568TIP3 OH253212 4.612 0.777 0.240 -0.5056 0.3038 -0.2524 30568TIP3 H153213 4.698 0.743 0.212 -1.0346 -1.3027 -0.0566 30568TIP3 H253214 4.623 0.872 0.241 2.0191 0.1015 2.1379 30569TIP3 OH253215 0.420 0.409 10.119 0.5039 -0.8278 -0.3662 30569TIP3 H153216 0.332 0.376 10.138 -0.1216 0.8392 -0.2608 30569TIP3 H253217 0.463 0.336 10.074 -1.1799 -1.4155 -1.1290 30570TIP3 OH253218 10.453 5.444 1.905 -1.0206 0.0201 -0.5472 30570TIP3 H153219 10.441 5.417 1.814 -1.0407 0.0061 -0.5404 30570TIP3 H253220 10.427 5.536 1.907 -0.8139 0.0784 -0.5998 30571TIP3 OH253221 9.160 3.793 10.251 0.2221 -0.2192 -0.5473 30571TIP3 H153222 9.201 3.848 10.317 -0.1276 -0.8075 0.1749 30571TIP3 H253223 9.151 3.707 10.293 0.2080 -0.6692 -1.4379 30572TIP3 OH253224 9.224 2.063 8.712 0.1880 0.1838 -0.1769 30572TIP3 H153225 9.205 2.037 8.622 -3.3845 -4.1563 1.4025 30572TIP3 H253226 9.197 2.154 8.717 -0.4856 0.2743 -3.2456 30573TIP3 OH253227 2.792 4.160 8.485 -0.7939 0.3729 0.4800 30573TIP3 H153228 2.791 4.255 8.472 1.8169 0.1142 -2.9117 30573TIP3 H253229 2.744 4.125 8.411 1.5682 -0.9611 -0.5414 30574TIP3 OH253230 11.591 3.692 10.809 -0.0185 0.7792 -0.2264 30574TIP3 H153231 11.621 3.618 10.756 -0.3348 -0.0466 0.7240 30574TIP3 H253232 11.532 3.654 10.874 -0.6371 1.9450 -0.0631 30575TIP3 OH253233 7.455 2.964 7.725 0.2080 -0.0267 -0.6204 30575TIP3 H153234 7.525 3.019 7.760 -1.3938 2.2452 -0.7268 30575TIP3 H253235 7.493 2.922 7.648 1.5121 0.9696 -0.5454 30576TIP3 OH253236 5.587 9.569 3.922 -0.4019 0.6711 0.2207 30576TIP3 H153237 5.533 9.494 3.897 -0.5968 0.8851 -0.0082 30576TIP3 H253238 5.667 9.530 3.958 0.4296 0.3026 -1.8313 30577TIP3 OH253239 10.962 8.159 7.056 0.6704 -0.3350 -0.4747 30577TIP3 H153240 10.952 8.149 6.961 2.9886 1.1155 -0.9719 30577TIP3 H253241 11.009 8.242 7.066 -0.1478 -0.0949 2.0172 30578TIP3 OH253242 9.976 4.769 8.161 0.2802 -0.5264 -0.4779 30578TIP3 H153243 9.961 4.678 8.188 -1.5447 -0.1284 0.0032 30578TIP3 H253244 9.950 4.770 8.069 0.0949 -0.4603 -0.4258 30579TIP3 OH253245 12.100 7.290 10.787 0.3108 0.5257 0.1454 30579TIP3 H153246 12.138 7.285 10.875 0.4972 -2.3817 -0.0200 30579TIP3 H253247 12.024 7.348 10.798 1.0209 1.2082 1.9205 30580TIP3 OH253248 8.104 3.718 0.620 0.0027 -0.0716 -0.3987 30580TIP3 H153249 8.081 3.716 0.528 -0.7948 2.9604 -0.3706 30580TIP3 H253250 8.200 3.717 0.621 0.0120 -0.3391 -1.2421 30581TIP3 OH253251 8.439 9.120 8.506 0.1354 -0.0412 -0.2499 30581TIP3 H153252 8.435 9.072 8.589 -0.0111 -0.4762 -0.5029 30581TIP3 H253253 8.356 9.169 8.503 1.5007 2.5387 1.3524 30582TIP3 OH253254 3.389 6.804 3.984 -0.4333 0.4244 0.4658 30582TIP3 H153255 3.399 6.764 3.897 1.9986 1.2225 0.3114 30582TIP3 H253256 3.399 6.898 3.969 0.3199 0.5518 1.6505 30583TIP3 OH253257 7.417 1.805 10.056 -0.0166 -0.2186 -0.5508 30583TIP3 H153258 7.492 1.821 10.115 0.0335 1.3162 -0.9859 30583TIP3 H253259 7.342 1.838 10.105 -0.3835 -1.4119 -0.2729 30584TIP3 OH253260 8.813 10.368 2.149 0.0743 -0.2155 0.2223 30584TIP3 H153261 8.875 10.421 2.199 1.6959 -1.3511 -0.4662 30584TIP3 H253262 8.747 10.430 2.119 2.3419 1.6440 -1.2882 30585TIP3 OH253263 2.043 9.054 10.765 0.2380 0.3593 -0.4904 30585TIP3 H153264 2.066 8.961 10.758 -2.2221 -0.3624 0.1231 30585TIP3 H253265 1.978 9.058 10.835 1.7842 2.8897 0.9634 30586TIP3 OH253266 9.494 6.669 9.176 0.1661 -0.0586 0.4036 30586TIP3 H153267 9.401 6.686 9.162 0.2065 -0.7004 -0.7035 30586TIP3 H253268 9.499 6.574 9.185 0.5741 0.0596 1.6942 30587TIP3 OH253269 3.080 7.931 3.798 -0.1115 -0.3164 0.2286 30587TIP3 H153270 3.159 7.978 3.771 -0.0886 0.4455 1.5152 30587TIP3 H253271 3.114 7.857 3.849 -0.2161 0.1852 1.0440 30588TIP3 OH253272 5.421 11.989 8.870 0.5450 0.2758 -0.3858 30588TIP3 H153273 5.344 11.937 8.892 -1.4671 3.3697 0.7048 30588TIP3 H253274 5.483 11.972 8.941 -0.3929 -0.0258 0.3778 30589TIP3 OH253275 1.667 6.071 9.856 -0.6097 -0.5635 -0.4748 30589TIP3 H153276 1.729 6.014 9.901 -1.8839 -0.9126 0.9204 30589TIP3 H253277 1.614 6.012 9.802 -0.2575 -0.3593 -1.0593 30590TIP3 OH253278 4.662 10.264 9.998 0.1983 -0.0163 -0.6412 30590TIP3 H153279 4.729 10.330 10.013 0.5963 -0.4746 -0.3505 30590TIP3 H253280 4.582 10.313 9.983 0.6928 0.5552 -1.4995 30591TIP3 OH253281 11.506 1.615 9.455 0.3900 0.3129 -0.7732 30591TIP3 H153282 11.564 1.613 9.530 -2.6439 0.6922 1.7928 30591TIP3 H253283 11.484 1.708 9.444 -1.5831 0.0020 0.0016 30592TIP3 OH253284 4.924 10.657 10.432 0.1520 -0.1062 -0.1500 30592TIP3 H153285 4.864 10.619 10.368 0.1635 -1.8921 0.8539 30592TIP3 H253286 5.002 10.603 10.427 -0.5394 -1.5135 2.6614 30593TIP3 OH253287 6.164 8.285 2.810 -0.4063 0.2944 0.1629 30593TIP3 H153288 6.158 8.245 2.897 -0.4906 -1.4379 -0.5971 30593TIP3 H253289 6.258 8.293 2.793 -0.3161 -1.6538 -0.5288 30594TIP3 OH253290 2.022 1.944 9.684 -0.4266 0.0891 -0.9306 30594TIP3 H153291 2.107 1.900 9.688 -0.5422 -0.1005 -0.5568 30594TIP3 H253292 1.976 1.902 9.612 0.0345 0.6215 -1.5461 30595TIP3 OH253293 3.296 2.548 3.867 -0.3370 0.4212 -0.4506 30595TIP3 H153294 3.328 2.612 3.805 1.4638 -1.1149 -1.2174 30595TIP3 H253295 3.201 2.547 3.856 -0.0638 0.0101 -3.4114 30596TIP3 OH253296 1.498 1.589 4.135 -0.1692 0.4458 0.0036 30596TIP3 H153297 1.500 1.556 4.045 1.7672 -1.9030 0.8105 30596TIP3 H253298 1.459 1.518 4.186 1.6051 0.4393 1.4407 30597TIP3 OH253299 9.670 7.999 8.895 0.3173 -0.5168 0.8630 30597TIP3 H153300 9.672 8.084 8.939 -2.0781 -0.0257 0.1614 30597TIP3 H253301 9.653 8.021 8.803 0.6107 -1.7327 0.5096 30598TIP3 OH253302 6.220 11.247 10.588 0.2901 0.5847 0.4318 30598TIP3 H153303 6.195 11.171 10.536 -1.6989 0.3782 1.5981 30598TIP3 H253304 6.280 11.296 10.531 3.0613 -2.6411 0.2497 30599TIP3 OH253305 6.807 3.295 10.964 0.0177 0.0623 -0.0160 30599TIP3 H153306 6.755 3.235 10.911 0.3644 -0.1031 -0.1736 30599TIP3 H253307 6.747 3.325 11.033 -0.5948 0.6970 -0.8058 30600TIP3 OH253308 3.418 0.728 9.995 0.5334 -0.3221 -0.0814 30600TIP3 H153309 3.367 0.652 10.026 -0.9703 -0.2040 -2.0686 30600TIP3 H253310 3.367 0.763 9.922 2.3629 1.2379 -0.6984 30601TIP3 OH253311 1.609 6.803 2.055 -0.2192 -0.2600 0.0892 30601TIP3 H153312 1.577 6.724 2.012 -0.7993 -0.1926 0.3867 30601TIP3 H253313 1.559 6.874 2.016 2.3445 0.3861 -2.3562 30602TIP3 OH253314 11.929 6.795 8.626 0.3261 0.3333 0.6525 30602TIP3 H153315 11.947 6.886 8.652 0.3043 0.6046 -0.2660 30602TIP3 H253316 11.891 6.756 8.705 2.2561 0.5279 1.7443 30603TIP3 OH253317 4.913 3.497 2.303 -0.0965 0.6492 -0.0889 30603TIP3 H153318 4.888 3.584 2.335 -2.8600 -0.0864 0.0567 30603TIP3 H253319 4.834 3.464 2.259 1.4106 -1.1346 -1.6324 30604TIP3 OH253320 9.030 1.678 1.337 -0.3044 0.1311 0.3421 30604TIP3 H153321 9.013 1.753 1.279 -1.6400 -1.6492 -1.6920 30604TIP3 H253322 8.954 1.675 1.395 0.5816 1.3351 1.6371 30605TIP3 OH253323 11.545 8.779 0.912 -0.1583 0.1575 -0.1238 30605TIP3 H153324 11.506 8.835 0.845 -0.1550 0.7918 0.3974 30605TIP3 H253325 11.546 8.833 0.991 -2.9079 -1.5467 1.2104 30606TIP3 OH253326 11.470 6.592 8.858 0.6537 0.5534 0.0374 30606TIP3 H153327 11.496 6.546 8.938 0.6793 0.3963 -0.0603 30606TIP3 H253328 11.377 6.613 8.872 0.2437 -0.7642 -0.4830 30607TIP3 OH253329 6.073 0.106 9.572 0.0430 0.0237 0.5153 30607TIP3 H153330 6.120 0.163 9.510 -1.1652 0.4857 0.0021 30607TIP3 H253331 6.073 0.020 9.531 1.9642 -0.4342 1.3369 30608TIP3 OH253332 9.350 11.042 9.595 -0.2096 -0.1443 -0.2438 30608TIP3 H153333 9.351 11.137 9.612 -0.0080 0.2352 -2.1009 30608TIP3 H253334 9.336 11.036 9.501 0.1045 -1.9749 -0.1942 30609TIP3 OH253335 6.518 2.968 9.178 0.1827 0.8312 -0.7357 30609TIP3 H153336 6.540 3.053 9.140 0.1523 0.5780 -1.3332 30609TIP3 H253337 6.559 2.905 9.120 1.6782 0.4652 0.6650 30610TIP3 OH253338 9.019 2.138 9.461 0.2899 -0.5145 0.5661 30610TIP3 H153339 9.023 2.143 9.366 0.7004 0.6757 0.6282 30610TIP3 H253340 9.085 2.072 9.485 -1.6787 -2.8686 -0.0797 30611TIP3 OH253341 4.257 4.731 4.174 0.1167 0.1445 -0.2214 30611TIP3 H153342 4.303 4.800 4.126 -1.0737 -0.6054 -2.6575 30611TIP3 H253343 4.164 4.749 4.157 -0.2664 -1.1533 0.4160 30612TIP3 OH253344 6.974 8.757 0.667 -0.1979 0.2035 0.5770 30612TIP3 H153345 6.986 8.834 0.612 -0.7693 0.4195 0.7457 30612TIP3 H253346 7.029 8.774 0.744 0.4870 -0.0336 0.1538 30613TIP3 OH253347 3.083 5.250 1.848 -0.2623 0.4205 0.3664 30613TIP3 H153348 3.085 5.158 1.874 0.2107 0.0739 -0.8248 30613TIP3 H253349 2.994 5.279 1.867 -0.0200 0.1303 2.0719 30614TIP3 OH253350 3.507 9.869 1.904 -0.0116 0.0168 -0.5219 30614TIP3 H153351 3.472 9.781 1.914 2.5365 -1.1012 -0.5450 30614TIP3 H253352 3.457 9.923 1.965 -1.3252 -1.5265 -0.1733 30615TIP3 OH253353 8.091 9.820 9.913 -0.2856 -0.4780 0.1402 30615TIP3 H153354 8.182 9.848 9.903 -0.5783 0.5185 0.0581 30615TIP3 H253355 8.059 9.872 9.987 -0.9361 -0.4080 -0.1831 30616TIP3 OH253356 6.591 2.210 4.158 -0.5312 -0.3723 0.4162 30616TIP3 H153357 6.675 2.199 4.203 -0.2063 -0.4819 -0.1935 30616TIP3 H253358 6.536 2.259 4.219 -0.5874 -1.7340 1.5184 30617TIP3 OH253359 3.586 5.985 1.314 -0.1457 -0.5640 -0.3476 30617TIP3 H153360 3.649 6.012 1.247 0.2000 0.6734 0.4408 30617TIP3 H253361 3.507 5.962 1.265 0.1517 0.1755 -1.1915 30618TIP3 OH253362 11.454 1.582 8.838 0.4917 -0.1473 0.0750 30618TIP3 H153363 11.428 1.500 8.796 -0.0252 0.2629 -0.4214 30618TIP3 H253364 11.406 1.583 8.921 -0.3102 0.1278 -0.3828 30619TIP3 OH253365 6.837 7.099 2.126 0.0456 -0.2227 0.2163 30619TIP3 H153366 6.891 7.157 2.073 -0.4498 0.5659 0.5686 30619TIP3 H253367 6.838 7.016 2.079 -1.0843 0.6898 -1.4922 30620TIP3 OH253368 0.809 4.751 9.547 -1.1990 -0.2378 1.0409 30620TIP3 H153369 0.881 4.688 9.546 1.2522 2.3621 -0.0196 30620TIP3 H253370 0.819 4.800 9.466 -2.7138 1.7878 1.9819 30621TIP3 OH253371 0.758 6.510 7.364 -0.0641 -0.3010 -0.1022 30621TIP3 H153372 0.690 6.453 7.328 -1.1660 0.8585 0.0822 30621TIP3 H253373 0.799 6.550 7.287 -0.5572 0.0832 -0.1667 30622TIP3 OH253374 10.671 5.493 2.717 -0.6032 -0.0985 -0.4945 30622TIP3 H153375 10.760 5.459 2.725 -0.1932 1.2730 1.6848 30622TIP3 H253376 10.671 5.539 2.633 0.6119 -0.4952 -0.7404 30623TIP3 OH253377 2.126 6.658 8.343 0.0031 -0.5401 -0.5587 30623TIP3 H153378 2.112 6.612 8.425 1.3030 -0.0456 -0.0339 30623TIP3 H253379 2.040 6.658 8.300 -0.9773 0.1231 1.2887 30624TIP3 OH253380 0.103 9.525 8.434 -0.0333 0.5040 -0.5805 30624TIP3 H153381 0.014 9.508 8.403 0.4259 0.4446 -1.9388 30624TIP3 H253382 0.152 9.550 8.355 0.8068 1.9999 0.3699 30625TIP3 OH253383 8.618 4.665 1.148 0.2890 0.5290 -0.1469 30625TIP3 H153384 8.630 4.757 1.126 2.8477 0.6740 1.4097 30625TIP3 H253385 8.707 4.630 1.153 -0.5126 -1.4840 1.4734 30626TIP3 OH253386 3.243 2.410 2.393 0.0058 -0.1184 -0.1151 30626TIP3 H153387 3.206 2.485 2.347 -0.6486 -0.1856 0.2760 30626TIP3 H253388 3.233 2.337 2.332 -0.1059 -0.0473 -0.1818 30627TIP3 OH253389 0.873 6.077 10.151 -0.1412 0.0922 -0.3176 30627TIP3 H153390 0.811 6.116 10.090 1.3575 -0.3274 -2.1830 30627TIP3 H253391 0.913 6.005 10.103 1.6750 0.2469 0.8563 30628TIP3 OH253392 5.711 0.814 7.881 -0.2139 0.1450 -0.0555 30628TIP3 H153393 5.727 0.818 7.787 -0.2799 3.3780 -0.0322 30628TIP3 H253394 5.618 0.834 7.890 -0.3428 -0.7355 0.7088 30629TIP3 OH253395 9.486 9.578 0.051 -0.2586 0.3388 -0.2919 30629TIP3 H153396 9.403 9.602 0.009 -0.8623 0.7753 1.1043 30629TIP3 H253397 9.535 9.660 0.058 0.3891 0.0492 -1.2902 30630TIP3 OH253398 1.672 3.611 9.187 -0.3199 0.2428 -0.1728 30630TIP3 H153399 1.578 3.605 9.203 -0.4588 -0.4295 -1.1502 30630TIP3 H253400 1.700 3.688 9.237 -1.1456 -0.2764 1.1589 30631TIP3 OH253401 11.463 6.879 0.984 0.6050 -0.0646 0.4440 30631TIP3 H153402 11.452 6.863 1.078 0.1281 1.2537 0.6333 30631TIP3 H253403 11.510 6.963 0.980 0.2117 0.1189 -0.5039 30632TIP3 OH253404 5.182 10.970 8.374 0.4308 0.8690 -0.0192 30632TIP3 H153405 5.176 10.903 8.442 0.7350 0.1233 -0.7124 30632TIP3 H253406 5.166 10.923 8.292 -0.4511 1.8536 -0.4334 30633TIP3 OH253407 6.755 4.159 8.601 -0.4132 -0.0776 -0.1616 30633TIP3 H153408 6.698 4.210 8.543 0.2603 0.5810 -0.2611 30633TIP3 H253409 6.815 4.224 8.638 -0.0719 -0.6810 0.3576 30634TIP3 OH253410 6.196 10.229 0.323 0.8007 -0.5378 0.6410 30634TIP3 H153411 6.160 10.238 0.411 0.2889 -0.8902 0.4717 30634TIP3 H253412 6.279 10.276 0.326 0.2098 0.5318 0.9742 30635TIP3 OH253413 1.250 10.031 0.159 -0.2650 0.6716 -0.0376 30635TIP3 H153414 1.211 9.994 0.080 0.6961 -0.5638 0.0460 30635TIP3 H253415 1.256 10.125 0.141 0.0211 0.3988 -1.4539 30636TIP3 OH253416 11.495 3.184 1.048 -0.2685 -0.2712 -0.4686 30636TIP3 H153417 11.407 3.209 1.074 -0.9464 -2.4805 -0.3928 30636TIP3 H253418 11.482 3.113 0.985 1.4523 0.6872 -2.0211 30637TIP3 OH253419 8.492 9.446 1.007 0.0570 0.1497 0.2806 30637TIP3 H153420 8.477 9.390 0.931 -2.1627 -0.0738 0.8180 30637TIP3 H253421 8.581 9.427 1.034 -0.1921 -2.1336 -0.3566 30638TIP3 OH253422 1.239 1.760 0.234 -0.0462 0.0588 0.5717 30638TIP3 H153423 1.280 1.843 0.255 0.5461 0.3699 -1.5909 30638TIP3 H253424 1.302 1.694 0.262 0.0536 0.3814 1.1108 30639TIP3 OH253425 11.996 5.480 0.922 -0.2670 0.0543 0.6156 30639TIP3 H153426 12.011 5.555 0.865 -0.5359 -0.0303 0.4307 30639TIP3 H253427 12.045 5.500 1.001 -0.4997 0.5157 0.6439 30640TIP3 OH253428 11.138 4.442 2.411 -0.0006 0.2061 0.7108 30640TIP3 H153429 11.171 4.443 2.321 -0.6566 0.5274 0.4709 30640TIP3 H253430 11.072 4.373 2.412 0.2738 -0.0554 1.0462 30641TIP3 OH253431 9.419 5.391 10.399 0.6129 -0.7635 0.8800 30641TIP3 H153432 9.511 5.370 10.413 1.0921 0.2349 -0.5712 30641TIP3 H253433 9.381 5.310 10.363 0.9675 -1.0962 1.2438 30642TIP3 OH253434 5.620 11.236 0.514 -0.0111 0.1136 -0.4360 30642TIP3 H153435 5.631 11.151 0.472 -1.4536 -0.9622 1.1924 30642TIP3 H253436 5.671 11.296 0.461 4.0167 -2.3133 0.2427 30643TIP3 OH253437 0.226 8.042 7.169 -0.3236 -0.3239 0.0238 30643TIP3 H153438 0.182 7.984 7.107 0.8334 0.5482 -1.6807 30643TIP3 H253439 0.164 8.113 7.183 0.4224 0.8898 -2.3475 30644TIP3 OH253440 9.466 8.108 8.410 -0.2371 -0.3280 -0.3488 30644TIP3 H153441 9.550 8.069 8.389 -0.1891 -1.1008 1.1114 30644TIP3 H253442 9.443 8.160 8.333 1.4232 -0.3344 -0.8852 30645TIP3 OH253443 2.735 4.139 10.537 -0.0813 0.8713 0.3439 30645TIP3 H153444 2.711 4.197 10.465 0.1642 -0.0451 -0.4889 30645TIP3 H253445 2.830 4.144 10.542 -0.0445 0.4006 0.1489 30646TIP3 OH253446 1.610 6.632 7.125 -0.2963 -0.3999 0.5096 30646TIP3 H153447 1.696 6.668 7.104 -0.0799 -0.7028 0.8502 30646TIP3 H253448 1.550 6.674 7.064 -0.1912 1.1556 1.4454 30647TIP3 OH253449 2.728 11.629 9.001 0.3856 0.1446 0.1031 30647TIP3 H153450 2.664 11.670 8.942 0.8605 -2.3748 -2.3826 30647TIP3 H253451 2.675 11.581 9.065 -0.1413 2.0836 1.1900 30648TIP3 OH253452 10.232 1.777 9.532 0.0135 -0.0140 -0.2019 30648TIP3 H153453 10.149 1.736 9.507 -0.0572 -1.1742 1.7790 30648TIP3 H253454 10.222 1.869 9.507 -1.1954 -0.4752 -1.5248 30649TIP3 OH253455 10.696 2.546 1.884 -0.3002 -0.5029 0.2643 30649TIP3 H153456 10.681 2.514 1.973 -2.3021 -0.5461 -0.0392 30649TIP3 H253457 10.749 2.478 1.843 -0.8510 -1.3512 0.9077 30650TIP3 OH253458 10.830 8.608 11.061 -0.5803 0.2134 0.5315 30650TIP3 H153459 10.761 8.623 10.996 0.7977 0.2650 -0.9979 30650TIP3 H253460 10.880 8.690 11.063 0.6454 -0.4943 0.0702 30651TIP3 OH253461 0.844 6.919 10.832 -0.2772 -0.4406 0.9523 30651TIP3 H153462 0.754 6.899 10.808 -0.0404 -0.4146 -0.0180 30651TIP3 H253463 0.847 7.014 10.840 -0.1755 -0.3859 0.2831 30652TIP3 OH253464 11.073 10.882 0.369 -0.5260 -0.9264 0.0414 30652TIP3 H153465 11.084 10.976 0.382 -2.0896 -0.8592 1.1616 30652TIP3 H253466 10.992 10.875 0.318 -0.8157 -1.6952 0.6004 30653TIP3 OH253467 10.578 0.522 10.226 0.4807 -0.3671 0.0472 30653TIP3 H153468 10.539 0.448 10.180 0.3286 -0.5939 0.5393 30653TIP3 H253469 10.584 0.494 10.317 -1.2552 0.8828 0.5972 30654TIP3 OH253470 0.030 1.864 2.483 0.4808 0.0789 0.1654 30654TIP3 H153471 12.139 1.871 2.408 1.7903 0.7788 -0.8337 30654TIP3 H253472 0.059 1.772 2.481 -0.1706 -0.1406 0.3707 30655TIP3 OH253473 7.042 6.635 8.273 -0.4861 0.0084 0.3486 30655TIP3 H153474 7.082 6.645 8.187 -0.9339 0.3587 0.1722 30655TIP3 H253475 7.115 6.641 8.335 -0.0594 -1.0245 -0.0334 30656TIP3 OH253476 6.276 2.471 9.418 0.5532 0.7550 0.0974 30656TIP3 H153477 6.263 2.381 9.448 -0.0002 0.3017 -1.4145 30656TIP3 H253478 6.344 2.505 9.476 -0.8081 0.1404 2.1836 30657TIP3 OH253479 5.236 1.064 3.583 0.4542 0.0415 -0.2395 30657TIP3 H153480 5.327 1.046 3.558 -0.1006 0.4609 -2.8244 30657TIP3 H253481 5.235 1.055 3.679 2.5430 -2.9727 -0.3588 30658TIP3 OH253482 1.747 10.996 1.643 -0.1382 0.2559 -0.0935 30658TIP3 H153483 1.671 10.980 1.588 0.5713 -3.2038 -0.2851 30658TIP3 H253484 1.745 10.927 1.709 2.9809 -0.2735 -0.3648 30659TIP3 OH253485 8.744 9.832 10.789 0.3250 -0.2783 -0.5032 30659TIP3 H153486 8.800 9.797 10.719 0.6540 -1.0513 0.1333 30659TIP3 H253487 8.666 9.776 10.788 -0.7906 1.2204 -1.8432 30660TIP3 OH253488 3.195 1.493 10.968 -0.6881 0.2048 0.2405 30660TIP3 H153489 3.170 1.401 10.954 -2.2952 0.4390 1.3209 30660TIP3 H253490 3.275 1.489 11.020 0.3922 -0.5692 -1.3928 30661TIP3 OH253491 5.702 11.116 1.652 -0.1071 0.1995 0.2128 30661TIP3 H153492 5.778 11.117 1.709 1.3930 -0.2782 -1.6624 30661TIP3 H253493 5.680 11.024 1.642 0.4866 0.1654 -0.9830 30662TIP3 OH253494 3.452 2.172 0.839 -0.2904 -0.0384 -0.0044 30662TIP3 H153495 3.448 2.136 0.751 -0.7842 0.0031 -0.0016 30662TIP3 H253496 3.389 2.244 0.838 1.6353 1.7399 -0.4168 30663TIP3 OH253497 7.333 9.885 0.517 0.6259 0.3834 -0.2737 30663TIP3 H153498 7.269 9.871 0.447 2.0639 -2.4495 -1.1623 30663TIP3 H253499 7.279 9.909 0.593 -1.3082 -0.0104 -1.4480 30664TIP3 OH253500 6.265 11.220 9.528 0.1789 0.8558 -0.2116 30664TIP3 H153501 6.340 11.278 9.516 1.0134 -0.1821 -0.0973 30664TIP3 H253502 6.258 11.209 9.623 -0.4421 1.3342 -0.1876 30665TIP3 OH253503 0.565 1.921 3.002 -0.2843 -0.4907 -0.4603 30665TIP3 H153504 0.581 1.867 3.079 -0.0459 0.1585 -0.0404 30665TIP3 H253505 0.484 1.887 2.964 -1.0813 -0.0423 0.7766 30666TIP3 OH253506 8.575 9.614 8.994 -0.0203 -0.6341 0.4036 30666TIP3 H153507 8.553 9.568 8.913 0.7243 0.4038 -0.4194 30666TIP3 H253508 8.663 9.583 9.015 0.4423 0.2942 -0.0969 30667TIP3 OH253509 7.460 2.724 0.830 0.2808 -0.1365 -0.1408 30667TIP3 H153510 7.467 2.707 0.924 1.3855 -1.6049 -0.4503 30667TIP3 H253511 7.480 2.640 0.789 0.3003 0.5963 -1.7016 30668TIP3 OH253512 3.855 3.140 8.409 0.1291 0.9316 0.5339 30668TIP3 H153513 3.861 3.145 8.314 -0.6439 1.5404 0.5067 30668TIP3 H253514 3.775 3.090 8.426 0.6994 0.1141 0.8661 30669TIP3 OH253515 8.025 12.113 10.729 -0.0493 0.3852 -0.5580 30669TIP3 H153516 8.076 12.141 10.806 -1.9230 -3.6520 2.5440 30669TIP3 H253517 7.940 12.157 10.740 -0.0001 0.5571 -0.8734 30670TIP3 OH253518 6.224 8.117 0.591 0.4565 0.3615 0.6888 30670TIP3 H153519 6.266 8.104 0.506 0.4492 -0.7103 0.8337 30670TIP3 H253520 6.174 8.198 0.580 0.2322 0.0948 -0.4202 30671TIP3 OH253521 1.713 2.844 0.888 -0.0809 -0.1471 -1.2044 30671TIP3 H153522 1.662 2.891 0.954 2.1323 1.2439 -0.3866 30671TIP3 H253523 1.666 2.761 0.876 -0.7136 -0.3704 1.9344 30672TIP3 OH253524 6.244 1.880 3.500 -0.4211 -0.1976 -0.3784 30672TIP3 H153525 6.173 1.878 3.436 -1.7140 -0.9400 1.0030 30672TIP3 H253526 6.297 1.955 3.475 -2.5534 1.3284 -0.5991 30673TIP3 OH253527 4.593 10.398 8.799 -0.5038 0.1597 -0.3445 30673TIP3 H153528 4.550 10.483 8.792 2.1637 1.7702 1.2892 30673TIP3 H253529 4.641 10.401 8.881 -0.3359 -3.0005 -0.1905 30674TIP3 OH253530 10.530 8.979 1.992 -0.2764 -0.0383 -0.0078 30674TIP3 H153531 10.480 8.936 2.062 -0.8646 0.8539 0.1398 30674TIP3 H253532 10.580 9.047 2.038 0.6874 -0.5994 -0.2263 30675TIP3 OH253533 0.124 9.815 2.929 0.0866 -0.0408 -0.0034 30675TIP3 H153534 0.179 9.884 2.893 0.3598 -0.6269 -0.7508 30675TIP3 H253535 0.185 9.744 2.951 -0.3947 -0.9338 -1.3975 30676TIP3 OH253536 3.837 6.270 10.284 -0.2969 0.1948 -0.2321 30676TIP3 H153537 3.862 6.315 10.364 -0.8102 1.6968 -0.8816 30676TIP3 H253538 3.791 6.191 10.313 0.7047 0.0205 0.9326 30677TIP3 OH253539 0.900 2.302 7.128 0.5803 -0.0520 -0.1306 30677TIP3 H153540 0.906 2.299 7.224 0.0085 3.5005 0.1598 30677TIP3 H253541 0.822 2.355 7.111 -1.1582 -3.0828 -2.7256 30678TIP3 OH253542 2.526 5.906 2.273 0.3455 -0.4305 -0.3459 30678TIP3 H153543 2.514 5.975 2.338 0.7916 0.1082 -0.8279 30678TIP3 H253544 2.540 5.827 2.325 -0.2641 -0.1838 0.2111 30679TIP3 OH253545 6.187 2.595 3.944 0.3521 -0.9397 -0.0413 30679TIP3 H153546 6.157 2.546 3.868 0.6012 0.6649 -1.2424 30679TIP3 H253547 6.168 2.539 4.019 -1.0128 -2.0687 -1.1819 30680TIP3 OH253548 0.799 2.789 1.894 -0.0074 -0.5116 0.2278 30680TIP3 H153549 0.888 2.818 1.915 -0.0397 0.0866 -0.4340 30680TIP3 H253550 0.812 2.721 1.828 -0.0002 -1.0661 0.7946 30681TIP3 OH253551 6.335 10.970 8.689 -0.5082 -0.4272 0.9596 30681TIP3 H153552 6.387 10.971 8.770 -0.4799 0.1935 0.9410 30681TIP3 H253553 6.400 10.967 8.619 -0.3495 2.1932 0.8670 30682TIP3 OH253554 12.082 5.762 7.505 -0.3099 0.0980 -0.5703 30682TIP3 H153555 12.114 5.849 7.482 0.6483 -0.0142 0.2381 30682TIP3 H253556 12.098 5.709 7.428 2.4275 -0.1777 0.0756 30683TIP3 OH253557 4.849 11.520 2.620 -0.1028 -0.5760 -0.0783 30683TIP3 H153558 4.873 11.594 2.563 -1.9371 0.2039 0.1034 30683TIP3 H253559 4.774 11.480 2.576 0.0228 -1.5024 0.5343 30684TIP3 OH253560 9.018 2.418 1.817 -0.1940 0.5910 -0.1649 30684TIP3 H153561 9.070 2.393 1.741 0.8814 2.1072 0.0195 30684TIP3 H253562 9.072 2.396 1.892 -0.7938 0.0854 0.1253 30685TIP3 OH253563 3.182 4.014 8.845 -0.2807 0.2241 -0.4228 30685TIP3 H153564 3.134 4.067 8.781 0.4856 -0.0710 -1.2732 30685TIP3 H253565 3.145 3.926 8.836 0.8807 -0.1766 -1.6224 30686TIP3 OH253566 0.572 7.883 1.409 0.8513 -0.0150 0.2422 30686TIP3 H153567 0.546 7.851 1.495 -1.7527 -1.4800 -0.9917 30686TIP3 H253568 0.537 7.972 1.404 1.8894 0.4575 1.0187 30687TIP3 OH253569 7.061 10.769 10.076 -0.2633 -0.5191 -0.4170 30687TIP3 H153570 7.039 10.702 10.012 -1.9464 0.3534 -0.8130 30687TIP3 H253571 7.136 10.814 10.038 0.4325 -1.6996 -0.4836 30688TIP3 OH253572 5.689 9.624 1.277 -0.2288 0.5306 -0.6767 30688TIP3 H153573 5.739 9.621 1.359 -2.2615 0.1627 0.6171 30688TIP3 H253574 5.665 9.716 1.267 -1.2437 0.3559 -0.0142 30689TIP3 OH253575 5.465 5.624 2.150 -0.4017 0.2172 0.2927 30689TIP3 H153576 5.397 5.691 2.154 -1.0032 -0.2163 -1.5863 30689TIP3 H253577 5.432 5.554 2.207 0.4487 1.5977 2.6485 30690TIP3 OH253578 1.756 11.668 2.028 -0.5016 -0.7343 -0.0828 30690TIP3 H153579 1.740 11.762 2.021 1.9686 -0.0781 1.6260 30690TIP3 H253580 1.794 11.645 1.944 -0.2324 0.0256 -0.1836 30691TIP3 OH253581 5.120 0.882 0.167 0.2813 -0.3794 -0.0102 30691TIP3 H153582 5.122 0.889 0.072 -0.8691 -1.0441 -0.1014 30691TIP3 H253583 5.053 0.817 0.185 -0.7577 0.9659 1.3134 30692TIP3 OH253584 9.876 3.289 9.260 0.3055 -0.1818 1.0012 30692TIP3 H153585 9.838 3.242 9.334 2.5239 -1.0856 1.6483 30692TIP3 H253586 9.967 3.305 9.286 0.0122 3.3883 0.2569 30693TIP3 OH253587 6.768 11.218 9.678 0.0463 0.3163 -0.0339 30693TIP3 H153588 6.810 11.222 9.764 0.0748 -3.0828 0.2432 30693TIP3 H253589 6.825 11.160 9.626 -1.1156 0.5105 -1.6175 30694TIP3 OH253590 6.288 2.230 10.807 0.1175 0.4967 0.4933 30694TIP3 H153591 6.263 2.139 10.825 0.9881 0.3788 1.1821 30694TIP3 H253592 6.278 2.274 10.891 -1.4917 1.3502 -0.1039 30695TIP3 OH253593 6.014 6.189 1.999 -0.1759 0.2744 -0.4448 30695TIP3 H153594 6.085 6.188 2.063 0.0510 -2.8857 -0.6064 30695TIP3 H253595 6.053 6.153 1.919 -2.0420 -2.2874 -0.3179 30696TIP3 OH253596 6.795 11.096 8.879 0.3037 0.0056 0.6216 30696TIP3 H153597 6.710 11.057 8.900 0.0079 0.9361 1.1924 30696TIP3 H253598 6.792 11.107 8.784 0.1715 -0.8237 0.5179 30697TIP3 OH253599 0.257 12.133 7.113 0.1652 -0.1036 -0.5201 30697TIP3 H153600 0.171 0.007 7.105 1.5297 3.4257 1.0566 30697TIP3 H253601 0.287 12.123 7.023 -0.7806 1.2833 -1.0321 30698TIP3 OH253602 4.486 2.121 2.448 0.1694 0.2723 0.7404 30698TIP3 H153603 4.438 2.072 2.381 -1.2467 0.1302 1.7976 30698TIP3 H253604 4.431 2.198 2.465 1.4372 1.2695 0.4231 30699TIP3 OH253605 11.479 7.964 10.834 0.4021 0.0622 -0.3552 30699TIP3 H153606 11.499 8.036 10.894 -1.3833 -0.9873 1.6389 30699TIP3 H253607 11.478 8.004 10.748 1.4752 1.9846 0.4478 30700TIP3 OH253608 5.254 2.660 3.003 0.0999 0.1912 0.2700 30700TIP3 H153609 5.187 2.670 2.936 0.1372 0.2243 0.2378 30700TIP3 H253610 5.247 2.569 3.031 1.2740 -0.3349 -1.0319 30701TIP3 OH253611 4.564 0.489 0.075 0.0516 0.1196 -0.5093 30701TIP3 H153612 4.586 0.567 0.023 -2.3647 1.5846 0.4587 30701TIP3 H253613 4.645 0.438 0.079 1.5998 2.3400 -1.6092 30702TIP3 OH253614 11.244 11.898 1.522 0.1290 -0.5572 0.6259 30702TIP3 H153615 11.198 11.883 1.604 0.0041 1.0589 0.8823 30702TIP3 H253616 11.333 11.924 1.549 0.5518 -1.5026 0.1958 30703TIP3 OH253617 2.907 11.582 9.362 0.2728 -0.1875 -0.3417 30703TIP3 H153618 2.819 11.620 9.370 0.7536 1.5095 -2.2942 30703TIP3 H253619 2.965 11.648 9.401 0.9051 -0.0514 -1.4734 30704TIP3 OH253620 2.128 10.270 2.210 0.6629 -0.5235 0.0627 30704TIP3 H153621 2.116 10.307 2.122 3.0906 1.2197 0.3760 30704TIP3 H253622 2.132 10.176 2.196 -0.0515 -0.3512 -1.5509 30705TIP3 OH253623 8.198 0.056 0.261 0.4919 0.4073 -0.6901 30705TIP3 H153624 8.191 0.134 0.206 1.4445 1.0470 0.0793 30705TIP3 H253625 8.257 12.166 0.213 0.4802 0.5116 -0.8335 30706TIP3 OH253626 5.894 4.328 8.855 0.3549 0.4822 0.3355 30706TIP3 H153627 5.972 4.344 8.801 1.3822 1.1808 1.9482 30706TIP3 H253628 5.853 4.414 8.865 -0.2743 0.2248 0.0378 30707TIP3 OH253629 9.188 4.749 1.390 -0.1246 0.7230 0.4074 30707TIP3 H153630 9.230 4.663 1.387 1.4405 1.4484 -3.2236 30707TIP3 H253631 9.099 4.731 1.422 -0.1052 -2.4046 -0.9899 30708TIP3 OH253632 2.752 0.838 8.856 -0.0876 0.3850 0.1031 30708TIP3 H153633 2.660 0.861 8.866 0.1854 1.1197 1.0997 30708TIP3 H253634 2.779 0.812 8.944 1.2054 2.2935 0.3221 30709TIP3 OH253635 5.492 3.968 10.068 0.1795 -0.8302 0.2655 30709TIP3 H153636 5.557 4.027 10.106 -0.4594 -1.1746 1.9686 30709TIP3 H253637 5.493 3.989 9.974 0.0913 1.7500 0.7707 30710TIP3 OH253638 2.183 11.449 8.963 -0.0763 0.0968 -0.0289 30710TIP3 H153639 2.143 11.503 9.032 -0.0723 -1.3967 1.2079 30710TIP3 H253640 2.164 11.359 8.990 1.0622 -0.5579 -1.3156 30711TIP3 OH253641 8.874 4.985 2.261 0.4931 -0.1669 0.1540 30711TIP3 H153642 8.820 5.052 2.219 0.8385 0.4957 0.7503 30711TIP3 H253643 8.863 4.907 2.205 -1.7729 -0.3466 0.7257 30712TIP3 OH253644 2.113 3.539 8.171 0.0590 0.2609 -0.3890 30712TIP3 H153645 2.114 3.444 8.159 0.3389 0.1667 0.3600 30712TIP3 H253646 2.195 3.569 8.133 -0.7672 0.4065 -2.1446 30713TIP3 OH253647 4.328 1.387 1.601 -0.1288 0.3785 -0.2675 30713TIP3 H153648 4.264 1.327 1.564 -0.4168 0.6402 -0.2044 30713TIP3 H253649 4.293 1.409 1.687 0.4567 -0.1006 0.0972 30714TIP3 OH253650 2.356 9.308 6.857 -0.0894 0.5170 -0.0705 30714TIP3 H153651 2.261 9.304 6.861 -0.1058 -0.5166 -0.9042 30714TIP3 H253652 2.376 9.313 6.764 0.6526 2.3059 0.1500 30715TIP3 OH253653 11.558 6.006 7.790 -0.1118 0.0125 -0.6149 30715TIP3 H153654 11.525 5.970 7.707 0.4381 -0.2676 -0.7120 30715TIP3 H253655 11.616 6.077 7.764 0.5127 -0.4485 -0.4896 30716TIP3 OH253656 7.901 7.855 2.289 -0.0429 0.2780 0.2383 30716TIP3 H153657 7.953 7.776 2.302 0.5889 0.6904 0.2054 30716TIP3 H253658 7.844 7.859 2.366 0.6924 0.3843 0.7795 30717TIP3 OH253659 0.394 2.332 0.068 -0.0809 0.1137 -0.4705 30717TIP3 H153660 0.476 2.306 0.110 0.8466 0.6956 -1.8355 30717TIP3 H253661 0.327 2.312 0.133 1.1135 -0.5365 0.6283 30718TIP3 OH253662 11.361 6.374 8.450 -0.9285 0.0771 -0.9438 30718TIP3 H153663 11.374 6.280 8.468 -1.9259 -0.4115 -2.5846 30718TIP3 H253664 11.446 6.414 8.470 -0.7601 -1.0082 0.6979 30719TIP3 OH253665 4.036 11.311 1.627 0.3003 0.2170 0.4891 30719TIP3 H153666 3.980 11.389 1.623 0.2278 0.1171 -1.2353 30719TIP3 H253667 4.116 11.342 1.669 0.1888 1.1826 0.0368 30720TIP3 OH253668 2.296 0.375 9.638 -0.2129 -0.0385 -0.3090 30720TIP3 H153669 2.322 0.382 9.730 -1.8736 1.9076 0.0941 30720TIP3 H253670 2.369 0.414 9.590 0.0223 0.3193 0.3201 30721TIP3 OH253671 9.285 8.023 2.674 -0.7637 0.3455 0.1421 30721TIP3 H153672 9.226 7.949 2.688 0.8040 -1.1028 -0.5570 30721TIP3 H253673 9.276 8.045 2.581 1.6129 -1.6230 -0.6505 30722TIP3 OH253674 8.496 10.430 9.757 -0.3276 -0.2066 0.5587 30722TIP3 H153675 8.515 10.469 9.842 0.3745 0.8719 -0.0643 30722TIP3 H253676 8.580 10.392 9.729 -1.1261 -2.9063 1.4507 30723TIP3 OH253677 12.012 5.207 0.286 0.1815 0.4507 0.1669 30723TIP3 H153678 12.014 5.191 0.192 -0.2337 1.2523 0.0079 30723TIP3 H253679 11.920 5.199 0.310 -0.1405 2.7630 -0.0015 30724TIP3 OH253680 0.652 6.402 1.149 -0.0970 0.4579 0.4085 30724TIP3 H153681 0.671 6.322 1.101 -2.3336 0.0020 0.1640 30724TIP3 H253682 0.595 6.452 1.091 0.0313 1.5236 1.1685 30725TIP3 OH253683 3.340 8.372 8.133 0.3589 0.0985 -0.5920 30725TIP3 H153684 3.323 8.425 8.211 -0.2545 0.0691 -0.7015 30725TIP3 H253685 3.253 8.347 8.101 0.5740 0.6277 -1.6386 30726TIP3 OH253686 7.268 5.126 0.634 -0.6028 -0.5913 -0.0668 30726TIP3 H153687 7.280 5.042 0.679 -0.2213 -1.1144 -1.1062 30726TIP3 H253688 7.179 5.153 0.657 0.8820 1.3900 4.5737 30727TIP3 OH253689 6.951 0.017 2.053 0.3213 -0.0370 0.3516 30727TIP3 H153690 7.025 0.073 2.031 0.1674 -0.4579 -1.3416 30727TIP3 H253691 6.898 0.015 1.974 0.2335 -2.4245 0.4011 30728TIP3 OH253692 8.867 8.787 9.857 -0.2594 0.1269 0.3165 30728TIP3 H153693 8.954 8.749 9.867 -0.4404 -0.6366 -0.8567 30728TIP3 H253694 8.834 8.795 9.947 0.5204 -0.7233 0.6974 30729TIP3 OH253695 10.514 4.811 0.094 0.3930 0.0176 -0.3527 30729TIP3 H153696 10.570 4.854 0.030 -2.1441 0.5426 -2.3622 30729TIP3 H253697 10.467 4.744 0.045 0.5234 -1.6910 1.6661 30730TIP3 OH253698 12.047 4.728 8.438 -0.1219 0.2231 -0.2272 30730TIP3 H153699 12.076 4.684 8.518 -1.9178 0.8303 0.8113 30730TIP3 H253700 12.042 4.658 8.373 -1.5402 -0.8848 1.0127 30731TIP3 OH253701 3.467 4.382 2.159 -0.5193 0.0875 0.2370 30731TIP3 H153702 3.466 4.397 2.254 1.5965 0.9412 0.1687 30731TIP3 H253703 3.409 4.307 2.147 0.7301 -1.3583 2.4502 30732TIP3 OH253704 11.820 3.629 8.708 -0.3114 0.6358 -0.1143 30732TIP3 H153705 11.913 3.635 8.727 -0.0857 0.6938 -1.1527 30732TIP3 H253706 11.779 3.688 8.772 0.3904 0.8538 0.1483 30733TIP3 OH253707 9.460 3.337 9.813 0.1078 0.2919 0.2926 30733TIP3 H153708 9.427 3.409 9.867 -1.1245 -0.6091 0.7896 30733TIP3 H253709 9.446 3.259 9.867 0.9939 -0.3729 -0.4193 30734TIP3 OH253710 4.478 9.012 10.680 0.3561 0.1517 -0.1490 30734TIP3 H153711 4.505 9.101 10.702 -1.2634 0.2046 1.8661 30734TIP3 H253712 4.407 9.024 10.616 0.7561 0.2557 -0.5786 30735TIP3 OH253713 7.327 0.311 8.858 0.1980 0.0841 -0.0802 30735TIP3 H153714 7.369 0.227 8.844 0.5059 0.0200 1.1212 30735TIP3 H253715 7.342 0.359 8.777 2.3647 -0.0307 0.1930 30736TIP3 OH253716 7.945 4.718 2.159 -0.5273 0.6500 0.0686 30736TIP3 H153717 7.934 4.624 2.167 0.7405 0.4274 -0.5597 30736TIP3 H253718 7.902 4.754 2.237 0.6715 -0.5738 1.3548 30737TIP3 OH253719 11.430 4.590 2.027 0.0130 -0.6536 -0.5609 30737TIP3 H153720 11.511 4.599 2.077 -0.4185 -2.5441 0.5936 30737TIP3 H253721 11.459 4.569 1.938 0.8026 -0.3573 -0.3825 30738TIP3 OH253722 1.440 7.102 0.176 0.2130 -0.1455 0.2837 30738TIP3 H153723 1.461 7.176 0.233 0.5623 -1.4073 1.9082 30738TIP3 H253724 1.500 7.033 0.205 0.3362 -0.8724 -1.6128 30739TIP3 OH253725 12.084 7.067 8.528 0.0351 0.0338 0.4444 30739TIP3 H153726 0.004 7.093 8.500 0.7267 0.0892 2.4654 30739TIP3 H253727 12.051 7.142 8.576 -0.2235 -0.7681 1.5573 30740TIP3 OH253728 3.689 1.810 7.442 0.0568 0.2268 0.4951 30740TIP3 H153729 3.618 1.775 7.496 0.2858 0.8380 1.2109 30740TIP3 H253730 3.733 1.873 7.499 1.9971 -1.0772 0.5228 30741TIP3 OH253731 1.389 2.289 9.645 0.3081 0.4401 -0.1429 30741TIP3 H153732 1.421 2.279 9.735 -0.6033 0.4894 0.2022 30741TIP3 H253733 1.468 2.299 9.592 0.8325 1.4171 0.7808 30742TIP3 OH253734 9.583 4.563 9.979 0.9371 -0.4249 -0.4901 30742TIP3 H153735 9.625 4.524 10.055 1.0414 1.5964 0.5461 30742TIP3 H253736 9.655 4.577 9.916 1.6226 1.5758 0.6590 30743TIP3 OH253737 1.812 1.646 1.051 0.1995 0.5301 -0.0163 30743TIP3 H153738 1.777 1.731 1.023 0.7617 0.9316 0.4485 30743TIP3 H253739 1.737 1.587 1.051 -0.0310 0.7938 -1.2282 30744TIP3 OH253740 4.469 10.823 2.450 0.5239 0.0686 -0.2008 30744TIP3 H153741 4.540 10.820 2.515 0.6660 0.9164 -0.3042 30744TIP3 H253742 4.490 10.753 2.389 0.6914 -0.3802 0.3574 30745TIP3 OH253743 3.079 10.673 8.327 0.2669 -0.2954 -0.4118 30745TIP3 H153744 3.010 10.653 8.263 -0.7026 -1.9561 1.0615 30745TIP3 H253745 3.038 10.659 8.412 2.0758 -0.0777 0.5478 30746TIP3 OH253746 5.256 3.446 1.803 -0.0434 -0.5947 0.1516 30746TIP3 H153747 5.191 3.489 1.747 1.7049 1.5994 -0.3006 30746TIP3 H253748 5.205 3.380 1.851 -2.3405 0.1296 -1.1191 30747TIP3 OH253749 2.817 6.709 3.197 -0.2873 -0.3000 0.2699 30747TIP3 H153750 2.775 6.769 3.257 -2.6764 -2.3824 0.8308 30747TIP3 H253751 2.876 6.657 3.252 1.9044 1.4621 -0.2401 30748TIP3 OH253752 7.427 10.382 7.611 0.0417 0.0656 0.0771 30748TIP3 H153753 7.380 10.358 7.531 -0.1899 0.0317 0.2222 30748TIP3 H253754 7.404 10.473 7.626 0.5191 0.2346 -0.1923 30749TIP3 OH253755 7.866 1.555 1.411 -0.4464 -0.1315 -0.1290 30749TIP3 H153756 7.885 1.463 1.430 0.4597 0.1667 0.4731 30749TIP3 H253757 7.777 1.568 1.445 -1.1852 -1.1544 -1.5849 30750TIP3 OH253758 8.556 11.377 7.916 0.1766 -0.4379 -0.0669 30750TIP3 H153759 8.580 11.284 7.911 2.0927 0.0908 -2.0273 30750TIP3 H253760 8.617 11.413 7.981 -0.0861 -0.4004 0.1607 30751TIP3 OH253761 4.370 7.981 10.472 -0.2224 0.2343 0.1482 30751TIP3 H153762 4.389 8.054 10.532 -0.6021 0.7422 -0.3303 30751TIP3 H253763 4.417 7.907 10.508 0.6573 0.8619 0.3336 30752TIP3 OH253764 9.003 3.332 11.002 0.2984 -0.1692 -0.0275 30752TIP3 H153765 8.914 3.327 10.968 0.9864 0.5967 -2.1347 30752TIP3 H253766 9.008 3.263 0.000 -2.3500 0.9293 1.4775 30753TIP3 OH253767 4.217 11.836 8.667 0.2820 -0.1610 0.3328 30753TIP3 H153768 4.266 11.876 8.739 -1.0136 0.0065 1.1514 30753TIP3 H253769 4.130 11.820 8.703 -1.2430 2.2453 -1.8784 30754TIP3 OH253770 5.818 3.739 1.607 -0.2655 0.7849 0.2992 30754TIP3 H153771 5.807 3.762 1.515 0.4010 -1.2289 -0.3346 30754TIP3 H253772 5.728 3.724 1.639 -0.4054 -0.6934 -0.6752 30755TIP3 OH253773 0.265 0.047 8.280 -0.0945 -0.0834 0.1479 30755TIP3 H153774 0.339 0.084 8.328 0.2978 -0.4570 -0.1548 30755TIP3 H253775 0.236 0.116 8.220 0.9977 -0.4409 -0.8265 30756TIP3 OH253776 11.414 0.222 10.156 0.0265 -0.5531 0.1521 30756TIP3 H153777 11.442 0.225 10.248 -0.5181 -0.7228 0.3287 30756TIP3 H253778 11.453 0.300 10.117 1.2352 -1.0833 0.2399 30757TIP3 OH253779 11.548 1.732 3.459 0.2789 0.1526 0.2760 30757TIP3 H153780 11.576 1.684 3.381 -0.5336 -0.4913 0.3721 30757TIP3 H253781 11.480 1.678 3.498 0.1885 0.8069 1.0568 30758TIP3 OH253782 6.727 4.535 1.003 -0.4674 0.2842 0.3612 30758TIP3 H153783 6.706 4.628 1.001 0.1207 0.4092 -0.3626 30758TIP3 H253784 6.760 4.520 1.091 0.3654 0.9811 0.1868 30759TIP3 OH253785 7.367 9.976 3.482 0.0338 -0.0389 -0.2804 30759TIP3 H153786 7.277 10.005 3.500 -0.1908 -1.6915 1.7151 30759TIP3 H253787 7.421 10.053 3.498 -0.9510 0.6918 -0.3987 30760TIP3 OH253788 4.250 5.455 5.067 0.2252 0.0514 -0.3948 30760TIP3 H153789 4.178 5.481 5.124 0.7577 -0.0164 0.3232 30760TIP3 H253790 4.321 5.432 5.127 0.2450 -1.7119 -1.0323 30761TIP3 OH253791 0.524 4.500 1.311 0.0541 0.1065 -1.0065 30761TIP3 H153792 0.614 4.521 1.288 -0.2264 1.0414 -1.3075 30761TIP3 H253793 0.525 4.406 1.331 0.9307 -0.0682 -1.7920 30762TIP3 OH253794 5.595 6.860 2.182 -0.1663 -0.4018 -0.0648 30762TIP3 H153795 5.644 6.817 2.113 1.2112 -1.2550 1.3813 30762TIP3 H253796 5.582 6.793 2.249 0.6964 0.9657 1.5802 30763TIP3 OH253797 9.970 3.947 2.576 -0.3447 -0.2208 0.3060 30763TIP3 H153798 9.944 3.856 2.562 -1.2021 0.0656 -0.0544 30763TIP3 H253799 9.888 3.991 2.600 -0.8939 1.3360 -3.6593 30764TIP3 OH253800 10.492 4.654 2.493 0.1378 0.1881 -0.0291 30764TIP3 H153801 10.576 4.624 2.527 -0.0346 0.7479 0.9473 30764TIP3 H253802 10.508 4.675 2.401 0.6237 -1.3934 -0.3287 30765TIP3 OH253803 7.242 6.661 8.454 0.2356 -0.4729 0.5023 30765TIP3 H153804 7.322 6.607 8.460 0.8625 0.2613 -0.8064 30765TIP3 H253805 7.269 6.747 8.486 -0.6790 -0.7991 2.2804 30766TIP3 OH253806 11.405 0.829 8.357 -0.3156 0.5948 0.5691 30766TIP3 H153807 11.440 0.918 8.366 2.3198 -0.2546 -0.3442 30766TIP3 H253808 11.415 0.809 8.264 -2.1187 -0.2359 0.5018 30767TIP3 OH253809 0.879 11.000 1.733 -0.9634 0.2625 -0.0636 30767TIP3 H153810 0.909 11.051 1.808 -3.4132 -0.5635 1.5812 30767TIP3 H253811 0.895 11.057 1.658 2.7491 0.6359 0.7847 30768TIP3 OH253812 8.930 4.322 1.714 -0.7143 0.3708 -0.7956 30768TIP3 H153813 8.849 4.316 1.663 -0.6607 -0.3316 -0.8127 30768TIP3 H253814 8.902 4.356 1.799 -1.1424 -0.5007 -0.5761 30769TIP3 OH253815 4.577 11.640 9.147 0.1005 -0.4050 -0.3554 30769TIP3 H153816 4.660 11.592 9.141 -0.5763 -1.9821 1.8138 30769TIP3 H253817 4.601 11.723 9.190 0.6684 -0.5035 -0.4684 30770TIP3 OH253818 4.236 2.247 0.428 0.0421 -0.1612 -0.2632 30770TIP3 H153819 4.175 2.197 0.374 0.3005 0.3558 -1.0553 30770TIP3 H253820 4.293 2.291 0.365 -0.6038 1.6773 0.3604 30771TIP3 OH253821 8.123 5.430 8.727 0.1847 0.0755 0.2771 30771TIP3 H153822 8.100 5.385 8.808 -0.9652 -0.0377 -0.0945 30771TIP3 H253823 8.097 5.369 8.658 1.4947 0.0098 -0.1870 30772TIP3 OH253824 1.366 7.699 3.634 0.3651 0.7814 -0.5674 30772TIP3 H153825 1.333 7.659 3.553 -0.5363 1.4588 -0.5532 30772TIP3 H253826 1.461 7.691 3.628 0.2649 -0.2446 -1.1329 30773TIP3 OH253827 7.180 2.851 2.326 0.4599 0.0024 -0.6596 30773TIP3 H153828 7.193 2.939 2.293 -1.0303 0.4459 -0.1681 30773TIP3 H253829 7.267 2.819 2.348 1.0891 1.0478 -1.5755 30774TIP3 OH253830 7.540 1.183 9.326 0.3269 0.3209 -0.8301 30774TIP3 H153831 7.594 1.133 9.387 0.2755 0.6735 -0.4847 30774TIP3 H253832 7.590 1.263 9.310 -1.0319 1.7026 1.2619 30775TIP3 OH253833 8.823 10.559 10.075 -0.2730 -0.0507 0.1040 30775TIP3 H153834 8.850 10.610 10.151 1.6390 -1.6758 0.5881 30775TIP3 H253835 8.879 10.591 10.004 0.1019 -0.6446 0.1304 30776TIP3 OH253836 7.298 7.411 10.007 0.0139 -0.0412 -0.1111 30776TIP3 H153837 7.274 7.408 10.099 -0.1378 0.7361 -0.1189 30776TIP3 H253838 7.390 7.437 10.006 0.4207 -1.4079 -0.1402 30777TIP3 OH253839 5.438 8.826 9.813 0.0277 -0.0831 0.0227 30777TIP3 H153840 5.508 8.871 9.861 0.3533 0.1939 -0.6943 30777TIP3 H253841 5.421 8.883 9.738 -1.0455 -0.0956 0.2415 30778TIP3 OH253842 9.382 7.031 0.135 -0.4261 0.4979 -0.2820 30778TIP3 H153843 9.370 7.126 0.131 -2.5545 0.3047 0.2865 30778TIP3 H253844 9.476 7.019 0.153 -0.2044 2.4857 0.0706 30779TIP3 OH253845 11.046 7.589 8.260 0.9437 -0.3282 0.1644 30779TIP3 H153846 11.057 7.591 8.355 -0.1066 -0.0361 0.2923 30779TIP3 H253847 11.032 7.681 8.236 -0.4818 -0.5760 -0.0360 30780TIP3 OH253848 10.382 5.091 7.408 0.4406 0.0776 0.7028 30780TIP3 H153849 10.406 5.176 7.372 -0.4630 -0.4141 -1.2175 30780TIP3 H253850 10.424 5.028 7.350 -2.0079 -0.7599 -0.2939 30781TIP3 OH253851 8.889 10.349 0.389 -0.4342 0.4094 -0.5813 30781TIP3 H153852 8.887 10.303 0.305 -0.9637 -0.8534 0.0993 30781TIP3 H253853 8.858 10.285 0.452 1.6910 0.7437 0.8810 30782TIP3 OH253854 5.674 3.700 10.577 0.7080 0.0133 0.4730 30782TIP3 H153855 5.589 3.740 10.595 0.6620 -0.2522 0.8508 30782TIP3 H253856 5.691 3.723 10.485 -0.2225 -0.7490 0.0852 30783TIP3 OH253857 3.899 3.225 2.654 0.2341 -0.2590 0.3482 30783TIP3 H153858 3.848 3.161 2.604 0.5190 0.0479 -0.3536 30783TIP3 H253859 3.940 3.174 2.723 -1.4406 -0.4325 1.2770 30784TIP3 OH253860 4.963 3.029 1.944 0.3459 0.5190 -0.8718 30784TIP3 H153861 4.994 2.949 1.985 1.4936 1.0004 -0.7618 30784TIP3 H253862 4.868 3.016 1.933 0.3467 -0.3964 0.1253 30785TIP3 OH253863 0.460 1.523 9.836 0.1476 -0.1705 -0.1682 30785TIP3 H153864 0.535 1.527 9.777 -0.3082 1.3761 -0.6852 30785TIP3 H253865 0.384 1.511 9.779 -0.0805 -1.2502 0.3170 30786TIP3 OH253866 7.816 5.801 1.993 -0.1037 -0.1103 0.5727 30786TIP3 H153867 7.839 5.894 1.994 -2.0849 0.4199 0.0707 30786TIP3 H253868 7.750 5.791 2.061 1.6172 -1.6435 2.1447 30787TIP3 OH253869 4.655 11.103 2.270 -0.1460 0.0667 -0.1803 30787TIP3 H153870 4.630 11.091 2.362 -1.9251 -0.3187 -0.6686 30787TIP3 H253871 4.696 11.021 2.245 -2.2324 -0.9682 -0.4589 30788TIP3 OH253872 8.032 7.632 1.593 0.5565 0.0754 0.2855 30788TIP3 H153873 8.080 7.713 1.576 2.4200 -1.4249 -2.4612 30788TIP3 H253874 8.090 7.580 1.648 -0.9611 0.7827 2.7083 30789TIP3 OH253875 2.470 2.191 8.801 0.0203 -0.1849 0.5349 30789TIP3 H153876 2.478 2.114 8.746 0.2520 -0.4434 0.9266 30789TIP3 H253877 2.382 2.224 8.784 -0.0377 -0.4712 0.2857 30790TIP3 OH253878 1.957 2.204 2.568 -0.5254 0.0780 0.1193 30790TIP3 H153879 1.997 2.257 2.637 -2.3909 0.2902 1.0947 30790TIP3 H253880 1.903 2.266 2.519 -0.0635 -0.2919 -0.8859 30791TIP3 OH253881 3.750 2.242 1.540 -0.1067 0.2954 0.5093 30791TIP3 H153882 3.795 2.214 1.460 0.0093 1.4202 0.1631 30791TIP3 H253883 3.819 2.246 1.606 0.0092 0.4640 0.3788 30792TIP3 OH253884 4.337 5.863 6.486 -0.0775 0.0234 -0.3937 30792TIP3 H153885 4.402 5.927 6.458 2.1605 -2.5414 -1.4892 30792TIP3 H253886 4.302 5.828 6.404 -0.2645 -1.0686 0.1324 30793TIP3 OH253887 4.731 8.957 9.578 0.4267 -0.1847 0.3868 30793TIP3 H153888 4.792 8.999 9.639 1.0218 -1.6752 0.8755 30793TIP3 H253889 4.756 8.865 9.580 -1.3001 -0.6893 -0.0764 30794TIP3 OH253890 0.553 4.904 8.591 -0.3927 0.2972 0.6231 30794TIP3 H153891 0.522 4.991 8.617 2.7805 1.4939 0.8165 30794TIP3 H253892 0.605 4.874 8.665 2.9762 0.6667 -1.3925 30795TIP3 OH253893 4.662 2.468 3.722 0.5884 -0.0588 -0.0815 30795TIP3 H153894 4.694 2.557 3.738 -2.1656 0.7789 1.4353 30795TIP3 H253895 4.583 2.461 3.776 1.3654 -3.8967 0.8118 30796TIP3 OH253896 11.935 1.546 1.918 -0.2563 -0.0937 -0.0705 30796TIP3 H153897 11.982 1.624 1.889 -0.4693 0.4861 1.1200 30796TIP3 H253898 11.899 1.509 1.837 -0.6092 1.3366 -0.5992 30797TIP3 OH253899 0.814 4.153 10.352 0.2125 0.0702 -0.6269 30797TIP3 H153900 0.801 4.072 10.401 2.5449 -1.5656 -2.4488 30797TIP3 H253901 0.908 4.171 10.362 0.0663 1.5777 -1.6930 30798TIP3 OH253902 2.421 10.336 2.652 0.2717 -0.1989 -0.5932 30798TIP3 H153903 2.371 10.351 2.571 -0.2103 -0.2656 -0.3159 30798TIP3 H253904 2.446 10.244 2.648 -1.1079 -0.6401 0.0521 30799TIP3 OH253905 12.115 8.428 1.684 0.0120 -0.2243 -0.3278 30799TIP3 H153906 12.033 8.478 1.692 1.1393 1.8501 -0.9770 30799TIP3 H253907 12.111 8.365 1.755 -1.5965 0.6849 0.4506 30800TIP3 OH253908 8.281 1.424 1.902 0.0562 0.2046 -1.0630 30800TIP3 H153909 8.301 1.516 1.888 3.7785 -0.5291 -1.7927 30800TIP3 H253910 8.240 1.395 1.820 -0.1530 0.9744 -1.2315 30801TIP3 OH253911 9.322 9.036 10.074 0.3327 -0.3161 0.3883 30801TIP3 H153912 9.392 9.070 10.018 0.6432 -1.4984 0.0334 30801TIP3 H253913 9.249 9.096 10.060 0.8234 0.1329 -0.3112 30802TIP3 OH253914 2.779 1.991 9.669 -0.4605 0.1940 -0.7636 30802TIP3 H153915 2.684 1.995 9.656 -0.5578 -0.0476 -0.1670 30802TIP3 H253916 2.797 1.900 9.691 -0.6951 0.9348 3.2800 30803TIP3 OH253917 5.415 3.132 0.699 0.2593 0.3378 -0.2212 30803TIP3 H153918 5.470 3.204 0.730 2.4342 -1.2528 -0.1456 30803TIP3 H253919 5.395 3.082 0.778 3.4301 -2.1239 -0.7543 30804TIP3 OH253920 10.869 8.172 2.975 -0.1117 -0.2607 0.0323 30804TIP3 H153921 10.959 8.153 2.950 0.0351 1.7336 -1.2234 30804TIP3 H253922 10.876 8.220 3.057 -0.1687 -1.3969 0.7243 30805TIP3 OH253923 10.403 0.772 8.002 -0.1368 -0.4710 -0.0624 30805TIP3 H153924 10.357 0.775 7.917 -2.5169 -0.8896 1.1063 30805TIP3 H253925 10.466 0.701 7.992 -0.6690 -0.8020 -1.3601 30806TIP3 OH253926 2.476 11.593 11.000 0.0194 0.7150 0.2357 30806TIP3 H153927 2.392 11.575 11.043 -0.6493 0.2269 -1.2001 30806TIP3 H253928 2.501 11.679 11.032 -1.5018 1.2730 0.0161 30807TIP3 OH253929 10.762 4.156 9.382 -0.1428 0.4477 -0.4822 30807TIP3 H153930 10.763 4.073 9.334 1.4645 0.1826 -0.0392 30807TIP3 H253931 10.816 4.140 9.459 -0.0134 1.8373 -0.2596 30808TIP3 OH253932 10.438 11.562 3.147 0.2055 -0.4314 0.0771 30808TIP3 H153933 10.524 11.540 3.112 1.0729 1.5185 0.8143 30808TIP3 H253934 10.387 11.482 3.139 0.9527 -0.7001 -3.6338 30809TIP3 OH253935 8.473 5.940 9.237 0.2549 0.3910 -0.0385 30809TIP3 H153936 8.477 6.030 9.206 -3.3885 0.5422 -0.4672 30809TIP3 H253937 8.500 5.888 9.161 -0.6225 1.0392 -0.8094 30810TIP3 OH253938 3.625 2.948 7.381 0.3489 0.1296 0.3169 30810TIP3 H153939 3.613 3.000 7.461 -1.1030 0.1144 0.1164 30810TIP3 H253940 3.721 2.940 7.373 0.5349 -0.3305 2.3567 30811TIP3 OH253941 3.531 3.254 1.140 -0.5130 0.1884 -0.0540 30811TIP3 H153942 3.490 3.173 1.171 1.1172 -0.5234 0.3670 30811TIP3 H253943 3.526 3.249 1.045 0.1534 -0.7461 -0.0523 30812TIP3 OH253944 11.139 9.069 2.269 -0.5436 0.1456 0.1722 30812TIP3 H153945 11.210 9.038 2.212 -0.1454 2.4416 -0.6661 30812TIP3 H253946 11.062 9.021 2.238 -0.1172 0.5195 -1.6012 30813TIP3 OH253947 2.646 3.893 0.477 -0.5889 0.1052 -0.0921 30813TIP3 H153948 2.685 3.977 0.501 -0.7283 0.0409 0.3818 30813TIP3 H253949 2.720 3.837 0.456 -0.5450 0.7132 -1.6901 30814TIP3 OH253950 2.259 4.664 10.537 0.3242 -0.3531 0.9243 30814TIP3 H153951 2.168 4.667 10.567 0.5004 1.0974 1.3751 30814TIP3 H253952 2.310 4.690 10.613 0.9879 0.5672 0.1870 30815TIP3 OH253953 6.050 5.383 8.441 -0.2127 0.1488 -0.2506 30815TIP3 H153954 5.996 5.434 8.500 0.4715 -1.0737 1.5080 30815TIP3 H253955 6.131 5.368 8.489 -0.2200 -2.1951 -0.8358 30816TIP3 OH253956 6.413 2.287 2.513 -0.1787 0.1572 0.2454 30816TIP3 H153957 6.450 2.201 2.492 1.2659 0.8986 -0.4704 30816TIP3 H253958 6.369 2.314 2.432 1.0025 0.8537 -0.2019 30817TIP3 OH253959 0.972 10.889 10.709 0.7151 0.0107 0.3881 30817TIP3 H153960 0.980 10.941 10.629 2.1926 -0.4519 0.2230 30817TIP3 H253961 0.920 10.813 10.683 1.8872 -0.5526 -0.3521 30818TIP3 OH253962 11.198 3.274 8.698 0.2670 -0.0425 0.5843 30818TIP3 H153963 11.228 3.271 8.607 0.5715 -1.8290 0.7044 30818TIP3 H253964 11.222 3.188 8.734 0.1755 0.6382 2.3625 30819TIP3 OH253965 11.044 9.020 8.243 0.3606 0.1598 0.1032 30819TIP3 H153966 11.122 9.072 8.225 -0.8545 2.8834 1.9694 30819TIP3 H253967 11.052 8.995 8.335 -0.9006 0.4058 0.3005 30820TIP3 OH253968 8.818 3.792 1.533 -0.3901 0.4317 0.2769 30820TIP3 H153969 8.725 3.783 1.555 -0.2111 -0.6496 0.6328 30820TIP3 H253970 8.854 3.704 1.543 0.8916 1.0120 1.1090 30821TIP3 OH253971 0.226 4.398 9.497 0.4642 -0.6397 0.1043 30821TIP3 H153972 0.174 4.321 9.518 -0.0155 -0.8191 -1.5487 30821TIP3 H253973 0.316 4.367 9.493 0.3358 -0.9997 -0.0015 30822TIP3 OH253974 7.887 6.065 2.009 0.2178 -0.4730 -0.1581 30822TIP3 H153975 7.870 6.151 1.970 0.2944 -0.4228 -0.0817 30822TIP3 H253976 7.864 6.075 2.101 -2.4488 -1.3006 -0.6472 30823TIP3 OH253977 6.488 9.321 9.207 -0.2849 0.3794 -0.1450 30823TIP3 H153978 6.477 9.342 9.300 0.1901 -1.4007 0.3548 30823TIP3 H253979 6.522 9.402 9.168 1.2731 0.6275 1.6037 30824TIP3 OH253980 10.823 2.202 10.836 0.0854 -0.7158 -0.0264 30824TIP3 H153981 10.833 2.228 10.928 -0.8722 -0.9114 0.1441 30824TIP3 H253982 10.731 2.219 10.816 0.9406 2.5057 -1.9691 30825TIP3 OH253983 6.751 0.821 10.241 0.1880 -1.0972 1.0457 30825TIP3 H153984 6.708 0.895 10.282 0.5943 -0.3484 0.1462 30825TIP3 H253985 6.704 0.808 10.159 0.5951 -1.3606 0.8504 30826TIP3 OH253986 5.486 11.692 1.957 -0.5400 -0.0894 0.1487 30826TIP3 H153987 5.394 11.714 1.974 -0.6190 0.0726 -0.4776 30826TIP3 H253988 5.487 11.596 1.954 -0.9075 -0.0625 -1.0244 30827TIP3 OH253989 11.939 6.136 8.321 0.3655 -0.0187 -0.4911 30827TIP3 H153990 11.859 6.158 8.369 0.9584 -1.4029 1.2394 30827TIP3 H253991 12.006 6.128 8.388 1.4561 -1.1213 -1.6538 30828TIP3 OH253992 7.082 5.018 10.912 0.6194 0.1205 -0.0875 30828TIP3 H153993 7.002 5.014 10.965 -0.8001 1.0503 -2.0145 30828TIP3 H253994 7.145 5.064 10.968 -0.7826 1.0207 0.8411 30829TIP3 OH253995 0.548 0.622 1.904 0.7364 -0.1467 -0.3322 30829TIP3 H153996 0.473 0.678 1.923 1.5534 0.9545 -0.2466 30829TIP3 H253997 0.550 0.615 1.808 0.8405 0.2689 -0.3602 30830TIP3 OH253998 0.896 2.262 0.087 -0.4668 0.7155 -0.2723 30830TIP3 H153999 0.966 2.269 0.152 1.2862 1.2112 -2.1029 30830TIP3 H254000 0.872 2.353 0.067 0.0720 0.6370 -1.3581 30831TIP3 OH254001 11.217 2.153 8.964 -0.5612 -0.0170 0.0387 30831TIP3 H154002 11.136 2.144 8.913 0.0417 -0.9694 -0.7763 30831TIP3 H254003 11.285 2.168 8.899 0.1044 -0.4993 0.6083 30832TIP3 OH254004 8.100 9.895 3.035 -1.3135 0.0810 0.0547 30832TIP3 H154005 8.149 9.897 2.953 -2.0496 0.8647 -0.3745 30832TIP3 H254006 8.126 9.813 3.077 -0.7172 -0.1837 -0.8233 30833TIP3 OH254007 3.770 7.760 2.300 -0.6432 0.8545 -0.0956 30833TIP3 H154008 3.812 7.711 2.370 -0.0147 2.0882 0.4316 30833TIP3 H254009 3.723 7.694 2.249 0.2137 -0.2822 0.5331 30834TIP3 OH254010 0.854 12.002 10.024 0.4540 0.5425 0.4768 30834TIP3 H154011 0.816 12.081 10.063 -0.2654 0.3450 0.1874 30834TIP3 H254012 0.945 12.003 10.052 0.3884 1.3482 0.6810 30835TIP3 OH254013 5.439 2.332 2.175 0.4068 0.6297 -0.3656 30835TIP3 H154014 5.354 2.328 2.131 0.6674 2.9517 -1.2006 30835TIP3 H254015 5.500 2.294 2.112 -0.0800 -2.2118 0.7177 30836TIP3 OH254016 3.266 4.444 9.313 0.1090 -0.2843 -0.4231 30836TIP3 H154017 3.312 4.362 9.332 3.0285 0.8339 -2.0122 30836TIP3 H254018 3.326 4.513 9.343 -1.1708 1.3080 -1.3299 30837TIP3 OH254019 6.905 8.410 0.263 0.3682 0.2785 0.1102 30837TIP3 H154020 6.904 8.459 0.345 -0.9172 -1.2712 1.0741 30837TIP3 H254021 6.886 8.320 0.289 2.6203 -0.7856 -1.5810 30838TIP3 OH254022 11.771 3.395 0.131 0.1057 -0.0822 -0.9754 30838TIP3 H154023 11.817 3.321 0.171 0.7243 -0.6501 -2.6807 30838TIP3 H254024 11.687 3.359 0.102 0.9546 -0.5137 -3.0454 30839TIP3 OH254025 6.447 2.447 1.373 0.2381 -0.2534 0.3198 30839TIP3 H154026 6.470 2.494 1.454 -1.3542 1.2688 -0.0516 30839TIP3 H254027 6.500 2.489 1.305 0.4968 -0.5396 0.3455 30840TIP3 OH254028 11.665 5.558 0.956 0.0742 -0.0563 -0.3819 30840TIP3 H154029 11.616 5.592 0.881 -2.6324 -1.3584 0.6858 30840TIP3 H254030 11.688 5.469 0.931 -0.5268 -0.3721 0.1638 30841TIP3 OH254031 1.949 11.738 7.226 0.1095 0.1226 -0.5809 30841TIP3 H154032 1.979 11.701 7.143 0.2648 0.7263 -0.7997 30841TIP3 H254033 1.866 11.694 7.244 0.9925 -1.4154 -0.0727 30842TIP3 OH254034 10.119 0.630 10.963 0.2556 -0.7956 -0.1678 30842TIP3 H154035 10.192 0.675 10.921 0.9723 -1.6900 0.0957 30842TIP3 H254036 10.091 0.690 11.032 -0.1654 0.1534 -1.1307 30843TIP3 OH254037 6.731 3.472 1.007 -0.3067 -0.2736 0.0012 30843TIP3 H154038 6.715 3.431 0.922 -2.1301 -0.8194 0.5808 30843TIP3 H254039 6.767 3.402 1.062 -1.7947 -0.6879 0.4833 30844TIP3 OH254040 8.869 8.286 8.932 0.9167 -0.4286 -0.0074 30844TIP3 H154041 8.878 8.344 8.855 1.2687 1.0532 1.1060 30844TIP3 H254042 8.958 8.277 8.965 0.5016 1.1332 1.7241 30845TIP3 OH254043 6.918 4.718 2.121 0.9949 0.1919 -0.3020 30845TIP3 H154044 6.899 4.707 2.214 -0.2795 0.6159 -0.4829 30845TIP3 H254045 7.011 4.738 2.118 1.7345 -2.6080 0.6353 30846TIP3 OH254046 8.795 7.642 7.817 -0.1223 0.1661 -0.0579 30846TIP3 H154047 8.703 7.616 7.807 -0.0214 -0.9995 1.6622 30846TIP3 H254048 8.791 7.731 7.850 -0.7397 -0.5920 2.0508 30847TIP3 OH254049 9.478 1.507 11.066 -0.2551 -0.5493 0.6925 30847TIP3 H154050 9.496 1.469 0.084 -0.6674 1.4081 1.7065 30847TIP3 H254051 9.385 1.489 11.051 -0.2547 -0.6418 0.7991 30848TIP3 OH254052 5.740 1.017 0.940 0.5513 0.4553 0.1697 30848TIP3 H154053 5.665 0.987 0.990 1.2382 -0.8469 0.4571 30848TIP3 H254054 5.707 1.090 0.888 -0.9885 -0.3088 0.0425 30849TIP3 OH254055 4.658 7.732 10.939 -0.0253 0.4171 -0.1395 30849TIP3 H154056 4.697 7.645 10.928 -0.3269 0.4674 -1.9224 30849TIP3 H254057 4.726 7.784 10.982 1.0327 -0.0904 -1.1566 30850TIP3 OH254058 10.198 8.336 8.645 0.0434 0.4881 -0.3956 30850TIP3 H154059 10.119 8.297 8.682 0.0487 0.8298 -0.0182 30850TIP3 H254060 10.193 8.429 8.669 1.8337 0.0835 1.9102 30851TIP3 OH254061 4.023 6.498 8.977 -0.3938 -0.0920 -0.7495 30851TIP3 H154062 4.018 6.592 8.992 -1.6204 -0.0991 -1.0522 30851TIP3 H254063 4.051 6.489 8.886 0.1550 -0.0308 -0.5913 30852TIP3 OH254064 7.375 0.254 0.345 -0.2672 0.7874 0.1741 30852TIP3 H154065 7.433 0.216 0.410 -1.1616 -1.1197 -0.0844 30852TIP3 H254066 7.319 0.314 0.395 0.7474 1.3264 0.6964 30853TIP3 OH254067 4.467 0.383 3.945 -0.4977 0.4854 0.2084 30853TIP3 H154068 4.385 0.338 3.929 -0.0206 -0.7450 1.0927 30853TIP3 H254069 4.500 0.346 4.027 2.4062 -1.2906 -1.5835 30854TIP3 OH254070 1.160 3.283 8.533 -0.1842 0.1334 -0.4493 30854TIP3 H154071 1.241 3.294 8.583 -1.5218 1.2344 1.5942 30854TIP3 H254072 1.157 3.361 8.476 -0.2688 0.5960 0.1779 30855TIP3 OH254073 1.235 4.119 2.813 0.4591 0.0314 0.3383 30855TIP3 H154074 1.282 4.201 2.794 -2.1631 1.4926 -0.2882 30855TIP3 H254075 1.235 4.114 2.909 1.3827 0.2679 0.3695 30856TIP3 OH254076 1.504 7.420 9.231 0.6288 0.1845 -0.4713 30856TIP3 H154077 1.599 7.421 9.218 0.4148 -0.6177 -2.3964 30856TIP3 H254078 1.468 7.401 9.145 -1.2108 -1.6168 0.6105 30857TIP3 OH254079 8.071 3.617 2.781 -0.3649 0.1898 0.2479 30857TIP3 H154080 8.108 3.595 2.695 -2.1174 1.1694 -0.8169 30857TIP3 H254081 8.133 3.580 2.843 1.4990 0.3109 -1.4181 30858TIP3 OH254082 10.813 4.498 1.329 0.2556 -0.5954 0.0721 30858TIP3 H154083 10.751 4.528 1.395 -1.3524 -1.0928 -1.1264 30858TIP3 H254084 10.763 4.501 1.247 2.6358 1.5715 -1.4473 30859TIP3 OH254085 1.538 1.548 10.702 0.1222 -0.3461 0.0703 30859TIP3 H154086 1.475 1.566 10.633 1.1351 -2.5768 -1.5445 30859TIP3 H254087 1.502 1.473 10.749 0.2635 0.0978 0.9171 30860TIP3 OH254088 4.691 8.654 10.238 0.2080 0.1885 0.4465 30860TIP3 H154089 4.769 8.703 10.263 -0.3036 0.6301 1.2343 30860TIP3 H254090 4.619 8.717 10.246 -0.3594 -0.4790 0.7512 30861TIP3 OH254091 10.339 3.076 0.342 -0.7191 -0.1414 -0.7220 30861TIP3 H154092 10.258 3.074 0.394 0.2361 -0.8023 0.8259 30861TIP3 H254093 10.388 3.149 0.378 -0.0974 -0.5219 -0.7783 30862TIP3 OH254094 1.216 10.983 8.973 0.4456 0.0067 -0.1978 30862TIP3 H154095 1.298 10.978 8.924 -0.5049 0.3517 -1.8830 30862TIP3 H254096 1.175 11.064 8.943 0.0038 0.4449 1.4991 30863TIP3 OH254097 5.983 5.179 2.231 -0.1127 0.1298 -0.1474 30863TIP3 H154098 5.986 5.118 2.158 -0.2606 1.8205 -1.6529 30863TIP3 H254099 5.906 5.234 2.212 1.5302 2.4935 -0.3552 30864TIP3 OH254100 3.944 11.790 0.348 -0.2954 0.0359 -0.4631 30864TIP3 H154101 3.975 11.844 0.276 0.0845 -0.9185 -1.0325 30864TIP3 H254102 3.854 11.820 0.364 -0.1927 0.6197 -0.9632 30865TIP3 OH254103 2.474 9.211 0.137 0.1420 0.4965 0.0376 30865TIP3 H154104 2.526 9.214 0.057 1.1146 -0.7399 0.5953 30865TIP3 H254105 2.383 9.217 0.107 0.5485 1.6656 -1.0226 30866TIP3 OH254106 4.643 5.959 9.671 -0.7476 0.0581 0.3411 30866TIP3 H154107 4.624 6.016 9.746 -3.6726 -2.3929 1.7086 30866TIP3 H254108 4.696 5.889 9.707 -0.3071 -0.0100 -0.4254 30867TIP3 OH254109 3.032 10.298 8.473 0.2073 0.6030 0.2607 30867TIP3 H154110 3.056 10.261 8.388 -2.8562 1.5885 -1.1574 30867TIP3 H254111 2.984 10.228 8.517 -1.1655 1.1633 -0.2972 30868TIP3 OH254112 3.369 6.426 0.382 0.2588 -0.0754 -0.1770 30868TIP3 H154113 3.370 6.402 0.475 0.4530 -2.3257 -0.7155 30868TIP3 H254114 3.459 6.452 0.364 0.9834 -2.4532 -0.3501 30869TIP3 OH254115 6.429 1.863 3.925 -0.2650 0.2181 0.6396 30869TIP3 H154116 6.379 1.789 3.889 2.1393 -1.1854 -0.0486 30869TIP3 H254117 6.480 1.895 3.852 2.0454 -0.3517 1.9161 30870TIP3 OH254118 6.357 2.911 8.538 -0.0000 -0.0683 0.2202 30870TIP3 H154119 6.428 2.971 8.516 -0.2893 -0.0613 -0.7256 30870TIP3 H254120 6.293 2.965 8.583 -0.0547 0.2421 -0.2211 30871TIP3 OH254121 2.003 10.924 7.653 0.0855 -0.2430 -0.4029 30871TIP3 H154122 2.095 10.904 7.673 -0.1020 0.3314 1.1502 30871TIP3 H254123 2.007 10.987 7.581 0.9296 0.0224 -0.1329 30872TIP3 OH254124 9.771 8.826 0.545 -0.2182 -0.3101 -0.6166 30872TIP3 H154125 9.770 8.733 0.521 1.4531 -0.6423 0.4596 30872TIP3 H254126 9.704 8.835 0.613 -1.2184 -0.4502 -1.5527 30873TIP3 OH254127 11.999 5.251 9.736 -0.2066 -0.3319 -0.0154 30873TIP3 H154128 11.954 5.192 9.796 -2.3912 0.6575 -0.5898 30873TIP3 H254129 11.931 5.279 9.673 0.3655 3.5547 0.8025 30874TIP3 OH254130 6.075 8.047 2.923 -0.3285 -0.1897 -0.4975 30874TIP3 H154131 6.159 8.024 2.962 -0.4228 0.1383 -0.0922 30874TIP3 H254132 6.012 7.987 2.963 -0.2855 -0.4419 -0.8095 30875TIP3 OH254133 0.732 8.332 8.808 0.4184 0.1050 0.6307 30875TIP3 H154134 0.818 8.353 8.773 0.7125 -2.7364 -0.6672 30875TIP3 H254135 0.675 8.326 8.732 0.2271 -2.5911 0.8626 30876TIP3 OH254136 9.999 0.751 0.150 -0.2010 -0.1012 -0.2382 30876TIP3 H154137 10.049 0.831 0.137 -0.2940 0.1059 0.6142 30876TIP3 H254138 9.913 0.771 0.113 -0.0731 0.0221 -0.4692 30877TIP3 OH254139 2.850 1.657 1.338 -0.3166 -0.4320 0.3666 30877TIP3 H154140 2.840 1.749 1.311 -0.3493 -0.7986 -0.9404 30877TIP3 H254141 2.836 1.658 1.433 0.3915 1.0215 0.4812 30878TIP3 OH254142 2.243 9.151 7.778 0.1323 -0.5500 0.3109 30878TIP3 H154143 2.300 9.090 7.730 2.2265 -0.2127 2.2074 30878TIP3 H254144 2.256 9.235 7.734 1.1161 -0.4835 0.7094 30879TIP3 OH254145 1.948 4.885 11.052 -0.2784 -0.4888 0.1876 30879TIP3 H154146 1.864 4.906 0.023 -0.4904 -1.9585 0.5670 30879TIP3 H254147 1.928 4.819 10.985 0.7370 -2.1946 1.4884 30880TIP3 OH254148 9.234 0.916 2.725 -0.2698 -0.0742 -0.5326 30880TIP3 H154149 9.220 0.837 2.777 0.9393 0.4460 0.6571 30880TIP3 H254150 9.239 0.986 2.790 1.8435 0.5325 -1.2803 30881TIP3 OH254151 5.359 11.065 10.485 -0.7020 0.5322 -0.5881 30881TIP3 H154152 5.413 11.025 10.418 1.4644 0.1990 1.2198 30881TIP3 H254153 5.296 10.998 10.509 0.0647 -0.2331 -0.6566 30882TIP3 OH254154 1.873 6.562 0.739 -0.9864 0.5397 -1.0672 30882TIP3 H154155 1.931 6.626 0.780 0.3279 -1.6850 0.8048 30882TIP3 H254156 1.821 6.527 0.812 0.5928 -2.7223 -1.3126 30883TIP3 OH254157 7.865 6.214 3.481 -0.2403 0.1144 -0.7821 30883TIP3 H154158 7.941 6.252 3.525 -2.0154 1.9016 0.9319 30883TIP3 H254159 7.792 6.269 3.508 -2.0405 -1.0021 -3.0646 30884TIP3 OH254160 0.892 0.560 0.716 -0.0220 -0.1952 -0.6802 30884TIP3 H154161 0.939 0.530 0.794 -0.2760 -0.4021 -0.6041 30884TIP3 H254162 0.921 0.501 0.646 -1.0819 -1.1198 -0.3726 30885TIP3 OH254163 11.025 3.372 0.025 -0.8010 0.2168 -0.2975 30885TIP3 H154164 11.027 3.337 0.114 0.3296 0.6933 -0.1204 30885TIP3 H254165 11.117 3.376 11.066 -1.1796 -0.8918 -1.8929 30886TIP3 OH254166 10.557 10.455 3.129 0.3048 -0.3043 0.5931 30886TIP3 H154167 10.515 10.525 3.079 -0.3384 -0.9557 0.1917 30886TIP3 H254168 10.554 10.485 3.220 0.7824 0.5438 0.3426 30887TIP3 OH254169 9.713 5.413 1.517 0.3066 0.6835 0.1653 30887TIP3 H154170 9.718 5.339 1.577 -0.6575 -0.4345 -1.0740 30887TIP3 H254171 9.685 5.487 1.572 -0.8988 -0.3761 1.0337 30888TIP3 OH254172 8.567 5.644 7.694 0.0224 -0.8492 -0.6286 30888TIP3 H154173 8.585 5.721 7.641 0.9160 -0.3193 0.3973 30888TIP3 H254174 8.548 5.574 7.631 0.2687 -0.0516 -1.5979 30889TIP3 OH254175 4.126 5.457 8.599 0.1148 -0.6701 0.5059 30889TIP3 H154176 4.104 5.416 8.683 0.1937 -0.7478 0.4896 30889TIP3 H254177 4.044 5.458 8.550 0.4191 -2.2542 -0.0991 30890TIP3 OH254178 12.005 1.521 1.113 -0.1938 1.0499 -0.0041 30890TIP3 H154179 12.013 1.579 1.038 -1.6749 1.0716 -0.1777 30890TIP3 H254180 11.978 1.437 1.076 0.7146 0.5877 0.3596 30891TIP3 OH254181 1.593 5.308 3.018 0.0463 -0.2272 0.5556 30891TIP3 H154182 1.601 5.358 3.100 -2.3750 1.4966 -0.1382 30891TIP3 H254183 1.573 5.374 2.952 2.7951 -1.4482 -1.7086 30892TIP3 OH254184 1.074 10.977 9.749 -0.2341 0.0524 -0.9398 30892TIP3 H154185 1.126 10.922 9.691 -1.8646 -1.3629 -1.1412 30892TIP3 H254186 1.004 11.012 9.693 -0.6447 0.3293 -0.2781 30893TIP3 OH254187 9.334 1.549 8.553 -0.5620 0.0582 0.0735 30893TIP3 H154188 9.247 1.514 8.573 -0.5207 -0.1260 -0.0715 30893TIP3 H254189 9.331 1.639 8.586 -1.1949 0.4325 -0.9647 30894TIP3 OH254190 10.270 6.375 2.586 0.0049 -0.4831 -0.8554 30894TIP3 H154191 10.295 6.449 2.641 1.5518 -2.3721 1.1468 30894TIP3 H254192 10.269 6.411 2.497 0.4168 1.9676 0.0488 30895TIP3 OH254193 9.525 3.482 2.269 1.0911 0.1042 -0.2970 30895TIP3 H154194 9.458 3.539 2.233 1.6923 0.7627 -0.4079 30895TIP3 H254195 9.554 3.427 2.196 3.4214 2.5041 -1.3400 30896TIP3 OH254196 2.047 7.240 1.558 0.5707 -0.2595 0.6971 30896TIP3 H154197 1.969 7.184 1.555 -0.5391 1.2556 -0.5897 30896TIP3 H254198 2.104 7.206 1.490 -0.8322 1.0943 -1.2546 30897TIP3 OH254199 4.990 10.965 2.398 -0.9160 0.0001 -0.2465 30897TIP3 H154200 5.065 10.975 2.339 -0.5741 0.6450 0.2775 30897TIP3 H254201 4.917 10.942 2.342 -0.1221 -1.6012 -0.6780 30898TIP3 OH254202 4.630 7.781 0.957 0.0524 0.1823 0.2330 30898TIP3 H154203 4.690 7.751 0.888 -1.4388 -0.1684 -0.9464 30898TIP3 H254204 4.645 7.720 1.029 0.9342 -0.0385 -0.1154 30899TIP3 OH254205 8.330 9.343 9.146 0.3054 0.0884 0.0067 30899TIP3 H154206 8.368 9.384 9.224 -0.4431 1.0369 -0.1071 30899TIP3 H254207 8.275 9.272 9.180 2.5333 -1.6562 0.1424 30900TIP3 OH254208 4.225 8.650 8.632 0.1201 -0.7696 0.1689 30900TIP3 H154209 4.188 8.713 8.695 0.6016 -0.6323 0.3205 30900TIP3 H254210 4.217 8.693 8.547 -1.4323 -1.3576 -0.0132 30901TIP3 OH254211 4.130 9.120 2.987 0.1307 0.3249 -0.6270 30901TIP3 H154212 4.165 9.040 2.947 -0.3737 0.6270 -1.7044 30901TIP3 H254213 4.143 9.188 2.921 -0.8353 0.8183 -0.3263 30902TIP3 OH254214 8.639 5.285 7.626 -0.3551 0.4560 0.1842 30902TIP3 H154215 8.618 5.207 7.574 -0.6005 1.6335 -1.5803 30902TIP3 H254216 8.668 5.250 7.711 1.9043 -1.6881 -1.3091 30903TIP3 OH254217 2.923 7.491 1.057 -0.1990 -0.8127 -0.3396 30903TIP3 H154218 2.958 7.481 0.968 0.4961 -0.4515 -0.1163 30903TIP3 H254219 2.987 7.547 1.101 -1.2449 0.1440 -0.0097 30904TIP3 OH254220 6.356 2.503 2.269 -0.3550 -0.1236 0.3591 30904TIP3 H154221 6.379 2.492 2.177 1.5613 -0.5833 0.8304 30904TIP3 H254222 6.263 2.526 2.269 -0.7696 -1.5245 -1.5941 30905TIP3 OH254223 0.336 11.138 1.257 0.3442 -0.2796 -0.0508 30905TIP3 H154224 0.272 11.145 1.186 -0.0223 2.9674 0.4316 30905TIP3 H254225 0.285 11.155 1.336 1.4275 0.1857 0.5668 30906TIP3 OH254226 2.831 5.729 0.210 -0.1607 0.2660 0.3892 30906TIP3 H154227 2.751 5.724 0.157 0.1763 -1.5854 -0.0108 30906TIP3 H254228 2.897 5.684 0.157 0.2767 -1.3180 2.1651 30907TIP3 OH254229 4.248 10.215 11.009 -0.4002 0.1483 0.6455 30907TIP3 H154230 4.196 10.135 11.010 -1.0042 0.5352 0.6600 30907TIP3 H254231 4.307 10.204 10.935 -1.9110 0.5762 -0.6810 30908TIP3 OH254232 8.160 3.939 9.678 0.2409 0.4710 -0.2372 30908TIP3 H154233 8.197 3.892 9.603 -0.5474 0.4769 -0.6478 30908TIP3 H254234 8.076 3.896 9.694 -1.6883 3.1423 -2.1700 30909TIP3 OH254235 6.245 4.048 8.267 0.4777 0.5535 0.4401 30909TIP3 H154236 6.194 4.004 8.335 1.0574 0.5635 0.8830 30909TIP3 H254237 6.208 4.136 8.263 -2.5725 -0.6211 -2.3249 30910TIP3 OH254238 3.614 7.937 8.216 0.0507 0.0925 0.0082 30910TIP3 H154239 3.606 7.886 8.297 0.0038 0.5513 0.2934 30910TIP3 H254240 3.562 8.016 8.231 0.1300 0.2333 -0.4285 30911TIP3 OH254241 8.194 1.546 0.771 -0.1794 -0.0576 0.0547 30911TIP3 H154242 8.287 1.563 0.789 -0.2096 -1.7312 2.1185 30911TIP3 H254243 8.183 1.571 0.679 1.9665 1.4824 0.1250 30912TIP3 OH254244 9.214 10.129 3.007 0.0354 0.3175 -0.4128 30912TIP3 H154245 9.220 10.073 3.084 -2.3224 1.2883 0.5521 30912TIP3 H254246 9.194 10.069 2.935 -0.8844 -0.2915 0.3267 30913TIP3 OH254247 12.113 6.070 7.565 -0.6757 -0.0815 0.2306 30913TIP3 H154248 12.137 6.067 7.657 -2.2620 -1.9758 0.6514 30913TIP3 H254249 0.020 6.032 7.519 -0.6709 -0.9916 0.9631 30914TIP3 OH254250 2.916 7.312 10.524 -0.4962 0.5062 -0.1835 30914TIP3 H154251 2.983 7.311 10.593 -1.5367 0.9581 0.8627 30914TIP3 H254252 2.835 7.335 10.569 -1.3548 0.0678 -1.4466 30915TIP3 OH254253 5.392 6.002 9.873 0.3562 0.1419 -0.6373 30915TIP3 H154254 5.471 5.977 9.921 -0.2154 -1.4892 -0.4830 30915TIP3 H254255 5.424 6.054 9.799 1.3626 1.4373 0.6569 30916TIP3 OH254256 7.531 6.908 1.249 0.3377 0.0248 0.3609 30916TIP3 H154257 7.443 6.927 1.281 1.1990 1.6910 1.8880 30916TIP3 H254258 7.538 6.955 1.166 0.2268 1.0284 0.9101 30917TIP3 OH254259 12.102 10.035 8.721 0.6077 -0.5218 0.1043 30917TIP3 H154260 12.121 10.107 8.661 -0.2198 -1.5967 -1.5534 30917TIP3 H254261 0.003 9.971 8.703 -0.3587 -1.3918 -0.7017 30918TIP3 OH254262 6.623 3.698 10.440 0.4603 0.6594 0.4733 30918TIP3 H154263 6.631 3.685 10.535 -0.2050 -0.9521 0.3326 30918TIP3 H254264 6.531 3.685 10.422 0.7255 0.1361 -0.5246 30919TIP3 OH254265 8.342 11.453 9.785 -0.2727 0.2966 0.3146 30919TIP3 H154266 8.277 11.396 9.825 -0.2765 -0.7569 -1.1316 30919TIP3 H254267 8.357 11.522 9.850 -0.7877 -0.9571 1.8056 30920TIP3 OH254268 9.181 6.035 8.127 -0.3702 -0.0550 -0.1582 30920TIP3 H154269 9.129 6.009 8.203 -0.9250 -1.4596 -0.9926 30920TIP3 H254270 9.178 5.960 8.068 0.9046 0.6169 -1.1387 30921TIP3 OH254271 2.768 0.742 7.830 -0.6097 0.6399 -0.3581 30921TIP3 H154272 2.775 0.654 7.866 -0.5918 1.3520 1.4985 30921TIP3 H254273 2.831 0.743 7.758 -1.5101 -1.2110 -1.2532 30922TIP3 OH254274 11.231 0.321 2.314 -0.3243 -0.6016 -0.3687 30922TIP3 H154275 11.156 0.295 2.367 0.7214 0.8184 1.9347 30922TIP3 H254276 11.291 0.246 2.319 -0.3537 -0.5897 0.2576 30923TIP3 OH254277 2.389 7.059 8.260 0.7418 0.5501 -0.2508 30923TIP3 H154278 2.366 6.973 8.224 0.7329 0.6709 -0.5419 30923TIP3 H254279 2.460 7.090 8.203 2.0556 -0.0726 0.9902 30924TIP3 OH254280 7.610 9.726 8.847 0.2690 -0.1535 0.2764 30924TIP3 H154281 7.552 9.689 8.913 -0.3524 2.4298 1.3042 30924TIP3 H254282 7.642 9.807 8.886 -0.5505 1.7899 -2.7631 30925TIP3 OH254283 8.768 5.919 1.340 -0.2083 0.2036 0.4207 30925TIP3 H154284 8.859 5.894 1.325 -0.5297 -0.0083 -1.5499 30925TIP3 H254285 8.746 5.974 1.264 -2.2374 -1.2743 -0.1564 30926TIP3 OH254286 2.264 11.380 1.451 -0.1689 -0.2864 -0.5398 30926TIP3 H154287 2.278 11.456 1.394 0.4237 0.2800 0.3259 30926TIP3 H254288 2.324 11.314 1.419 -0.0489 -0.0767 -0.7545 30927TIP3 OH254289 6.919 6.965 8.963 -0.4632 0.2894 -0.1488 30927TIP3 H154290 6.969 7.044 8.983 -1.3480 0.9765 -0.6081 30927TIP3 H254291 6.844 6.969 9.022 0.2153 -0.9678 0.8610 30928TIP3 OH254292 2.070 1.773 10.523 -0.6840 -0.4673 0.1193 30928TIP3 H154293 2.046 1.694 10.571 -2.4485 -0.0915 -0.0846 30928TIP3 H254294 2.000 1.835 10.543 1.1797 1.4179 1.0994 30929TIP3 OH254295 4.602 2.395 3.375 0.0883 -0.6067 -0.3833 30929TIP3 H154296 4.625 2.410 3.283 0.7994 1.3476 0.0509 30929TIP3 H254297 4.686 2.388 3.420 -0.2567 -1.5689 0.1221 30930TIP3 OH254298 10.469 10.606 8.240 0.4062 0.6268 -0.0279 30930TIP3 H154299 10.556 10.599 8.200 0.7910 1.1626 0.6979 30930TIP3 H254300 10.420 10.534 8.201 0.6045 1.4242 -1.8622 30931TIP3 OH254301 4.734 1.887 7.872 -0.7454 0.3238 -0.0181 30931TIP3 H154302 4.803 1.821 7.872 -0.0394 1.0431 -0.3903 30931TIP3 H254303 4.778 1.968 7.898 -1.4568 0.7835 -0.2034 30932TIP3 OH254304 0.735 4.413 0.106 0.1879 -0.7179 -0.4291 30932TIP3 H154305 0.806 4.450 0.158 0.8860 -3.4541 0.6954 30932TIP3 H254306 0.656 4.451 0.144 0.8433 -0.4978 0.7619 30933TIP3 OH254307 9.515 3.926 0.545 -0.1725 -0.2953 0.0440 30933TIP3 H154308 9.505 3.976 0.626 0.3668 -0.8536 0.4648 30933TIP3 H254309 9.462 3.847 0.559 -2.5838 0.9578 -1.3440 30934TIP3 OH254310 3.021 1.641 9.530 -0.6993 0.5119 -0.4660 30934TIP3 H154311 3.089 1.597 9.581 -0.8817 1.7243 0.9081 30934TIP3 H254312 3.026 1.732 9.558 -2.3651 0.7694 -0.9105 30935TIP3 OH254313 9.774 3.588 8.386 -0.1239 0.6943 -0.6517 30935TIP3 H154314 9.842 3.640 8.344 -0.4505 -0.6608 -3.0360 30935TIP3 H254315 9.822 3.527 8.442 0.4470 1.3766 -0.3778 30936TIP3 OH254316 1.499 9.681 8.381 0.1926 -0.1042 0.0116 30936TIP3 H154317 1.487 9.760 8.328 -2.3235 0.3006 1.0220 30936TIP3 H254318 1.533 9.616 8.321 -1.9208 0.5147 -1.9834 30937TIP3 OH254319 9.764 0.898 9.251 0.0033 0.0222 -0.5196 30937TIP3 H154320 9.777 0.805 9.231 1.2998 0.7376 -3.7532 30937TIP3 H254321 9.813 0.913 9.332 1.4254 -1.7515 -0.9795 30938TIP3 OH254322 9.888 5.388 8.100 0.3732 -0.0116 0.0788 30938TIP3 H154323 9.968 5.349 8.136 1.1555 1.5642 0.1383 30938TIP3 H254324 9.823 5.317 8.102 1.7203 -1.2801 0.1649 30939TIP3 OH254325 1.797 1.182 4.168 0.5777 -0.0621 -0.8591 30939TIP3 H154326 1.772 1.093 4.193 0.2193 -0.1733 -1.5780 30939TIP3 H254327 1.738 1.239 4.217 1.1994 -0.1959 0.0517 30940TIP3 OH254328 6.093 0.629 1.612 0.6064 -0.0325 -0.2856 30940TIP3 H154329 6.147 0.578 1.672 1.7343 1.9945 0.4902 30940TIP3 H254330 6.003 0.613 1.641 0.8561 -2.0444 -0.4781 30941TIP3 OH254331 0.263 10.849 7.860 0.3028 -0.6015 0.1786 30941TIP3 H154332 0.296 10.917 7.801 0.3742 -1.5766 -0.9404 30941TIP3 H254333 0.224 10.897 7.933 0.8802 0.6224 -0.2940 30942TIP3 OH254334 6.849 7.949 1.893 0.0472 0.2515 -0.3454 30942TIP3 H154335 6.917 7.973 1.956 0.2556 -0.5905 -0.2364 30942TIP3 H254336 6.874 7.862 1.863 -1.2914 -0.3317 0.1403 30943TIP3 OH254337 1.829 0.358 9.977 0.6208 -0.2388 0.3132 30943TIP3 H154338 1.814 0.414 10.054 -2.5442 0.9308 -0.9866 30943TIP3 H254339 1.901 0.400 9.930 -0.3340 1.6331 0.4249 30944TIP3 OH254340 7.892 7.368 5.001 0.6861 0.5226 0.4674 30944TIP3 H154341 7.850 7.282 4.995 -0.7222 1.1875 0.3324 30944TIP3 H254342 7.860 7.405 5.084 0.1239 1.4660 -0.1412 30945TIP3 OH254343 8.651 7.384 10.170 0.0406 -0.0714 -0.1151 30945TIP3 H154344 8.685 7.367 10.082 -0.3690 -1.9521 0.0374 30945TIP3 H254345 8.724 7.362 10.228 0.4527 1.5786 0.0295 30946TIP3 OH254346 5.197 2.767 4.870 -0.0932 0.1079 0.1921 30946TIP3 H154347 5.221 2.826 4.798 0.6561 0.9237 1.0828 30946TIP3 H254348 5.273 2.769 4.928 -0.6049 -0.7125 0.9056 30947TIP3 OH254349 11.714 8.858 2.454 -0.6075 0.1094 -0.0239 30947TIP3 H154350 11.694 8.850 2.548 0.2098 -4.4135 -0.0078 30947TIP3 H254351 11.629 8.847 2.411 -0.8496 1.2244 0.1454 30948TIP3 OH254352 3.295 8.215 0.777 0.2988 -0.5560 -0.2201 30948TIP3 H154353 3.353 8.218 0.853 0.5301 -1.5505 -0.3466 30948TIP3 H254354 3.306 8.301 0.735 -0.0036 0.0917 0.9804 30949TIP3 OH254355 0.776 0.932 8.713 0.6260 0.6136 -0.0477 30949TIP3 H154356 0.717 0.857 8.715 2.2837 -0.7408 0.6341 30949TIP3 H254357 0.723 1.005 8.743 -1.3641 -0.0077 -1.8005 30950TIP3 OH254358 5.288 11.463 4.437 0.4542 -0.0522 0.1753 30950TIP3 H154359 5.289 11.556 4.457 0.2873 -0.2470 1.1254 30950TIP3 H254360 5.359 11.451 4.374 0.6204 0.6756 0.2204 30951TIP3 OH254361 11.865 11.788 3.281 -0.3883 -0.2704 -0.2639 30951TIP3 H154362 11.795 11.729 3.308 -0.3668 0.9475 2.9366 30951TIP3 H254363 11.822 11.873 3.268 0.1853 0.0266 -0.2671 30952TIP3 OH254364 2.407 11.110 2.978 0.1485 -0.3190 0.2607 30952TIP3 H154365 2.411 11.070 2.891 -1.5044 -1.3333 0.6170 30952TIP3 H254366 2.368 11.196 2.963 1.3842 0.2027 -0.1729 30953TIP3 OH254367 10.981 10.214 9.236 -0.4707 -0.5460 -0.1895 30953TIP3 H154368 11.011 10.233 9.325 -2.5551 0.9009 0.2793 30953TIP3 H254369 11.030 10.275 9.181 -1.1527 0.5032 0.3317 30954TIP3 OH254370 3.152 12.152 9.621 -0.2279 -0.3054 -0.6038 30954TIP3 H154371 3.075 12.113 9.580 -0.7321 0.6974 -0.6427 30954TIP3 H254372 3.117 0.036 9.693 0.5694 -1.2331 0.4816 30955TIP3 OH254373 11.904 11.776 9.788 -0.1488 -0.4113 0.4362 30955TIP3 H154374 11.820 11.784 9.833 -0.9676 0.7613 -1.2205 30955TIP3 H254375 11.962 11.836 9.835 -0.5816 -0.2523 0.7770 30956TIP3 OH254376 8.282 2.283 10.117 -0.7452 -0.4895 -0.0403 30956TIP3 H154377 8.265 2.290 10.211 -0.6275 -0.6300 -0.0078 30956TIP3 H254378 8.268 2.371 10.083 -2.3763 -0.7629 -0.1599 30957TIP3 OH254379 7.671 2.377 0.997 -0.0852 0.4515 0.0265 30957TIP3 H154380 7.710 2.299 0.959 -1.7178 -1.1133 1.3760 30957TIP3 H254381 7.706 2.381 1.086 0.0373 1.3038 -0.0474 30958TIP3 OH254382 4.817 2.527 9.476 -0.6627 -0.0229 0.2166 30958TIP3 H154383 4.912 2.521 9.484 -0.7074 -1.4983 -0.1515 30958TIP3 H254384 4.802 2.538 9.382 -0.8900 -0.9079 0.1414 30959TIP3 OH254385 6.182 2.825 9.941 0.8288 0.4216 0.1244 30959TIP3 H154386 6.271 2.813 9.973 0.5350 0.1466 0.8742 30959TIP3 H254387 6.128 2.772 10.000 0.2029 0.3455 -0.5035 30960TIP3 OH254388 8.884 7.794 10.597 0.3969 0.5009 0.1861 30960TIP3 H154389 8.827 7.807 10.521 2.8989 -0.8330 -2.0720 30960TIP3 H254390 8.895 7.699 10.603 0.6436 0.6036 1.9704 30961TIP3 OH254391 6.518 10.203 1.744 0.1452 0.5295 -0.3503 30961TIP3 H154392 6.457 10.241 1.681 -1.3709 -3.4559 -1.5711 30961TIP3 H254393 6.463 10.165 1.812 1.6803 2.3937 2.1044 30962TIP3 OH254394 8.512 2.280 2.109 0.0961 -0.1782 -0.0871 30962TIP3 H154395 8.561 2.351 2.069 -0.9517 -0.2448 -1.5611 30962TIP3 H254396 8.574 2.207 2.112 0.5171 0.1523 -0.5987 30963TIP3 OH254397 2.231 0.743 9.202 -0.4310 -0.1198 0.1838 30963TIP3 H154398 2.232 0.659 9.155 -0.0716 0.3601 -0.6971 30963TIP3 H254399 2.214 0.808 9.134 1.1188 0.7012 0.5313 30964TIP3 OH254400 10.241 9.140 9.658 0.4165 -0.2452 0.0554 30964TIP3 H154401 10.331 9.165 9.636 0.3392 -0.3847 -0.4155 30964TIP3 H254402 10.251 9.058 9.707 0.5003 -0.6368 -0.6116 30965TIP3 OH254403 1.757 1.483 2.843 0.2905 -0.2916 -0.7337 30965TIP3 H154404 1.851 1.466 2.856 0.7075 0.7122 -2.1790 30965TIP3 H254405 1.736 1.440 2.760 0.0504 1.3962 -1.5918 30966TIP3 OH254406 8.901 9.274 10.606 0.0640 -0.2151 -0.2833 30966TIP3 H154407 8.836 9.261 10.675 0.1463 1.2723 0.1087 30966TIP3 H254408 8.851 9.306 10.531 0.0671 -1.1690 -0.7042 30967TIP3 OH254409 7.661 4.625 8.665 -0.1186 0.0786 -0.1691 30967TIP3 H154410 7.640 4.703 8.716 1.8040 0.7027 -0.2567 30967TIP3 H254411 7.678 4.657 8.577 1.9070 -0.1956 0.0632 30968TIP3 OH254412 5.783 1.691 9.512 0.2771 -0.7908 -0.4971 30968TIP3 H154413 5.694 1.708 9.543 0.0333 -0.4283 -1.3519 30968TIP3 H254414 5.830 1.662 9.589 -0.3005 0.0784 0.2106 30969TIP3 OH254415 11.642 1.066 9.120 0.3713 0.0861 0.3043 30969TIP3 H154416 11.666 1.012 9.196 -0.0636 0.8708 1.0137 30969TIP3 H254417 11.722 1.070 9.067 0.9987 0.3922 1.2499 30970TIP3 OH254418 10.028 3.645 3.178 -0.1916 0.0919 -0.5994 30970TIP3 H154419 10.070 3.719 3.221 -1.0764 -0.0690 0.6110 30970TIP3 H254420 10.100 3.587 3.153 0.3859 0.4002 0.3052 30971TIP3 OH254421 6.386 9.311 2.334 0.0002 -0.4576 0.3310 30971TIP3 H154422 6.353 9.243 2.392 1.6306 -1.2767 0.3279 30971TIP3 H254423 6.420 9.378 2.392 0.5727 -0.7461 0.3329 30972TIP3 OH254424 0.898 2.492 9.031 0.3005 -0.3879 -0.0058 30972TIP3 H154425 0.841 2.433 9.081 1.2143 -1.0286 0.3059 30972TIP3 H254426 0.983 2.485 9.073 0.3933 1.3181 0.1371 30973TIP3 OH254427 2.963 7.319 2.302 0.2112 -0.0827 0.1014 30973TIP3 H154428 2.998 7.247 2.250 -0.2000 1.6735 -2.8303 30973TIP3 H254429 2.868 7.314 2.289 0.2016 1.1391 -0.3679 30974TIP3 OH254430 2.350 3.662 2.797 0.4062 0.0896 -0.1363 30974TIP3 H154431 2.294 3.740 2.787 1.0965 0.7054 0.6312 30974TIP3 H254432 2.398 3.657 2.714 -1.0034 -0.6576 -0.9511 30975TIP3 OH254433 10.143 6.105 2.364 -0.2954 0.1104 0.5379 30975TIP3 H154434 10.077 6.174 2.373 -0.2976 -0.0065 1.5647 30975TIP3 H254435 10.219 6.149 2.327 -0.2087 0.7356 1.4210 30976TIP3 OH254436 8.979 10.335 7.195 0.4224 0.3632 0.1620 30976TIP3 H154437 9.062 10.379 7.216 0.1299 0.1223 2.0541 30976TIP3 H254438 8.913 10.404 7.199 0.0225 -0.0678 2.7106 30977TIP3 OH254439 6.966 8.205 7.927 -0.2452 -0.3446 -0.3969 30977TIP3 H154440 6.884 8.196 7.975 0.3473 -0.4317 0.6253 30977TIP3 H254441 7.030 8.231 7.993 0.2588 1.1478 -1.4227 30978TIP3 OH254442 7.060 1.414 8.901 0.2405 -0.0574 0.4280 30978TIP3 H154443 7.057 1.339 8.960 0.6516 0.4002 1.0341 30978TIP3 H254444 7.050 1.490 8.958 -1.2106 0.3213 -0.2793 30979TIP3 OH254445 5.811 8.724 9.697 0.1103 -0.6050 -0.9520 30979TIP3 H154446 5.879 8.689 9.754 0.0063 -0.6536 -0.8572 30979TIP3 H254447 5.859 8.761 9.622 0.2507 -0.4800 -0.8018 30980TIP3 OH254448 2.478 2.503 0.187 0.6090 -0.1972 0.0035 30980TIP3 H154449 2.521 2.419 0.202 3.9804 1.2547 -0.5263 30980TIP3 H254450 2.464 2.539 0.274 1.3096 -0.3506 0.1829 30981TIP3 OH254451 9.406 11.950 0.509 -0.4985 -0.0118 -0.1238 30981TIP3 H154452 9.408 11.922 0.418 -0.0923 0.2430 -0.1989 30981TIP3 H254453 9.425 12.044 0.506 -1.1783 0.1441 0.1703 30982TIP3 OH254454 10.494 11.756 2.700 -0.3647 0.1249 -0.1413 30982TIP3 H154455 10.467 11.669 2.670 -0.3579 0.6346 -1.7222 30982TIP3 H254456 10.540 11.794 2.625 0.7020 1.0432 0.9432 30983TIP3 OH254457 1.683 4.498 0.578 -0.0600 -0.2073 -0.5160 30983TIP3 H154458 1.649 4.523 0.663 0.8007 0.8651 -0.4724 30983TIP3 H254459 1.769 4.460 0.597 0.6526 1.1232 -0.9889 30984TIP3 OH254460 6.973 6.556 2.605 0.2463 0.3216 0.0834 30984TIP3 H154461 6.974 6.581 2.698 -0.1558 3.4140 -0.6371 30984TIP3 H254462 7.063 6.572 2.576 0.3775 -0.6664 -0.0909 30985TIP3 OH254463 2.770 2.716 10.766 -0.3954 0.3305 -0.0074 30985TIP3 H154464 2.679 2.711 10.795 0.1373 -2.5815 1.5256 30985TIP3 H254465 2.813 2.775 10.829 -0.8676 0.3109 0.3342 30986TIP3 OH254466 8.563 4.337 9.674 0.3684 -0.6143 -0.2775 30986TIP3 H154467 8.615 4.258 9.687 -0.0909 -0.5898 2.3345 30986TIP3 H254468 8.626 4.404 9.648 1.4370 -0.9567 1.2741 30987TIP3 OH254469 8.101 10.136 7.104 0.1777 0.0415 0.2086 30987TIP3 H154470 8.161 10.167 7.172 -0.1512 -0.3174 0.6704 30987TIP3 H254471 8.146 10.154 7.022 1.7283 -1.8186 0.5825 30988TIP3 OH254472 10.775 9.071 6.513 -0.5889 -0.2515 0.0124 30988TIP3 H154473 10.805 9.144 6.567 -1.0583 0.7274 -1.0227 30988TIP3 H254474 10.839 9.063 6.443 -1.7655 0.7338 -1.2226 30989TIP3 OH254475 11.807 4.201 3.636 0.6018 0.0785 0.3097 30989TIP3 H154476 11.827 4.164 3.722 1.4049 1.2897 0.6716 30989TIP3 H254477 11.731 4.257 3.651 -0.4074 -1.1267 -0.1682 30990TIP3 OH254478 5.690 4.684 10.265 -0.3116 0.2223 0.5854 30990TIP3 H154479 5.716 4.593 10.247 -1.0942 0.0472 0.3218 30990TIP3 H254480 5.697 4.692 10.360 -4.7600 -1.6093 1.3272 30991TIP3 OH254481 6.766 5.567 2.397 -0.5010 -0.3870 -0.0084 30991TIP3 H154482 6.739 5.508 2.467 0.9195 -0.3269 0.6293 30991TIP3 H254483 6.777 5.511 2.321 -0.7581 -0.6744 0.1652 30992TIP3 OH254484 11.011 10.340 2.036 0.3724 0.2456 -0.4566 30992TIP3 H154485 10.992 10.279 1.964 -0.0778 1.5786 -1.5125 30992TIP3 H254486 11.101 10.320 2.061 1.0297 0.6138 -2.3139 30993TIP3 OH254487 1.875 7.033 1.562 -0.0219 0.6399 0.1652 30993TIP3 H154488 1.794 7.044 1.612 -0.6769 -0.8803 -0.5189 30993TIP3 H254489 1.862 6.953 1.511 0.5803 2.1552 -2.5445 30994TIP3 OH254490 1.537 10.128 2.163 0.1729 0.0404 0.2763 30994TIP3 H154491 1.595 10.203 2.174 0.7166 -0.3860 0.3354 30994TIP3 H254492 1.449 10.166 2.162 0.4044 0.6160 0.9281 30995TIP3 OH254493 6.052 10.220 9.875 -0.3420 -0.1056 0.0571 30995TIP3 H154494 6.009 10.153 9.821 -0.3919 1.4831 -2.0159 30995TIP3 H254495 5.985 10.288 9.885 -0.3002 -0.3202 2.1313 30996TIP3 OH254496 4.632 7.703 2.035 -0.2966 -0.3187 0.1900 30996TIP3 H154497 4.646 7.720 2.128 -1.9258 -0.0623 0.4202 30996TIP3 H254498 4.716 7.668 2.004 0.1192 -0.9020 1.8633 30997TIP3 OH254499 9.056 12.083 9.630 -0.2456 0.1631 0.0017 30997TIP3 H154500 9.124 12.150 9.618 1.0188 -0.6394 2.0975 30997TIP3 H254501 8.975 12.133 9.641 0.4775 1.2965 0.3602 30998TIP3 OH254502 2.504 8.372 10.843 0.5290 0.4187 0.2685 30998TIP3 H154503 2.473 8.295 10.891 -0.6833 0.6616 -0.1045 30998TIP3 H254504 2.593 8.385 10.875 0.3625 -0.4742 1.1542 30999TIP3 OH254505 8.719 8.575 1.524 0.1570 0.1373 0.0755 30999TIP3 H154506 8.720 8.671 1.527 -0.1956 0.1282 1.7084 30999TIP3 H254507 8.802 8.549 1.564 0.1491 -0.2341 -0.1522 31000TIP3 OH254508 6.513 0.200 1.333 0.4252 -0.2431 -0.1240 31000TIP3 H154509 6.500 0.290 1.303 -0.4581 -0.0680 0.7558 31000TIP3 H254510 6.608 0.193 1.348 0.7030 0.0831 -1.5471 31001TIP3 OH254511 3.385 2.406 9.826 -0.3962 -0.1222 0.6058 31001TIP3 H154512 3.452 2.456 9.870 -0.2032 0.0095 0.1699 31001TIP3 H254513 3.429 2.325 9.799 -0.4543 -0.1072 0.4642 31002TIP3 OH254514 5.504 9.871 8.529 0.1558 0.1155 -0.5677 31002TIP3 H154515 5.522 9.787 8.487 0.6835 -0.8862 1.5260 31002TIP3 H254516 5.415 9.862 8.562 0.6095 -0.0878 0.6423 31003TIP3 OH254517 11.045 4.640 0.484 -0.1195 -0.4553 0.2474 31003TIP3 H154518 11.003 4.678 0.406 -0.0507 -1.5077 -0.3309 31003TIP3 H254519 11.139 4.644 0.465 0.0651 1.6365 1.4172 31004TIP3 OH254520 5.368 11.834 10.056 0.6473 0.6292 0.0005 31004TIP3 H154521 5.281 11.860 10.087 0.0859 -1.6545 0.5255 31004TIP3 H254522 5.376 11.876 9.970 -1.2938 0.3190 -0.3827 31005TIP3 OH254523 3.737 9.164 9.748 0.1804 -0.1788 -0.1418 31005TIP3 H154524 3.652 9.174 9.790 0.8380 0.6758 1.0526 31005TIP3 H254525 3.767 9.254 9.732 0.4482 -0.4767 -1.4569 31006TIP3 OH254526 9.271 7.735 7.872 0.1313 -0.5195 -0.0014 31006TIP3 H154527 9.186 7.776 7.887 0.5571 0.5749 -0.4762 31006TIP3 H254528 9.257 7.643 7.892 -1.2269 -0.3976 -0.3159 31007TIP3 OH254529 6.462 8.986 9.381 -0.4308 0.1007 0.4106 31007TIP3 H154530 6.472 8.943 9.466 -0.3451 1.1999 0.9800 31007TIP3 H254531 6.534 9.049 9.378 -0.9434 0.6743 -0.1018 31008TIP3 OH254532 8.413 11.404 1.905 -0.0567 0.6777 0.3716 31008TIP3 H154533 8.505 11.424 1.888 -0.2243 0.5811 -0.7100 31008TIP3 H254534 8.369 11.421 1.821 -0.5489 -2.1933 -0.0364 31009TIP3 OH254535 1.580 7.018 3.070 0.3709 0.0395 0.3343 31009TIP3 H154536 1.590 6.929 3.103 0.0939 -0.1802 -0.1673 31009TIP3 H254537 1.522 7.009 2.994 1.6426 0.4075 -0.7203 31010TIP3 OH254538 2.858 6.609 11.007 0.3489 -0.0576 0.1623 31010TIP3 H154539 2.935 6.597 10.951 -0.1153 1.7890 -0.9672 31010TIP3 H254540 2.786 6.568 10.959 0.4123 -0.8629 0.7281 31011TIP3 OH254541 7.909 2.261 2.278 0.6929 -0.5724 -0.3214 31011TIP3 H154542 7.940 2.312 2.353 -0.4144 0.0770 -0.2811 31011TIP3 H254543 7.823 2.230 2.304 0.8525 -1.4714 -0.8199 31012TIP3 OH254544 1.499 6.319 1.481 -0.4612 -0.0411 0.4759 31012TIP3 H154545 1.562 6.249 1.499 -1.0951 -0.3477 1.6130 31012TIP3 H254546 1.486 6.316 1.387 0.6079 -0.5122 0.3274 31013TIP3 OH254547 8.875 0.009 2.410 0.0770 0.1623 -0.6481 31013TIP3 H154548 8.857 12.083 2.399 -1.9168 0.4178 -0.0096 31013TIP3 H254549 8.855 0.026 2.502 0.2918 1.2478 -0.7890 31014TIP3 OH254550 7.577 4.829 1.015 -0.2587 -0.2222 0.0978 31014TIP3 H154551 7.666 4.855 1.035 -0.2419 -0.4032 0.2650 31014TIP3 H254552 7.524 4.907 1.034 -0.1542 -0.1629 0.1464 31015TIP3 OH254553 9.161 11.787 8.391 0.1590 0.1326 0.3555 31015TIP3 H154554 9.214 11.858 8.355 -0.5064 0.8805 0.7989 31015TIP3 H254555 9.225 11.723 8.423 0.7632 0.3126 -0.4615 31016TIP3 OH254556 2.436 5.969 10.245 0.7296 -0.4412 0.3263 31016TIP3 H154557 2.476 6.051 10.218 -2.0657 0.8370 -0.3525 31016TIP3 H254558 2.430 5.918 10.164 1.8911 -1.0978 0.6315 31017TIP3 OH254559 1.216 0.544 2.304 -0.0772 0.1704 -0.3191 31017TIP3 H154560 1.142 0.485 2.302 0.1278 -0.2472 1.9920 31017TIP3 H254561 1.184 0.624 2.263 -1.2458 -0.5793 -0.9154 31018TIP3 OH254562 7.869 10.446 10.976 0.1753 0.2523 -0.4903 31018TIP3 H154563 7.935 10.476 11.039 -0.6141 0.5805 0.1904 31018TIP3 H254564 7.920 10.420 10.899 1.0931 0.5730 -0.0063 31019TIP3 OH254565 5.019 2.500 3.279 -0.1606 -0.4809 0.2576 31019TIP3 H154566 5.072 2.580 3.283 0.8024 -1.0214 -0.9515 31019TIP3 H254567 4.940 2.527 3.232 -0.3961 0.0231 0.9184 31020TIP3 OH254568 8.232 3.015 2.193 -0.0429 0.3709 -0.4292 31020TIP3 H154569 8.303 3.078 2.211 0.0695 0.2693 -0.5142 31020TIP3 H254570 8.262 2.933 2.232 0.9979 -0.3240 -2.5024 31021TIP3 OH254571 7.076 10.823 2.265 -0.2699 0.1691 -0.0824 31021TIP3 H154572 7.030 10.846 2.346 -1.5983 1.4954 -1.1594 31021TIP3 H254573 7.109 10.735 2.281 -0.5451 0.3727 1.8814 31022TIP3 OH254574 12.139 8.293 9.747 -0.1898 0.1886 0.4875 31022TIP3 H154575 12.120 8.381 9.779 -1.4047 -0.6432 2.2937 31022TIP3 H254576 0.031 8.257 9.812 -0.7873 -0.7442 0.5479 31023TIP3 OH254577 3.870 0.443 8.348 -0.5685 0.2026 -0.1648 31023TIP3 H154578 3.932 0.516 8.344 1.7876 -1.7311 -1.4889 31023TIP3 H254579 3.863 0.423 8.441 2.8464 -1.0635 -0.0593 31024TIP3 OH254580 9.254 8.962 0.362 -0.1516 -0.6172 -0.1526 31024TIP3 H154581 9.311 8.932 0.433 -1.0668 1.2657 1.5007 31024TIP3 H254582 9.304 9.031 0.318 -0.8070 0.5254 0.8331 31025TIP3 OH254583 10.818 7.798 7.309 -0.3231 -0.4335 -0.1441 31025TIP3 H154584 10.727 7.795 7.338 -0.1069 -3.5041 0.6245 31025TIP3 H254585 10.813 7.797 7.213 -1.1336 -1.1909 -0.1063 31026TIP3 OH254586 1.004 8.288 0.645 0.3015 -0.3994 -0.2956 31026TIP3 H154587 0.946 8.248 0.710 -0.4290 0.1908 -0.5792 31026TIP3 H254588 1.049 8.357 0.693 0.6295 -0.7257 -0.1273 31027TIP3 OH254589 4.457 2.670 9.679 -0.8076 0.4213 -0.0402 31027TIP3 H154590 4.544 2.630 9.676 -0.2303 1.6652 -0.5806 31027TIP3 H254591 4.407 2.614 9.739 -0.5330 -2.0198 -1.9353 31028TIP3 OH254592 0.625 4.860 8.096 0.1528 0.0901 -0.4524 31028TIP3 H154593 0.622 4.943 8.048 1.2369 0.4211 0.0178 31028TIP3 H254594 0.545 4.861 8.150 0.8225 1.4996 0.5971 31029TIP3 OH254595 4.837 3.210 1.574 0.6367 -0.7803 0.2373 31029TIP3 H154596 4.766 3.146 1.571 1.9208 -2.2496 0.3586 31029TIP3 H254597 4.816 3.265 1.649 -1.9183 0.7368 -1.4183 31030TIP3 OH254598 3.512 4.068 2.044 0.4910 -0.2572 0.3204 31030TIP3 H154599 3.432 4.119 2.058 -0.0488 -0.6847 -1.0240 31030TIP3 H254600 3.555 4.109 1.970 1.5351 -0.0412 1.0279 31031TIP3 OH254601 3.647 2.616 10.938 0.5499 -0.4372 0.1581 31031TIP3 H154602 3.681 2.705 10.935 -0.6127 0.0841 1.4148 31031TIP3 H254603 3.604 2.604 10.853 0.7976 0.1594 -0.0561 31032TIP3 OH254604 5.346 4.330 2.408 -0.0117 -0.1983 -0.7522 31032TIP3 H154605 5.405 4.371 2.471 -1.3332 1.4812 -0.5436 31032TIP3 H254606 5.396 4.328 2.326 -0.1696 2.8344 -1.0415 31033TIP3 OH254607 5.233 7.367 0.866 0.0676 -0.2627 -0.8013 31033TIP3 H154608 5.261 7.289 0.914 1.4312 -0.9000 -2.5368 31033TIP3 H254609 5.247 7.346 0.774 -2.0709 1.0662 -1.5115 31034TIP3 OH254610 5.563 8.945 7.370 -0.3535 0.9394 0.5905 31034TIP3 H154611 5.557 8.970 7.277 -0.4278 2.8327 1.0746 31034TIP3 H254612 5.475 8.916 7.392 -0.1104 -0.4766 -0.1547 31035TIP3 OH254613 9.693 12.038 1.559 0.3323 -0.1574 0.6610 31035TIP3 H154614 9.666 11.947 1.575 2.5157 -1.2517 -1.2665 31035TIP3 H254615 9.611 12.087 1.556 -1.0311 -2.3152 0.2959 31036TIP3 OH254616 9.993 8.746 7.107 0.4059 0.3657 -0.8434 31036TIP3 H154617 9.907 8.745 7.150 0.3671 0.7586 -0.9025 31036TIP3 H254618 10.015 8.654 7.094 0.4376 0.2303 0.0623 31037TIP3 OH254619 4.405 7.876 8.564 0.5797 0.4421 -0.0877 31037TIP3 H154620 4.369 7.796 8.604 -0.2065 0.7267 -0.2087 31037TIP3 H254621 4.500 7.868 8.576 0.5524 -0.7356 -0.5179 31038TIP3 OH254622 7.943 4.952 9.748 -1.0097 -0.1898 -0.0804 31038TIP3 H154623 7.919 5.045 9.747 -0.7941 -0.1354 -0.3251 31038TIP3 H254624 8.034 4.952 9.779 -0.2275 -0.1270 -2.1817 31039TIP3 OH254625 11.576 6.413 7.955 0.2346 0.9707 0.9119 31039TIP3 H154626 11.671 6.400 7.957 0.1356 -0.2250 -0.3608 31039TIP3 H254627 11.540 6.327 7.976 -0.5115 0.3559 -2.3062 31040TIP3 OH254628 11.434 1.539 2.341 0.6114 -0.9367 -0.0344 31040TIP3 H154629 11.503 1.605 2.343 0.6988 -1.0421 0.7217 31040TIP3 H254630 11.353 1.589 2.330 0.5346 -0.5591 1.8548 31041TIP3 OH254631 3.222 4.769 8.641 0.6925 -0.5957 -0.2537 31041TIP3 H154632 3.183 4.724 8.715 -1.8810 0.2507 -1.0077 31041TIP3 H254633 3.227 4.702 8.572 -0.3135 -0.4789 -0.4420 31042TIP3 OH254634 11.441 6.010 2.021 0.1162 0.0468 0.5672 31042TIP3 H154635 11.505 6.058 2.073 1.6081 -1.9300 0.6797 31042TIP3 H254636 11.448 6.046 1.933 0.7834 0.4230 0.7721 31043TIP3 OH254637 3.306 0.424 7.725 -0.2581 0.1117 0.6437 31043TIP3 H154638 3.396 0.404 7.751 0.1844 -0.5747 -1.2510 31043TIP3 H254639 3.306 0.417 7.630 -1.7662 2.4449 0.3714 31044TIP3 OH254640 9.243 0.569 1.042 0.1322 -0.1256 -0.1928 31044TIP3 H154641 9.299 0.640 1.073 1.2839 -1.4294 0.8712 31044TIP3 H254642 9.258 0.498 1.105 -2.3265 -0.7176 -0.2014 31045TIP3 OH254643 1.796 1.244 9.621 -0.3245 -1.0572 -0.7995 31045TIP3 H154644 1.757 1.188 9.553 -1.9569 -0.0208 -0.7870 31045TIP3 H254645 1.886 1.257 9.593 -0.6466 -1.5946 -2.1611 31046TIP3 OH254646 2.380 7.581 0.947 0.8738 -0.0656 0.3182 31046TIP3 H154647 2.469 7.585 0.982 0.7800 -2.0002 0.8910 31046TIP3 H254648 2.370 7.492 0.915 -1.2912 -0.3185 1.4808 31047TIP3 OH254649 3.025 7.670 8.602 0.5927 0.4990 0.0106 31047TIP3 H154650 2.982 7.643 8.521 0.7496 -1.7292 0.5874 31047TIP3 H254651 2.955 7.709 8.654 -0.2319 -0.8983 -0.0061 31048TIP3 OH254652 5.800 6.774 0.930 -0.3549 -0.2049 0.2021 31048TIP3 H154653 5.768 6.860 0.904 2.3347 0.7438 -0.2706 31048TIP3 H254654 5.721 6.725 0.953 -1.9088 2.7547 1.7737 31049TIP3 OH254655 3.421 11.412 2.295 -0.1375 0.0951 -0.3002 31049TIP3 H154656 3.382 11.455 2.220 -0.5559 -0.1017 -0.1991 31049TIP3 H254657 3.468 11.337 2.259 0.5794 0.6199 -0.4745 31050TIP3 OH254658 8.714 9.795 0.066 -0.7259 0.1562 -0.3222 31050TIP3 H154659 8.761 9.714 0.088 -1.4272 -0.4928 -1.1327 31050TIP3 H254660 8.712 9.844 0.148 -0.8947 -0.9652 0.3732 31051TIP3 OH254661 4.030 4.044 10.243 0.1997 0.1716 -0.3979 31051TIP3 H154662 3.946 4.006 10.271 0.3439 -2.0941 -2.6849 31051TIP3 H254663 4.007 4.133 10.215 -0.7318 0.8659 2.2489 31052TIP3 OH254664 11.626 0.310 1.523 0.4590 0.1770 -0.3131 31052TIP3 H154665 11.720 0.303 1.508 0.9813 0.1323 2.4876 31052TIP3 H254666 11.618 0.355 1.607 -1.9745 -1.3977 0.4101 31053TIP3 OH254667 6.152 12.070 9.386 -0.2740 -0.2864 0.4537 31053TIP3 H154668 6.240 12.033 9.389 0.2670 1.0030 2.2591 31053TIP3 H254669 6.095 11.995 9.371 0.9491 -1.4873 1.5208 31054TIP3 OH254670 9.124 2.044 11.004 -0.1975 -0.0350 -0.2109 31054TIP3 H154671 9.149 2.120 10.950 -0.5989 1.1181 1.1635 31054TIP3 H254672 9.078 2.082 0.011 -1.4913 -1.7399 -0.0857 31055TIP3 OH254673 1.944 11.950 6.820 -0.4173 0.0420 -0.0486 31055TIP3 H154674 2.007 11.936 6.891 -0.2655 -0.8833 -0.3475 31055TIP3 H254675 1.947 12.044 6.803 1.9033 -0.1528 -0.9826 31056TIP3 OH254676 2.117 0.646 7.493 -0.5786 -0.4432 0.3153 31056TIP3 H154677 2.045 0.641 7.430 -0.7270 1.0653 0.3119 31056TIP3 H254678 2.093 0.718 7.551 0.6183 -0.3303 0.7080 31057TIP3 OH254679 10.987 1.167 8.253 0.4518 -0.0914 0.2117 31057TIP3 H154680 10.894 1.151 8.271 0.8184 0.7867 3.3265 31057TIP3 H254681 11.030 1.084 8.271 0.3605 -0.4523 -1.0810 31058TIP3 OH254682 8.016 11.788 9.420 0.1678 -0.4075 0.6091 31058TIP3 H154683 8.099 11.745 9.438 -1.0132 -2.3896 1.6241 31058TIP3 H254684 7.956 11.717 9.399 -0.9775 1.0755 -1.5348 31059TIP3 OH254685 2.214 3.355 1.254 -0.8245 -0.3327 -0.1280 31059TIP3 H154686 2.123 3.372 1.280 -0.8955 -2.2357 1.0556 31059TIP3 H254687 2.221 3.260 1.252 0.6878 -0.2303 -1.9954 31060TIP3 OH254688 7.975 3.231 1.012 0.3858 0.3811 -0.0369 31060TIP3 H154689 8.020 3.205 0.932 1.6029 -0.4357 0.8768 31060TIP3 H254690 8.001 3.322 1.025 1.6058 -0.0010 0.3398 31061TIP3 OH254691 5.344 0.296 2.271 -0.0324 0.0475 0.6293 31061TIP3 H154692 5.356 0.205 2.297 0.8463 0.2651 1.0223 31061TIP3 H254693 5.270 0.294 2.211 -0.3159 -0.8604 0.9890 31062TIP3 OH254694 9.430 4.788 1.814 0.8619 -0.0277 -0.3129 31062TIP3 H154695 9.486 4.729 1.764 -1.7946 -2.2661 -0.8735 31062TIP3 H254696 9.371 4.827 1.749 1.4201 1.9944 0.3023 31063TIP3 OH254697 6.263 3.906 2.270 0.0780 -0.1618 -0.0679 31063TIP3 H154698 6.216 3.980 2.307 -0.2909 -0.5652 0.2799 31063TIP3 H254699 6.328 3.883 2.337 0.6727 0.2900 -0.4769 31064TIP3 OH254700 8.626 11.102 1.782 -0.4179 0.5267 -0.5660 31064TIP3 H154701 8.675 11.142 1.854 -1.0235 0.1253 0.0759 31064TIP3 H254702 8.634 11.008 1.797 2.0237 0.2681 -2.7320 31065TIP3 OH254703 1.839 2.894 8.910 0.0741 -0.2146 -0.0499 31065TIP3 H154704 1.758 2.850 8.886 -0.3199 0.4482 0.0767 31065TIP3 H254705 1.874 2.928 8.828 1.6793 -2.8580 -0.6078 31066TIP3 OH254706 11.937 1.848 9.656 -0.4163 0.3117 -0.0871 31066TIP3 H154707 11.963 1.844 9.748 -1.7254 -0.6836 0.2706 31066TIP3 H254708 11.904 1.937 9.644 -0.2882 0.4336 0.4157 31067TIP3 OH254709 2.891 6.673 2.878 -0.3228 0.7418 0.1847 31067TIP3 H154710 2.885 6.700 2.969 2.9185 -0.2871 0.8227 31067TIP3 H254711 2.885 6.578 2.880 2.2404 0.4866 -0.2624 31068TIP3 OH254712 1.791 3.328 2.955 0.2646 0.2042 0.2109 31068TIP3 H154713 1.733 3.252 2.954 -0.2814 0.5710 1.4363 31068TIP3 H254714 1.743 3.393 3.007 1.5784 0.6768 0.8644 31069TIP3 OH254715 11.544 8.919 0.059 -0.3177 -0.8039 -0.8779 31069TIP3 H154716 11.582 9.004 0.039 0.8170 -1.0376 0.1604 31069TIP3 H254717 11.454 8.938 0.084 -0.3132 -0.0030 -1.4554 31070TIP3 OH254718 11.225 5.872 2.685 0.3526 0.3157 -0.4964 31070TIP3 H154719 11.163 5.875 2.613 0.3553 -2.0253 -0.6889 31070TIP3 H254720 11.172 5.851 2.762 0.8113 -1.5338 -0.6319 31071TIP3 OH254721 12.140 11.385 1.250 0.4386 -0.2097 0.0656 31071TIP3 H154722 12.145 11.336 1.168 1.1128 0.8765 -0.5669 31071TIP3 H254723 0.053 11.436 1.253 -0.9962 2.2666 -0.2191 31072TIP3 OH254724 10.232 12.088 0.990 0.5318 -0.9891 0.3744 31072TIP3 H154725 10.174 12.013 0.998 0.1261 -0.6187 0.9990 31072TIP3 H254726 10.203 12.148 1.058 0.1565 0.2082 -0.8111 31073TIP3 OH254727 7.649 0.537 3.538 0.0573 0.0664 0.0338 31073TIP3 H154728 7.720 0.484 3.576 -0.3444 -1.3973 -1.1583 31073TIP3 H254729 7.580 0.474 3.518 -0.5075 1.0591 -1.3034 31074TIP3 OH254730 1.295 0.207 8.355 -0.8538 -0.1742 0.1673 31074TIP3 H154731 1.235 0.168 8.419 0.2696 -1.0042 0.7583 31074TIP3 H254732 1.379 0.165 8.372 -0.1614 0.7274 -0.8437 31075TIP3 OH254733 10.328 11.787 10.963 0.3786 -0.5083 0.0085 31075TIP3 H154734 10.391 11.723 10.929 -0.9689 -1.4555 -0.7926 31075TIP3 H254735 10.244 11.743 10.958 -0.1403 -0.0772 3.1037 31076TIP3 OH254736 6.270 11.830 8.297 -0.3706 0.3283 -0.1400 31076TIP3 H154737 6.241 11.882 8.223 -0.2874 1.0697 0.3413 31076TIP3 H254738 6.230 11.871 8.374 2.0574 1.5543 0.5850 31077TIP3 OH254739 3.979 7.973 8.863 -0.3052 -0.4357 0.1037 31077TIP3 H154740 3.915 8.044 8.862 -0.4863 -0.5930 0.3151 31077TIP3 H254741 4.055 8.007 8.816 -0.1077 0.1561 0.8425 31078TIP3 OH254742 4.461 10.742 2.919 -0.1068 -0.1420 0.1554 31078TIP3 H154743 4.501 10.792 2.991 0.6372 -2.0118 1.1005 31078TIP3 H254744 4.372 10.777 2.912 0.4884 1.5297 0.5356 31079TIP3 OH254745 4.582 4.123 9.807 -0.3977 -0.9161 0.0745 31079TIP3 H154746 4.561 4.202 9.857 -2.2412 -0.6518 -0.9953 31079TIP3 H254747 4.668 4.096 9.838 -0.7306 0.1939 2.1285 31080TIP3 OH254748 4.519 11.905 4.015 0.2270 -0.7220 0.1500 31080TIP3 H154749 4.535 11.864 4.100 0.3646 0.5855 0.7838 31080TIP3 H254750 4.534 11.998 4.030 -2.4109 -0.0686 -0.6012 31081TIP3 OH254751 9.513 4.823 0.651 -0.3434 0.0738 0.1276 31081TIP3 H154752 9.432 4.850 0.694 -0.9798 0.3230 -1.1609 31081TIP3 H254753 9.556 4.905 0.628 -0.9937 0.0226 -1.4443 31082TIP3 OH254754 0.346 2.702 2.463 -0.1569 -0.8480 0.5199 31082TIP3 H154755 0.413 2.768 2.450 -0.7558 0.1020 1.9816 31082TIP3 H254756 0.275 2.727 2.403 0.4048 -1.3440 -0.3772 31083TIP3 OH254757 2.273 4.189 7.441 -0.8991 0.2020 0.0103 31083TIP3 H154758 2.324 4.223 7.514 -1.0222 -0.1920 0.2792 31083TIP3 H254759 2.253 4.099 7.465 -1.3326 0.2127 -0.2985 31084TIP3 OH254760 4.162 8.948 0.135 -0.5280 -0.0280 0.2605 31084TIP3 H154761 4.210 8.872 0.103 -0.9428 0.0022 -0.4607 31084TIP3 H254762 4.227 8.999 0.183 -0.0099 -0.3349 -0.1008 31085TIP3 OH254763 2.894 1.309 3.368 0.1904 -0.3286 -0.4146 31085TIP3 H154764 2.985 1.335 3.357 0.0388 -0.0518 -1.1136 31085TIP3 H254765 2.886 1.285 3.460 0.3545 2.0741 0.2840 31086TIP3 OH254766 3.631 0.624 0.735 0.0746 0.0742 0.0257 31086TIP3 H154767 3.714 0.601 0.694 -0.1492 -1.1000 0.2074 31086TIP3 H254768 3.633 0.720 0.740 1.7464 0.0432 0.6905 31087TIP3 OH254769 9.451 7.940 7.944 0.2074 -0.1983 0.3401 31087TIP3 H154770 9.415 8.016 7.897 0.5362 -0.1532 0.1549 31087TIP3 H254771 9.377 7.882 7.956 -0.0025 0.0540 0.2809 31088TIP3 OH254772 9.278 3.443 9.312 0.0506 -0.2677 -0.3294 31088TIP3 H154773 9.251 3.393 9.389 0.0913 0.3926 0.1291 31088TIP3 H254774 9.371 3.426 9.303 0.4697 1.1167 0.9266 31089TIP3 OH254775 6.785 1.744 8.701 -0.2792 -0.3892 -0.1956 31089TIP3 H154776 6.697 1.716 8.675 -0.4318 0.7391 -0.9374 31089TIP3 H254777 6.788 1.837 8.681 1.0823 -0.4018 -0.1355 31090TIP3 OH254778 2.830 5.657 9.177 0.0032 -0.0551 -0.4657 31090TIP3 H154779 2.858 5.703 9.098 -0.1440 1.1486 0.1577 31090TIP3 H254780 2.902 5.597 9.197 1.2441 1.5268 -0.0350 31091TIP3 OH254781 11.340 3.610 2.091 -0.2138 0.2423 0.3193 31091TIP3 H154782 11.388 3.527 2.093 2.0334 1.4912 0.4178 31091TIP3 H254783 11.369 3.653 2.011 -1.7530 0.7513 -0.0029 31092TIP3 OH254784 9.871 6.275 0.335 0.5763 -0.4693 -0.4585 31092TIP3 H154785 9.966 6.269 0.325 0.7541 1.2230 -0.0438 31092TIP3 H254786 9.853 6.239 0.421 1.0902 0.9255 0.2607 31093TIP3 OH254787 0.809 9.502 8.284 0.0620 0.5616 -0.3935 31093TIP3 H154788 0.784 9.415 8.253 0.2293 0.7155 -0.9792 31093TIP3 H254789 0.834 9.549 8.204 1.2571 0.7273 0.0573 31094TIP3 OH254790 11.600 11.688 7.384 0.0545 -0.1991 -0.0489 31094TIP3 H154791 11.618 11.675 7.291 -0.4054 -2.5597 0.1238 31094TIP3 H254792 11.505 11.681 7.392 0.0964 -0.1331 0.6250 31095TIP3 OH254793 9.581 2.301 3.636 0.0177 0.3175 0.3703 31095TIP3 H154794 9.619 2.221 3.673 0.3728 0.1850 -0.2619 31095TIP3 H254795 9.652 2.365 3.639 -0.2954 0.6346 0.9615 31096TIP3 OH254796 4.603 5.957 8.826 -0.3942 -0.4281 0.1659 31096TIP3 H154797 4.558 6.026 8.875 1.8487 0.1748 1.5265 31096TIP3 H254798 4.693 5.989 8.816 0.5965 -2.8862 0.3815 31097TIP3 OH254799 11.950 0.511 2.989 -0.3115 0.2432 -0.4583 31097TIP3 H154800 11.914 0.422 2.989 1.4934 -0.5377 0.3326 31097TIP3 H254801 11.904 0.556 3.059 -1.2568 -0.0437 -0.8814 31098TIP3 OH254802 9.922 11.962 8.457 -0.1627 -0.2136 0.2480 31098TIP3 H154803 9.892 11.981 8.545 -0.0994 2.0214 -0.1522 31098TIP3 H254804 9.849 11.986 8.400 0.1333 -0.7276 -0.3748 31099TIP3 OH254805 9.099 5.416 2.326 0.1469 -0.4943 0.5511 31099TIP3 H154806 9.124 5.449 2.412 0.1504 0.5987 0.1430 31099TIP3 H254807 9.057 5.332 2.344 -2.1281 0.8257 1.8958 31100TIP3 OH254808 1.052 2.539 8.442 -0.1706 -0.3227 -0.1214 31100TIP3 H154809 1.061 2.500 8.529 -2.4274 0.4186 0.5114 31100TIP3 H254810 1.032 2.465 8.385 -2.5346 -0.4513 0.7379 31101TIP3 OH254811 8.365 11.822 9.842 -0.7608 0.5979 -0.1672 31101TIP3 H154812 8.440 11.777 9.881 -1.0730 -0.4372 -0.7083 31101TIP3 H254813 8.369 11.911 9.877 -0.8211 -0.1586 1.9235 31102TIP3 OH254814 4.623 2.131 2.106 0.6426 0.6261 -0.4800 31102TIP3 H154815 4.613 2.081 2.025 1.2964 0.3191 -0.3728 31102TIP3 H254816 4.624 2.223 2.078 -1.2036 0.6460 -0.6201 31103TIP3 OH254817 1.002 8.354 0.995 0.4501 0.1624 -0.1438 31103TIP3 H154818 0.965 8.430 1.039 -0.6923 -0.0526 -0.6932 31103TIP3 H254819 1.051 8.391 0.921 0.3427 0.3922 -0.1007 31104TIP3 OH254820 3.060 10.054 7.668 -0.2085 0.1829 -0.0820 31104TIP3 H154821 3.117 10.031 7.595 -0.5478 1.6136 -0.8450 31104TIP3 H254822 2.985 9.996 7.659 0.8396 -1.3576 0.6273 31105TIP3 OH254823 7.298 10.718 8.402 -0.5645 0.1156 -0.1742 31105TIP3 H154824 7.257 10.804 8.409 -1.2014 -0.0764 -1.2618 31105TIP3 H254825 7.306 10.703 8.308 0.7769 -0.4440 0.0131 31106TIP3 OH254826 1.014 7.652 8.080 0.9831 0.5650 -0.4591 31106TIP3 H154827 0.991 7.676 7.990 -0.2499 -0.1220 -0.3544 31106TIP3 H254828 0.976 7.565 8.092 -0.1082 1.2114 1.1683 31107TIP3 OH254829 9.465 0.038 0.465 -0.0676 0.2585 -0.0673 31107TIP3 H154830 9.389 0.081 0.426 1.0479 0.7221 -1.8410 31107TIP3 H254831 9.503 0.105 0.523 1.1070 1.4571 -2.0803 31108TIP3 OH254832 7.381 2.338 9.607 -0.3270 -0.2963 0.4040 31108TIP3 H154833 7.431 2.270 9.563 -1.1864 -1.5347 1.2680 31108TIP3 H254834 7.400 2.326 9.700 -3.1924 -1.7483 0.9337 31109TIP3 OH254835 6.541 2.414 0.992 -0.5288 0.0723 0.2698 31109TIP3 H154836 6.528 2.339 1.050 -0.2505 0.3250 0.6524 31109TIP3 H254837 6.494 2.390 0.912 -0.6286 -0.4154 0.4744 31110TIP3 OH254838 1.434 8.946 1.029 0.4295 -0.5194 -0.2236 31110TIP3 H154839 1.412 8.853 1.033 -0.0472 -0.3840 0.4275 31110TIP3 H254840 1.363 8.986 0.979 0.6617 -0.5147 -0.5496 31111TIP3 OH254841 6.129 10.912 8.879 0.0948 0.3528 0.0703 31111TIP3 H154842 6.162 10.988 8.927 -0.3582 0.7605 -0.2535 31111TIP3 H254843 6.168 10.920 8.792 -2.8973 2.3483 -1.2244 31112TIP3 OH254844 5.872 9.271 1.717 0.2039 0.3420 0.5056 31112TIP3 H154845 5.866 9.316 1.633 0.5628 0.3526 0.4851 31112TIP3 H254846 5.830 9.331 1.780 -0.2175 0.2585 0.3078 31113TIP3 OH254847 4.965 1.600 10.750 0.0200 -0.2721 0.0352 31113TIP3 H154848 4.984 1.686 10.713 -0.1852 -0.0729 0.3896 31113TIP3 H254849 4.870 1.597 10.756 0.0863 0.1929 1.7007 31114TIP3 OH254850 11.512 9.023 1.527 0.4251 -0.5235 0.5389 31114TIP3 H154851 11.580 8.955 1.528 2.1300 1.0482 3.2327 31114TIP3 H254852 11.537 9.080 1.454 0.4414 -1.3881 -0.1511 31115TIP3 OH254853 8.141 0.148 10.578 0.0977 0.3907 0.0431 31115TIP3 H154854 8.183 0.089 10.516 -0.5117 -0.5925 0.5427 31115TIP3 H254855 8.094 0.090 10.638 -1.3202 1.4097 -0.0240 31116TIP3 OH254856 9.073 3.398 1.755 -0.4005 -0.1499 0.1865 31116TIP3 H154857 9.074 3.304 1.775 0.5886 -0.4977 -1.3044 31116TIP3 H254858 9.135 3.437 1.817 1.3412 -0.9395 -0.9771 31117TIP3 OH254859 10.360 5.652 10.640 -0.0743 0.0802 0.1589 31117TIP3 H154860 10.327 5.644 10.729 0.8302 2.3369 0.7616 31117TIP3 H254861 10.333 5.739 10.612 -0.2967 -0.5490 -1.7951 31118TIP3 OH254862 2.267 1.493 2.316 0.5912 -0.5261 0.2879 31118TIP3 H154863 2.325 1.538 2.254 0.0163 -0.5200 -0.2549 31118TIP3 H254864 2.188 1.548 2.319 0.6715 -0.4468 1.1446 31119TIP3 OH254865 0.683 1.339 2.649 0.1649 0.1320 0.2614 31119TIP3 H154866 0.686 1.275 2.578 0.8155 0.5039 -0.0600 31119TIP3 H254867 0.774 1.368 2.659 0.3884 -1.0996 2.3504 31120TIP3 OH254868 8.357 6.120 7.471 -0.0995 0.2329 0.2590 31120TIP3 H154869 8.283 6.092 7.417 0.5904 0.8684 -1.0647 31120TIP3 H254870 8.425 6.143 7.408 1.6027 -1.2653 1.4646 31121TIP3 OH254871 9.940 0.843 10.414 -0.4369 0.2125 -0.5575 31121TIP3 H154872 10.015 0.804 10.369 -0.2396 0.6909 -0.6487 31121TIP3 H254873 9.892 0.889 10.345 -0.4779 0.4264 -0.3868 31122TIP3 OH254874 10.975 4.463 9.196 -0.1741 0.0726 0.4370 31122TIP3 H154875 10.966 4.546 9.149 -0.3239 -0.2173 -0.0595 31122TIP3 H254876 10.988 4.398 9.127 1.8000 -0.0926 0.9132 31123TIP3 OH254877 1.060 10.695 1.965 -0.3274 0.5568 0.4224 31123TIP3 H154878 1.128 10.637 1.998 0.7435 1.8879 0.6601 31123TIP3 H254879 0.991 10.637 1.933 1.1016 -0.8342 -0.2168 31124TIP3 OH254880 9.935 11.027 9.858 0.0493 -0.1616 -0.1481 31124TIP3 H154881 9.871 11.090 9.824 1.1298 0.4955 -1.0082 31124TIP3 H254882 9.886 10.977 9.924 -0.6130 2.2111 1.3119 31125TIP3 OH254883 6.654 7.785 9.670 0.4306 -0.2165 -0.3038 31125TIP3 H154884 6.685 7.865 9.627 -0.6217 -0.3956 -1.4260 31125TIP3 H254885 6.734 7.739 9.695 1.0802 0.1152 -1.6808 31126TIP3 OH254886 8.650 11.551 1.893 0.4201 0.4967 -0.4713 31126TIP3 H154887 8.634 11.639 1.858 -0.0097 -0.2748 -2.3717 31126TIP3 H254888 8.745 11.545 1.902 0.6764 0.3992 -2.6576 31127TIP3 OH254889 9.281 2.840 1.445 -0.0677 0.3398 0.8157 31127TIP3 H154890 9.354 2.833 1.506 -0.1004 0.7614 0.9069 31127TIP3 H254891 9.317 2.889 1.371 0.1470 -0.6969 0.2150 31128TIP3 OH254892 6.185 3.593 8.910 -0.1415 -0.9043 -0.2668 31128TIP3 H154893 6.268 3.626 8.942 0.4723 -1.1711 -1.5019 31128TIP3 H254894 6.128 3.591 8.986 0.5938 0.4972 0.3489 31129TIP3 OH254895 10.955 7.862 10.044 -0.2055 -0.0033 0.4270 31129TIP3 H154896 10.948 7.880 10.138 1.0759 0.1234 0.5156 31129TIP3 H254897 11.046 7.833 10.032 -0.1681 0.5986 -0.8719 31130TIP3 OH254898 12.129 9.278 2.530 0.1606 -0.3919 0.2588 31130TIP3 H154899 0.003 9.299 2.447 -1.6327 -0.6952 -0.7800 31130TIP3 H254900 12.123 9.183 2.531 1.3697 -0.4732 1.3775 31131TIP3 OH254901 11.498 11.598 9.654 0.2399 -0.5889 0.5989 31131TIP3 H154902 11.505 11.637 9.567 -2.5710 -1.0136 0.0687 31131TIP3 H254903 11.473 11.671 9.711 -0.7851 -0.8027 0.4448 31132TIP3 OH254904 6.714 6.593 1.467 0.5539 0.4503 -0.6670 31132TIP3 H154905 6.739 6.650 1.394 -1.2681 3.2371 0.7346 31132TIP3 H254906 6.795 6.579 1.515 1.1379 1.5493 -1.2782 31133TIP3 OH254907 11.350 5.481 8.096 -0.1817 0.2822 0.2284 31133TIP3 H154908 11.423 5.433 8.056 -0.1674 0.4971 -0.0064 31133TIP3 H254909 11.274 5.459 8.042 -0.2128 0.3723 0.2357 31134TIP3 OH254910 10.738 1.804 7.749 -0.3318 -0.1591 0.0481 31134TIP3 H154911 10.669 1.854 7.792 -0.8154 -0.5269 -0.2886 31134TIP3 H254912 10.761 1.855 7.672 -0.5567 -0.2655 -0.0899 31135TIP3 OH254913 11.976 8.449 10.521 -0.7071 0.6688 0.3665 31135TIP3 H154914 12.003 8.368 10.564 -0.7513 1.4090 1.8314 31135TIP3 H254915 12.045 8.511 10.541 -0.9354 1.1461 -0.3023 31136TIP3 OH254916 11.369 11.177 10.508 -0.2361 -0.2274 -0.8151 31136TIP3 H154917 11.404 11.266 10.505 0.0891 -0.3345 -0.3319 31136TIP3 H254918 11.276 11.187 10.489 -0.9048 0.6192 2.3029 31137TIP3 OH254919 6.774 0.519 10.931 -0.1361 0.0324 0.3846 31137TIP3 H154920 6.738 0.589 10.984 -0.3550 1.4809 -1.5568 31137TIP3 H254921 6.868 0.521 10.949 -0.2192 0.4593 0.7813 31138TIP3 OH254922 10.896 3.680 10.046 -0.0023 0.0547 -0.6116 31138TIP3 H154923 10.928 3.766 10.020 -0.3150 0.4958 0.3948 31138TIP3 H254924 10.804 3.679 10.019 -0.0274 0.0903 -0.5303 31139TIP3 OH254925 6.115 1.670 10.255 -0.1402 -0.0763 0.5850 31139TIP3 H154926 6.106 1.662 10.350 0.9618 -0.6576 0.6573 31139TIP3 H254927 6.208 1.684 10.241 -0.5819 2.5214 -0.2634 31140TIP3 OH254928 6.491 1.934 0.882 0.3340 0.6102 -0.1361 31140TIP3 H154929 6.421 1.972 0.936 0.5037 0.1917 0.3824 31140TIP3 H254930 6.563 1.919 0.943 0.5554 0.1961 -0.4969 31141TIP3 OH254931 8.639 7.818 10.742 0.3147 -0.1288 0.4323 31141TIP3 H154932 8.605 7.756 10.677 -0.9462 0.1441 0.8108 31141TIP3 H254933 8.665 7.894 10.691 -0.3355 -0.0572 0.1990 31142TIP3 OH254934 5.268 1.265 2.739 -0.1404 -0.5721 0.5055 31142TIP3 H154935 5.235 1.270 2.649 0.3077 0.0310 0.3674 31142TIP3 H254936 5.250 1.175 2.765 0.7002 -1.0843 -0.5798 31143TIP3 OH254937 10.284 2.073 9.085 0.3578 -0.4988 0.5783 31143TIP3 H154938 10.258 2.076 9.178 1.0715 -0.7220 0.7919 31143TIP3 H254939 10.278 2.163 9.055 -0.1455 -0.4674 0.7664 31144TIP3 OH254940 0.697 11.307 1.302 0.3785 0.0405 0.5592 31144TIP3 H154941 0.626 11.348 1.254 0.6747 -1.4980 -1.2928 31144TIP3 H254942 0.770 11.368 1.294 0.7291 -0.5973 -1.9014 31145TIP3 OH254943 8.657 2.052 10.866 -0.0795 -0.6790 0.0825 31145TIP3 H154944 8.565 2.079 10.868 -0.7955 -2.7470 -1.0996 31145TIP3 H254945 8.670 2.022 10.776 0.8904 -3.1074 0.9680 31146TIP3 OH254946 3.377 4.806 9.103 -0.9166 -0.0838 0.1577 31146TIP3 H154947 3.439 4.769 9.166 0.5297 -2.2097 -2.3460 31146TIP3 H254948 3.430 4.868 9.052 -2.0684 1.5914 0.8925 31147TIP3 OH254949 11.204 4.515 1.809 0.4350 0.0861 -0.0693 31147TIP3 H154950 11.299 4.529 1.808 0.2676 1.3755 0.3631 31147TIP3 H254951 11.168 4.592 1.765 -0.4674 0.0750 0.6321 31148TIP3 OH254952 1.474 4.808 0.067 -0.3473 -0.1240 0.7194 31148TIP3 H154953 1.411 4.880 0.060 0.3026 0.7520 3.0416 31148TIP3 H254954 1.452 4.765 0.150 1.0348 -0.8573 0.7353 31149TIP3 OH254955 9.543 10.978 3.045 0.2920 -0.4603 0.1819 31149TIP3 H154956 9.593 10.976 3.127 -0.6229 -0.3210 0.7511 31149TIP3 H254957 9.537 11.071 3.024 0.6654 -0.5056 -0.1357 31150TIP3 OH254958 6.372 1.051 10.709 -0.2013 -0.1385 0.0967 31150TIP3 H154959 6.415 1.117 10.654 0.1412 -1.7171 -1.6544 31150TIP3 H254960 6.413 1.060 10.795 0.5677 1.2096 -0.3857 31151TIP3 OH254961 4.278 3.732 2.571 0.7284 0.2263 -0.5614 31151TIP3 H154962 4.332 3.739 2.650 1.6996 -1.0010 -1.0910 31151TIP3 H254963 4.314 3.657 2.523 -1.4507 -0.6503 -0.9512 31152TIP3 OH254964 10.684 5.818 9.669 -0.3900 0.1804 0.0984 31152TIP3 H154965 10.768 5.774 9.657 -1.2114 -1.2299 -0.7189 31152TIP3 H254966 10.706 5.901 9.711 1.3531 -0.3741 0.3434 31153TIP3 OH254967 6.691 5.723 0.245 -0.3151 0.2680 0.1559 31153TIP3 H154968 6.658 5.633 0.249 2.9320 -1.0271 0.7026 31153TIP3 H254969 6.656 5.758 0.163 -1.9422 -1.3422 0.1075 31154TIP3 OH254970 2.776 7.635 9.235 0.6178 -0.3403 -0.1249 31154TIP3 H154971 2.683 7.640 9.260 0.0264 -3.4584 -1.3060 31154TIP3 H254972 2.805 7.550 9.267 2.7425 0.0087 -0.9768 31155TIP3 OH254973 6.512 10.260 1.137 -0.1706 -0.0099 -0.0306 31155TIP3 H154974 6.474 10.337 1.095 2.1122 0.4582 -1.3959 31155TIP3 H254975 6.594 10.290 1.176 0.4119 -1.5746 0.0483 31156TIP3 OH254976 9.343 6.945 1.073 0.4828 0.0470 -0.2766 31156TIP3 H154977 9.296 7.029 1.071 -1.0743 -0.7984 -0.3860 31156TIP3 H254978 9.326 6.910 1.160 -1.8655 -1.7486 -1.3542 31157TIP3 OH254979 2.067 5.699 0.392 -0.3636 0.0945 0.4574 31157TIP3 H154980 2.070 5.792 0.417 -2.0064 0.2452 0.1786 31157TIP3 H254981 2.155 5.666 0.414 -0.6310 0.9972 3.3833 31158TIP3 OH254982 10.847 2.655 9.493 -0.4755 0.3982 -0.0139 31158TIP3 H154983 10.916 2.721 9.501 -0.7748 0.8199 -0.9218 31158TIP3 H254984 10.861 2.599 9.570 -0.7024 1.9406 1.2124 31159TIP3 OH254985 1.178 2.915 8.387 0.2055 -0.0403 -0.1546 31159TIP3 H154986 1.184 2.950 8.476 0.0920 -1.1660 0.3146 31159TIP3 H254987 1.088 2.935 8.360 -0.4835 -1.6019 0.8408 31160TIP3 OH254988 4.215 5.593 3.969 0.6255 0.2167 0.3447 31160TIP3 H154989 4.174 5.664 3.920 -0.1697 1.2319 2.3651 31160TIP3 H254990 4.141 5.543 4.005 1.1627 -1.6514 -0.9758 31161TIP3 OH254991 0.366 3.509 9.841 0.1831 -0.0416 0.0235 31161TIP3 H154992 0.412 3.558 9.773 -1.0698 0.4142 -0.5176 31161TIP3 H254993 0.314 3.445 9.794 -0.8607 0.4132 0.5284 31162TIP3 OH254994 10.627 1.198 9.518 0.1033 0.1083 -0.8347 31162TIP3 H154995 10.571 1.275 9.510 -0.1751 -0.0547 -0.4536 31162TIP3 H254996 10.569 1.128 9.546 0.6491 0.1529 0.4811 31163TIP3 OH254997 2.844 7.809 1.077 -0.2549 -0.5273 -0.0101 31163TIP3 H154998 2.905 7.846 1.140 0.7202 -0.8851 -0.7266 31163TIP3 H254999 2.845 7.871 1.003 -0.9648 -0.3971 0.0755 31164TIP3 OH255000 11.765 8.084 10.687 -0.0950 0.0431 0.1046 31164TIP3 H155001 11.792 7.996 10.712 -0.0479 0.0776 0.1747 31164TIP3 H255002 11.725 8.120 10.766 2.1836 1.0280 0.8711 31165TIP3 OH255003 5.430 11.070 9.778 -0.6766 -0.6939 -0.2958 31165TIP3 H155004 5.511 11.121 9.778 -0.4235 -1.1003 0.0927 31165TIP3 H255005 5.451 10.992 9.726 -0.3728 -1.5015 0.9928 31166TIP3 OH255006 2.534 11.830 0.027 -0.4252 0.2086 -0.4620 31166TIP3 H155007 2.457 11.868 0.070 0.3057 -0.3696 1.4510 31166TIP3 H255008 2.607 11.853 0.084 0.2672 -2.7057 -0.0066 31167TIP3 OH255009 11.226 4.944 3.810 0.4432 -0.2258 -0.0531 31167TIP3 H155010 11.263 5.009 3.870 1.4326 -2.1401 1.5209 31167TIP3 H255011 11.247 4.977 3.723 0.7403 1.6242 0.6684 31168TIP3 OH255012 5.735 10.279 7.543 -0.3358 -0.2371 0.3190 31168TIP3 H155013 5.711 10.325 7.462 0.3582 1.0665 0.8190 31168TIP3 H255014 5.714 10.187 7.526 -2.4737 0.3389 -0.4628 31169TIP3 OH255015 4.956 11.893 0.253 0.3157 0.0622 0.0869 31169TIP3 H155016 5.002 11.976 0.268 1.2389 -0.5337 0.6483 31169TIP3 H255017 4.867 11.910 0.282 0.6026 0.7353 0.6199 31170TIP3 OH255018 6.582 7.891 8.513 -0.0372 -0.4433 -0.0379 31170TIP3 H155019 6.673 7.866 8.529 -0.5369 -1.4546 1.4078 31170TIP3 H255020 6.547 7.819 8.460 -0.0339 -0.1160 -0.4882 31171TIP3 OH255021 1.561 4.982 1.232 -0.3111 0.2529 -0.4444 31171TIP3 H155022 1.574 4.910 1.295 -1.1052 2.4078 2.4219 31171TIP3 H255023 1.648 5.021 1.222 0.1194 -0.9871 -1.9961 31172TIP3 OH255024 5.508 2.151 9.996 0.2171 0.0270 0.4644 31172TIP3 H155025 5.539 2.242 9.993 -2.3534 0.9674 -0.5404 31172TIP3 H255026 5.431 2.151 9.939 -0.4535 -2.5696 1.2688 31173TIP3 OH255027 10.577 9.480 10.709 0.3525 -0.3135 0.1462 31173TIP3 H155028 10.594 9.574 10.717 1.9425 -0.6057 0.3382 31173TIP3 H255029 10.487 9.470 10.741 -0.5208 1.3724 -1.5115 31174TIP3 OH255030 3.833 1.092 9.016 -0.0191 0.3700 -0.0869 31174TIP3 H155031 3.828 1.064 8.925 0.4043 0.0272 -0.0073 31174TIP3 H255032 3.882 1.174 9.013 -2.6429 2.0238 -0.5035 31175TIP3 OH255033 2.069 11.655 1.498 0.0661 0.1026 -0.2980 31175TIP3 H155034 2.001 11.594 1.527 -0.8073 1.3205 0.3037 31175TIP3 H255035 2.129 11.601 1.447 -0.7347 -1.2352 0.1129 31176TIP3 OH255036 12.072 5.267 10.748 -0.3209 0.2923 0.0191 31176TIP3 H155037 12.114 5.243 10.665 1.6137 -1.2045 1.3515 31176TIP3 H255038 12.036 5.185 10.781 -3.1540 1.2817 -0.3653 31177TIP3 OH255039 2.478 7.796 10.479 -0.2971 0.1239 0.3208 31177TIP3 H155040 2.544 7.862 10.503 -0.4793 -0.1315 1.6212 31177TIP3 H255041 2.409 7.806 10.546 -1.3292 0.0206 -0.6898 31178TIP3 OH255042 9.785 0.190 3.175 0.4109 -0.6896 -0.3360 31178TIP3 H155043 9.773 0.228 3.088 2.0686 -2.2775 -1.3214 31178TIP3 H255044 9.860 0.236 3.212 0.8793 -1.2846 -0.5296 31179TIP3 OH255045 6.414 5.438 10.008 0.5680 -0.3101 0.3080 31179TIP3 H155046 6.324 5.431 9.976 0.7972 0.3012 -0.5039 31179TIP3 H255047 6.413 5.514 10.066 0.4665 -0.5939 0.6893 31180TIP3 OH255048 1.601 11.295 9.880 0.2789 1.0005 -0.0752 31180TIP3 H155049 1.587 11.215 9.932 0.2192 0.0985 -1.4131 31180TIP3 H255050 1.513 11.320 9.852 0.5156 -0.0914 -1.9407 31181TIP3 OH255051 3.987 11.165 2.504 -0.7039 0.1270 -0.0665 31181TIP3 H155052 4.055 11.222 2.468 -0.0624 -0.1277 0.7172 31181TIP3 H255053 3.913 11.175 2.444 0.1517 0.1213 -1.1591 31182TIP3 OH255054 6.614 9.871 2.366 0.1368 -0.2421 -0.2869 31182TIP3 H155055 6.526 9.834 2.358 0.1287 -0.0537 -1.2543 31182TIP3 H255056 6.636 9.899 2.277 1.3156 -0.6001 -0.1256 31183TIP3 OH255057 6.148 7.027 2.836 0.2549 -0.1393 0.0540 31183TIP3 H155058 6.053 7.013 2.831 0.1511 0.7059 -0.5043 31183TIP3 H255059 6.163 7.057 2.925 0.2557 -2.0382 0.7343 31184TIP3 OH255060 0.561 1.236 8.632 0.4363 0.1106 0.4322 31184TIP3 H155061 0.554 1.331 8.625 0.5816 0.2716 2.2045 31184TIP3 H255062 0.504 1.203 8.562 -0.7136 1.5067 0.6692 31185TIP3 OH255063 7.535 11.515 8.188 0.0661 0.2988 -0.6055 31185TIP3 H155064 7.592 11.482 8.257 -1.0560 -1.1418 -0.3129 31185TIP3 H255065 7.585 11.586 8.147 0.7682 1.2048 1.6714 31186TIP3 OH255066 9.600 3.789 8.574 0.1778 -0.7880 0.3971 31186TIP3 H155067 9.671 3.750 8.625 0.8869 -2.5280 -1.7834 31186TIP3 H255068 9.531 3.724 8.576 -0.0543 -0.5639 -0.2742 31187TIP3 OH255069 11.703 10.346 10.840 0.0632 -0.7875 -0.3337 31187TIP3 H155070 11.736 10.410 10.903 -1.6325 1.9200 -1.9622 31187TIP3 H255071 11.778 10.290 10.820 1.6839 0.7304 1.1513 31188TIP3 OH255072 7.506 3.637 0.227 -0.1499 0.5179 0.1149 31188TIP3 H155073 7.587 3.593 0.254 0.6530 0.9794 -1.4313 31188TIP3 H255074 7.533 3.725 0.203 -1.2742 0.9545 0.3838 31189TIP3 OH255075 0.964 4.702 2.042 0.8636 0.3989 -0.1538 31189TIP3 H155076 0.960 4.711 1.947 -0.0268 2.6146 0.0411 31189TIP3 H255077 1.013 4.620 2.056 0.5710 -0.2534 -2.4903 31190TIP3 OH255078 1.533 2.190 7.417 -0.5107 0.6332 0.3809 31190TIP3 H155079 1.507 2.127 7.485 -1.1112 0.7519 0.2623 31190TIP3 H255080 1.567 2.136 7.346 -0.3433 0.4828 0.5725 31191TIP3 OH255081 7.815 0.742 10.417 0.2349 -0.0629 0.5448 31191TIP3 H155082 7.899 0.701 10.436 1.4540 2.0977 0.1741 31191TIP3 H255083 7.836 0.835 10.405 -1.2203 -0.0861 -5.2925 31192TIP3 OH255084 3.244 4.308 8.582 0.4066 0.2348 0.1958 31192TIP3 H155085 3.249 4.388 8.530 1.2193 0.4493 0.6024 31192TIP3 H255086 3.255 4.337 8.672 0.6667 -0.3269 0.3485 31193TIP3 OH255087 11.592 9.693 9.544 -0.1327 0.5600 0.4637 31193TIP3 H155088 11.671 9.655 9.584 0.9909 0.3989 -1.7734 31193TIP3 H255089 11.594 9.785 9.570 1.9289 1.0308 -1.1301 31194TIP3 OH255090 7.594 11.378 7.962 -0.3058 0.5494 0.3931 31194TIP3 H155091 7.610 11.447 7.898 -1.6418 0.5956 0.0624 31194TIP3 H255092 7.550 11.424 8.035 0.7167 0.4045 1.1121 31195TIP3 OH255093 8.243 2.248 2.142 0.1898 0.6681 0.1478 31195TIP3 H155094 8.253 2.170 2.197 1.1504 0.9852 0.4532 31195TIP3 H255095 8.331 2.265 2.108 -0.3857 0.4653 -1.5346 31196TIP3 OH255096 9.556 11.927 10.911 0.4004 -0.2564 -0.1640 31196TIP3 H155097 9.579 11.844 10.870 2.0361 0.1606 -0.1968 31196TIP3 H255098 9.641 11.965 10.936 -0.3770 0.8611 0.9045 31197TIP3 OH255099 0.553 11.655 8.085 -0.2687 0.1516 -0.1517 31197TIP3 H155100 0.583 11.573 8.046 0.5461 1.3033 -2.0587 31197TIP3 H255101 0.467 11.671 8.046 0.3797 1.1079 -1.2635 31198TIP3 OH255102 6.163 10.320 2.414 -0.3765 0.3088 -0.6057 31198TIP3 H155103 6.217 10.251 2.451 0.2881 1.0327 -0.2048 31198TIP3 H255104 6.219 10.397 2.413 -1.4454 1.1320 -0.0025 31199TIP3 OH255105 8.141 7.243 10.460 0.1861 0.0054 0.1606 31199TIP3 H155106 8.050 7.214 10.473 -0.7417 2.1375 -1.0956 31199TIP3 H255107 8.176 7.252 10.548 -1.0048 -0.3361 0.6932 31200TIP3 OH255108 9.205 11.950 7.435 0.1663 -0.0902 0.4530 31200TIP3 H155109 9.199 12.044 7.417 0.1238 0.0288 1.0849 31200TIP3 H255110 9.298 11.930 7.421 0.1771 0.0492 0.3196 31201TIP3 OH255111 6.844 4.147 2.199 0.0456 -0.2870 -0.6423 31201TIP3 H155112 6.862 4.159 2.106 -0.6764 0.3565 -0.7133 31201TIP3 H255113 6.928 4.121 2.237 0.3902 -0.3653 -1.4393 31202TIP3 OH255114 1.845 8.676 0.588 0.2337 0.7853 -0.4220 31202TIP3 H155115 1.757 8.639 0.588 0.7888 -0.7320 1.8664 31202TIP3 H255116 1.832 8.769 0.569 -1.7948 0.4934 -0.6735 31203TIP3 OH255117 5.523 1.468 9.399 0.1345 0.2603 -0.2502 31203TIP3 H155118 5.575 1.435 9.472 -0.1087 0.1701 -0.1183 31203TIP3 H255119 5.481 1.547 9.433 -0.1864 0.0728 -0.2129 31204TIP3 OH255120 3.321 2.450 10.857 -0.3018 0.1940 0.1700 31204TIP3 H155121 3.352 2.461 10.947 2.5099 -2.8803 -0.1951 31204TIP3 H255122 3.281 2.363 10.856 -0.8100 0.4097 -1.4243 31205TIP3 OH255123 0.414 7.860 8.770 0.1599 -0.1379 -0.1101 31205TIP3 H155124 0.408 7.934 8.830 -0.9952 -0.9781 0.8657 31205TIP3 H255125 0.349 7.878 8.702 0.8748 0.4065 -0.6628 31206TIP3 OH255126 0.991 4.215 1.094 0.3559 0.7742 -0.4577 31206TIP3 H155127 1.069 4.171 1.061 1.2986 1.2525 0.9914 31206TIP3 H255128 0.923 4.147 1.095 0.9144 0.1933 -1.1754 31207TIP3 OH255129 10.689 2.955 8.109 0.4968 -0.3874 -0.1579 31207TIP3 H155130 10.602 2.995 8.102 -1.0218 -3.1333 1.0132 31207TIP3 H255131 10.697 2.903 8.028 2.1341 1.6090 -1.3561 31208TIP3 OH255132 6.778 6.041 1.908 -0.1452 -0.0223 0.0314 31208TIP3 H155133 6.751 6.018 1.997 -0.1576 1.1651 0.3532 31208TIP3 H255134 6.758 5.963 1.856 0.4100 -0.9528 1.1627 31209TIP3 OH255135 7.686 11.116 2.130 -0.0116 -0.1467 -0.4195 31209TIP3 H155136 7.763 11.132 2.077 -0.1459 1.3375 -0.1951 31209TIP3 H255137 7.715 11.052 2.196 0.8069 -0.1436 -0.7744 31210TIP3 OH255138 0.838 5.986 2.969 0.0539 0.1172 0.3885 31210TIP3 H155139 0.802 5.963 2.883 -0.7170 -0.3108 0.8117 31210TIP3 H255140 0.837 6.082 2.971 1.5826 0.1818 -0.6928 31211TIP3 OH255141 11.723 11.379 2.287 0.3515 0.4682 0.1682 31211TIP3 H155142 11.642 11.414 2.323 -0.0157 0.2407 -0.4270 31211TIP3 H255143 11.761 11.327 2.358 -1.9326 -2.6174 -0.6711 31212TIP3 OH255144 11.625 2.050 10.804 -0.0493 0.1871 0.0039 31212TIP3 H155145 11.556 2.051 10.871 -0.1368 -0.2042 -0.0796 31212TIP3 H255146 11.584 2.088 10.727 -1.2616 -3.0323 -1.0983 31213TIP3 OH255147 5.063 4.717 8.119 0.1560 -0.2445 -0.3511 31213TIP3 H155148 5.113 4.642 8.150 -0.6595 -1.0047 -0.8295 31213TIP3 H255149 5.118 4.793 8.139 0.7110 -0.9133 0.7081 31214TIP3 OH255150 11.042 7.730 3.143 0.3469 0.8604 0.1172 31214TIP3 H155151 11.059 7.741 3.236 0.7702 -0.3378 0.1997 31214TIP3 H255152 10.948 7.715 3.137 0.2087 1.6437 0.2725 31215TIP3 OH255153 7.643 2.153 1.596 0.3652 0.2201 -0.0454 31215TIP3 H155154 7.681 2.239 1.613 0.2934 -0.0428 1.6508 31215TIP3 H255155 7.713 2.103 1.555 1.3041 0.2840 1.4320 31216TIP3 OH255156 1.070 1.631 2.824 -0.8274 0.1563 -0.4073 31216TIP3 H155157 1.106 1.694 2.887 1.3818 -0.3941 -1.0464 31216TIP3 H255158 1.090 1.669 2.738 2.0549 -2.0380 -0.8737 31217TIP3 OH255159 10.986 3.717 1.344 0.0893 -0.4957 0.4529 31217TIP3 H155160 11.058 3.662 1.314 0.4639 0.7598 -1.0855 31217TIP3 H255161 11.019 3.807 1.335 -1.7776 0.1401 -0.7580 31218TIP3 OH255162 11.225 1.211 9.016 0.1679 -0.1960 -0.4126 31218TIP3 H155163 11.179 1.128 9.005 -0.6717 0.1032 0.6431 31218TIP3 H255164 11.312 1.186 9.048 0.8014 -0.7669 -2.4485 31219TIP3 OH255165 5.178 2.734 0.887 0.1585 0.1705 0.3213 31219TIP3 H155166 5.203 2.718 0.978 1.0125 -0.6339 -0.0357 31219TIP3 H255167 5.213 2.659 0.839 2.3430 1.9946 -1.1280 31220TIP3 OH255168 7.727 3.692 4.301 -0.1887 -0.6988 -0.5476 31220TIP3 H155169 7.696 3.721 4.215 -0.2477 -0.4355 -0.4395 31220TIP3 H255170 7.651 3.651 4.341 -0.4659 0.1462 -0.1951 31221TIP3 OH255171 11.057 3.793 8.547 0.1573 0.2582 0.2160 31221TIP3 H155172 11.111 3.732 8.598 1.0337 0.9186 0.1122 31221TIP3 H255173 10.971 3.753 8.545 0.3889 -0.3339 1.2603 31222TIP3 OH255174 8.435 6.409 0.554 0.0085 -0.1821 -0.1129 31222TIP3 H155175 8.388 6.329 0.531 1.5203 -1.0406 -0.4233 31222TIP3 H255176 8.451 6.402 0.648 -0.9226 0.3673 0.0927 31223TIP3 OH255177 3.347 2.335 10.532 0.3970 -0.0051 0.2749 31223TIP3 H155178 3.425 2.295 10.571 1.4548 -2.9809 -4.0824 31223TIP3 H255179 3.277 2.271 10.546 0.8332 -1.2199 -2.3223 31224TIP3 OH255180 2.626 10.766 1.614 -0.3174 -0.0815 1.0591 31224TIP3 H155181 2.579 10.686 1.634 -0.5755 0.0800 1.0942 31224TIP3 H255182 2.689 10.776 1.685 0.4247 -0.8045 0.5203 31225TIP3 OH255183 8.190 3.868 2.860 0.1745 0.0927 -0.1012 31225TIP3 H155184 8.116 3.816 2.829 0.4573 0.9119 -2.3287 31225TIP3 H255185 8.150 3.939 2.910 -0.4909 -0.0517 -0.4170 31226TIP3 OH255186 9.918 9.020 2.258 0.3519 1.0398 -0.2096 31226TIP3 H155187 9.892 9.091 2.200 -1.5609 1.3378 0.9278 31226TIP3 H255188 9.912 9.057 2.346 2.7303 0.4628 0.2641 31227TIP3 OH255189 3.761 1.132 3.375 -0.4368 -0.1676 -0.2874 31227TIP3 H155190 3.801 1.210 3.414 -1.6059 0.2403 0.1444 31227TIP3 H255191 3.800 1.059 3.422 -2.2110 0.3228 2.1563 31228TIP3 OH255192 10.069 2.116 10.321 0.5244 -0.3006 -0.2458 31228TIP3 H155193 9.983 2.144 10.292 1.7222 -0.3656 -4.5752 31228TIP3 H255194 10.080 2.157 10.407 -1.4002 5.1418 -2.1459 31229TIP3 OH255195 3.315 11.456 8.809 -0.0546 0.0611 -0.0991 31229TIP3 H155196 3.256 11.413 8.870 1.7284 -1.0258 0.9701 31229TIP3 H255197 3.323 11.395 8.735 0.1851 -0.0746 0.0382 31230TIP3 OH255198 3.301 3.485 0.090 -1.0253 0.4479 0.2655 31230TIP3 H155199 3.346 3.400 0.088 -0.5954 0.6295 1.5460 31230TIP3 H255200 3.212 3.464 0.118 -1.3164 0.2829 -0.7194 31231TIP3 OH255201 1.789 1.295 3.108 0.0333 -0.5912 -0.1015 31231TIP3 H155202 1.846 1.372 3.101 0.7087 -0.9484 1.0413 31231TIP3 H255203 1.823 1.234 3.043 0.0099 -0.2346 -0.4521 31232TIP3 OH255204 0.690 4.883 7.509 -0.1242 0.5180 -0.0556 31232TIP3 H155205 0.753 4.840 7.452 1.1631 1.3761 0.6529 31232TIP3 H255206 0.741 4.952 7.552 -2.1066 2.9546 -1.3361 31233TIP3 OH255207 6.939 4.579 8.949 0.0392 0.0564 0.4521 31233TIP3 H155208 7.002 4.624 9.004 -0.6789 1.2280 0.3481 31233TIP3 H255209 6.855 4.620 8.969 -0.3044 0.2300 -1.1798 31234TIP3 OH255210 7.190 0.647 9.472 0.4970 0.1540 0.2026 31234TIP3 H155211 7.278 0.671 9.444 0.1560 1.3975 0.1545 31234TIP3 H255212 7.184 0.677 9.562 1.0852 -2.5491 1.2603 31235TIP3 OH255213 4.834 1.168 2.259 0.4334 0.9625 -0.1308 31235TIP3 H155214 4.834 1.186 2.353 0.2106 -0.5450 0.1819 31235TIP3 H255215 4.747 1.132 2.242 1.0077 -0.2595 -0.5968 31236TIP3 OH255216 6.932 11.141 9.471 -0.6239 0.1788 -0.5196 31236TIP3 H155217 6.927 11.087 9.393 -1.3286 0.8495 -0.9497 31236TIP3 H255218 6.959 11.227 9.440 -0.4842 0.3381 0.0270 31237TIP3 OH255219 12.039 1.899 9.931 -0.0514 0.0468 0.5650 31237TIP3 H155220 12.130 1.913 9.957 -0.5398 1.1495 1.8022 31237TIP3 H255221 11.997 1.863 10.009 -0.2700 -2.4392 -0.6022 31238TIP3 OH255222 7.824 4.167 9.586 0.4848 -0.4029 -0.2333 31238TIP3 H155223 7.831 4.262 9.576 -1.4196 -0.1942 -0.0931 31238TIP3 H255224 7.901 4.142 9.637 0.8606 1.1084 0.0045 31239TIP3 OH255225 5.769 11.513 9.397 -0.1811 -0.6339 0.3873 31239TIP3 H155226 5.800 11.503 9.307 -0.3634 1.1299 0.0801 31239TIP3 H255227 5.742 11.425 9.424 -0.2885 -1.1613 -1.3320 31240TIP3 OH255228 1.822 6.731 8.547 -0.5450 0.3563 -0.3787 31240TIP3 H155229 1.743 6.678 8.562 0.1708 -1.0558 -1.3125 31240TIP3 H255230 1.859 6.696 8.466 1.9690 -0.2129 0.8988 31241TIP3 OH255231 1.048 8.145 1.479 -0.5411 0.0973 0.4277 31241TIP3 H155232 1.017 8.117 1.393 -0.0630 -1.2066 0.6613 31241TIP3 H255233 0.980 8.116 1.540 0.0312 -0.7103 0.6895 31242TIP3 OH255234 10.707 5.487 2.422 -0.3848 -0.1059 0.3063 31242TIP3 H155235 10.799 5.486 2.396 -0.5156 1.7259 -0.3961 31242TIP3 H255236 10.662 5.529 2.349 -1.6560 -0.1556 1.0287 31243TIP3 OH255237 7.636 4.748 7.855 0.1606 0.3740 -0.0267 31243TIP3 H155238 7.650 4.822 7.797 2.9940 -1.1680 -1.5274 31243TIP3 H255239 7.660 4.671 7.802 -0.8626 -1.4769 2.0146 31244TIP3 OH255240 9.430 6.403 1.572 -0.0285 -0.2174 0.3295 31244TIP3 H155241 9.393 6.416 1.484 -0.9399 0.2819 0.7804 31244TIP3 H255242 9.515 6.362 1.555 0.7267 1.6944 -0.9023 31245TIP3 OH255243 3.176 9.023 1.045 0.0803 0.5888 0.1213 31245TIP3 H155244 3.255 8.980 1.077 -0.8543 0.1214 1.9080 31245TIP3 H255245 3.107 8.994 1.104 -1.7216 -0.0924 -2.1882 31246TIP3 OH255246 6.188 11.407 0.363 -0.3278 0.3090 -0.2450 31246TIP3 H155247 6.153 11.346 0.428 -0.5498 1.0349 0.3358 31246TIP3 H255248 6.225 11.478 0.416 2.0198 -0.3950 -0.8143 31247TIP3 OH255249 1.381 7.220 3.600 -0.6877 0.3818 0.5233 31247TIP3 H155250 1.404 7.265 3.682 0.2438 -1.2459 1.2050 31247TIP3 H255251 1.314 7.276 3.560 -0.4732 1.7082 1.9207 31248TIP3 OH255252 8.297 8.481 1.616 1.0883 -0.7038 0.1614 31248TIP3 H155253 8.360 8.422 1.575 0.9208 -0.0929 -0.9949 31248TIP3 H255254 8.218 8.473 1.563 0.1713 -1.4245 1.5628 31249TIP3 OH255255 11.903 9.503 0.518 -0.2203 -0.7122 0.2683 31249TIP3 H155256 11.852 9.578 0.547 0.2635 0.1065 -0.9323 31249TIP3 H255257 11.917 9.451 0.597 -2.3734 -0.6487 0.7430 31250TIP3 OH255258 0.192 1.817 10.940 0.2227 -0.9669 0.1611 31250TIP3 H155259 0.263 1.855 10.890 0.2675 -1.9317 -0.5436 31250TIP3 H255260 0.234 1.782 11.019 1.0757 -3.8386 -1.3952 31251TIP3 OH255261 10.649 8.000 9.378 -0.5942 0.1616 -0.2222 31251TIP3 H155262 10.605 8.084 9.384 1.0226 0.9532 1.4090 31251TIP3 H255263 10.592 7.939 9.425 -1.6092 0.3698 -1.1381 31252TIP3 OH255264 7.356 6.155 10.034 -0.0992 0.3569 -0.3318 31252TIP3 H155265 7.418 6.102 10.084 -0.1240 1.3736 0.8423 31252TIP3 H255266 7.376 6.137 9.942 0.2854 -1.1890 0.0283 31253TIP3 OH255267 6.629 9.987 2.086 0.1631 -0.3405 0.4321 31253TIP3 H155268 6.668 10.064 2.126 1.3498 -1.4190 1.4373 31253TIP3 H255269 6.544 10.017 2.054 1.1247 1.6800 -0.3756 31254TIP3 OH255270 11.945 7.871 9.474 0.3703 0.0929 -0.6439 31254TIP3 H155271 11.874 7.860 9.538 -0.0443 -3.0695 -1.4981 31254TIP3 H255272 12.010 7.806 9.499 2.0100 1.4588 -1.2008 31255TIP3 OH255273 10.092 9.686 8.290 0.2124 0.2940 -0.1872 31255TIP3 H155274 10.155 9.635 8.340 -0.0145 0.6714 0.5035 31255TIP3 H255275 10.020 9.625 8.273 1.0219 -0.3212 -1.5297 31256TIP3 OH255276 2.202 11.729 9.077 -0.1573 0.2562 -0.0620 31256TIP3 H155277 2.214 11.820 9.102 0.4809 -0.4730 2.6192 31256TIP3 H255278 2.218 11.727 8.983 -0.8888 2.9932 -0.3096 31257TIP3 OH255279 5.177 10.350 2.905 -0.9944 0.6275 -0.1184 31257TIP3 H155280 5.116 10.280 2.926 -2.6220 1.5971 -1.3419 31257TIP3 H255281 5.252 10.336 2.963 -1.4315 -1.8712 -0.0777 31258TIP3 OH255282 11.994 6.589 7.202 0.9606 -0.6943 -0.4051 31258TIP3 H155283 11.957 6.615 7.117 -0.0970 -1.1806 -0.1091 31258TIP3 H255284 12.088 6.602 7.192 0.7082 0.8221 -1.1094 31259TIP3 OH255285 9.374 7.709 1.389 -0.0241 -0.1252 -0.1111 31259TIP3 H155286 9.458 7.667 1.372 0.1682 0.5425 -0.8417 31259TIP3 H255287 9.310 7.638 1.376 0.4489 -0.7940 1.0798 31260TIP3 OH255288 12.048 7.877 8.132 0.1696 0.2472 0.2878 31260TIP3 H155289 12.023 7.875 8.039 -0.4113 0.1061 0.4442 31260TIP3 H255290 11.974 7.917 8.176 1.0346 1.6577 0.5262 31261TIP3 OH255291 4.472 10.630 3.367 0.0673 0.4006 -0.0432 31261TIP3 H155292 4.383 10.626 3.401 -0.6091 0.1075 -1.7193 31261TIP3 H255293 4.510 10.545 3.388 0.7286 1.2550 2.5350 31262TIP3 OH255294 9.660 4.919 8.319 0.1568 -0.0141 0.5767 31262TIP3 H155295 9.684 4.842 8.267 -0.0680 0.4168 -0.1668 31262TIP3 H255296 9.568 4.904 8.342 0.8427 -1.3387 2.8633 31263TIP3 OH255297 6.591 0.858 8.293 0.0743 -0.4599 0.2205 31263TIP3 H155298 6.595 0.932 8.352 -0.5265 -0.6711 0.5350 31263TIP3 H255299 6.567 0.896 8.208 0.0984 -0.2540 0.3068 31264TIP3 OH255300 6.030 10.443 9.633 0.1360 0.0665 -0.1038 31264TIP3 H155301 6.032 10.506 9.705 2.0410 -2.2242 2.0230 31264TIP3 H255302 5.957 10.385 9.654 1.3018 -1.2005 0.6095 31265TIP3 OH255303 2.705 7.862 2.276 -0.7371 -0.0029 -0.3339 31265TIP3 H155304 2.745 7.948 2.262 -0.1406 0.0748 1.6046 31265TIP3 H255305 2.778 7.801 2.273 -1.2818 -0.6444 -2.7725 31266TIP3 OH255306 10.263 10.667 1.698 0.6275 -0.8161 0.6989 31266TIP3 H155307 10.179 10.623 1.688 0.6273 -0.6612 -0.0124 31266TIP3 H255308 10.241 10.760 1.700 0.9961 -0.5252 -2.7845 31267TIP3 OH255309 8.360 4.860 2.169 -0.3885 0.1242 -0.1750 31267TIP3 H155310 8.431 4.886 2.228 -0.0359 0.9425 -0.9449 31267TIP3 H255311 8.298 4.933 2.171 -0.5402 0.0114 -0.5536 31268TIP3 OH255312 8.157 2.855 1.413 -0.5524 -0.1481 0.0975 31268TIP3 H155313 8.198 2.848 1.326 1.9220 0.4536 1.1263 31268TIP3 H255314 8.215 2.804 1.470 -0.6358 1.6168 1.8448 31269TIP3 OH255315 0.956 1.262 2.710 -0.0416 -0.5742 0.0709 31269TIP3 H155316 0.886 1.197 2.718 -0.6212 0.2132 2.2590 31269TIP3 H255317 1.036 1.214 2.732 -0.0421 -1.1758 -1.1604 31270TIP3 OH255318 11.494 2.011 4.023 -0.0083 -0.3375 0.1562 31270TIP3 H155319 11.555 1.943 3.995 2.3204 1.0975 1.4592 31270TIP3 H255320 11.451 1.974 4.100 0.7441 -0.6026 0.4604 31271TIP3 OH255321 11.938 9.249 10.377 0.1424 0.3723 0.3138 31271TIP3 H155322 11.889 9.178 10.419 2.5624 -0.7442 1.5023 31271TIP3 H255323 11.984 9.207 10.305 -2.6697 1.9640 -2.6279 31272TIP3 OH255324 0.685 5.224 1.544 0.5230 -0.5508 -0.3530 31272TIP3 H155325 0.766 5.199 1.500 0.5307 -0.9002 -0.1487 31272TIP3 H255326 0.709 5.299 1.598 0.7181 -0.6725 -0.2697 31273TIP3 OH255327 0.093 3.276 3.472 0.4437 -0.3607 0.4134 31273TIP3 H155328 0.153 3.332 3.423 -0.0356 1.3324 1.7007 31273TIP3 H255329 0.035 3.336 3.518 -0.7361 -1.9326 1.0766 31274TIP3 OH255330 0.863 9.977 2.656 -0.4100 -0.3367 -0.6273 31274TIP3 H155331 0.948 10.004 2.621 0.5132 -2.9965 -0.7001 31274TIP3 H255332 0.820 9.933 2.583 -0.3383 -2.0411 0.2926 31275TIP3 OH255333 7.193 3.560 9.365 -0.1505 0.3048 -0.1677 31275TIP3 H155334 7.114 3.505 9.368 0.4269 -0.4990 2.3670 31275TIP3 H255335 7.168 3.633 9.308 -2.1373 -0.7680 -0.7995 31276TIP3 OH255336 5.013 7.464 10.169 -0.4185 -0.1275 0.2249 31276TIP3 H155337 5.082 7.424 10.221 -1.0501 -1.4750 0.0643 31276TIP3 H255338 5.059 7.523 10.109 0.4299 0.3156 1.2751 31277TIP3 OH255339 10.337 1.392 8.795 0.1935 -0.1848 -0.1211 31277TIP3 H155340 10.326 1.487 8.805 1.3581 0.1398 -1.5133 31277TIP3 H255341 10.288 1.371 8.715 3.2767 0.0515 -2.2598 31278TIP3 OH255342 6.696 8.757 0.223 0.1019 0.0364 0.2850 31278TIP3 H155343 6.637 8.832 0.223 0.2286 0.1967 2.5156 31278TIP3 H255344 6.783 8.795 0.238 0.0642 -0.5468 2.2848 31279TIP3 OH255345 8.775 4.852 8.040 -0.0761 -0.7957 0.0837 31279TIP3 H155346 8.869 4.851 8.022 -0.2507 -0.3669 -0.9214 31279TIP3 H255347 8.734 4.855 7.953 -0.9642 1.6230 0.5250 31280TIP3 OH255348 9.669 10.596 0.433 0.1033 0.2872 -0.5840 31280TIP3 H155349 9.668 10.501 0.439 0.7904 0.2854 -0.3695 31280TIP3 H255350 9.663 10.614 0.339 -1.1424 0.0680 -0.5590 31281TIP3 OH255351 9.837 3.752 1.403 -0.3364 0.3143 -0.0661 31281TIP3 H155352 9.900 3.682 1.418 -0.4174 0.0317 -0.9703 31281TIP3 H255353 9.797 3.730 1.319 -0.0837 1.6554 -0.5648 31282TIP3 OH255354 2.098 1.512 0.315 -0.4526 -0.7229 0.2884 31282TIP3 H155355 2.021 1.493 0.369 -0.1239 -0.3892 0.8837 31282TIP3 H255356 2.105 1.608 0.316 0.4071 -0.7809 0.8731 31283TIP3 OH255357 10.543 2.937 2.832 -0.4795 -0.4745 -0.4252 31283TIP3 H155358 10.501 2.980 2.906 2.1227 2.4684 -0.4704 31283TIP3 H255359 10.619 2.892 2.870 -0.3725 -0.8125 -1.0215 31284TIP3 OH255360 8.241 3.249 9.617 -0.5957 0.0131 -0.0235 31284TIP3 H155361 8.179 3.311 9.578 -1.3972 -2.2982 -2.7180 31284TIP3 H255362 8.187 3.179 9.652 0.3725 -0.2510 1.0079 31285TIP3 OH255363 1.002 8.500 2.210 0.3113 -0.4677 -0.1521 31285TIP3 H155364 1.096 8.515 2.210 0.4876 -1.4371 0.7074 31285TIP3 H255365 0.964 8.587 2.194 1.3363 0.0063 -0.1133 31286TIP3 OH255366 11.283 3.113 7.181 0.1007 -1.0828 0.4804 31286TIP3 H155367 11.349 3.173 7.147 -0.5452 -1.2578 -1.1726 31286TIP3 H255368 11.294 3.117 7.276 0.4182 1.2674 0.4212 31287TIP3 OH255369 11.362 3.447 0.299 -0.4671 0.3420 -0.1425 31287TIP3 H155370 11.415 3.400 0.235 1.2416 1.2543 0.5538 31287TIP3 H255371 11.327 3.522 0.252 -1.1835 -0.2547 -0.5974 31288TIP3 OH255372 0.000 10.666 2.559 0.1666 -0.0571 -0.3800 31288TIP3 H155373 0.041 10.601 2.502 -0.3863 0.8998 -1.9135 31288TIP3 H255374 12.081 10.631 2.577 0.8605 -1.1040 1.2150 31289TIP3 OH255375 7.759 4.181 3.757 -0.3543 -0.3441 -0.0631 31289TIP3 H155376 7.854 4.194 3.762 -0.7122 2.4376 1.7538 31289TIP3 H255377 7.732 4.227 3.678 -0.1750 -1.8182 -1.0292 31290TIP3 OH255378 8.679 8.084 1.553 -0.0475 -0.6047 -0.0988 31290TIP3 H155379 8.619 8.157 1.570 -1.9639 -1.8261 -1.1853 31290TIP3 H255380 8.767 8.122 1.562 -0.9542 1.9325 -1.0546 31291TIP3 OH255381 2.667 11.059 1.169 -0.6190 -0.7794 -0.1232 31291TIP3 H155382 2.758 11.034 1.178 -0.7486 -1.2093 0.0117 31291TIP3 H255383 2.656 11.076 1.075 -0.2037 0.0663 -0.0249 31292TIP3 OH255384 1.329 8.396 0.997 0.4478 0.4125 0.5890 31292TIP3 H155385 1.295 8.413 0.909 -0.5414 1.3679 1.1108 31292TIP3 H255386 1.424 8.399 0.988 0.3498 1.3642 -0.2996 31293TIP3 OH255387 8.317 2.100 9.011 0.3105 -0.1367 -0.5793 31293TIP3 H155388 8.319 2.190 9.043 -2.6664 0.1529 -0.9517 31293TIP3 H255389 8.357 2.105 8.924 0.7567 0.6903 -0.3345 31294TIP3 OH255390 6.768 2.671 9.413 -0.1388 0.2782 -0.0891 31294TIP3 H155391 6.676 2.675 9.442 -0.5631 -1.4160 -1.0541 31294TIP3 H255392 6.763 2.632 9.326 1.5804 -0.7680 0.2517 31295TIP3 OH255393 8.694 4.986 2.742 0.5251 -0.3060 -0.1716 31295TIP3 H155394 8.599 4.985 2.753 0.5861 0.6747 0.5813 31295TIP3 H255395 8.708 5.039 2.663 0.4597 0.1541 0.1156 31296TIP3 OH255396 4.311 9.469 0.578 -0.0842 0.2636 0.2026 31296TIP3 H155397 4.316 9.491 0.485 -2.5731 1.1222 0.1948 31296TIP3 H255398 4.319 9.374 0.581 2.3331 0.3626 -0.5982 31297TIP3 OH255399 12.148 11.062 3.071 0.1820 -0.5139 -0.6226 31297TIP3 H155400 0.044 11.054 3.142 0.2832 0.8739 -0.5204 31297TIP3 H255401 12.064 11.039 3.110 0.0937 1.1180 0.2272 31298TIP3 OH255402 6.593 3.945 11.050 0.0986 0.5093 0.1914 31298TIP3 H155403 6.516 3.896 11.022 0.8653 -0.7975 0.3333 31298TIP3 H255404 6.648 3.950 10.973 0.7779 -0.3285 0.6098 31299TIP3 OH255405 1.550 11.391 2.795 -0.0943 0.0461 0.3304 31299TIP3 H155406 1.635 11.423 2.766 -0.3443 1.2698 0.8919 31299TIP3 H255407 1.528 11.445 2.871 0.4506 -2.9144 2.7801 31300TIP3 OH255408 1.919 9.067 8.540 -0.3121 -0.4237 0.4146 31300TIP3 H155409 1.829 9.061 8.573 0.4632 -0.2321 2.7043 31300TIP3 H255410 1.955 8.980 8.555 0.6647 0.2185 2.0564 31301TIP3 OH255411 7.981 4.081 0.507 -0.4833 -0.1511 0.1024 31301TIP3 H155412 7.971 4.010 0.444 -0.3136 0.1518 -0.2667 31301TIP3 H255413 8.058 4.130 0.476 -2.3213 1.9739 -1.3738 31302TIP3 OH255414 10.640 8.777 10.266 -0.6121 0.3948 0.5011 31302TIP3 H155415 10.557 8.737 10.291 -0.0539 -0.1581 1.5400 31302TIP3 H255416 10.625 8.871 10.274 -0.1094 0.2924 4.4191 31303TIP3 OH255417 9.826 7.048 7.790 -1.2026 0.0284 -0.4457 31303TIP3 H155418 9.854 7.048 7.698 1.1962 -1.8326 0.1687 31303TIP3 H255419 9.738 7.010 7.788 -1.1201 -0.1804 -1.9585 31304TIP3 OH255420 3.258 11.793 0.490 -0.6704 -0.6006 -0.2695 31304TIP3 H155421 3.297 11.864 0.438 -1.5480 0.3391 0.3174 31304TIP3 H255422 3.279 11.713 0.441 -0.1647 0.1146 -1.2546 31305TIP3 OH255423 3.524 10.543 0.775 0.1957 0.3751 -0.1111 31305TIP3 H155424 3.547 10.512 0.688 -0.4334 -1.0004 0.1780 31305TIP3 H255425 3.428 10.534 0.779 0.2459 0.1313 0.8162 31306TIP3 OH255426 9.443 0.689 9.948 0.1341 0.2483 0.0620 31306TIP3 H155427 9.369 0.635 9.919 0.7574 -0.8740 0.5211 31306TIP3 H255428 9.404 0.754 10.006 -0.4439 -0.6443 0.6984 31307TIP3 OH255429 2.379 5.319 1.673 -0.0528 0.3917 0.7295 31307TIP3 H155430 2.294 5.274 1.679 0.7297 -0.9918 2.0969 31307TIP3 H255431 2.401 5.317 1.580 -1.8945 1.5619 0.2148 31308TIP3 OH255432 1.425 0.149 7.836 -0.1489 -0.0956 -0.2356 31308TIP3 H155433 1.343 0.142 7.788 -0.6217 -0.2582 0.5585 31308TIP3 H255434 1.426 0.238 7.870 0.3416 0.1237 -0.8168 31309TIP3 OH255435 12.063 0.232 1.878 0.0859 0.5173 0.2107 31309TIP3 H155436 12.147 0.208 1.919 0.5296 2.8265 0.7932 31309TIP3 H255437 12.088 0.278 1.798 -0.6923 -0.1399 -0.4198 31310TIP3 OH255438 9.730 2.081 3.732 -0.2550 0.8926 0.4844 31310TIP3 H155439 9.802 2.120 3.782 -0.1691 1.1503 0.1695 31310TIP3 H255440 9.732 1.989 3.755 0.3214 0.8529 0.3142 31311TIP3 OH255441 4.151 11.695 2.657 -0.8691 -0.2444 -0.6503 31311TIP3 H155442 4.218 11.736 2.712 -1.5555 1.4687 -1.0132 31311TIP3 H255443 4.182 11.707 2.568 -1.6285 0.5965 -0.8237 31312TIP3 OH255444 0.695 11.123 8.529 -0.2468 -0.7199 0.6825 31312TIP3 H155445 0.666 11.078 8.609 0.5203 -0.7348 0.9659 31312TIP3 H255446 0.756 11.190 8.561 -1.0959 0.2823 0.2330 31313TIP3 OH255447 7.283 4.326 2.696 -0.1660 0.1447 -0.7614 31313TIP3 H155448 7.362 4.345 2.644 -0.8738 0.1840 -1.8612 31313TIP3 H255449 7.220 4.393 2.669 -1.3215 -1.2159 -1.6279 31314TIP3 OH255450 8.595 8.066 0.821 0.0667 -0.0059 0.1903 31314TIP3 H155451 8.513 8.049 0.775 0.1408 1.2770 -0.4551 31314TIP3 H255452 8.662 8.024 0.767 -0.0929 -0.6945 0.5014 31315TIP3 OH255453 0.579 3.940 0.198 0.1083 0.2416 -0.1918 31315TIP3 H155454 0.581 4.033 0.178 -0.6623 0.0382 -1.3235 31315TIP3 H255455 0.596 3.935 0.292 0.5742 1.4851 -0.1897 31316TIP3 OH255456 9.529 11.218 2.270 -0.7077 0.5961 -0.0598 31316TIP3 H155457 9.435 11.226 2.286 -0.6658 1.6425 -0.2490 31316TIP3 H255458 9.546 11.124 2.274 -2.0408 0.2443 -1.5962 31317TIP3 OH255459 10.064 0.125 9.326 -0.0601 0.3321 -0.3610 31317TIP3 H155460 10.124 0.168 9.388 -1.4215 0.7583 0.7265 31317TIP3 H255461 9.988 0.182 9.325 0.2916 0.8732 -3.2617 31318TIP3 OH255462 1.151 8.175 0.467 0.2388 -0.3026 0.1558 31318TIP3 H155463 1.097 8.220 0.531 1.3137 -0.8086 1.4772 31318TIP3 H255464 1.161 8.238 0.395 -0.2433 0.6346 0.8869 31319TIP3 OH255465 5.750 8.943 7.553 -0.0501 0.4505 0.0971 31319TIP3 H155466 5.832 8.951 7.506 -0.2258 0.3969 -0.2174 31319TIP3 H255467 5.682 8.959 7.488 -0.3271 -0.7992 0.0550 31320TIP3 OH255468 6.099 2.314 10.636 0.3732 0.2152 0.3345 31320TIP3 H155469 6.166 2.287 10.699 0.3089 0.2547 0.4202 31320TIP3 H255470 6.029 2.248 10.645 1.4367 -1.2645 -1.4888 31321TIP3 OH255471 7.013 5.445 0.666 0.2005 -0.5179 -0.1046 31321TIP3 H155472 6.921 5.433 0.690 -0.4887 1.2814 -1.6245 31321TIP3 H255473 7.016 5.427 0.572 1.1690 0.4991 -0.2825 31322TIP3 OH255474 5.420 4.312 0.392 -0.1455 -0.3797 0.7037 31322TIP3 H155475 5.395 4.301 0.300 1.8595 -0.7416 0.1489 31322TIP3 H255476 5.361 4.254 0.440 -1.4527 0.0709 -0.3009 31323TIP3 OH255477 11.257 8.781 2.373 -0.0568 -0.9043 -0.5644 31323TIP3 H155478 11.186 8.803 2.433 -0.7122 0.8254 -1.8787 31323TIP3 H255479 11.327 8.748 2.429 -0.6116 0.7245 1.1859 31324TIP3 OH255480 11.653 8.624 7.603 0.3536 0.1550 0.5937 31324TIP3 H155481 11.629 8.571 7.679 -0.8112 -0.5709 -0.2400 31324TIP3 H255482 11.706 8.565 7.549 0.5062 0.4051 0.4711 31325TIP3 OH255483 8.713 2.602 9.189 0.8469 -0.0826 1.0938 31325TIP3 H155484 8.673 2.516 9.196 -0.9807 0.2847 -2.6861 31325TIP3 H255485 8.777 2.594 9.119 0.5348 1.6383 0.5480 31326TIP3 OH255486 1.880 1.402 8.020 -0.1518 0.0022 -0.3038 31326TIP3 H155487 1.908 1.363 8.102 0.7053 0.6336 -0.2778 31326TIP3 H255488 1.864 1.328 7.961 -1.6316 -0.5024 0.6651 31327TIP3 OH255489 7.185 1.354 9.669 0.0655 0.8043 -0.5216 31327TIP3 H155490 7.206 1.297 9.595 -1.2280 0.6379 -0.7935 31327TIP3 H255491 7.196 1.443 9.634 -0.3394 0.7255 -0.8612 31328TIP3 OH255492 2.937 0.763 2.635 1.0897 -0.1410 0.2826 31328TIP3 H155493 2.953 0.685 2.688 2.1416 -0.1575 -0.0376 31328TIP3 H255494 2.912 0.729 2.549 0.2410 -0.1170 0.5168 31329TIP3 OH255495 0.533 6.913 1.213 0.8284 0.5687 0.0557 31329TIP3 H155496 0.557 6.910 1.306 0.2644 0.1433 0.1937 31329TIP3 H255497 0.512 6.822 1.191 0.3804 0.7627 -0.3311 31330TIP3 OH255498 4.415 3.981 0.271 0.0974 -0.0607 0.3534 31330TIP3 H155499 4.327 4.017 0.284 -0.4797 -1.2595 -0.1160 31330TIP3 H255500 4.444 3.957 0.359 0.5662 1.6644 0.7005 31331TIP3 OH255501 6.399 6.594 2.088 0.0489 -0.6154 -0.3553 31331TIP3 H155502 6.481 6.570 2.045 -0.5132 -1.5231 -0.9509 31331TIP3 H255503 6.386 6.527 2.155 -0.1436 -0.4123 -0.1882 31332TIP3 OH255504 11.720 9.779 10.054 -0.6958 0.3727 0.5446 31332TIP3 H155505 11.689 9.823 10.133 -1.5762 -0.8761 0.9206 31332TIP3 H255506 11.655 9.711 10.038 0.6534 -0.8316 0.0260 31333TIP3 OH255507 5.961 4.440 0.597 -0.0442 -0.7155 0.0311 31333TIP3 H155508 5.875 4.459 0.634 0.6190 -0.3181 1.4283 31333TIP3 H255509 6.002 4.381 0.660 1.1683 0.0932 0.0404 31334TIP3 OH255510 7.410 11.014 2.266 -0.1209 -0.5502 0.1697 31334TIP3 H155511 7.413 10.956 2.190 -1.1167 -0.9597 0.4290 31334TIP3 H255512 7.485 10.987 2.319 0.6859 -0.1407 -0.7449 31335TIP3 OH255513 5.100 0.487 10.070 0.2190 1.0686 -0.0215 31335TIP3 H155514 5.080 0.514 9.980 1.1599 1.4993 -0.1165 31335TIP3 H255515 5.192 0.460 10.067 -0.1625 -0.3675 0.4974 31336TIP3 OH255516 1.732 11.692 3.181 0.3486 -0.3476 -0.4313 31336TIP3 H155517 1.810 11.636 3.194 1.3028 1.3029 1.7011 31336TIP3 H255518 1.709 11.719 3.270 0.7195 3.6119 -1.3832 31337TIP3 OH255519 0.479 9.582 2.776 -0.9402 0.0238 -0.4032 31337TIP3 H155520 0.446 9.623 2.856 0.8395 -2.1054 1.5798 31337TIP3 H255521 0.410 9.522 2.749 -1.5260 0.7108 -0.4749 31338TIP3 OH255522 2.679 11.135 7.647 0.1492 0.2361 -0.0770 31338TIP3 H155523 2.655 11.193 7.575 -0.0698 1.2895 0.8242 31338TIP3 H255524 2.634 11.171 7.723 0.8323 -0.5213 0.7098 31339TIP3 OH255525 3.330 1.856 3.203 -0.7852 -0.6777 -0.0519 31339TIP3 H155526 3.398 1.872 3.268 -0.3156 0.3447 -0.7700 31339TIP3 H255527 3.277 1.936 3.203 -1.3560 -1.0457 -0.2543 31340TIP3 OH255528 3.156 10.857 0.014 0.2945 -0.7379 0.2624 31340TIP3 H155529 3.081 10.873 0.072 1.5911 -0.0672 1.8370 31340TIP3 H255530 3.189 10.944 11.060 0.5297 -1.0239 -0.5562 31341TIP3 OH255531 1.344 2.314 8.205 0.1468 -0.0719 0.2564 31341TIP3 H155532 1.429 2.334 8.244 0.1650 -0.8390 0.6286 31341TIP3 H255533 1.280 2.338 8.273 0.2537 -3.3773 1.7388 31342TIP3 OH255534 10.102 1.456 0.184 -0.4087 0.0662 0.3111 31342TIP3 H155535 10.155 1.530 0.215 -0.2812 0.1922 -0.2079 31342TIP3 H255536 10.014 1.475 0.216 0.0680 -0.7703 2.2962 31343TIP3 OH255537 6.512 3.216 1.086 0.5853 -0.3664 0.2423 31343TIP3 H155538 6.563 3.195 1.165 0.1264 -1.9308 0.1687 31343TIP3 H255539 6.480 3.304 1.101 1.1713 -0.3347 1.4521 31344TIP3 OH255540 11.373 11.796 2.721 -0.5822 -0.0917 -0.2459 31344TIP3 H155541 11.432 11.722 2.732 -1.1916 -0.2777 2.5940 31344TIP3 H255542 11.289 11.765 2.754 -1.4784 1.1110 -1.3154 31345TIP3 OH255543 8.788 2.812 10.761 -0.0477 -0.9000 0.2167 31345TIP3 H155544 8.782 2.735 10.704 -0.6756 -0.5763 -0.1786 31345TIP3 H255545 8.867 2.798 10.813 -0.4515 -2.0710 0.5399 31346TIP3 OH255546 7.788 11.809 3.192 0.1046 0.3619 0.0701 31346TIP3 H155547 7.792 11.725 3.146 1.5917 -0.3672 1.4472 31346TIP3 H255548 7.783 11.874 3.122 -0.7050 -0.8246 -1.0338 31347TIP3 OH255549 11.536 4.977 10.934 0.2231 -0.3265 0.0927 31347TIP3 H155550 11.590 4.923 10.992 -0.5350 -1.3805 -0.1537 31347TIP3 H255551 11.483 4.915 10.886 -0.3012 0.6262 -0.5959 31348TIP3 OH255552 4.726 1.854 3.383 -0.4913 0.1556 -0.5436 31348TIP3 H155553 4.747 1.813 3.467 -1.8484 -0.5959 -0.5295 31348TIP3 H255554 4.737 1.784 3.319 0.6521 0.7562 -1.0305 31349TIP3 OH255555 9.176 4.525 2.884 0.3172 -0.1878 -0.8146 31349TIP3 H155556 9.171 4.595 2.818 2.0442 -0.2354 -1.0326 31349TIP3 H255557 9.109 4.463 2.857 0.4944 0.1527 -2.1236 31350TIP3 OH255558 0.803 2.965 0.206 0.2715 -0.0987 -0.1641 31350TIP3 H155559 0.835 2.997 0.122 -1.4108 1.1026 -0.3974 31350TIP3 H255560 0.795 3.043 0.260 3.6405 -1.0476 2.0606 31351TIP3 OH255561 1.299 9.993 7.772 -0.5515 0.1152 -0.1297 31351TIP3 H155562 1.257 10.064 7.724 -0.6415 -0.4284 -0.8719 31351TIP3 H255563 1.350 10.037 7.840 0.7732 1.0019 -1.6349 31352TIP3 OH255564 10.728 0.502 8.331 -0.1234 -0.0547 0.6153 31352TIP3 H155565 10.653 0.552 8.362 0.2527 1.1600 -0.3462 31352TIP3 H255566 10.761 0.552 8.256 0.1203 -1.8810 -0.5583 31353TIP3 OH255567 6.036 6.724 2.704 -0.3205 -0.6429 -0.2108 31353TIP3 H155568 6.057 6.815 2.681 -1.3026 -0.2375 0.4424 31353TIP3 H255569 6.116 6.676 2.683 0.2102 0.3608 -0.6031 31354TIP3 OH255570 10.354 0.168 1.797 0.6371 -0.0687 0.2930 31354TIP3 H155571 10.355 0.223 1.876 -2.1275 0.1101 0.3035 31354TIP3 H255572 10.364 0.079 1.830 -0.8062 -0.0212 0.9118 31355TIP3 OH255573 2.023 7.564 10.013 -0.1214 0.4373 -0.0880 31355TIP3 H155574 2.021 7.607 9.928 -3.3693 -0.1213 -0.4336 31355TIP3 H255575 2.114 7.540 10.026 0.2964 -1.2180 -4.3552 31356TIP3 OH255576 6.441 5.495 1.124 0.0211 0.7185 0.1173 31356TIP3 H155577 6.431 5.582 1.086 -0.6264 1.0803 1.0802 31356TIP3 H255578 6.355 5.454 1.113 0.2826 0.2402 -0.2035 31357TIP3 OH255579 8.603 8.592 8.967 -0.1033 -0.1104 0.2592 31357TIP3 H155580 8.571 8.510 8.929 -0.8709 0.5100 -0.5045 31357TIP3 H255581 8.623 8.571 9.058 -1.4785 -0.8604 0.4150 31358TIP3 OH255582 10.031 9.656 0.026 0.0928 -0.3589 -0.2782 31358TIP3 H155583 10.096 9.684 11.030 -0.6010 -0.1552 -0.9078 31358TIP3 H255584 10.081 9.612 0.094 0.8010 -0.9451 -1.1660 31359TIP3 OH255585 10.386 3.372 0.155 0.5373 0.3460 -0.5919 31359TIP3 H155586 10.417 3.366 0.245 1.4590 -0.0091 -0.9252 31359TIP3 H255587 10.337 3.454 0.152 1.6036 1.0198 -0.0961 31360TIP3 OH255588 7.926 11.516 8.940 -0.4722 -0.3597 0.1690 31360TIP3 H155589 7.880 11.446 8.894 1.6569 -2.0244 0.4146 31360TIP3 H255590 7.985 11.554 8.874 0.1629 -0.4814 0.6560 31361TIP3 OH255591 11.731 7.749 8.637 -0.5925 0.4865 -0.0428 31361TIP3 H155592 11.653 7.735 8.583 1.3325 -2.1741 -2.4417 31361TIP3 H255593 11.745 7.844 8.636 -2.1884 0.7503 -1.9136 31362TIP3 OH255594 2.415 7.014 2.246 -0.0190 -0.2736 -0.1571 31362TIP3 H155595 2.357 7.080 2.207 0.4855 -0.2004 -0.7992 31362TIP3 H255596 2.361 6.971 2.312 0.0042 1.6134 1.1858 31363TIP3 OH255597 5.993 5.870 3.397 0.2477 -0.4160 0.0961 31363TIP3 H155598 6.033 5.927 3.462 -0.1442 -0.0980 0.0674 31363TIP3 H255599 5.905 5.906 3.385 -0.2356 -1.4092 0.5517 31364TIP3 OH255600 10.226 3.922 2.959 -0.4372 -0.8060 0.3166 31364TIP3 H155601 10.131 3.929 2.966 -0.3624 -0.0474 0.6556 31364TIP3 H255602 10.241 3.868 2.882 -1.1311 -0.0094 -0.3957 31365TIP3 OH255603 6.726 5.289 0.481 0.0143 -0.4068 0.4013 31365TIP3 H155604 6.770 5.209 0.510 -1.5134 -1.7279 -0.8075 31365TIP3 H255605 6.633 5.267 0.480 -0.3818 1.1439 -0.6978 31366TIP3 OH255606 2.480 2.231 2.852 0.2265 -0.1314 0.2262 31366TIP3 H155607 2.504 2.150 2.807 0.4387 -0.2629 0.5709 31366TIP3 H255608 2.456 2.203 2.940 -1.9239 -0.0990 -0.2983 31367TIP3 OH255609 1.696 1.125 8.615 0.2387 0.2327 0.1493 31367TIP3 H155610 1.601 1.115 8.618 0.1448 1.0069 0.1030 31367TIP3 H255611 1.710 1.210 8.573 0.8899 1.1302 2.0685 31368TIP3 OH255612 9.859 11.542 3.323 -0.7206 -1.1819 -0.1686 31368TIP3 H155613 9.873 11.598 3.400 -0.0106 0.0335 -1.1389 31368TIP3 H255614 9.936 11.486 3.319 -0.3927 -0.7251 -0.3991 31369TIP3 OH255615 8.738 7.762 8.600 -0.2626 0.0360 0.4745 31369TIP3 H155616 8.707 7.732 8.685 -2.6072 1.0245 0.0546 31369TIP3 H255617 8.746 7.857 8.610 -0.3923 0.1421 -0.3449 31370TIP3 OH255618 11.755 8.291 6.688 0.2761 0.3000 0.3333 31370TIP3 H155619 11.699 8.359 6.650 -0.9612 -1.1813 -0.5719 31370TIP3 H255620 11.780 8.236 6.614 1.9562 0.2043 0.9240 31371TIP3 OH255621 3.262 6.132 10.356 0.1985 0.2103 -1.4851 31371TIP3 H155622 3.199 6.068 10.322 -0.0476 0.4034 -1.4005 31371TIP3 H255623 3.338 6.123 10.299 0.8416 -1.3316 -0.4466 31372TIP3 OH255624 11.748 2.888 0.796 0.1511 0.0862 -0.6151 31372TIP3 H155625 11.759 2.793 0.799 -2.1034 -0.2087 -0.0473 31372TIP3 H255626 11.765 2.917 0.886 0.3937 0.1581 -0.6844 31373TIP3 OH255627 3.318 12.090 1.344 -0.0517 -0.0397 0.5459 31373TIP3 H155628 3.335 12.034 1.419 -0.6805 -0.8928 0.0671 31373TIP3 H255629 3.223 12.086 1.332 0.1725 -1.0020 -1.1159 31374TIP3 OH255630 9.395 4.338 8.582 -0.4473 0.1356 -0.0101 31374TIP3 H155631 9.350 4.354 8.499 0.5759 -0.8750 -0.7813 31374TIP3 H255632 9.326 4.305 8.640 -0.7327 -1.4362 -1.1775 31375TIP3 OH255633 9.546 1.057 7.966 -0.5989 0.7508 0.6613 31375TIP3 H155634 9.484 1.124 7.994 -2.3205 0.2787 -1.7609 31375TIP3 H255635 9.555 1.070 7.872 2.3151 0.1717 0.7659 31376TIP3 OH255636 1.097 3.803 1.116 0.0814 -0.1309 -0.6272 31376TIP3 H155637 1.040 3.839 1.047 2.3180 0.5359 -2.2527 31376TIP3 H255638 1.093 3.708 1.102 -0.4469 -0.0832 -0.8511 31377TIP3 OH255639 10.140 1.190 1.599 -0.4148 0.6051 0.0469 31377TIP3 H155640 10.078 1.156 1.534 -0.2676 1.2378 -0.4358 31377TIP3 H255641 10.099 1.171 1.683 -1.1628 0.8023 -0.2608 31378TIP3 OH255642 2.350 2.004 3.502 0.2244 0.0160 0.2381 31378TIP3 H155643 2.429 2.036 3.458 -0.1833 0.7456 0.0226 31378TIP3 H255644 2.278 2.036 3.448 -0.2024 -1.7337 -0.3001 31379TIP3 OH255645 9.074 2.398 9.087 -0.0420 -0.3300 -0.2343 31379TIP3 H155646 9.054 2.330 9.151 -3.1752 0.9823 0.3848 31379TIP3 H255647 9.135 2.456 9.132 1.3322 -1.7427 -0.1666 31380TIP3 OH255648 1.676 8.804 8.231 -0.1572 0.1175 0.6681 31380TIP3 H155649 1.636 8.880 8.273 0.9615 -0.5736 3.2253 31380TIP3 H255650 1.743 8.840 8.173 -0.5096 1.1037 0.8546 31381TIP3 OH255651 5.206 4.735 1.786 0.6527 -0.1496 -0.2875 31381TIP3 H155652 5.188 4.647 1.820 -0.9429 -0.1080 -0.9396 31381TIP3 H255653 5.236 4.785 1.862 3.2245 -1.6390 -0.2099 31382TIP3 OH255654 1.647 6.773 7.395 0.1456 0.2373 -0.5590 31382TIP3 H155655 1.594 6.853 7.395 1.7415 1.3541 0.1295 31382TIP3 H255656 1.632 6.734 7.309 -1.2516 0.8554 -0.6273 31383TIP3 OH255657 4.604 1.635 2.921 -0.2431 0.9401 0.1021 31383TIP3 H155658 4.511 1.644 2.943 -0.3657 -0.2542 0.1426 31383TIP3 H255659 4.611 1.667 2.831 -1.6514 -3.1817 -1.7307 31384TIP3 OH255660 9.606 5.653 7.707 -0.2003 0.1015 -0.0499 31384TIP3 H155661 9.673 5.719 7.726 0.4496 0.0459 -1.9178 31384TIP3 H255662 9.625 5.626 7.617 -0.4037 -2.6997 0.6695 31385TIP3 OH255663 4.413 10.913 10.847 0.5539 0.3409 -0.0879 31385TIP3 H155664 4.501 10.915 10.886 0.6935 -2.0805 -0.1682 31385TIP3 H255665 4.378 11.001 10.864 1.7863 0.4008 2.7324 31386TIP3 OH255666 2.484 3.746 9.730 -0.1218 0.1453 0.6301 31386TIP3 H155667 2.490 3.653 9.750 -1.9852 0.1782 1.5598 31386TIP3 H255668 2.564 3.766 9.680 -0.2594 -2.1879 -0.6368 31387TIP3 OH255669 3.625 2.525 9.894 -0.0212 0.2585 -0.2309 31387TIP3 H155670 3.711 2.490 9.917 -0.1328 0.4041 0.4354 31387TIP3 H255671 3.620 2.609 9.939 -1.6745 -1.0512 2.3100 31388TIP3 OH255672 6.068 5.780 8.295 -0.1151 0.0338 0.3806 31388TIP3 H155673 6.113 5.754 8.376 1.8102 -0.3722 -0.7654 31388TIP3 H255674 6.051 5.698 8.249 -3.3472 0.0290 1.3444 31389TIP3 OH255675 5.432 7.507 7.937 -0.1800 0.5014 -0.2351 31389TIP3 H155676 5.365 7.450 7.974 -0.3065 -0.7457 -2.2738 31389TIP3 H255677 5.423 7.589 7.987 -3.1364 0.3620 -0.3376 31390TIP3 OH255678 7.650 1.241 3.644 -0.1412 -0.3636 0.2038 31390TIP3 H155679 7.587 1.296 3.598 0.6231 -0.1928 -0.6839 31390TIP3 H255680 7.708 1.208 3.575 0.8542 -0.3530 1.0012 31391TIP3 OH255681 10.813 4.879 2.094 0.3617 0.3530 0.1506 31391TIP3 H155682 10.788 4.793 2.061 2.0371 0.2266 -0.9180 31391TIP3 H255683 10.821 4.933 2.016 2.2688 0.6376 0.4891 31392TIP3 OH255684 7.207 0.625 3.085 -0.5133 -0.5694 0.0987 31392TIP3 H155685 7.174 0.596 3.000 -0.0538 -1.8085 0.3251 31392TIP3 H255686 7.165 0.710 3.099 -0.0168 0.0350 -1.7145 31393TIP3 OH255687 7.273 2.664 0.020 0.3719 -0.4999 0.1600 31393TIP3 H155688 7.191 2.701 11.056 0.2552 0.4941 1.5271 31393TIP3 H255689 7.327 2.739 0.043 1.6566 -1.1428 -0.6447 31394TIP3 OH255690 5.042 7.133 0.119 0.1326 0.1483 -0.1324 31394TIP3 H155691 5.068 7.170 0.035 -1.4439 0.5754 -0.4649 31394TIP3 H255692 5.101 7.059 0.133 -0.3667 -0.7003 -2.2305 31395TIP3 OH255693 2.078 10.810 10.636 -0.3612 -0.0476 -0.1412 31395TIP3 H155694 2.158 10.863 10.636 -0.4391 0.0682 -0.0322 31395TIP3 H255695 2.102 10.731 10.683 0.5065 -1.2253 -2.3692 31396TIP3 OH255696 8.512 9.191 1.240 0.2661 0.2920 0.0295 31396TIP3 H155697 8.590 9.144 1.270 0.2620 0.3520 0.1353 31396TIP3 H255698 8.541 9.239 1.162 0.2107 -0.0729 -0.2200 31397TIP3 OH255699 10.542 4.731 2.212 0.3824 0.1219 -0.0517 31397TIP3 H155700 10.592 4.687 2.143 -0.3350 1.2158 -1.3136 31397TIP3 H255701 10.569 4.823 2.206 1.7450 -0.0366 2.4352 31398TIP3 OH255702 10.317 4.275 3.931 0.1427 0.6461 0.0741 31398TIP3 H155703 10.294 4.184 3.914 -0.5543 0.7385 0.5142 31398TIP3 H255704 10.255 4.326 3.880 1.4318 0.8785 -1.3128 31399TIP3 OH255705 5.556 9.543 3.003 -0.1177 -0.3499 0.8002 31399TIP3 H155706 5.547 9.476 3.072 0.3829 -1.0015 0.2532 31399TIP3 H255707 5.510 9.506 2.928 2.2261 -1.2594 -0.2994 31400TIP3 OH255708 2.108 8.025 3.446 -0.0612 0.2985 0.0102 31400TIP3 H155709 2.070 8.088 3.507 0.7936 1.9209 -1.0695 31400TIP3 H255710 2.052 8.029 3.369 0.3503 0.1833 -0.3007 31401TIP3 OH255711 7.602 11.640 1.113 0.6538 -0.0436 0.0914 31401TIP3 H155712 7.509 11.650 1.132 0.9304 0.0182 1.4558 31401TIP3 H255713 7.613 11.677 1.025 -0.2885 1.5533 0.6201 31402TIP3 OH255714 8.913 10.908 0.513 0.3456 -0.2056 -0.2322 31402TIP3 H155715 8.897 11.002 0.499 -0.3892 -0.6996 -3.9038 31402TIP3 H255716 8.836 10.877 0.562 -0.0146 0.9011 -0.0709 31403TIP3 OH255717 4.545 7.353 2.446 0.5304 -0.4064 0.1628 31403TIP3 H155718 4.566 7.266 2.478 0.9325 0.4458 2.4605 31403TIP3 H255719 4.614 7.373 2.382 1.3391 -1.1903 0.7676 31404TIP3 OH255720 11.911 7.942 1.250 -0.2534 0.1776 -0.2759 31404TIP3 H155721 11.847 7.894 1.196 -0.4412 -0.3164 0.3693 31404TIP3 H255722 11.992 7.891 1.242 -0.1021 0.4684 -0.6113 31405TIP3 OH255723 1.519 10.902 8.540 -0.3977 0.3595 0.5416 31405TIP3 H155724 1.499 10.980 8.490 1.9255 0.2640 -0.6624 31405TIP3 H255725 1.543 10.836 8.474 0.3111 -0.5415 1.6535 31406TIP3 OH255726 6.195 10.447 3.199 -0.0608 1.0746 0.0222 31406TIP3 H155727 6.212 10.393 3.276 -0.9318 0.4935 -0.1839 31406TIP3 H255728 6.230 10.533 3.222 0.1168 0.7860 0.8772 31407TIP3 OH255729 11.062 7.765 3.403 -0.0220 -0.0662 0.1280 31407TIP3 H155730 11.037 7.672 3.412 -1.4522 0.2754 -0.0396 31407TIP3 H255731 10.980 7.813 3.418 0.3397 1.1069 -1.4054 31408TIP3 OH255732 3.366 0.275 0.408 -0.3391 0.6309 0.3101 31408TIP3 H155733 3.417 0.229 0.474 -0.6259 -0.9814 -0.5340 31408TIP3 H255734 3.376 0.368 0.429 0.2688 0.1922 2.0781 31409TIP3 OH255735 0.176 3.591 1.259 -0.0725 0.8790 -0.3306 31409TIP3 H155736 0.131 3.529 1.316 0.0172 0.2536 -0.9241 31409TIP3 H255737 0.266 3.594 1.292 -0.1871 1.0356 -0.0295 31410TIP3 OH255738 10.922 5.222 1.747 -0.2515 -0.1614 0.4095 31410TIP3 H155739 10.947 5.271 1.826 1.7980 -0.0511 -0.2545 31410TIP3 H255740 10.909 5.132 1.778 1.3036 -0.2868 0.7773 31411TIP3 OH255741 7.137 3.396 8.800 0.3678 -0.3379 -0.4602 31411TIP3 H155742 7.127 3.437 8.715 -1.7082 -1.8136 -1.0136 31411TIP3 H255743 7.217 3.344 8.793 0.4643 -0.0769 -1.3328 31412TIP3 OH255744 1.294 5.626 9.861 -0.1073 0.2405 0.1235 31412TIP3 H155745 1.383 5.593 9.849 -0.8232 -1.9915 0.5134 31412TIP3 H255746 1.288 5.645 9.955 -0.4616 -0.9701 0.3536 31413TIP3 OH255747 6.255 6.767 8.872 0.1722 -0.1529 -0.2524 31413TIP3 H155748 6.312 6.837 8.905 -0.8148 0.7351 -0.3841 31413TIP3 H255749 6.261 6.774 8.777 -1.7277 1.3320 -0.3267 31414TIP3 OH255750 0.102 11.816 10.876 -0.5462 -0.2552 0.7551 31414TIP3 H155751 0.009 11.802 10.896 -0.8277 -0.5261 -0.6869 31414TIP3 H255752 0.146 11.739 10.910 -0.8692 -0.2151 1.2771 31415TIP3 OH255753 2.456 0.776 1.141 0.7183 -0.6742 -0.0582 31415TIP3 H155754 2.392 0.717 1.179 -0.7487 1.0323 0.2332 31415TIP3 H255755 2.536 0.761 1.191 -0.8765 0.8496 3.2197 31416TIP3 OH255756 11.109 5.765 1.592 -0.1480 0.1207 -0.0256 31416TIP3 H155757 11.121 5.749 1.499 -0.0655 0.5835 -0.0986 31416TIP3 H255758 11.174 5.833 1.613 -0.9338 0.8411 0.1189 31417TIP3 OH255759 9.104 0.793 1.191 0.0516 0.2484 -0.0347 31417TIP3 H155760 9.162 0.764 1.120 -1.1559 -1.1644 -0.5051 31417TIP3 H255761 9.158 0.784 1.270 0.6517 -0.5591 -0.5075 31418TIP3 OH255762 9.912 8.166 10.535 -0.1270 -0.1030 0.6592 31418TIP3 H155763 9.843 8.102 10.553 -0.7267 0.1014 -0.8059 31418TIP3 H255764 9.903 8.186 10.442 0.0883 2.0587 1.0473 31419TIP3 OH255765 11.882 0.570 1.435 -0.1779 0.4373 -0.2295 31419TIP3 H155766 11.923 0.534 1.356 -0.6614 -0.6096 -0.0092 31419TIP3 H255767 11.929 0.530 1.507 -2.3065 -1.7465 0.0591 31420TIP3 OH255768 11.717 9.096 9.593 0.5762 -0.1557 0.7843 31420TIP3 H155769 11.644 9.065 9.647 2.1978 -2.0403 2.0594 31420TIP3 H255770 11.706 9.191 9.589 -1.0040 -0.2158 2.3494 31421TIP3 OH255771 11.634 4.133 0.536 -0.1131 -0.0028 0.7171 31421TIP3 H155772 11.701 4.136 0.604 -0.4532 0.7165 1.0312 31421TIP3 H255773 11.577 4.207 0.556 0.0644 0.5258 -0.6451 31422TIP3 OH255774 7.149 11.645 1.010 -0.0380 -0.0739 -0.4657 31422TIP3 H155775 7.124 11.737 1.019 -0.1184 -0.2217 1.0037 31422TIP3 H255776 7.067 11.599 0.997 -0.0649 -0.0310 -0.4483 31423TIP3 OH255777 9.614 1.531 8.542 -0.1865 0.0798 0.6220 31423TIP3 H155778 9.633 1.437 8.532 -1.4208 -0.3362 1.8265 31423TIP3 H255779 9.519 1.535 8.550 -0.3156 1.6400 -1.0522 31424TIP3 OH255780 11.562 3.941 10.963 0.1768 -0.3298 -0.7530 31424TIP3 H155781 11.539 3.881 10.892 0.2592 0.4504 -1.4554 31424TIP3 H255782 11.591 4.021 10.918 0.2561 0.1648 0.1594 31425TIP3 OH255783 0.994 8.083 2.280 0.1046 -0.5806 0.1161 31425TIP3 H155784 1.089 8.100 2.283 -0.3090 2.2187 -0.0839 31425TIP3 H255785 0.954 8.169 2.296 -2.4228 -1.6425 -0.1035 31426TIP3 OH255786 2.450 11.164 10.221 -0.4010 0.2283 0.0919 31426TIP3 H155787 2.439 11.085 10.167 -0.2518 0.5120 -0.3578 31426TIP3 H255788 2.401 11.232 10.174 0.3287 0.6497 -0.0662 31427TIP3 OH255789 6.337 6.526 9.006 -0.1165 0.1403 0.0896 31427TIP3 H155790 6.305 6.575 9.081 0.8236 1.0062 -0.0538 31427TIP3 H255791 6.344 6.591 8.936 -0.4338 -0.5369 -0.5919 31428TIP3 OH255792 0.647 11.228 2.067 -0.4814 -0.2706 0.1290 31428TIP3 H155793 0.652 11.263 1.979 1.1075 0.4130 0.4675 31428TIP3 H255794 0.624 11.136 2.055 1.5035 -0.6607 -1.1192 31429TIP3 OH255795 1.322 0.743 0.920 -0.0015 0.2429 0.4253 31429TIP3 H155796 1.411 0.718 0.943 0.1987 2.1415 1.9163 31429TIP3 H255797 1.285 0.778 1.001 -1.6870 0.6553 -0.4723 31430TIP3 OH255798 6.565 8.782 7.363 -0.4197 -0.2440 0.1137 31430TIP3 H155799 6.602 8.867 7.339 1.2047 -0.9312 0.0794 31430TIP3 H255800 6.475 8.785 7.330 0.2818 0.6255 -1.8773 31431TIP3 OH255801 12.047 7.808 8.673 0.5847 0.0287 0.0972 31431TIP3 H155802 12.075 7.782 8.761 2.4083 0.2679 -0.3697 31431TIP3 H255803 12.084 7.741 8.616 -2.3462 -1.3492 -0.4136 31432TIP3 OH255804 1.560 6.691 2.645 0.3529 -0.2340 -0.4746 31432TIP3 H155805 1.512 6.760 2.599 -0.6292 -1.0926 -0.7724 31432TIP3 H255806 1.559 6.617 2.584 1.4516 -0.5039 -0.1905 31433TIP3 OH255807 8.138 10.178 0.092 -0.2720 -0.3512 0.3587 31433TIP3 H155808 8.112 10.267 0.114 -1.7401 -0.8892 0.9478 31433TIP3 H255809 8.107 10.165 0.002 0.2591 -0.1546 0.1461 31434TIP3 OH255810 7.436 1.413 10.745 0.3595 -0.1933 -0.3113 31434TIP3 H155811 7.498 1.340 10.744 0.4996 -0.0766 -0.1860 31434TIP3 H255812 7.466 1.468 10.817 -1.5554 -1.5810 1.6698 31435TIP3 OH255813 4.463 8.084 10.848 -0.1077 0.5095 0.0494 31435TIP3 H155814 4.392 8.106 10.909 -1.5110 -0.9724 -0.9556 31435TIP3 H255815 4.503 8.006 10.886 0.9757 1.2769 0.5557 31436TIP3 OH255816 1.150 7.718 9.752 -1.0046 -0.4529 -0.5420 31436TIP3 H155817 1.204 7.643 9.730 0.9846 0.7417 0.0134 31436TIP3 H255818 1.143 7.716 9.848 0.2305 0.7875 -0.3970 31437TIP3 OH255819 9.617 12.031 10.634 -0.0901 -0.0965 -0.4136 31437TIP3 H155820 9.631 12.015 10.540 1.3805 1.5465 -0.5287 31437TIP3 H255821 9.609 11.944 10.672 -0.3518 -0.8174 -2.0028 31438TIP3 OH255822 2.067 7.565 2.420 -0.2114 -0.3550 0.1401 31438TIP3 H155823 2.043 7.568 2.512 -1.2988 1.2951 -0.1546 31438TIP3 H255824 2.139 7.501 2.416 0.8595 0.5999 2.3394 31439TIP3 OH255825 3.287 8.504 2.173 0.6365 0.5646 0.3157 31439TIP3 H155826 3.238 8.496 2.091 -0.9576 -0.6389 1.3146 31439TIP3 H255827 3.280 8.417 2.213 -0.7444 1.7344 2.8508 31440TIP3 OH255828 6.612 7.946 10.402 0.2945 -0.2756 -0.0957 31440TIP3 H155829 6.661 7.985 10.330 -0.8027 0.0345 -0.6950 31440TIP3 H255830 6.520 7.956 10.377 -0.1751 0.9062 1.8700 31441TIP3 OH255831 11.414 6.942 9.211 -0.0441 -0.0760 -0.7516 31441TIP3 H155832 11.334 6.978 9.172 0.5331 3.9001 1.2847 31441TIP3 H255833 11.485 6.978 9.158 0.5415 0.2744 0.2567 31442TIP3 OH255834 4.901 6.269 0.873 -0.1769 -0.2214 0.7396 31442TIP3 H155835 4.931 6.269 0.782 0.6564 0.2389 1.0056 31442TIP3 H255836 4.945 6.194 0.913 -0.9698 -0.7513 0.6326 31443TIP3 OH255837 8.164 8.179 1.700 0.4179 -0.2463 -0.3824 31443TIP3 H155838 8.108 8.103 1.717 -0.5292 0.3867 -0.6017 31443TIP3 H255839 8.148 8.238 1.774 0.7524 -0.0358 -0.4746 31444TIP3 OH255840 11.283 9.785 2.649 0.5480 0.0658 0.2923 31444TIP3 H155841 11.262 9.765 2.558 0.1799 0.6021 0.2533 31444TIP3 H255842 11.254 9.708 2.698 2.1727 -0.9121 -0.1979 31445TIP3 OH255843 8.817 4.830 7.484 0.4664 -0.2168 -0.2493 31445TIP3 H155844 8.901 4.832 7.529 -0.9033 -0.5256 2.5457 31445TIP3 H255845 8.796 4.736 7.478 0.3626 -0.1446 -1.0228 31446TIP3 OH255846 4.905 9.448 0.204 0.2114 -0.0047 0.1293 31446TIP3 H155847 4.933 9.530 0.243 0.2246 0.1284 -0.1537 31446TIP3 H255848 4.960 9.438 0.126 1.4897 -1.2114 1.1447 31447TIP3 OH255849 11.277 7.135 3.673 0.2301 0.1121 -0.6206 31447TIP3 H155850 11.346 7.069 3.680 1.3022 1.1840 -0.7898 31447TIP3 H255851 11.284 7.169 3.584 0.4759 1.2623 -0.1889 31448TIP3 OH255852 5.184 4.812 2.353 -0.4086 -0.1707 0.0831 31448TIP3 H155853 5.239 4.861 2.414 1.3234 -0.6118 -1.0437 31448TIP3 H255854 5.110 4.871 2.335 0.0456 0.7375 1.0884 31449TIP3 OH255855 3.311 7.482 2.337 -0.5030 -0.1549 -0.2360 31449TIP3 H155856 3.257 7.452 2.264 -0.2724 -3.1867 0.7150 31449TIP3 H255857 3.272 7.442 2.414 2.5471 -1.8641 0.5945 31450TIP3 OH255858 7.863 11.964 7.835 0.2186 -0.1585 0.1290 31450TIP3 H155859 7.772 11.987 7.854 -0.2397 -1.7109 -0.0895 31450TIP3 H255860 7.859 11.915 7.753 1.1792 -0.8099 0.4555 31451TIP3 OH255861 11.319 7.329 0.348 -0.5751 0.5503 0.5670 31451TIP3 H155862 11.258 7.266 0.310 1.6161 -1.0419 -0.5329 31451TIP3 H255863 11.268 7.375 0.415 -3.0976 -0.2472 -0.6932 31452TIP3 OH255864 4.512 2.818 9.446 -0.2053 0.4796 0.2489 31452TIP3 H155865 4.491 2.764 9.522 -1.3943 1.1282 0.3993 31452TIP3 H255866 4.445 2.796 9.381 0.2599 0.6021 -0.2778 31453TIP3 OH255867 0.904 10.177 9.250 0.3516 0.1254 0.0667 31453TIP3 H155868 0.915 10.175 9.345 0.6528 4.1004 0.2678 31453TIP3 H255869 0.813 10.202 9.236 -0.2026 -2.1519 -0.8253 31454TIP3 OH255870 1.486 0.198 3.661 0.6469 0.1510 0.2194 31454TIP3 H155871 1.445 0.285 3.664 0.5970 0.1838 -0.8910 31454TIP3 H255872 1.548 0.199 3.733 -1.2769 0.1001 1.9647 31455TIP3 OH255873 3.146 12.072 8.955 0.5997 0.1428 -0.1337 31455TIP3 H155874 3.081 12.122 8.905 0.3545 -1.6584 -1.7478 31455TIP3 H255875 3.224 12.128 8.957 0.2474 0.7349 -1.6022 31456TIP3 OH255876 0.792 7.182 10.668 0.1900 0.1727 -0.8909 31456TIP3 H155877 0.869 7.210 10.620 2.3262 -2.6432 0.5839 31456TIP3 H255878 0.762 7.104 10.623 -0.1613 -0.2523 0.0422 31457TIP3 OH255879 6.233 4.799 2.011 0.1428 0.1776 0.4930 31457TIP3 H155880 6.149 4.837 2.037 0.5058 1.4113 -0.0690 31457TIP3 H255881 6.229 4.709 2.044 -1.7158 -0.0410 -0.2021 31458TIP3 OH255882 10.769 8.536 9.516 0.0573 0.2044 0.4843 31458TIP3 H155883 10.827 8.609 9.535 2.2548 -1.3301 0.0583 31458TIP3 H255884 10.713 8.567 9.445 1.9110 1.0329 -0.6729 31459TIP3 OH255885 0.564 0.344 3.417 -0.0290 -0.0597 0.2960 31459TIP3 H155886 0.486 0.306 3.459 -0.0936 -0.0604 0.1777 31459TIP3 H255887 0.552 0.439 3.425 0.7532 -0.0545 1.7261 31460TIP3 OH255888 0.564 3.650 2.381 0.2846 0.1045 0.2021 31460TIP3 H155889 0.482 3.624 2.341 1.3212 -0.7242 -1.5112 31460TIP3 H255890 0.544 3.733 2.426 -1.7190 -0.6924 0.8597 31461TIP3 OH255891 6.050 2.933 2.659 0.6570 -0.1932 -0.3425 31461TIP3 H155892 6.091 2.951 2.744 -0.6573 1.3057 0.0269 31461TIP3 H255893 6.106 2.978 2.596 0.2062 0.9249 0.0349 31462TIP3 OH255894 5.876 8.304 10.692 0.0272 0.2549 -0.2462 31462TIP3 H155895 5.795 8.268 10.657 1.4776 -0.6418 -2.9760 31462TIP3 H255896 5.874 8.397 10.667 -1.0446 0.7833 1.5980 31463TIP3 OH255897 7.614 10.180 2.095 0.0377 0.2095 -0.4621 31463TIP3 H155898 7.630 10.111 2.031 -0.5408 1.0353 -1.5339 31463TIP3 H255899 7.696 10.227 2.101 1.5709 -2.4387 2.7538 31464TIP3 OH255900 1.977 3.052 9.897 0.3530 -0.2705 -0.4420 31464TIP3 H155901 1.927 3.134 9.901 -1.0547 -1.0327 -1.5974 31464TIP3 H255902 1.933 2.994 9.960 0.1576 -0.7533 -1.0226 31465TIP3 OH255903 1.314 8.509 2.293 0.2187 0.0019 -0.0618 31465TIP3 H155904 1.394 8.490 2.342 -0.6212 0.8819 1.7466 31465TIP3 H255905 1.243 8.487 2.354 -0.8778 0.9869 -0.9454 31466TIP3 OH255906 11.736 10.502 9.153 0.3099 0.2363 -0.5015 31466TIP3 H155907 11.707 10.422 9.109 -0.0352 0.3821 -0.5455 31466TIP3 H255908 11.717 10.487 9.246 1.7092 -0.3654 -0.2854 31467TIP3 OH255909 11.709 3.926 9.947 0.3816 -0.4106 -0.2524 31467TIP3 H155910 11.775 3.857 9.963 -0.8192 -1.9155 -1.4231 31467TIP3 H255911 11.693 3.964 10.033 0.4034 -2.2590 0.6298 31468TIP3 OH255912 4.783 2.492 2.488 -0.5977 0.4167 0.1190 31468TIP3 H155913 4.858 2.549 2.470 -0.9122 0.9953 0.6071 31468TIP3 H255914 4.817 2.426 2.548 0.0776 -0.6484 -1.3735 31469TIP3 OH255915 1.704 7.726 7.411 0.1482 -0.0734 0.1443 31469TIP3 H155916 1.754 7.803 7.441 -1.0499 0.8396 -0.1282 31469TIP3 H255917 1.739 7.654 7.463 -0.2979 1.0682 2.1413 31470TIP3 OH255918 0.126 7.770 10.083 0.5827 0.3581 -0.3646 31470TIP3 H155919 0.069 7.813 10.148 2.2479 1.5557 0.3567 31470TIP3 H255920 0.119 7.677 10.105 1.0324 0.7165 1.5388 31471TIP3 OH255921 3.166 4.738 11.061 -0.2969 -0.2530 -0.1942 31471TIP3 H155922 3.211 4.697 10.987 1.7174 0.6768 0.4621 31471TIP3 H255923 3.130 4.819 11.025 0.8062 0.2700 -0.1411 31472TIP3 OH255924 9.804 7.522 10.074 0.6125 -0.6047 -0.5015 31472TIP3 H155925 9.847 7.461 10.134 -0.2576 -0.1362 0.6340 31472TIP3 H255926 9.710 7.507 10.087 0.3792 0.7735 -0.3874 31473TIP3 OH255927 1.991 9.330 8.944 0.7502 -0.1816 0.5217 31473TIP3 H155928 1.999 9.237 8.962 -1.6996 -0.3223 1.2778 31473TIP3 H255929 1.908 9.355 8.984 1.1480 2.2544 -0.0122 31474TIP3 OH255930 2.340 2.726 10.497 -0.2527 -0.2384 0.4618 31474TIP3 H155931 2.339 2.817 10.526 -2.4003 0.4810 -1.5880 31474TIP3 H255932 2.365 2.676 10.575 0.6322 2.0372 1.7290 31475TIP3 OH255933 4.293 0.219 3.567 -0.5231 -0.3338 0.3001 31475TIP3 H155934 4.210 0.173 3.580 -1.6563 1.7384 0.9073 31475TIP3 H255935 4.306 0.268 3.648 -0.3144 1.7736 -0.9541 31476TIP3 OH255936 6.530 1.916 8.785 0.2001 0.7519 0.2073 31476TIP3 H155937 6.485 1.839 8.819 0.3061 0.4052 -0.4336 31476TIP3 H255938 6.506 1.920 8.693 0.5124 1.2606 0.1409 31477TIP3 OH255939 11.034 7.734 1.609 0.1988 0.1628 0.4909 31477TIP3 H155940 11.045 7.766 1.698 1.1065 1.2711 0.0103 31477TIP3 H255941 10.941 7.746 1.590 0.3333 1.6700 0.6745 31478TIP3 OH255942 1.435 4.522 0.468 -0.3139 0.2501 -0.1790 31478TIP3 H155943 1.521 4.503 0.506 -1.4125 -1.5510 1.6254 31478TIP3 H255944 1.409 4.440 0.425 -0.5627 1.2166 -1.9790 31479TIP3 OH255945 8.274 3.651 10.643 -0.4595 0.0767 0.7943 31479TIP3 H155946 8.265 3.652 10.738 1.9236 -0.6601 1.1025 31479TIP3 H255947 8.241 3.565 10.616 -1.1212 0.2799 0.9330 31480TIP3 OH255948 9.925 9.397 1.379 -0.3471 -0.6322 0.1465 31480TIP3 H155949 9.928 9.312 1.335 1.4952 -0.6808 0.2746 31480TIP3 H255950 10.008 9.438 1.357 -2.9166 3.2824 -3.8588 31481TIP3 OH255951 2.968 2.807 2.246 0.5882 -0.2812 0.0470 31481TIP3 H155952 2.984 2.713 2.231 1.0099 0.0029 -1.4614 31481TIP3 H255953 2.884 2.824 2.205 -0.0172 -0.1967 1.2789 31482TIP3 OH255954 10.581 2.433 1.009 0.2972 0.6519 0.3542 31482TIP3 H155955 10.490 2.416 0.987 0.1674 1.6733 0.0459 31482TIP3 H255956 10.622 2.347 1.012 -0.7024 0.1732 0.6289 31483TIP3 OH255957 10.925 4.730 0.241 -0.1898 -0.7244 -0.5108 31483TIP3 H155958 11.013 4.767 0.231 0.8006 -3.3564 -3.3738 31483TIP3 H255959 10.871 4.779 0.180 0.1761 -1.3478 -1.3562 31484TIP3 OH255960 2.297 11.984 7.906 -0.3340 -0.5294 0.0625 31484TIP3 H155961 2.262 11.979 7.995 2.4766 -0.2614 1.3106 31484TIP3 H255962 2.370 11.921 7.906 1.1351 1.0597 -1.3071 31485TIP3 OH255963 10.913 11.691 1.664 -0.1266 0.4449 0.0488 31485TIP3 H155964 10.906 11.773 1.614 2.7246 0.9617 0.3228 31485TIP3 H255965 10.918 11.623 1.597 -3.6446 0.2441 -0.1808 31486TIP3 OH255966 2.196 11.755 2.856 0.0443 -0.3675 0.0095 31486TIP3 H155967 2.198 11.743 2.761 -0.8940 -0.1259 -0.0459 31486TIP3 H255968 2.103 11.758 2.878 0.2567 -0.3429 0.9278 31487TIP3 OH255969 1.760 3.510 2.552 0.3548 -0.6507 0.6947 31487TIP3 H155970 1.801 3.570 2.614 2.0740 0.6826 -1.5638 31487TIP3 H255971 1.667 3.531 2.555 0.6535 0.6780 1.4740 31488TIP3 OH255972 7.105 4.551 3.083 -0.3023 -0.0375 0.0764 31488TIP3 H155973 7.067 4.489 3.021 2.5089 -0.1750 -1.6989 31488TIP3 H255974 7.048 4.547 3.160 -1.2445 -3.5128 -0.6428 31489TIP3 OH255975 7.105 1.675 2.435 -0.6886 -0.6662 0.0024 31489TIP3 H155976 7.150 1.642 2.513 1.1108 -0.1314 -0.7658 31489TIP3 H255977 7.135 1.618 2.364 0.7506 1.1902 -0.9585 31490TIP3 OH255978 11.815 4.940 1.964 0.0081 0.1955 0.1916 31490TIP3 H155979 11.901 4.948 1.922 1.3614 -0.4583 2.6212 31490TIP3 H255980 11.796 4.846 1.962 0.4400 0.0526 1.5584 31491TIP3 OH255981 11.285 4.594 8.389 -0.0963 0.3878 -0.0701 31491TIP3 H155982 11.337 4.524 8.430 -0.4293 0.4609 0.4889 31491TIP3 H255983 11.197 4.582 8.425 -0.0847 1.2905 0.2747 31492TIP3 OH255984 8.879 8.096 10.162 0.3831 0.0884 -0.4525 31492TIP3 H155985 8.878 8.003 10.187 -0.4715 0.1950 -0.0550 31492TIP3 H255986 8.971 8.121 10.169 0.5359 -0.5645 0.0820 31493TIP3 OH255987 2.551 7.656 2.370 0.1559 -0.2826 0.0129 31493TIP3 H155988 2.573 7.724 2.307 -1.6681 -0.3878 -0.7956 31493TIP3 H255989 2.551 7.702 2.455 0.9859 0.2308 -0.2524 31494TIP3 OH255990 9.785 3.914 9.652 0.0248 -0.2332 -0.0054 31494TIP3 H155991 9.768 3.922 9.745 1.0406 1.1149 0.0949 31494TIP3 H255992 9.700 3.930 9.610 -0.6460 -1.8193 0.6891 31495TIP3 OH255993 3.458 1.551 9.096 0.0650 -0.2860 -0.1138 31495TIP3 H155994 3.440 1.562 9.002 0.3230 -1.9838 -0.3994 31495TIP3 H255995 3.528 1.613 9.115 0.6883 -0.6057 -1.2869 31496TIP3 OH255996 10.580 0.645 0.029 -0.1828 -0.3295 0.0315 31496TIP3 H155997 10.650 0.687 0.079 0.2818 1.7400 -2.1638 31496TIP3 H255998 10.584 0.553 0.054 1.9487 0.0976 1.5229 31497TIP3 OH255999 6.437 8.338 8.938 -0.4001 0.3695 -0.6603 31497TIP3 H156000 6.466 8.411 8.884 -0.6567 -0.0528 -1.3844 31497TIP3 H256001 6.366 8.374 8.991 1.5266 1.5066 1.3593 31498TIP3 OH256002 11.643 6.238 7.456 0.2515 -0.2353 -0.8216 31498TIP3 H156003 11.632 6.302 7.386 -0.5185 0.1050 -0.4032 31498TIP3 H256004 11.680 6.161 7.413 1.6100 0.6219 -1.2575 31499TIP3 OH256005 7.627 7.766 1.421 0.0392 0.3647 -0.1743 31499TIP3 H156006 7.629 7.825 1.496 0.9181 -1.7032 1.5713 31499TIP3 H256007 7.536 7.738 1.414 -0.2824 1.5124 -0.7003 31500TIP3 OH256008 0.455 11.907 7.320 0.1980 -0.4221 -0.0444 31500TIP3 H156009 0.423 11.997 7.329 1.2517 -0.0037 -0.3967 31500TIP3 H256010 0.403 11.857 7.383 -0.2921 0.4511 0.2658 31501TIP3 OH256011 7.562 10.051 10.400 0.1188 -0.2242 0.3441 31501TIP3 H156012 7.653 10.026 10.388 0.4154 0.6395 0.7409 31501TIP3 H256013 7.547 10.120 10.335 -0.3509 -0.6038 0.0437 31502TIP3 OH256014 3.395 1.353 3.682 -0.0442 -0.2540 -0.1153 31502TIP3 H156015 3.363 1.352 3.772 -1.2552 -1.5580 -0.5121 31502TIP3 H256016 3.317 1.372 3.629 0.0605 -2.1308 -1.0317 31503TIP3 OH256017 10.764 5.895 0.508 0.3879 -0.1983 -0.2153 31503TIP3 H156018 10.794 5.983 0.486 1.2491 -0.0427 1.3865 31503TIP3 H256019 10.811 5.838 0.447 -0.6359 0.4600 -1.6668 31504TIP3 OH256020 11.271 7.759 2.024 0.4735 -0.0089 0.3012 31504TIP3 H156021 11.320 7.778 1.944 0.5487 0.9959 0.5696 31504TIP3 H256022 11.301 7.672 2.051 1.3497 0.1588 -0.1005 31505TIP3 OH256023 10.430 11.410 1.805 -0.3053 -0.2599 -0.1844 31505TIP3 H156024 10.445 11.489 1.753 0.7394 -0.1297 0.2825 31505TIP3 H256025 10.389 11.348 1.744 0.8185 -0.0882 -1.1604 31506TIP3 OH256026 8.373 1.865 1.440 0.5508 -0.0340 0.6998 31506TIP3 H156027 8.369 1.777 1.477 0.0067 -0.7155 -0.8953 31506TIP3 H256028 8.464 1.876 1.413 0.8915 0.3695 1.9588 31507TIP3 OH256029 4.785 0.672 8.569 -0.7438 0.2541 -0.3774 31507TIP3 H156030 4.835 0.702 8.493 -0.7827 -1.0956 -0.9512 31507TIP3 H256031 4.735 0.749 8.596 0.6130 1.2640 -0.6018 31508TIP3 OH256032 0.099 0.914 9.070 -0.3905 -0.6158 0.1828 31508TIP3 H156033 0.096 1.001 9.030 -0.5216 -0.6955 0.0171 31508TIP3 H256034 0.019 0.910 9.123 0.4965 0.0517 1.6430 31509TIP3 OH256035 5.110 10.224 7.422 1.0603 -0.0275 0.3688 31509TIP3 H156036 5.139 10.308 7.385 0.4844 -1.1814 -3.0921 31509TIP3 H256037 5.100 10.167 7.346 -1.5035 -2.3783 2.2734 31510TIP3 OH256038 6.740 2.081 10.903 -0.1048 0.0972 0.4394 31510TIP3 H156039 6.681 2.063 10.977 1.1355 0.8564 1.6577 31510TIP3 H256040 6.719 2.014 10.838 0.2621 -1.9562 2.3496 31511TIP3 OH256041 4.941 11.178 10.360 0.2167 -0.1428 0.0075 31511TIP3 H156042 4.868 11.137 10.315 1.7427 -1.2890 -1.5395 31511TIP3 H256043 4.933 11.149 10.451 0.4353 -2.7735 -0.7399 31512TIP3 OH256044 5.400 10.761 10.680 -0.3770 -0.3614 0.0037 31512TIP3 H156045 5.363 10.832 10.627 0.9080 0.6449 0.4223 31512TIP3 H256046 5.480 10.736 10.634 -0.3709 -0.9745 0.3306 31513TIP3 OH256047 4.692 10.175 3.744 0.5295 -0.1252 -0.3941 31513TIP3 H156048 4.766 10.131 3.701 0.0671 -1.0228 -0.2984 31513TIP3 H256049 4.733 10.242 3.799 1.2592 -0.4433 -0.5331 31514TIP3 OH256050 4.978 2.869 10.053 -0.1224 0.4079 -0.1173 31514TIP3 H156051 5.066 2.881 10.017 -0.4944 0.8082 -0.9060 31514TIP3 H256052 4.920 2.910 9.989 -0.8830 0.1809 0.4178 31515TIP3 OH256053 1.916 3.481 8.758 -0.3049 -0.1619 0.0439 31515TIP3 H156054 1.881 3.460 8.671 0.3913 1.3563 -0.6402 31515TIP3 H256055 1.847 3.531 8.800 -0.7692 -1.1681 0.5160 31516TIP3 OH256056 0.982 9.415 7.911 0.2169 0.4650 -0.4908 31516TIP3 H156057 1.007 9.407 7.819 -0.4148 1.2251 -0.7464 31516TIP3 H256058 1.006 9.505 7.934 0.5286 0.2252 0.1431 31517TIP3 OH256059 0.355 1.627 7.564 -0.0996 0.4040 -0.0592 31517TIP3 H156060 0.440 1.616 7.521 -0.9510 -1.0594 -1.5135 31517TIP3 H256061 0.346 1.721 7.578 0.5273 0.9109 -2.5945 31518TIP3 OH256062 0.913 7.268 1.296 -0.3014 0.0502 -0.0183 31518TIP3 H156063 0.829 7.253 1.253 -1.0857 -1.1716 1.7919 31518TIP3 H256064 0.889 7.301 1.383 1.1726 1.6407 -0.1842 31519TIP3 OH256065 11.474 10.630 0.039 -0.4667 -0.1962 0.2634 31519TIP3 H156066 11.435 10.645 11.021 -0.1697 1.8144 0.4232 31519TIP3 H256067 11.456 10.538 0.058 0.7083 -1.1009 -2.5463 31520TIP3 OH256068 3.056 6.452 8.363 -0.1954 0.0727 0.1772 31520TIP3 H156069 3.020 6.541 8.362 2.4671 1.2575 1.4264 31520TIP3 H256070 3.017 6.411 8.286 -2.4014 1.8982 0.1845 31521TIP3 OH256071 11.274 5.008 2.042 0.3219 1.1760 -0.4838 31521TIP3 H156072 11.341 4.960 1.993 0.3305 0.2269 0.4227 31521TIP3 H256073 11.195 4.954 2.035 0.3462 0.9655 0.5976 31522TIP3 OH256074 9.976 1.595 6.969 -0.1558 0.1919 0.8485 31522TIP3 H156075 9.902 1.542 6.941 0.0627 -0.1650 0.9329 31522TIP3 H256076 10.053 1.541 6.948 0.0175 -0.1196 2.1707 31523TIP3 OH256077 9.011 0.412 9.855 0.0077 -0.3569 -0.0496 31523TIP3 H156078 9.033 0.469 9.930 -0.2904 0.2212 -0.3934 31523TIP3 H256079 9.029 0.324 9.887 -1.2474 -0.2252 1.1356 31524TIP3 OH256080 0.362 6.513 2.642 -0.5691 0.2798 0.5066 31524TIP3 H156081 0.354 6.438 2.701 -0.4779 0.2801 0.5188 31524TIP3 H256082 0.408 6.479 2.566 0.4148 0.5730 0.9586 31525TIP3 OH256083 10.826 6.253 8.560 -0.4031 0.1661 -0.3339 31525TIP3 H156084 10.888 6.325 8.562 -0.3737 0.1645 -0.9974 31525TIP3 H256085 10.780 6.263 8.477 0.0197 -0.9289 -0.7155 31526TIP3 OH256086 11.657 6.148 2.724 0.1100 0.2024 -0.4799 31526TIP3 H156087 11.604 6.215 2.681 -1.1215 -1.0162 -0.9567 31526TIP3 H256088 11.596 6.104 2.784 1.1982 0.2949 0.7227 31527TIP3 OH256089 1.601 0.171 10.864 -0.0734 -0.0691 -0.0566 31527TIP3 H156090 1.628 0.198 10.777 0.6722 1.0228 0.4980 31527TIP3 H256091 1.671 0.201 10.922 -1.5042 1.0451 1.1741 31528TIP3 OH256092 4.101 10.004 0.030 -0.2740 -0.1761 0.1306 31528TIP3 H156093 4.067 10.019 0.119 -0.1784 1.4422 -0.0673 31528TIP3 H256094 4.033 9.953 11.054 -0.3330 -0.9767 1.1164 31529TIP3 OH256095 6.542 3.266 10.645 0.3011 -0.4673 -0.1360 31529TIP3 H156096 6.503 3.311 10.720 -0.3269 -0.8219 -0.2372 31529TIP3 H256097 6.530 3.173 10.665 0.5119 -0.5671 -0.4781 31530TIP3 OH256098 3.252 9.328 1.550 0.0369 0.0610 0.1810 31530TIP3 H156099 3.242 9.252 1.608 -1.2271 1.2623 1.6340 31530TIP3 H256100 3.347 9.337 1.540 0.2267 -1.5524 0.1621 31531TIP3 OH256101 5.202 10.031 3.632 -0.2067 -0.6099 -0.1846 31531TIP3 H156102 5.253 9.998 3.557 -0.2179 -2.6635 0.6468 31531TIP3 H256103 5.268 10.046 3.700 -0.3734 -0.3543 -0.0824 31532TIP3 OH256104 9.606 10.834 1.976 -0.1675 0.8452 -0.3835 31532TIP3 H156105 9.567 10.818 1.890 -0.8525 0.7801 -0.0669 31532TIP3 H256106 9.687 10.784 1.975 0.2672 1.5293 -1.3097 31533TIP3 OH256107 0.308 4.066 2.065 -0.8918 -0.2778 0.6179 31533TIP3 H156108 0.327 4.065 2.159 1.0762 -1.2633 0.2780 31533TIP3 H256109 0.213 4.075 2.060 -1.3193 -2.4715 2.7653 31534TIP3 OH256110 1.008 5.242 9.872 -0.2907 0.6873 -0.3718 31534TIP3 H156111 1.099 5.252 9.902 0.2614 -1.6331 -1.0556 31534TIP3 H256112 1.007 5.157 9.828 -3.1940 -0.2059 1.1435 31535TIP3 OH256113 9.849 5.258 10.759 0.2233 -0.2417 0.1494 31535TIP3 H156114 9.831 5.339 10.806 -1.2214 -0.6735 0.3951 31535TIP3 H256115 9.887 5.200 10.825 2.7072 0.6670 -0.3673 31536TIP3 OH256116 9.186 2.749 9.821 -0.4926 -0.7832 0.2078 31536TIP3 H156117 9.165 2.773 9.912 3.1279 0.5822 0.8435 31536TIP3 H256118 9.190 2.653 9.823 0.7837 -0.7449 1.8898 31537TIP3 OH256119 8.866 3.012 1.734 -0.0908 -0.0670 -0.1452 31537TIP3 H156120 8.885 3.079 1.669 2.8941 -0.4264 0.2035 31537TIP3 H256121 8.831 2.938 1.684 2.2521 -0.3776 -1.4603 31538TIP3 OH256122 4.256 9.075 8.796 -0.5859 0.4731 -0.4929 31538TIP3 H156123 4.307 9.085 8.876 -0.1319 -2.4659 -0.3095 31538TIP3 H256124 4.172 9.039 8.826 0.1288 -2.1229 -1.3492 31539TIP3 OH256125 10.304 4.013 0.012 -0.1068 -0.6142 0.5322 31539TIP3 H156126 10.327 4.043 10.992 0.0575 0.1950 0.8467 31539TIP3 H256127 10.366 3.943 0.030 -1.2811 -2.0386 -0.7028 31540TIP3 OH256128 8.455 0.114 3.532 -0.1876 -0.9996 -0.2485 31540TIP3 H156129 8.444 0.169 3.455 -2.5419 -3.0970 -1.5867 31540TIP3 H256130 8.524 0.052 3.508 1.1461 0.1474 0.5284 31541TIP3 OH256131 1.714 8.092 7.200 0.0602 0.0471 -0.3849 31541TIP3 H156132 1.805 8.062 7.205 0.0268 -0.0140 -0.0766 31541TIP3 H256133 1.707 8.156 7.270 -0.5223 -1.0186 0.5787 31542TIP3 OH256134 1.533 2.282 8.598 -0.7277 0.8257 0.1352 31542TIP3 H156135 1.571 2.293 8.685 0.3175 1.7920 -0.4165 31542TIP3 H256136 1.544 2.368 8.556 -2.1319 0.6784 -0.6024 31543TIP3 OH256137 4.218 5.521 0.997 -0.1505 0.0502 0.1627 31543TIP3 H156138 4.257 5.441 1.034 -1.9156 -1.3412 -0.8551 31543TIP3 H256139 4.293 5.570 0.962 0.9207 -1.4129 0.3228 31544TIP3 OH256140 2.174 9.298 8.301 -0.0226 -0.0837 0.2333 31544TIP3 H156141 2.152 9.239 8.373 -1.8588 -1.0701 -1.0372 31544TIP3 H256142 2.237 9.248 8.248 -1.3317 -0.8347 -0.6686 31545TIP3 OH256143 5.336 8.110 8.184 -0.2107 0.0703 -0.4955 31545TIP3 H156144 5.296 8.197 8.182 0.9592 0.6248 -0.8660 31545TIP3 H256145 5.279 8.058 8.240 0.3402 1.7184 1.7101 31546TIP3 OH256146 9.742 7.657 8.403 0.1369 0.0986 0.1741 31546TIP3 H156147 9.811 7.620 8.457 -0.3364 0.7243 1.2242 31546TIP3 H256148 9.723 7.588 8.339 2.1618 0.1536 -0.5667 31547TIP3 OH256149 3.284 9.978 1.233 -0.3338 0.1236 -0.6984 31547TIP3 H156150 3.343 10.020 1.171 0.3507 -0.7400 -0.6569 31547TIP3 H256151 3.254 9.899 1.188 -0.9909 0.2502 -0.4908 31548TIP3 OH256152 7.154 5.171 2.808 0.8320 0.2951 -0.0968 31548TIP3 H156153 7.104 5.107 2.860 1.8270 -1.0391 -0.7070 31548TIP3 H256154 7.117 5.256 2.832 -1.4210 -0.5828 -0.1919 31549TIP3 OH256155 6.172 4.963 9.252 0.3859 0.2614 0.1561 31549TIP3 H156156 6.234 4.955 9.179 0.4843 -0.2950 0.2965 31549TIP3 H256157 6.086 4.953 9.211 0.4999 -2.9343 0.4303 31550TIP3 OH256158 0.502 9.030 1.298 0.4359 -0.0533 -0.0920 31550TIP3 H156159 0.538 8.943 1.280 1.1798 -0.2806 2.1838 31550TIP3 H256160 0.548 9.059 1.377 -2.5169 0.7385 1.5001 31551TIP3 OH256161 1.579 11.265 0.791 0.3571 0.0414 1.0248 31551TIP3 H156162 1.483 11.267 0.789 0.3399 0.1447 1.6302 31551TIP3 H256163 1.603 11.345 0.838 0.6652 -0.8767 2.4874 31552TIP3 OH256164 7.338 4.971 2.707 -0.6071 -1.2910 0.1731 31552TIP3 H156165 7.298 5.052 2.740 -0.3538 -0.0724 -2.2644 31552TIP3 H256166 7.297 4.902 2.758 -1.7307 0.2722 1.5251 31553TIP3 OH256167 11.621 3.861 0.525 0.1620 -0.3513 -0.4826 31553TIP3 H156168 11.655 3.948 0.544 0.2562 -0.9662 2.6596 31553TIP3 H256169 11.696 3.802 0.539 -0.6491 -1.1756 0.5421 31554TIP3 OH256170 9.657 1.004 2.052 -0.0825 0.2724 -0.3848 31554TIP3 H156171 9.716 1.072 2.087 -3.2073 2.7751 0.5162 31554TIP3 H256172 9.592 0.991 2.121 0.1366 -3.5354 -0.6965 31555TIP3 OH256173 8.905 1.728 0.751 0.2815 -0.6362 0.3075 31555TIP3 H156174 8.879 1.750 0.662 0.8262 0.5797 0.4365 31555TIP3 H256175 8.999 1.711 0.745 0.4649 0.1723 0.7753 31556TIP3 OH256176 1.728 8.728 9.415 0.0998 -0.1891 -0.2553 31556TIP3 H156177 1.821 8.734 9.393 0.6602 -0.0065 1.9492 31556TIP3 H256178 1.683 8.751 9.333 1.9851 0.8940 -1.0723 31557TIP3 OH256179 5.788 4.849 8.809 -0.4523 -0.3057 0.1734 31557TIP3 H156180 5.707 4.889 8.841 0.2310 1.9296 -0.7073 31557TIP3 H256181 5.858 4.905 8.842 0.5466 -0.5126 -1.4532 31558TIP3 OH256182 1.231 5.224 7.390 -0.2339 0.3116 0.0243 31558TIP3 H156183 1.298 5.282 7.353 2.0682 -2.0801 0.1503 31558TIP3 H256184 1.218 5.157 7.322 -0.1134 -1.0155 1.2638 31559TIP3 OH256185 7.039 1.718 0.199 -0.6175 0.4918 0.2304 31559TIP3 H156186 7.052 1.756 0.112 -0.6341 -1.5335 -0.7188 31559TIP3 H256187 7.051 1.624 0.186 0.3434 0.2057 2.6203 31560TIP3 OH256188 6.109 11.811 0.006 -0.0936 -0.6604 -0.4896 31560TIP3 H156189 6.155 11.742 0.052 1.2612 0.1687 -0.5311 31560TIP3 H256190 6.089 11.774 10.987 -0.4429 -1.3816 -0.1044 31561TIP3 OH256191 10.544 4.960 8.543 -0.0103 -0.5781 0.1875 31561TIP3 H156192 10.623 4.915 8.573 -0.1127 -1.4169 -0.7334 31561TIP3 H256193 10.536 4.934 8.451 -0.7740 0.3485 -0.0233 31562TIP3 OH256194 6.200 9.283 7.329 -0.4526 0.6151 0.0858 31562TIP3 H156195 6.198 9.223 7.404 -2.7973 0.3377 -0.1306 31562TIP3 H256196 6.137 9.246 7.268 0.3663 1.6401 -1.4316 31563TIP3 OH256197 7.132 0.032 0.382 -0.0519 0.1733 -0.0915 31563TIP3 H156198 7.218 0.002 0.412 -0.7814 -2.1581 -0.1103 31563TIP3 H256199 7.132 0.012 0.288 -0.5746 0.2862 -0.1178 31564TIP3 OH256200 10.915 4.488 2.139 -0.3463 0.7226 -0.2282 31564TIP3 H156201 10.848 4.478 2.207 -0.8480 -1.6232 -0.9801 31564TIP3 H256202 10.994 4.454 2.179 -0.5282 -0.1938 -0.6352 31565TIP3 OH256203 10.118 7.354 0.650 -0.3424 0.1630 0.7291 31565TIP3 H156204 10.176 7.423 0.680 0.2762 -0.7096 1.5903 31565TIP3 H256205 10.146 7.336 0.560 0.1343 0.3528 0.8413 31566TIP3 OH256206 9.860 5.782 1.718 -0.0275 -0.0819 0.3984 31566TIP3 H156207 9.781 5.729 1.718 1.4247 -2.4306 -0.5254 31566TIP3 H256208 9.926 5.728 1.761 1.3314 1.3740 0.2738 31567TIP3 OH256209 11.163 6.259 0.383 0.0925 0.5130 0.2347 31567TIP3 H156210 11.172 6.326 0.451 0.7708 -0.4838 1.1814 31567TIP3 H256211 11.254 6.238 0.358 0.0623 -1.6698 1.6554 31568TIP3 OH256212 10.774 4.566 8.613 -0.3807 0.6337 -0.6557 31568TIP3 H156213 10.790 4.659 8.602 -0.5201 0.4913 -2.2404 31568TIP3 H256214 10.722 4.560 8.693 -2.3641 2.1542 -1.7336 31569TIP3 OH256215 8.683 2.701 0.375 0.0223 -0.7236 -0.2497 31569TIP3 H156216 8.779 2.698 0.380 0.1394 0.1264 -1.4695 31569TIP3 H256217 8.657 2.758 0.447 0.1013 -3.8261 2.4490 31570TIP3 OH256218 5.360 6.446 0.333 0.2214 -0.4398 -0.6370 31570TIP3 H156219 5.416 6.509 0.286 -1.8908 3.8120 1.9012 31570TIP3 H256220 5.281 6.439 0.279 0.1878 -0.3055 -0.6071 31571TIP3 OH256221 9.873 10.404 0.745 0.3317 -0.1149 -0.0389 31571TIP3 H156222 9.890 10.477 0.687 -1.7372 0.3347 -0.1787 31571TIP3 H256223 9.808 10.351 0.698 -0.9232 -0.0664 1.5484 31572TIP3 OH256224 2.469 8.205 2.804 -0.1892 -0.6357 -0.9731 31572TIP3 H156225 2.490 8.204 2.898 -0.5252 2.2862 -0.7583 31572TIP3 H256226 2.554 8.215 2.761 -0.2668 3.1918 -0.5679 31573TIP3 OH256227 3.664 2.950 8.528 -0.4620 -0.1655 -0.8523 31573TIP3 H156228 3.648 2.943 8.622 0.6361 -0.4758 -0.6681 31573TIP3 H256229 3.683 2.861 8.500 -2.0288 -0.2760 -1.6314 31574TIP3 OH256230 5.109 9.421 2.454 -0.0633 0.4178 0.0204 31574TIP3 H156231 5.193 9.377 2.464 -0.7016 -0.4263 2.0843 31574TIP3 H256232 5.087 9.409 2.361 1.4341 -0.5318 -0.2494 31575TIP3 OH256233 2.484 7.929 10.017 0.3300 -0.0150 0.1129 31575TIP3 H156234 2.453 7.854 10.068 -0.6746 0.2761 -0.0592 31575TIP3 H256235 2.577 7.910 10.000 0.6790 -0.1470 1.9864 31576TIP3 OH256236 9.439 0.768 3.273 0.3959 0.1610 -0.2720 31576TIP3 H156237 9.526 0.797 3.300 -0.5508 1.6472 1.5047 31576TIP3 H256238 9.431 0.795 3.182 1.3941 1.0782 -0.1065 31577TIP3 OH256239 10.263 8.990 10.483 0.2721 -0.2161 -0.3620 31577TIP3 H156240 10.277 9.084 10.495 -0.5619 -0.1224 -0.1074 31577TIP3 H256241 10.238 8.958 10.570 -0.0577 -0.5649 -0.5835 31578TIP3 OH256242 10.834 1.971 8.025 0.2438 -0.2743 0.5642 31578TIP3 H156243 10.873 1.938 7.944 0.3383 0.0253 0.4839 31578TIP3 H256244 10.826 2.066 8.010 0.2524 -0.2207 0.9029 31579TIP3 OH256245 2.052 8.898 8.151 0.0210 0.1819 -0.1495 31579TIP3 H156246 2.085 8.836 8.216 0.0836 -0.8277 -1.1157 31579TIP3 H256247 1.992 8.955 8.199 2.2031 1.3064 1.4102 31580TIP3 OH256248 11.842 6.904 1.101 -0.5199 0.8330 -0.2842 31580TIP3 H156249 11.856 6.816 1.067 -0.2268 0.2278 1.3057 31580TIP3 H256250 11.910 6.957 1.060 0.4342 -0.0757 0.0705 31581TIP3 OH256251 11.572 3.945 2.576 -0.7061 -0.6841 0.3356 31581TIP3 H156252 11.482 3.914 2.560 -0.3978 -0.1147 -3.2923 31581TIP3 H256253 11.563 4.010 2.646 -3.5957 1.1775 -1.5486 31582TIP3 OH256254 6.088 3.261 2.948 -0.2636 0.2794 -0.1256 31582TIP3 H156255 6.119 3.349 2.930 0.8252 -0.0190 0.2172 31582TIP3 H256256 6.140 3.205 2.891 0.4021 -0.3039 1.0265 31583TIP3 OH256257 5.757 1.521 9.921 -0.2639 0.1431 0.5358 31583TIP3 H156258 5.813 1.479 9.857 -0.0457 1.4329 -0.1523 31583TIP3 H256259 5.687 1.458 9.938 0.2999 -0.6642 -0.1135 31584TIP3 OH256260 9.061 8.443 8.321 0.4493 -0.1574 0.0453 31584TIP3 H156261 9.018 8.364 8.355 -0.5252 -0.0000 -0.7852 31584TIP3 H256262 9.070 8.426 8.227 2.6056 -0.3615 0.2402 31585TIP3 OH256263 4.013 7.667 0.440 -0.1045 -0.8159 0.0728 31585TIP3 H156264 4.024 7.704 0.352 -0.4583 0.2560 0.4613 31585TIP3 H256265 3.980 7.578 0.425 -3.2199 0.3690 -0.8905 31586TIP3 OH256266 6.997 6.254 1.717 0.0432 -0.2606 -0.3332 31586TIP3 H156267 7.016 6.245 1.810 1.5528 2.2821 -0.3058 31586TIP3 H256268 7.050 6.186 1.675 -0.1810 -1.0365 0.6000 31587TIP3 OH256269 10.891 0.454 8.558 -0.2458 -0.3989 -0.3363 31587TIP3 H156270 10.814 0.422 8.509 1.5715 -2.9591 -1.7781 31587TIP3 H256271 10.947 0.377 8.566 2.4070 1.4753 0.2236 31588TIP3 OH256272 0.133 4.364 3.034 -0.1255 -0.1268 -0.4175 31588TIP3 H156273 0.216 4.358 2.985 0.9931 -0.3961 1.4372 31588TIP3 H256274 0.113 4.273 3.057 -0.9406 -0.0585 -0.8261 31589TIP3 OH256275 6.918 3.325 7.853 -0.1357 -0.3571 0.0122 31589TIP3 H156276 6.869 3.404 7.876 2.1723 1.5359 -1.1265 31589TIP3 H256277 6.859 3.275 7.798 -1.1392 1.3520 -0.5397 31590TIP3 OH256278 0.534 2.940 2.097 0.3897 0.1666 0.4433 31590TIP3 H156279 0.588 2.875 2.143 -0.0871 -0.2790 0.3748 31590TIP3 H256280 0.502 2.997 2.167 3.1713 2.1811 0.2811 31591TIP3 OH256281 8.216 11.410 11.044 -0.1559 -0.0130 -0.1823 31591TIP3 H156282 8.124 11.387 11.034 -0.4788 1.1012 0.0696 31591TIP3 H256283 8.260 11.327 11.060 -1.2195 -0.4906 0.3979 31592TIP3 OH256284 8.547 10.573 10.012 0.4907 0.4373 0.3694 31592TIP3 H156285 8.518 10.619 10.091 -0.5948 -0.3249 0.4372 31592TIP3 H256286 8.642 10.565 10.021 0.6670 2.2910 0.5440 31593TIP3 OH256287 0.099 3.378 10.506 0.8055 -0.6216 0.2044 31593TIP3 H156288 0.170 3.324 10.540 0.4886 -1.0293 0.2242 31593TIP3 H256289 0.037 3.385 10.579 -0.6157 -2.7594 -0.7021 31594TIP3 OH256290 10.130 0.803 1.903 0.5525 0.6154 0.2274 31594TIP3 H156291 10.044 0.812 1.944 0.8310 -0.2607 1.0548 31594TIP3 H256292 10.174 0.736 1.955 1.2592 0.1030 -0.9906 31595TIP3 OH256293 9.254 5.172 1.281 -0.9890 0.3958 -0.3306 31595TIP3 H156294 9.318 5.236 1.249 0.4313 -0.6612 0.3190 31595TIP3 H256295 9.273 5.164 1.374 0.2619 -2.4508 -0.7337 31596TIP3 OH256296 6.003 3.499 0.776 -0.4226 0.1209 0.4963 31596TIP3 H156297 5.964 3.412 0.786 -1.6583 0.5378 -0.5608 31596TIP3 H256298 5.933 3.560 0.799 0.1868 0.8632 0.4080 31597TIP3 OH256299 7.497 5.812 8.639 -0.0452 0.2035 0.7793 31597TIP3 H156300 7.581 5.853 8.616 -0.2106 0.1035 -0.0119 31597TIP3 H256301 7.517 5.762 8.719 1.0030 -0.9537 -0.1582 31598TIP3 OH256302 0.575 9.199 6.947 -0.0409 0.6975 -0.2481 31598TIP3 H156303 0.624 9.189 7.028 -1.5044 0.3516 0.6378 31598TIP3 H256304 0.609 9.132 6.889 1.6577 1.5360 -0.2827 31599TIP3 OH256305 0.562 1.037 7.419 0.1783 0.1172 0.2647 31599TIP3 H156306 0.508 0.986 7.358 0.0112 0.1743 0.3652 31599TIP3 H256307 0.644 1.052 7.371 -0.7436 2.0548 -0.8489 31600TIP3 OH256308 6.521 7.552 9.509 -0.0173 0.0059 -0.4401 31600TIP3 H156309 6.475 7.615 9.452 -1.6220 0.8608 1.6435 31600TIP3 H256310 6.560 7.606 9.578 2.1433 -0.9645 -0.8204 31601TIP3 OH256311 10.495 2.324 9.050 0.3708 0.6689 0.1493 31601TIP3 H156312 10.402 2.349 9.058 -0.1916 -1.6851 2.2556 31601TIP3 H256313 10.541 2.386 9.106 -0.1064 1.0111 0.1774 31602TIP3 OH256314 4.256 6.265 1.383 -0.0572 -0.1311 0.4066 31602TIP3 H156315 4.347 6.247 1.407 0.1412 0.4697 0.1397 31602TIP3 H256316 4.228 6.188 1.334 0.4743 -0.1000 0.0452 31603TIP3 OH256317 4.344 11.063 7.682 0.3824 0.4598 -0.8284 31603TIP3 H156318 4.424 11.114 7.696 1.1538 -0.7308 -0.7469 31603TIP3 H256319 4.323 11.078 7.590 -0.5498 2.4770 -0.3459 31604TIP3 OH256320 4.681 2.012 0.457 -0.1512 0.9315 -0.4148 31604TIP3 H156321 4.693 2.027 0.364 -0.5241 0.1964 -0.5855 31604TIP3 H256322 4.700 2.096 0.498 -0.1710 1.3029 -1.1665 31605TIP3 OH256323 1.823 4.128 9.748 -0.1390 0.5244 -0.1217 31605TIP3 H156324 1.919 4.119 9.747 -0.1508 0.3907 -0.0345 31605TIP3 H256325 1.793 4.063 9.684 -0.1049 1.3743 -1.0265 31606TIP3 OH256326 9.231 8.506 10.791 0.0101 0.6195 0.3937 31606TIP3 H156327 9.140 8.514 10.821 -0.6141 -2.1614 -0.4762 31606TIP3 H256328 9.224 8.472 10.702 1.9163 0.3417 0.3129 31607TIP3 OH256329 6.073 4.945 0.215 -0.3517 -0.4871 -0.2844 31607TIP3 H156330 6.133 4.870 0.214 -1.0498 -1.0984 0.8267 31607TIP3 H256331 6.078 4.979 0.305 -0.4644 0.4529 -0.6258 31608TIP3 OH256332 6.270 2.856 8.898 0.6221 -0.1036 0.6921 31608TIP3 H156333 6.356 2.821 8.875 -0.1797 -1.1758 -0.8619 31608TIP3 H256334 6.245 2.911 8.823 -1.0328 -1.7472 -0.0453 31609TIP3 OH256335 11.958 3.918 2.135 -0.2333 -0.2382 -0.4961 31609TIP3 H156336 11.963 3.937 2.042 0.4331 1.1611 -0.2040 31609TIP3 H256337 12.026 3.973 2.174 -0.1843 -1.1471 0.7665 31610TIP3 OH256338 11.742 11.641 9.045 -0.0265 -0.3217 -0.0160 31610TIP3 H156339 11.833 11.640 9.017 0.3564 -0.0842 1.1603 31610TIP3 H256340 11.739 11.703 9.117 -0.8276 -1.3451 0.8718 31611TIP3 OH256341 9.918 2.010 7.229 -0.1186 0.7400 0.0549 31611TIP3 H156342 9.913 2.023 7.135 2.5978 1.0193 -0.1249 31611TIP3 H256343 9.934 2.098 7.264 -2.7544 0.9374 1.0297 31612TIP3 OH256344 11.012 7.803 1.882 0.2483 0.6896 -0.3133 31612TIP3 H156345 10.942 7.857 1.919 0.1160 0.1825 0.1959 31612TIP3 H256346 11.093 7.845 1.911 0.1772 1.6741 -1.4780 31613TIP3 OH256347 5.460 11.137 8.892 0.2770 0.4500 0.8243 31613TIP3 H156348 5.521 11.204 8.922 0.9491 0.6734 -0.9018 31613TIP3 H256349 5.407 11.180 8.826 0.6498 -0.6491 -0.2423 31614TIP3 OH256350 6.817 5.678 10.410 -0.2636 -0.6100 0.2587 31614TIP3 H156351 6.779 5.621 10.477 -0.6105 -2.6684 -1.5829 31614TIP3 H256352 6.741 5.723 10.372 -1.1013 -4.2012 -2.9390 31615TIP3 OH256353 1.165 3.075 0.665 -0.2105 0.6518 0.2393 31615TIP3 H156354 1.241 3.024 0.695 -1.9837 -1.5252 1.3131 31615TIP3 H256355 1.091 3.015 0.674 -2.0500 2.5856 -1.0804 31616TIP3 OH256356 6.890 4.325 0.449 -0.3574 0.0222 0.7090 31616TIP3 H156357 6.944 4.400 0.475 -0.5076 0.5738 -0.5139 31616TIP3 H256358 6.811 4.365 0.411 -0.1052 -0.7309 -0.6503 31617TIP3 OH256359 5.078 5.486 10.387 0.5181 0.0961 0.1130 31617TIP3 H156360 5.005 5.496 10.326 0.5317 -1.5571 -0.2279 31617TIP3 H256361 5.150 5.534 10.346 -0.2871 1.5612 0.3470 31618TIP3 OH256362 6.259 10.973 2.538 0.0893 0.3314 -0.5643 31618TIP3 H156363 6.281 10.956 2.630 -1.6169 -0.5584 -0.2647 31618TIP3 H256364 6.254 10.886 2.499 -0.3705 0.6375 -1.1972 31619TIP3 OH256365 9.880 9.441 2.241 0.1514 0.1825 -0.3557 31619TIP3 H156366 9.849 9.531 2.233 -0.5518 -0.1074 -1.0915 31619TIP3 H256367 9.905 9.432 2.333 0.1437 1.0996 -0.2590 31620TIP3 OH256368 10.229 1.150 9.596 -0.5075 -0.5158 -0.3013 31620TIP3 H156369 10.192 1.062 9.604 2.1684 -1.9355 -1.9687 31620TIP3 H256370 10.200 1.181 9.511 -0.5811 -0.2261 -0.1725 31621TIP3 OH256371 3.057 2.099 2.782 0.1620 -0.9630 -0.0648 31621TIP3 H156372 3.059 2.130 2.692 -1.3822 1.2061 0.5638 31621TIP3 H256373 2.967 2.071 2.797 0.6796 -2.4526 0.4884 31622TIP3 OH256374 1.760 8.512 7.774 -0.1260 -0.1303 0.1727 31622TIP3 H156375 1.825 8.464 7.825 -1.3146 -1.9392 0.0944 31622TIP3 H256376 1.809 8.551 7.702 1.2029 0.5032 1.3802 31623TIP3 OH256377 4.728 2.621 0.726 -0.2737 0.1297 0.7617 31623TIP3 H156378 4.774 2.657 0.802 0.0648 1.3123 0.0201 31623TIP3 H256379 4.797 2.610 0.660 -0.6259 -0.5621 0.4945 31624TIP3 OH256380 6.108 0.667 8.188 -0.0786 -0.0505 0.3786 31624TIP3 H156381 6.201 0.679 8.210 0.0317 -0.3745 0.1000 31624TIP3 H256382 6.097 0.709 8.103 0.1120 -1.1192 -0.1897 31625TIP3 OH256383 10.973 10.084 3.251 0.0232 -0.0849 0.1846 31625TIP3 H156384 10.944 10.159 3.304 0.6619 0.0072 0.4087 31625TIP3 H256385 11.057 10.059 3.289 0.7966 0.3634 -1.1603 31626TIP3 OH256386 1.858 4.584 2.007 -0.3492 -0.4482 -0.2913 31626TIP3 H156387 1.802 4.507 2.001 -1.2170 0.1859 -0.6437 31626TIP3 H256388 1.938 4.559 1.962 -0.0669 -1.5938 0.7816 31627TIP3 OH256389 10.242 3.427 2.450 0.2798 0.1311 -0.3708 31627TIP3 H156390 10.219 3.436 2.542 0.0335 1.3172 -0.5422 31627TIP3 H256391 10.242 3.332 2.435 -0.8672 -0.0383 0.5420 31628TIP3 OH256392 1.980 9.731 10.407 0.5934 -0.5283 0.3114 31628TIP3 H156393 1.894 9.712 10.444 0.7471 -1.4691 0.2143 31628TIP3 H256394 1.964 9.797 10.340 -0.3828 -2.1327 -1.1245 31629TIP3 OH256395 3.574 5.570 10.002 0.4169 -0.0070 -0.5712 31629TIP3 H156396 3.611 5.601 10.085 0.8338 1.2841 -1.2196 31629TIP3 H256397 3.582 5.644 9.943 1.0753 -1.2438 -2.0817 31630TIP3 OH256398 1.881 3.811 10.931 -0.8372 -0.3422 0.2277 31630TIP3 H156399 1.854 3.902 10.920 0.9227 0.5299 2.4317 31630TIP3 H256400 1.924 3.788 10.849 -3.1998 -0.0024 -1.2210 31631TIP3 OH256401 6.975 3.050 11.011 -0.2384 -0.8598 -0.4929 31631TIP3 H156402 6.895 3.102 11.000 0.1852 -0.3867 -1.4799 31631TIP3 H256403 7.046 3.113 11.001 0.2723 -1.4616 -0.7364 31632TIP3 OH256404 5.869 7.108 0.290 -0.0288 0.1339 -0.3915 31632TIP3 H156405 5.822 7.174 0.239 -0.9616 -0.5552 -0.4529 31632TIP3 H256406 5.870 7.143 0.379 0.0017 0.5018 -0.5332 31633TIP3 OH256407 1.202 7.438 8.889 -0.4888 -0.2321 -0.1039 31633TIP3 H156408 1.286 7.445 8.934 0.2056 -1.3159 -1.1783 31633TIP3 H256409 1.194 7.518 8.838 -0.3099 0.0672 0.3367 31634TIP3 OH256410 1.918 9.229 1.103 -0.5704 0.2667 0.3599 31634TIP3 H156411 1.930 9.189 1.189 2.0963 -2.4730 -1.1004 31634TIP3 H256412 1.865 9.165 1.055 -0.0653 0.6474 -0.7237 31635TIP3 OH256413 11.958 7.671 10.088 -0.2409 0.6849 0.2761 31635TIP3 H156414 12.021 7.732 10.126 1.8011 -0.5945 -0.9031 31635TIP3 H256415 11.974 7.588 10.134 -0.3822 0.1098 -0.6806 31636TIP3 OH256416 7.480 0.366 9.230 0.2984 0.2045 0.0037 31636TIP3 H156417 7.518 0.282 9.203 -0.2604 -0.0293 -0.0602 31636TIP3 H256418 7.509 0.377 9.321 -0.1070 -0.3370 0.2001 31637TIP3 OH256419 9.746 4.512 7.764 0.0520 -0.0607 0.7665 31637TIP3 H156420 9.755 4.566 7.685 -0.4922 0.8436 1.3130 31637TIP3 H256421 9.739 4.422 7.731 1.0370 0.1756 -0.1546 31638TIP3 OH256422 0.514 2.130 8.919 -0.2481 -0.6660 -0.2836 31638TIP3 H156423 0.486 2.220 8.903 -1.0549 -0.8293 0.1505 31638TIP3 H256424 0.476 2.108 9.004 0.6858 -1.1231 0.0257 31639TIP3 OH256425 7.577 3.008 9.271 -0.4555 -0.1867 -0.2436 31639TIP3 H156426 7.527 3.005 9.353 -0.5590 3.1001 -0.0488 31639TIP3 H256427 7.530 2.948 9.213 -2.7728 0.3538 0.9264 31640TIP3 OH256428 11.593 3.533 1.723 -0.2010 0.5490 -0.2407 31640TIP3 H156429 11.545 3.452 1.744 0.0251 0.6140 0.5903 31640TIP3 H256430 11.554 3.599 1.780 -0.7256 1.1590 -1.2775 31641TIP3 OH256431 1.435 4.065 7.829 0.7823 0.1159 -0.2710 31641TIP3 H156432 1.501 4.015 7.781 1.7954 2.1447 -1.1092 31641TIP3 H256433 1.481 4.142 7.861 -1.1397 1.5793 -0.8196 31642TIP3 OH256434 5.894 11.648 0.333 -0.0531 0.2312 0.2172 31642TIP3 H156435 5.882 11.742 0.320 1.8030 0.4665 -0.1459 31642TIP3 H256436 5.858 11.631 0.419 -1.7707 0.9626 -0.2998 31643TIP3 OH256437 1.705 5.685 8.447 0.3224 0.4115 0.2946 31643TIP3 H156438 1.614 5.693 8.478 -0.0304 -0.7349 -0.3788 31643TIP3 H256439 1.748 5.631 8.513 -0.2353 -1.4028 -0.7788 31644TIP3 OH256440 9.187 5.588 2.897 -0.0065 -0.7789 -0.1547 31644TIP3 H156441 9.169 5.504 2.855 1.4166 -1.1227 -0.1242 31644TIP3 H256442 9.217 5.565 2.985 2.2656 -0.4009 -0.7599 31645TIP3 OH256443 10.622 8.664 7.286 0.0057 -0.3665 -0.3809 31645TIP3 H156444 10.574 8.719 7.223 -0.0366 -0.5723 -0.5287 31645TIP3 H256445 10.602 8.703 7.371 -0.9601 -0.8336 -0.3783 31646TIP3 OH256446 7.529 1.953 10.329 -0.7304 -0.3443 -0.6831 31646TIP3 H156447 7.510 1.870 10.373 -1.8961 -0.6037 -1.6299 31646TIP3 H256448 7.506 2.020 10.394 1.0279 -0.7255 0.4028 31647TIP3 OH256449 11.801 4.704 9.206 -0.6413 0.4089 0.2126 31647TIP3 H156450 11.892 4.673 9.201 -0.6623 0.4675 -0.6108 31647TIP3 H256451 11.802 4.787 9.159 -1.3721 -0.1799 -0.8871 31648TIP3 OH256452 0.712 3.334 1.203 0.1072 -0.3796 0.5793 31648TIP3 H156453 0.806 3.335 1.218 0.2819 2.1143 -0.2321 31648TIP3 H256454 0.683 3.250 1.239 2.3475 -0.4526 2.4523 31649TIP3 OH256455 3.995 5.537 10.750 -0.0409 0.1177 0.5655 31649TIP3 H156456 4.050 5.614 10.765 1.5183 -1.3545 3.1359 31649TIP3 H256457 4.057 5.466 10.733 -1.2978 -1.0816 0.7961 31650TIP3 OH256458 3.093 4.106 2.993 0.1045 0.7417 0.0590 31650TIP3 H156459 3.173 4.054 3.000 0.1948 0.9705 0.8471 31650TIP3 H256460 3.115 4.191 3.031 -0.0859 1.3309 -1.0890 31651TIP3 OH256461 3.421 4.646 0.571 -0.6204 0.0434 0.1081 31651TIP3 H156462 3.366 4.580 0.612 0.3646 0.0368 1.4624 31651TIP3 H256463 3.472 4.684 0.643 1.2448 -0.0414 -1.1009 31652TIP3 OH256464 5.956 10.445 2.710 -0.3001 -0.0593 -0.5226 31652TIP3 H156465 5.990 10.383 2.646 1.0499 -2.1367 1.9734 31652TIP3 H256466 5.872 10.408 2.737 -0.8469 0.7814 -1.0482 31653TIP3 OH256467 7.402 1.427 0.311 0.0126 0.3989 0.6172 31653TIP3 H156468 7.471 1.407 0.375 -0.7591 -1.3842 0.9559 31653TIP3 H256469 7.334 1.470 0.363 0.3500 1.0401 0.5301 31654TIP3 OH256470 1.040 10.476 1.390 -0.2547 0.0803 -0.0886 31654TIP3 H156471 1.037 10.410 1.321 -0.1714 0.1679 -0.1761 31654TIP3 H256472 0.952 10.478 1.426 -0.7042 1.0806 -1.1704 31655TIP3 OH256473 11.607 5.928 6.928 0.2196 -0.5729 -0.3310 31655TIP3 H156474 11.676 5.987 6.898 -0.5796 0.1799 -0.7046 31655TIP3 H256475 11.638 5.841 6.901 1.3018 -0.3243 0.0384 31656TIP3 OH256476 5.982 3.968 10.819 -0.0786 0.2091 -0.1063 31656TIP3 H156477 6.002 3.998 10.730 0.4630 1.1329 0.3153 31656TIP3 H256478 6.049 4.009 10.874 -1.5141 1.1737 0.9852 31657TIP3 OH256479 0.811 4.423 2.178 0.4903 0.1000 0.3719 31657TIP3 H156480 0.833 4.461 2.093 0.7557 1.7623 1.1293 31657TIP3 H256481 0.848 4.335 2.176 1.8510 0.6648 -0.6596 31658TIP3 OH256482 0.111 11.910 10.588 0.5609 0.0344 -0.4352 31658TIP3 H156483 0.123 11.816 10.580 -2.8182 -0.3888 -1.8267 31658TIP3 H256484 0.109 11.926 10.682 1.4524 -1.2084 -0.1815 31659TIP3 OH256485 4.659 11.366 7.935 -0.6177 0.2019 0.0360 31659TIP3 H156486 4.658 11.365 8.031 -0.6884 0.9574 0.0489 31659TIP3 H256487 4.722 11.434 7.912 -0.9646 0.3660 -0.4501 31660TIP3 OH256488 5.402 3.888 2.776 -0.0533 0.6958 -0.4909 31660TIP3 H156489 5.444 3.858 2.856 0.4642 2.2050 -0.1637 31660TIP3 H256490 5.308 3.881 2.794 0.0508 0.1597 -0.1172 31661TIP3 OH256491 2.253 11.267 9.443 -0.8145 0.1186 0.4282 31661TIP3 H156492 2.276 11.180 9.411 0.4249 -0.2147 2.0844 31661TIP3 H256493 2.191 11.301 9.378 0.4183 -1.0683 -1.4620 31662TIP3 OH256494 11.112 3.560 8.367 -0.5768 0.1027 0.4402 31662TIP3 H156495 11.202 3.572 8.338 -0.7988 1.3419 0.1782 31662TIP3 H256496 11.119 3.532 8.458 0.0761 -0.4637 0.2234 31663TIP3 OH256497 7.893 2.942 10.220 0.7614 -0.4836 0.1013 31663TIP3 H156498 7.843 3.020 10.197 1.4693 -0.3042 -0.8905 31663TIP3 H256499 7.827 2.874 10.234 0.1285 0.3094 1.1343 31664TIP3 OH256500 12.116 2.270 8.547 -0.2413 0.2792 0.3166 31664TIP3 H156501 12.076 2.356 8.556 1.2789 0.9459 1.2052 31664TIP3 H256502 12.043 2.209 8.546 -1.3268 1.5362 0.2681 31665TIP3 OH256503 11.250 2.619 1.583 0.2385 0.7221 0.7287 31665TIP3 H156504 11.170 2.659 1.547 -0.7223 -0.8267 1.0319 31665TIP3 H256505 11.319 2.682 1.564 -1.2611 2.7507 1.6502 31666TIP3 OH256506 8.845 3.622 2.263 0.4197 0.6536 0.1442 31666TIP3 H156507 8.883 3.571 2.192 -1.0122 -0.6558 0.2587 31666TIP3 H256508 8.908 3.692 2.279 3.1877 -1.8481 0.9369 31667TIP3 OH256509 11.878 5.239 8.611 1.1574 0.1311 -0.3008 31667TIP3 H156510 11.955 5.211 8.659 1.8090 1.3709 -0.5883 31667TIP3 H256511 11.804 5.208 8.663 1.8347 -1.4159 -0.2246 31668TIP3 OH256512 0.208 11.582 7.260 -0.1667 -0.6958 -0.1910 31668TIP3 H156513 0.240 11.494 7.241 0.3189 -0.4771 -0.4253 31668TIP3 H256514 0.120 11.584 7.225 -0.2971 -1.1896 0.0983 31669TIP3 OH256515 10.865 10.109 10.498 0.0659 0.6143 -0.1436 31669TIP3 H156516 10.937 10.052 10.527 -1.8452 -0.9710 1.8440 31669TIP3 H256517 10.830 10.066 10.421 1.5703 1.7593 -1.5441 31670TIP3 OH256518 1.334 9.983 2.960 -0.1073 0.3950 0.1048 31670TIP3 H156519 1.366 10.012 3.045 0.0423 1.8457 -0.4172 31670TIP3 H256520 1.414 9.964 2.910 -0.1983 -1.2382 0.5012 31671TIP3 OH256521 5.897 2.338 2.308 0.3222 0.2438 0.3335 31671TIP3 H156522 5.874 2.385 2.388 -0.5226 -1.1679 0.9684 31671TIP3 H256523 5.841 2.376 2.240 1.2717 1.6657 0.3195 31672TIP3 OH256524 2.705 5.142 2.025 -0.5327 0.2867 0.4058 31672TIP3 H156525 2.754 5.066 1.993 -0.1920 0.7968 -0.3001 31672TIP3 H256526 2.769 5.193 2.075 -0.3928 0.8320 -0.3160 31673TIP3 OH256527 10.494 9.767 0.769 -0.0549 1.1550 0.5451 31673TIP3 H156528 10.542 9.757 0.687 -0.3805 -1.0419 0.5576 31673TIP3 H256529 10.420 9.824 0.747 -0.1115 0.6355 -0.7009 31674TIP3 OH256530 1.856 7.861 1.582 0.3691 -0.3357 -0.2417 31674TIP3 H156531 1.861 7.947 1.624 -2.7685 0.1687 -0.6998 31674TIP3 H256532 1.846 7.881 1.489 -1.3664 -1.1260 -0.2476 31675TIP3 OH256533 7.364 4.441 3.462 -0.3432 -0.4016 0.2748 31675TIP3 H156534 7.363 4.355 3.505 1.9212 -0.8583 -0.4156 31675TIP3 H256535 7.355 4.421 3.369 -2.3318 0.3591 0.2593 31676TIP3 OH256536 8.049 1.901 10.505 -0.1588 -0.3503 0.2480 31676TIP3 H156537 7.955 1.884 10.511 -0.4728 0.8326 -0.8177 31676TIP3 H256538 8.062 1.934 10.416 1.1627 0.1665 0.6025 31677TIP3 OH256539 3.336 11.511 3.776 0.3781 0.2418 -0.7873 31677TIP3 H156540 3.308 11.589 3.823 -0.1140 -0.6131 0.3942 31677TIP3 H256541 3.413 11.538 3.726 0.0030 1.5543 -0.6790 31678TIP3 OH256542 9.239 2.030 7.877 0.0547 -0.0909 -0.0488 31678TIP3 H156543 9.248 1.935 7.888 1.1922 0.0557 0.4543 31678TIP3 H256544 9.316 2.066 7.921 0.1389 1.0189 -1.0622 31679TIP3 OH256545 6.429 8.856 0.536 -0.4650 -0.0885 -0.0097 31679TIP3 H156546 6.375 8.834 0.613 1.1000 -0.8097 0.9324 31679TIP3 H256547 6.469 8.773 0.510 2.4578 0.8274 1.1613 31680TIP3 OH256548 4.993 4.472 1.236 0.5866 -0.5469 0.3820 31680TIP3 H156549 4.939 4.524 1.297 -0.2158 1.3138 -1.7576 31680TIP3 H256550 5.080 4.511 1.242 -0.3348 2.3813 -2.3379 31681TIP3 OH256551 0.818 3.900 0.436 0.1382 -0.9615 0.3910 31681TIP3 H156552 0.803 3.983 0.391 -0.2825 -0.5834 1.2081 31681TIP3 H256553 0.877 3.852 0.378 -0.5413 -0.5735 -0.6626 31682TIP3 OH256554 4.310 12.129 9.671 0.0627 0.0483 0.6774 31682TIP3 H156555 4.218 12.102 9.675 0.4726 -1.5119 0.1676 31682TIP3 H256556 4.307 0.055 9.689 -1.5543 -0.0984 1.4447 31683TIP3 OH256557 1.438 3.846 7.993 -0.5505 0.5068 -0.2663 31683TIP3 H156558 1.428 3.915 7.927 -0.3507 1.7398 0.9447 31683TIP3 H256559 1.493 3.885 8.060 -0.1726 -0.9593 0.3242 31684TIP3 OH256560 6.952 11.281 0.743 0.3036 -0.1524 0.1940 31684TIP3 H156561 6.957 11.346 0.813 -1.7903 -0.5666 0.8109 31684TIP3 H256562 6.938 11.333 0.664 -1.0351 0.2101 0.6355 31685TIP3 OH256563 10.388 8.682 9.998 -0.4497 -0.1340 0.4043 31685TIP3 H156564 10.443 8.620 10.045 -1.0803 -0.2028 1.0821 31685TIP3 H256565 10.401 8.661 9.906 2.6467 1.5545 0.3397 31686TIP3 OH256566 7.012 5.123 0.803 0.2334 -0.2589 0.3450 31686TIP3 H156567 6.999 5.044 0.856 -1.3483 -0.0304 0.3222 31686TIP3 H256568 6.985 5.099 0.715 -0.5509 0.3921 0.4002 31687TIP3 OH256569 5.856 0.409 8.540 -0.8183 0.2449 0.0786 31687TIP3 H156570 5.811 0.441 8.618 1.5641 -0.2681 1.7770 31687TIP3 H256571 5.904 0.485 8.507 0.0881 -0.0979 0.5741 31688TIP3 OH256572 3.066 5.236 9.345 -0.4466 -0.4188 -0.0022 31688TIP3 H156573 3.092 5.308 9.403 0.1498 -0.5497 -0.0955 31688TIP3 H256574 2.971 5.233 9.351 -0.5725 0.9599 -0.6604 31689TIP3 OH256575 6.287 7.280 9.780 -0.0084 0.2489 -0.3301 31689TIP3 H156576 6.237 7.210 9.822 -1.6002 1.6327 0.1999 31689TIP3 H256577 6.325 7.239 9.702 -1.2105 -1.1170 -0.2420 31690TIP3 OH256578 3.499 0.673 9.644 -0.2021 -0.1846 0.4140 31690TIP3 H156579 3.433 0.708 9.584 -0.6738 0.3152 1.2021 31690TIP3 H256580 3.471 0.583 9.661 1.2445 -1.1611 -1.9553 31691TIP3 OH256581 2.952 11.055 9.256 -0.0837 -0.3168 -0.1842 31691TIP3 H156582 2.885 11.120 9.234 -0.5936 -1.1097 -1.0853 31691TIP3 H256583 2.957 11.057 9.351 -2.3410 -1.1219 0.0087 31692TIP3 OH256584 5.165 10.863 10.532 -0.2035 0.5513 -0.8389 31692TIP3 H156585 5.123 10.785 10.567 1.0007 0.0822 -0.3706 31692TIP3 H256586 5.100 10.933 10.542 -1.0259 -0.2349 -0.5939 31693TIP3 OH256587 0.677 7.286 1.173 0.2697 -0.0359 0.0329 31693TIP3 H156588 0.592 7.244 1.160 1.1332 -1.7222 -0.5575 31693TIP3 H256589 0.693 7.333 1.092 0.0890 -0.0719 -0.0249 31694TIP3 OH256590 4.800 7.274 11.012 0.1998 0.1981 0.3065 31694TIP3 H156591 4.827 7.365 11.001 -0.5446 0.4498 0.4857 31694TIP3 H256592 4.785 7.265 0.038 -1.1122 0.3053 0.1254 31695TIP3 OH256593 0.453 11.354 1.005 -0.9945 -0.7488 -0.4453 31695TIP3 H156594 0.391 11.301 1.055 -0.2943 -0.6675 0.5331 31695TIP3 H256595 0.528 11.297 0.991 -0.4869 -0.2285 0.0931 31696TIP3 OH256596 7.080 4.012 0.810 0.7599 -0.4403 -0.5853 31696TIP3 H156597 7.043 4.019 0.722 -0.5284 0.1856 -0.0123 31696TIP3 H256598 7.043 4.086 0.857 -0.9154 -2.4044 1.3329 31697TIP3 OH256599 0.787 6.601 7.860 0.4801 0.3503 0.1544 31697TIP3 H156600 0.869 6.643 7.887 0.6214 -0.0710 0.3761 31697TIP3 H256601 0.757 6.654 7.785 -0.0377 1.6769 1.2440 31698TIP3 OH256602 9.271 8.635 9.635 -0.2735 -1.0853 -0.5594 31698TIP3 H156603 9.271 8.716 9.685 0.8482 -0.7412 -1.0829 31698TIP3 H256604 9.363 8.620 9.612 -0.7823 -0.8726 -3.0695 31699TIP3 OH256605 11.459 9.935 7.989 0.3599 -0.2066 0.1618 31699TIP3 H156606 11.395 10.004 8.005 1.7947 1.0847 0.5190 31699TIP3 H256607 11.448 9.913 7.897 -0.3896 0.1980 0.1449 31700TIP3 OH256608 9.938 12.047 2.531 0.0987 0.0721 0.0269 31700TIP3 H156609 9.884 12.048 2.610 -1.0569 -0.7762 -0.7110 31700TIP3 H256610 9.881 12.083 2.462 1.3814 1.6336 -0.2762 31701TIP3 OH256611 8.115 9.462 8.384 -0.8903 -0.4898 -0.4747 31701TIP3 H156612 8.066 9.533 8.425 0.0188 0.5999 -1.2006 31701TIP3 H256613 8.190 9.449 8.442 -1.2198 -1.0926 -0.1750 31702TIP3 OH256614 7.326 3.643 3.042 -0.1267 -0.2444 -0.4878 31702TIP3 H156615 7.246 3.640 3.095 0.2490 0.8086 0.1658 31702TIP3 H256616 7.331 3.733 3.011 -0.1667 -0.7709 -2.0813 31703TIP3 OH256617 6.895 0.499 10.150 0.0462 0.5092 -0.5032 31703TIP3 H156618 6.890 0.412 10.112 -0.5794 1.1582 -2.0053 31703TIP3 H256619 6.874 0.558 10.077 -2.6423 1.7721 1.1316 31704TIP3 OH256620 0.801 5.217 3.133 -0.2072 0.3340 -0.0205 31704TIP3 H156621 0.815 5.145 3.195 2.9173 0.7647 -0.0392 31704TIP3 H256622 0.879 5.216 3.078 -1.1155 2.3816 -1.4641 31705TIP3 OH256623 2.743 3.672 0.747 -0.5446 0.1791 0.4151 31705TIP3 H156624 2.689 3.633 0.817 0.3947 -1.5269 0.2335 31705TIP3 H256625 2.833 3.652 0.772 -0.1717 -0.1058 -1.0968 31706TIP3 OH256626 11.649 1.077 9.721 0.0398 0.4533 -0.4095 31706TIP3 H156627 11.702 1.150 9.690 0.1675 0.2099 -0.7710 31706TIP3 H256628 11.705 1.030 9.783 -0.2330 0.9698 0.2400 31707TIP3 OH256629 1.128 3.766 10.968 0.5747 -0.0311 -0.7135 31707TIP3 H156630 1.151 3.830 11.035 1.1253 1.0774 -1.9159 31707TIP3 H256631 1.199 3.772 10.903 1.2602 -2.6850 -0.3418 31708TIP3 OH256632 9.395 0.848 0.518 -0.0098 -0.1443 -0.2823 31708TIP3 H156633 9.343 0.768 0.512 -3.2340 1.5566 1.5138 31708TIP3 H256634 9.388 0.873 0.610 -1.3273 3.3911 -1.1769 31709TIP3 OH256635 3.954 9.618 2.058 0.5291 -0.8039 0.0642 31709TIP3 H156636 3.964 9.708 2.089 -1.0390 -0.1225 -1.2822 31709TIP3 H256637 3.883 9.582 2.111 -0.1146 -0.6145 -0.6522 31710TIP3 OH256638 2.515 0.343 10.696 -0.8352 -0.1737 -0.4471 31710TIP3 H156639 2.596 0.385 10.726 -0.7385 -0.4458 -0.3230 31710TIP3 H256640 2.485 0.398 10.624 -1.7572 1.1995 0.9365 31711TIP3 OH256641 2.195 6.383 1.892 -0.0308 -0.4674 -0.3295 31711TIP3 H156642 2.224 6.304 1.848 -0.8336 -1.4207 0.8061 31711TIP3 H256643 2.131 6.422 1.832 -1.2027 -1.8134 -0.0219 31712TIP3 OH256644 3.231 10.581 7.850 -0.9569 0.1663 -0.1827 31712TIP3 H156645 3.279 10.618 7.777 -0.1440 0.0745 0.2924 31712TIP3 H256646 3.245 10.643 7.922 -3.0279 1.0867 -0.4877 31713TIP3 OH256647 5.074 9.190 1.752 -0.0050 0.1736 -0.6150 31713TIP3 H156648 5.144 9.154 1.806 0.1582 0.5513 -0.5688 31713TIP3 H256649 5.090 9.285 1.752 -2.7418 0.8548 2.7091 31714TIP3 OH256650 0.142 5.594 8.974 0.2542 0.5681 0.1910 31714TIP3 H156651 0.071 5.545 8.933 -0.8579 1.6135 0.7695 31714TIP3 H256652 0.173 5.537 9.044 -0.8395 0.5454 0.6887 31715TIP3 OH256653 1.017 5.745 2.768 0.3687 0.0133 0.1154 31715TIP3 H156654 0.956 5.720 2.837 -2.2910 2.4160 -1.1901 31715TIP3 H256655 0.963 5.788 2.702 3.1401 0.0171 -2.3703 31716TIP3 OH256656 1.811 8.692 10.141 0.1015 -0.1087 -0.9529 31716TIP3 H156657 1.882 8.746 10.178 -0.8859 -0.3673 1.5370 31716TIP3 H256658 1.849 8.605 10.133 -0.2186 -0.5703 1.6753 31717TIP3 OH256659 9.079 8.957 2.134 0.5966 0.2310 0.0753 31717TIP3 H156660 9.028 8.898 2.189 0.5341 -0.7199 -0.9616 31717TIP3 H256661 9.164 8.913 2.125 0.1562 -0.3301 -1.6776 31718TIP3 OH256662 1.768 2.452 2.009 -0.3003 -0.5228 -0.1795 31718TIP3 H156663 1.702 2.448 1.940 -1.5336 -0.5626 0.9652 31718TIP3 H256664 1.718 2.459 2.090 1.1152 -0.2384 0.7073 31719TIP3 OH256665 11.650 5.622 7.745 0.2378 -0.6161 -0.1361 31719TIP3 H156666 11.718 5.685 7.770 1.1041 -1.3335 -0.6214 31719TIP3 H256667 11.600 5.607 7.825 0.9151 -0.3942 0.3351 31720TIP3 OH256668 11.243 3.028 10.653 0.0090 -0.4701 0.0458 31720TIP3 H156669 11.245 3.051 10.746 -1.9303 -1.0454 0.2843 31720TIP3 H256670 11.181 2.955 10.648 0.5890 -0.8961 -1.6158 31721TIP3 OH256671 2.344 7.282 2.669 0.0982 0.5738 -0.4349 31721TIP3 H156672 2.415 7.218 2.679 -0.1701 0.1526 -1.2074 31721TIP3 H256673 2.329 7.314 2.758 -0.6946 -1.4480 0.2015 31722TIP3 OH256674 6.818 7.327 1.779 -0.1549 0.0061 0.0651 31722TIP3 H156675 6.882 7.314 1.849 -0.5151 -2.2421 0.0513 31722TIP3 H256676 6.745 7.270 1.803 -0.8143 0.1429 -1.5113 31723TIP3 OH256677 9.923 4.920 9.286 -0.3850 -0.4530 0.0021 31723TIP3 H156678 9.992 4.902 9.222 1.4283 0.3439 1.6189 31723TIP3 H256679 9.937 4.855 9.355 -0.5704 0.3798 0.8438 31724TIP3 OH256680 0.833 2.945 8.597 0.0242 0.3170 0.7984 31724TIP3 H156681 0.886 2.867 8.611 -0.0527 0.4056 1.6238 31724TIP3 H256682 0.856 3.003 8.669 0.1152 1.0865 0.1683 31725TIP3 OH256683 5.860 2.433 9.099 0.0408 0.3694 0.4132 31725TIP3 H156684 5.948 2.395 9.093 -0.4755 -0.8814 0.2627 31725TIP3 H256685 5.802 2.358 9.086 -1.0885 1.5749 -2.5290 31726TIP3 OH256686 0.237 4.902 7.706 -0.3738 -0.4297 0.7578 31726TIP3 H156687 0.235 4.808 7.724 -1.3924 -0.4729 0.4569 31726TIP3 H256688 0.150 4.934 7.731 -0.7745 0.0541 -1.0971 31727TIP3 OH256689 2.730 10.830 9.436 0.3765 0.0118 -0.2665 31727TIP3 H156690 2.686 10.745 9.438 -0.2223 0.2306 -2.1111 31727TIP3 H256691 2.660 10.893 9.457 0.8705 0.0830 1.3414 31728TIP3 OH256692 3.608 8.376 3.255 0.1073 -0.5268 -0.1023 31728TIP3 H156693 3.642 8.408 3.172 1.2974 -0.8170 0.2620 31728TIP3 H256694 3.619 8.449 3.316 0.0767 -0.6253 0.0232 31729TIP3 OH256695 6.049 1.423 3.300 0.2279 -0.2153 0.0620 31729TIP3 H156696 6.076 1.334 3.280 0.2641 0.0079 -0.8970 31729TIP3 H256697 5.954 1.420 3.302 0.0538 0.3331 -3.0828 31730TIP3 OH256698 5.214 3.536 0.348 0.4219 -0.3019 0.7566 31730TIP3 H156699 5.195 3.472 0.280 -2.9086 0.8355 0.4073 31730TIP3 H256700 5.216 3.486 0.429 0.6804 -1.1877 0.2152 31731TIP3 OH256701 11.557 6.387 6.639 0.0237 0.0348 -0.4538 31731TIP3 H156702 11.517 6.367 6.554 -1.9065 -1.6643 0.7514 31731TIP3 H256703 11.510 6.465 6.669 -2.3975 -1.7837 0.8217 31732TIP3 OH256704 6.406 2.869 1.959 0.2876 -0.1345 0.0835 31732TIP3 H156705 6.315 2.892 1.940 0.9161 1.1603 -1.5922 31732TIP3 H256706 6.402 2.781 1.996 -1.3341 -1.9925 -3.9994 31733TIP3 OH256707 1.808 2.861 2.750 -0.4623 0.6232 0.4340 31733TIP3 H156708 1.758 2.821 2.821 -0.4568 -0.1563 0.0185 31733TIP3 H256709 1.885 2.900 2.793 0.3686 -1.2142 0.7120 31734TIP3 OH256710 0.492 6.341 0.276 0.1536 0.3838 0.8651 31734TIP3 H156711 0.576 6.349 0.230 0.4629 2.1383 1.6414 31734TIP3 H256712 0.512 6.363 0.367 -1.1020 0.6220 1.1089 31735TIP3 OH256713 9.947 7.514 8.907 0.1072 -0.8427 0.0901 31735TIP3 H156714 9.860 7.474 8.913 -0.2122 -0.1395 0.3159 31735TIP3 H256715 9.980 7.487 8.822 -0.4293 -0.9260 -0.0970 31736TIP3 OH256716 2.293 2.505 2.849 -0.2449 0.1761 0.0451 31736TIP3 H156717 2.375 2.477 2.892 -0.7223 1.2248 1.7533 31736TIP3 H256718 2.321 2.542 2.766 1.2593 2.0214 1.2913 31737TIP3 OH256719 10.359 2.212 2.761 -0.2905 0.3586 0.2317 31737TIP3 H156720 10.430 2.233 2.701 -0.7016 0.2768 -0.2957 31737TIP3 H256721 10.375 2.121 2.785 0.6258 0.7871 1.3085 31738TIP3 OH256722 0.483 11.523 1.779 -0.7983 -0.1128 0.3211 31738TIP3 H156723 0.490 11.556 1.690 -2.2976 3.4741 1.3444 31738TIP3 H256724 0.390 11.533 1.802 0.0213 2.3113 3.2682 31739TIP3 OH256725 2.544 1.138 8.154 0.8013 0.1894 -0.3158 31739TIP3 H156726 2.451 1.138 8.176 0.5727 -0.8998 -1.1701 31739TIP3 H256727 2.552 1.074 8.082 2.7545 -2.6413 2.1549 31740TIP3 OH256728 1.807 11.442 2.713 0.0869 -0.3841 0.4898 31740TIP3 H156729 1.877 11.405 2.660 0.2329 0.3033 0.1864 31740TIP3 H256730 1.843 11.443 2.802 0.6786 0.4324 0.2617 31741TIP3 OH256731 5.161 7.206 10.946 -0.3225 1.1674 0.0973 31741TIP3 H156732 5.152 7.266 10.872 0.1616 1.8095 0.5529 31741TIP3 H256733 5.247 7.226 10.983 -0.7037 1.0980 1.0425 31742TIP3 OH256734 3.858 2.604 3.358 0.2780 0.0901 -0.0611 31742TIP3 H156735 3.835 2.585 3.268 0.4918 -0.3560 -0.0258 31742TIP3 H256736 3.866 2.700 3.362 0.6366 0.0832 -0.6020 31743TIP3 OH256737 2.895 11.316 1.274 0.2114 -0.8681 0.5672 31743TIP3 H156738 2.811 11.327 1.230 -0.2042 -1.8440 1.0763 31743TIP3 H256739 2.910 11.398 1.319 -0.3365 -0.5878 0.2458 31744TIP3 OH256740 10.869 7.259 9.677 -0.6255 0.5953 -0.4011 31744TIP3 H156741 10.780 7.289 9.662 -2.1720 -1.6211 2.9025 31744TIP3 H256742 10.863 7.163 9.674 2.1409 0.3668 -2.0713 31745TIP3 OH256743 5.894 4.035 10.526 -0.4897 -0.1834 0.2355 31745TIP3 H156744 5.880 4.045 10.432 1.9000 -0.0124 -0.1589 31745TIP3 H256745 5.903 3.941 10.540 -1.3239 -0.2478 0.3969 31746TIP3 OH256746 1.744 8.995 2.153 0.5148 -0.1954 0.2673 31746TIP3 H156747 1.654 9.012 2.127 0.5452 -0.9120 -0.3651 31746TIP3 H256748 1.765 8.911 2.111 0.1312 -2.1589 3.6672 31747TIP3 OH256749 7.859 9.944 7.091 -0.0423 -0.3904 0.1894 31747TIP3 H156750 7.809 9.968 7.169 0.7418 -0.6696 0.7931 31747TIP3 H256751 7.933 10.004 7.091 -0.3167 -0.0299 -0.6530 31748TIP3 OH256752 1.501 9.048 2.062 0.5134 0.1912 -0.1054 31748TIP3 H156753 1.413 9.066 2.095 0.8350 0.7184 0.4893 31748TIP3 H256754 1.487 8.984 1.992 -0.5039 1.4034 -1.0716 31749TIP3 OH256755 2.177 7.236 3.074 0.4790 -0.6332 0.1708 31749TIP3 H156756 2.251 7.284 3.035 1.1010 -2.5751 -1.1994 31749TIP3 H256757 2.213 7.197 3.153 0.7804 -1.0823 -0.1795 31750TIP3 OH256758 0.470 1.269 1.404 -0.0391 0.3447 -0.0501 31750TIP3 H156759 0.482 1.320 1.484 -0.7057 0.0631 0.2350 31750TIP3 H256760 0.539 1.300 1.345 0.2662 0.7673 0.5239 31751TIP3 OH256761 5.019 8.008 2.091 0.1635 -0.2153 0.7382 31751TIP3 H156762 5.081 8.078 2.069 0.1504 -0.4519 -0.0904 31751TIP3 H256763 4.972 8.041 2.167 -0.5479 1.1154 -0.2409 31752TIP3 OH256764 2.467 2.117 9.079 -0.3094 -0.0856 0.8361 31752TIP3 H156765 2.491 2.025 9.095 0.0019 -0.1837 -0.1112 31752TIP3 H256766 2.477 2.127 8.984 0.4101 1.1408 1.0306 31753TIP3 OH256767 1.616 3.669 2.913 0.0680 0.2738 0.1333 31753TIP3 H156768 1.531 3.678 2.956 0.8490 -2.5288 2.5864 31753TIP3 H256769 1.665 3.746 2.941 -0.0987 -0.5118 2.9006 31754TIP3 OH256770 6.048 11.965 4.182 -0.5120 -0.0678 -0.4204 31754TIP3 H156771 6.142 11.976 4.197 -0.5114 -0.5803 0.0247 31754TIP3 H256772 6.030 11.876 4.214 -1.2908 0.3177 0.2408 31755TIP3 OH256773 8.937 12.119 9.970 -0.0857 -0.6423 -0.1670 31755TIP3 H156774 8.929 0.000 9.888 -0.4712 1.2495 0.9520 31755TIP3 H256775 9.029 12.092 9.973 0.0065 -0.4558 -1.0583 31756TIP3 OH256776 11.529 7.969 2.455 0.1532 -0.0116 0.2556 31756TIP3 H156777 11.550 7.879 2.477 0.3322 0.3978 1.9585 31756TIP3 H256778 11.606 8.002 2.409 -0.4534 -1.0828 -1.6058 31757TIP3 OH256779 1.270 9.252 10.433 -0.0865 0.0392 -0.3375 31757TIP3 H156780 1.223 9.186 10.382 -0.2904 -0.5940 0.6392 31757TIP3 H256781 1.201 9.297 10.484 -0.0281 1.4299 -1.4247 31758TIP3 OH256782 3.920 12.072 7.024 -0.1749 0.0897 -0.0689 31758TIP3 H156783 4.012 12.095 7.037 0.0617 1.1144 -2.9502 31758TIP3 H256784 3.874 12.155 7.016 -1.1281 -0.4209 -0.1664 31759TIP3 OH256785 7.109 6.335 1.346 0.1451 0.1507 -0.2556 31759TIP3 H156786 7.142 6.279 1.276 0.5421 0.0556 0.0058 31759TIP3 H256787 7.014 6.321 1.345 0.2868 -0.9131 0.1352 31760TIP3 OH256788 7.596 8.506 10.379 -0.0368 -0.5467 -0.1529 31760TIP3 H156789 7.689 8.492 10.397 0.0167 -0.6466 -0.4858 31760TIP3 H256790 7.590 8.598 10.353 -0.0439 -0.5183 -0.0516 31761TIP3 OH256791 3.725 3.413 10.366 -0.0817 0.0154 -0.0351 31761TIP3 H156792 3.633 3.438 10.374 0.4208 2.3295 -0.8521 31761TIP3 H256793 3.726 3.351 10.293 -0.8862 0.6622 -0.6190 31762TIP3 OH256794 2.285 3.818 0.019 -0.2784 -0.1604 0.2812 31762TIP3 H156795 2.327 3.732 0.019 -0.4598 -0.2792 -1.4026 31762TIP3 H256796 2.352 3.878 0.051 0.9164 -0.4872 -1.4664 31763TIP3 OH256797 4.056 4.652 2.899 0.5138 0.1588 0.2812 31763TIP3 H156798 4.002 4.655 2.820 -0.7670 0.0689 1.1222 31763TIP3 H256799 4.079 4.743 2.916 0.4071 0.2236 0.0742 31764TIP3 OH256800 5.468 3.925 2.080 -0.3520 0.2235 0.0123 31764TIP3 H156801 5.458 3.841 2.034 0.3676 1.1791 -1.9561 31764TIP3 H256802 5.401 3.981 2.041 -0.1681 0.8636 0.6138 31765TIP3 OH256803 8.771 0.777 8.335 -0.2236 0.5531 -0.1782 31765TIP3 H156804 8.840 0.798 8.271 1.0778 -3.1940 -0.2179 31765TIP3 H256805 8.799 0.823 8.415 0.3039 2.0277 -1.1570 31766TIP3 OH256806 7.769 2.697 1.690 0.2911 0.6565 -0.1257 31766TIP3 H156807 7.858 2.663 1.682 0.2336 -0.2513 2.3056 31766TIP3 H256808 7.751 2.698 1.784 -2.0560 1.4139 -0.4937 31767TIP3 OH256809 7.395 10.572 3.930 0.4966 -0.2480 -0.1795 31767TIP3 H156810 7.469 10.529 3.975 0.6972 -1.1252 -1.3032 31767TIP3 H256811 7.427 10.660 3.911 0.5784 -0.0166 0.9562 31768TIP3 OH256812 7.010 10.985 9.756 -0.4040 0.6243 0.2511 31768TIP3 H156813 6.924 10.952 9.784 -0.9841 0.6559 -1.3667 31768TIP3 H256814 7.001 10.997 9.662 1.0675 1.6366 0.2094 31769TIP3 OH256815 10.138 3.301 8.846 -0.4349 -0.3386 -0.5840 31769TIP3 H156816 10.109 3.211 8.860 0.5423 -0.5242 0.3393 31769TIP3 H256817 10.067 3.342 8.796 -0.4404 -1.8981 -1.9452 31770TIP3 OH256818 0.867 3.461 10.482 0.7711 -0.3886 -0.1580 31770TIP3 H156819 0.820 3.544 10.478 -0.5956 -0.8907 2.9009 31770TIP3 H256820 0.924 3.462 10.405 -0.5445 2.5249 -1.2226 31771TIP3 OH256821 6.826 4.236 0.026 -0.2570 -0.5961 0.7507 31771TIP3 H156822 6.873 4.174 11.038 -4.0511 -0.1986 -3.4679 31771TIP3 H256823 6.877 4.317 0.019 0.0203 -0.8876 -1.4184 31772TIP3 OH256824 10.107 6.130 0.966 -0.1993 -0.1021 0.4363 31772TIP3 H156825 10.086 6.221 0.943 0.5004 0.0827 0.4803 31772TIP3 H256826 10.202 6.131 0.980 -0.0436 -1.0314 -0.4347 31773TIP3 OH256827 5.380 9.240 9.897 0.6712 0.1199 -0.0576 31773TIP3 H156828 5.442 9.261 9.826 0.6935 0.1639 -0.0251 31773TIP3 H256829 5.297 9.224 9.852 1.1092 -1.7824 -0.2801 31774TIP3 OH256830 11.491 6.920 3.102 -0.4030 -0.3563 -0.0736 31774TIP3 H156831 11.538 6.877 3.174 -0.2613 -0.1453 -0.0410 31774TIP3 H256832 11.463 6.848 3.045 -0.1828 -0.4923 -0.0081 31775TIP3 OH256833 7.226 10.221 9.392 -0.2879 -0.4365 0.0513 31775TIP3 H156834 7.215 10.167 9.470 -0.8986 0.6015 0.6953 31775TIP3 H256835 7.151 10.281 9.393 1.5615 1.9969 0.6152 31776TIP3 OH256836 10.540 11.602 10.920 -0.0901 0.1433 -0.1703 31776TIP3 H156837 10.607 11.544 10.956 0.9635 0.4323 -1.5574 31776TIP3 H256838 10.563 11.611 10.828 -2.0937 0.2237 -0.7093 31777TIP3 OH256839 4.773 11.171 0.722 0.1177 -0.6574 -0.1716 31777TIP3 H156840 4.690 11.134 0.753 -0.1922 0.5992 0.5502 31777TIP3 H256841 4.830 11.171 0.799 0.9779 -1.9382 -0.7692 31778TIP3 OH256842 6.332 7.822 2.736 0.3212 0.2636 -0.6783 31778TIP3 H156843 6.279 7.744 2.748 0.1465 0.5480 0.5518 31778TIP3 H256844 6.402 7.814 2.801 1.3946 0.2447 -1.7893 31779TIP3 OH256845 4.596 9.294 10.077 0.3597 -0.6905 0.3433 31779TIP3 H156846 4.511 9.293 10.035 -0.1569 1.0318 1.2816 31779TIP3 H256847 4.658 9.275 10.007 -0.6462 -0.1448 -0.7100 31780TIP3 OH256848 9.086 0.825 10.477 -0.3474 0.6461 0.4749 31780TIP3 H156849 9.178 0.846 10.465 0.0079 -1.4189 -0.9097 31780TIP3 H256850 9.081 0.729 10.467 -2.6600 0.7150 0.2846 31781TIP3 OH256851 7.887 1.990 3.140 0.0182 0.1184 -0.2195 31781TIP3 H156852 7.943 1.945 3.077 0.7242 0.3815 0.1958 31781TIP3 H256853 7.883 2.081 3.108 1.2384 0.5036 0.6489 31782TIP3 OH256854 10.628 2.311 4.016 -0.0882 0.7456 0.0320 31782TIP3 H156855 10.683 2.249 4.063 -1.2671 -1.1021 -0.9044 31782TIP3 H256856 10.664 2.314 3.927 0.4948 2.1367 0.2832 31783TIP3 OH256857 5.767 1.615 10.246 0.5411 0.6760 0.0520 31783TIP3 H156858 5.800 1.690 10.296 3.6299 -1.0738 0.8613 31783TIP3 H256859 5.755 1.649 10.158 0.6746 2.4002 0.6539 31784TIP3 OH256860 5.823 11.870 0.113 -0.1070 0.5031 1.0096 31784TIP3 H156861 5.853 11.883 0.203 -0.2053 1.4246 0.9187 31784TIP3 H256862 5.903 11.860 0.062 -0.0233 0.7276 1.0946 31785TIP3 OH256863 6.962 3.023 1.089 0.7912 0.3553 -0.4139 31785TIP3 H156864 6.982 2.988 1.176 0.9963 1.1937 -0.1215 31785TIP3 H256865 7.030 2.987 1.033 1.0206 0.3115 -0.1107 31786TIP3 OH256866 8.918 7.516 10.600 -0.7543 0.7211 0.7216 31786TIP3 H156867 8.885 7.427 10.615 -0.5634 0.3889 -0.7215 31786TIP3 H256868 8.998 7.521 10.653 -0.2971 -0.2695 0.1468 31787TIP3 OH256869 11.943 7.114 10.095 -0.3017 -0.2463 -0.6242 31787TIP3 H156870 11.865 7.169 10.099 -0.5476 -0.5662 -1.0392 31787TIP3 H256871 11.954 7.083 10.185 -2.2403 -2.3937 -1.0470 31788TIP3 OH256872 4.272 9.604 7.698 0.0747 -0.2347 -0.5001 31788TIP3 H156873 4.205 9.541 7.671 1.0396 -0.9901 -1.1865 31788TIP3 H256874 4.275 9.667 7.627 -0.3575 0.1751 -0.1628 31789TIP3 OH256875 3.572 3.557 2.451 0.4292 -0.0543 -0.7595 31789TIP3 H156876 3.656 3.582 2.490 0.2943 1.7027 -1.5330 31789TIP3 H256877 3.507 3.583 2.515 0.1369 3.6641 -2.3030 31790TIP3 OH256878 3.711 4.979 0.641 -0.2588 -0.1145 0.0840 31790TIP3 H156879 3.644 5.045 0.624 1.1058 0.8145 -2.1533 31790TIP3 H256880 3.683 4.903 0.590 -1.1374 -0.8342 1.5909 31791TIP3 OH256881 1.397 4.529 8.862 -0.5656 -0.6394 0.1577 31791TIP3 H156882 1.343 4.573 8.928 1.2334 1.4015 0.3709 31791TIP3 H256883 1.337 4.509 8.791 -1.6640 1.4206 0.4431 31792TIP3 OH256884 0.638 2.866 9.522 -0.1519 0.3830 -0.3351 31792TIP3 H156885 0.671 2.933 9.581 0.6217 1.0992 -1.5439 31792TIP3 H256886 0.559 2.905 9.484 0.7756 1.0174 -1.6999 31793TIP3 OH256887 7.283 11.926 0.271 0.5953 -0.2119 0.2980 31793TIP3 H156888 7.206 11.915 0.326 0.0030 -1.2775 -0.7083 31793TIP3 H256889 7.286 11.847 0.217 1.1344 0.8097 -1.2222 31794TIP3 OH256890 9.376 10.584 0.565 -0.5843 -0.4561 -0.2556 31794TIP3 H156891 9.346 10.628 0.645 0.7643 1.4416 -0.7303 31794TIP3 H256892 9.468 10.563 0.583 -0.4209 -0.5060 -1.1204 31795TIP3 OH256893 8.964 6.720 9.351 0.8257 -0.5853 0.5816 31795TIP3 H156894 9.057 6.697 9.351 1.4058 1.5145 1.2264 31795TIP3 H256895 8.951 6.769 9.270 0.2358 -0.9431 0.4494 31796TIP3 OH256896 8.684 6.452 1.543 -0.0818 0.1851 -0.1314 31796TIP3 H156897 8.719 6.515 1.606 1.8709 -0.4211 -0.5439 31796TIP3 H256898 8.651 6.505 1.471 1.3580 0.7791 -0.3791 31797TIP3 OH256899 4.560 1.783 9.973 -0.8011 0.2381 0.3081 31797TIP3 H156900 4.465 1.769 9.975 -0.8853 0.7568 -0.0153 31797TIP3 H256901 4.577 1.821 9.887 -0.1311 -1.0395 -0.1618 31798TIP3 OH256902 4.090 4.096 0.992 0.1788 0.2003 0.8894 31798TIP3 H156903 4.113 4.187 0.971 -0.5199 0.3624 0.8288 31798TIP3 H256904 4.166 4.045 0.962 1.0566 0.8554 1.8868 31799TIP3 OH256905 1.886 4.256 8.196 0.4272 0.2891 0.5203 31799TIP3 H156906 1.973 4.296 8.197 0.0986 1.0248 0.4399 31799TIP3 H256907 1.898 4.174 8.148 0.9360 0.7141 -0.0938 31800TIP3 OH256908 0.650 7.307 2.498 0.5354 0.6560 0.0272 31800TIP3 H156909 0.653 7.346 2.586 -1.5313 1.9722 -0.4362 31800TIP3 H256910 0.709 7.362 2.446 1.4082 0.1490 0.4447 31801TIP3 OH256911 1.314 7.710 2.154 -0.2726 -0.2791 0.1522 31801TIP3 H156912 1.290 7.683 2.066 0.7117 -0.4031 -0.0866 31801TIP3 H256913 1.393 7.763 2.143 -0.4534 0.1764 0.9069 31802TIP3 OH256914 10.128 3.673 10.112 -0.3813 0.6362 0.3422 31802TIP3 H156915 10.174 3.646 10.191 -1.2657 0.2866 0.7577 31802TIP3 H256916 10.121 3.593 10.059 -0.2814 0.7419 0.1690 31803TIP3 OH256917 2.591 2.657 0.822 -0.1786 0.1221 -0.1846 31803TIP3 H156918 2.685 2.668 0.839 -0.5019 1.5693 0.8179 31803TIP3 H256919 2.580 2.683 0.731 0.2478 0.9252 -0.0164 31804TIP3 OH256920 5.854 5.738 9.666 -0.3049 0.9304 -0.4258 31804TIP3 H156921 5.759 5.753 9.660 -0.1503 1.4702 -3.0105 31804TIP3 H256922 5.864 5.643 9.663 -0.7549 0.8750 -0.2700 31805TIP3 OH256923 3.458 2.829 2.345 0.3374 -0.2634 -0.0930 31805TIP3 H156924 3.371 2.868 2.337 0.6893 0.8353 1.0648 31805TIP3 H256925 3.448 2.740 2.312 -1.0109 0.1277 -0.8025 31806TIP3 OH256926 1.904 4.225 1.137 0.2266 0.1565 -0.2292 31806TIP3 H156927 1.830 4.248 1.193 0.9317 -0.4564 0.9914 31806TIP3 H256928 1.873 4.150 1.087 -1.1484 1.9791 -2.2826 31807TIP3 OH256929 3.247 3.858 7.531 -0.0183 -0.0437 -1.0071 31807TIP3 H156930 3.309 3.807 7.582 -0.4930 -0.8758 -1.2344 31807TIP3 H256931 3.273 3.949 7.543 -0.4700 -0.1577 1.1836 31808TIP3 OH256932 9.424 9.221 7.066 0.5250 0.0389 0.1773 31808TIP3 H156933 9.447 9.291 7.004 0.1067 0.1925 0.1903 31808TIP3 H256934 9.499 9.215 7.124 0.6353 0.3682 0.0728 31809TIP3 OH256935 1.922 6.234 9.173 -0.1330 0.0793 0.2604 31809TIP3 H156936 1.964 6.184 9.103 1.3735 0.8074 0.5999 31809TIP3 H256937 1.920 6.174 9.247 0.5814 0.1185 0.3190 31810TIP3 OH256938 9.174 3.705 1.091 0.1412 0.6120 -0.8740 31810TIP3 H156939 9.082 3.708 1.116 0.6036 -0.2629 1.1420 31810TIP3 H256940 9.197 3.612 1.094 0.9488 0.7509 -2.0030 31811TIP3 OH256941 0.481 11.850 9.648 -0.1060 0.1976 0.0359 31811TIP3 H156942 0.520 11.852 9.561 0.2201 -0.2422 0.1658 31811TIP3 H256943 0.544 11.896 9.704 0.2415 -0.5181 0.2468 31812TIP3 OH256944 11.664 7.247 2.361 -0.1496 -0.3497 -0.0093 31812TIP3 H156945 11.745 7.233 2.312 0.2100 -0.6121 0.6500 31812TIP3 H256946 11.631 7.331 2.328 0.8502 0.1956 0.3193 31813TIP3 OH256947 2.307 2.787 10.199 -0.2165 0.2153 0.3016 31813TIP3 H156948 2.381 2.727 10.198 0.6042 1.1915 1.1500 31813TIP3 H256949 2.280 2.790 10.291 -1.3096 -0.1148 0.0073 31814TIP3 OH256950 0.319 1.180 2.969 -0.0458 -0.0917 -0.4506 31814TIP3 H156951 0.253 1.122 3.007 -0.8426 0.5172 -0.8645 31814TIP3 H256952 0.385 1.121 2.932 -1.8525 -0.8452 -2.6662 31815TIP3 OH256953 3.278 10.727 10.335 -0.2949 -0.2037 -0.3886 31815TIP3 H156954 3.284 10.728 10.431 0.6074 -0.4738 -0.4407 31815TIP3 H256955 3.186 10.707 10.317 -0.3567 -0.6822 0.4205 31816TIP3 OH256956 6.580 1.283 10.176 -0.1308 -0.2024 -0.2390 31816TIP3 H156957 6.524 1.337 10.232 0.6822 -0.3163 0.7013 31816TIP3 H256958 6.595 1.204 10.227 -0.7155 -1.0219 -1.3089 31817TIP3 OH256959 9.426 3.013 1.795 0.3842 -0.1937 -0.8156 31817TIP3 H156960 9.518 3.038 1.795 0.1494 0.7985 0.6059 31817TIP3 H256961 9.387 3.066 1.725 1.0954 -1.5869 -2.3198 31818TIP3 OH256962 5.403 1.679 1.177 0.1379 0.4320 0.1697 31818TIP3 H156963 5.461 1.663 1.251 -1.0052 -1.0576 0.8042 31818TIP3 H256964 5.462 1.687 1.101 1.2217 0.2917 0.9784 31819TIP3 OH256965 10.766 3.113 0.144 -0.0660 0.4008 0.3633 31819TIP3 H156966 10.687 3.167 0.133 0.7824 1.6484 0.1698 31819TIP3 H256967 10.774 3.066 0.061 -0.0871 1.0036 0.0121 31820TIP3 OH256968 2.158 4.257 10.410 -0.3718 -0.0873 -0.1641 31820TIP3 H156969 2.171 4.281 10.502 -0.3107 -1.1485 0.1276 31820TIP3 H256970 2.080 4.202 10.410 -1.5675 1.5582 -1.0698 31821TIP3 OH256971 9.079 6.344 1.442 0.2175 0.5919 0.6755 31821TIP3 H156972 9.054 6.260 1.481 -0.0582 0.4360 0.1802 31821TIP3 H256973 9.002 6.369 1.389 -0.0985 1.6520 1.6098 31822TIP3 OH256974 11.309 0.021 1.463 -0.4568 0.6023 0.5532 31822TIP3 H156975 11.253 12.113 1.446 -2.8189 2.2622 0.3493 31822TIP3 H256976 11.316 0.064 1.378 1.1921 0.4339 0.5811 31823TIP3 OH256977 5.212 2.400 3.113 0.2034 -0.3917 0.1521 31823TIP3 H156978 5.140 2.425 3.171 -0.1910 -2.1050 0.4583 31823TIP3 H256979 5.181 2.322 3.069 2.0128 -1.4225 0.5835 31824TIP3 OH256980 9.169 9.056 1.590 0.0341 -0.6463 0.0680 31824TIP3 H156981 9.151 9.150 1.595 -0.4017 -0.7065 -0.3458 31824TIP3 H256982 9.167 9.036 1.497 -1.6494 -1.4103 0.2272 31825TIP3 OH256983 4.531 8.703 9.120 -0.9821 0.3002 -0.2006 31825TIP3 H156984 4.488 8.760 9.057 -2.5379 -1.8630 -1.2464 31825TIP3 H256985 4.613 8.677 9.077 -2.5954 -2.1636 -2.1006 31826TIP3 OH256986 10.591 6.276 2.863 0.0693 0.2480 -0.1733 31826TIP3 H156987 10.535 6.349 2.889 -1.3032 -1.2570 1.3567 31826TIP3 H256988 10.570 6.261 2.771 -1.8537 -0.0601 0.2744 31827TIP3 OH256989 10.213 11.712 9.431 0.1934 -0.3787 -0.3080 31827TIP3 H156990 10.297 11.667 9.419 1.1858 0.4515 2.6540 31827TIP3 H256991 10.225 11.764 9.511 -1.5358 3.6310 -2.4099 31828TIP3 OH256992 11.758 5.905 2.680 0.2090 -0.8042 -0.5816 31828TIP3 H156993 11.706 5.983 2.696 -0.1020 -0.6117 -2.3864 31828TIP3 H256994 11.849 5.934 2.690 0.2032 0.3074 -2.9922 31829TIP3 OH256995 4.110 3.688 1.117 -0.0502 -0.1226 0.5657 31829TIP3 H156996 4.143 3.684 1.207 0.6543 -3.3807 0.2629 31829TIP3 H256997 4.170 3.749 1.073 1.2644 -0.5323 1.6976 31830TIP3 OH256998 10.351 9.728 10.096 -0.5904 -0.7198 -0.0108 31830TIP3 H156999 10.348 9.736 10.191 -0.2647 -1.7015 0.0882 31830TIP3 H257000 10.308 9.644 10.077 0.8692 -1.3765 -0.5887 31831TIP3 OH257001 4.253 10.019 1.065 -0.1311 0.5827 -0.5253 31831TIP3 H157002 4.176 9.963 1.068 0.6630 -0.5209 1.4429 31831TIP3 H257003 4.324 9.960 1.036 0.4490 0.8933 0.2212 31832TIP3 OH257004 0.292 11.376 0.783 -0.2794 -0.1811 -0.2141 31832TIP3 H157005 0.226 11.439 0.812 -0.6016 -1.3112 1.6561 31832TIP3 H257006 0.360 11.380 0.850 0.8789 -0.1014 -1.3576 31833TIP3 OH257007 6.331 6.552 0.867 0.0227 0.1999 -0.2007 31833TIP3 H157008 6.341 6.570 0.773 1.6894 0.1797 -0.0510 31833TIP3 H257009 6.298 6.634 0.903 2.6609 1.4089 -0.3188 31834TIP3 OH257010 0.760 5.194 8.156 0.1985 -0.2831 -0.7625 31834TIP3 H157011 0.745 5.183 8.250 0.8482 -1.1656 -0.7482 31834TIP3 H257012 0.845 5.151 8.140 -0.1366 -0.5783 -1.8319 31835TIP3 OH257013 10.466 5.233 0.886 -0.4513 -0.1607 -0.1729 31835TIP3 H157014 10.483 5.327 0.897 -1.4323 -0.0283 0.3368 31835TIP3 H257015 10.482 5.196 0.973 -0.6210 -0.3772 -0.2347 31836TIP3 OH257016 6.896 7.282 9.713 0.9179 -0.1368 -0.2051 31836TIP3 H157017 6.946 7.256 9.635 -0.6393 0.5130 -1.4675 31836TIP3 H257018 6.873 7.199 9.754 2.1519 -0.4760 -0.1585 31837TIP3 OH257019 11.229 8.182 0.752 0.2022 0.6504 0.5600 31837TIP3 H157020 11.134 8.187 0.765 -0.0112 0.4643 -0.7093 31837TIP3 H257021 11.251 8.263 0.707 -0.0522 -0.8712 -2.6450 31838TIP3 OH257022 0.153 6.683 2.608 0.6955 0.5099 0.1215 31838TIP3 H157023 0.069 6.640 2.593 0.7322 0.2175 0.7020 31838TIP3 H257024 0.218 6.613 2.602 0.8919 0.7159 -0.2228 31839TIP3 OH257025 4.208 4.282 9.843 -0.2775 0.4504 -0.4190 31839TIP3 H157026 4.189 4.208 9.900 -1.1033 1.2059 0.3205 31839TIP3 H257027 4.136 4.344 9.858 0.2244 1.2743 -1.2401 31840TIP3 OH257028 5.583 4.269 2.885 0.0192 0.2050 -0.2204 31840TIP3 H157029 5.638 4.338 2.849 -0.3238 0.5052 -0.1816 31840TIP3 H257030 5.636 4.230 2.954 0.5874 -0.2147 -0.8765 31841TIP3 OH257031 1.802 7.825 7.753 0.3009 -0.4781 -0.1380 31841TIP3 H157032 1.835 7.901 7.799 -1.7273 1.1265 -1.1313 31841TIP3 H257033 1.808 7.849 7.660 -2.4647 -0.4817 -0.4051 31842TIP3 OH257034 0.206 6.349 8.088 -0.0426 0.1715 -0.3545 31842TIP3 H157035 0.241 6.372 8.174 -3.4523 1.5378 0.8303 31842TIP3 H257036 0.172 6.261 8.099 -2.5840 1.1718 0.5649 31843TIP3 OH257037 9.757 5.451 0.078 -0.8843 0.2804 0.1983 31843TIP3 H157038 9.835 5.436 0.025 -1.0543 0.0863 0.0020 31843TIP3 H257039 9.686 5.409 0.029 -0.8483 -1.0086 1.1937 31844TIP3 OH257040 3.193 8.699 6.913 0.2818 -0.7633 -0.0545 31844TIP3 H157041 3.251 8.624 6.899 -1.3735 -2.4089 1.3446 31844TIP3 H257042 3.120 8.684 6.854 -0.4672 -0.7191 0.8381 31845TIP3 OH257043 7.379 3.220 9.650 -0.1140 -0.4332 0.1138 31845TIP3 H157044 7.344 3.270 9.576 -2.4606 -1.1202 0.6644 31845TIP3 H257045 7.359 3.275 9.726 -2.8086 -2.0656 0.7391 31846TIP3 OH257046 4.984 0.919 10.209 0.3670 -0.2349 -0.4048 31846TIP3 H157047 4.896 0.930 10.173 0.4656 -1.4142 -1.0605 31846TIP3 H257048 4.978 0.843 10.266 1.2352 -1.1455 -1.4800 31847TIP3 OH257049 3.388 2.668 1.864 -0.0876 0.0204 -0.1788 31847TIP3 H157050 3.336 2.739 1.901 0.4250 -0.6905 2.0281 31847TIP3 H257051 3.475 2.707 1.850 -0.3302 0.3373 -0.8752 31848TIP3 OH257052 2.345 8.748 10.756 -0.2376 -0.0817 -0.3622 31848TIP3 H157053 2.418 8.786 10.708 -1.0676 1.2462 -0.6267 31848TIP3 H257054 2.269 8.763 10.700 -1.0476 0.5108 0.8378 31849TIP3 OH257055 10.377 9.404 0.046 0.5154 0.2732 0.1113 31849TIP3 H157056 10.446 9.469 0.033 1.1155 -0.0871 1.3232 31849TIP3 H257057 10.404 9.355 0.124 0.1218 -1.5047 -0.8227 31850TIP3 OH257058 2.543 2.848 10.977 0.0892 0.2797 -0.4427 31850TIP3 H157059 2.558 2.935 10.939 0.6903 0.2388 -0.3095 31850TIP3 H257060 2.561 2.860 0.003 -1.1611 0.3292 -0.1899 31851TIP3 OH257061 11.098 3.994 11.044 -0.0252 -0.1395 0.4650 31851TIP3 H157062 11.059 3.962 10.963 1.8902 0.6125 -0.8262 31851TIP3 H257063 11.024 4.029 0.026 -1.4962 -2.2170 -0.1247 31852TIP3 OH257064 4.194 2.034 3.647 0.5191 0.3933 -0.3011 31852TIP3 H157065 4.134 2.061 3.716 0.1983 -0.0644 -0.3911 31852TIP3 H257066 4.141 2.039 3.567 0.7423 0.4396 -0.4461 31853TIP3 OH257067 0.094 8.397 0.876 0.4317 -0.8266 -0.1847 31853TIP3 H157068 0.107 8.476 0.822 1.5392 -0.3680 0.6973 31853TIP3 H257069 0.053 8.429 0.956 -1.2601 -1.5123 -0.7450 31854TIP3 OH257070 4.307 0.171 1.664 -0.8445 -0.1951 0.0735 31854TIP3 H157071 4.402 0.173 1.660 -0.8630 0.4920 -0.1885 31854TIP3 H257072 4.287 0.151 1.756 -0.4563 -3.5973 -0.4600 31855TIP3 OH257073 7.822 3.282 4.028 -0.2474 -0.1983 -0.2831 31855TIP3 H157074 7.897 3.253 3.975 -1.1210 0.4367 -1.9646 31855TIP3 H257075 7.747 3.241 3.985 -0.9689 0.0741 0.7087 31856TIP3 OH257076 8.705 1.927 1.838 -0.6175 0.5141 0.1287 31856TIP3 H157077 8.709 1.832 1.849 -0.8946 0.4434 -0.3296 31856TIP3 H257078 8.636 1.956 1.898 0.0151 0.5289 0.8599 31857TIP3 OH257079 11.594 9.194 1.317 0.2096 0.5522 -0.4657 31857TIP3 H157080 11.544 9.205 1.236 -1.5796 1.3675 0.6931 31857TIP3 H257081 11.621 9.283 1.341 -1.0959 0.6202 0.8989 31858TIP3 OH257082 4.142 6.293 9.371 -0.0925 0.3363 0.1902 31858TIP3 H157083 4.181 6.361 9.316 -0.1876 1.6941 1.7303 31858TIP3 H257084 4.181 6.211 9.339 0.4064 1.1542 -1.3791 31859TIP3 OH257085 6.508 7.071 2.562 -0.4260 -0.6766 0.3762 31859TIP3 H157086 6.517 7.062 2.467 -2.0785 0.7842 0.0244 31859TIP3 H257087 6.570 7.140 2.585 -1.4129 0.3756 -0.0004 31860TIP3 OH257088 0.826 9.784 1.491 0.3441 0.4283 -0.0088 31860TIP3 H157089 0.805 9.866 1.536 0.8313 1.1266 -1.0299 31860TIP3 H257090 0.883 9.810 1.419 1.5824 -0.9697 0.4259 31861TIP3 OH257091 5.459 4.020 8.785 -0.5540 -0.1667 0.2276 31861TIP3 H157092 5.404 3.987 8.713 -2.9676 0.7641 1.5162 31861TIP3 H257093 5.515 4.086 8.744 0.0215 -1.5002 -1.2377 31862TIP3 OH257094 1.896 9.077 0.381 -0.5769 0.3413 0.1894 31862TIP3 H157095 1.940 9.041 0.458 0.1679 0.3094 -0.2486 31862TIP3 H257096 1.808 9.039 0.385 0.2293 -1.7368 -0.3606 31863TIP3 OH257097 0.446 0.853 1.500 0.0339 0.2416 -0.0791 31863TIP3 H157098 0.414 0.926 1.553 -2.9645 -0.6584 -0.4757 31863TIP3 H257099 0.425 0.878 1.410 0.3963 -0.4514 -0.3631 31864TIP3 OH257100 3.590 6.445 2.338 0.2378 0.0769 0.5654 31864TIP3 H157101 3.543 6.362 2.330 -0.4954 0.4081 1.2866 31864TIP3 H257102 3.627 6.460 2.251 2.2694 -2.0844 0.9509 31865TIP3 OH257103 5.477 2.119 1.715 0.9088 0.0569 -0.0593 31865TIP3 H157104 5.488 2.040 1.661 -0.2554 -1.0331 1.2390 31865TIP3 H257105 5.534 2.183 1.674 1.8297 -1.4287 -1.2212 31866TIP3 OH257106 8.772 11.226 1.473 0.3818 0.1227 -0.0577 31866TIP3 H157107 8.867 11.225 1.488 0.1226 0.4992 1.9320 31866TIP3 H257108 8.762 11.195 1.383 2.3460 -0.6050 -0.0906 31867TIP3 OH257109 1.717 11.955 6.937 0.2590 0.7236 -0.8075 31867TIP3 H157110 1.791 11.920 6.886 -0.5661 0.5876 -1.9456 31867TIP3 H257111 1.695 12.037 6.894 -1.1894 0.0535 -1.3958 31868TIP3 OH257112 5.732 4.244 0.081 -0.4985 0.2606 -0.2941 31868TIP3 H157113 5.752 4.333 0.110 -4.9307 1.1133 0.8717 31868TIP3 H257114 5.754 4.189 0.157 2.2395 0.1968 -1.0129 31869TIP3 OH257115 9.365 7.760 10.060 -0.4656 -0.1071 0.1054 31869TIP3 H157116 9.405 7.720 9.983 -2.1478 -1.0777 -0.3096 31869TIP3 H257117 9.395 7.705 10.133 -1.3892 -1.1329 -0.2590 31870TIP3 OH257118 10.027 3.009 8.737 0.5595 -0.2237 0.2402 31870TIP3 H157119 10.041 2.926 8.690 -2.1924 0.1826 -1.4829 31870TIP3 H257120 9.955 2.991 8.797 -0.9062 1.1410 -1.0106 31871TIP3 OH257121 1.485 8.866 1.686 -0.1348 -0.1239 0.0786 31871TIP3 H157122 1.450 8.815 1.613 1.6583 -0.5752 -0.5107 31871TIP3 H257123 1.528 8.941 1.644 -0.0080 0.1867 0.7489 31872TIP3 OH257124 9.320 2.508 8.456 -0.0503 -0.1311 -0.4131 31872TIP3 H157125 9.401 2.537 8.499 -0.7701 0.6453 0.4554 31872TIP3 H257126 9.301 2.423 8.497 -0.0151 -0.0139 -0.1472 31873TIP3 OH257127 8.873 11.657 1.001 -0.1975 -0.7572 0.3715 31873TIP3 H157128 8.905 11.709 1.074 0.6020 -2.1755 1.0857 31873TIP3 H257129 8.889 11.710 0.923 1.1126 -0.1859 1.0113 31874TIP3 OH257130 9.540 11.953 2.915 -0.0051 -0.0410 0.0590 31874TIP3 H157131 9.587 11.889 2.861 -1.8259 -0.8345 -0.6959 31874TIP3 H257132 9.521 12.026 2.856 -0.1590 0.0409 0.2061 31875TIP3 OH257133 9.189 8.388 10.001 0.2554 -0.0287 -0.5278 31875TIP3 H157134 9.191 8.298 9.968 -2.1768 -0.9938 1.6398 31875TIP3 H257135 9.275 8.401 10.040 -0.4568 -2.8853 2.4435 31876TIP3 OH257136 6.897 2.581 2.344 0.1823 0.3913 0.0385 31876TIP3 H157137 6.896 2.625 2.259 1.8612 2.2258 0.8956 31876TIP3 H257138 6.808 2.590 2.377 -0.3873 -0.0009 -1.3484 31877TIP3 OH257139 3.316 10.028 2.779 0.2869 0.1116 -0.6485 31877TIP3 H157140 3.310 9.933 2.792 4.4540 -0.0984 1.5242 31877TIP3 H257141 3.266 10.065 2.852 -0.7749 -0.3776 -1.1033 31878TIP3 OH257142 7.478 9.297 2.034 0.4499 -0.1599 -0.4832 31878TIP3 H157143 7.439 9.270 1.951 -0.9401 2.5715 -0.8178 31878TIP3 H257144 7.552 9.238 2.045 -0.0237 -1.3923 -3.0585 31879TIP3 OH257145 3.772 6.859 9.166 0.8975 0.6011 -0.2223 31879TIP3 H157146 3.732 6.945 9.157 -1.1463 -0.1444 1.0758 31879TIP3 H257147 3.810 6.841 9.080 -0.4803 1.9122 -1.1389 31880TIP3 OH257148 4.680 9.631 7.882 0.1649 0.1520 -0.4153 31880TIP3 H157149 4.631 9.601 7.805 -0.4745 -1.3804 0.5427 31880TIP3 H257150 4.681 9.726 7.874 -2.3451 0.2112 -0.8473 31881TIP3 OH257151 0.001 7.005 7.329 -0.1365 0.0039 0.2276 31881TIP3 H157152 12.121 7.088 7.332 -0.9598 -0.2535 -2.4999 31881TIP3 H257153 0.092 7.030 7.344 -0.4768 1.2846 0.3381 31882TIP3 OH257154 9.787 11.363 0.922 0.0672 -0.4246 0.0172 31882TIP3 H157155 9.750 11.451 0.922 1.5689 0.2416 0.0372 31882TIP3 H257156 9.838 11.359 0.841 0.8174 -0.9144 0.5037 31883TIP3 OH257157 6.183 10.621 2.638 0.1418 0.2413 0.2351 31883TIP3 H157158 6.102 10.576 2.660 1.1402 -2.3182 -0.8760 31883TIP3 H257159 6.163 10.672 2.559 -0.2095 -1.0551 -0.5313 31884TIP3 OH257160 4.911 1.416 9.450 0.0568 0.1507 0.4023 31884TIP3 H157161 4.944 1.390 9.536 2.1211 -0.6048 -0.5551 31884TIP3 H257162 4.905 1.334 9.401 1.7050 0.8240 -1.0478 31885TIP3 OH257163 3.385 8.702 1.374 -0.9711 -0.1887 -0.2159 31885TIP3 H157164 3.464 8.648 1.369 -0.6975 0.3262 -2.0919 31885TIP3 H257165 3.396 8.752 1.455 1.2601 0.7999 -1.0562 31886TIP3 OH257166 1.702 6.109 8.864 0.6894 0.2997 0.2419 31886TIP3 H157167 1.623 6.057 8.881 0.0357 2.1508 3.5027 31886TIP3 H257168 1.771 6.062 8.910 0.8741 0.3972 0.0656 31887TIP3 OH257169 3.181 10.413 0.346 0.4246 -0.2539 0.2342 31887TIP3 H157170 3.104 10.446 0.301 0.9077 1.1475 0.3792 31887TIP3 H257171 3.188 10.322 0.318 -0.1606 0.1504 -1.3199 31888TIP3 OH257172 0.378 1.800 8.606 0.2346 -0.0559 0.0607 31888TIP3 H157173 0.350 1.852 8.681 -0.9899 -0.4644 -0.0899 31888TIP3 H257174 0.338 1.714 8.621 3.1499 -1.3689 0.8988 31889TIP3 OH257175 6.041 4.332 9.601 -0.4557 0.1550 0.6511 31889TIP3 H157176 6.097 4.386 9.656 0.3241 -0.4682 0.4893 31889TIP3 H257177 6.080 4.340 9.513 -1.6013 1.0342 0.2027 31890TIP3 OH257178 7.335 10.785 3.618 0.5345 0.0137 -0.3519 31890TIP3 H157179 7.359 10.870 3.581 -1.3518 0.5976 -0.3632 31890TIP3 H257180 7.359 10.791 3.710 1.5304 0.0816 -0.6092 31891TIP3 OH257181 6.431 2.735 10.000 -0.4568 -0.2580 -0.4586 31891TIP3 H157182 6.504 2.707 9.944 -1.2754 0.2902 -1.8673 31891TIP3 H257183 6.425 2.668 10.067 -0.1757 -1.5845 -1.7220 31892TIP3 OH257184 6.346 3.112 4.157 0.5676 0.5455 -0.4274 31892TIP3 H157185 6.256 3.100 4.126 -0.0534 1.4042 0.9282 31892TIP3 H257186 6.395 3.040 4.117 -0.5236 0.5559 -1.8864 31893TIP3 OH257187 7.398 7.539 1.088 0.2651 0.3777 0.5199 31893TIP3 H157188 7.373 7.605 1.023 1.0339 -0.6616 -0.9033 31893TIP3 H257189 7.404 7.587 1.170 -0.6320 1.7749 -0.1935 31894TIP3 OH257190 0.977 3.047 9.726 -0.0093 -0.0712 -0.0229 31894TIP3 H157191 1.067 3.075 9.709 -0.4930 1.8284 0.3114 31894TIP3 H257192 0.980 2.952 9.724 1.7767 -0.0186 -1.1844 31895TIP3 OH257193 3.039 10.360 0.076 0.5312 0.0457 0.1551 31895TIP3 H157194 3.098 10.434 0.091 1.4827 -0.7703 0.5117 31895TIP3 H257195 2.958 10.385 0.120 1.6248 -0.1506 2.4103 31896TIP3 OH257196 4.452 5.628 0.882 0.2156 0.5131 -0.2402 31896TIP3 H157197 4.517 5.601 0.947 -2.2987 -0.3167 2.1736 31896TIP3 H257198 4.477 5.717 0.857 1.9199 0.4323 1.0397 31897TIP3 OH257199 4.817 6.654 3.077 0.1895 0.3329 0.4210 31897TIP3 H157200 4.790 6.584 3.018 1.5966 2.2699 -2.8528 31897TIP3 H257201 4.881 6.613 3.136 -1.9670 -1.9038 1.3631 31898TIP3 OH257202 10.869 9.298 9.408 -0.5223 -0.2431 -0.1638 31898TIP3 H157203 10.818 9.300 9.326 -1.6087 2.0014 0.4763 31898TIP3 H257204 10.821 9.357 9.467 -0.4091 -2.5939 2.5154 31899TIP3 OH257205 8.463 10.198 8.718 0.3722 -0.1572 0.1151 31899TIP3 H157206 8.500 10.184 8.630 1.6429 -0.3530 0.6580 31899TIP3 H257207 8.536 10.232 8.769 -0.3895 0.0575 1.0773 31900TIP3 OH257208 2.568 10.829 3.074 -0.0377 -0.1558 0.4122 31900TIP3 H157209 2.551 10.922 3.087 -0.7241 0.0328 -1.4856 31900TIP3 H257210 2.635 10.827 3.005 0.9115 -1.0688 1.3176 31901TIP3 OH257211 10.661 1.706 0.455 0.3800 -0.1727 0.4903 31901TIP3 H157212 10.649 1.742 0.543 -1.2036 -0.5847 0.4803 31901TIP3 H257213 10.575 1.669 0.433 0.6427 0.2468 -1.3825 31902TIP3 OH257214 11.433 9.898 1.051 -0.3067 -0.4894 0.2926 31902TIP3 H157215 11.417 9.915 1.144 -2.9839 -0.0815 -0.1602 31902TIP3 H257216 11.487 9.819 1.050 2.1502 1.0050 2.1810 31903TIP3 OH257217 6.126 3.067 3.687 0.4295 -0.5328 -0.0938 31903TIP3 H157218 6.122 3.126 3.762 -0.1728 1.1276 -1.3646 31903TIP3 H257219 6.180 2.994 3.717 -1.3239 -0.8792 2.5691 31904TIP3 OH257220 2.779 6.981 3.651 0.0003 0.1119 -0.2505 31904TIP3 H157221 2.839 6.968 3.578 0.4881 0.9322 -0.0062 31904TIP3 H257222 2.793 7.072 3.678 -2.7112 0.9868 -1.4161 31905TIP3 OH257223 11.125 10.424 1.315 -0.1382 -0.1151 -0.2356 31905TIP3 H157224 11.172 10.440 1.396 2.7940 0.1467 -1.8429 31905TIP3 H257225 11.047 10.374 1.341 0.0607 0.9868 2.7860 31906TIP3 OH257226 3.229 8.468 10.766 0.0820 -0.1331 -0.0406 31906TIP3 H157227 3.164 8.426 10.710 0.4299 -2.8277 1.3513 31906TIP3 H257228 3.181 8.537 10.812 -0.9364 0.1039 -1.4210 31907TIP3 OH257229 10.715 3.226 9.544 -0.3433 0.0399 0.1884 31907TIP3 H157230 10.764 3.169 9.485 0.4807 0.9553 -0.0463 31907TIP3 H257231 10.770 3.234 9.621 -0.3704 0.6476 0.1483 31908TIP3 OH257232 11.802 7.343 0.179 -0.0197 0.1078 0.6681 31908TIP3 H157233 11.804 7.425 0.129 -0.2662 0.9609 2.0086 31908TIP3 H257234 11.882 7.344 0.230 0.7596 -1.2814 -0.4692 31909TIP3 OH257235 3.663 9.921 8.496 -0.3464 -0.0395 -0.0464 31909TIP3 H157236 3.679 9.904 8.404 -0.0048 2.9816 -0.6456 31909TIP3 H257237 3.593 9.860 8.520 1.4819 -2.8960 -1.4392 31910TIP3 OH257238 4.014 7.342 0.833 0.3505 -0.0870 0.4520 31910TIP3 H157239 3.928 7.362 0.795 0.0852 -0.3548 0.8964 31910TIP3 H257240 4.023 7.403 0.906 0.9500 0.5663 -0.1532 31911TIP3 OH257241 9.158 4.955 4.047 0.3955 -0.0319 -0.0631 31911TIP3 H157242 9.238 4.926 4.003 0.7913 0.3690 0.3700 31911TIP3 H257243 9.104 4.992 3.978 -0.2436 -1.9923 -0.6899 31912TIP3 OH257244 0.245 7.340 0.625 -0.6306 0.2163 0.1626 31912TIP3 H157245 0.337 7.323 0.644 -0.2612 1.1803 -0.6765 31912TIP3 H257246 0.202 7.341 0.711 -0.0323 -1.1238 0.4991 31913TIP3 OH257247 9.289 7.672 0.622 -0.1814 0.0954 0.9635 31913TIP3 H157248 9.259 7.598 0.570 -1.1989 -0.2991 2.0799 31913TIP3 H257249 9.235 7.745 0.592 0.6780 0.3677 0.0122 31914TIP3 OH257250 5.271 8.679 1.402 0.0272 0.1722 -0.2688 31914TIP3 H157251 5.314 8.610 1.452 1.6529 -0.3725 -2.3038 31914TIP3 H257252 5.249 8.745 1.467 0.0778 -1.4337 1.4620 31915TIP3 OH257253 7.653 9.440 10.298 -0.6033 -0.0139 -0.4570 31915TIP3 H157254 7.625 9.517 10.248 1.5682 0.8483 -0.4539 31915TIP3 H257255 7.687 9.475 10.380 -1.1514 -1.1469 0.2805 31916TIP3 OH257256 6.079 1.322 7.882 0.3739 0.1660 0.3358 31916TIP3 H157257 6.125 1.390 7.832 -1.2063 0.1401 -1.2714 31916TIP3 H257258 5.992 1.359 7.898 -0.1727 -1.0645 0.3335 31917TIP3 OH257259 1.433 7.102 10.462 0.3999 -0.1045 -0.2477 31917TIP3 H157260 1.518 7.071 10.431 0.7030 -1.4098 1.7026 31917TIP3 H257261 1.369 7.053 10.411 0.7985 0.5249 -1.3838 31918TIP3 OH257262 1.610 7.790 2.718 -0.2564 -0.2823 0.1739 31918TIP3 H157263 1.637 7.760 2.631 -1.4942 -0.4944 -0.1542 31918TIP3 H257264 1.664 7.867 2.734 0.9089 -0.9892 -0.2163 31919TIP3 OH257265 1.644 5.530 8.888 -0.1547 0.5764 0.5672 31919TIP3 H157266 1.655 5.475 8.810 -0.9886 -0.6944 1.3051 31919TIP3 H257267 1.686 5.613 8.865 4.0085 -1.2935 0.4562 31920TIP3 OH257268 4.305 8.432 10.689 0.0055 -0.1157 0.0978 31920TIP3 H157269 4.279 8.434 10.597 0.0512 -2.3231 -0.0239 31920TIP3 H257270 4.365 8.506 10.699 -0.8035 0.7786 -1.3608 31921TIP3 OH257271 8.564 7.542 2.142 -0.0655 -0.0489 -0.3161 31921TIP3 H157272 8.478 7.535 2.101 0.8489 1.4408 -2.7249 31921TIP3 H257273 8.597 7.627 2.114 1.9743 -0.3220 1.0336 31922TIP3 OH257274 8.976 1.386 8.272 -0.1828 -0.4394 0.1831 31922TIP3 H157275 8.922 1.457 8.237 -1.4006 -2.2703 -1.9439 31922TIP3 H257276 8.997 1.413 8.361 -0.2223 2.7420 -0.6460 31923TIP3 OH257277 4.977 0.614 8.137 -0.0185 -0.3167 0.4482 31923TIP3 H157278 4.913 0.547 8.163 -1.3056 0.2647 -1.0564 31923TIP3 H257279 5.039 0.568 8.082 -0.3155 -0.4848 0.2506 31924TIP3 OH257280 8.290 9.570 2.403 -0.4446 -0.0062 -0.0830 31924TIP3 H157281 8.227 9.575 2.332 0.1716 -0.5960 -0.6948 31924TIP3 H257282 8.266 9.491 2.452 -0.8461 0.3782 0.3442 31925TIP3 OH257283 12.060 2.499 1.702 -0.4826 0.1583 -0.3247 31925TIP3 H157284 12.093 2.429 1.759 0.2548 0.8986 0.1810 31925TIP3 H257285 12.134 2.559 1.692 -1.3019 1.2128 -0.2044 31926TIP3 OH257286 0.869 5.796 8.619 0.0404 0.5026 -0.2293 31926TIP3 H157287 0.870 5.880 8.665 -0.5168 0.6341 -0.4503 31926TIP3 H257288 0.810 5.741 8.670 1.3500 -0.1576 0.6022 31927TIP3 OH257289 10.835 3.569 11.046 0.2103 -0.3855 1.0091 31927TIP3 H157290 10.890 3.641 0.009 1.6458 -0.5838 -0.9320 31927TIP3 H257291 10.891 3.491 11.052 -0.6786 -1.0274 1.2611 31928TIP3 OH257292 7.616 7.353 0.176 0.2250 -0.3802 -0.3339 31928TIP3 H157293 7.610 7.337 0.270 2.1262 1.4914 0.2080 31928TIP3 H257294 7.562 7.431 0.161 -0.0786 -0.6756 -0.7995 31929TIP3 OH257295 10.016 0.437 8.355 0.3151 -0.3881 0.5168 31929TIP3 H157296 10.072 0.386 8.297 0.0491 -2.0483 1.6439 31929TIP3 H257297 9.932 0.443 8.310 0.8740 0.6895 -0.4382 31930TIP3 OH257298 2.605 7.296 8.661 -0.1536 0.2442 0.4606 31930TIP3 H157299 2.549 7.228 8.699 0.1309 -0.2649 -0.0255 31930TIP3 H257300 2.688 7.286 8.707 0.0548 -0.0869 0.0140 31931TIP3 OH257301 0.347 9.920 6.942 -0.6682 -0.0917 -0.1179 31931TIP3 H157302 0.263 9.909 6.897 -1.2898 -0.4334 1.0797 31931TIP3 H257303 0.350 9.847 7.004 -1.1415 1.8954 2.3793 31932TIP3 OH257304 11.380 10.150 2.394 -0.0410 0.3435 0.0457 31932TIP3 H157305 11.398 10.072 2.446 0.2027 -0.3175 -0.9942 31932TIP3 H257306 11.289 10.141 2.366 -0.1999 0.7409 0.4090 31933TIP3 OH257307 2.085 6.973 2.018 -0.3658 0.6376 0.0055 31933TIP3 H157308 2.040 7.055 2.034 -0.2807 0.9811 -1.3825 31933TIP3 H257309 2.116 6.979 1.928 0.2160 -0.6478 0.0857 31934TIP3 OH257310 10.970 8.559 0.449 -0.5237 0.0716 -0.1974 31934TIP3 H157311 10.886 8.560 0.403 -0.4224 -2.0216 -0.5052 31934TIP3 H257312 11.022 8.493 0.403 0.1307 -0.9925 1.9676 31935TIP3 OH257313 9.463 2.574 7.907 -0.0032 -0.2144 0.1479 31935TIP3 H157314 9.524 2.558 7.978 -0.4679 -2.0386 0.1829 31935TIP3 H257315 9.508 2.543 7.828 -0.5549 -0.8313 0.0630 31936TIP3 OH257316 8.453 3.280 8.793 -0.2051 0.9422 0.5098 31936TIP3 H157317 8.428 3.188 8.790 -0.0427 0.9285 -2.0164 31936TIP3 H257318 8.377 3.324 8.832 -0.9394 -0.0616 0.2423 31937TIP3 OH257319 4.204 0.442 8.335 0.9147 0.0158 -0.1219 31937TIP3 H157320 4.214 0.359 8.288 1.3906 0.9070 -1.6738 31937TIP3 H257321 4.141 0.492 8.283 1.1019 0.8637 0.4386 31938TIP3 OH257322 10.002 4.471 10.264 -0.1407 -0.0130 -0.0689 31938TIP3 H157323 10.086 4.497 10.303 -0.9672 -0.2090 1.9420 31938TIP3 H257324 10.025 4.444 10.175 1.6541 1.6645 -0.2006 31939TIP3 OH257325 8.768 5.115 1.886 -0.4584 -0.1300 0.4421 31939TIP3 H157326 8.724 5.031 1.894 -0.9462 0.0167 -0.5975 31939TIP3 H257327 8.861 5.094 1.883 -0.5889 -0.6474 -0.0205 31940TIP3 OH257328 3.337 3.087 1.320 -0.5664 -0.1044 0.0654 31940TIP3 H157329 3.302 3.030 1.388 -2.0174 0.1505 -0.4392 31940TIP3 H257330 3.325 3.037 1.239 0.7660 -0.2343 -0.0667 31941TIP3 OH257331 3.181 11.769 7.090 -0.6092 0.7659 -0.0249 31941TIP3 H157332 3.158 11.854 7.054 0.1962 0.2310 -1.9467 31941TIP3 H257333 3.184 11.711 7.014 0.1892 -0.6769 1.0590 31942TIP3 OH257334 5.135 6.725 3.599 -0.0833 0.3518 0.1237 31942TIP3 H157335 5.168 6.716 3.509 1.1328 -0.9354 0.6649 31942TIP3 H257336 5.201 6.779 3.643 -0.3528 0.4547 0.4013 31943TIP3 OH257337 4.167 3.145 0.108 0.1280 -0.4123 0.0921 31943TIP3 H157338 4.130 3.149 0.196 0.8533 -1.4654 0.4490 31943TIP3 H257339 4.119 3.213 0.060 -4.0295 -3.0906 -0.1139 31944TIP3 OH257340 8.079 4.673 1.698 0.0592 0.3313 0.1799 31944TIP3 H157341 8.075 4.704 1.789 1.5304 1.4221 -0.0895 31944TIP3 H257342 8.010 4.722 1.653 -0.1453 0.3817 0.5411 31945TIP3 OH257343 5.302 6.922 1.743 0.4490 0.3650 -0.6485 31945TIP3 H157344 5.286 6.864 1.818 -0.0568 0.3124 -0.7929 31945TIP3 H257345 5.397 6.918 1.730 0.6303 0.8651 0.3789 31946TIP3 OH257346 2.737 8.355 1.216 0.4099 -0.1068 -0.1159 31946TIP3 H157347 2.678 8.315 1.280 1.4735 -0.0727 0.9225 31946TIP3 H257348 2.774 8.282 1.167 -0.1064 -0.1625 -0.4252 31947TIP3 OH257349 0.278 0.780 9.965 0.5349 -0.2238 -0.2259 31947TIP3 H157350 0.239 0.720 10.029 0.6546 0.2881 0.3433 31947TIP3 H257351 0.324 0.845 10.019 2.1940 -0.8047 -0.8704 31948TIP3 OH257352 11.148 2.218 1.019 0.1671 0.1354 -0.0105 31948TIP3 H157353 11.104 2.149 1.068 -0.8654 1.2233 0.6524 31948TIP3 H257354 11.093 2.231 0.942 0.0883 0.5513 0.1151 31949TIP3 OH257355 11.479 2.076 7.722 -0.3375 0.2393 -0.0001 31949TIP3 H157356 11.408 2.091 7.785 -1.0755 1.6690 -1.1092 31949TIP3 H257357 11.464 2.140 7.653 2.1901 0.7501 -0.1791 31950TIP3 OH257358 0.125 11.115 3.436 -0.5076 0.1414 -0.0482 31950TIP3 H157359 0.072 11.037 3.425 -1.5287 0.8336 -0.1271 31950TIP3 H257360 0.199 11.103 3.377 -0.3601 -1.0057 0.3548 31951TIP3 OH257361 7.544 11.178 10.534 -0.4626 -0.1336 0.4801 31951TIP3 H157362 7.486 11.121 10.484 -1.8017 1.4214 0.1867 31951TIP3 H257363 7.495 11.196 10.615 0.7064 -0.7977 1.3612 31952TIP3 OH257364 11.285 0.589 8.149 0.4503 0.5814 -0.0332 31952TIP3 H157365 11.375 0.555 8.145 -0.0700 -0.8973 0.3081 31952TIP3 H257366 11.266 0.616 8.059 1.0792 0.5101 -0.1944 31953TIP3 OH257367 10.218 5.364 10.845 -0.3779 0.2213 0.1171 31953TIP3 H157368 10.272 5.285 10.851 -0.8726 -0.2314 -1.0644 31953TIP3 H257369 10.260 5.427 10.903 0.1287 -0.8551 0.9380 31954TIP3 OH257370 1.686 7.180 1.191 -0.6348 -0.0228 -0.1973 31954TIP3 H157371 1.686 7.219 1.278 0.1652 0.0701 -0.2368 31954TIP3 H257372 1.754 7.113 1.194 0.7269 1.2454 -1.2954 31955TIP3 OH257373 6.370 1.441 9.523 -0.0235 0.1762 0.0295 31955TIP3 H157374 6.288 1.489 9.531 -0.2210 0.7306 -3.5896 31955TIP3 H257375 6.438 1.508 9.528 0.0261 0.1272 0.0100 31956TIP3 OH257376 10.088 0.604 2.474 0.2462 -0.0326 0.0585 31956TIP3 H157377 10.108 0.678 2.417 1.0104 -0.7836 -0.6892 31956TIP3 H257378 10.114 0.633 2.562 0.7173 0.5139 -0.2560 31957TIP3 OH257379 4.438 0.542 9.561 -0.1197 -0.2715 -0.0172 31957TIP3 H157380 4.365 0.517 9.503 0.0525 -0.2776 -0.2325 31957TIP3 H257381 4.397 0.553 9.647 -0.7769 1.7568 -0.5174 31958TIP3 OH257382 0.967 9.975 7.993 -0.1329 0.0933 -0.5747 31958TIP3 H157383 0.972 9.978 8.089 -4.6780 5.1200 -0.0078 31958TIP3 H257384 1.035 10.035 7.964 0.7340 -0.8361 -0.5270 31959TIP3 OH257385 3.370 4.218 2.378 0.5126 0.2849 -0.2240 31959TIP3 H157386 3.457 4.179 2.394 -0.2536 -1.1070 0.8678 31959TIP3 H257387 3.347 4.190 2.290 0.1350 -1.5556 0.4066 31960TIP3 OH257388 8.740 3.871 3.461 0.2054 -0.3248 0.3196 31960TIP3 H157389 8.705 3.883 3.373 2.2642 -0.3030 -0.5379 31960TIP3 H257390 8.662 3.864 3.517 -1.1369 0.2685 -1.3964 31961TIP3 OH257391 7.780 7.689 8.209 0.6021 -0.0237 -0.2067 31961TIP3 H157392 7.796 7.673 8.116 0.2732 -0.7567 -0.1450 31961TIP3 H257393 7.701 7.743 8.211 0.1687 -0.6456 -0.3288 31962TIP3 OH257394 8.353 0.758 10.305 0.6215 0.1171 -0.0890 31962TIP3 H157395 8.436 0.711 10.314 -0.5337 -2.0830 -0.0298 31962TIP3 H257396 8.307 0.741 10.387 -0.0068 1.0800 -0.2251 31963TIP3 OH257397 7.839 4.261 0.637 0.4194 -0.0317 -0.9253 31963TIP3 H157398 7.853 4.176 0.597 0.4225 0.9275 -3.0832 31963TIP3 H257399 7.926 4.302 0.636 0.0596 0.7449 -1.7873 31964TIP3 OH257400 11.319 8.161 9.362 -0.2674 0.2883 -0.2214 31964TIP3 H157401 11.376 8.105 9.415 -1.2991 0.3510 0.9930 31964TIP3 H257402 11.355 8.155 9.274 0.8374 -0.6916 0.2715 31965TIP3 OH257403 4.040 3.086 10.679 0.3016 0.4481 -0.4471 31965TIP3 H157404 3.967 3.065 10.738 1.2646 -1.3165 0.2020 31965TIP3 H257405 4.089 3.153 10.726 1.7978 -1.8482 1.5486 31966TIP3 OH257406 1.355 1.881 1.721 -0.0751 0.0592 -0.2318 31966TIP3 H157407 1.415 1.815 1.755 -0.9003 0.5085 2.3018 31966TIP3 H257408 1.325 1.846 1.637 1.4514 -1.5347 -0.1622 31967TIP3 OH257409 1.780 4.560 10.181 0.4804 -0.4551 -0.2441 31967TIP3 H157410 1.743 4.520 10.260 -1.6524 0.5069 -0.6680 31967TIP3 H257411 1.870 4.581 10.204 -0.4003 0.8504 2.3516 31968TIP3 OH257412 1.327 6.876 7.257 0.0429 -1.0883 -0.4292 31968TIP3 H157413 1.337 6.965 7.290 1.1189 -1.0482 -0.8461 31968TIP3 H257414 1.234 6.870 7.234 -0.0172 -0.0406 -0.5187 31969TIP3 OH257415 9.314 11.813 9.370 0.2885 0.7958 0.3576 31969TIP3 H157416 9.308 11.720 9.392 0.0984 0.8508 0.5423 31969TIP3 H257417 9.223 11.843 9.369 0.3033 0.8314 -0.3405 31970TIP3 OH257418 10.538 3.708 8.143 0.4033 -0.1177 0.0177 31970TIP3 H157419 10.602 3.664 8.088 -0.1804 -1.3315 0.2758 31970TIP3 H257420 10.511 3.784 8.092 -0.0783 -1.1854 -1.3894 31971TIP3 OH257421 1.687 10.236 1.891 0.0213 0.4224 -0.2262 31971TIP3 H157422 1.673 10.271 1.978 -1.2382 -0.0054 -0.2341 31971TIP3 H257423 1.780 10.212 1.889 -0.1586 -0.5940 1.3962 31972TIP3 OH257424 8.371 1.576 9.811 -0.0086 -0.3855 0.0689 31972TIP3 H157425 8.310 1.503 9.814 0.6672 -1.0289 -1.0689 31972TIP3 H257426 8.409 1.572 9.723 1.1806 0.3829 0.5169 31973TIP3 OH257427 5.800 9.285 7.856 0.1079 -0.2824 0.2296 31973TIP3 H157428 5.849 9.218 7.905 -1.1698 0.1922 2.2682 31973TIP3 H257429 5.862 9.358 7.848 1.2990 -1.3725 -1.4674 31974TIP3 OH257430 0.333 4.279 10.358 -0.2782 -0.5332 -0.3635 31974TIP3 H157431 0.289 4.196 10.376 2.1268 -1.8366 -0.0994 31974TIP3 H257432 0.425 4.256 10.348 0.4589 2.0993 -0.4557 31975TIP3 OH257433 10.172 12.022 8.383 0.7196 -0.2422 0.0008 31975TIP3 H157434 10.181 12.114 8.406 0.0545 0.1738 -1.3020 31975TIP3 H257435 10.092 11.993 8.427 1.7616 -0.6663 1.7181 31976TIP3 OH257436 3.122 10.746 7.295 -0.4515 0.1249 0.9340 31976TIP3 H157437 3.151 10.663 7.258 -0.5736 1.1363 -1.6476 31976TIP3 H257438 3.203 10.791 7.319 -0.3302 -0.2299 1.2037 31977TIP3 OH257439 7.312 0.500 0.894 -0.4581 0.2164 -0.3808 31977TIP3 H157440 7.342 0.591 0.882 2.3466 -0.5890 -0.1416 31977TIP3 H257441 7.287 0.495 0.986 -1.3077 0.8932 -0.5579 31978TIP3 OH257442 7.041 10.387 0.858 0.1147 -0.2201 0.8124 31978TIP3 H157443 7.114 10.442 0.887 -0.1022 -0.2298 1.4022 31978TIP3 H257444 7.005 10.351 0.939 0.0532 -0.9807 0.4498 31979TIP3 OH257445 11.090 9.062 1.790 -0.1461 0.1110 0.3937 31979TIP3 H157446 11.041 8.981 1.779 -1.3302 0.7614 0.7552 31979TIP3 H257447 11.138 9.072 1.707 -0.3173 -0.7335 0.1852 31980TIP3 OH257448 8.652 6.068 0.609 -0.2203 -0.3554 0.5321 31980TIP3 H157449 8.643 6.052 0.515 -1.4090 -2.6325 0.9534 31980TIP3 H257450 8.724 6.130 0.617 0.9067 -1.2716 -1.8092 31981TIP3 OH257451 3.605 6.839 1.166 0.2687 -0.4707 0.1086 31981TIP3 H157452 3.630 6.931 1.178 -0.7225 -0.3882 2.0791 31981TIP3 H257453 3.518 6.843 1.126 0.1147 -0.5306 0.4329 31982TIP3 OH257454 4.506 0.787 8.456 0.9168 0.1975 -0.1973 31982TIP3 H157455 4.449 0.787 8.533 1.5197 -0.8002 0.2713 31982TIP3 H257456 4.467 0.724 8.397 1.2735 -0.1485 -0.0693 31983TIP3 OH257457 10.228 1.217 2.007 0.0191 -0.7606 0.4898 31983TIP3 H157458 10.192 1.243 2.092 0.4310 4.5322 -0.5637 31983TIP3 H257459 10.323 1.230 2.017 0.0846 -0.2029 -0.6653 31984TIP3 OH257460 9.816 10.073 8.377 -0.3379 -0.1651 -0.1082 31984TIP3 H157461 9.830 10.007 8.309 -0.1614 0.6709 -0.9116 31984TIP3 H257462 9.873 10.146 8.352 3.0718 -1.3729 3.2369 31985TIP3 OH257463 5.420 0.169 2.598 -0.0455 -0.1394 0.0908 31985TIP3 H157464 5.497 0.174 2.541 -0.0733 -1.4857 -0.1068 31985TIP3 H257465 5.445 0.106 2.666 -0.6925 0.0161 0.4775 31986TIP3 OH257466 8.092 11.939 9.150 0.5621 0.3959 -0.4777 31986TIP3 H157467 8.086 11.890 9.232 2.9996 0.0449 -0.4145 31986TIP3 H257468 8.004 11.972 9.135 0.0825 0.7372 2.4304 31987TIP3 OH257469 10.875 0.905 9.927 -0.4123 0.4180 0.6785 31987TIP3 H157470 10.880 0.975 9.862 -0.7215 -0.3816 -0.2319 31987TIP3 H257471 10.825 0.944 9.999 -1.1571 0.9321 -0.0883 31988TIP3 OH257472 12.154 10.351 11.007 -0.2937 -0.0304 0.4842 31988TIP3 H157473 0.056 10.321 11.064 0.4863 -0.0530 -0.4628 31988TIP3 H257474 12.146 10.445 11.025 0.6543 0.1677 -0.1105 31989TIP3 OH257475 3.671 6.824 8.137 -0.0983 0.1760 0.0122 31989TIP3 H157476 3.748 6.863 8.095 -0.5175 0.9545 -0.0608 31989TIP3 H257477 3.682 6.842 8.230 -0.3543 0.5905 -0.0351 31990TIP3 OH257478 10.450 4.765 1.423 -0.3203 0.2393 0.0043 31990TIP3 H157479 10.415 4.842 1.466 -0.5545 0.9629 -1.4327 31990TIP3 H257480 10.396 4.754 1.345 0.4215 -0.7149 -0.3979 31991TIP3 OH257481 1.006 7.948 7.945 0.0475 -0.2309 0.1567 31991TIP3 H157482 1.098 7.947 7.971 -0.4612 -0.8852 2.1436 31991TIP3 H257483 0.958 7.955 8.028 -1.7015 0.2606 -0.8347 31992TIP3 OH257484 4.164 0.270 1.202 0.3566 -0.3273 -0.5660 31992TIP3 H157485 4.252 0.293 1.231 0.2439 -1.0492 0.3919 31992TIP3 H257486 4.106 0.317 1.262 0.0059 1.6981 -2.3462 31993TIP3 OH257487 10.523 9.324 9.100 -0.4700 -0.0170 0.5071 31993TIP3 H157488 10.496 9.276 9.022 1.1636 0.3649 -0.3305 31993TIP3 H257489 10.448 9.316 9.160 -2.6330 1.3877 -1.8167 31994TIP3 OH257490 0.771 1.819 9.097 -0.6045 -0.9563 -0.1794 31994TIP3 H157491 0.803 1.750 9.040 0.4853 -0.6725 0.0600 31994TIP3 H257492 0.792 1.788 9.186 3.0231 1.0616 -0.1397 31995TIP3 OH257493 7.158 0.582 8.158 -0.1783 -0.4251 0.2078 31995TIP3 H157494 7.241 0.555 8.118 -0.3850 -1.1666 0.2743 31995TIP3 H257495 7.091 0.532 8.113 -0.6285 0.3468 -0.0109 31996TIP3 OH257496 1.314 0.248 7.462 -0.2577 0.0960 -0.3017 31996TIP3 H157497 1.247 0.204 7.410 -0.5024 -1.1964 1.0307 31996TIP3 H257498 1.283 0.243 7.552 0.3899 1.8391 0.0637 31997TIP3 OH257499 1.208 6.569 1.554 0.1133 -0.1613 -0.0283 31997TIP3 H157500 1.140 6.624 1.595 -0.3369 -1.0362 0.4172 31997TIP3 H257501 1.160 6.495 1.518 0.7687 -0.4733 -0.2639 31998TIP3 OH257502 1.833 8.513 9.785 0.3636 0.2152 0.6404 31998TIP3 H157503 1.790 8.478 9.863 0.8122 0.8638 1.1935 31998TIP3 H257504 1.880 8.591 9.816 -0.2244 1.0468 -0.4479 31999TIP3 OH257505 9.310 9.306 8.948 -0.7149 0.2852 -0.6731 31999TIP3 H157506 9.352 9.220 8.950 0.2764 0.6643 -2.4383 31999TIP3 H257507 9.383 9.368 8.940 -1.4529 1.2187 -0.3759 32000TIP3 OH257508 3.716 11.656 1.721 0.5720 0.6369 0.1999 32000TIP3 H157509 3.663 11.727 1.685 -0.0972 0.2826 0.4750 32000TIP3 H257510 3.727 11.679 1.813 -2.2222 -1.0651 1.1002 32001TIP3 OH257511 10.525 8.770 2.822 -0.3868 0.9376 -0.4236 32001TIP3 H157512 10.455 8.809 2.875 0.0263 1.1622 -0.0396 32001TIP3 H257513 10.605 8.806 2.858 0.0571 -0.7453 0.3472 32002TIP3 OH257514 7.855 11.382 10.731 -0.1569 -0.5053 -0.2312 32002TIP3 H157515 7.779 11.434 10.706 1.0461 2.1881 1.2778 32002TIP3 H257516 7.908 11.378 10.652 -1.0468 -0.9565 -0.8279 32003TIP3 OH257517 2.723 8.090 9.471 0.2897 0.4321 -0.1148 32003TIP3 H157518 2.719 8.143 9.391 -2.9894 -1.0308 -1.1059 32003TIP3 H257519 2.684 8.146 9.539 -2.3243 -0.1977 -0.9599 32004TIP3 OH257520 1.859 6.695 9.544 0.4358 -0.5216 0.1851 32004TIP3 H157521 1.863 6.630 9.614 0.1919 -1.6465 -0.8276 32004TIP3 H257522 1.790 6.756 9.572 -0.5584 -1.6773 0.3234 32005TIP3 OH257523 7.129 4.216 9.459 -0.2161 0.0186 -0.0558 32005TIP3 H157524 7.194 4.199 9.528 0.3039 -2.3432 -1.0307 32005TIP3 H257525 7.161 4.295 9.415 0.5024 0.4310 1.1519 32006TIP3 OH257526 10.640 0.245 1.408 0.2893 0.5633 0.0714 32006TIP3 H157527 10.591 0.201 1.477 0.7321 -0.4364 -0.2429 32006TIP3 H257528 10.731 0.245 1.437 0.6834 -0.9746 -1.0333 32007TIP3 OH257529 7.951 0.882 2.890 -0.3339 0.3838 0.1674 32007TIP3 H157530 7.888 0.812 2.907 0.3780 -0.4782 -0.6024 32007TIP3 H257531 8.035 0.843 2.915 -0.2331 2.1526 3.0431 32008TIP3 OH257532 5.535 9.299 7.719 -0.4145 -0.2931 -0.1275 32008TIP3 H157533 5.610 9.348 7.754 0.3894 -0.2248 -1.8184 32008TIP3 H257534 5.559 9.207 7.730 -1.2095 -0.3343 1.5684 32009TIP3 OH257535 9.349 9.834 10.278 -0.7591 0.5344 0.6038 32009TIP3 H157536 9.305 9.824 10.194 2.5830 -0.2312 -1.2477 32009TIP3 H257537 9.345 9.748 10.318 0.0134 0.1292 -0.1408 32010TIP3 OH257538 9.653 1.674 0.269 -0.2777 -0.3465 -0.2680 32010TIP3 H157539 9.694 1.595 0.235 1.5984 0.8570 -0.9714 32010TIP3 H257540 9.560 1.652 0.278 0.0979 -2.4031 -1.0251 32011TIP3 OH257541 10.775 8.159 7.249 0.6874 0.3917 0.2026 32011TIP3 H157542 10.814 8.169 7.336 1.5124 0.4357 -0.1691 32011TIP3 H257543 10.849 8.155 7.189 0.2420 -1.6258 -0.3186 32012TIP3 OH257544 3.120 3.009 1.524 -0.3458 -0.6583 -0.0986 32012TIP3 H157545 3.029 3.027 1.500 0.0482 1.8833 0.0625 32012TIP3 H257546 3.146 2.937 1.466 -2.6534 -2.0198 0.4282 32013TIP3 OH257547 10.183 8.121 1.600 0.6271 0.3188 -0.3436 32013TIP3 H157548 10.273 8.152 1.612 0.3581 1.8912 -1.9687 32013TIP3 H257549 10.163 8.075 1.682 2.1385 1.8305 0.9752 32014TIP3 OH257550 11.959 1.756 2.653 0.0006 -0.2333 -0.0407 32014TIP3 H157551 12.004 1.749 2.737 1.0105 1.2203 -0.4276 32014TIP3 H257552 12.028 1.779 2.591 -0.5626 -2.0526 -1.4546 32015TIP3 OH257553 5.022 7.035 10.291 -0.1483 -0.1333 -0.2914 32015TIP3 H157554 4.971 7.098 10.341 -1.3346 -0.5010 -1.0084 32015TIP3 H257555 4.962 7.002 10.224 0.8192 -1.0928 -0.7250 32016TIP3 OH257556 8.740 1.597 2.940 0.8386 -0.1994 -0.5601 32016TIP3 H157557 8.708 1.685 2.920 2.4757 0.6759 0.4002 32016TIP3 H257558 8.818 1.612 2.994 1.6114 -2.2291 -1.0194 32017TIP3 OH257559 1.436 10.119 3.169 -0.2995 -0.2303 -0.2646 32017TIP3 H157560 1.450 10.210 3.196 0.1264 0.1278 -1.6126 32017TIP3 H257561 1.516 10.074 3.197 -0.1021 0.0113 -0.4302 32018TIP3 OH257562 11.774 7.520 8.808 -0.4988 0.4226 0.3501 32018TIP3 H157563 11.696 7.464 8.803 0.5857 -1.0652 -2.1210 32018TIP3 H257564 11.774 7.569 8.726 1.7562 -0.5520 -0.3159 32019TIP3 OH257565 4.196 7.387 8.765 0.1330 -0.3084 0.0508 32019TIP3 H157566 4.172 7.297 8.740 1.9751 -0.4541 -1.4425 32019TIP3 H257567 4.112 7.432 8.773 -0.8478 -2.1363 0.8605 32020TIP3 OH257568 9.547 4.026 1.198 0.0786 0.0964 0.1965 32020TIP3 H157569 9.485 4.098 1.193 0.7369 0.6275 -0.6813 32020TIP3 H257570 9.626 4.065 1.235 0.6798 0.0128 -0.9591 32021TIP3 OH257571 9.608 9.003 8.026 0.6285 -0.2468 -0.4295 32021TIP3 H157572 9.589 8.942 8.097 0.9252 -0.5645 -0.6191 32021TIP3 H257573 9.684 9.054 8.057 0.3902 0.0190 -0.2771 32022TIP3 OH257574 0.779 10.619 10.712 0.4901 -0.0807 -0.4099 32022TIP3 H157575 0.835 10.583 10.781 -0.5130 0.1740 0.5583 32022TIP3 H257576 0.793 10.561 10.637 -1.9703 -3.3769 1.4109 32023TIP3 OH257577 10.927 8.290 9.063 0.6377 -0.0451 -0.3766 32023TIP3 H157578 10.868 8.329 9.128 -0.3942 1.0490 -1.8924 32023TIP3 H257579 10.901 8.198 9.059 -0.6924 0.3252 -0.6915 32024TIP3 OH257580 7.167 0.127 1.971 -0.0167 -0.1949 0.3936 32024TIP3 H157581 7.216 0.087 1.899 -1.7662 -0.2687 -0.8107 32024TIP3 H257582 7.234 0.169 2.025 1.6918 -2.7328 0.4599 32025TIP3 OH257583 6.721 2.544 8.784 -0.2472 0.1157 -0.1895 32025TIP3 H157584 6.669 2.490 8.844 -0.3767 2.3016 1.8121 32025TIP3 H257585 6.805 2.554 8.827 -0.3191 1.6868 -0.3326 32026TIP3 OH257586 12.089 10.149 8.241 0.2475 -0.1059 -0.1713 32026TIP3 H157587 12.049 10.084 8.183 1.2634 -0.8352 -0.0633 32026TIP3 H257588 12.049 10.232 8.214 -0.0288 -0.5746 -1.2478 32027TIP3 OH257589 3.351 5.467 10.186 -0.1544 -0.1522 0.1667 32027TIP3 H157590 3.386 5.487 10.099 3.5908 0.2663 1.6012 32027TIP3 H257591 3.326 5.375 10.181 -0.9002 0.0938 -1.5472 32028TIP3 OH257592 7.653 6.769 1.449 0.2983 -0.1905 -0.0779 32028TIP3 H157593 7.616 6.815 1.373 2.5697 0.8414 -0.6380 32028TIP3 H257594 7.577 6.751 1.505 -1.2704 0.1723 -1.9687 32029TIP3 OH257595 3.509 9.899 9.776 -0.5909 0.1805 -0.0207 32029TIP3 H157596 3.499 9.941 9.861 -2.1820 0.4242 -0.2912 32029TIP3 H257597 3.424 9.911 9.733 -0.6521 -2.0895 -0.6639 32030TIP3 OH257598 1.861 7.838 1.028 -0.2229 0.0737 -0.3264 32030TIP3 H157599 1.857 7.927 0.992 -1.6973 0.7774 1.4486 32030TIP3 H257600 1.948 7.832 1.068 0.5344 0.0878 -1.8901 32031TIP3 OH257601 5.423 3.383 2.046 -0.3562 -0.2281 -0.6619 32031TIP3 H157602 5.376 3.300 2.041 -1.0109 0.1460 -0.8550 32031TIP3 H257603 5.374 3.434 2.110 -0.3155 0.2320 -0.9948 32032TIP3 OH257604 4.977 8.623 2.060 -0.0956 0.2799 -0.1778 32032TIP3 H157605 5.048 8.573 2.101 -1.6855 -1.5210 0.5137 32032TIP3 H257606 4.929 8.558 2.009 -1.6667 1.2999 -0.0658 32033TIP3 OH257607 9.911 3.471 1.726 -0.5203 0.9597 0.1908 32033TIP3 H157608 9.824 3.471 1.767 -1.0169 -0.7667 -0.7365 32033TIP3 H257609 9.934 3.378 1.722 1.1756 1.3650 -0.0120 32034TIP3 OH257610 8.913 10.527 3.423 0.2166 -0.4549 -0.2985 32034TIP3 H157611 8.929 10.586 3.497 1.4700 -0.0677 -0.8558 32034TIP3 H257612 8.824 10.496 3.437 0.8264 -1.3536 2.0528 32035TIP3 OH257613 4.405 5.425 3.852 -0.5627 -0.7728 0.3032 32035TIP3 H157614 4.336 5.483 3.883 0.0247 -0.0455 0.2686 32035TIP3 H257615 4.434 5.378 3.931 -0.7703 -0.7456 0.3975 32036TIP3 OH257616 9.484 5.709 0.503 0.1842 -0.0138 0.0398 32036TIP3 H157617 9.545 5.642 0.472 1.0616 1.6678 -2.0740 32036TIP3 H257618 9.400 5.664 0.506 0.6099 -1.0753 -1.9904 32037TIP3 OH257619 4.904 5.204 2.579 -0.5750 -0.0314 -0.0921 32037TIP3 H157620 4.815 5.217 2.610 0.0097 0.5991 1.4065 32037TIP3 H257621 4.947 5.289 2.593 0.2359 -0.2892 -0.8869 32038TIP3 OH257622 8.418 9.524 1.844 -0.0434 -0.2879 0.9215 32038TIP3 H157623 8.437 9.519 1.938 -0.3030 1.6908 1.1332 32038TIP3 H257624 8.501 9.548 1.804 0.2246 -1.7761 0.5271 32039TIP3 OH257625 10.973 4.808 0.713 0.2389 0.1201 -0.0607 32039TIP3 H157626 11.029 4.754 0.658 0.4711 -0.7422 0.9975 32039TIP3 H257627 10.896 4.826 0.658 0.7216 -0.2157 -0.8689 32040TIP3 OH257628 4.218 7.627 2.500 -0.0836 0.6275 -0.2109 32040TIP3 H157629 4.296 7.661 2.458 0.4128 0.8955 0.8820 32040TIP3 H257630 4.210 7.678 2.581 -0.7499 -0.1586 0.2425 32041TIP3 OH257631 7.517 4.914 8.293 -0.1353 -0.5480 -0.2008 32041TIP3 H157632 7.602 4.888 8.330 0.5677 -0.6589 -1.8046 32041TIP3 H257633 7.454 4.893 8.362 1.2880 1.1628 1.7368 32042TIP3 OH257634 5.066 7.066 0.866 0.0366 -0.9504 0.1609 32042TIP3 H157635 5.152 7.082 0.906 0.0713 -2.5503 0.8227 32042TIP3 H257636 5.007 7.126 0.910 0.9438 0.7895 -0.9036 32043TIP3 OH257637 6.484 11.757 1.111 0.1147 0.2074 -0.0099 32043TIP3 H157638 6.571 11.723 1.131 -0.0960 0.1766 0.9144 32043TIP3 H257639 6.478 11.755 1.016 0.5214 -1.3077 -0.0196 32044TIP3 OH257640 5.607 5.021 8.962 0.3783 0.2359 0.6917 32044TIP3 H157641 5.650 5.074 9.029 -0.3522 0.9952 0.5750 32044TIP3 H257642 5.513 5.030 8.980 0.2164 -0.5696 0.3228 32045TIP3 OH257643 7.933 7.989 8.588 0.3914 0.3624 -0.5692 32045TIP3 H157644 8.020 7.954 8.604 -0.1176 -0.9831 -0.6797 32045TIP3 H257645 7.909 7.957 8.501 0.0384 1.2771 -0.8295 32046TIP3 OH257646 9.930 10.066 2.318 0.4053 -0.0008 -0.1101 32046TIP3 H157647 9.868 10.071 2.391 -1.4897 0.4094 -1.6795 32046TIP3 H257648 10.011 10.034 2.359 -0.6762 -0.1692 2.0945 32047TIP3 OH257649 1.692 10.105 10.222 0.0610 0.0605 -0.3960 32047TIP3 H157650 1.714 10.130 10.133 -0.7252 -1.1775 -0.9623 32047TIP3 H257651 1.600 10.078 10.218 0.9463 -3.4235 -0.0058 32048TIP3 OH257652 7.954 0.314 1.572 0.3035 0.9005 -0.5041 32048TIP3 H157653 8.024 0.250 1.585 0.4855 1.2658 0.3293 32048TIP3 H257654 7.997 0.399 1.585 0.0233 1.1978 -1.4204 32049TIP3 OH257655 5.771 0.429 0.341 -0.0820 0.0524 0.1049 32049TIP3 H157656 5.834 0.358 0.334 2.0434 1.9138 -0.8917 32049TIP3 H257657 5.818 0.499 0.387 -2.1429 0.7958 1.2103 32050TIP3 OH257658 2.058 11.729 2.590 -0.0982 0.0428 0.7244 32050TIP3 H157659 1.967 11.716 2.561 0.2932 -0.8011 -0.1634 32050TIP3 H257660 2.078 11.819 2.566 0.3713 -0.7526 -2.1630 32051TIP3 OH257661 8.532 11.195 2.154 -0.5426 0.0775 0.2175 32051TIP3 H157662 8.461 11.245 2.193 -1.3855 -0.7309 -0.2448 32051TIP3 H257663 8.496 11.108 2.140 0.7891 -0.5874 0.7166 32052TIP3 OH257664 12.138 11.199 1.911 0.0604 -0.2475 0.0255 32052TIP3 H157665 12.155 11.163 1.998 -0.6527 -0.1808 0.1942 32052TIP3 H257666 12.046 11.178 1.894 -0.5104 1.8691 0.3124 32053TIP3 OH257667 6.100 2.300 2.100 -0.0596 0.1780 -0.0340 32053TIP3 H157668 6.064 2.290 2.012 0.7719 1.6713 -0.5580 32053TIP3 H257669 6.023 2.308 2.157 -0.6771 -2.6117 -0.3090 32054TIP3 OH257670 1.436 9.270 8.689 -0.0786 -0.1178 0.7818 32054TIP3 H157671 1.505 9.214 8.725 2.4781 1.0257 -1.9531 32054TIP3 H257672 1.392 9.215 8.625 0.0884 -0.0524 0.6097 32055TIP3 OH257673 2.692 6.852 8.222 -0.3496 -0.0435 0.0332 32055TIP3 H157674 2.657 6.940 8.208 -2.4526 -0.3868 2.3168 32055TIP3 H257675 2.712 6.849 8.316 2.2783 -1.1883 -0.4870 32056TIP3 OH257676 10.700 6.054 2.426 -0.3445 0.0383 -0.1108 32056TIP3 H157677 10.775 6.105 2.396 0.4276 -1.2871 -0.5287 32056TIP3 H257678 10.725 6.023 2.513 -0.7478 0.2726 0.0889 32057TIP3 OH257679 8.997 3.843 2.339 -1.1541 0.0499 -0.1080 32057TIP3 H157680 9.069 3.859 2.278 -2.5308 0.9963 -1.5838 32057TIP3 H257681 9.000 3.917 2.400 -1.3060 0.4902 -0.6261 32058TIP3 OH257682 12.023 10.639 0.413 0.7359 0.2218 -0.5178 32058TIP3 H157683 11.974 10.611 0.490 1.0299 -1.2694 -0.8275 32058TIP3 H257684 11.964 10.621 0.340 0.3704 1.8348 -0.6537 32059TIP3 OH257685 11.518 1.434 0.110 -0.4277 -0.6415 -0.3771 32059TIP3 H157686 11.451 1.448 0.177 -0.1364 0.2828 -0.2608 32059TIP3 H257687 11.511 1.511 0.053 1.0610 -0.1263 0.0948 32060TIP3 OH257688 5.358 5.401 1.294 0.3363 0.5123 -0.0347 32060TIP3 H157689 5.302 5.324 1.284 1.2763 0.0370 -2.2685 32060TIP3 H257690 5.298 5.476 1.290 -0.3330 -0.0378 -0.3956 32061TIP3 OH257691 3.780 11.068 8.951 -0.1696 0.0790 -0.1876 32061TIP3 H157692 3.785 11.002 8.882 -2.1218 2.1689 -2.5499 32061TIP3 H257693 3.869 11.105 8.955 1.0009 -2.6742 1.3198 32062TIP3 OH257694 3.902 10.882 0.688 0.0859 0.3054 -0.3267 32062TIP3 H157695 3.910 10.973 0.716 -0.7098 0.4358 -0.5030 32062TIP3 H257696 3.958 10.833 0.748 0.5654 0.9206 -0.2726 32063TIP3 OH257697 10.484 11.931 2.211 -0.0138 0.2081 0.8173 32063TIP3 H157698 10.478 11.912 2.117 -0.5301 0.8743 0.7115 32063TIP3 H257699 10.562 11.986 2.219 0.2861 -0.2117 0.8474 32064TIP3 OH257700 5.408 4.662 8.016 -0.5495 0.1765 -0.4524 32064TIP3 H157701 5.320 4.663 8.053 0.4076 0.7145 2.0160 32064TIP3 H257702 5.464 4.636 8.089 1.4401 0.7737 -1.6962 32065TIP3 OH257703 6.339 5.312 8.897 0.2405 -0.2404 0.5099 32065TIP3 H157704 6.297 5.239 8.943 -0.1625 -0.4828 -0.2221 32065TIP3 H257705 6.433 5.295 8.905 0.1823 -0.2735 1.2388 32066TIP3 OH257706 1.315 3.581 8.054 0.3619 -0.2036 0.0551 32066TIP3 H157707 1.276 3.595 7.968 -0.6347 -2.7430 -0.0077 32066TIP3 H257708 1.373 3.656 8.068 1.5859 -0.3691 -3.3938 32067TIP3 OH257709 7.186 8.910 1.379 0.8850 -0.2056 0.2117 32067TIP3 H157710 7.162 8.926 1.470 -0.6779 -2.7626 0.3591 32067TIP3 H257711 7.103 8.902 1.333 1.6396 0.1587 -1.2707 32068TIP3 OH257712 6.406 0.240 2.551 -0.6588 0.2322 0.4841 32068TIP3 H157713 6.345 0.166 2.548 -1.1718 0.6765 -1.2294 32068TIP3 H257714 6.482 0.212 2.501 -1.1457 1.0579 -0.7894 32069TIP3 OH257715 9.764 2.156 2.075 0.3623 0.1439 -0.4047 32069TIP3 H157716 9.672 2.137 2.058 -0.0886 0.6758 1.2113 32069TIP3 H257717 9.801 2.177 1.990 -0.8791 -0.5980 -1.1511 32070TIP3 OH257718 10.942 4.255 2.554 -0.3911 -0.0278 0.2340 32070TIP3 H157719 10.874 4.317 2.580 -1.1169 -1.0333 0.7404 32070TIP3 H257720 10.963 4.207 2.634 -0.3273 -0.9190 -0.3133 32071TIP3 OH257721 6.746 7.016 0.273 -0.0098 0.3713 -0.5824 32071TIP3 H157722 6.738 6.966 0.355 -1.7569 0.8036 -0.4539 32071TIP3 H257723 6.838 7.043 0.270 0.0402 0.5493 1.3578 32072TIP3 OH257724 1.371 9.888 1.134 0.0065 -0.8012 -0.2260 32072TIP3 H157725 1.325 9.834 1.198 0.3124 -0.9306 -0.1112 32072TIP3 H257726 1.429 9.943 1.188 0.9683 -1.5789 -0.4462 32073TIP3 OH257727 5.222 0.834 0.801 -0.3156 0.3761 0.2065 32073TIP3 H157728 5.210 0.741 0.818 0.4384 0.2973 0.3024 32073TIP3 H257729 5.303 0.840 0.751 -0.0430 1.0309 0.7063 32074TIP3 OH257730 9.484 1.289 2.126 -0.0252 0.5334 -0.1321 32074TIP3 H157731 9.574 1.314 2.106 0.5018 -1.1604 -0.0837 32074TIP3 H257732 9.491 1.239 2.208 -0.8052 -0.6922 -0.7790 32075TIP3 OH257733 1.368 11.204 4.093 0.0233 -0.0207 -0.0177 32075TIP3 H157734 1.275 11.210 4.069 0.1433 2.5340 -0.1150 32075TIP3 H257735 1.400 11.127 4.046 -1.7416 -0.1814 -1.0484 32076TIP3 OH257736 4.939 0.547 1.599 0.6596 -0.2717 0.3165 32076TIP3 H157737 4.925 0.459 1.635 -0.8556 -0.0378 0.3752 32076TIP3 H257738 5.027 0.545 1.563 1.7685 -0.9359 2.8393 32077TIP3 OH257739 6.424 8.404 10.759 -0.2676 -0.2106 0.0012 32077TIP3 H157740 6.476 8.484 10.747 -1.5822 0.9274 1.4045 32077TIP3 H257741 6.334 8.432 10.745 -0.7760 -1.3917 0.7958 32078TIP3 OH257742 11.447 8.038 1.799 -0.0782 0.0887 0.3711 32078TIP3 H157743 11.543 8.035 1.798 -0.0565 0.3432 -1.3906 32078TIP3 H257744 11.420 7.953 1.763 -0.4133 1.0659 -1.8747 32079TIP3 OH257745 7.679 10.390 9.395 0.4943 -0.4240 0.3451 32079TIP3 H157746 7.689 10.426 9.306 -2.6610 -1.0323 -0.3930 32079TIP3 H257747 7.653 10.466 9.448 -1.3206 -0.6755 -0.1313 32080TIP3 OH257748 1.206 9.684 1.231 0.0924 0.1955 -0.5884 32080TIP3 H157749 1.293 9.647 1.214 0.0512 -0.2724 0.1400 32080TIP3 H257750 1.146 9.612 1.212 -0.1402 0.5122 -1.0675 32081TIP3 OH257751 5.048 1.443 7.900 -0.4642 0.1830 -0.6257 32081TIP3 H157752 5.113 1.381 7.865 0.4069 -0.3422 1.7524 32081TIP3 H257753 5.018 1.491 7.823 0.8471 -1.3193 -2.1759 32082TIP3 OH257754 6.445 1.832 10.891 -0.1308 0.0425 -0.0012 32082TIP3 H157755 6.465 1.849 10.983 0.7556 0.9638 -0.3484 32082TIP3 H257756 6.527 1.850 10.845 -1.2314 2.0562 -1.2842 32083TIP3 OH257757 8.799 4.910 0.796 0.0358 0.2802 0.5892 32083TIP3 H157758 8.882 4.868 0.818 -1.5235 -2.1112 2.5383 32083TIP3 H257759 8.777 4.962 0.874 -0.6798 0.1369 0.4970 32084TIP3 OH257760 5.654 4.901 10.985 0.3740 0.4585 0.2458 32084TIP3 H157761 5.618 4.910 0.005 -0.1472 -1.1911 0.2306 32084TIP3 H257762 5.632 4.984 10.942 -1.0048 0.5696 1.0977 32085TIP3 OH257763 1.866 0.658 2.137 -0.8266 0.5580 -0.2879 32085TIP3 H157764 1.885 0.752 2.140 -0.1889 0.4083 0.9329 32085TIP3 H257765 1.931 0.618 2.195 -1.9884 -0.4839 0.3595 32086TIP3 OH257766 3.970 1.249 0.914 -0.8728 -0.2795 -0.1789 32086TIP3 H157767 4.010 1.314 0.857 0.2010 -1.5115 -0.8860 32086TIP3 H257768 3.999 1.273 1.002 0.3662 -0.3740 -0.5386 32087TIP3 OH257769 0.075 6.253 10.359 -0.0324 0.1517 -0.1407 32087TIP3 H157770 12.167 6.271 10.304 0.2848 -2.3433 -1.5861 32087TIP3 H257771 0.145 6.307 10.323 -0.3178 -0.0106 -0.9471 32088TIP3 OH257772 2.759 6.050 0.134 0.6289 -0.2908 -0.0492 32088TIP3 H157773 2.839 5.998 0.142 1.3846 1.0303 1.7240 32088TIP3 H257774 2.790 6.136 0.105 -0.5158 -0.5445 -2.2395 32089TIP3 OH257775 8.917 6.370 2.257 -0.0667 0.1848 0.2825 32089TIP3 H157776 8.822 6.375 2.260 -0.1694 -1.2765 -0.0444 32089TIP3 H257777 8.942 6.340 2.345 0.1254 0.7347 0.4256 32090TIP3 OH257778 11.614 1.951 6.865 -0.3826 -0.1772 -0.0080 32090TIP3 H157779 11.633 2.036 6.903 -1.7035 0.8189 -1.4309 32090TIP3 H257780 11.690 1.897 6.885 -0.1921 0.8368 2.2922 32091TIP3 OH257781 11.439 9.365 1.135 -0.2341 0.1392 -0.2452 32091TIP3 H157782 11.444 9.329 1.047 0.8762 -0.7039 0.1502 32091TIP3 H257783 11.387 9.445 1.125 0.2174 0.2704 -1.7264 32092TIP3 OH257784 9.892 9.828 1.276 0.6373 0.5506 0.5790 32092TIP3 H157785 9.888 9.745 1.323 -1.1228 0.9482 1.1844 32092TIP3 H257786 9.870 9.804 1.185 0.9051 0.2505 0.5895 32093TIP3 OH257787 11.518 3.645 2.544 0.0883 -0.0698 -0.2389 32093TIP3 H157788 11.490 3.584 2.613 -0.9541 0.6341 -0.0232 32093TIP3 H257789 11.457 3.719 2.551 1.3303 1.0106 -0.4921 32094TIP3 OH257790 11.287 11.495 3.687 0.3001 -0.6438 -0.1818 32094TIP3 H157791 11.315 11.448 3.765 2.1671 2.8661 1.4531 32094TIP3 H257792 11.193 11.509 3.700 0.3492 -1.1269 0.8083 32095TIP3 OH257793 11.093 0.622 0.126 -0.1205 -0.4870 -0.3848 32095TIP3 H157794 11.053 0.693 0.175 -0.0738 -0.4705 -0.3706 32095TIP3 H257795 11.104 0.551 0.189 -0.5307 -0.6467 -0.4910 32096TIP3 OH257796 6.824 5.344 3.116 0.6553 0.6158 0.4001 32096TIP3 H157797 6.799 5.436 3.122 0.8980 0.6569 0.8798 32096TIP3 H257798 6.917 5.345 3.095 0.6541 0.4815 0.3865 32097TIP3 OH257799 4.924 3.278 9.365 -0.2174 0.0076 -0.7113 32097TIP3 H157800 4.995 3.330 9.327 -0.1353 2.0673 1.9557 32097TIP3 H257801 4.968 3.204 9.408 0.4328 1.3820 1.1019 32098TIP3 OH257802 8.222 2.509 3.528 0.8184 0.4996 -0.5299 32098TIP3 H157803 8.288 2.574 3.553 0.2028 1.1055 -0.4357 32098TIP3 H257804 8.187 2.478 3.611 1.4581 -0.3354 -0.5597 32099TIP3 OH257805 12.087 7.559 6.199 0.4042 0.4918 0.4381 32099TIP3 H157806 12.093 7.634 6.258 -0.2982 0.1220 0.9989 32099TIP3 H257807 12.092 7.482 6.257 -0.2652 0.1225 0.0274 32100TIP3 OH257808 2.147 3.752 2.544 -0.7750 -0.5842 -0.0370 32100TIP3 H157809 2.061 3.716 2.523 -1.4816 0.1564 1.4142 32100TIP3 H257810 2.145 3.764 2.639 0.4333 0.6762 -0.1378 32101TIP3 OH257811 5.841 11.554 9.683 0.3381 0.7864 -0.0376 32101TIP3 H157812 5.757 11.597 9.701 -0.0957 -0.2609 0.4867 32101TIP3 H257813 5.894 11.570 9.761 -0.1936 -0.4780 0.6181 32102TIP3 OH257814 7.252 11.392 3.710 -0.6650 -0.4174 -0.1015 32102TIP3 H157815 7.157 11.388 3.721 -0.6651 -0.0845 0.0208 32102TIP3 H257816 7.264 11.443 3.630 -0.5582 0.7971 0.6611 32103TIP3 OH257817 11.144 2.378 9.078 0.3771 0.6166 -0.2298 32103TIP3 H157818 11.075 2.407 9.138 0.2385 0.8274 -0.4853 32103TIP3 H257819 11.128 2.284 9.066 1.3095 0.2302 1.2382 32104TIP3 OH257820 11.064 2.043 9.806 -0.4435 0.5285 -0.2108 32104TIP3 H157821 11.158 2.061 9.806 -0.5593 1.1992 0.5943 32104TIP3 H257822 11.054 1.968 9.747 0.2988 1.8400 -2.0703 32105TIP3 OH257823 2.560 8.629 2.378 0.1173 0.2868 0.4269 32105TIP3 H157824 2.495 8.622 2.308 2.7278 0.0378 -2.1159 32105TIP3 H257825 2.558 8.543 2.421 -0.2534 -0.1960 -0.5258 32106TIP3 OH257826 10.946 3.032 10.565 -0.4486 -0.5531 -0.0918 32106TIP3 H157827 10.866 3.017 10.616 0.7361 -0.5657 1.8702 32106TIP3 H257828 10.993 3.099 10.615 1.7288 -2.0444 -0.0245 32107TIP3 OH257829 11.963 1.063 10.106 0.3489 0.0596 -0.8302 32107TIP3 H157830 11.901 1.021 10.047 -0.0650 -2.6472 1.3508 32107TIP3 H257831 12.034 1.000 10.116 0.6056 0.5908 1.2292 32108TIP3 OH257832 7.277 3.768 10.780 0.0881 0.2369 -0.3657 32108TIP3 H157833 7.242 3.749 10.867 0.7439 1.2731 0.1348 32108TIP3 H257834 7.230 3.708 10.722 2.4803 -3.4114 1.1389 32109TIP3 OH257835 3.891 0.620 3.546 -0.1739 -0.1937 -0.2550 32109TIP3 H157836 3.841 0.620 3.465 1.1037 -1.4354 -1.0729 32109TIP3 H257837 3.967 0.565 3.528 0.1561 -0.4760 1.7747 32110TIP3 OH257838 2.074 3.938 9.945 -0.5519 -0.0944 -0.1673 32110TIP3 H157839 2.092 4.020 9.992 -0.3877 -0.4668 0.4259 32110TIP3 H257840 2.041 3.878 10.012 -0.9749 -0.4200 -0.6586 32111TIP3 OH257841 9.592 6.993 8.986 0.3122 0.4333 0.0819 32111TIP3 H157842 9.593 7.088 8.997 1.1439 0.3307 1.1720 32111TIP3 H257843 9.681 6.965 9.011 0.2293 -0.5882 -0.6760 32112TIP3 OH257844 11.332 9.365 8.938 -0.4890 0.9528 -0.1329 32112TIP3 H157845 11.383 9.292 8.902 0.2534 1.5992 -0.4409 32112TIP3 H257846 11.314 9.339 9.028 -0.2301 0.3894 -0.2340 32113TIP3 OH257847 10.747 4.088 10.895 1.0367 0.3098 0.5884 32113TIP3 H157848 10.756 4.169 10.845 2.4762 0.8936 1.7293 32113TIP3 H257849 10.760 4.113 10.986 -1.0316 -0.8199 1.2629 32114TIP3 OH257850 4.714 1.578 10.847 0.0342 -0.5513 -0.2125 32114TIP3 H157851 4.660 1.622 10.913 -0.9625 0.0152 -1.3790 32114TIP3 H257852 4.724 1.489 10.881 -1.4891 -0.6266 0.1334 32115TIP3 OH257853 10.574 9.542 10.072 0.0738 0.4586 -0.3068 32115TIP3 H157854 10.650 9.564 10.126 0.0151 -0.3485 0.1196 32115TIP3 H257855 10.515 9.617 10.080 -0.2713 0.0406 1.3843 32116TIP3 OH257856 5.711 8.771 2.939 -0.1171 -0.6386 -0.2999 32116TIP3 H157857 5.756 8.800 2.860 1.3208 -1.4168 0.2095 32116TIP3 H257858 5.728 8.840 3.003 -2.5494 0.7720 -1.0026 32117TIP3 OH257859 0.547 9.532 10.138 -0.2800 -0.0946 0.0941 32117TIP3 H157860 0.592 9.584 10.204 0.8986 -1.0050 0.0405 32117TIP3 H257861 0.470 9.583 10.115 -0.1056 0.7592 1.3512 32118TIP3 OH257862 10.162 4.826 9.143 -0.2051 0.1948 -0.0155 32118TIP3 H157863 10.167 4.799 9.051 -2.3096 -0.3251 -0.0283 32118TIP3 H257864 10.183 4.919 9.141 0.0676 0.1345 -0.9652 32119TIP3 OH257865 8.505 5.918 8.365 0.2552 0.4006 0.1962 32119TIP3 H157866 8.551 5.977 8.424 0.7752 1.5854 -1.3519 32119TIP3 H257867 8.531 5.945 8.278 3.0097 -4.0040 -0.6905 32120TIP3 OH257868 2.273 0.685 1.807 0.1202 -0.2648 0.2339 32120TIP3 H157869 2.360 0.671 1.845 0.6335 1.4250 -0.2380 32120TIP3 H257870 2.224 0.732 1.874 0.4667 1.1794 -0.4878 32121TIP3 OH257871 11.143 6.834 10.924 0.2450 0.0013 -0.1990 32121TIP3 H157872 11.238 6.839 10.920 0.2103 -0.3431 -2.1963 32121TIP3 H257873 11.113 6.905 10.867 -0.6924 -0.2225 0.0002 32122TIP3 OH257874 2.858 5.320 0.532 -0.0062 0.3884 -0.2087 32122TIP3 H157875 2.800 5.273 0.473 1.0821 -0.7492 -0.4192 32122TIP3 H257876 2.800 5.378 0.582 -1.3467 -0.9164 -0.1907 32123TIP3 OH257877 9.256 9.882 7.913 -0.0147 -0.0703 0.1982 32123TIP3 H157878 9.313 9.831 7.855 -0.6842 0.9193 -1.3898 32123TIP3 H257879 9.234 9.960 7.862 -0.0956 1.1708 2.0636 32124TIP3 OH257880 5.448 0.665 0.967 -0.3045 0.1675 -0.3454 32124TIP3 H157881 5.357 0.639 0.951 -0.3365 0.1449 -0.1197 32124TIP3 H257882 5.500 0.595 0.926 -0.3894 0.0418 -0.2389 32125TIP3 OH257883 5.504 7.497 8.937 -0.0184 -0.1847 0.4717 32125TIP3 H157884 5.596 7.474 8.947 -0.0370 -0.0362 1.0491 32125TIP3 H257885 5.498 7.587 8.971 -0.1823 0.2028 -0.5423 32126TIP3 OH257886 1.544 11.766 0.621 -0.2415 -0.8325 -0.1396 32126TIP3 H157887 1.523 11.859 0.611 2.5659 -0.0201 0.6269 32126TIP3 H257888 1.540 11.731 0.532 0.4852 0.4701 -0.7113 32127TIP3 OH257889 3.763 5.106 1.974 0.3758 -0.8490 0.0478 32127TIP3 H157890 3.782 5.146 2.059 1.6012 -1.9914 0.3421 32127TIP3 H257891 3.721 5.023 1.996 1.8675 -1.7528 -0.3940 32128TIP3 OH257892 4.042 0.229 7.836 0.1801 -0.0227 0.5133 32128TIP3 H157893 3.968 0.193 7.885 1.8527 -1.3310 2.1914 32128TIP3 H257894 4.002 0.269 7.758 -2.0537 -2.9219 0.0207 32129TIP3 OH257895 6.972 11.496 10.925 0.3632 0.1306 -0.6821 32129TIP3 H157896 6.966 11.425 10.988 -0.7348 0.8997 0.1058 32129TIP3 H257897 6.881 11.515 10.901 0.6803 0.8127 -1.4024 32130TIP3 OH257898 6.561 12.071 10.734 -0.0573 -0.6678 0.0924 32130TIP3 H157899 6.597 11.998 10.785 0.3090 -1.7319 -1.5969 32130TIP3 H257900 6.485 12.100 10.785 0.5189 -1.3958 1.4264 32131TIP3 OH257901 11.037 8.187 8.189 0.3290 -0.4264 0.5448 32131TIP3 H157902 11.082 8.252 8.243 2.3058 -1.3894 0.1297 32131TIP3 H257903 10.954 8.171 8.235 1.2338 -0.0196 2.4115 32132TIP3 OH257904 2.236 2.878 8.012 -0.1893 0.2980 -0.0741 32132TIP3 H157905 2.246 2.784 8.026 0.6540 0.4524 0.4438 32132TIP3 H257906 2.291 2.897 7.936 2.0687 0.8239 1.5822 32133TIP3 OH257907 4.676 5.691 8.189 0.2444 0.3729 -0.8630 32133TIP3 H157908 4.699 5.784 8.194 3.6265 -0.3595 -0.4540 32133TIP3 H257909 4.732 5.648 8.254 -1.4277 -1.9702 -0.8171 32134TIP3 OH257910 7.516 4.709 1.391 -0.5054 -0.3692 0.2875 32134TIP3 H157911 7.603 4.690 1.354 -1.0017 -0.9450 -0.6143 32134TIP3 H257912 7.463 4.633 1.366 -1.6672 0.6826 -0.4874 32135TIP3 OH257913 10.222 6.108 2.967 -0.1235 -0.3672 -0.0121 32135TIP3 H157914 10.179 6.129 3.050 0.5604 -0.7735 0.4526 32135TIP3 H257915 10.302 6.062 2.992 0.2558 -0.2039 -0.8913 32136TIP3 OH257916 12.155 11.222 2.830 0.0218 -0.3082 -0.2690 32136TIP3 H157917 12.150 11.159 2.902 -1.6208 -0.1159 -0.1814 32136TIP3 H257918 12.108 11.181 2.758 -0.9400 0.7401 -0.2581 32137TIP3 OH257919 6.286 7.306 1.041 -0.1114 -0.2221 0.3697 32137TIP3 H157920 6.256 7.303 1.132 -0.4725 1.8677 0.3465 32137TIP3 H257921 6.207 7.322 0.989 0.1797 -0.8183 -0.2824 32138TIP3 OH257922 10.467 4.890 9.619 0.0250 -0.1537 -0.1285 32138TIP3 H157923 10.516 4.934 9.550 -2.4394 1.6534 -0.8762 32138TIP3 H257924 10.496 4.932 9.700 0.4666 0.1347 -0.4296 32139TIP3 OH257925 1.001 5.034 10.355 0.6633 -0.3498 -0.1117 32139TIP3 H157926 0.920 4.983 10.359 1.4532 -1.6483 -0.0962 32139TIP3 H257927 1.038 5.026 10.442 2.5977 -2.8722 -1.0501 32140TIP3 OH257928 9.435 8.347 1.008 0.4083 0.3852 -0.2682 32140TIP3 H157929 9.347 8.315 1.024 -0.0152 1.5527 -0.1937 32140TIP3 H257930 9.441 8.427 1.059 1.8592 -0.1783 0.5261 32141TIP3 OH257931 2.855 3.656 8.982 -0.0724 -0.1662 0.3380 32141TIP3 H157932 2.768 3.621 8.963 -0.3608 0.2590 0.8514 32141TIP3 H257933 2.875 3.625 9.071 0.6381 -0.9130 -0.0671 32142TIP3 OH257934 5.204 6.116 10.071 -0.4430 -0.1137 -0.9336 32142TIP3 H157935 5.282 6.084 10.025 0.3735 1.2120 -0.5282 32142TIP3 H257936 5.224 6.105 10.164 -0.3459 1.0293 -0.7956 32143TIP3 OH257937 1.624 3.060 1.894 -0.4703 -0.3881 -0.5061 32143TIP3 H157938 1.574 2.985 1.925 -1.5212 0.9633 1.2589 32143TIP3 H257939 1.658 3.100 1.973 -0.5321 1.3883 -1.3309 32144TIP3 OH257940 8.041 0.375 8.297 0.5706 0.9357 0.1973 32144TIP3 H157941 8.110 0.433 8.266 -1.5124 2.1198 -2.6379 32144TIP3 H257942 8.011 0.414 8.379 2.0734 1.3750 0.5582 32145TIP3 OH257943 3.500 1.268 9.878 0.0324 -0.5989 -0.4350 32145TIP3 H157944 3.404 1.270 9.885 0.1377 -0.7524 2.5977 32145TIP3 H257945 3.521 1.175 9.869 -0.0774 -0.6838 0.1510 32146TIP3 OH257946 2.538 6.888 8.481 -0.4863 -0.7488 0.3711 32146TIP3 H157947 2.501 6.966 8.441 -0.2414 -0.9976 -0.3612 32146TIP3 H257948 2.471 6.858 8.543 -0.4909 0.1463 0.8139 32147TIP3 OH257949 7.665 6.449 9.009 -0.7460 0.2618 0.2134 32147TIP3 H157950 7.689 6.479 8.921 -0.5423 -0.9032 -0.1468 32147TIP3 H257951 7.570 6.460 9.012 -1.2598 -2.5888 -1.3768 32148TIP3 OH257952 10.490 10.048 8.446 -0.0511 0.3598 0.1178 32148TIP3 H157953 10.474 9.984 8.516 1.0747 0.5500 0.5750 32148TIP3 H257954 10.531 9.997 8.376 -1.7841 0.0349 -0.7143 32149TIP3 OH257955 10.397 1.041 2.373 0.1904 0.3756 0.4120 32149TIP3 H157956 10.331 1.110 2.379 -1.0326 0.3862 -6.2498 32149TIP3 H257957 10.479 1.085 2.395 -1.1273 2.3536 1.7115 32150TIP3 OH257958 10.223 5.162 10.042 0.4418 -0.1247 0.8225 32150TIP3 H157959 10.286 5.226 10.074 0.4071 0.8794 -0.9945 32150TIP3 H257960 10.237 5.159 9.947 -1.5753 -0.6078 0.4912 32151TIP3 OH257961 11.638 6.600 2.729 0.2721 -0.5785 0.5259 32151TIP3 H157962 11.627 6.518 2.681 0.2607 0.9801 -2.3848 32151TIP3 H257963 11.730 6.599 2.757 0.7023 -0.9723 -0.8224 32152TIP3 OH257964 11.882 2.990 10.994 0.1963 0.4067 -0.2607 32152TIP3 H157965 11.935 2.956 11.065 -1.7599 -2.0921 0.1485 32152TIP3 H257966 11.925 2.959 10.914 -0.4674 -1.5046 0.0655 32153TIP3 OH257967 9.336 2.527 1.964 -0.1152 0.0332 0.4316 32153TIP3 H157968 9.417 2.528 2.015 -1.5413 0.8655 2.8456 32153TIP3 H257969 9.297 2.442 1.982 -1.6562 1.1235 2.5890 32154TIP3 OH257970 0.169 3.110 0.254 0.1071 0.3046 -0.0082 32154TIP3 H157971 0.119 3.089 0.175 0.3842 -2.0068 0.3545 32154TIP3 H257972 0.103 3.116 0.323 0.1839 -1.7464 0.2880 32155TIP3 OH257973 5.516 10.380 8.011 -0.1665 0.2959 -0.5721 32155TIP3 H157974 5.440 10.426 7.976 -0.5839 -0.1232 -0.2288 32155TIP3 H257975 5.507 10.290 7.977 -1.2097 -0.4464 1.5097 32156TIP3 OH257976 7.727 1.734 10.596 0.5091 -0.0480 -0.0247 32156TIP3 H157977 7.665 1.711 10.666 0.1619 -0.1449 -0.3601 32156TIP3 H257978 7.740 1.652 10.548 -0.4923 0.3651 -1.0388 32157TIP3 OH257979 8.445 6.553 10.451 0.2757 -0.3263 -0.3023 32157TIP3 H157980 8.355 6.555 10.421 0.4083 -0.3355 -0.6980 32157TIP3 H257981 8.477 6.467 10.426 0.7592 0.1075 -1.2393 32158TIP3 OH257982 9.340 0.878 9.327 -0.3349 0.5350 0.2368 32158TIP3 H157983 9.277 0.887 9.398 -3.3645 1.5867 -2.3844 32158TIP3 H257984 9.407 0.944 9.345 -2.7465 3.0543 0.5199 32159TIP3 OH257985 7.571 6.039 1.573 -0.1067 -0.0859 0.0501 32159TIP3 H157986 7.504 5.971 1.565 -0.4773 0.0430 1.7413 32159TIP3 H257987 7.523 6.121 1.560 -0.5265 0.0671 2.2329 32160TIP3 OH257988 11.862 0.725 2.202 0.0240 -0.5229 0.2982 32160TIP3 H157989 11.950 0.694 2.181 -0.0198 -0.4345 -0.0160 32160TIP3 H257990 11.866 0.820 2.189 0.2741 -0.3194 1.6580 32161TIP3 OH257991 9.943 11.455 8.029 0.0716 -0.1308 -0.3787 32161TIP3 H157992 10.020 11.408 8.061 0.9770 1.7033 0.2711 32161TIP3 H257993 9.889 11.470 8.107 -0.6328 -0.8036 -0.7191 32162TIP3 OH257994 4.150 2.901 9.007 0.4248 0.7147 0.1496 32162TIP3 H157995 4.071 2.857 8.977 0.7043 -0.8739 1.6359 32162TIP3 H257996 4.194 2.928 8.926 -1.2936 1.0819 -0.7105 32163TIP3 OH257997 3.457 7.832 3.279 -0.2321 0.1091 -0.2083 32163TIP3 H157998 3.442 7.906 3.221 -0.9132 -0.9597 -1.4487 32163TIP3 H257999 3.392 7.844 3.349 -1.5261 -0.1942 -1.3028 32164TIP3 OH258000 9.292 0.896 10.734 0.2185 -0.6089 0.4046 32164TIP3 H158001 9.336 0.921 10.815 -1.3973 -1.4543 1.6194 32164TIP3 H258002 9.312 0.803 10.723 -0.7393 -0.8732 0.6928 32165TIP3 OH258003 0.138 8.759 1.502 -0.2321 0.0817 -0.3693 32165TIP3 H158004 0.179 8.808 1.431 -0.8474 1.1369 -0.0254 32165TIP3 H258005 0.200 8.689 1.522 1.7916 2.0259 0.6141 32166TIP3 OH258006 4.162 7.920 10.797 -0.3976 -0.0654 0.2507 32166TIP3 H158007 4.163 8.013 10.775 0.7643 -0.5385 -2.0878 32166TIP3 H258008 4.254 7.898 10.811 -0.5732 -0.9978 0.0316 32167TIP3 OH258009 0.520 6.575 2.024 -0.1713 -0.1058 -0.1527 32167TIP3 H158010 0.475 6.492 2.037 -0.8280 0.3244 0.3922 32167TIP3 H258011 0.476 6.616 1.950 -0.6945 0.3240 0.3926 32168TIP3 OH258012 3.329 3.524 9.551 -0.2572 0.2963 0.1250 32168TIP3 H158013 3.404 3.481 9.511 -1.4934 -2.4911 0.6179 32168TIP3 H258014 3.302 3.466 9.622 -1.7799 2.1343 1.1723 32169TIP3 OH258015 3.545 0.999 9.810 0.1267 0.3780 0.1178 32169TIP3 H158016 3.599 0.921 9.798 0.2986 0.5829 -0.4983 32169TIP3 H258017 3.470 0.985 9.752 1.0560 1.4748 -1.4060 32170TIP3 OH258018 2.004 4.603 0.054 -0.1527 0.8280 0.2729 32170TIP3 H158019 1.980 4.583 0.144 -0.3276 0.1595 0.0771 32170TIP3 H258020 2.027 4.696 0.056 -1.4028 1.1405 0.7451 32171TIP3 OH258021 6.296 2.170 2.242 0.0905 0.2325 -0.2341 32171TIP3 H158022 6.234 2.218 2.186 0.1443 -2.2079 -2.5723 32171TIP3 H258023 6.376 2.165 2.190 0.7577 -0.5693 0.8361 32172TIP3 OH258024 5.819 11.651 9.944 -0.9792 -0.4220 -0.3336 32172TIP3 H158025 5.804 11.745 9.935 -2.1306 -0.7048 -1.7526 32172TIP3 H258026 5.731 11.613 9.946 -0.5405 -1.6152 -1.8724 32173TIP3 OH258027 9.667 7.149 1.830 -0.1863 -0.2338 -0.3530 32173TIP3 H158028 9.695 7.122 1.743 -2.0704 -0.8345 -0.8164 32173TIP3 H258029 9.748 7.161 1.879 0.9551 0.8590 -2.3927 32174TIP3 OH258030 10.209 7.209 8.719 -0.1597 -0.1494 0.4186 32174TIP3 H158031 10.122 7.236 8.690 0.2134 -1.3359 -2.0120 32174TIP3 H258032 10.270 7.259 8.665 0.5894 -1.9909 -0.5196 32175TIP3 OH258033 8.130 10.865 7.219 -0.2226 0.0253 -0.3613 32175TIP3 H158034 8.167 10.950 7.193 3.2751 -1.0407 0.5526 32175TIP3 H258035 8.093 10.882 7.306 -2.4347 1.2269 -1.4585 32176TIP3 OH258036 9.761 10.124 9.982 0.0502 -0.3427 0.0241 32176TIP3 H158037 9.831 10.187 9.967 0.2600 -0.6088 -0.1179 32176TIP3 H258038 9.711 10.124 9.901 0.0896 -0.4073 -0.0001 32177TIP3 OH258039 2.297 10.999 9.385 0.2322 0.2586 0.4243 32177TIP3 H158040 2.346 10.923 9.414 -1.9643 -0.4228 2.6924 32177TIP3 H258041 2.224 10.962 9.335 -1.2923 0.7251 2.2019 32178TIP3 OH258042 7.393 9.072 10.350 0.1002 0.4001 0.1650 32178TIP3 H158043 7.319 9.122 10.316 0.7876 1.1490 -0.2862 32178TIP3 H258044 7.457 9.139 10.375 0.3347 -0.2107 1.2216 32179TIP3 OH258045 8.726 8.644 1.872 -0.0808 0.2556 -0.2994 32179TIP3 H158046 8.728 8.619 1.964 0.7128 -0.7745 -0.5703 32179TIP3 H258047 8.633 8.657 1.852 -0.2484 0.5668 0.6614 32180TIP3 OH258048 8.069 1.770 1.465 0.1914 -0.0409 -0.1824 32180TIP3 H158049 8.015 1.695 1.441 0.4566 0.4037 -2.3026 32180TIP3 H258050 8.154 1.732 1.487 -0.4069 -0.5672 1.3565 32181TIP3 OH258051 2.407 4.284 9.699 -0.2496 -0.0453 -0.0010 32181TIP3 H158052 2.471 4.293 9.628 1.2602 -0.2932 1.2773 32181TIP3 H258053 2.375 4.194 9.691 0.5659 -0.3549 0.1466 32182TIP3 OH258054 10.742 6.963 10.852 0.1637 0.0675 0.2358 32182TIP3 H158055 10.762 6.913 10.773 -0.8649 -0.1240 0.0783 32182TIP3 H258056 10.729 7.052 10.821 0.5800 0.1572 0.3115 32183TIP3 OH258057 5.041 1.309 8.449 -0.1029 0.3417 -0.5223 32183TIP3 H158058 4.980 1.375 8.482 0.5935 0.5412 0.4025 32183TIP3 H258059 5.123 1.356 8.435 -0.8183 0.7240 -4.5110 32184TIP3 OH258060 6.803 10.493 10.585 -0.2978 0.4366 -0.3542 32184TIP3 H158061 6.730 10.553 10.571 -0.1620 -0.0676 -4.1505 32184TIP3 H258062 6.875 10.548 10.616 -0.8249 1.8727 -1.5918 32185TIP3 OH258063 9.685 6.787 8.368 0.3271 0.3157 0.3858 32185TIP3 H158064 9.724 6.859 8.417 0.9590 0.4679 -0.3267 32185TIP3 H258065 9.599 6.821 8.341 1.0934 1.2737 -0.9617 32186TIP3 OH258066 8.659 10.737 0.620 -0.1932 -0.3922 0.3101 32186TIP3 H158067 8.661 10.720 0.714 1.8852 -1.1731 0.1657 32186TIP3 H258068 8.740 10.699 0.586 -0.3157 0.9024 -1.6295 32187TIP3 OH258069 9.283 2.422 3.883 -0.3733 -0.3427 -0.1737 32187TIP3 H158070 9.351 2.355 3.888 -0.2461 -0.1585 1.0321 32187TIP3 H258071 9.307 2.485 3.951 -1.2603 0.1915 -0.3366 32188TIP3 OH258072 0.758 5.871 2.004 0.2595 0.1693 0.1500 32188TIP3 H158073 0.840 5.912 2.034 0.9912 -1.4533 0.4718 32188TIP3 H258074 0.786 5.810 1.935 -0.9366 0.9498 -1.0855 32189TIP3 OH258075 9.422 2.994 9.033 0.5392 0.3438 -1.2684 32189TIP3 H158076 9.367 3.072 9.032 -1.0246 -0.6181 0.7962 32189TIP3 H258077 9.461 2.990 8.946 -0.5786 2.5316 -1.9323 32190TIP3 OH258078 11.180 7.522 0.489 0.3166 -0.0965 -0.1282 32190TIP3 H158079 11.135 7.482 0.563 -0.1761 -0.1890 -0.4660 32190TIP3 H258080 11.262 7.555 0.525 -0.9995 2.1642 1.0560 32191TIP3 OH258081 8.157 9.648 8.854 0.2790 -0.3943 0.0120 32191TIP3 H158082 8.147 9.560 8.819 -0.3782 -0.4506 0.3298 32191TIP3 H258083 8.170 9.703 8.777 1.2200 -0.8284 -0.1531 32192TIP3 OH258084 5.460 0.924 9.440 0.1197 -0.1269 -0.5091 32192TIP3 H158085 5.453 0.877 9.523 -3.1525 -1.3365 -1.3489 32192TIP3 H258086 5.516 0.868 9.386 0.5903 -0.3565 0.1972 32193TIP3 OH258087 8.869 9.431 1.240 -0.1255 0.2043 0.2554 32193TIP3 H158088 8.833 9.379 1.312 -0.2485 2.3696 1.8729 32193TIP3 H258089 8.956 9.394 1.224 -0.8076 -1.4650 0.2288 32194TIP3 OH258090 5.322 3.391 1.516 0.0615 -0.0927 0.1962 32194TIP3 H158091 5.348 3.407 1.607 -0.4316 -0.8016 0.4726 32194TIP3 H258092 5.227 3.380 1.520 -0.4820 2.9684 -0.8545 32195TIP3 OH258093 4.896 3.404 8.888 0.0508 -0.1864 -0.0232 32195TIP3 H158094 4.885 3.338 8.957 0.7954 0.4393 0.7012 32195TIP3 H258095 4.873 3.487 8.930 -0.4767 0.0881 -0.8184 32196TIP3 OH258096 5.465 2.900 2.120 0.1472 -0.7218 0.0166 32196TIP3 H158097 5.468 2.967 2.188 0.9936 -1.1954 0.4575 32196TIP3 H258098 5.545 2.915 2.068 -0.8220 0.0761 -1.3249 32197TIP3 OH258099 3.191 7.301 1.597 -0.2089 -0.3964 -0.1057 32197TIP3 H158100 3.118 7.364 1.602 1.1576 1.3258 -0.6596 32197TIP3 H258101 3.224 7.298 1.687 -0.9768 -1.2365 0.1628 32198TIP3 OH258102 3.600 1.412 8.280 -0.0269 0.1214 -0.3310 32198TIP3 H158103 3.534 1.428 8.347 -2.5033 -1.0934 -2.2751 32198TIP3 H258104 3.600 1.317 8.269 0.4789 0.2601 -1.8187 32199TIP3 OH258105 6.870 0.714 3.679 0.7085 0.0701 -0.2882 32199TIP3 H158106 6.962 0.741 3.668 0.5481 0.0921 -1.7443 32199TIP3 H258107 6.851 0.732 3.771 2.3002 -0.3613 0.1635 32200TIP3 OH258108 0.032 5.606 10.560 -0.4802 0.1840 -0.2109 32200TIP3 H158109 0.060 5.534 10.617 -0.4081 -0.7107 -1.3444 32200TIP3 H258110 0.037 5.684 10.615 1.3477 -0.3755 0.4821 32201TIP3 OH258111 0.933 9.865 0.927 0.3805 -0.3820 0.0361 32201TIP3 H158112 0.859 9.814 0.959 0.2679 0.2118 0.7456 32201TIP3 H258113 0.993 9.799 0.891 -1.1822 -0.7429 -2.0649 32202TIP3 OH258114 11.322 5.976 1.677 0.6224 0.2258 -0.1254 32202TIP3 H158115 11.414 5.956 1.694 0.8722 1.0232 -0.4963 32202TIP3 H258116 11.323 6.036 1.602 -0.0648 1.6831 0.9624 32203TIP3 OH258117 5.026 11.060 0.358 0.3293 -0.4656 0.2789 32203TIP3 H158118 4.935 11.075 0.386 -0.0985 -1.5353 -0.4997 32203TIP3 H258119 5.078 11.109 0.422 -0.8797 3.1080 -1.1698 32204TIP3 OH258120 9.533 10.467 1.804 -0.4254 -0.1258 0.2754 32204TIP3 H158121 9.451 10.497 1.764 -0.3947 -2.2148 -1.5292 32204TIP3 H258122 9.504 10.416 1.880 -0.6776 0.7813 0.7999 32205TIP3 OH258123 8.128 2.658 0.147 0.1684 0.9711 -0.3189 32205TIP3 H158124 8.165 2.733 0.100 1.3291 0.6616 0.0651 32205TIP3 H258125 8.039 2.650 0.113 0.4755 1.6835 -1.3476 32206TIP3 OH258126 9.427 3.331 8.219 -0.3592 0.4611 -0.5771 32206TIP3 H158127 9.485 3.406 8.233 -0.7648 0.6065 0.4200 32206TIP3 H258128 9.399 3.306 8.307 0.2708 -1.2832 -0.8259 32207TIP3 OH258129 2.494 3.642 11.060 -0.0168 -0.0323 0.1753 32207TIP3 H158130 2.557 3.714 11.048 0.1909 -0.3091 -0.4089 32207TIP3 H258131 2.549 3.565 0.004 -0.2375 -0.0680 1.0471 32208TIP3 OH258132 1.704 1.711 10.520 0.0509 -0.0982 0.1317 32208TIP3 H158133 1.741 1.632 10.480 -1.1240 -1.1672 1.1112 32208TIP3 H258134 1.765 1.780 10.495 1.8779 -1.5297 0.3959 32209TIP3 OH258135 5.457 1.073 1.807 0.1237 0.1631 0.4788 32209TIP3 H158136 5.529 1.015 1.829 0.1807 0.6778 1.7359 32209TIP3 H258137 5.414 1.091 1.890 -0.8558 0.6525 -0.1140 32210TIP3 OH258138 8.731 8.020 8.946 0.1401 0.2770 0.0938 32210TIP3 H158139 8.774 7.981 9.022 -0.2612 -1.4449 -0.5188 32210TIP3 H258140 8.782 8.098 8.927 0.9284 0.1172 1.4311 32211TIP3 OH258141 5.868 4.482 8.556 -0.3594 -0.4428 -0.0109 32211TIP3 H158142 5.895 4.391 8.543 0.3976 -0.0256 -1.6995 32211TIP3 H258143 5.943 4.523 8.597 -0.9648 -0.7065 1.4081 32212TIP3 OH258144 1.420 11.441 3.878 -0.3907 0.3256 -0.1619 32212TIP3 H158145 1.499 11.439 3.824 0.6878 1.3579 1.2770 32212TIP3 H258146 1.354 11.485 3.823 0.2691 0.1968 -1.0796 32213TIP3 OH258147 9.532 0.540 1.253 -0.2089 0.1906 0.2234 32213TIP3 H158148 9.516 0.489 1.174 -1.2894 1.3663 -0.3460 32213TIP3 H258149 9.511 0.479 1.325 -4.8656 0.6400 -0.4090 32214TIP3 OH258150 11.120 10.939 9.833 -0.0304 -0.1916 -0.1209 32214TIP3 H158151 11.053 10.943 9.765 0.1604 -0.5337 -0.3286 32214TIP3 H258152 11.073 10.914 9.912 -0.3645 0.8355 0.0254 32215TIP3 OH258153 9.503 10.128 2.246 0.7878 0.0247 0.7999 32215TIP3 H158154 9.447 10.086 2.312 0.6888 -0.8507 0.1795 32215TIP3 H258155 9.584 10.148 2.292 0.9671 -1.1738 1.0326 32216TIP3 OH258156 5.179 10.847 4.278 -0.4484 0.3820 -0.1548 32216TIP3 H158157 5.135 10.791 4.342 0.0014 0.2015 0.0000 32216TIP3 H258158 5.152 10.812 4.194 -2.7050 1.8789 -0.1364 32217TIP3 OH258159 3.838 2.456 8.889 -0.1519 -0.8214 0.0593 32217TIP3 H158160 3.845 2.375 8.838 -1.8618 0.1834 -1.9072 32217TIP3 H258161 3.751 2.451 8.930 -0.4912 0.2363 -0.5076 32218TIP3 OH258162 5.094 11.423 10.018 0.1993 -0.2780 0.0677 32218TIP3 H158163 5.014 11.373 10.034 -0.3081 -0.2528 -2.1208 32218TIP3 H258164 5.163 11.357 10.012 -0.2375 -0.6427 -1.3835 32219TIP3 OH258165 11.900 11.198 2.445 -0.2578 0.3311 -0.6508 32219TIP3 H158166 11.928 11.159 2.527 -0.3112 0.1370 -0.7242 32219TIP3 H258167 11.916 11.130 2.379 2.2075 1.3706 -1.2197 32220TIP3 OH258168 6.436 4.817 2.403 0.2809 0.2768 -0.1277 32220TIP3 H158169 6.342 4.821 2.385 -0.1966 -2.5571 1.2167 32220TIP3 H258170 6.477 4.857 2.325 -1.9717 -0.1160 -1.6062 32221TIP3 OH258171 7.267 9.033 2.785 0.5544 0.5237 0.1926 32221TIP3 H158172 7.230 8.981 2.856 -0.9191 -0.9177 -1.5137 32221TIP3 H258173 7.361 9.014 2.787 0.0385 -2.8089 -0.6771 32222TIP3 OH258174 4.089 8.292 0.919 -0.2684 -0.2978 0.2623 32222TIP3 H158175 4.077 8.213 0.867 0.1802 -0.2067 0.0113 32222TIP3 H258176 4.135 8.264 0.997 -0.2876 -0.3187 0.2661 32223TIP3 OH258177 0.063 2.220 1.464 -0.2283 -0.3406 0.0802 32223TIP3 H158178 0.142 2.269 1.487 -0.5097 -0.8386 2.4357 32223TIP3 H258179 0.009 2.281 1.414 1.3551 0.2119 -0.9958 32224TIP3 OH258180 8.423 9.581 8.063 -0.3096 -0.6941 0.5282 32224TIP3 H158181 8.471 9.568 8.145 -0.3354 -2.4944 0.3020 32224TIP3 H258182 8.485 9.628 8.007 -0.2169 0.3737 1.4789 32225TIP3 OH258183 6.286 5.789 0.088 -0.1231 0.1988 -0.3657 32225TIP3 H158184 6.367 5.758 0.049 -0.4839 -1.0824 -0.1444 32225TIP3 H258185 6.312 5.864 0.141 0.7738 0.3276 -0.9723 32226TIP3 OH258186 0.384 6.662 1.803 -0.2593 0.1654 0.4853 32226TIP3 H158187 0.295 6.697 1.803 0.8037 3.1511 -0.5899 32226TIP3 H258188 0.405 6.648 1.710 0.4595 -0.3807 0.7141 32227TIP3 OH258189 5.200 3.763 0.123 -0.0438 0.5814 -0.5490 32227TIP3 H158190 5.150 3.707 0.183 0.2141 0.1414 -0.7417 32227TIP3 H258191 5.149 3.844 0.118 -0.4276 0.3613 -0.2774 32228TIP3 OH258192 4.135 11.660 1.464 -0.7986 0.2075 0.8856 32228TIP3 H158193 4.186 11.741 1.475 -0.2628 -0.2029 1.5237 32228TIP3 H258194 4.083 11.653 1.544 -1.3420 0.2543 0.5443 32229TIP3 OH258195 8.764 6.012 1.607 0.2384 -0.0711 0.8607 32229TIP3 H158196 8.763 5.969 1.521 0.0869 0.1767 0.7381 32229TIP3 H258197 8.810 6.094 1.593 0.0753 0.0415 0.9833 32230TIP3 OH258198 0.428 10.868 2.610 0.4784 -0.3334 0.6749 32230TIP3 H158199 0.415 10.775 2.626 0.5201 -0.7645 -1.3973 32230TIP3 H258200 0.347 10.898 2.569 0.5761 0.4819 1.0420 32231TIP3 OH258201 11.440 3.142 9.105 -0.2647 -0.0287 -0.4759 32231TIP3 H158202 11.424 3.055 9.068 1.9106 -0.6421 -0.1645 32231TIP3 H258203 11.355 3.173 9.134 -1.0968 -2.0655 -0.6069 32232TIP3 OH258204 7.239 8.918 9.853 0.0625 -0.0175 0.5598 32232TIP3 H158205 7.302 8.958 9.793 -0.3308 1.1214 0.8798 32232TIP3 H258206 7.274 8.936 9.940 1.5399 -3.1320 0.7577 32233TIP3 OH258207 2.871 1.094 10.580 -0.0552 0.4580 -0.2107 32233TIP3 H158208 2.779 1.073 10.597 0.3744 -0.1268 1.5936 32233TIP3 H258209 2.885 1.177 10.626 -0.0983 1.5297 -2.0018 32234TIP3 OH258210 10.280 11.466 7.672 -0.2055 -0.0840 -0.1409 32234TIP3 H158211 10.222 11.409 7.622 1.0298 0.7333 -2.6444 32234TIP3 H258212 10.278 11.550 7.626 0.1010 1.1236 1.8928 32235TIP3 OH258213 1.467 6.296 3.833 0.0488 -0.1663 0.1532 32235TIP3 H158214 1.471 6.287 3.928 0.9840 3.2568 0.5700 32235TIP3 H258215 1.483 6.389 3.817 -1.7371 -0.2899 -3.2809 32236TIP3 OH258216 7.445 3.239 0.301 0.2683 0.5132 0.3692 32236TIP3 H158217 7.350 3.253 0.301 -0.2563 -1.9730 -2.1689 32236TIP3 H258218 7.462 3.188 0.380 -0.5182 0.8815 0.7862 32237TIP3 OH258219 0.532 10.359 1.686 0.2811 0.3245 -0.5854 32237TIP3 H158220 0.583 10.316 1.755 -0.7961 1.2207 0.8411 32237TIP3 H258221 0.468 10.294 1.659 1.1189 -0.2563 -1.2461 32238TIP3 OH258222 2.932 1.038 7.590 -0.3382 -0.5814 -0.3080 32238TIP3 H158223 2.855 1.080 7.552 0.4929 1.6213 0.2899 32238TIP3 H258224 2.993 1.029 7.518 -0.4451 -0.5880 -0.3983 32239TIP3 OH258225 9.509 1.125 9.364 0.5517 -0.2578 -0.2644 32239TIP3 H158226 9.466 1.187 9.423 0.3885 0.1044 -0.7582 32239TIP3 H258227 9.602 1.133 9.385 0.5746 0.4577 -0.6007 32240TIP3 OH258228 0.005 6.035 1.110 -0.3151 -0.7731 0.0735 32240TIP3 H158229 0.098 6.056 1.105 -0.0553 -1.5688 1.0213 32240TIP3 H258230 12.141 6.086 1.184 -0.9713 0.5695 -1.0991 32241TIP3 OH258231 9.022 3.130 8.401 -0.3759 0.3624 0.3065 32241TIP3 H158232 8.975 3.063 8.350 0.6891 0.7469 -1.2630 32241TIP3 H258233 8.969 3.209 8.390 -0.9011 0.1112 0.9994 32242TIP3 OH258234 0.760 1.582 2.052 -0.4124 -0.2835 0.1909 32242TIP3 H158235 0.765 1.640 1.976 -0.8016 -0.1504 0.2608 32242TIP3 H258236 0.812 1.627 2.119 -1.7011 0.6123 0.6302 32243TIP3 OH258237 2.450 0.227 10.359 0.0928 -0.7221 0.2580 32243TIP3 H158238 2.358 0.214 10.339 -0.3967 1.6368 0.7224 32243TIP3 H258239 2.450 0.280 10.438 1.8674 -0.6618 0.2613 32244TIP3 OH258240 2.547 5.556 1.630 -0.4059 0.4057 -0.0100 32244TIP3 H158241 2.469 5.503 1.648 -0.2132 -0.5638 -1.8908 32244TIP3 H258242 2.513 5.645 1.620 -1.0829 0.2126 0.4741 32245TIP3 OH258243 9.902 0.711 0.883 -0.4498 -0.3563 -0.1361 32245TIP3 H158244 9.839 0.708 0.811 -1.8926 0.5811 1.0443 32245TIP3 H258245 9.854 0.682 0.960 0.6345 0.1228 0.7583 32246TIP3 OH258246 7.326 0.822 10.249 0.3823 -0.0854 0.5343 32246TIP3 H158247 7.340 0.741 10.201 -0.0088 -0.1904 0.5938 32246TIP3 H258248 7.231 0.836 10.246 0.0940 -1.0707 2.8129 32247TIP3 OH258249 9.756 8.357 2.156 -0.2198 0.0016 -0.4512 32247TIP3 H158250 9.831 8.311 2.120 -0.5791 -0.6477 -0.3932 32247TIP3 H258251 9.793 8.424 2.213 0.4048 1.8625 -2.8822 32248TIP3 OH258252 5.533 1.719 9.926 -0.6543 -0.0308 0.1609 32248TIP3 H158253 5.598 1.662 9.965 -0.3492 0.0975 -0.1559 32248TIP3 H258254 5.554 1.806 9.960 0.7100 0.3916 -1.6275 32249TIP3 OH258255 11.750 9.146 0.209 0.5949 0.0614 -0.1605 32249TIP3 H158256 11.732 9.217 0.271 -0.4474 0.6059 -1.0481 32249TIP3 H258257 11.802 9.083 0.259 -2.3502 -0.8145 2.1459 32250TIP3 OH258258 10.571 9.112 3.227 0.0695 0.2264 0.3979 32250TIP3 H158259 10.541 9.201 3.242 0.4981 0.9681 -2.4416 32250TIP3 H258260 10.494 9.057 3.241 -0.3989 1.1208 1.3932 32251TIP3 OH258261 2.033 7.282 2.112 -0.2351 -0.1658 0.1372 32251TIP3 H158262 1.990 7.366 2.100 0.8650 0.6293 1.4579 32251TIP3 H258263 1.971 7.230 2.163 -0.3272 0.3608 0.5641 32252TIP3 OH258264 1.058 6.147 0.570 0.3896 -0.0896 -0.1744 32252TIP3 H158265 1.128 6.141 0.635 0.6008 -0.2107 -0.4130 32252TIP3 H258266 1.083 6.219 0.513 -0.0246 0.3166 0.1464 32253TIP3 OH258267 8.214 3.460 0.810 -0.2899 -0.1668 -0.1146 32253TIP3 H158268 8.214 3.442 0.904 -2.3153 -1.8109 -0.3751 32253TIP3 H258269 8.300 3.500 0.793 0.3788 -0.4653 2.2955 32254TIP3 OH258270 3.095 3.722 9.570 -0.7631 0.3033 0.0768 32254TIP3 H158271 3.081 3.645 9.515 1.9180 0.8193 -1.5285 32254TIP3 H258272 3.184 3.712 9.604 -0.4176 2.5290 0.0108 32255TIP3 OH258273 7.997 8.776 1.018 -0.0758 0.3168 0.4338 32255TIP3 H158274 8.088 8.755 1.040 -0.4072 0.3153 1.8813 32255TIP3 H258275 7.964 8.826 1.093 -1.4891 -0.3110 0.2733 32256TIP3 OH258276 7.830 9.784 0.181 -0.8817 0.1815 -0.0829 32256TIP3 H158277 7.870 9.835 0.111 -0.9369 1.5011 0.8027 32256TIP3 H258278 7.791 9.849 0.239 -2.6741 -0.9901 0.0857 32257TIP3 OH258279 5.158 7.578 3.511 0.6857 0.1290 0.4255 32257TIP3 H158280 5.107 7.537 3.441 0.1794 -2.0399 1.9503 32257TIP3 H258281 5.128 7.669 3.512 -1.9937 -0.6650 0.1992 32258TIP3 OH258282 4.763 9.446 6.857 -0.1204 -0.5973 -0.0448 32258TIP3 H158283 4.752 9.470 6.949 -2.1282 -1.9424 0.1211 32258TIP3 H258284 4.800 9.358 6.859 -2.4498 -1.6561 -0.4055 32259TIP3 OH258285 2.588 1.513 1.222 1.0520 -0.0018 0.2896 32259TIP3 H158286 2.559 1.552 1.305 -0.7009 1.1585 -0.7933 32259TIP3 H258287 2.509 1.473 1.186 2.1923 -2.1331 -0.0005 32260TIP3 OH258288 5.686 7.859 1.389 -0.4854 0.6020 -0.4099 32260TIP3 H158289 5.729 7.821 1.312 -0.0260 -0.5541 0.3938 32260TIP3 H258290 5.593 7.857 1.367 -0.4548 -0.7220 -0.5399 32261TIP3 OH258291 8.686 3.679 9.187 -0.5906 0.2850 0.4545 32261TIP3 H158292 8.649 3.591 9.191 0.0077 0.0452 0.8608 32261TIP3 H258293 8.729 3.691 9.271 -0.4191 0.8576 0.2906 32262TIP3 OH258294 2.559 2.283 8.160 0.0192 0.3020 0.6881 32262TIP3 H158295 2.617 2.253 8.230 -0.1451 -0.9709 0.3074 32262TIP3 H258296 2.616 2.295 8.084 -0.3630 -2.7756 -0.2365 32263TIP3 OH258297 9.805 11.715 1.692 0.0151 -0.0902 0.7618 32263TIP3 H158298 9.745 11.743 1.622 -0.2541 -1.5435 0.3772 32263TIP3 H258299 9.754 11.650 1.742 0.2860 0.7565 2.1881 32264TIP3 OH258300 6.288 7.345 0.725 -0.0813 -0.1347 0.3295 32264TIP3 H158301 6.354 7.335 0.795 -1.1840 1.2057 1.6338 32264TIP3 H258302 6.208 7.369 0.772 -0.9842 0.3148 -1.3870 32265TIP3 OH258303 2.956 10.789 2.251 -0.0909 -0.2957 -0.2661 32265TIP3 H158304 2.884 10.833 2.295 -1.0553 -0.9278 -1.1773 32265TIP3 H258305 3.011 10.861 2.218 0.0368 0.1812 0.9326 32266TIP3 OH258306 1.641 4.193 1.677 0.2932 0.2296 -0.6018 32266TIP3 H158307 1.613 4.111 1.718 -2.2636 1.0925 -0.4156 32266TIP3 H258308 1.688 4.166 1.598 -3.6960 -1.6210 -2.6593 32267TIP3 OH258309 11.816 10.451 0.842 -0.0838 -0.0629 0.3713 32267TIP3 H158310 11.838 10.452 0.749 -0.8976 -1.0316 0.1546 32267TIP3 H258311 11.893 10.490 0.885 0.2494 0.5183 -0.7022 32268TIP3 OH258312 7.600 1.571 8.203 0.4726 -0.6188 0.3515 32268TIP3 H158313 7.504 1.570 8.209 0.4882 1.2285 1.7426 32268TIP3 H258314 7.625 1.479 8.200 -1.2567 -1.1802 1.6255 32269TIP3 OH258315 4.938 2.344 0.675 -0.3606 0.7534 -0.0702 32269TIP3 H158316 4.987 2.425 0.658 -1.6946 1.7600 0.6556 32269TIP3 H258317 4.978 2.279 0.618 -0.4528 2.3620 -2.0947 32270TIP3 OH258318 6.950 8.897 2.414 0.7302 0.0476 -0.7406 32270TIP3 H158319 7.030 8.911 2.464 1.0895 -1.0760 -0.9623 32270TIP3 H258320 6.883 8.877 2.479 0.5567 1.2522 -0.5368 32271TIP3 OH258321 5.221 8.755 0.223 -0.0215 0.0563 0.0558 32271TIP3 H158322 5.198 8.695 0.293 -0.1901 1.0806 0.8965 32271TIP3 H258323 5.269 8.701 0.160 -0.3823 -1.0031 0.6602 32272TIP3 OH258324 0.663 8.441 9.056 0.4104 -0.1927 -0.1628 32272TIP3 H158325 0.740 8.444 9.112 -0.7867 1.0220 1.4927 32272TIP3 H258326 0.692 8.392 8.979 3.5167 2.0923 -0.6650 32273TIP3 OH258327 3.394 3.327 9.051 -0.3358 0.1734 0.1644 32273TIP3 H158328 3.336 3.259 9.086 1.9277 -1.2545 1.3978 32273TIP3 H258329 3.424 3.292 8.967 1.4959 -0.8524 1.1853 32274TIP3 OH258330 1.381 11.449 2.387 -0.1488 -0.5096 -0.0194 32274TIP3 H158331 1.371 11.541 2.361 1.7476 -0.4721 -0.7832 32274TIP3 H258332 1.394 11.402 2.304 -1.6693 -1.6026 0.3013 32275TIP3 OH258333 2.593 11.414 2.674 0.6557 0.2535 0.1627 32275TIP3 H158334 2.660 11.347 2.690 1.1723 0.5913 -0.5159 32275TIP3 H258335 2.599 11.473 2.749 1.8649 0.8688 -0.3813 32276TIP3 OH258336 1.224 7.205 8.747 0.3104 0.0302 -0.2409 32276TIP3 H158337 1.308 7.200 8.701 -0.4169 -1.1723 -1.5129 32276TIP3 H258338 1.226 7.290 8.790 3.0140 -0.7699 1.4725 32277TIP3 OH258339 5.986 2.026 8.474 0.0168 -0.4508 -0.1947 32277TIP3 H158340 6.051 2.089 8.444 -0.7082 1.0971 1.3028 32277TIP3 H258341 6.023 1.941 8.453 1.3799 0.4483 -1.5941 32278TIP3 OH258342 5.022 10.832 11.047 0.0616 -0.6760 -0.5465 32278TIP3 H158343 5.067 10.910 0.011 1.8147 -2.0111 0.4212 32278TIP3 H258344 4.942 10.828 0.031 0.1394 0.2525 -0.3267 32279TIP3 OH258345 4.766 11.641 7.426 -0.1101 -0.2637 0.0244 32279TIP3 H158346 4.714 11.678 7.356 0.9906 -0.5920 -1.0031 32279TIP3 H258347 4.794 11.716 7.478 0.7192 0.2067 -1.0664 32280TIP3 OH258348 5.471 7.024 10.686 -0.3647 0.5362 0.0407 32280TIP3 H158349 5.378 7.035 10.667 -0.2769 0.4109 -0.4934 32280TIP3 H258350 5.502 7.112 10.707 -0.5366 0.6303 -0.0993 32281TIP3 OH258351 11.622 10.376 1.056 0.1549 0.0905 -0.0167 32281TIP3 H158352 11.631 10.281 1.056 1.4102 0.1628 1.4334 32281TIP3 H258353 11.677 10.405 0.984 -0.4512 -0.2896 -0.6385 32282TIP3 OH258354 6.615 8.530 7.749 0.0325 0.0554 -0.1060 32282TIP3 H158355 6.668 8.502 7.674 1.2422 2.6900 -0.3419 32282TIP3 H258356 6.654 8.486 7.824 1.3689 0.4911 -0.5316 32283TIP3 OH258357 8.870 2.534 8.963 0.2761 0.0656 0.3528 32283TIP3 H158358 8.938 2.476 8.996 -0.4735 -1.6903 -1.0255 32283TIP3 H258359 8.917 2.604 8.917 1.2263 -1.8506 -1.7966 32284TIP3 OH258360 11.932 11.553 0.964 0.0455 0.6364 -0.0485 32284TIP3 H158361 12.022 11.580 0.982 -0.0580 0.1585 1.2723 32284TIP3 H258362 11.895 11.624 0.912 0.7131 1.5961 0.7637 32285TIP3 OH258363 4.301 2.126 1.207 -0.2834 -0.6864 0.1483 32285TIP3 H158364 4.244 2.069 1.155 1.0510 -0.8128 -1.2595 32285TIP3 H258365 4.308 2.083 1.292 -1.3351 -1.2626 -0.0443 32286TIP3 OH258366 8.920 8.406 1.304 -0.5497 0.7253 0.8639 32286TIP3 H158367 8.918 8.446 1.217 -0.0239 -2.1197 -0.5811 32286TIP3 H258368 8.976 8.463 1.355 2.2312 0.6436 -1.7680 32287TIP3 OH258369 1.314 5.894 10.768 0.3168 -0.4042 0.2218 32287TIP3 H158370 1.299 5.861 10.679 1.3741 -2.3557 0.7016 32287TIP3 H258371 1.254 5.968 10.777 -2.3719 -2.2601 -0.9504 32288TIP3 OH258372 2.415 4.733 9.872 0.2615 -0.0624 0.4123 32288TIP3 H158373 2.451 4.731 9.784 -0.9989 -0.0361 -0.1151 32288TIP3 H258374 2.323 4.710 9.862 -0.0825 0.6528 1.6313 32289TIP3 OH258375 7.249 11.058 0.872 0.5129 0.0010 0.1452 32289TIP3 H158376 7.343 11.043 0.864 0.5730 0.2061 0.4796 32289TIP3 H258377 7.232 11.133 0.815 0.8399 1.0539 1.3846 32290TIP3 OH258378 3.227 8.516 8.337 0.0400 -0.0224 -0.1004 32290TIP3 H158379 3.249 8.606 8.312 -0.9614 -0.2421 -1.9264 32290TIP3 H258380 3.131 8.514 8.336 0.0528 -1.1330 -0.1797 32291TIP3 OH258381 2.089 3.119 1.938 0.3089 0.4143 -0.3715 32291TIP3 H158382 2.010 3.161 1.972 -0.0067 1.0952 -1.8628 32291TIP3 H258383 2.082 3.028 1.967 -1.1857 0.3897 -0.7229 32292TIP3 OH258384 5.769 11.471 3.327 0.0163 -0.0970 0.3419 32292TIP3 H158385 5.837 11.465 3.395 1.0394 0.3303 -0.6025 32292TIP3 H258386 5.757 11.381 3.297 0.7899 -0.0735 -0.0622 32293TIP3 OH258387 8.200 10.864 7.791 0.0720 0.1228 -0.4286 32293TIP3 H158388 8.163 10.806 7.724 0.5268 -1.6041 0.7580 32293TIP3 H258389 8.125 10.892 7.843 0.0890 -1.7271 0.7111 32294TIP3 OH258390 3.006 11.264 2.548 -0.2349 0.0806 -0.1556 32294TIP3 H158391 3.028 11.176 2.578 -0.5961 -0.8040 -2.3493 32294TIP3 H258392 3.091 11.307 2.535 -0.0583 0.0541 0.8619 32295TIP3 OH258393 11.147 11.826 1.254 -0.0810 0.0792 0.3438 32295TIP3 H158394 11.204 11.821 1.331 0.6953 0.6157 -0.1949 32295TIP3 H258395 11.111 11.915 1.256 -0.4561 -0.0692 0.3585 32296TIP3 OH258396 11.422 5.848 10.438 -0.1294 0.0746 0.5635 32296TIP3 H158397 11.334 5.875 10.465 -0.6395 -0.1059 -0.8678 32296TIP3 H258398 11.443 5.774 10.496 -1.0542 -0.1027 0.6857 32297TIP3 OH258399 0.381 1.666 7.018 0.1625 -0.1600 -0.0066 32297TIP3 H158400 0.457 1.675 6.961 -1.0289 -1.6904 -1.9636 32297TIP3 H258401 0.338 1.751 7.013 1.3936 0.5339 0.6740 32298TIP3 OH258402 4.606 0.984 2.313 -0.4164 0.2933 0.5911 32298TIP3 H158403 4.669 0.913 2.298 0.1681 0.9731 -0.2602 32298TIP3 H258404 4.536 0.944 2.365 0.8518 -0.4147 1.8098 32299TIP3 OH258405 7.424 0.295 8.433 -0.2364 -0.7437 -0.4783 32299TIP3 H158406 7.417 0.317 8.526 0.2213 2.9409 -1.1531 32299TIP3 H258407 7.469 0.211 8.431 -0.1249 -0.8528 2.6155 32300TIP3 OH258408 0.713 0.459 9.267 -0.4533 -0.0786 0.3201 32300TIP3 H158409 0.740 0.373 9.299 -2.4355 -0.6748 0.5204 32300TIP3 H258410 0.795 0.505 9.248 0.6649 -2.5623 -1.3063 32301TIP3 OH258411 5.805 2.801 1.040 -0.0125 -0.2886 0.2148 32301TIP3 H158412 5.756 2.853 1.104 0.7508 0.0547 0.5385 32301TIP3 H258413 5.760 2.815 0.957 -0.1383 0.4566 0.4049 32302TIP3 OH258414 1.770 6.607 2.775 0.3457 0.1066 -0.7974 32302TIP3 H158415 1.777 6.519 2.738 1.9896 0.7742 -2.2173 32302TIP3 H258416 1.703 6.650 2.723 0.1924 -0.0285 -0.7114 32303TIP3 OH258417 3.516 6.328 10.246 -0.0532 1.0088 -0.3607 32303TIP3 H158418 3.595 6.301 10.199 0.1364 2.1350 -0.7362 32303TIP3 H258419 3.549 6.375 10.323 -0.3601 -1.1922 1.1957 32304TIP3 OH258420 1.954 6.436 0.521 -0.0258 0.0203 -1.0251 32304TIP3 H158421 1.915 6.480 0.446 -1.7393 0.9417 0.3393 32304TIP3 H258422 1.901 6.463 0.595 1.9841 -0.3736 0.6455 32305TIP3 OH258423 5.962 0.725 10.669 -0.2243 -0.4314 0.0162 32305TIP3 H158424 5.903 0.665 10.624 -0.0787 -1.9504 1.7307 32305TIP3 H258425 6.048 0.707 10.631 -0.2087 -1.2051 0.4043 32306TIP3 OH258426 7.144 2.218 7.807 0.2853 0.5039 -0.2573 32306TIP3 H158427 7.092 2.296 7.789 0.1894 0.8085 1.1752 32306TIP3 H258428 7.196 2.204 7.728 1.9411 3.3162 0.2091 32307TIP3 OH258429 0.105 1.469 0.282 -0.0595 -0.4604 0.4499 32307TIP3 H158430 0.031 1.464 0.220 0.6497 -3.0004 -0.3315 32307TIP3 H258431 0.067 1.442 0.365 -0.3149 -0.3385 0.3757 32308TIP3 OH258432 2.107 4.381 1.250 -0.4597 -0.0191 0.0888 32308TIP3 H158433 2.179 4.318 1.256 -0.2909 -0.0180 -1.5490 32308TIP3 H258434 2.029 4.327 1.242 -0.5514 -0.0068 0.7746 32309TIP3 OH258435 9.229 2.749 8.749 -0.2623 -0.0704 -0.1806 32309TIP3 H158436 9.213 2.735 8.656 -1.1711 1.2083 -0.2433 32309TIP3 H258437 9.308 2.802 8.752 -1.5316 1.9817 -0.4104 32310TIP3 OH258438 4.483 2.809 1.934 0.2052 0.1857 0.1060 32310TIP3 H158439 4.416 2.773 1.877 2.1057 -3.0634 -0.3811 32310TIP3 H258440 4.455 2.784 2.022 -0.5092 1.2494 0.1985 32311TIP3 OH258441 0.030 11.023 0.072 -0.5313 0.2314 -0.2371 32311TIP3 H158442 0.089 10.947 0.075 -0.3776 0.3778 0.5992 32311TIP3 H258443 0.088 11.098 0.064 -0.4513 0.5355 2.5596 32312TIP3 OH258444 4.551 2.075 3.402 0.2351 0.0997 -1.0932 32312TIP3 H158445 4.584 2.127 3.475 0.1223 -0.5167 -0.5986 32312TIP3 H258446 4.612 2.001 3.396 0.3721 0.2550 -1.7660 32313TIP3 OH258447 0.112 8.560 2.439 -0.2391 0.0365 -0.0788 32313TIP3 H158448 0.062 8.588 2.516 -0.4990 2.3818 -1.0218 32313TIP3 H258449 0.050 8.565 2.366 -0.0604 -2.3618 -0.4810 32314TIP3 OH258450 11.390 10.476 9.970 -0.6537 -0.3346 0.4318 32314TIP3 H158451 11.452 10.408 9.996 -1.4901 -0.3153 2.6427 32314TIP3 H258452 11.445 10.544 9.929 0.4671 -1.3260 0.2295 32315TIP3 OH258453 0.009 7.460 1.869 -0.2266 -0.1233 0.2822 32315TIP3 H158454 0.062 7.432 1.795 0.7600 2.2593 -0.0121 32315TIP3 H258455 0.072 7.471 1.941 -0.6499 0.5882 0.5653 32316TIP3 OH258456 6.765 9.844 9.299 0.0301 0.5601 -0.0685 32316TIP3 H158457 6.792 9.932 9.326 -0.4392 0.8729 -0.6012 32316TIP3 H258458 6.781 9.842 9.205 -0.7368 0.3612 -0.1948 32317TIP3 OH258459 4.567 0.631 9.888 -0.1104 0.5231 0.0758 32317TIP3 H158460 4.652 0.668 9.914 0.6592 -0.6600 -0.6842 32317TIP3 H258461 4.574 0.621 9.793 -1.0363 0.2270 0.0358 32318TIP3 OH258462 9.361 1.236 1.281 -0.2039 0.4972 0.2654 32318TIP3 H158463 9.409 1.187 1.214 0.1113 1.1510 0.0046 32318TIP3 H258464 9.271 1.236 1.251 0.3689 3.3234 -1.7576 32319TIP3 OH258465 11.550 8.032 6.574 -0.3143 -0.9824 -0.1749 32319TIP3 H158466 11.493 8.102 6.539 -1.2853 -2.1456 -0.9951 32319TIP3 H258467 11.636 8.074 6.583 -1.1153 0.6247 0.4217 32320TIP3 OH258468 2.317 10.439 0.013 0.1397 -0.2601 -0.7132 32320TIP3 H158469 2.379 10.402 11.018 -0.2398 0.1210 -1.3177 32320TIP3 H258470 2.267 10.363 0.045 1.6372 -0.7401 0.6185 32321TIP3 OH258471 5.795 0.471 3.015 0.0225 -0.5612 -0.0260 32321TIP3 H158472 5.745 0.404 2.969 -0.7855 0.1031 -0.1566 32321TIP3 H258473 5.886 0.441 3.012 -0.0571 -0.7436 -1.6924 32322TIP3 OH258474 3.647 7.702 1.040 -0.1152 -0.0917 0.5690 32322TIP3 H158475 3.574 7.741 0.992 -1.4440 -0.9846 1.7950 32322TIP3 H258476 3.693 7.776 1.078 -0.1284 0.5118 -0.5431 32323TIP3 OH258477 9.797 5.499 3.373 0.0772 0.9084 0.6124 32323TIP3 H158478 9.890 5.505 3.351 0.5151 0.1354 2.0990 32323TIP3 H258479 9.765 5.589 3.363 1.1411 1.3212 0.7323 32324TIP3 OH258480 4.672 8.350 1.511 0.0469 -0.6846 -0.6826 32324TIP3 H158481 4.711 8.362 1.424 0.0984 -0.3883 -0.6227 32324TIP3 H258482 4.742 8.372 1.572 -0.2295 -0.0530 -0.5743 32325TIP3 OH258483 7.269 5.783 8.019 -0.3267 0.2350 -0.0652 32325TIP3 H158484 7.301 5.863 7.976 -0.7356 -0.5504 -1.9238 32325TIP3 H258485 7.266 5.718 7.949 -3.3446 -0.4938 0.6112 32326TIP3 OH258486 0.709 9.952 3.475 0.2117 -0.9473 -0.4063 32326TIP3 H158487 0.636 10.011 3.493 0.4049 -1.0032 0.6441 32326TIP3 H258488 0.673 9.864 3.489 -0.0955 -1.1017 -2.0345 32327TIP3 OH258489 2.030 0.833 7.125 -0.1149 -0.3574 0.1216 32327TIP3 H158490 2.097 0.890 7.086 -1.9414 0.5367 -1.9291 32327TIP3 H258491 1.989 0.790 7.049 -0.3994 -2.6181 1.4647 32328TIP3 OH258492 0.172 11.248 0.055 0.4129 0.3839 -0.2013 32328TIP3 H158493 0.224 11.312 0.005 -0.8820 0.0437 -2.0793 32328TIP3 H258494 0.156 11.291 0.139 1.0461 1.8001 -0.7693 32329TIP3 OH258495 7.711 0.324 1.688 0.2102 0.3568 -0.2026 32329TIP3 H158496 7.673 0.245 1.725 1.0504 1.0391 2.3115 32329TIP3 H258497 7.800 0.299 1.663 -0.7217 -0.4119 -3.0750 32330TIP3 OH258498 1.186 10.345 2.391 -0.4842 -0.6762 -0.9464 32330TIP3 H158499 1.163 10.267 2.440 0.7368 0.2837 1.3403 32330TIP3 H258500 1.180 10.416 2.455 -0.5477 0.9536 -2.6735 32331TIP3 OH258501 0.963 2.684 10.128 0.2389 0.4912 0.0461 32331TIP3 H158502 0.899 2.655 10.193 1.8518 0.5075 1.7260 32331TIP3 H258503 0.935 2.773 10.104 -0.8336 0.1748 0.0805 32332TIP3 OH258504 4.999 5.606 9.098 0.0439 0.2347 -0.2015 32332TIP3 H158505 4.938 5.555 9.150 1.8063 -0.2167 1.5596 32332TIP3 H258506 5.026 5.548 9.027 0.0640 -0.3436 0.2772 32333TIP3 OH258507 5.992 5.067 11.053 0.0712 0.4037 -0.4708 32333TIP3 H158508 6.000 5.019 0.068 -0.3097 0.7611 -0.2224 32333TIP3 H258509 6.041 5.147 11.068 -1.6321 1.3897 0.1295 32334TIP3 OH258510 8.345 4.309 2.744 0.0313 -0.0125 -0.3388 32334TIP3 H158511 8.438 4.323 2.725 -0.1977 1.5595 -0.3998 32334TIP3 H258512 8.299 4.360 2.678 -0.9180 -1.6429 -0.9799 32335TIP3 OH258513 10.621 6.306 8.373 0.4399 -0.2725 0.2933 32335TIP3 H158514 10.647 6.318 8.282 -1.9226 -2.3544 -0.7693 32335TIP3 H258515 10.566 6.381 8.393 1.3504 0.4334 0.2039 32336TIP3 OH258516 9.767 1.230 3.467 0.1319 -0.7523 -0.4954 32336TIP3 H158517 9.808 1.308 3.502 -0.9737 -0.3668 -0.0307 32336TIP3 H258518 9.826 1.201 3.397 0.9817 -0.0069 -0.0983 32337TIP3 OH258519 1.218 6.482 0.285 -0.5323 0.3584 -0.0559 32337TIP3 H158520 1.209 6.411 0.221 0.3639 0.4041 -0.2536 32337TIP3 H258521 1.223 6.562 0.231 1.0214 0.3313 -0.0077 32338TIP3 OH258522 10.579 0.076 9.473 -0.3994 0.0759 0.3377 32338TIP3 H158523 10.581 0.145 9.406 1.2754 -0.7293 -0.5002 32338TIP3 H258524 10.636 0.109 9.543 4.6443 -2.2385 -2.1167 32339TIP3 OH258525 6.706 9.040 9.035 -0.7371 -0.1079 -0.2865 32339TIP3 H158526 6.617 9.019 9.008 -1.0279 1.4249 -0.6147 32339TIP3 H258527 6.711 9.010 9.126 -1.1157 -1.4485 -0.6769 32340TIP3 OH258528 5.993 1.250 2.165 0.9597 -0.2631 0.4348 32340TIP3 H158529 6.046 1.207 2.098 0.9402 -0.0179 0.2635 32340TIP3 H258530 5.962 1.330 2.124 0.6337 -0.3007 0.6093 32341TIP3 OH258531 6.298 1.613 2.639 -0.4772 -0.5843 0.6504 32341TIP3 H158532 6.232 1.664 2.593 0.6175 -0.1563 -0.5171 32341TIP3 H258533 6.347 1.678 2.691 1.4847 -0.1884 -1.5135 32342TIP3 OH258534 7.873 10.654 0.455 -0.7356 0.3832 0.1624 32342TIP3 H158535 7.902 10.564 0.466 0.4447 0.8712 1.2867 32342TIP3 H258536 7.861 10.664 0.360 0.3626 -0.5898 -0.1042 32343TIP3 OH258537 0.881 6.711 1.261 -0.1485 -0.6631 0.3642 32343TIP3 H158538 0.953 6.658 1.227 -1.1081 -2.7290 1.3640 32343TIP3 H258539 0.827 6.731 1.185 0.1069 -1.3359 0.0076 32344TIP3 OH258540 9.825 4.658 2.020 -0.2764 -0.0769 -0.0434 32344TIP3 H158541 9.743 4.615 2.044 0.3718 -0.8079 0.9427 32344TIP3 H258542 9.807 4.752 2.031 -1.1328 -0.1946 -0.3610 32345TIP3 OH258543 0.091 3.309 11.051 0.5606 0.4351 1.0157 32345TIP3 H158544 0.157 3.298 10.983 -1.0168 -0.7663 -0.4322 32345TIP3 H258545 0.096 3.401 0.007 2.3794 0.4843 0.5946 32346TIP3 OH258546 4.730 3.771 1.830 -0.3701 0.4294 1.1648 32346TIP3 H158547 4.721 3.806 1.741 0.0403 0.3549 1.0951 32346TIP3 H258548 4.820 3.741 1.835 -0.2806 0.7822 1.7382 32347TIP3 OH258549 11.566 3.070 2.086 0.7456 -0.3591 -0.3754 32347TIP3 H158550 11.475 3.050 2.062 0.2562 -1.1218 1.8465 32347TIP3 H258551 11.569 3.055 2.180 2.7655 1.3024 -0.1048 32348TIP3 OH258552 4.740 5.288 3.036 -0.2424 0.0120 0.3803 32348TIP3 H158553 4.680 5.293 3.110 -1.3064 -0.1466 -0.4553 32348TIP3 H258554 4.704 5.349 2.971 0.9367 0.5105 0.1613 32349TIP3 OH258555 6.367 3.818 3.488 -0.0309 0.5605 -0.1383 32349TIP3 H158556 6.278 3.788 3.471 -0.4957 -0.8998 3.7678 32349TIP3 H258557 6.357 3.910 3.515 -0.0800 0.8917 -1.2298 32350TIP3 OH258558 0.187 8.583 8.898 -0.0462 0.2558 -0.0135 32350TIP3 H158559 0.253 8.589 8.967 0.1313 -0.3101 -0.1308 32350TIP3 H258560 0.205 8.500 8.854 -0.6311 0.2523 -0.2594 32351TIP3 OH258561 8.635 7.260 9.717 0.1729 0.3049 -0.4940 32351TIP3 H158562 8.552 7.232 9.755 0.4742 -0.3687 -0.3182 32351TIP3 H258563 8.625 7.354 9.704 -1.5607 -0.0861 -2.7467 32352TIP3 OH258564 0.986 7.878 1.887 0.4365 0.0429 -0.2418 32352TIP3 H158565 0.933 7.902 1.964 1.3871 0.9368 0.1584 32352TIP3 H258566 0.925 7.829 1.831 -1.2660 2.3092 -0.5068 32353TIP3 OH258567 3.138 6.620 3.057 0.6603 0.1440 0.0179 32353TIP3 H158568 3.132 6.552 3.125 1.5958 0.3489 0.3152 32353TIP3 H258569 3.230 6.622 3.032 1.3569 3.3493 2.1751 32354TIP3 OH258570 8.672 1.553 1.131 0.2735 0.5327 0.1103 32354TIP3 H158571 8.656 1.627 1.191 0.1916 0.8172 -0.2556 32354TIP3 H258572 8.754 1.575 1.088 1.4552 -0.6939 1.6318 32355TIP3 OH258573 0.522 11.049 10.049 -0.8047 -0.3273 -0.1772 32355TIP3 H158574 0.434 11.081 10.028 -0.6641 -0.0807 -0.3961 32355TIP3 H258575 0.551 11.105 10.121 -0.5186 0.1163 -0.6278 32356TIP3 OH258576 3.589 0.720 7.983 -0.6084 0.1228 0.3381 32356TIP3 H158577 3.666 0.667 7.965 0.2857 -0.1054 4.1040 32356TIP3 H258578 3.515 0.662 7.966 0.0732 -0.3508 -1.2238 32357TIP3 OH258579 0.217 3.605 8.855 -0.3762 0.2934 0.2302 32357TIP3 H158580 0.260 3.641 8.777 1.1251 1.0736 1.3584 32357TIP3 H258581 0.204 3.681 8.911 0.8557 -0.6029 1.7769 32358TIP3 OH258582 3.516 0.167 1.158 -0.0305 -0.3501 0.2595 32358TIP3 H158583 3.464 0.097 1.198 -0.0425 0.1151 1.0893 32358TIP3 H258584 3.603 0.156 1.196 0.7298 -1.6224 -1.7330 32359TIP3 OH258585 10.260 11.614 7.934 -0.5204 -0.5730 -0.6239 32359TIP3 H158586 10.325 11.579 7.995 0.3100 0.3840 -0.9188 32359TIP3 H258587 10.250 11.547 7.867 -0.4362 -1.0682 -0.1413 32360TIP3 OH258588 0.557 4.048 8.203 0.0002 -0.4402 -0.4109 32360TIP3 H158589 0.518 4.130 8.234 1.0674 -0.1052 0.0727 32360TIP3 H258590 0.566 4.060 8.108 1.1776 0.4492 -0.1968 32361TIP3 OH258591 8.701 4.243 2.433 -0.2502 -0.4655 -0.2524 32361TIP3 H158592 8.662 4.164 2.470 -0.3590 0.8788 2.8096 32361TIP3 H258593 8.759 4.276 2.502 0.0518 1.9362 -1.5333 32362TIP3 OH258594 4.799 11.950 7.093 -0.5980 0.0933 0.2511 32362TIP3 H158595 4.831 11.975 7.180 -1.1412 -1.7827 1.0330 32362TIP3 H258596 4.768 12.032 7.055 1.7181 1.3781 0.8886 32363TIP3 OH258597 5.387 9.076 8.324 0.1276 0.2973 -0.0829 32363TIP3 H158598 5.473 9.088 8.365 -0.8300 1.9947 1.5940 32363TIP3 H258599 5.326 9.120 8.384 -1.8837 -0.6410 -1.3531 32364TIP3 OH258600 10.954 3.265 1.340 0.0322 0.6806 0.4070 32364TIP3 H158601 10.935 3.185 1.388 0.9078 0.7341 0.8659 32364TIP3 H258602 10.910 3.254 1.256 -0.3880 -0.0001 0.7096 32365TIP3 OH258603 3.574 7.587 0.027 0.4798 0.0988 0.6473 32365TIP3 H158604 3.606 7.623 11.012 -0.5713 -0.3513 0.0357 32365TIP3 H258605 3.654 7.571 0.078 1.0689 1.5411 0.2245 32366TIP3 OH258606 5.947 2.540 0.306 -0.4083 0.7631 0.1897 32366TIP3 H158607 5.965 2.463 0.360 -1.9053 0.6725 0.6173 32366TIP3 H258608 6.033 2.580 0.292 0.1328 0.3945 2.0672 32367TIP3 OH258609 3.472 10.061 2.572 0.5934 0.3416 0.2585 32367TIP3 H158610 3.397 10.067 2.632 0.4916 2.3447 -0.0009 32367TIP3 H258611 3.439 10.096 2.489 0.6285 -2.6874 -1.1647 32368TIP3 OH258612 2.321 11.455 2.643 0.2735 -0.4616 0.0509 32368TIP3 H158613 2.412 11.437 2.668 0.8732 0.7052 -1.1227 32368TIP3 H258614 2.327 11.535 2.590 -1.6407 0.5388 1.2400 32369TIP3 OH258615 5.364 11.303 10.210 -0.4005 -0.0754 -0.3293 32369TIP3 H158616 5.366 11.207 10.202 -1.9271 -0.0992 -0.7162 32369TIP3 H258617 5.352 11.334 10.120 -1.4500 0.3957 -0.0387 32370TIP3 OH258618 1.298 4.653 7.973 -0.3910 0.5195 -0.6981 32370TIP3 H158619 1.326 4.727 8.027 -0.4450 1.4750 -1.9298 32370TIP3 H258620 1.231 4.690 7.916 -0.8310 -0.6349 -0.9495 32371TIP3 OH258621 1.487 11.671 10.322 -0.2284 -0.8946 -0.2919 32371TIP3 H158622 1.503 11.609 10.393 0.9305 -0.9497 -0.5757 32371TIP3 H258623 1.480 11.616 10.243 0.3116 -0.7245 -0.4703 32372TIP3 OH258624 5.079 7.605 8.632 -0.0462 -0.0533 0.4001 32372TIP3 H158625 5.072 7.699 8.615 -0.5426 -0.0631 0.5396 32372TIP3 H258626 5.123 7.570 8.555 0.1841 0.2981 0.3675 32373TIP3 OH258627 3.711 10.724 2.271 -0.1302 -0.2241 0.0059 32373TIP3 H158628 3.737 10.632 2.273 1.1663 0.1120 -0.1552 32373TIP3 H258629 3.775 10.767 2.329 -1.4854 0.4051 1.0871 32374TIP3 OH258630 0.077 5.561 1.013 -0.8041 -0.0222 -0.0485 32374TIP3 H158631 0.141 5.563 1.084 0.0621 -0.3841 -0.7998 32374TIP3 H258632 0.053 5.653 1.000 0.6236 0.2927 -0.6688 32375TIP3 OH258633 11.228 9.900 2.010 0.3868 0.6458 -0.5423 32375TIP3 H158634 11.318 9.873 2.031 -0.3046 0.0115 1.9392 32375TIP3 H258635 11.217 9.982 2.057 -0.3749 0.6294 -0.6910 32376TIP3 OH258636 10.010 11.153 2.147 -0.8119 0.1210 -0.0050 32376TIP3 H158637 9.915 11.144 2.150 -0.7297 -1.0163 3.0497 32376TIP3 H258638 10.026 11.246 2.167 -1.3017 -0.1613 1.8733 32377TIP3 OH258639 0.221 7.222 0.928 -0.0215 0.2143 0.0320 32377TIP3 H158640 0.314 7.211 0.948 -0.3272 -0.9309 0.9624 32377TIP3 H258641 0.176 7.173 0.996 -1.3708 1.6887 0.2668 32378TIP3 OH258642 4.998 1.496 10.084 0.1850 0.1670 -0.1637 32378TIP3 H158643 5.058 1.558 10.042 -0.7187 0.8933 -0.4051 32378TIP3 H258644 4.912 1.538 10.078 -0.1212 -0.1439 1.5424 32379TIP3 OH258645 11.152 6.304 2.451 0.2650 0.1418 -0.5737 32379TIP3 H158646 11.191 6.344 2.373 1.0048 0.7059 0.0639 32379TIP3 H258647 11.227 6.278 2.505 -0.2330 0.0923 0.1150 32380TIP3 OH258648 2.638 2.800 10.357 0.6088 -0.0035 -0.1054 32380TIP3 H158649 2.574 2.870 10.363 0.2389 -0.4144 1.1887 32380TIP3 H258650 2.586 2.720 10.349 0.6868 -0.6599 3.7783 32381TIP3 OH258651 7.663 4.897 0.294 -0.2702 -0.3393 -0.7247 32381TIP3 H158652 7.567 4.888 0.290 -0.5954 1.8861 0.5222 32381TIP3 H258653 7.694 4.854 0.214 -2.2526 -1.4978 -0.9537 32382TIP3 OH258654 1.240 6.148 2.010 -0.3549 0.0580 -0.3359 32382TIP3 H158655 1.256 6.195 1.928 0.1700 1.8339 0.7287 32382TIP3 H258656 1.205 6.215 2.069 -0.0902 -1.0246 1.1011 32383TIP3 OH258657 9.174 4.204 0.661 0.4371 0.4495 -0.3626 32383TIP3 H158658 9.082 4.231 0.662 1.0610 2.9827 2.2435 32383TIP3 H258659 9.196 4.200 0.567 -2.1313 0.3739 -1.0425 32384TIP3 OH258660 6.623 4.092 8.845 0.3833 -0.7662 -0.0654 32384TIP3 H158661 6.553 4.033 8.815 -2.0272 1.5653 0.6014 32384TIP3 H258662 6.662 4.126 8.765 -0.5132 -0.7347 -0.5013 32385TIP3 OH258663 8.889 8.661 9.016 0.2313 -0.0335 -0.3425 32385TIP3 H158664 8.809 8.619 8.985 -0.4363 -0.0963 1.3366 32385TIP3 H258665 8.914 8.611 9.093 -0.0149 1.9617 1.1311 32386TIP3 OH258666 4.568 11.362 3.000 0.0871 -0.6523 -0.0138 32386TIP3 H158667 4.527 11.398 2.922 -0.6133 -1.4331 -0.0240 32386TIP3 H258668 4.502 11.304 3.038 0.8954 -1.3416 0.4024 32387TIP3 OH258669 4.303 5.044 8.561 -0.0699 -0.1110 0.4030 32387TIP3 H158670 4.259 5.000 8.634 -2.1691 0.9843 -0.1132 32387TIP3 H258671 4.333 5.127 8.598 -1.5740 0.6685 -0.0077 32388TIP3 OH258672 7.009 10.469 3.822 0.2664 0.0615 0.2854 32388TIP3 H158673 6.931 10.513 3.789 0.4179 1.9544 2.2451 32388TIP3 H258674 6.977 10.386 3.856 -0.8906 0.7587 0.9545 32389TIP3 OH258675 8.714 11.203 10.131 -0.2905 0.1846 -0.2149 32389TIP3 H158676 8.766 11.214 10.210 1.7038 -1.5802 -1.1929 32389TIP3 H258677 8.689 11.111 10.131 -3.3180 0.8868 0.0584 32390TIP3 OH258678 0.495 1.282 10.490 -0.9605 -0.5030 -0.1176 32390TIP3 H158679 0.464 1.255 10.576 0.6936 -2.0674 0.0639 32390TIP3 H258680 0.591 1.283 10.498 -0.7747 -0.4030 -1.8446 32391TIP3 OH258681 7.368 10.696 7.365 -0.2344 0.1363 -0.4662 32391TIP3 H158682 7.434 10.760 7.338 0.9541 0.0147 1.8698 32391TIP3 H258683 7.414 10.612 7.364 -1.0016 -0.2905 -0.9059 32392TIP3 OH258684 11.750 11.977 2.889 -0.2442 -0.6005 -0.1958 32392TIP3 H158685 11.794 11.941 2.813 0.1800 0.1027 -0.2935 32392TIP3 H258686 11.712 11.901 2.934 2.2598 -1.4351 0.6778 32393TIP3 OH258687 9.891 10.667 2.861 0.1985 -0.1701 -0.4806 32393TIP3 H158688 9.848 10.647 2.777 -2.4764 0.4015 0.6428 32393TIP3 H258689 9.890 10.584 2.908 0.9144 -0.2913 -0.6698 32394TIP3 OH258690 10.820 4.050 1.193 0.0874 0.1888 -0.5303 32394TIP3 H158691 10.827 3.988 1.265 0.4611 -1.5784 -2.0114 32394TIP3 H258692 10.734 4.090 1.204 0.5277 0.7136 1.4230 32395TIP3 OH258693 4.553 5.266 10.943 0.0770 0.1524 -0.2468 32395TIP3 H158694 4.467 5.305 10.961 -1.9114 -3.2081 -1.4732 32395TIP3 H258695 4.599 5.271 11.026 -2.0328 0.4138 0.9886 32396TIP3 OH258696 8.058 10.643 2.289 0.8594 -0.1725 0.0364 32396TIP3 H158697 8.063 10.646 2.194 -1.0324 0.7857 -0.0567 32396TIP3 H258698 8.046 10.550 2.310 0.7711 -0.3195 -0.6693 32397TIP3 OH258699 6.662 0.962 9.170 0.6169 -0.1905 -0.4797 32397TIP3 H158700 6.715 0.946 9.091 -0.1696 0.5763 -1.1920 32397TIP3 H258701 6.645 1.056 9.168 0.9199 -0.0920 0.8412 32398TIP3 OH258702 2.182 7.459 8.626 0.4705 -0.2573 1.2318 32398TIP3 H158703 2.244 7.499 8.687 1.6482 -1.2456 0.7081 32398TIP3 H258704 2.202 7.366 8.629 0.9704 -0.2708 -1.0938 32399TIP3 OH258705 9.959 5.899 9.897 -0.0633 0.1611 -0.4867 32399TIP3 H158706 9.953 5.814 9.941 1.8823 1.2175 2.0883 32399TIP3 H258707 10.052 5.911 9.879 -0.2468 1.8589 -0.5028 32400TIP3 OH258708 1.211 4.697 6.915 0.1475 -0.4847 0.1007 32400TIP3 H158709 1.158 4.721 6.991 -1.1062 1.3576 -1.2783 32400TIP3 H258710 1.295 4.740 6.930 -0.3058 0.3959 0.1687 32401TIP3 OH258711 3.898 2.070 8.334 -0.2664 0.3657 0.1178 32401TIP3 H158712 3.934 2.087 8.421 0.5610 0.3042 -0.1981 32401TIP3 H258713 3.912 1.976 8.321 3.1583 0.9600 -1.5675 32402TIP3 OH258714 6.551 0.585 4.143 0.1084 -0.8922 0.7153 32402TIP3 H158715 6.604 0.517 4.101 0.2766 0.0665 -0.7085 32402TIP3 H258716 6.578 0.583 4.235 1.1525 -1.7804 0.4119 32403TIP3 OH258717 1.490 5.885 8.935 0.1421 -0.1138 -0.1703 32403TIP3 H158718 1.473 5.826 9.008 -0.2242 -0.9945 -0.9454 32403TIP3 H258719 1.541 5.833 8.873 -0.3597 0.3139 -0.9622 32404TIP3 OH258720 8.112 2.746 2.476 -0.1646 -0.0229 -0.6306 32404TIP3 H158721 8.131 2.672 2.418 -1.5072 -0.0389 -1.0764 32404TIP3 H258722 8.190 2.753 2.532 -0.3129 -2.2618 -0.0433 32405TIP3 OH258723 1.759 2.837 10.308 -0.0719 -0.2593 0.2038 32405TIP3 H158724 1.848 2.841 10.345 0.4057 1.7355 -0.9795 32405TIP3 H258725 1.721 2.758 10.345 2.0879 -0.9968 1.0055 32406TIP3 OH258726 0.804 11.346 2.477 -0.1904 0.0731 0.4534 32406TIP3 H158727 0.858 11.329 2.400 -0.5088 -1.5029 0.5440 32406TIP3 H258728 0.868 11.353 2.549 -0.0580 -1.5419 0.5213 32407TIP3 OH258729 3.935 3.608 8.268 0.0068 -0.2483 -0.0703 32407TIP3 H158730 3.883 3.667 8.213 -0.5539 0.4415 1.1489 32407TIP3 H258731 3.870 3.567 8.325 0.0945 -3.5828 -2.1499 32408TIP3 OH258732 6.837 0.544 0.804 -0.6793 0.9630 0.0138 32408TIP3 H158733 6.794 0.461 0.785 0.9204 0.1165 -0.0936 32408TIP3 H258734 6.856 0.540 0.898 2.0360 -0.1910 -0.4749 32409TIP3 OH258735 4.092 3.372 10.237 0.6330 0.4142 -0.4662 32409TIP3 H158736 4.005 3.394 10.205 -0.0919 -1.5515 0.0155 32409TIP3 H258737 4.136 3.333 10.161 0.4076 -0.3502 -0.2096 32410TIP3 OH258738 12.090 7.854 10.254 -0.0929 -0.5537 -0.4163 32410TIP3 H158739 12.140 7.855 10.335 -0.0627 0.0493 -0.4389 32410TIP3 H258740 12.002 7.884 10.280 0.7835 3.1075 -1.1370 32411TIP3 OH258741 10.424 4.039 10.128 -0.0839 0.1809 0.2935 32411TIP3 H158742 10.329 4.036 10.133 -0.2143 1.8890 -0.3763 32411TIP3 H258743 10.443 4.050 10.035 0.7867 -0.3277 0.3989 32412TIP3 OH258744 4.403 3.126 2.750 -0.7305 0.2083 0.0340 32412TIP3 H158745 4.398 3.196 2.814 -0.6635 1.3363 -1.1528 32412TIP3 H258746 4.434 3.050 2.800 0.3869 1.3235 1.1180 32413TIP3 OH258747 0.733 8.087 2.037 0.1903 0.2772 -0.2625 32413TIP3 H158748 0.669 8.145 1.995 0.6994 0.0260 -1.4381 32413TIP3 H258749 0.762 8.136 2.114 -0.4340 0.9715 -0.4526 32414TIP3 OH258750 11.156 4.777 9.240 -0.2227 -0.4032 0.0971 32414TIP3 H158751 11.157 4.867 9.206 0.6051 -0.1586 0.7036 32414TIP3 H258752 11.214 4.781 9.317 0.1337 -1.5500 -0.0982 32415TIP3 OH258753 8.366 3.611 2.173 0.2229 0.2065 -0.2091 32415TIP3 H158754 8.416 3.598 2.093 0.6059 1.3514 -0.1681 32415TIP3 H258755 8.415 3.677 2.222 -1.2779 1.3475 -0.1624 32416TIP3 OH258756 1.633 2.958 0.157 -0.8316 0.0131 -0.0506 32416TIP3 H158757 1.592 2.922 0.079 -0.0357 0.0442 -0.5016 32416TIP3 H258758 1.607 3.050 0.158 0.9798 0.6252 -1.5970 32417TIP3 OH258759 9.915 6.460 0.016 -0.0865 0.2938 0.2820 32417TIP3 H158760 9.977 6.393 0.045 -0.1619 0.8352 1.7783 32417TIP3 H258761 9.843 6.411 11.044 0.8366 -0.3818 -0.6001 32418TIP3 OH258762 6.276 8.462 1.965 -0.3514 -0.1072 0.2672 32418TIP3 H158763 6.213 8.390 1.967 0.4262 -0.8113 0.1356 32418TIP3 H258764 6.348 8.430 1.911 -0.1873 0.9524 -0.1756 32419TIP3 OH258765 7.488 8.113 0.358 0.4192 0.0238 0.0107 32419TIP3 H158766 7.557 8.091 0.295 -0.2626 -0.1996 -0.6740 32419TIP3 H258767 7.411 8.129 0.303 0.1447 1.1366 0.7020 32420TIP3 OH258768 6.736 9.969 8.515 0.0233 -0.3172 0.4782 32420TIP3 H158769 6.689 9.991 8.596 0.0923 -0.5506 0.5816 32420TIP3 H258770 6.819 9.932 8.545 0.4383 0.4451 0.2918 32421TIP3 OH258771 1.864 5.866 1.126 -0.2061 -0.1363 0.3344 32421TIP3 H158772 1.923 5.895 1.195 1.2973 0.3412 -1.0933 32421TIP3 H258773 1.776 5.882 1.161 0.3701 -2.0256 3.0443 32422TIP3 OH258774 12.006 2.914 8.453 0.4080 -0.5980 -0.3172 32422TIP3 H158775 12.022 3.007 8.471 2.7682 -0.9207 -0.4293 32422TIP3 H258776 11.937 2.889 8.514 2.9123 0.1588 3.1641 32423TIP3 OH258777 2.573 6.824 2.843 -0.1534 0.2999 -0.3668 32423TIP3 H158778 2.588 6.849 2.752 0.6120 -0.9816 -0.6168 32423TIP3 H258779 2.576 6.728 2.842 0.3761 0.2822 1.0873 32424TIP3 OH258780 7.746 4.681 8.385 0.1110 -0.0080 -0.1057 32424TIP3 H158781 7.838 4.657 8.385 -0.0431 -0.6401 -1.0228 32424TIP3 H258782 7.706 4.624 8.319 -1.3883 -1.4928 1.9419 32425TIP3 OH258783 9.688 5.639 2.574 0.3097 -0.0170 -0.5916 32425TIP3 H158784 9.758 5.588 2.614 -0.6543 -1.4527 -0.6484 32425TIP3 H258785 9.609 5.587 2.590 -0.3441 0.1552 -2.9267 32426TIP3 OH258786 1.873 7.531 10.874 -0.4138 0.1918 0.1517 32426TIP3 H158787 1.945 7.560 10.819 -0.3097 -0.7611 -0.2319 32426TIP3 H258788 1.798 7.526 10.815 -0.8160 1.1848 0.5484 32427TIP3 OH258789 4.607 4.367 0.581 -0.1527 -0.0315 -0.0536 32427TIP3 H158790 4.600 4.462 0.585 0.2276 -0.0009 -0.1243 32427TIP3 H258791 4.580 4.338 0.669 -1.9255 0.0269 -0.5327 32428TIP3 OH258792 1.430 3.546 9.299 0.4052 0.1006 0.4963 32428TIP3 H158793 1.346 3.571 9.261 0.6709 0.0826 -0.1189 32428TIP3 H258794 1.417 3.456 9.329 0.8696 -0.7842 -1.7394 32429TIP3 OH258795 11.371 2.313 10.434 -0.1067 0.0186 -0.1305 32429TIP3 H158796 11.372 2.395 10.484 -0.2518 0.3836 -0.7064 32429TIP3 H258797 11.378 2.341 10.342 1.6477 -0.7042 -0.2602 32430TIP3 OH258798 7.874 2.923 1.362 0.0463 0.1473 0.2766 32430TIP3 H158799 7.952 2.874 1.387 0.2096 0.2431 -0.0339 32430TIP3 H258800 7.838 2.874 1.288 -0.1018 0.1890 0.3212 32431TIP3 OH258801 11.818 9.590 8.353 -0.1527 -0.0512 -0.0761 32431TIP3 H158802 11.872 9.669 8.362 0.2071 -0.3065 -0.0052 32431TIP3 H258803 11.879 9.517 8.365 -0.7724 -0.3428 1.5604 32432TIP3 OH258804 10.435 8.972 2.262 0.3072 0.3886 0.4694 32432TIP3 H158805 10.449 8.985 2.356 -1.5779 0.8197 0.7428 32432TIP3 H258806 10.365 9.034 2.240 -0.1200 -0.5593 -0.9519 32433TIP3 OH258807 1.082 9.448 3.392 0.4545 0.2333 -0.6525 32433TIP3 H158808 0.999 9.486 3.422 0.9972 0.3258 0.8256 32433TIP3 H258809 1.082 9.360 3.429 0.7382 0.0142 -1.1751 32434TIP3 OH258810 9.710 1.471 7.789 0.0112 0.7328 0.4343 32434TIP3 H158811 9.711 1.552 7.738 -0.1207 1.2961 1.3002 32434TIP3 H258812 9.646 1.415 7.746 -2.6889 2.4856 1.8842 32435TIP3 OH258813 4.933 3.656 10.971 -0.0394 -0.3964 -0.6282 32435TIP3 H158814 4.914 3.680 11.062 3.0548 -0.0431 0.0501 32435TIP3 H258815 4.893 3.726 10.919 -2.4132 -0.9383 0.3455 32436TIP3 OH258816 0.625 9.299 7.645 -0.0292 0.1890 0.1786 32436TIP3 H158817 0.672 9.376 7.612 0.8590 0.2679 1.5463 32436TIP3 H258818 0.681 9.225 7.623 -0.7079 -0.0529 -0.8076 32437TIP3 OH258819 0.458 2.080 9.188 -0.2011 0.0616 0.0149 32437TIP3 H158820 0.364 2.062 9.186 0.0483 -1.7134 1.4522 32437TIP3 H258821 0.487 2.046 9.273 1.5709 1.5275 0.0526 32438TIP3 OH258822 10.599 10.996 0.046 0.3835 0.7715 -0.5257 32438TIP3 H158823 10.543 10.923 0.071 1.5751 -0.6120 -1.7209 32438TIP3 H258824 10.554 11.073 0.079 -0.2983 -0.5691 1.8922 32439TIP3 OH258825 8.646 8.482 9.233 0.2157 0.7427 -0.3148 32439TIP3 H158826 8.684 8.437 9.308 -2.5621 0.8314 1.2588 32439TIP3 H258827 8.583 8.420 9.197 1.7262 0.5691 -2.8902 32440TIP3 OH258828 9.002 9.090 8.012 0.1146 0.2121 0.0414 32440TIP3 H158829 9.056 9.168 7.998 -1.5202 1.9158 2.5033 32440TIP3 H258830 9.054 9.035 8.070 0.6314 0.1953 -0.4290 32441TIP3 OH258831 7.314 4.402 3.105 0.6836 0.7855 -0.2281 32441TIP3 H158832 7.256 4.345 3.155 -1.6195 -0.9686 -4.3875 32441TIP3 H258833 7.257 4.474 3.075 1.3472 0.6773 -1.8905 32442TIP3 OH258834 8.858 0.581 2.385 -0.2311 0.0550 -0.1540 32442TIP3 H158835 8.860 0.638 2.308 -0.7208 -0.7247 -0.7633 32442TIP3 H258836 8.917 0.623 2.448 -0.1704 0.9414 -0.7846 32443TIP3 OH258837 5.964 0.177 3.421 -0.3159 -0.7082 -0.3617 32443TIP3 H158838 5.871 0.157 3.421 -0.5819 0.4765 -0.6796 32443TIP3 H258839 5.972 0.252 3.479 0.0925 0.6683 -2.1194 32444TIP3 OH258840 1.317 11.212 3.112 -0.8894 0.2409 -0.4766 32444TIP3 H158841 1.411 11.220 3.129 -1.2050 1.2663 0.9768 32444TIP3 H258842 1.307 11.244 3.022 0.0844 0.6068 -0.4735 32445TIP3 OH258843 9.182 5.659 7.618 0.2720 0.4991 -0.0589 32445TIP3 H158844 9.160 5.684 7.528 3.0638 0.4959 -0.8528 32445TIP3 H258845 9.240 5.584 7.608 1.7020 1.3089 1.6171 32446TIP3 OH258846 12.037 3.333 8.102 -0.2025 0.3505 0.3688 32446TIP3 H158847 12.128 3.354 8.081 0.1976 -1.4058 0.2315 32446TIP3 H258848 12.036 3.238 8.116 -2.5296 -0.1989 -2.4388 32447TIP3 OH258849 8.512 10.846 10.210 -0.2884 0.2306 0.4912 32447TIP3 H158850 8.549 10.907 10.274 1.4103 0.5451 -0.7023 32447TIP3 H258851 8.531 10.760 10.245 3.6888 0.2905 -0.9687 32448TIP3 OH258852 2.428 7.404 8.095 0.3269 0.7062 0.1121 32448TIP3 H158853 2.371 7.329 8.110 1.1958 -0.0331 -0.2336 32448TIP3 H258854 2.410 7.462 8.169 -0.5686 0.2992 0.2261 32449TIP3 OH258855 1.828 7.420 3.211 -0.1588 -0.4623 -0.0116 32449TIP3 H158856 1.866 7.332 3.208 0.9428 -0.0455 1.1694 32449TIP3 H258857 1.778 7.422 3.292 0.8252 0.3785 0.5982 32450TIP3 OH258858 8.590 4.378 9.089 -0.1534 -0.3734 -0.1014 32450TIP3 H158859 8.667 4.418 9.130 -0.6119 2.0936 -1.4046 32450TIP3 H258860 8.624 4.302 9.042 1.8796 1.5402 -1.9702 32451TIP3 OH258861 7.568 10.090 9.461 0.0074 -0.3918 0.7547 32451TIP3 H158862 7.643 10.140 9.427 -0.3993 -1.9318 -2.9035 32451TIP3 H258863 7.492 10.129 9.419 -0.6672 -1.8300 0.5600 32452TIP3 OH258864 6.215 1.970 0.543 0.3307 0.5070 -0.1710 32452TIP3 H158865 6.143 2.032 0.551 1.3967 1.7365 0.4077 32452TIP3 H258866 6.176 1.885 0.560 -1.0149 1.1196 -0.0762 32453TIP3 OH258867 4.498 9.471 6.975 0.0311 0.3256 -0.7993 32453TIP3 H158868 4.458 9.558 6.968 -0.3171 0.1154 -1.5060 32453TIP3 H258869 4.554 9.464 6.898 -1.5497 -0.8711 -1.8913 32454TIP3 OH258870 10.083 11.195 10.325 -0.3692 0.1114 -0.4208 32454TIP3 H158871 10.071 11.164 10.414 1.9377 0.7273 0.1694 32454TIP3 H258872 10.162 11.249 10.328 0.0012 -0.1466 -2.8988 32455TIP3 OH258873 8.066 1.379 7.915 0.0270 0.2669 0.3482 32455TIP3 H158874 8.009 1.446 7.953 -0.5004 -0.6597 1.2490 32455TIP3 H258875 8.144 1.379 7.970 -0.1077 -0.0765 0.5379 32456TIP3 OH258876 6.972 8.695 10.664 0.1897 0.2228 -0.6196 32456TIP3 H158877 6.989 8.784 10.694 -0.0303 -0.1394 0.6543 32456TIP3 H258878 7.056 8.663 10.633 0.2489 0.8994 -1.1900 32457TIP3 OH258879 9.384 1.528 2.854 0.1145 0.0586 0.4967 32457TIP3 H158880 9.291 1.515 2.871 0.0193 -1.5208 -0.9434 32457TIP3 H258881 9.392 1.525 2.759 1.7381 -0.6334 0.6169 32458TIP3 OH258882 5.933 3.774 0.199 0.6744 -0.7630 0.2219 32458TIP3 H158883 5.843 3.784 0.169 -0.1707 -4.1112 1.1750 32458TIP3 H258884 5.982 3.841 0.153 -2.0042 0.0305 -1.6901 32459TIP3 OH258885 1.056 10.805 0.763 0.2975 -0.8721 0.2194 32459TIP3 H158886 1.042 10.716 0.732 -0.0466 -0.7030 -0.1195 32459TIP3 H258887 0.974 10.850 0.745 0.3925 -0.5419 0.5892 32460TIP3 OH258888 11.293 5.696 3.153 0.0508 -0.4018 -0.5261 32460TIP3 H158889 11.359 5.762 3.176 1.5784 -1.9793 -0.1578 32460TIP3 H258890 11.343 5.614 3.145 -1.9311 -1.7344 0.0952 32461TIP3 OH258891 5.513 11.075 0.951 0.0769 -0.1906 -0.4557 32461TIP3 H158892 5.568 11.061 1.027 0.2024 -2.2427 -0.8609 32461TIP3 H258893 5.560 11.032 0.879 -0.9826 -0.0518 -1.2556 32462TIP3 OH258894 3.128 8.559 1.098 -0.1587 0.0101 0.1306 32462TIP3 H158895 3.035 8.566 1.078 -0.2299 -1.4891 -0.2225 32462TIP3 H258896 3.149 8.467 1.081 0.7622 -0.3770 2.8316 32463TIP3 OH258897 11.076 10.536 1.817 -0.1936 -0.2033 -0.3715 32463TIP3 H158898 11.074 10.480 1.895 0.4943 -1.1576 -1.0181 32463TIP3 H258899 11.102 10.478 1.746 -0.6796 0.6848 -1.3003 32464TIP3 OH258900 9.630 7.566 0.085 0.1357 0.0722 0.0581 32464TIP3 H158901 9.555 7.608 0.126 0.2501 0.0364 0.3063 32464TIP3 H258902 9.701 7.577 0.148 0.4400 0.4519 -0.3430 32465TIP3 OH258903 0.221 3.849 7.127 -0.2479 -0.0585 0.4873 32465TIP3 H158904 0.237 3.876 7.037 -0.6336 0.2424 0.5052 32465TIP3 H258905 0.221 3.930 7.177 -0.5445 -0.1733 0.6771 32466TIP3 OH258906 11.594 10.225 1.724 -0.2719 0.3459 -0.0050 32466TIP3 H158907 11.657 10.218 1.653 0.8847 0.3451 0.9822 32466TIP3 H258908 11.565 10.316 1.721 1.9588 1.1855 1.2455 32467TIP3 OH258909 9.040 4.489 9.659 -0.3429 0.2005 -0.1909 32467TIP3 H158910 8.945 4.482 9.657 -0.3016 -1.2380 1.2077 32467TIP3 H258911 9.058 4.551 9.731 -0.2165 0.4898 -0.4677 32468TIP3 OH258912 2.722 7.334 10.081 0.0321 0.1783 0.2202 32468TIP3 H158913 2.699 7.350 9.990 0.3193 1.0449 0.2881 32468TIP3 H258914 2.656 7.273 10.113 -0.4546 0.3843 -0.3834 32469TIP3 OH258915 3.133 2.498 8.426 0.5719 0.0085 0.0497 32469TIP3 H158916 3.081 2.429 8.467 1.7346 -0.3054 1.0471 32469TIP3 H258917 3.108 2.495 8.333 -0.1890 -1.0148 0.2718 32470TIP3 OH258918 9.773 7.255 8.425 0.7166 -0.5890 -0.1308 32470TIP3 H158919 9.692 7.290 8.388 -0.1121 -1.5772 0.6875 32470TIP3 H258920 9.830 7.240 8.349 1.2648 2.7332 -0.5283 32471TIP3 OH258921 10.134 11.438 3.678 -0.1088 0.3282 0.8492 32471TIP3 H158922 10.212 11.398 3.716 0.6258 0.2472 -0.6568 32471TIP3 H258923 10.144 11.532 3.696 -0.0183 0.2390 1.2687 32472TIP3 OH258924 12.017 3.264 10.863 -0.2627 0.0355 -0.4554 32472TIP3 H158925 11.975 3.179 10.881 0.1870 -0.0471 0.2438 32472TIP3 H258926 12.077 3.277 10.937 0.0189 0.7425 -0.8019 32473TIP3 OH258927 2.745 4.002 2.710 -0.5281 -0.0169 -0.4209 32473TIP3 H158928 2.698 4.058 2.648 0.6702 -1.6163 -2.9490 32473TIP3 H258929 2.824 4.051 2.731 -1.8778 1.4494 1.6359 32474TIP3 OH258930 0.910 7.040 7.030 -0.5338 0.0272 0.2020 32474TIP3 H158931 0.903 7.032 6.935 -0.2393 2.0346 -0.0364 32474TIP3 H258932 0.929 7.133 7.045 -0.7603 -0.2022 2.2342 32475TIP3 OH258933 6.955 5.189 10.037 0.0118 -0.2359 -0.3275 32475TIP3 H158934 6.974 5.150 10.122 2.4163 0.2366 -0.5819 32475TIP3 H258935 6.893 5.129 9.997 0.6012 -1.7048 0.8502 32476TIP3 OH258936 11.383 4.851 8.252 0.1003 0.3657 -0.1924 32476TIP3 H158937 11.423 4.871 8.337 0.5696 0.0401 -0.3320 32476TIP3 H258938 11.320 4.782 8.270 -0.7031 1.1639 0.0985 32477TIP3 OH258939 8.339 4.479 11.027 -0.6539 0.0163 -0.5836 32477TIP3 H158940 8.266 4.419 11.041 -1.5944 1.5941 1.9384 32477TIP3 H258941 8.416 4.423 11.023 -1.5075 -1.4171 1.4581 32478TIP3 OH258942 5.966 9.482 9.751 -0.1071 -0.2767 0.4378 32478TIP3 H158943 5.870 9.475 9.757 -0.1257 -0.5165 -0.0503 32478TIP3 H258944 5.999 9.416 9.812 -0.2498 -0.1563 0.6490 32479TIP3 OH258945 6.871 0.717 9.600 -0.0097 0.6905 -0.0536 32479TIP3 H158946 6.913 0.734 9.684 0.0827 1.8248 -0.3111 32479TIP3 H258947 6.862 0.622 9.596 0.4033 0.5958 1.0305 32480TIP3 OH258948 9.001 7.913 7.870 0.1795 -0.2614 -0.1313 32480TIP3 H158949 8.910 7.895 7.845 1.3160 -4.3361 -2.2130 32480TIP3 H258950 9.037 7.959 7.795 0.4655 -1.1143 -0.5290 32481TIP3 OH258951 9.638 8.160 0.918 0.2690 0.4518 0.1440 32481TIP3 H158952 9.569 8.218 0.949 0.7285 0.8337 0.4670 32481TIP3 H258953 9.625 8.156 0.823 -0.9815 -0.5112 0.3306 32482TIP3 OH258954 9.433 5.038 1.052 -0.1850 -0.2786 0.5274 32482TIP3 H158955 9.432 5.024 1.147 -1.4032 0.9344 0.7119 32482TIP3 H258956 9.524 5.060 1.032 0.1956 -1.0623 1.3154 32483TIP3 OH258957 1.742 2.563 10.355 -0.1384 -0.2084 -0.1740 32483TIP3 H158958 1.793 2.484 10.372 -0.4382 -0.3886 -0.0994 32483TIP3 H258959 1.659 2.548 10.400 0.0968 0.4859 0.5280 32484TIP3 OH258960 5.096 7.970 2.480 0.1399 -0.3036 0.5416 32484TIP3 H158961 5.004 7.964 2.509 -0.2002 2.5780 0.3850 32484TIP3 H258962 5.109 7.893 2.425 -1.8440 -1.3622 1.4443 32485TIP3 OH258963 4.711 0.026 0.543 0.5106 -0.0285 0.1743 32485TIP3 H158964 4.696 0.103 0.488 0.4364 0.9364 1.4713 32485TIP3 H258965 4.749 0.062 0.624 -1.8528 -1.0365 1.8359 32486TIP3 OH258966 7.568 4.741 9.757 0.1978 -0.2428 0.2974 32486TIP3 H158967 7.625 4.667 9.776 0.5383 0.0116 0.2960 32486TIP3 H258968 7.542 4.775 9.842 0.2048 -0.2461 0.3008 32487TIP3 OH258969 10.405 3.448 8.804 -0.5009 0.7506 0.3867 32487TIP3 H158970 10.311 3.442 8.822 -0.4096 -1.0450 0.3650 32487TIP3 H258971 10.418 3.393 8.727 0.7412 0.0984 1.0449 32488TIP3 OH258972 4.747 11.902 1.626 -0.3991 0.1528 0.3604 32488TIP3 H158973 4.719 11.842 1.694 1.8119 0.0133 1.2163 32488TIP3 H258974 4.811 11.853 1.574 0.8404 1.4545 0.5772 32489TIP3 OH258975 0.582 6.645 0.145 0.8229 -0.2663 0.4911 32489TIP3 H158976 0.632 6.581 0.095 1.2299 -0.1309 0.7255 32489TIP3 H258977 0.631 6.726 0.138 0.4705 -0.0510 0.4577 32490TIP3 OH258978 2.394 6.720 2.434 0.2505 -0.0403 0.3535 32490TIP3 H158979 2.322 6.775 2.466 0.2087 0.5096 -0.6522 32490TIP3 H258980 2.461 6.782 2.405 -0.7028 -0.3623 -2.9516 32491TIP3 OH258981 5.305 6.899 2.688 -0.2590 -0.2230 0.2548 32491TIP3 H158982 5.221 6.866 2.720 -0.8638 2.6058 1.9161 32491TIP3 H258983 5.349 6.931 2.767 1.6997 -0.2249 -0.8011 32492TIP3 OH258984 11.746 7.346 7.100 0.7764 0.1838 0.0193 32492TIP3 H158985 11.652 7.338 7.082 0.7118 -0.7693 0.6627 32492TIP3 H258986 11.758 7.301 7.184 1.5948 1.4767 0.6260 32493TIP3 OH258987 11.545 11.960 0.620 0.1221 -0.2354 0.1878 32493TIP3 H158988 11.471 12.012 0.590 0.9676 0.7589 -0.2416 32493TIP3 H258989 11.533 11.875 0.579 -0.8193 -0.1113 0.1929 32494TIP3 OH258990 7.216 3.791 9.069 -0.3116 -0.2556 -0.3718 32494TIP3 H158991 7.198 3.698 9.055 1.0222 -0.5405 -0.3027 32494TIP3 H258992 7.276 3.794 9.143 -1.9844 0.8234 1.0206 32495TIP3 OH258993 7.595 1.553 1.510 -0.0093 -0.2229 0.1934 32495TIP3 H158994 7.560 1.470 1.477 1.3957 -1.0099 0.6144 32495TIP3 H258995 7.522 1.614 1.503 -1.0727 -1.4881 -0.1390 32496TIP3 OH258996 2.376 11.695 1.566 0.7587 0.0624 -0.6426 32496TIP3 H158997 2.426 11.693 1.485 -0.1559 2.6702 -1.3383 32496TIP3 H258998 2.420 11.761 1.620 -0.4935 0.6299 -0.2920 32497TIP3 OH258999 2.347 10.836 1.755 0.2177 0.5239 -0.1291 32497TIP3 H159000 2.353 10.916 1.703 1.8200 0.9118 0.5970 32497TIP3 H259001 2.330 10.767 1.691 -0.8760 1.3783 -0.7985 32498TIP3 OH259002 8.646 5.442 2.110 0.1701 0.1581 -0.3849 32498TIP3 H159003 8.552 5.428 2.112 0.2884 -0.7408 -0.6680 32498TIP3 H259004 8.667 5.452 2.017 0.6909 -2.2334 -0.5722 32499TIP3 OH259005 7.605 3.095 2.856 -0.3784 0.6729 -0.3245 32499TIP3 H159006 7.635 3.158 2.921 2.4291 0.1301 -0.9415 32499TIP3 H259007 7.616 3.139 2.772 -0.9410 0.2786 -0.6126 32500TIP3 OH259008 6.209 1.203 10.356 -0.1379 -0.6379 -0.0915 32500TIP3 H159009 6.279 1.239 10.410 -0.5667 -0.3970 0.3062 32500TIP3 H259010 6.165 1.140 10.413 1.4307 -2.8491 -1.1808 32501TIP3 OH259011 2.222 7.961 0.758 -0.0952 -0.3900 -0.4614 32501TIP3 H159012 2.279 7.946 0.683 -0.3447 1.1300 -1.0094 32501TIP3 H259013 2.267 7.922 0.833 -0.1108 -2.4454 -1.4725 32502TIP3 OH259014 3.163 11.172 2.840 0.3883 -0.0921 -0.2115 32502TIP3 H159015 3.152 11.245 2.779 -1.0257 0.9957 1.2928 32502TIP3 H259016 3.111 11.101 2.801 -0.0636 0.4135 -0.5431 32503TIP3 OH259017 8.160 5.965 8.147 -0.4601 0.3364 -0.0768 32503TIP3 H159018 8.106 6.033 8.107 -0.8673 -0.8397 -1.6416 32503TIP3 H259019 8.152 5.980 8.242 -0.1868 2.6650 -0.3853 32504TIP3 OH259020 0.231 4.266 0.214 -0.1746 -0.2663 0.4590 32504TIP3 H159021 0.285 4.214 0.273 -1.8661 -1.8677 0.6622 32504TIP3 H259022 0.167 4.205 0.179 -0.7161 1.1689 -1.2174 32505TIP3 OH259023 8.751 10.912 7.726 -0.2723 0.6650 -0.2543 32505TIP3 H159024 8.739 10.919 7.631 -0.5336 -0.5214 -0.3309 32505TIP3 H259025 8.825 10.853 7.737 -2.3161 -2.0439 0.2208 32506TIP3 OH259026 2.641 8.280 9.679 -0.0609 -0.8806 -0.4789 32506TIP3 H159027 2.574 8.255 9.742 0.3991 -2.8450 -0.7023 32506TIP3 H259028 2.724 8.263 9.725 0.2794 -0.3506 -0.8849 32507TIP3 OH259029 1.415 3.950 9.821 0.3152 0.0657 0.2000 32507TIP3 H159030 1.477 3.880 9.843 1.6766 1.4309 0.8986 32507TIP3 H259031 1.439 3.978 9.733 0.9586 0.8195 0.5967 32508TIP3 OH259032 0.948 3.492 0.714 -0.0692 -0.1407 -0.1563 32508TIP3 H159033 0.862 3.530 0.731 0.2774 -1.0501 5.1230 32508TIP3 H259034 0.931 3.398 0.706 0.4253 -0.5968 2.9849 32509TIP3 OH259035 9.260 2.694 2.392 -0.0704 -0.3409 -0.5580 32509TIP3 H159036 9.308 2.764 2.348 0.2589 -0.4167 -0.3226 32509TIP3 H259037 9.318 2.667 2.463 -0.6761 -0.0884 0.0452 32510TIP3 OH259038 4.090 4.913 8.674 -0.0931 0.1888 -0.4863 32510TIP3 H159039 4.077 4.957 8.758 -0.3008 0.8912 -0.8748 32510TIP3 H259040 4.097 4.820 8.696 1.2250 0.4681 0.4621 32511TIP3 OH259041 8.158 9.087 1.565 -0.1716 -0.0606 0.3840 32511TIP3 H159042 8.214 9.160 1.590 -2.9761 2.9416 -1.4077 32511TIP3 H259043 8.206 9.043 1.495 0.6503 1.4301 -0.0347 32512TIP3 OH259044 9.577 0.724 2.468 -0.0710 0.0712 -0.1794 32512TIP3 H159045 9.596 0.683 2.384 -0.3786 1.4914 -0.9585 32512TIP3 H259046 9.481 0.728 2.472 -0.0416 1.4163 -0.4769 32513TIP3 OH259047 6.210 10.273 3.410 -0.2002 -1.0629 -0.1594 32513TIP3 H159048 6.145 10.206 3.432 -0.0661 -0.9351 0.6673 32513TIP3 H259049 6.270 10.274 3.485 -0.9105 0.8658 0.4510 32514TIP3 OH259050 8.663 1.341 2.994 -0.9274 0.2165 -0.0105 32514TIP3 H159051 8.685 1.432 2.974 -1.6288 0.5532 0.7017 32514TIP3 H259052 8.687 1.292 2.915 3.2599 0.3652 0.9320 32515TIP3 OH259053 5.036 12.066 1.649 0.2117 0.4136 -0.0234 32515TIP3 H159054 4.988 11.984 1.640 2.0143 -1.3393 3.9708 32515TIP3 H259055 5.053 12.094 1.559 -2.3445 -2.3853 -1.5424 32516TIP3 OH259056 10.130 9.579 0.265 -0.4352 -0.0031 0.5084 32516TIP3 H159057 10.215 9.621 0.251 -0.0303 -0.4999 1.3363 32516TIP3 H259058 10.088 9.632 0.333 -1.4924 1.1826 -1.0216 32517TIP3 OH259059 5.425 8.920 3.398 0.0782 0.4884 -0.7177 32517TIP3 H159060 5.444 8.936 3.490 0.5471 -3.7605 0.0951 32517TIP3 H259061 5.511 8.921 3.355 -0.1350 2.4152 -1.2248 32518TIP3 OH259062 10.731 4.636 2.612 0.4081 0.4247 -0.2518 32518TIP3 H159063 10.798 4.684 2.660 1.1429 0.4064 -1.2520 32518TIP3 H259064 10.703 4.567 2.673 1.2104 0.5049 0.2205 32519TIP3 OH259065 4.105 9.085 0.857 0.2118 -0.0593 0.1954 32519TIP3 H159066 4.039 9.112 0.792 -1.7748 1.0290 2.4899 32519TIP3 H259067 4.103 8.990 0.855 -3.2163 -0.1837 1.6423 32520TIP3 OH259068 10.812 2.402 1.338 0.0316 0.5569 0.0457 32520TIP3 H159069 10.835 2.310 1.321 -1.4548 0.2541 -0.5042 32520TIP3 H259070 10.725 2.412 1.299 -0.4529 1.8145 1.3919 32521TIP3 OH259071 0.984 12.092 9.667 0.0063 -0.7408 0.0087 32521TIP3 H159072 0.944 12.158 9.611 0.8567 -0.1639 0.0642 32521TIP3 H259073 1.070 12.077 9.629 0.9984 0.3852 1.7025 32522TIP3 OH259074 3.229 4.393 10.860 -0.3423 0.5776 0.0554 32522TIP3 H159075 3.264 4.480 10.877 -0.3760 1.2963 -2.9763 32522TIP3 H259076 3.163 4.406 10.792 1.5405 -2.0239 -2.5512 32523TIP3 OH259077 0.625 10.501 0.838 -0.0883 -0.4136 -0.0193 32523TIP3 H159078 0.620 10.592 0.809 1.6513 -0.3604 -0.2488 32523TIP3 H259079 0.687 10.503 0.912 -1.0067 -1.2349 0.7971 32524TIP3 OH259080 7.618 2.749 9.118 0.0555 0.0933 0.4463 32524TIP3 H159081 7.557 2.744 9.045 -1.0755 0.8147 1.3031 32524TIP3 H259082 7.610 2.665 9.163 -0.2175 0.1274 0.4662 32525TIP3 OH259083 0.545 12.064 8.650 -0.2141 -0.6626 -0.6087 32525TIP3 H159084 0.547 12.158 8.667 -0.1694 -0.4352 -1.7847 32525TIP3 H259085 0.552 12.024 8.737 1.1124 0.4089 -0.1778 32526TIP3 OH259086 5.605 2.862 0.011 -0.7012 0.4589 -0.1831 32526TIP3 H159087 5.691 2.835 0.045 0.4581 0.6675 -2.7386 32526TIP3 H259088 5.584 2.941 0.059 0.4715 0.3327 0.5877 32527TIP3 OH259089 6.356 6.757 2.438 0.3700 -0.2530 -0.3505 32527TIP3 H159090 6.432 6.698 2.439 0.5300 -0.0463 0.6961 32527TIP3 H259091 6.353 6.793 2.526 -0.6842 0.0882 -0.5184 32528TIP3 OH259092 8.702 9.117 1.568 -0.2585 -0.8505 0.4594 32528TIP3 H159093 8.788 9.153 1.543 0.1545 -0.8250 1.8294 32528TIP3 H259094 8.649 9.193 1.590 0.2490 -0.9662 2.2318 32529TIP3 OH259095 9.554 7.344 0.655 0.5523 -0.1915 -0.3040 32529TIP3 H159096 9.622 7.306 0.710 -0.1728 -3.4797 -1.4906 32529TIP3 H259097 9.595 7.353 0.569 0.9219 2.6429 0.0486 32530TIP3 OH259098 11.645 2.650 9.928 0.1830 0.0425 0.2831 32530TIP3 H159099 11.579 2.581 9.930 -0.1592 0.3291 -0.5571 32530TIP3 H259100 11.679 2.647 9.839 2.1658 -0.8815 0.9985 32531TIP3 OH259101 7.111 3.839 1.635 -0.1974 1.0605 -0.2541 32531TIP3 H159102 7.074 3.867 1.552 -1.7895 0.5143 0.2364 32531TIP3 H259103 7.049 3.869 1.701 0.1979 0.0662 0.6030 32532TIP3 OH259104 10.948 10.770 2.908 0.1978 0.4334 0.1009 32532TIP3 H159105 11.022 10.711 2.918 0.7602 1.4134 2.0390 32532TIP3 H259106 10.887 10.745 2.977 -1.1010 -0.0289 -1.1479 32533TIP3 OH259107 6.571 10.833 0.286 0.2127 0.2638 0.1578 32533TIP3 H159108 6.574 10.827 0.382 0.5144 1.3558 0.2258 32533TIP3 H259109 6.530 10.917 0.268 -0.2367 -0.1212 -0.6877 32534TIP3 OH259110 10.158 10.946 8.491 -0.4577 0.0074 -0.6989 32534TIP3 H159111 10.156 10.984 8.403 2.4341 0.4868 -0.6553 32534TIP3 H259112 10.149 10.851 8.476 0.1033 0.0708 -1.5506 32535TIP3 OH259113 10.721 10.732 10.330 0.3734 -0.9574 -0.0531 32535TIP3 H159114 10.723 10.655 10.274 1.6621 -0.4410 -0.7699 32535TIP3 H259115 10.786 10.791 10.292 2.4331 -1.1647 2.7860 32536TIP3 OH259116 4.660 10.432 0.538 -0.0354 0.1444 0.5738 32536TIP3 H159117 4.643 10.479 0.619 1.0902 0.7179 0.4972 32536TIP3 H259118 4.739 10.381 0.557 0.7511 0.9568 -0.4105 32537TIP3 OH259119 8.081 7.039 10.743 0.2006 -0.0131 -0.3289 32537TIP3 H159120 8.100 6.974 10.810 0.3948 -0.4970 -0.8401 32537TIP3 H259121 8.140 7.112 10.763 1.3939 -0.7890 -0.8718 32538TIP3 OH259122 7.295 2.189 8.203 0.0300 0.0653 -0.1357 32538TIP3 H159123 7.318 2.145 8.285 0.3427 1.8446 0.7862 32538TIP3 H259124 7.354 2.153 8.138 -0.5688 -1.7639 0.2794 32539TIP3 OH259125 7.836 10.288 9.651 -0.5518 0.2405 0.1741 32539TIP3 H159126 7.838 10.351 9.579 -1.1473 -0.6745 -0.6683 32539TIP3 H259127 7.844 10.342 9.730 1.1327 1.2060 -0.5793 32540TIP3 OH259128 11.811 1.262 9.583 -0.2906 0.2098 0.0841 32540TIP3 H159129 11.884 1.206 9.558 -0.6673 0.2832 -1.2634 32540TIP3 H259130 11.778 1.298 9.500 -0.6601 1.6659 0.8180 32541TIP3 OH259131 11.608 9.981 10.271 -0.2016 0.3131 0.0988 32541TIP3 H159132 11.671 9.933 10.325 0.8643 1.0526 -0.4414 32541TIP3 H259133 11.618 10.072 10.298 0.7633 0.7875 -1.6556 32542TIP3 OH259134 9.325 6.550 0.726 -0.7179 -0.2264 -0.1580 32542TIP3 H159135 9.302 6.639 0.700 0.2969 0.0033 -0.3001 32542TIP3 H259136 9.384 6.561 0.801 0.4744 -0.7040 -0.9846 32543TIP3 OH259137 9.562 2.298 10.095 0.0905 0.3499 0.4051 32543TIP3 H159138 9.517 2.214 10.086 0.0980 0.4286 -0.4683 32543TIP3 H259139 9.492 2.364 10.084 0.5263 0.4912 -2.0063 32544TIP3 OH259140 11.541 10.759 10.420 0.5660 0.6349 0.2985 32544TIP3 H159141 11.460 10.796 10.455 0.2440 0.0920 0.1431 32544TIP3 H259142 11.549 10.796 10.332 1.0944 1.5812 0.7269 32545TIP3 OH259143 11.811 7.200 7.838 -0.2790 0.2017 -0.0495 32545TIP3 H159144 11.778 7.141 7.905 1.1629 -1.1507 -0.4727 32545TIP3 H259145 11.797 7.155 7.756 -1.4333 1.5676 -0.6463 32546TIP3 OH259146 6.362 1.589 1.324 0.0430 0.2287 0.1655 32546TIP3 H159147 6.306 1.552 1.392 -3.6963 -2.4706 -3.8540 32546TIP3 H259148 6.416 1.516 1.295 -0.2851 0.5520 -1.3515 32547TIP3 OH259149 0.437 9.959 7.887 0.6137 0.4115 -0.0457 32547TIP3 H159150 0.459 9.866 7.880 -0.3794 0.1391 0.4075 32547TIP3 H259151 0.450 9.980 7.979 -3.5452 -0.4575 0.9324 32548TIP3 OH259152 9.265 8.446 1.568 -0.2507 -0.2927 -0.0344 32548TIP3 H159153 9.192 8.508 1.561 -1.2290 -1.4674 -0.6573 32548TIP3 H259154 9.246 8.379 1.503 1.3549 -0.6868 -0.1367 32549TIP3 OH259155 9.862 1.205 10.756 0.4530 0.0229 0.1934 32549TIP3 H159156 9.882 1.203 10.850 1.3154 0.2598 0.0242 32549TIP3 H259157 9.809 1.127 10.741 -0.0242 0.1915 0.9485 32550TIP3 OH259158 7.431 6.596 9.318 -0.0426 0.2828 0.2577 32550TIP3 H159159 7.366 6.606 9.249 1.3248 -0.0413 -1.1567 32550TIP3 H259160 7.450 6.685 9.347 -1.0940 0.3768 0.6761 32551TIP3 OH259161 11.186 7.994 9.186 -0.5421 0.9879 0.1699 32551TIP3 H159162 11.147 8.013 9.100 0.2221 0.1891 -0.3747 32551TIP3 H259163 11.170 8.072 9.238 1.3558 2.6494 -1.5585 32552TIP3 OH259164 6.632 9.292 10.499 -0.0609 -0.2299 1.1595 32552TIP3 H159165 6.640 9.219 10.437 -0.2755 -0.3151 1.2320 32552TIP3 H259166 6.538 9.313 10.499 0.0827 0.4526 0.6646 32553TIP3 OH259167 8.117 6.297 5.842 -0.1722 -0.0756 0.3142 32553TIP3 H159168 8.054 6.339 5.901 -2.0223 -0.7269 -1.1194 32553TIP3 H259169 8.087 6.320 5.754 -1.2748 -4.1528 -0.5910 32554TIP3 OH259170 0.594 10.693 9.276 -0.1085 -0.5918 -0.1471 32554TIP3 H159171 0.681 10.724 9.248 0.5637 -3.3312 -1.4795 32554TIP3 H259172 0.535 10.720 9.205 -0.2789 0.8303 0.5147 32555TIP3 OH259173 10.504 8.448 3.128 -0.1916 1.0749 0.0425 32555TIP3 H159174 10.480 8.527 3.177 3.3346 1.9251 0.6883 32555TIP3 H259175 10.513 8.479 3.038 0.7866 1.3565 0.2255 32556TIP3 OH259176 10.782 2.549 8.712 0.4853 0.0074 -0.5901 32556TIP3 H159177 10.724 2.490 8.664 1.0480 -1.8325 0.8688 32556TIP3 H259178 10.734 2.569 8.793 0.5650 1.0874 -0.7921 32557TIP3 OH259179 3.207 4.610 3.120 0.1222 -0.2648 0.7938 32557TIP3 H159180 3.268 4.659 3.064 0.7397 -0.2287 1.4922 32557TIP3 H259181 3.214 4.652 3.205 -1.6643 0.4075 0.6422 32558TIP3 OH259182 11.911 11.730 8.411 -0.4628 0.3431 -0.0587 32558TIP3 H159183 11.929 11.739 8.317 -1.2184 0.9900 -0.1544 32558TIP3 H259184 11.816 11.739 8.418 -0.6414 -1.4500 0.5784 32559TIP3 OH259185 11.652 6.804 0.320 -0.2962 -0.5909 0.5945 32559TIP3 H159186 11.686 6.746 0.388 -0.2189 1.0220 1.9909 32559TIP3 H259187 11.565 6.830 0.351 -0.7352 -0.6998 -0.4781 32560TIP3 OH259188 8.821 11.468 0.612 0.0154 -0.0378 -0.1946 32560TIP3 H159189 8.909 11.484 0.647 -0.1091 -0.4526 0.3131 32560TIP3 H259190 8.810 11.536 0.545 0.5874 0.2351 -0.0223 32561TIP3 OH259191 9.282 9.561 3.096 -0.3447 0.2959 0.4644 32561TIP3 H159192 9.356 9.501 3.088 1.1424 1.8567 1.6759 32561TIP3 H259193 9.269 9.570 3.190 -2.7697 -0.6759 0.2801 32562TIP3 OH259194 12.001 0.171 7.409 0.3076 -0.4227 -0.4142 32562TIP3 H159195 11.997 0.266 7.416 -0.7221 -0.4987 0.2193 32562TIP3 H259196 11.918 0.146 7.367 0.0115 -1.1168 0.5416 32563TIP3 OH259197 7.629 0.816 1.084 0.1438 0.2182 0.1496 32563TIP3 H159198 7.637 0.870 1.163 -1.0861 1.5139 -0.5702 32563TIP3 H259199 7.544 0.772 1.094 0.7150 -0.8942 0.2839 32564TIP3 OH259200 9.006 9.804 10.320 0.5098 -0.1471 0.4907 32564TIP3 H159201 9.048 9.830 10.237 -2.2736 0.9181 -0.7106 32564TIP3 H259202 8.995 9.709 10.312 1.9658 -0.3331 0.5046 32565TIP3 OH259203 9.239 5.778 9.865 0.0019 0.8054 -0.3006 32565TIP3 H159204 9.174 5.758 9.797 0.5237 -1.6236 -0.1821 32565TIP3 H259205 9.249 5.696 9.914 1.2361 1.8713 1.3551 32566TIP3 OH259206 0.029 4.477 7.937 1.0900 -0.4057 -0.5516 32566TIP3 H159207 12.121 4.448 7.988 0.0889 -2.0275 -2.7724 32566TIP3 H259208 0.020 4.572 7.930 0.5672 -0.3112 1.1407 32567TIP3 OH259209 10.426 3.590 1.281 0.1270 0.1893 -0.6368 32567TIP3 H159210 10.515 3.600 1.314 -0.1190 2.0084 -0.4562 32567TIP3 H259211 10.435 3.528 1.208 1.4346 -0.1364 -0.2224 32568TIP3 OH259212 5.896 1.701 0.040 0.1765 0.3096 -0.4242 32568TIP3 H159213 5.927 1.790 0.057 -0.1217 0.2249 0.6672 32568TIP3 H259214 5.858 1.673 0.124 1.0031 -1.1394 -0.5108 32569TIP3 OH259215 0.594 10.410 10.505 -0.3176 -0.0632 0.0241 32569TIP3 H159216 0.528 10.462 10.551 -0.3150 0.1065 -0.1646 32569TIP3 H259217 0.672 10.465 10.503 -0.2740 -0.1268 -0.0582 32570TIP3 OH259218 5.096 2.235 8.263 0.3494 -0.2911 -0.0220 32570TIP3 H159219 5.182 2.207 8.230 0.9983 0.7655 0.7095 32570TIP3 H259220 5.035 2.212 8.192 1.4187 0.1040 -1.1151 32571TIP3 OH259221 6.661 3.251 2.272 0.1958 0.2980 -0.0880 32571TIP3 H159222 6.672 3.162 2.306 -0.8162 0.7554 1.5439 32571TIP3 H259223 6.569 3.257 2.248 0.0508 1.1613 0.6359 32572TIP3 OH259224 9.270 5.503 2.021 -0.9443 -0.4800 -0.0755 32572TIP3 H159225 9.321 5.434 2.063 -0.9964 -1.7850 -2.0110 32572TIP3 H259226 9.329 5.578 2.017 -0.8984 -0.3466 2.1035 32573TIP3 OH259227 8.800 11.499 9.472 0.2498 0.0663 -0.8357 32573TIP3 H159228 8.799 11.405 9.494 -0.4967 -0.0506 -1.3161 32573TIP3 H259229 8.886 11.529 9.499 -0.4550 -0.1178 1.9076 32574TIP3 OH259230 5.328 8.123 10.395 -0.1343 0.5084 0.1047 32574TIP3 H159231 5.280 8.130 10.312 0.0741 1.4762 0.0523 32574TIP3 H259232 5.420 8.120 10.369 -0.0423 1.3247 0.3144 32575TIP3 OH259233 3.742 2.936 0.906 0.0750 -0.2356 0.6543 32575TIP3 H159234 3.821 2.902 0.864 -0.8997 -1.3102 -0.3972 32575TIP3 H259235 3.685 2.860 0.916 -2.2128 0.9811 -1.8009 32576TIP3 OH259236 2.578 0.921 3.669 0.0536 -0.4367 0.3202 32576TIP3 H159237 2.513 0.980 3.707 -1.1174 -1.0063 -0.7356 32576TIP3 H259238 2.649 0.918 3.734 -0.2160 1.4797 0.7618 32577TIP3 OH259239 8.138 4.913 1.498 0.1361 -0.4161 -0.2977 32577TIP3 H159240 8.198 4.887 1.567 0.4639 -0.0052 -0.4229 32577TIP3 H259241 8.193 4.926 1.421 -0.1769 -0.5170 -0.5415 32578TIP3 OH259242 10.047 8.267 0.356 -0.0651 0.4076 0.1985 32578TIP3 H159243 10.059 8.337 0.420 2.0015 1.2493 -1.0047 32578TIP3 H259244 10.016 8.311 0.277 -0.0315 -0.2169 -0.1727 32579TIP3 OH259245 3.905 8.173 9.623 0.1876 0.2807 -0.2059 32579TIP3 H159246 3.900 8.091 9.671 1.0118 -0.7456 -1.7991 32579TIP3 H259247 3.956 8.231 9.680 0.0770 -0.4698 0.6824 32580TIP3 OH259248 4.420 10.012 2.754 -0.4444 -0.1071 -0.2984 32580TIP3 H159249 4.327 10.031 2.760 -0.3544 0.9027 -1.5127 32580TIP3 H259250 4.430 9.965 2.671 0.4879 2.8099 -2.0065 32581TIP3 OH259251 10.904 1.333 8.076 0.1427 0.0166 0.1114 32581TIP3 H159252 10.948 1.276 8.140 1.8790 1.8035 0.6072 32581TIP3 H259253 10.885 1.413 8.124 -1.4362 0.2250 -0.8111 32582TIP3 OH259254 10.935 8.224 0.780 0.3499 -0.5898 -0.0817 32582TIP3 H159255 10.955 8.316 0.765 -0.5960 -0.2382 0.7069 32582TIP3 H259256 10.886 8.197 0.702 0.7342 -0.4652 -0.3699 32583TIP3 OH259257 10.551 1.033 0.379 0.3182 0.8742 -0.2008 32583TIP3 H159258 10.587 0.994 0.300 -0.4531 1.4565 -0.8628 32583TIP3 H259259 10.549 1.127 0.360 -0.2416 0.9810 0.3610 32584TIP3 OH259260 6.224 10.618 10.369 0.1672 0.0565 -0.0939 32584TIP3 H159261 6.228 10.538 10.422 -1.8664 -0.0499 -0.0246 32584TIP3 H259262 6.199 10.687 10.431 1.9262 0.7869 -0.1498 32585TIP3 OH259263 4.465 8.849 0.306 0.7360 0.1644 0.7886 32585TIP3 H159264 4.553 8.817 0.284 0.9314 -0.4317 2.3140 32585TIP3 H259265 4.425 8.778 0.355 -0.2292 0.8226 0.9823 32586TIP3 OH259266 11.719 1.962 0.783 -0.3432 -0.0099 0.6106 32586TIP3 H159267 11.682 1.883 0.822 -3.6722 1.1275 0.0919 32586TIP3 H259268 11.650 2.028 0.790 1.3126 2.1374 -1.2849 32587TIP3 OH259269 0.390 4.773 9.719 0.1146 0.0659 -0.4074 32587TIP3 H159270 0.361 4.687 9.749 0.8530 0.2859 1.0449 32587TIP3 H259271 0.357 4.834 9.785 0.0642 0.8329 -1.1281 32588TIP3 OH259272 1.055 8.032 2.797 0.4660 -0.6545 0.1528 32588TIP3 H159273 0.971 8.009 2.837 -0.0456 -1.0571 -1.1044 32588TIP3 H259274 1.116 8.034 2.870 -0.9128 1.2532 1.3690 32589TIP3 OH259275 2.458 0.587 7.864 0.1113 -0.0250 0.2674 32589TIP3 H159276 2.553 0.583 7.875 0.1421 2.3857 1.6885 32589TIP3 H259277 2.426 0.623 7.947 -1.8824 0.6959 -0.7494 32590TIP3 OH259278 2.727 6.558 2.341 0.5730 -0.2272 0.2405 32590TIP3 H159279 2.819 6.574 2.362 0.4762 -1.9894 2.2547 32590TIP3 H259280 2.708 6.471 2.376 -1.3159 -0.8706 -2.0520 32591TIP3 OH259281 0.546 3.328 0.601 -0.1231 0.0745 0.1050 32591TIP3 H159282 0.467 3.277 0.620 -0.3087 -0.1391 -1.1517 32591TIP3 H259283 0.578 3.356 0.687 -0.6636 -1.1891 0.7404 32592TIP3 OH259284 11.488 0.191 10.422 -0.0170 -0.3367 0.7915 32592TIP3 H159285 11.494 0.096 10.428 1.0651 -0.2224 1.8373 32592TIP3 H259286 11.399 0.212 10.452 -0.0881 -0.9704 1.0267 32593TIP3 OH259287 1.325 0.887 1.512 -0.3777 0.1158 0.1066 32593TIP3 H159288 1.340 0.830 1.437 0.7435 1.5255 -0.7979 32593TIP3 H259289 1.233 0.913 1.504 -0.7018 -0.9940 0.1415 32594TIP3 OH259290 5.116 11.377 9.083 0.7706 -0.2633 -0.8387 32594TIP3 H159291 5.112 11.323 9.162 -4.0263 0.0790 -0.5254 32594TIP3 H259292 5.110 11.315 9.011 2.1038 -0.4106 -0.8462 32595TIP3 OH259293 1.311 7.013 0.810 -0.1544 0.3114 0.6016 32595TIP3 H159294 1.247 7.085 0.805 -2.7856 -1.8555 0.5744 32595TIP3 H259295 1.305 6.983 0.901 1.6472 0.6814 0.8696 32596TIP3 OH259296 7.553 1.784 8.521 -0.5840 -0.3666 0.5443 32596TIP3 H159297 7.472 1.792 8.572 -1.0290 0.4750 -0.2781 32596TIP3 H259298 7.526 1.746 8.438 -0.4704 1.6285 -0.4615 32597TIP3 OH259299 9.788 3.588 0.228 0.2939 0.5227 -0.3872 32597TIP3 H159300 9.813 3.508 0.182 0.1443 -0.6697 1.4897 32597TIP3 H259301 9.870 3.631 0.249 0.4857 -0.1029 0.1849 32598TIP3 OH259302 12.148 8.000 2.160 0.1146 -0.0655 0.0887 32598TIP3 H159303 0.042 7.939 2.121 0.7707 0.4010 0.3747 32598TIP3 H259304 0.000 8.085 2.120 -0.2646 0.1091 0.2587 32599TIP3 OH259305 3.259 0.243 9.557 -0.2870 -0.3060 0.1884 32599TIP3 H159306 3.277 0.150 9.572 2.6271 0.2523 0.6413 32599TIP3 H259307 3.182 0.261 9.612 0.1903 -2.0440 1.5217 32600TIP3 OH259308 12.049 11.821 2.350 -0.0091 0.0446 0.6508 32600TIP3 H159309 11.995 11.896 2.375 -0.3570 1.2126 -3.0061 32600TIP3 H259310 12.128 11.859 2.313 0.2885 -1.4127 -0.3042 32601TIP3 OH259311 3.603 11.922 2.554 0.0480 -0.4998 0.2926 32601TIP3 H159312 3.672 11.870 2.512 0.5961 0.3610 0.0990 32601TIP3 H259313 3.528 11.915 2.496 1.7193 3.3792 -2.8569 32602TIP3 OH259314 11.469 0.101 1.665 0.0649 -0.2978 -0.8262 32602TIP3 H159315 11.526 0.166 1.623 0.4297 -0.4345 -0.5536 32602TIP3 H259316 11.414 0.068 1.594 -1.7224 1.8991 -0.5750 32603TIP3 OH259317 9.069 1.445 8.501 -0.9009 0.6589 -1.1261 32603TIP3 H159318 9.056 1.382 8.573 1.2686 0.9752 -0.3986 32603TIP3 H259319 9.053 1.530 8.542 -0.3833 0.7943 -1.2071 32604TIP3 OH259320 1.492 4.726 0.643 0.3424 -0.0925 0.0487 32604TIP3 H159321 1.459 4.658 0.584 1.2572 -0.3362 -0.1916 32604TIP3 H259322 1.521 4.678 0.720 0.4164 0.0924 0.1338 32605TIP3 OH259323 7.099 11.871 8.616 0.4181 -0.0633 -0.3885 32605TIP3 H159324 7.039 11.870 8.691 2.5557 0.1654 1.4291 32605TIP3 H259325 7.117 11.779 8.598 -0.9061 -0.1580 -1.3602 32606TIP3 OH259326 0.005 2.438 9.426 0.3144 0.2748 1.0298 32606TIP3 H159327 0.072 2.457 9.492 1.1160 0.5790 0.1428 32606TIP3 H259328 12.110 2.510 9.434 0.3669 0.2685 1.5127 32607TIP3 OH259329 2.229 10.635 10.889 -0.2899 0.1679 -0.0832 32607TIP3 H159330 2.202 10.605 10.976 2.8467 -1.5956 0.4320 32607TIP3 H259331 2.222 10.558 10.833 1.5875 0.1329 -0.3491 32608TIP3 OH259332 7.149 5.291 1.198 0.5310 0.1457 0.3607 32608TIP3 H159333 7.099 5.343 1.136 -0.4833 -0.1833 0.8908 32608TIP3 H259334 7.184 5.219 1.146 0.2545 0.2414 0.0379 32609TIP3 OH259335 9.816 9.227 2.013 -0.4278 -0.2190 0.3193 32609TIP3 H159336 9.900 9.272 2.024 -0.3765 -0.0163 -0.7849 32609TIP3 H259337 9.760 9.264 2.082 -0.0629 0.7512 0.1177 32610TIP3 OH259338 10.109 2.704 0.698 -0.1175 0.9998 -0.3481 32610TIP3 H159339 10.105 2.780 0.639 0.1595 1.5033 0.2711 32610TIP3 H259340 10.177 2.726 0.761 -1.1413 0.9423 0.8101 32611TIP3 OH259341 4.272 10.239 10.134 -0.1966 -0.0078 -0.2738 32611TIP3 H159342 4.239 10.312 10.081 -1.4821 -0.3559 0.0141 32611TIP3 H259343 4.227 10.247 10.218 -0.8774 -1.4985 -0.4570 32612TIP3 OH259344 9.393 8.883 1.656 -0.3221 -0.5561 -0.1945 32612TIP3 H159345 9.448 8.907 1.730 0.1247 -0.3487 -0.5888 32612TIP3 H259346 9.330 8.955 1.648 0.5082 0.1055 -0.8765 32613TIP3 OH259347 1.205 7.460 2.212 0.0086 -0.2808 0.3810 32613TIP3 H159348 1.240 7.548 2.222 0.5249 -0.3352 -0.7784 32613TIP3 H259349 1.127 7.471 2.158 -1.3946 -0.2583 2.3023 32614TIP3 OH259350 3.958 7.040 2.576 -0.5197 -0.1707 -0.0354 32614TIP3 H159351 4.038 7.060 2.527 -0.3810 -0.9334 -0.1379 32614TIP3 H259352 3.965 6.946 2.596 -1.0934 -0.1093 0.4976 32615TIP3 OH259353 2.580 1.136 3.101 0.1415 0.4794 -0.3905 32615TIP3 H159354 2.587 1.053 3.053 -0.4187 -0.0154 0.3536 32615TIP3 H259355 2.589 1.111 3.193 2.9700 1.6354 -0.2766 32616TIP3 OH259356 1.489 10.628 0.511 0.1022 0.7324 -0.7460 32616TIP3 H159357 1.474 10.705 0.565 -0.3070 1.1224 -1.3967 32616TIP3 H259358 1.559 10.580 0.556 -1.3231 0.1906 1.0137 32617TIP3 OH259359 11.912 9.810 0.333 0.0745 -0.6861 -0.1763 32617TIP3 H159360 11.984 9.826 0.394 -0.4216 1.6658 -0.1006 32617TIP3 H259361 11.845 9.874 0.359 -0.2242 0.2891 -3.0292 32618TIP3 OH259362 0.949 3.404 9.378 0.0504 -0.2531 0.0893 32618TIP3 H159363 0.979 3.493 9.396 -1.0649 -0.0798 1.2707 32618TIP3 H259364 0.907 3.410 9.292 -3.3742 1.3591 1.6518 32619TIP3 OH259365 8.839 5.397 10.736 0.2123 0.2002 0.6710 32619TIP3 H159366 8.826 5.304 10.715 -0.3263 -0.1003 2.1864 32619TIP3 H259367 8.750 5.431 10.748 0.3710 1.0944 -0.5193 32620TIP3 OH259368 2.308 3.589 9.508 -0.3011 -0.3311 -0.0563 32620TIP3 H159369 2.359 3.565 9.585 0.7979 1.5603 -0.1047 32620TIP3 H259370 2.304 3.685 9.512 -1.3768 -0.2779 -1.6335 32621TIP3 OH259371 1.451 2.531 6.949 -0.1926 -0.8528 0.2831 32621TIP3 H159372 1.400 2.574 6.880 -1.7881 -1.2983 1.1388 32621TIP3 H259373 1.421 2.440 6.949 1.5987 -1.4881 -0.0746 32622TIP3 OH259374 9.742 11.755 2.796 -0.2527 -0.0451 -0.4116 32622TIP3 H159375 9.748 11.760 2.701 -0.1930 0.3905 -0.3850 32622TIP3 H259376 9.833 11.745 2.825 -0.0456 1.8498 -0.2880 32623TIP3 OH259377 10.421 1.308 1.130 -0.0093 -0.6267 -0.2097 32623TIP3 H159378 10.502 1.346 1.165 -1.1934 2.2012 -0.3074 32623TIP3 H259379 10.430 1.316 1.035 -0.5324 0.0264 -0.2087 32624TIP3 OH259380 11.238 3.697 10.847 0.0603 0.3683 -0.9644 32624TIP3 H159381 11.260 3.771 10.790 -0.3349 0.8102 -0.5585 32624TIP3 H259382 11.164 3.655 10.804 0.9419 -0.4385 -1.7424 32625TIP3 OH259383 4.177 8.840 0.770 0.6606 0.2054 -0.5190 32625TIP3 H159384 4.168 8.765 0.829 -0.5108 0.7189 -0.0251 32625TIP3 H259385 4.102 8.833 0.711 -0.0924 1.5718 0.2282 32626TIP3 OH259386 10.714 9.375 2.814 -1.1599 0.3902 0.4441 32626TIP3 H159387 10.627 9.339 2.797 -1.3927 -0.5272 3.1119 32626TIP3 H259388 10.698 9.465 2.842 -1.0348 0.9110 -1.0970 32627TIP3 OH259389 3.568 7.380 9.351 0.4035 0.0677 0.6927 32627TIP3 H159390 3.647 7.369 9.298 -0.0987 0.7746 -0.2326 32627TIP3 H259391 3.516 7.445 9.304 -0.7109 -0.3424 1.3168 32628TIP3 OH259392 1.006 4.796 1.149 0.0800 0.1137 -0.6880 32628TIP3 H159393 0.920 4.786 1.109 -0.2759 -0.6754 0.2196 32628TIP3 H259394 1.002 4.881 1.193 -1.3073 -1.0608 1.7036 32629TIP3 OH259395 3.916 6.853 10.136 -0.2909 -0.8337 0.4271 32629TIP3 H159396 3.834 6.887 10.099 0.7213 0.1793 -0.9602 32629TIP3 H259397 3.890 6.816 10.221 -2.1719 -0.5085 0.0366 32630TIP3 OH259398 10.954 3.910 10.836 0.1270 0.6622 -0.4351 32630TIP3 H159399 10.886 3.977 10.835 -0.5145 0.0380 0.0480 32630TIP3 H259400 10.965 3.885 10.745 -0.2042 0.8566 -0.5299 32631TIP3 OH259401 4.947 11.065 3.408 -0.0629 0.5225 -0.6162 32631TIP3 H159402 4.935 11.157 3.382 -1.0625 -0.1176 -2.6006 32631TIP3 H259403 4.901 11.015 3.341 -2.5974 -1.3505 2.2317 32632TIP3 OH259404 8.432 9.682 9.423 0.4806 0.4729 0.0778 32632TIP3 H159405 8.389 9.738 9.488 2.0410 1.1571 0.5751 32632TIP3 H259406 8.366 9.617 9.400 -0.1403 0.2141 2.3447 32633TIP3 OH259407 4.537 0.722 10.743 -0.0398 0.4157 0.0514 32633TIP3 H159408 4.623 0.722 10.701 0.0613 -0.5110 0.2351 32633TIP3 H259409 4.494 0.643 10.710 0.2114 -0.5963 2.0025 32634TIP3 OH259410 1.180 2.992 8.920 -0.1001 0.1030 0.8936 32634TIP3 H159411 1.196 2.898 8.915 -1.3588 -0.1099 0.5620 32634TIP3 H259412 1.105 3.001 8.978 -1.0785 0.7476 -0.4044 32635TIP3 OH259413 0.026 2.463 3.274 0.1822 0.2893 0.3453 32635TIP3 H159414 12.144 2.511 3.340 -1.0880 -0.2959 -0.1728 32635TIP3 H259415 0.081 2.403 3.324 -1.4070 -0.7727 0.8674 32636TIP3 OH259416 4.696 9.086 8.979 -0.6026 0.2393 0.2646 32636TIP3 H159417 4.630 9.155 8.977 0.1337 0.9900 1.0408 32636TIP3 H259418 4.662 9.018 8.921 -1.0084 1.5717 -1.1170 32637TIP3 OH259419 6.593 8.831 1.174 0.4558 -0.0497 0.0720 32637TIP3 H159420 6.631 8.833 1.262 0.5252 0.8436 0.0333 32637TIP3 H259421 6.500 8.848 1.187 0.4910 0.2407 -0.0300 32638TIP3 OH259422 6.225 11.072 3.756 -0.0249 0.1220 -0.4976 32638TIP3 H159423 6.271 11.081 3.839 -1.7518 1.4483 0.3668 32638TIP3 H259424 6.136 11.046 3.780 0.2334 -2.8081 -2.1335 32639TIP3 OH259425 9.711 11.488 7.326 -0.3430 0.8048 0.0909 32639TIP3 H159426 9.651 11.556 7.356 -2.0323 -1.1571 1.4238 32639TIP3 H259427 9.685 11.409 7.375 2.7998 -0.3595 0.1409 32640TIP3 OH259428 10.273 10.139 10.959 -0.0787 0.1168 -0.3247 32640TIP3 H159429 10.275 10.233 10.978 -0.3329 -0.0250 0.4266 32640TIP3 H259430 10.326 10.130 10.879 0.5209 0.8073 -0.0191 32641TIP3 OH259431 3.747 7.763 10.510 -0.5129 -0.1776 0.5014 32641TIP3 H159432 3.808 7.800 10.446 -0.1973 0.4595 1.1483 32641TIP3 H259433 3.680 7.831 10.521 -1.4992 -0.9564 -0.3678 32642TIP3 OH259434 3.583 11.425 8.908 -0.2739 0.1533 0.0847 32642TIP3 H159435 3.630 11.388 8.832 -0.6067 -0.1079 0.0037 32642TIP3 H259436 3.499 11.455 8.872 -0.0813 0.8320 0.1854 32643TIP3 OH259437 7.381 11.280 2.183 -0.1587 0.3353 0.4751 32643TIP3 H159438 7.317 11.242 2.124 -0.2095 1.4779 -0.2263 32643TIP3 H259439 7.403 11.209 2.244 0.3478 -1.0685 -1.2528 32644TIP3 OH259440 1.074 11.373 8.106 0.5259 0.6732 -0.0976 32644TIP3 H159441 1.110 11.462 8.109 -0.2806 1.0764 -1.6020 32644TIP3 H259442 1.027 11.364 8.189 1.2513 1.3670 0.4022 32645TIP3 OH259443 6.718 5.623 9.060 -0.2452 -0.6423 0.2009 32645TIP3 H159444 6.703 5.666 8.976 -0.4785 -2.7143 -0.8784 32645TIP3 H259445 6.631 5.612 9.097 -0.0717 1.3102 1.3291 32646TIP3 OH259446 4.801 10.506 10.657 0.4736 -0.1046 -0.2490 32646TIP3 H159447 4.844 10.574 10.604 2.1550 -1.0832 -0.2108 32646TIP3 H259448 4.787 10.549 10.742 -0.0690 0.7246 -0.7400 32647TIP3 OH259449 8.487 5.232 10.813 -0.0928 -0.0509 0.3539 32647TIP3 H159450 8.508 5.230 10.906 0.1175 0.4374 0.3228 32647TIP3 H259451 8.511 5.321 10.786 2.8222 -1.0947 -0.8662 32648TIP3 OH259452 2.874 12.038 10.441 -0.5538 0.6566 -0.3233 32648TIP3 H159453 2.796 12.093 10.437 -0.5916 0.5934 -0.4685 32648TIP3 H259454 2.891 12.014 10.350 -1.3902 -0.7557 -0.1425 32649TIP3 OH259455 4.089 11.882 2.953 -0.0240 0.0233 -0.2270 32649TIP3 H159456 3.999 11.851 2.961 -1.1329 2.2864 -2.3886 32649TIP3 H259457 4.094 11.957 3.013 0.5159 -0.2251 0.0466 32650TIP3 OH259458 6.627 8.628 10.965 0.3431 -0.3675 0.2345 32650TIP3 H159459 6.719 8.606 10.950 0.3647 -1.0408 1.2433 32650TIP3 H259460 6.600 8.569 11.035 -0.6353 0.3837 0.5080 32651TIP3 OH259461 2.994 2.241 8.121 -0.3676 -0.8250 0.2300 32651TIP3 H159462 3.020 2.326 8.087 -0.9596 -0.7823 -0.1367 32651TIP3 H259463 3.071 2.186 8.110 0.1309 -0.2588 0.7800 32652TIP3 OH259464 2.164 11.504 7.531 -0.3173 -0.1392 0.2352 32652TIP3 H159465 2.083 11.482 7.484 -1.4792 1.8062 1.1936 32652TIP3 H259466 2.145 11.483 7.623 0.1568 0.5749 0.5087 32653TIP3 OH259467 4.006 4.605 1.816 -0.3850 -0.3727 -0.0830 32653TIP3 H159468 4.000 4.522 1.770 1.0303 0.6313 -2.2367 32653TIP3 H259469 3.952 4.665 1.765 0.0261 0.4459 0.4207 32654TIP3 OH259470 0.758 10.388 1.889 -0.3712 0.4299 0.0303 32654TIP3 H159471 0.723 10.475 1.906 -0.9679 0.1283 0.3701 32654TIP3 H259472 0.853 10.399 1.897 -0.3640 1.2815 -1.0398 32655TIP3 OH259473 4.473 0.272 3.324 -0.0665 -0.0804 -0.3283 32655TIP3 H159474 4.385 0.268 3.361 -0.0152 0.8230 -0.0735 32655TIP3 H259475 4.511 0.352 3.362 0.3245 0.3630 -1.6036 32656TIP3 OH259476 0.245 0.214 10.190 -0.7711 0.1594 0.3258 32656TIP3 H159477 0.269 0.189 10.280 0.3236 -0.2408 -0.0628 32656TIP3 H259478 0.172 0.155 10.168 1.0727 -2.0488 -0.1856 32657TIP3 OH259479 7.354 8.223 8.487 0.5126 -0.3578 -0.0051 32657TIP3 H159480 7.344 8.315 8.511 -0.2177 -0.7628 1.3106 32657TIP3 H259481 7.358 8.176 8.570 0.1241 -1.5902 -0.6571 32658TIP3 OH259482 4.177 7.618 7.138 -0.4271 0.0412 0.1504 32658TIP3 H159483 4.156 7.556 7.069 -1.8580 0.4927 0.1262 32658TIP3 H259484 4.253 7.667 7.106 1.0164 -1.9500 0.3755 32659TIP3 OH259485 6.433 11.266 3.066 -0.2411 -0.3608 0.0010 32659TIP3 H159486 6.341 11.249 3.050 -0.5887 0.3560 1.0524 32659TIP3 H259487 6.440 11.271 3.162 0.9106 -0.5539 -0.0566 32660TIP3 OH259488 4.920 0.014 2.636 0.4249 0.5947 -0.6655 32660TIP3 H159489 4.831 0.043 2.614 -0.8468 -3.5788 -1.8229 32660TIP3 H259490 4.910 12.133 2.717 1.8271 0.5343 -0.5075 32661TIP3 OH259491 11.635 7.784 1.881 -0.1951 0.3517 -0.0655 32661TIP3 H159492 11.683 7.839 1.818 2.2522 -1.4410 0.0895 32661TIP3 H259493 11.593 7.717 1.827 -0.3799 0.4133 0.0019 32662TIP3 OH259494 11.923 11.127 8.911 0.0969 -0.6025 -0.6384 32662TIP3 H159495 11.976 11.055 8.946 0.9123 -0.5690 -1.7293 32662TIP3 H259496 11.886 11.169 8.988 1.4654 -0.7876 0.1568 32663TIP3 OH259497 7.852 1.352 9.473 0.0365 0.0635 -0.2554 32663TIP3 H159498 7.832 1.408 9.398 -1.0865 0.7163 0.4910 32663TIP3 H259499 7.792 1.381 9.541 -0.9748 -2.4359 0.0198 32664TIP3 OH259500 1.428 6.789 6.996 -0.2233 0.0887 0.0478 32664TIP3 H159501 1.395 6.808 7.084 1.5679 1.8117 0.4162 32664TIP3 H259502 1.387 6.855 6.940 0.8184 0.8035 0.1132 32665TIP3 OH259503 4.576 6.620 8.742 0.4776 0.3003 -0.6461 32665TIP3 H159504 4.565 6.624 8.647 -1.3534 1.2700 -0.4327 32665TIP3 H259505 4.597 6.710 8.768 0.1113 0.2236 -0.0533 32666TIP3 OH259506 8.350 0.456 7.754 0.0803 0.0755 -0.2341 32666TIP3 H159507 8.444 0.471 7.756 -0.0417 0.8306 0.5587 32666TIP3 H259508 8.340 0.363 7.776 0.5923 0.2483 0.7671 32667TIP3 OH259509 2.359 9.820 7.996 -0.5099 0.2557 -0.4852 32667TIP3 H159510 2.279 9.859 8.030 -0.1065 -0.9671 2.1634 32667TIP3 H259511 2.332 9.733 7.965 -0.3560 0.1294 -0.2715 32668TIP3 OH259512 12.026 7.483 10.283 -0.1441 -0.3316 0.4902 32668TIP3 H159513 12.120 7.493 10.266 -0.3440 2.3563 0.5256 32668TIP3 H259514 12.011 7.536 10.361 -1.8440 0.1419 -0.1221 32669TIP3 OH259515 10.484 5.989 7.206 -0.3589 0.7355 0.0196 32669TIP3 H159516 10.557 6.051 7.213 -0.1473 0.4003 0.8903 32669TIP3 H259517 10.489 5.956 7.116 2.1850 -1.2074 0.7645 32670TIP3 OH259518 7.259 4.698 10.929 0.0007 0.5831 -0.1400 32670TIP3 H159519 7.255 4.758 11.003 -1.4876 -0.5184 0.7392 32670TIP3 H259520 7.213 4.742 10.858 -1.0226 0.5459 0.4785 32671TIP3 OH259521 0.631 2.583 10.833 0.0795 -0.2803 -0.2396 32671TIP3 H159522 0.599 2.648 10.771 0.1503 0.7675 0.7798 32671TIP3 H259523 0.564 2.581 10.902 1.5297 1.0449 1.3162 32672TIP3 OH259524 9.295 8.434 0.771 0.2329 0.1363 0.1209 32672TIP3 H159525 9.210 8.394 0.786 0.2868 -1.1353 -2.4101 32672TIP3 H259526 9.358 8.371 0.804 0.2266 -0.1115 -0.3289 32673TIP3 OH259527 8.646 7.740 8.327 -0.2703 0.5713 -0.1749 32673TIP3 H159528 8.652 7.727 8.422 -0.6463 -0.8714 -0.3235 32673TIP3 H259529 8.573 7.801 8.315 -1.9632 -1.2234 0.3769 32674TIP3 OH259530 3.758 1.725 2.761 -0.5607 0.5281 -0.4619 32674TIP3 H159531 3.738 1.798 2.820 0.4528 0.2057 0.3126 32674TIP3 H259532 3.802 1.766 2.686 -3.0291 1.1069 -1.6842 32675TIP3 OH259533 6.255 8.423 8.157 0.5764 -0.2870 -0.0787 32675TIP3 H159534 6.336 8.425 8.106 1.1346 -0.1736 0.8015 32675TIP3 H259535 6.257 8.340 8.204 0.4008 -0.0830 0.2962 32676TIP3 OH259536 10.862 4.511 3.422 -0.6243 -0.0509 -0.4692 32676TIP3 H159537 10.829 4.442 3.364 1.6405 0.1957 -2.1791 32676TIP3 H259538 10.886 4.464 3.502 -1.7258 -0.7753 -0.5411 32677TIP3 OH259539 2.473 0.689 3.888 -0.0528 0.0039 0.5946 32677TIP3 H159540 2.432 0.751 3.948 -0.0713 2.0022 -1.3532 32677TIP3 H259541 2.564 0.684 3.916 -0.0482 0.9469 0.7599 32678TIP3 OH259542 1.050 5.016 2.459 0.0305 -0.0451 0.4581 32678TIP3 H159543 1.041 5.112 2.463 0.9914 0.0178 1.5492 32678TIP3 H259544 1.134 5.003 2.415 0.7201 -0.3308 1.8063 32679TIP3 OH259545 5.856 6.552 3.945 -0.3774 0.4033 -0.2529 32679TIP3 H159546 5.867 6.464 3.910 -1.4980 0.2539 -0.2858 32679TIP3 H259547 5.808 6.599 3.876 1.9252 1.6644 -1.1263 32680TIP3 OH259548 3.023 11.240 3.171 0.2332 -0.1726 -0.9604 32680TIP3 H159549 3.046 11.258 3.263 -1.9865 -2.3705 0.1412 32680TIP3 H259550 2.982 11.321 3.141 -2.2329 -0.4948 1.1904 32681TIP3 OH259551 6.235 1.788 1.109 -0.0190 0.2975 0.0073 32681TIP3 H159552 6.229 1.696 1.134 -0.0484 0.9278 2.6000 32681TIP3 H259553 6.156 1.805 1.058 0.9698 -1.5519 -2.2750 32682TIP3 OH259554 7.122 6.559 3.684 0.1858 0.3485 0.0853 32682TIP3 H159555 7.215 6.577 3.698 -0.2916 1.2128 2.6717 32682TIP3 H259556 7.085 6.552 3.772 -2.2788 0.4080 -0.8608 32683TIP3 OH259557 9.232 1.810 0.046 -0.5061 0.1224 0.2766 32683TIP3 H159558 9.212 1.900 0.019 -0.0946 1.0356 2.7348 32683TIP3 H259559 9.150 1.778 0.085 -0.2087 0.0118 0.8211 32684TIP3 OH259560 7.913 10.079 3.025 -0.0740 -0.1164 0.2091 32684TIP3 H159561 7.940 10.120 3.107 2.7524 -0.0574 -0.6516 32684TIP3 H259562 7.986 10.022 3.002 0.1363 1.3160 -3.2069 32685TIP3 OH259563 0.108 3.978 1.826 -0.0307 0.8302 -0.2929 32685TIP3 H159564 0.037 3.946 1.771 -0.1094 1.9328 -0.8580 32685TIP3 H259565 0.118 4.070 1.802 1.0565 0.9013 0.3477 32686TIP3 OH259566 1.203 10.809 7.270 0.0881 0.3985 0.2135 32686TIP3 H159567 1.138 10.739 7.268 -1.7462 1.9731 1.3005 32686TIP3 H259568 1.273 10.774 7.325 0.3487 -1.4417 -1.1956 32687TIP3 OH259569 9.611 0.848 9.577 -0.0853 -0.7100 0.5801 32687TIP3 H159570 9.558 0.923 9.603 3.1609 1.3170 2.0797 32687TIP3 H259571 9.576 0.775 9.627 -2.3442 0.0924 0.3065 32688TIP3 OH259572 9.485 11.045 1.165 0.0759 -0.3846 0.0547 32688TIP3 H159573 9.533 10.967 1.194 0.4217 -0.4992 -0.7859 32688TIP3 H259574 9.530 11.072 1.085 -1.2743 -0.5148 -0.7758 32689TIP3 OH259575 5.115 1.892 3.624 -0.0465 -0.2201 1.0397 32689TIP3 H159576 5.142 1.858 3.709 -1.9516 -0.5121 1.5720 32689TIP3 H259577 5.078 1.978 3.643 0.3022 0.0845 0.3779 32690TIP3 OH259578 11.432 10.260 0.109 -0.2506 -0.1605 0.0434 32690TIP3 H159579 11.518 10.221 0.097 0.7096 2.1521 -1.0447 32690TIP3 H259580 11.411 10.301 0.025 -2.0604 0.0288 0.5382 32691TIP3 OH259581 6.948 4.908 3.325 0.2199 0.0992 0.0461 32691TIP3 H159582 6.918 4.852 3.253 -0.6439 0.6520 -0.0405 32691TIP3 H259583 6.893 4.986 3.318 1.7137 1.1585 -0.1206 32692TIP3 OH259584 7.106 2.538 9.237 0.0896 0.1464 -0.2599 32692TIP3 H159585 7.164 2.462 9.237 0.7577 0.6369 -0.6599 32692TIP3 H259586 7.027 2.509 9.282 0.6798 -0.5162 0.3683 32693TIP3 OH259587 11.136 9.809 1.766 0.3980 -0.1754 0.0681 32693TIP3 H159588 11.188 9.823 1.845 1.5711 0.2373 -0.7494 32693TIP3 H259589 11.126 9.896 1.728 1.0182 -0.5372 -0.9482 32694TIP3 OH259590 1.893 0.436 9.141 -0.4605 0.3285 -0.1650 32694TIP3 H159591 1.830 0.383 9.188 -0.2047 0.0792 -0.1033 32694TIP3 H259592 1.856 0.525 9.142 -1.6948 -0.1272 -1.6704 32695TIP3 OH259593 11.570 3.353 10.268 -0.3051 0.0026 -0.4697 32695TIP3 H159594 11.641 3.415 10.250 -1.4513 0.9258 -2.1290 32695TIP3 H259595 11.554 3.361 10.362 0.5719 1.1294 -0.3919 32696TIP3 OH259596 11.578 11.617 8.764 -0.2201 -0.5408 -0.0094 32696TIP3 H159597 11.574 11.713 8.759 0.7602 -0.5124 -0.3319 32696TIP3 H259598 11.629 11.599 8.843 0.1097 -0.7857 -0.2768 32697TIP3 OH259599 0.681 0.275 0.729 0.0783 -0.4590 0.2300 32697TIP3 H159600 0.724 0.340 0.785 -0.3010 1.0947 -1.1925 32697TIP3 H259601 0.612 0.238 0.784 -1.3204 2.1449 0.3774 32698TIP3 OH259602 5.299 4.470 1.437 -0.4662 0.5835 0.0734 32698TIP3 H159603 5.328 4.561 1.436 -0.2305 0.5180 -1.7412 32698TIP3 H259604 5.225 4.469 1.498 2.1460 1.0859 3.5560 32699TIP3 OH259605 10.066 1.164 10.288 -0.2306 -0.0751 -0.7093 32699TIP3 H159606 10.110 1.226 10.346 -1.5563 1.4383 -1.2389 32699TIP3 H259607 10.094 1.188 10.200 -2.0030 0.9127 -1.0577 32700TIP3 OH259608 5.495 7.011 8.801 0.0947 0.1498 0.2000 32700TIP3 H159609 5.402 6.993 8.819 0.3664 -2.0224 -0.3508 32700TIP3 H259610 5.542 6.968 8.872 0.7369 0.5639 0.0360 32701TIP3 OH259611 6.666 4.812 10.732 0.0761 0.4793 0.2332 32701TIP3 H159612 6.737 4.873 10.712 -1.0319 1.5193 -0.6814 32701TIP3 H259613 6.620 4.853 10.806 1.4829 -1.1294 2.1261 32702TIP3 OH259614 3.915 3.874 9.923 -0.4037 -0.0618 0.4966 32702TIP3 H159615 3.918 3.790 9.878 -0.3579 -0.3858 1.1013 32702TIP3 H259616 3.955 3.857 10.009 -1.4380 0.2963 1.0632 32703TIP3 OH259617 0.831 8.644 7.083 0.5730 -0.6025 -0.0340 32703TIP3 H159618 0.918 8.683 7.091 0.1567 0.0822 1.6820 32703TIP3 H259619 0.789 8.690 7.011 1.4347 -0.5616 -0.5155 32704TIP3 OH259620 2.284 11.921 9.564 0.1252 -0.2236 0.7714 32704TIP3 H159621 2.200 11.876 9.559 -0.6675 1.2219 0.3601 32704TIP3 H259622 2.321 11.893 9.647 -1.4839 0.2620 1.7081 32705TIP3 OH259623 7.941 7.842 2.886 -0.1830 0.2170 0.4352 32705TIP3 H159624 7.972 7.924 2.848 -1.4148 0.6435 0.3377 32705TIP3 H259625 7.977 7.774 2.829 3.2159 0.4291 2.0492 32706TIP3 OH259626 9.589 9.547 8.375 0.4835 0.0257 0.1990 32706TIP3 H159627 9.552 9.473 8.327 -0.3548 -0.3562 1.3716 32706TIP3 H259628 9.566 9.530 8.466 0.2984 1.7036 0.5045 32707TIP3 OH259629 0.635 4.330 10.942 0.0720 0.1138 0.2019 32707TIP3 H159630 0.692 4.372 11.006 -0.2652 -0.9784 1.2678 32707TIP3 H259631 0.692 4.307 10.869 0.9455 -0.6915 1.1188 32708TIP3 OH259632 3.043 3.779 8.815 -0.3036 -0.2780 -0.2295 32708TIP3 H159633 2.981 3.747 8.881 -0.5261 -0.2888 -0.4410 32708TIP3 H259634 3.040 3.713 8.746 -1.0829 0.4025 -0.8604 32709TIP3 OH259635 5.194 7.355 3.642 0.3298 -0.2819 0.0825 32709TIP3 H159636 5.132 7.303 3.589 0.9040 -0.3177 -0.5606 32709TIP3 H259637 5.186 7.444 3.608 -1.4930 0.3644 1.9293 32710TIP3 OH259638 1.811 4.353 1.401 -0.0486 -0.3131 -0.0417 32710TIP3 H159639 1.808 4.418 1.330 -0.9664 -0.0826 0.1917 32710TIP3 H259640 1.866 4.394 1.468 -0.3062 0.0685 -0.0566 32711TIP3 OH259641 0.318 10.703 3.122 0.3998 0.1901 0.1639 32711TIP3 H159642 0.360 10.635 3.174 -0.8263 -0.7970 -0.0823 32711TIP3 H259643 0.229 10.709 3.158 0.0151 0.5801 -0.8211 32712TIP3 OH259644 7.237 8.976 1.942 0.4922 -0.1840 -0.7185 32712TIP3 H159645 7.258 9.026 1.862 0.1139 -0.1989 -0.8301 32712TIP3 H259646 7.238 8.885 1.914 -0.6988 -0.1366 -0.9663 32713TIP3 OH259647 6.672 6.562 0.144 0.4089 0.3829 0.0934 32713TIP3 H159648 6.601 6.600 0.092 0.4988 -1.5389 -1.5917 32713TIP3 H259649 6.635 6.554 0.232 -1.6557 -0.8558 -0.7902 32714TIP3 OH259650 2.333 3.433 8.892 0.0381 0.5342 -0.2387 32714TIP3 H159651 2.247 3.420 8.933 1.3445 -0.6584 2.3444 32714TIP3 H259652 2.320 3.404 8.802 -1.8170 -1.4991 0.5776 32715TIP3 OH259653 5.993 8.144 2.656 0.2089 -0.5647 -0.0328 32715TIP3 H159654 6.003 8.204 2.582 -2.0464 0.3213 0.2892 32715TIP3 H259655 6.037 8.187 2.729 0.6404 -0.4489 -0.3585 32716TIP3 OH259656 11.902 5.555 2.173 0.2945 0.0319 0.2364 32716TIP3 H159657 11.820 5.585 2.213 1.3561 -0.2155 2.8479 32716TIP3 H259658 11.953 5.635 2.160 -0.0930 0.1227 -0.7757 32717TIP3 OH259659 1.328 7.897 2.780 0.0286 -0.7642 -0.5002 32717TIP3 H159660 1.383 7.914 2.704 0.6510 0.5007 0.2025 32717TIP3 H259661 1.374 7.830 2.830 0.3423 -0.5608 -0.5170 32718TIP3 OH259662 6.872 8.890 1.757 0.1015 0.0568 -0.1030 32718TIP3 H159663 6.933 8.914 1.686 1.0274 -1.5448 0.1107 32718TIP3 H259664 6.845 8.801 1.736 1.5372 -1.0166 2.2712 32719TIP3 OH259665 0.225 9.636 10.141 -0.4379 1.1377 -0.1775 32719TIP3 H159666 0.204 9.581 10.065 -1.0359 0.4659 0.4495 32719TIP3 H259667 0.285 9.702 10.107 3.1463 -1.8606 -0.3051 32720TIP3 OH259668 10.245 12.024 9.090 -0.4132 0.0871 0.3985 32720TIP3 H159669 10.206 12.105 9.058 1.5102 0.3731 -1.4027 32720TIP3 H259670 10.281 12.047 9.176 0.0584 1.1619 -0.0652 32721TIP3 OH259671 9.537 5.513 2.253 0.3285 0.6737 0.3626 32721TIP3 H159672 9.566 5.595 2.211 0.5722 0.7191 0.6134 32721TIP3 H259673 9.609 5.490 2.311 0.6016 -0.1434 -0.2905 32722TIP3 OH259674 1.573 2.523 8.843 0.2221 0.2153 -0.2651 32722TIP3 H159675 1.498 2.563 8.886 0.8603 1.2226 -0.0640 32722TIP3 H259676 1.567 2.430 8.865 -0.0896 0.5333 1.0443 32723TIP3 OH259677 10.740 9.512 9.179 -0.8755 -0.7266 -0.5156 32723TIP3 H159678 10.678 9.450 9.141 -0.5516 -0.0233 -2.2933 32723TIP3 H259679 10.764 9.570 9.106 -0.3737 0.8391 0.8254 32724TIP3 OH259680 11.894 10.827 0.973 -0.4796 0.3958 -0.3064 32724TIP3 H159681 11.986 10.801 0.968 -0.3612 0.0234 2.2564 32724TIP3 H259682 11.893 10.918 0.945 0.5558 0.2290 -0.9344 32725TIP3 OH259683 7.707 7.434 7.507 0.2084 -0.0587 0.0409 32725TIP3 H159684 7.671 7.510 7.552 0.3817 -0.3408 0.6766 32725TIP3 H259685 7.768 7.470 7.442 -0.1034 0.3608 -0.0176 32726TIP3 OH259686 3.112 6.694 7.920 0.1459 0.0069 -0.0012 32726TIP3 H159687 3.146 6.775 7.884 -0.6034 0.9841 1.4271 32726TIP3 H259688 3.021 6.714 7.943 -0.4019 -1.5564 -0.5979 32727TIP3 OH259689 9.519 3.380 1.730 -0.3645 0.0452 0.2133 32727TIP3 H159690 9.455 3.445 1.700 0.4821 0.0046 -1.8520 32727TIP3 H259691 9.567 3.424 1.800 -0.8584 1.0676 -0.0749 32728TIP3 OH259692 9.724 5.392 2.422 0.4459 -0.5923 0.6631 32728TIP3 H159693 9.745 5.300 2.405 -1.3975 -1.3446 2.0859 32728TIP3 H259694 9.758 5.408 2.511 -0.7168 -0.4318 1.0938 32729TIP3 OH259695 4.085 0.791 1.110 -0.1905 -0.1768 0.0151 32729TIP3 H159696 4.171 0.824 1.135 -0.2601 0.6070 -0.7175 32729TIP3 H259697 4.024 0.856 1.145 -0.4173 -0.2051 -0.3242 32730TIP3 OH259698 3.066 10.370 3.366 -0.0575 0.1040 -0.2490 32730TIP3 H159699 3.074 10.462 3.391 -0.8209 0.0771 0.0972 32730TIP3 H259700 3.117 10.323 3.433 -2.4353 -0.0080 1.6169 32731TIP3 OH259701 6.548 0.734 1.520 -0.2884 0.1628 0.0641 32731TIP3 H159702 6.556 0.829 1.513 -1.9343 0.2595 -0.8386 32731TIP3 H259703 6.482 0.710 1.455 0.4271 -1.6596 -0.0315 32732TIP3 OH259704 11.091 7.471 10.536 0.3938 1.0293 -0.3118 32732TIP3 H159705 11.138 7.497 10.614 -0.6497 -0.7717 0.9761 32732TIP3 H259706 11.145 7.404 10.495 -0.6932 -0.6238 0.8576 32733TIP3 OH259707 11.827 8.080 6.506 0.0773 -0.0717 0.1233 32733TIP3 H159708 11.891 8.023 6.549 0.7963 -0.8360 -1.8469 32733TIP3 H259709 11.840 8.064 6.412 -2.2888 0.5575 -0.3705 32734TIP3 OH259710 9.637 10.083 0.976 -0.1551 0.8039 -0.1032 32734TIP3 H159711 9.657 10.073 1.069 0.9045 -0.8521 -0.4718 32734TIP3 H259712 9.577 10.012 0.956 -0.1937 1.0100 -0.7366 32735TIP3 OH259713 0.576 0.809 7.946 -0.0644 -0.0634 -0.6785 32735TIP3 H159714 0.628 0.762 8.011 -0.9790 -0.1355 0.0271 32735TIP3 H259715 0.630 0.886 7.924 0.4577 -0.2755 -0.1759 32736TIP3 OH259716 7.052 4.552 0.535 0.3999 -0.3125 -0.0475 32736TIP3 H159717 7.050 4.570 0.629 -0.2660 -0.3998 -0.0376 32736TIP3 H259718 7.086 4.633 0.495 2.1861 -0.8098 0.3693 32737TIP3 OH259719 11.178 5.392 1.128 -0.1889 0.3698 -0.2918 32737TIP3 H159720 11.104 5.405 1.187 -0.0655 -0.2418 0.0091 32737TIP3 H259721 11.138 5.373 1.043 -0.4273 -1.8029 0.2585 32738TIP3 OH259722 1.789 7.503 9.792 0.2914 0.4268 -0.1292 32738TIP3 H159723 1.774 7.498 9.886 -2.3514 0.2452 -0.4765 32738TIP3 H259724 1.845 7.428 9.772 -0.1712 -0.2839 1.1231 32739TIP3 OH259725 3.463 1.279 7.713 0.3631 -0.1551 0.4354 32739TIP3 H159726 3.397 1.325 7.765 -0.6783 0.6180 -1.4542 32739TIP3 H259727 3.415 1.209 7.668 0.9589 -0.0574 -0.3943 32740TIP3 OH259728 6.954 3.807 8.939 0.2364 -0.7224 -0.0754 32740TIP3 H159729 7.042 3.805 8.976 -0.8201 0.8282 2.8412 32740TIP3 H259730 6.897 3.780 9.012 -1.7959 -0.7343 -1.5834 32741TIP3 OH259731 4.509 9.319 1.983 0.1951 -0.1683 0.1854 32741TIP3 H159732 4.503 9.396 2.040 -0.7680 0.3644 -0.6077 32741TIP3 H259733 4.476 9.349 1.899 0.8312 -1.1682 -0.4412 32742TIP3 OH259734 2.345 8.826 8.189 -0.1209 -0.2113 -0.9414 32742TIP3 H159735 2.297 8.751 8.225 0.4407 -0.9436 -1.6731 32742TIP3 H259736 2.319 8.828 8.097 -0.4499 0.7598 -0.8307 32743TIP3 OH259737 10.474 4.717 7.486 0.5618 -0.1170 -0.6562 32743TIP3 H159738 10.436 4.729 7.399 -0.2540 0.4829 -0.2223 32743TIP3 H259739 10.567 4.740 7.475 0.0643 1.9402 -0.9307 32744TIP3 OH259740 2.456 1.080 8.670 -0.1388 -0.0248 -0.6076 32744TIP3 H159741 2.473 1.029 8.591 -1.1564 0.1277 -0.9478 32744TIP3 H259742 2.392 1.146 8.642 0.4258 0.8271 0.0492 32745TIP3 OH259743 9.446 2.050 2.694 -0.6881 -0.3655 0.5849 32745TIP3 H159744 9.508 1.982 2.670 -0.4082 -0.1196 0.6037 32745TIP3 H259745 9.366 2.027 2.646 -0.4663 -0.4764 0.2625 32746TIP3 OH259746 9.290 7.700 3.661 -0.0467 -0.5679 0.1334 32746TIP3 H159747 9.346 7.762 3.614 -0.8773 1.1013 1.2392 32746TIP3 H259748 9.343 7.621 3.670 1.2765 0.1787 -0.8096 32747TIP3 OH259749 2.843 10.271 0.311 -0.1084 0.2259 -0.2099 32747TIP3 H159750 2.823 10.344 0.369 0.0373 0.6227 -0.6535 32747TIP3 H259751 2.781 10.281 0.238 -0.5363 -0.4771 0.0452 32748TIP3 OH259752 0.374 1.952 10.795 0.8861 0.3706 0.4687 32748TIP3 H159753 0.373 2.044 10.820 -1.2661 1.5691 -3.1585 32748TIP3 H259754 0.431 1.948 10.718 1.4266 -1.4660 0.9100 32749TIP3 OH259755 4.622 3.101 9.810 -0.7380 -0.1687 -0.2948 32749TIP3 H159756 4.689 3.038 9.835 1.1413 0.6988 -2.7842 32749TIP3 H259757 4.626 3.169 9.878 -1.1500 -1.4731 1.1072 32750TIP3 OH259758 10.085 8.540 2.026 -0.6083 -0.6096 0.2037 32750TIP3 H159759 10.027 8.483 2.077 0.8269 -3.6941 -1.3446 32750TIP3 H259760 10.114 8.486 1.953 1.5413 1.9033 -0.9792 32751TIP3 OH259761 11.498 7.255 7.757 -0.3555 -0.4217 0.5157 32751TIP3 H159762 11.494 7.325 7.692 -0.4903 -1.2184 -0.3426 32751TIP3 H259763 11.409 7.252 7.794 -1.0151 -1.6509 -1.0786 32752TIP3 OH259764 5.857 0.590 2.310 -0.3096 0.7196 -0.0986 32752TIP3 H159765 5.861 0.660 2.245 -1.2902 -2.4961 -4.0763 32752TIP3 H259766 5.763 0.583 2.330 -0.3500 0.0068 -0.4976 32753TIP3 OH259767 3.222 11.177 9.675 -0.0723 0.5406 -0.4865 32753TIP3 H159768 3.217 11.124 9.596 0.4282 0.0353 -0.1859 32753TIP3 H259769 3.302 11.148 9.719 -0.6498 0.3976 0.5049 32754TIP3 OH259770 3.339 5.799 0.810 0.2891 0.4553 0.1827 32754TIP3 H159771 3.351 5.738 0.738 -1.9956 0.1360 0.0189 32754TIP3 H259772 3.330 5.884 0.769 2.2962 0.8062 0.3478 32755TIP3 OH259773 2.607 9.136 2.970 0.0354 -0.6076 -0.1272 32755TIP3 H159774 2.642 9.049 2.992 2.9975 0.2618 -0.9721 32755TIP3 H259775 2.524 9.140 3.016 0.8161 -3.0511 1.7339 32756TIP3 OH259776 4.762 0.411 3.181 0.2413 -0.0861 0.0091 32756TIP3 H159777 4.856 0.414 3.200 0.6519 -0.9427 -1.6828 32756TIP3 H259778 4.744 0.498 3.144 0.5865 -0.2598 -0.5757 32757TIP3 OH259779 10.913 4.458 0.169 -0.2050 -0.4231 -0.2501 32757TIP3 H159780 10.938 4.543 0.134 -0.6974 -0.6773 -1.2298 32757TIP3 H259781 10.849 4.478 0.238 -0.8417 -0.0420 -0.9462 32758TIP3 OH259782 3.834 6.935 9.416 0.1315 0.1359 0.3342 32758TIP3 H159783 3.843 6.878 9.340 1.2999 0.1633 0.4297 32758TIP3 H259784 3.751 6.980 9.402 -0.2027 -0.6633 -0.3699 32759TIP3 OH259785 0.703 0.132 1.127 0.2768 -0.2370 0.0861 32759TIP3 H159786 0.616 0.163 1.153 -0.5215 -1.9932 -0.2940 32759TIP3 H259787 0.749 0.211 1.098 -1.5910 0.6009 -0.7781 32760TIP3 OH259788 0.003 9.357 1.753 0.3393 1.2001 -0.2738 32760TIP3 H159789 0.036 9.446 1.742 0.3676 0.9986 -1.9576 32760TIP3 H259790 0.036 9.309 1.678 -1.1065 0.1857 -0.3088 32761TIP3 OH259791 8.382 0.764 1.854 -0.0850 -0.0017 0.7376 32761TIP3 H159792 8.446 0.750 1.925 2.1156 0.3674 -1.0594 32761TIP3 H259793 8.339 0.847 1.876 0.5373 0.0914 1.6546 32762TIP3 OH259794 6.791 1.048 2.599 0.3995 0.1624 0.2067 32762TIP3 H159795 6.807 1.016 2.510 -1.3698 -0.9407 0.2280 32762TIP3 H259796 6.729 1.120 2.587 -0.4430 -0.4905 0.5828 32763TIP3 OH259797 7.588 5.247 0.301 0.2432 0.0329 0.0946 32763TIP3 H159798 7.588 5.243 0.205 -0.2735 0.7371 0.0562 32763TIP3 H259799 7.664 5.302 0.323 0.2333 0.0548 0.0752 32764TIP3 OH259800 4.792 6.485 2.324 0.2634 0.2914 0.2050 32764TIP3 H159801 4.775 6.392 2.340 1.4951 -0.1808 -1.0081 32764TIP3 H259802 4.800 6.492 2.229 -1.1333 1.9147 0.1512 32765TIP3 OH259803 5.677 5.724 0.438 0.1969 0.4595 0.2578 32765TIP3 H159804 5.598 5.779 0.440 -0.0560 0.2386 -1.4652 32765TIP3 H259805 5.674 5.675 0.520 -0.5782 1.6439 0.9757 32766TIP3 OH259806 10.060 6.783 1.194 -0.2625 0.1273 -0.1679 32766TIP3 H159807 10.079 6.729 1.271 1.2201 0.7761 -0.0460 32766TIP3 H259808 10.135 6.843 1.188 -0.7451 0.6118 -1.6582 32767TIP3 OH259809 2.848 9.656 2.853 -0.5259 0.1444 0.0859 32767TIP3 H159810 2.901 9.733 2.876 -1.5247 0.9236 -0.1351 32767TIP3 H259811 2.833 9.612 2.936 0.9460 -0.4218 0.0769 32768TIP3 OH259812 12.122 1.030 2.602 0.0466 0.8704 -0.1700 32768TIP3 H159813 12.113 1.080 2.683 0.3930 -0.4746 0.7373 32768TIP3 H259814 12.034 1.028 2.565 -0.2593 0.9241 0.5332 32769TIP3 OH259815 5.761 6.103 10.416 -0.0693 -0.4415 -0.5081 32769TIP3 H159816 5.717 6.052 10.485 0.7221 0.2860 0.5752 32769TIP3 H259817 5.798 6.037 10.357 -1.7722 -1.0742 -0.9246 32770TIP3 OH259818 2.380 2.763 1.349 -0.1204 -0.0054 -0.1941 32770TIP3 H159819 2.417 2.817 1.279 1.3214 -0.9482 -0.1899 32770TIP3 H259820 2.349 2.684 1.306 -0.5938 0.0433 0.0453 32771TIP3 OH259821 10.398 6.990 8.849 0.0847 -0.3025 -0.9498 32771TIP3 H159822 10.487 7.014 8.872 -0.4144 0.8253 -0.1166 32771TIP3 H259823 10.366 7.062 8.794 0.2933 -1.5994 -2.8795 32772TIP3 OH259824 3.331 4.011 3.055 0.7933 0.5155 0.2614 32772TIP3 H159825 3.418 4.003 3.093 0.2863 1.9511 1.8506 32772TIP3 H259826 3.310 4.104 3.063 -0.2545 0.4949 -1.5845 32773TIP3 OH259827 11.849 6.160 1.881 -0.0983 -0.0849 -0.4167 32773TIP3 H159828 11.859 6.219 1.807 -2.4577 -0.3701 -1.0629 32773TIP3 H259829 11.868 6.073 1.845 -1.4521 -0.2502 -0.8158 32774TIP3 OH259830 12.092 0.290 0.482 -0.2549 -0.2591 -0.0989 32774TIP3 H159831 12.130 0.357 0.538 1.5051 -0.3449 -1.1247 32774TIP3 H259832 12.167 0.244 0.444 -1.4017 -1.4962 -0.9771 32775TIP3 OH259833 0.285 10.803 8.243 -0.0657 0.0229 -0.4712 32775TIP3 H159834 0.380 10.797 8.235 0.0470 1.2469 -0.2207 32775TIP3 H259835 0.261 10.730 8.300 0.7880 0.0265 -0.0960 32776TIP3 OH259836 8.774 9.275 9.189 -0.1901 0.5450 -0.0383 32776TIP3 H159837 8.770 9.346 9.125 -1.9305 -0.7458 -1.4749 32776TIP3 H259838 8.720 9.205 9.151 2.2150 -1.9640 0.7922 32777TIP3 OH259839 11.071 2.809 10.687 -0.6387 0.3779 0.2410 32777TIP3 H159840 11.030 2.831 10.604 0.1076 0.8730 -0.0019 32777TIP3 H259841 11.005 2.832 10.753 -1.5430 -0.7471 -0.2278 32778TIP3 OH259842 4.909 6.828 8.854 0.1531 0.6749 -0.2086 32778TIP3 H159843 4.892 6.833 8.948 0.4921 -0.3664 -0.0788 32778TIP3 H259844 4.944 6.914 8.831 -0.4540 1.1259 0.5042 32779TIP3 OH259845 2.815 1.068 1.290 0.8736 -0.4030 0.3309 32779TIP3 H159846 2.727 1.106 1.300 1.4929 1.2522 -0.1829 32779TIP3 H259847 2.849 1.107 1.210 2.1887 -0.8243 0.6609 32780TIP3 OH259848 10.029 5.681 3.275 -0.1700 0.0107 -0.3264 32780TIP3 H159849 9.964 5.748 3.256 1.5427 1.3593 -1.8130 32780TIP3 H259850 10.016 5.614 3.208 0.7562 0.9353 -1.4902 32781TIP3 OH259851 4.866 0.856 0.505 -0.1064 0.3017 -0.1748 32781TIP3 H159852 4.793 0.874 0.564 -0.3407 1.8775 -0.8822 32781TIP3 H259853 4.943 0.892 0.549 -0.0275 0.1284 -0.1688 32782TIP3 OH259854 10.607 5.434 1.155 0.1284 0.2991 -0.4843 32782TIP3 H159855 10.588 5.449 1.062 0.8465 1.9907 -0.4089 32782TIP3 H259856 10.580 5.344 1.171 0.6418 -0.2732 -2.5068 32783TIP3 OH259857 6.082 10.885 9.781 -0.3072 0.7294 0.1584 32783TIP3 H159858 5.991 10.907 9.762 -0.5345 0.9725 1.5018 32783TIP3 H259859 6.090 10.793 9.757 -1.0104 0.6008 0.4122 32784TIP3 OH259860 9.023 11.261 10.065 -1.0769 0.5045 -0.0384 32784TIP3 H159861 9.015 11.352 10.096 -0.3764 1.1997 -1.7446 32784TIP3 H259862 8.985 11.208 10.135 0.1462 1.9754 1.8359 32785TIP3 OH259863 3.299 8.498 0.719 0.1525 0.2683 -0.0811 32785TIP3 H159864 3.207 8.518 0.738 -0.2027 0.4230 -1.7962 32785TIP3 H259865 3.346 8.529 0.796 -1.2775 -0.3174 1.0789 32786TIP3 OH259866 9.136 8.055 10.430 -0.5963 0.1667 -0.2794 32786TIP3 H159867 9.121 8.057 10.336 -2.2415 0.3712 -0.0451 32786TIP3 H259868 9.135 7.961 10.453 -1.6278 0.1583 -0.2900 32787TIP3 OH259869 7.084 1.681 1.261 -0.2123 0.2157 0.2034 32787TIP3 H159870 7.118 1.658 1.348 -0.0738 0.1880 0.1418 32787TIP3 H259871 7.158 1.667 1.202 0.3833 2.3701 0.3717 32788TIP3 OH259872 8.195 4.990 1.941 0.1255 -0.2615 0.0461 32788TIP3 H159873 8.133 5.029 1.880 -0.0408 1.9174 1.4938 32788TIP3 H259874 8.154 4.908 1.967 -1.8759 0.7963 0.4434 32789TIP3 OH259875 3.461 9.036 9.171 -0.0794 -0.1581 -0.6494 32789TIP3 H159876 3.397 9.014 9.238 -1.0404 1.8388 -0.8354 32789TIP3 H259877 3.530 9.083 9.218 0.4343 -0.8547 -0.7010 32790TIP3 OH259878 5.699 6.881 10.227 0.3935 -0.2449 -0.6845 32790TIP3 H159879 5.637 6.903 10.297 0.6686 -0.2101 -0.4494 32790TIP3 H259880 5.660 6.918 10.148 -1.0739 -2.2346 -0.9828 32791TIP3 OH259881 10.789 11.462 3.884 0.0575 -0.8168 0.0035 32791TIP3 H159882 10.869 11.429 3.842 -0.6141 -1.4937 -0.7909 32791TIP3 H259883 10.777 11.550 3.847 0.6018 -0.5867 0.3670 32792TIP3 OH259884 11.683 0.798 0.084 0.0124 -0.6309 -0.4705 32792TIP3 H159885 11.732 0.787 0.165 -0.7106 -0.2792 0.0269 32792TIP3 H259886 11.678 0.710 0.047 1.4706 -0.5911 -0.8195 32793TIP3 OH259887 2.969 9.526 10.008 -0.3972 0.0088 -0.0754 32793TIP3 H159888 2.936 9.494 10.092 2.6915 1.8298 2.0423 32793TIP3 H259889 3.026 9.456 9.976 0.3964 0.2962 0.6773 32794TIP3 OH259890 4.226 8.021 7.949 0.3359 0.3183 -0.2888 32794TIP3 H159891 4.270 7.962 8.011 -0.3257 1.5647 1.4697 32794TIP3 H259892 4.147 7.975 7.923 0.0335 0.2276 0.7441 32795TIP3 OH259893 1.317 5.132 1.863 0.0772 -0.1980 -0.2712 32795TIP3 H159894 1.413 5.128 1.863 0.1855 1.6308 -0.4842 32795TIP3 H259895 1.292 5.099 1.777 0.6022 0.4467 -0.6868 32796TIP3 OH259896 8.655 10.347 8.851 0.4262 -0.1477 0.0218 32796TIP3 H159897 8.689 10.397 8.777 1.0620 -3.3872 -2.0514 32796TIP3 H259898 8.733 10.305 8.889 -0.0489 0.5641 1.8594 32797TIP3 OH259899 5.573 9.043 7.110 -0.0887 -0.0669 -0.1970 32797TIP3 H159900 5.529 9.035 7.026 -0.0313 -2.5445 -0.0613 32797TIP3 H259901 5.663 9.067 7.088 -0.5208 1.1641 -0.6991 32798TIP3 OH259902 1.435 11.813 2.778 -0.6521 0.2926 -0.9912 32798TIP3 H159903 1.510 11.870 2.763 -1.0551 1.6228 1.5903 32798TIP3 H259904 1.359 11.870 2.765 -1.0696 0.3181 1.2540 32799TIP3 OH259905 4.964 4.833 8.380 -0.5885 -0.0194 0.1961 32799TIP3 H159906 4.980 4.837 8.285 -1.9393 1.3448 -0.0177 32799TIP3 H259907 5.017 4.905 8.415 0.4457 -0.9460 0.5952 32800TIP3 OH259908 8.598 3.228 3.493 0.1051 0.5699 -0.3549 32800TIP3 H159909 8.536 3.170 3.448 -0.0111 0.7810 -0.4669 32800TIP3 H259910 8.587 3.208 3.586 -0.1202 0.5969 -0.3757 32801TIP3 OH259911 11.525 9.680 10.379 0.5114 0.4239 0.9550 32801TIP3 H159912 11.617 9.674 10.403 0.5887 1.0040 0.8120 32801TIP3 H259913 11.495 9.762 10.418 -0.5993 -0.9075 3.1082 32802TIP3 OH259914 7.805 1.029 10.154 0.1729 -0.0273 0.0529 32802TIP3 H159915 7.710 1.021 10.141 0.3051 1.3072 -2.3328 32802TIP3 H259916 7.816 1.031 10.249 -2.0597 -1.3236 0.4051 32803TIP3 OH259917 3.044 0.213 1.014 0.0762 0.4453 -0.3248 32803TIP3 H159918 2.977 0.282 1.020 0.0104 0.5264 -1.7338 32803TIP3 H259919 3.033 0.177 0.926 -0.3210 -1.8203 0.5756 32804TIP3 OH259920 7.928 4.929 10.110 0.2936 -0.5419 0.3197 32804TIP3 H159921 7.872 4.930 10.188 1.2639 -0.4834 1.0329 32804TIP3 H259922 8.016 4.941 10.144 0.7367 -0.5232 -0.7990 32805TIP3 OH259923 9.933 4.095 10.788 0.2162 0.2263 -0.2179 32805TIP3 H159924 9.906 4.085 10.880 -1.0030 0.7972 -0.4884 32805TIP3 H259925 10.019 4.137 10.792 -0.3041 1.2585 0.6641 32806TIP3 OH259926 10.019 5.075 10.217 0.2676 1.1832 -0.6801 32806TIP3 H159927 10.034 4.981 10.204 0.6065 0.9290 1.2769 32806TIP3 H259928 10.084 5.117 10.160 0.3124 0.2379 -1.3546 32807TIP3 OH259929 7.839 9.509 9.939 0.2000 0.6180 0.3413 32807TIP3 H159930 7.932 9.520 9.957 0.2990 2.3572 -0.9189 32807TIP3 H259931 7.802 9.596 9.955 -0.9218 0.3591 -0.7322 32808TIP3 OH259932 1.167 9.726 2.087 -0.1329 -0.0701 0.1586 32808TIP3 H159933 1.186 9.635 2.065 -2.0403 -0.7327 1.0514 32808TIP3 H259934 1.245 9.756 2.135 0.7488 -1.0217 -0.6326 32809TIP3 OH259935 5.467 8.408 1.936 0.3007 0.0998 -0.2752 32809TIP3 H159936 5.450 8.353 1.859 0.2930 0.3910 -0.4843 32809TIP3 H259937 5.430 8.359 2.009 1.0686 -0.5873 -0.3281 32810TIP3 OH259938 11.196 10.208 2.928 -0.0357 0.3719 -0.3801 32810TIP3 H159939 11.174 10.120 2.960 1.3261 0.1263 -0.0417 32810TIP3 H259940 11.113 10.255 2.930 -0.6923 -0.7398 -0.0277 32811TIP3 OH259941 5.828 1.748 8.293 0.2440 0.1572 0.0016 32811TIP3 H159942 5.787 1.662 8.298 0.0231 -0.1403 -3.8334 32811TIP3 H259943 5.914 1.736 8.333 -0.5438 -1.2365 1.3726 32812TIP3 OH259944 2.372 6.541 10.863 0.2458 -0.1015 0.1120 32812TIP3 H159945 2.378 6.636 10.871 0.6446 0.0139 -1.3037 32812TIP3 H259946 2.280 6.525 10.839 -0.6797 -0.3720 3.2919 32813TIP3 OH259947 0.386 6.524 7.030 0.2049 -0.1909 -0.4283 32813TIP3 H159948 0.440 6.453 6.997 -0.0186 -0.7320 0.3442 32813TIP3 H259949 0.362 6.497 7.119 -3.0817 -0.9419 -1.4461 32814TIP3 OH259950 4.424 8.402 3.274 -0.5035 -0.0020 -0.6389 32814TIP3 H159951 4.408 8.371 3.363 -1.0582 0.7997 -0.4556 32814TIP3 H259952 4.373 8.343 3.219 -0.7960 -0.0001 -0.3712 32815TIP3 OH259953 10.657 7.430 9.600 -0.2830 0.0802 0.1702 32815TIP3 H159954 10.709 7.456 9.524 -0.4139 1.1360 0.4251 32815TIP3 H259955 10.622 7.512 9.634 0.8429 -0.2149 2.1756 32816TIP3 OH259956 5.466 0.939 7.904 -0.0369 -0.5895 -0.1250 32816TIP3 H159957 5.430 1.002 7.841 0.1107 -1.0668 -0.6990 32816TIP3 H259958 5.416 0.859 7.889 -0.6600 -0.4370 1.0374 32817TIP3 OH259959 1.228 5.455 0.661 -0.7137 0.1476 0.0774 32817TIP3 H159960 1.243 5.533 0.608 -0.3689 -0.1026 -0.1930 32817TIP3 H259961 1.306 5.401 0.648 -0.5548 0.1514 0.9555 32818TIP3 OH259962 7.078 9.789 1.831 0.6082 0.0774 0.3333 32818TIP3 H159963 7.019 9.859 1.856 1.2861 0.8287 -0.1015 32818TIP3 H259964 7.021 9.717 1.805 -0.2209 1.5075 -2.1915 32819TIP3 OH259965 7.448 7.179 10.319 -0.3872 0.0588 -0.5605 32819TIP3 H159966 7.512 7.140 10.259 -1.1538 0.7630 -1.8844 32819TIP3 H259967 7.488 7.171 10.406 1.3384 0.1689 -1.3083 32820TIP3 OH259968 1.622 9.109 2.577 0.3762 0.5637 0.1364 32820TIP3 H159969 1.703 9.137 2.535 0.4652 1.0065 0.5875 32820TIP3 H259970 1.588 9.188 2.620 0.1474 0.1906 0.6586 32821TIP3 OH259971 9.498 11.072 2.655 0.4489 -0.1113 -0.5579 32821TIP3 H159972 9.549 11.108 2.583 1.1586 -1.6386 -0.8650 32821TIP3 H259973 9.410 11.060 2.618 0.3765 0.6449 -0.6456 32822TIP3 OH259974 2.197 1.887 2.781 0.3913 -0.1926 0.4372 32822TIP3 H159975 2.170 1.978 2.773 2.0969 0.2846 -0.4500 32822TIP3 H259976 2.142 1.852 2.851 -1.8019 0.8940 -0.6368 32823TIP3 OH259977 2.246 7.102 11.030 -0.2349 -0.1837 -0.5921 32823TIP3 H159978 2.213 7.148 10.953 -0.0572 0.4118 -0.3182 32823TIP3 H259979 2.217 7.155 0.037 0.0363 -0.4754 -0.2733 32824TIP3 OH259980 8.999 1.235 0.054 -0.3452 -0.2446 -0.1784 32824TIP3 H159981 8.979 1.177 11.049 1.7223 -0.4385 -0.6574 32824TIP3 H259982 8.921 1.291 0.063 -0.1793 0.6511 -3.3858 32825TIP3 OH259983 9.685 1.848 1.036 -0.2772 -0.2651 -0.1591 32825TIP3 H159984 9.643 1.919 1.085 2.6467 1.4199 0.0941 32825TIP3 H259985 9.671 1.871 0.944 0.9842 0.9231 -0.0821 32826TIP3 OH259986 4.282 2.381 9.553 -0.0866 -0.6386 -0.1200 32826TIP3 H159987 4.256 2.306 9.606 0.1239 -0.4246 0.2973 32826TIP3 H259988 4.366 2.408 9.591 -1.0612 0.9887 0.9980 32827TIP3 OH259989 4.596 9.011 9.961 -0.5047 0.3317 0.5314 32827TIP3 H159990 4.594 9.078 9.892 0.7220 0.0841 0.2409 32827TIP3 H259991 4.590 8.928 9.914 1.3114 0.1174 0.6139 32828TIP3 OH259992 6.412 5.835 8.992 -0.0629 0.3720 0.1751 32828TIP3 H159993 6.418 5.756 9.045 -0.9874 -1.2780 -2.0296 32828TIP3 H259994 6.338 5.883 9.030 0.3156 0.0532 1.3530 32829TIP3 OH259995 2.577 9.379 8.173 0.0281 -0.0065 0.0779 32829TIP3 H159996 2.543 9.469 8.177 -3.0748 -1.0450 -0.2085 32829TIP3 H259997 2.546 9.338 8.254 -1.4762 -1.6489 -1.2482 32830TIP3 OH259998 2.398 9.585 9.087 -0.6140 -0.6581 -0.0808 32830TIP3 H159999 2.309 9.551 9.073 -0.5702 -1.6285 1.7582 32830TIP3 H260000 2.418 9.564 9.178 2.3685 -2.5030 -1.0122 32831TIP3 OH260001 6.472 1.561 1.063 0.0168 0.1953 -0.1391 32831TIP3 H160002 6.451 1.649 1.093 1.2323 0.2043 0.7709 32831TIP3 H260003 6.557 1.542 1.102 -0.0332 -1.2269 -0.6525 32832TIP3 OH260004 11.723 3.835 8.858 -0.3405 0.3486 0.7460 32832TIP3 H160005 11.698 3.883 8.937 -0.2070 0.0117 0.9933 32832TIP3 H260006 11.762 3.902 8.801 -0.2195 0.5463 1.0580 32833TIP3 OH260007 3.266 7.623 9.590 -0.2471 -0.1824 -0.0732 32833TIP3 H160008 3.358 7.642 9.571 -0.2355 -0.2782 -0.1124 32833TIP3 H260009 3.253 7.656 9.679 -0.1486 -0.2588 -0.0305 32834TIP3 OH260010 0.324 1.213 8.454 -0.0567 0.7815 -0.3455 32834TIP3 H160011 0.256 1.280 8.463 -0.2588 0.5204 0.1403 32834TIP3 H260012 0.276 1.132 8.434 0.1088 0.6052 -0.0528 32835TIP3 OH260013 6.936 3.550 10.161 0.2616 -1.0145 0.3813 32835TIP3 H160014 6.904 3.571 10.248 1.2075 -1.7223 0.9240 32835TIP3 H260015 6.859 3.555 10.105 -0.1986 0.3068 1.0898 32836TIP3 OH260016 8.746 7.141 0.366 0.3038 0.4937 0.1653 32836TIP3 H160017 8.810 7.071 0.375 0.8976 1.1044 0.7807 32836TIP3 H260018 8.789 7.219 0.402 0.3912 1.6439 -2.2341 32837TIP3 OH260019 3.485 2.616 2.760 0.6064 -0.1307 -0.1891 32837TIP3 H160020 3.417 2.662 2.808 -0.7242 -0.5014 -1.6638 32837TIP3 H260021 3.531 2.684 2.711 1.2285 0.0993 0.6919 32838TIP3 OH260022 3.223 5.976 10.019 -1.1061 0.0237 -0.0893 32838TIP3 H160023 3.191 5.889 10.042 0.1673 -0.7471 -1.1127 32838TIP3 H260024 3.314 5.977 10.048 -0.8991 0.7517 -0.7258 32839TIP3 OH260025 6.669 1.713 3.994 -0.0301 0.6321 -0.3546 32839TIP3 H160026 6.591 1.697 3.942 0.4053 0.1529 -0.8644 32839TIP3 H260027 6.658 1.659 4.072 0.3902 -0.4419 -1.0282 32840TIP3 OH260028 9.517 7.064 2.063 0.3788 0.4543 -0.7848 32840TIP3 H160029 9.509 7.101 1.975 -1.2426 1.9357 -0.0785 32840TIP3 H260030 9.567 7.128 2.112 0.3906 0.1263 -0.3592 32841TIP3 OH260031 4.879 2.774 10.612 -0.1414 -0.0351 -0.2517 32841TIP3 H160032 4.870 2.780 10.516 1.1444 -1.8367 -0.5340 32841TIP3 H260033 4.912 2.860 10.638 0.5572 0.1383 -1.5969 32842TIP3 OH260034 7.919 6.977 9.753 -0.0783 0.0942 -0.0032 32842TIP3 H160035 7.960 6.967 9.839 0.8239 -0.7220 -0.5212 32842TIP3 H260036 7.873 6.894 9.739 -1.9433 0.9778 0.5579 32843TIP3 OH260037 1.614 2.517 2.243 -0.0854 0.1725 0.0932 32843TIP3 H160038 1.586 2.603 2.212 0.7947 0.3434 -0.2600 32843TIP3 H260039 1.575 2.509 2.330 1.4620 1.8229 1.0146 32844TIP3 OH260040 3.764 9.492 2.697 -0.1430 0.2968 0.0407 32844TIP3 H160041 3.703 9.536 2.755 -0.8223 -0.4198 -0.1081 32844TIP3 H260042 3.708 9.441 2.638 0.5224 1.0447 -1.2705 32845TIP3 OH260043 0.363 11.729 10.471 -0.2030 -0.1625 0.1604 32845TIP3 H160044 0.413 11.679 10.407 -0.3326 0.9514 -0.8470 32845TIP3 H260045 0.328 11.803 10.422 0.7835 1.4878 1.8012 32846TIP3 OH260046 4.836 10.867 0.750 0.0932 0.0310 -0.1469 32846TIP3 H160047 4.894 10.931 0.709 0.7893 -0.5317 -0.0529 32846TIP3 H260048 4.784 10.917 0.813 -2.0215 1.2279 -2.6391 32847TIP3 OH260049 5.625 3.440 1.169 -0.1924 0.7201 0.4173 32847TIP3 H160050 5.718 3.428 1.150 0.1250 2.7076 0.4205 32847TIP3 H260051 5.608 3.380 1.242 1.3835 1.0983 1.1578 32848TIP3 OH260052 3.118 9.964 8.544 0.4423 -0.3593 0.2005 32848TIP3 H160053 3.196 10.009 8.511 -0.7179 0.4500 -1.6265 32848TIP3 H260054 3.098 10.007 8.627 1.2386 0.2439 0.0924 32849TIP3 OH260055 11.586 0.777 8.603 0.1535 -0.3934 0.1632 32849TIP3 H160056 11.571 0.685 8.622 -0.5521 -0.2173 0.5090 32849TIP3 H260057 11.523 0.798 8.534 0.2368 -0.1414 0.1628 32850TIP3 OH260058 1.258 5.711 2.489 -0.1420 0.3703 -0.2795 32850TIP3 H160059 1.294 5.732 2.403 1.6826 -2.9558 -0.4909 32850TIP3 H260060 1.172 5.672 2.470 -0.9501 2.0790 -0.3085 32851TIP3 OH260061 0.610 6.874 1.955 0.3545 0.2145 -0.1743 32851TIP3 H160062 0.616 6.793 2.006 -0.7626 0.1178 -0.1663 32851TIP3 H260063 0.640 6.942 2.015 3.1422 -0.3594 -0.7703 32852TIP3 OH260064 1.104 10.947 0.094 -0.3991 0.0904 -0.1983 32852TIP3 H160065 1.053 10.974 0.170 1.3349 -0.7088 1.3227 32852TIP3 H260066 1.130 10.857 0.113 -1.5121 -0.8486 -2.6559 32853TIP3 OH260067 10.028 1.119 9.190 -0.2613 0.1821 -0.4056 32853TIP3 H160068 10.100 1.125 9.126 -1.4697 0.4948 -1.7966 32853TIP3 H260069 10.008 1.025 9.193 -0.7731 0.2557 -1.1806 32854TIP3 OH260070 2.712 11.211 9.245 -0.0221 -0.5435 -0.5113 32854TIP3 H160071 2.653 11.146 9.283 -0.2994 0.6131 1.1329 32854TIP3 H260072 2.665 11.294 9.253 1.4619 0.2778 0.0718 32855TIP3 OH260073 7.705 1.531 2.248 0.4032 -0.7996 -0.2081 32855TIP3 H160074 7.781 1.474 2.238 0.2506 -1.0476 0.0499 32855TIP3 H260075 7.665 1.534 2.161 1.1623 -0.0246 -0.5507 32856TIP3 OH260076 10.050 11.466 8.515 -0.0809 0.2917 -0.2916 32856TIP3 H160077 10.128 11.418 8.543 -0.3055 -0.7608 -1.3649 32856TIP3 H260078 10.077 11.511 8.435 -0.5215 0.0612 -0.5735 32857TIP3 OH260079 10.891 11.353 2.937 0.0434 0.2864 0.1313 32857TIP3 H160080 10.844 11.332 2.857 1.7097 0.4933 -0.9577 32857TIP3 H260081 10.978 11.315 2.925 -0.3888 -1.9336 2.9524 32858TIP3 OH260082 7.245 5.312 1.440 -0.1615 -0.2580 -0.2327 32858TIP3 H160083 7.166 5.350 1.479 -0.9919 -1.9133 -0.2099 32858TIP3 H260084 7.229 5.314 1.346 -0.3933 -0.9293 -0.2085 32859TIP3 OH260085 3.027 0.686 1.085 -0.3742 0.2108 -0.3526 32859TIP3 H160086 3.029 0.652 0.996 -1.3639 0.9647 -0.6835 32859TIP3 H260087 2.974 0.622 1.134 1.5792 -1.1348 0.1550 32860TIP3 OH260088 10.196 8.258 7.773 -0.2081 0.0240 0.3951 32860TIP3 H160089 10.267 8.224 7.827 -0.2785 -0.4822 0.1783 32860TIP3 H260090 10.170 8.183 7.719 1.4221 1.0925 -2.0351 32861TIP3 OH260091 10.182 10.286 2.086 -0.0231 -0.3303 0.0119 32861TIP3 H160092 10.243 10.311 2.016 -1.3838 -1.3333 -1.6292 32861TIP3 H260093 10.204 10.194 2.104 1.3280 0.3226 2.0828 32862TIP3 OH260094 1.972 8.878 8.795 -0.4679 -0.2743 0.1146 32862TIP3 H160095 2.016 8.940 8.854 -0.5263 -1.3150 1.2837 32862TIP3 H260096 2.031 8.872 8.719 -1.4085 2.7017 -0.9918 32863TIP3 OH260097 4.647 8.053 0.856 -0.6099 0.4491 0.3074 32863TIP3 H160098 4.671 7.962 0.838 2.8067 1.5308 -1.5590 32863TIP3 H260099 4.693 8.074 0.938 -1.1112 0.5977 0.5538 32864TIP3 OH260100 1.559 6.588 9.665 -0.0226 0.5978 0.9723 32864TIP3 H160101 1.650 6.561 9.678 -0.1008 -0.6242 -0.7225 32864TIP3 H260102 1.526 6.604 9.754 1.5073 -0.0404 1.6971 32865TIP3 OH260103 6.679 11.291 2.305 -0.4014 0.3120 0.5537 32865TIP3 H160104 6.592 11.274 2.340 -0.4554 -1.0307 -0.1254 32865TIP3 H260105 6.719 11.204 2.298 1.6058 0.9994 2.3172 32866TIP3 OH260106 8.493 4.467 8.584 -0.1183 -0.0311 0.1829 32866TIP3 H160107 8.400 4.487 8.590 -0.0757 0.1747 0.1719 32866TIP3 H260108 8.531 4.503 8.664 -0.2582 -1.3522 0.8692 32867TIP3 OH260109 0.916 10.336 2.235 0.0528 0.4689 0.4642 32867TIP3 H160110 0.841 10.384 2.270 0.5414 0.8408 1.0158 32867TIP3 H260111 0.991 10.366 2.286 0.4813 -0.3807 0.3643 32868TIP3 OH260112 2.786 8.785 0.802 0.0509 0.0580 -0.1634 32868TIP3 H160113 2.745 8.704 0.770 0.1199 0.4807 -1.3862 32868TIP3 H260114 2.743 8.855 0.752 1.0422 0.6497 -0.2168 32869TIP3 OH260115 0.317 4.091 1.342 -0.3725 -0.0810 -0.0756 32869TIP3 H160116 0.271 4.095 1.258 -0.0334 -0.1580 -0.2699 32869TIP3 H260117 0.320 3.997 1.363 -0.9753 -0.0128 0.3165 32870TIP3 OH260118 10.794 0.610 9.360 -0.3993 -0.4247 0.2617 32870TIP3 H160119 10.838 0.693 9.378 -0.0711 0.0105 -2.1566 32870TIP3 H260120 10.846 0.570 9.290 -2.4774 -1.0082 -1.0560 32871TIP3 OH260121 10.455 4.278 8.890 0.2009 -0.7108 0.6256 32871TIP3 H160122 10.504 4.272 8.972 0.3699 -3.5429 0.4172 32871TIP3 H260123 10.410 4.194 8.883 -1.3859 0.2216 -1.2484 32872TIP3 OH260124 3.571 11.208 1.855 0.7052 -0.0909 0.0255 32872TIP3 H160125 3.574 11.131 1.798 0.6800 0.3148 -0.5308 32872TIP3 H260126 3.484 11.203 1.896 0.9921 -0.7685 0.5927 32873TIP3 OH260127 0.015 1.902 1.626 -0.6677 0.4204 0.2863 32873TIP3 H160128 0.069 1.920 1.549 0.0299 -2.3845 -0.0046 32873TIP3 H260129 0.054 1.955 1.696 0.1702 1.2087 -0.7477 32874TIP3 OH260130 6.421 3.288 3.935 -0.1155 0.0639 -0.4539 32874TIP3 H160131 6.431 3.258 4.026 -1.4252 -0.8176 -0.5643 32874TIP3 H260132 6.474 3.227 3.884 1.0563 0.8872 -0.2523 32875TIP3 OH260133 10.168 1.685 1.019 0.3101 0.1502 -0.1478 32875TIP3 H160134 10.127 1.606 0.984 -0.0288 1.1034 -2.0129 32875TIP3 H260135 10.212 1.724 0.944 -0.0141 2.0363 0.6002 32876TIP3 OH260136 7.620 9.393 9.411 -0.3585 0.2067 -0.1878 32876TIP3 H160137 7.660 9.330 9.471 -0.2167 -0.3960 -0.9069 32876TIP3 H260138 7.622 9.476 9.459 0.4799 -0.0998 0.3247 32877TIP3 OH260139 12.121 4.168 0.333 0.1347 0.7810 0.3299 32877TIP3 H160140 12.034 4.161 0.293 -0.1186 0.9467 0.8456 32877TIP3 H260141 0.012 4.127 0.269 -0.7699 -2.8288 1.5952 32878TIP3 OH260142 1.599 6.610 8.200 0.7253 -0.3146 -0.2559 32878TIP3 H160143 1.581 6.550 8.273 -0.9734 1.5938 0.9884 32878TIP3 H260144 1.660 6.674 8.236 -0.3577 0.8176 -0.3909 32879TIP3 OH260145 9.268 9.796 1.565 0.4594 0.1476 -0.0901 32879TIP3 H160146 9.335 9.748 1.614 1.7259 1.8197 -0.0720 32879TIP3 H260147 9.250 9.873 1.620 -1.3595 -0.1758 -0.2029 32880TIP3 OH260148 4.762 5.135 0.725 0.1101 -0.3000 0.1126 32880TIP3 H160149 4.692 5.075 0.699 -0.3372 -0.0449 0.6816 32880TIP3 H260150 4.821 5.081 0.778 -0.1680 -0.2997 0.4294 32881TIP3 OH260151 9.388 11.106 1.776 0.3223 0.1270 0.5373 32881TIP3 H160152 9.356 11.125 1.688 -0.7221 -0.6051 0.7409 32881TIP3 H260153 9.418 11.015 1.772 1.6792 0.5521 0.5621 32882TIP3 OH260154 9.316 0.450 1.817 -0.4777 -0.2862 0.8123 32882TIP3 H160155 9.357 0.392 1.881 1.5640 -0.0559 -0.2153 32882TIP3 H260156 9.284 0.392 1.749 0.9954 -0.2930 0.0953 32883TIP3 OH260157 4.931 8.191 10.994 0.1350 -0.4857 0.1592 32883TIP3 H160158 4.852 8.213 10.944 1.1699 1.1242 -0.8463 32883TIP3 H260159 5.000 8.185 10.929 1.6601 2.3339 1.3609 32884TIP3 OH260160 0.822 8.913 0.186 -0.2538 -0.2510 0.3108 32884TIP3 H160161 0.824 9.008 0.192 -1.2278 -0.0648 -1.5091 32884TIP3 H260162 0.855 8.894 0.098 -1.9329 -1.4430 -0.1073 32885TIP3 OH260163 6.539 0.786 10.594 0.7495 0.2832 -0.4898 32885TIP3 H160164 6.497 0.785 10.508 -0.3668 0.7739 0.0443 32885TIP3 H260165 6.538 0.694 10.622 0.2887 0.2552 -0.5992 32886TIP3 OH260166 11.305 0.404 0.862 0.0204 -0.7269 -0.3429 32886TIP3 H160167 11.354 0.427 0.783 -2.1389 -0.5938 -1.7325 32886TIP3 H260168 11.307 0.308 0.864 2.2093 -0.7295 0.9413 32887TIP3 OH260169 3.259 5.072 1.160 0.0126 0.0742 -0.4023 32887TIP3 H160170 3.227 5.120 1.084 -0.2448 -2.1197 -1.7566 32887TIP3 H260171 3.191 5.008 1.179 1.2202 -1.1478 0.0158 32888TIP3 OH260172 7.627 10.838 7.511 0.0586 0.1070 -0.6097 32888TIP3 H160173 7.645 10.917 7.458 -0.0947 0.4192 -0.2013 32888TIP3 H260174 7.706 10.825 7.562 -0.2189 0.4939 -0.0602 32889TIP3 OH260175 2.302 8.345 9.053 0.0504 -0.2093 0.2314 32889TIP3 H160176 2.340 8.347 9.141 2.3811 1.5420 -0.6931 32889TIP3 H260177 2.370 8.307 8.998 -0.8826 -0.1496 -1.0100 32890TIP3 OH260178 5.773 12.165 9.575 0.0980 0.0102 0.1779 32890TIP3 H160179 5.801 12.074 9.583 0.7452 0.1664 -0.1986 32890TIP3 H260180 5.828 0.032 9.505 -1.5585 0.1310 -1.1245 32891TIP3 OH260181 1.583 2.624 1.476 0.3988 -0.1077 -0.0292 32891TIP3 H160182 1.649 2.610 1.543 -0.5422 -2.9215 0.4439 32891TIP3 H260183 1.509 2.663 1.522 0.4625 -0.2562 0.2026 32892TIP3 OH260184 0.116 11.817 0.154 -0.2139 -0.0887 0.1317 32892TIP3 H160185 0.183 11.753 0.130 -0.0569 0.3545 -0.6529 32892TIP3 H260186 0.097 11.799 0.246 -0.8134 -1.8644 -0.2809 32893TIP3 OH260187 3.997 1.222 3.055 0.0899 0.1938 -0.3430 32893TIP3 H160188 4.033 1.223 2.967 -0.4694 -0.0079 -0.5798 32893TIP3 H260189 4.069 1.194 3.111 0.5976 0.8389 -0.6635 32894TIP3 OH260190 3.899 10.795 8.945 0.2731 -0.7637 0.0747 32894TIP3 H160191 3.980 10.835 8.913 -0.4121 0.5646 -0.0838 32894TIP3 H260192 3.907 10.799 9.041 0.0391 0.1583 0.0657 32895TIP3 OH260193 0.418 9.163 9.259 -0.4348 -0.3125 0.0919 32895TIP3 H160194 0.438 9.255 9.274 -2.6433 0.4846 -1.3916 32895TIP3 H260195 0.346 9.144 9.319 0.0563 -1.1414 0.4490 32896TIP3 OH260196 10.413 8.017 3.623 0.0449 0.2447 -0.4753 32896TIP3 H160197 10.452 7.931 3.605 0.3694 0.6518 -1.8634 32896TIP3 H260198 10.326 7.997 3.658 0.1188 -0.6529 -0.7664 32897TIP3 OH260199 2.096 3.886 9.257 0.4169 0.6585 -0.2710 32897TIP3 H160200 2.068 3.838 9.180 0.6556 1.7380 -1.0592 32897TIP3 H260201 2.042 3.853 9.328 -1.0477 0.8901 -1.2471 32898TIP3 OH260202 11.469 1.564 1.274 -0.1008 0.0233 0.3573 32898TIP3 H160203 11.541 1.615 1.236 -0.3005 0.0026 -0.0580 32898TIP3 H260204 11.400 1.629 1.291 -0.6768 -0.2012 -0.9461 32899TIP3 OH260205 3.530 0.643 8.869 -0.3085 0.4666 -0.2486 32899TIP3 H160206 3.447 0.595 8.860 -0.7431 1.2678 -0.6100 32899TIP3 H260207 3.595 0.587 8.826 -0.3943 -0.7815 1.1447 32900TIP3 OH260208 5.003 6.039 2.862 0.2221 -0.3101 0.4774 32900TIP3 H160209 4.971 6.051 2.951 1.9077 -0.7253 1.1668 32900TIP3 H260210 4.980 5.949 2.839 2.1019 -1.1151 1.5311 32901TIP3 OH260211 4.843 0.294 9.267 -0.2768 0.6854 -0.6869 32901TIP3 H160212 4.904 0.367 9.274 0.2300 0.1166 1.3904 32901TIP3 H260213 4.778 0.310 9.335 -0.6512 -0.3482 -0.7808 32902TIP3 OH260214 2.579 7.539 10.423 -0.3881 0.3466 -0.3308 32902TIP3 H160215 2.592 7.625 10.463 -1.7501 -0.0743 1.1228 32902TIP3 H260216 2.615 7.477 10.487 -0.1628 -0.2225 -0.9916 32903TIP3 OH260217 0.327 6.688 11.063 0.1471 0.2470 -0.0790 32903TIP3 H160218 0.232 6.673 11.065 0.1566 0.2377 0.4826 32903TIP3 H260219 0.365 6.601 11.053 0.0765 0.3391 -1.3538 32904TIP3 OH260220 1.389 0.643 1.266 -0.1062 -0.1058 0.1319 32904TIP3 H160221 1.309 0.604 1.301 0.8547 0.4640 3.2806 32904TIP3 H260222 1.359 0.720 1.218 -1.5148 -0.6287 0.1240 32905TIP3 OH260223 11.394 8.716 9.979 0.2256 -0.3104 -0.2024 32905TIP3 H160224 11.320 8.776 9.972 -0.2713 -0.8120 0.5395 32905TIP3 H260225 11.373 8.646 9.918 0.8118 0.2665 -1.0783 32906TIP3 OH260226 1.471 1.702 0.042 0.2959 0.0335 -0.5954 32906TIP3 H160227 1.561 1.677 0.065 -0.3054 -0.3455 1.5598 32906TIP3 H260228 1.466 1.795 0.064 0.7393 0.6439 -2.8029 32907TIP3 OH260229 0.283 10.368 9.686 -0.2089 -0.1343 -0.2178 32907TIP3 H160230 0.267 10.360 9.780 -0.8798 -0.4052 -0.3533 32907TIP3 H260231 0.275 10.279 9.652 -0.1369 -0.0126 -0.5594 32908TIP3 OH260232 0.154 11.188 10.603 0.3798 -0.1108 -0.1941 32908TIP3 H160233 0.183 11.201 10.513 -1.7356 -0.2790 -0.9531 32908TIP3 H260234 0.073 11.237 10.610 0.5166 -0.0724 1.6552 32909TIP3 OH260235 1.944 6.000 10.603 -0.3812 -0.0115 0.1775 32909TIP3 H160236 1.896 5.922 10.574 1.1570 -1.6284 1.6937 32909TIP3 H260237 1.901 6.026 10.684 0.3571 -0.5900 0.7739 32910TIP3 OH260238 10.509 12.153 0.696 0.9545 0.1138 0.3920 32910TIP3 H160239 10.522 0.061 0.753 2.4651 -0.6228 1.0832 32910TIP3 H260240 10.418 12.128 0.711 0.0581 2.4310 -0.7073 32911TIP3 OH260241 3.306 10.329 10.223 0.0991 0.5491 -0.1328 32911TIP3 H160242 3.241 10.383 10.267 0.1809 0.9725 -0.5274 32911TIP3 H260243 3.277 10.325 10.132 1.8013 2.6477 -0.8582 32912TIP3 OH260244 9.368 5.656 10.289 0.2298 -0.1985 -0.0038 32912TIP3 H160245 9.274 5.651 10.308 0.3804 -1.5840 0.4478 32912TIP3 H260246 9.403 5.572 10.318 1.6247 0.3194 -0.1288 32913TIP3 OH260247 5.684 11.005 2.706 0.0370 0.1896 0.4331 32913TIP3 H160248 5.654 11.066 2.638 1.0239 0.7409 0.4697 32913TIP3 H260249 5.726 11.061 2.772 -0.8495 -0.3418 1.4753 32914TIP3 OH260250 9.692 3.087 2.265 -0.3371 -0.3487 0.1473 32914TIP3 H160251 9.779 3.106 2.231 -0.7646 0.3187 -0.6108 32914TIP3 H260252 9.686 2.991 2.266 0.4915 -0.3979 0.4456 32915TIP3 OH260253 6.981 5.764 0.590 0.5187 -0.2868 0.0650 32915TIP3 H160254 6.954 5.682 0.550 2.1617 -0.7895 -0.0892 32915TIP3 H260255 6.900 5.811 0.606 -0.3910 -1.5586 -0.6659 32916TIP3 OH260256 5.187 11.235 3.575 0.0077 -0.4406 0.4011 32916TIP3 H160257 5.112 11.228 3.515 0.6029 3.2140 -1.0005 32916TIP3 H260258 5.260 11.195 3.528 -0.0297 0.3481 -0.3330 32917TIP3 OH260259 4.322 0.537 9.833 -0.6868 0.1527 0.3192 32917TIP3 H160260 4.402 0.586 9.847 0.5243 -1.3632 -0.9581 32917TIP3 H260261 4.255 0.585 9.882 1.1117 1.0693 1.9745 32918TIP3 OH260262 7.781 2.796 9.909 -0.0478 -0.1176 -0.2296 32918TIP3 H160263 7.876 2.795 9.922 -0.1699 -2.1004 1.0238 32918TIP3 H260264 7.767 2.855 9.835 2.1412 0.3021 -0.3763 32919TIP3 OH260265 5.678 8.566 0.206 -0.2857 -0.4434 0.0912 32919TIP3 H160266 5.619 8.600 0.138 -0.5019 -1.2009 -0.1036 32919TIP3 H260267 5.761 8.610 0.189 -0.2878 -0.7466 -0.7749 32920TIP3 OH260268 6.933 0.051 9.137 -0.3468 -0.4489 0.4416 32920TIP3 H160269 6.886 12.147 9.095 1.5829 -2.0031 0.8061 32920TIP3 H260270 6.970 0.101 9.065 1.0571 -1.7854 0.1920 32921TIP3 OH260271 9.415 7.283 10.358 0.3700 -0.2035 -0.4066 32921TIP3 H160272 9.484 7.297 10.294 1.8651 0.1315 1.1782 32921TIP3 H260273 9.449 7.212 10.414 -0.3263 0.3109 0.7016 32922TIP3 OH260274 9.812 4.036 3.569 0.7744 -0.2190 -0.1431 32922TIP3 H160275 9.897 4.079 3.570 1.5512 -1.4962 3.7057 32922TIP3 H260276 9.762 4.080 3.637 0.7276 -3.5394 2.1839 32923TIP3 OH260277 1.955 11.686 0.323 -0.1233 0.1876 0.1729 32923TIP3 H160278 1.905 11.618 0.278 -2.3352 1.5708 0.4007 32923TIP3 H260279 1.953 11.761 0.264 -0.5973 1.1101 1.3261 32924TIP3 OH260280 3.435 8.879 2.489 0.2630 0.2567 -0.0465 32924TIP3 H160281 3.454 8.955 2.544 0.0540 -0.5556 1.1772 32924TIP3 H260282 3.519 8.835 2.479 0.2089 0.1415 0.0083 32925TIP3 OH260283 5.345 12.112 8.627 0.3786 -0.1945 0.0550 32925TIP3 H160284 5.383 12.063 8.699 1.6300 0.1781 -0.3374 32925TIP3 H260285 5.401 0.021 8.616 -1.0855 0.9369 0.1360 32926TIP3 OH260286 5.466 1.172 2.549 0.1846 0.3480 -0.1272 32926TIP3 H160287 5.526 1.171 2.624 -0.8850 2.4572 0.8341 32926TIP3 H260288 5.390 1.220 2.580 -2.1373 -2.3146 -1.2651 32927TIP3 OH260289 6.127 5.496 2.225 0.3917 0.1267 0.0285 32927TIP3 H160290 6.127 5.466 2.316 1.9169 -0.7424 -0.2258 32927TIP3 H260291 6.179 5.576 2.226 1.8010 -0.7581 -0.3131 32928TIP3 OH260292 0.388 0.256 6.761 -0.3349 -0.2031 1.0348 32928TIP3 H160293 0.415 0.344 6.787 0.3673 1.1647 -3.4984 32928TIP3 H260294 0.468 0.203 6.767 0.6017 0.8600 -0.9823 32929TIP3 OH260295 7.224 9.125 8.452 -0.1534 0.0817 -0.1550 32929TIP3 H160296 7.146 9.159 8.408 -0.3622 -0.1264 0.0568 32929TIP3 H260297 7.196 9.043 8.492 -0.9296 1.8311 3.2907 32930TIP3 OH260298 3.670 10.704 9.790 0.3840 0.2716 -0.1605 32930TIP3 H160299 3.656 10.742 9.877 3.5356 -1.4953 1.2884 32930TIP3 H260300 3.591 10.652 9.774 -0.2520 0.5918 1.6782 32931TIP3 OH260301 10.300 10.582 0.683 0.3177 0.0411 0.2843 32931TIP3 H160302 10.390 10.600 0.709 -0.3546 1.0231 2.0958 32931TIP3 H260303 10.270 10.663 0.642 0.4450 -0.4980 -0.8873 32932TIP3 OH260304 6.155 11.618 9.787 -0.3311 0.0303 -1.2308 32932TIP3 H160305 6.243 11.583 9.773 -0.5065 -1.0674 0.1933 32932TIP3 H260306 6.169 11.711 9.806 0.8505 -0.5926 1.5333 32933TIP3 OH260307 9.348 5.739 8.237 -0.2835 -0.0404 -0.3700 32933TIP3 H160308 9.274 5.763 8.293 0.7825 -1.7228 1.9004 32933TIP3 H260309 9.425 5.763 8.287 0.7444 -0.2302 -1.7969 32934TIP3 OH260310 1.952 1.411 0.998 -0.4308 -0.2237 -0.3524 32934TIP3 H160311 1.976 1.365 1.079 1.7891 1.7472 0.1876 32934TIP3 H260312 1.890 1.478 1.026 -1.0392 -0.6527 -0.6226 32935TIP3 OH260313 7.627 6.983 3.345 0.3597 -0.0288 -0.0250 32935TIP3 H160314 7.722 6.993 3.340 0.2157 1.4503 -0.3772 32935TIP3 H260315 7.595 7.021 3.263 -0.4907 -1.6205 -0.4822 32936TIP3 OH260316 9.265 3.048 7.861 0.3379 0.4023 0.4558 32936TIP3 H160317 9.184 3.046 7.810 -0.7012 -1.4137 2.0376 32936TIP3 H260318 9.304 3.134 7.842 -1.1183 0.6707 -1.5884 32937TIP3 OH260319 3.750 7.340 8.063 0.3790 -0.3719 0.3644 32937TIP3 H160320 3.735 7.429 8.097 -1.3778 -0.8239 0.8863 32937TIP3 H260321 3.833 7.313 8.102 0.2314 0.5229 1.3505 32938TIP3 OH260322 9.028 4.884 10.581 0.1437 -0.2058 0.0175 32938TIP3 H160323 8.933 4.893 10.583 -0.0373 -1.9311 1.8777 32938TIP3 H260324 9.059 4.937 10.654 0.4812 -0.6930 0.2362 32939TIP3 OH260325 9.410 11.561 0.920 -0.2268 0.2287 -0.1056 32939TIP3 H160326 9.401 11.597 0.832 -0.4265 0.2276 -0.0861 32939TIP3 H260327 9.488 11.604 0.955 0.6095 -0.7227 -0.7416 32940TIP3 OH260328 2.787 5.761 9.906 -0.1563 -0.7715 1.4593 32940TIP3 H160329 2.824 5.775 9.819 -2.0589 0.9416 0.8241 32940TIP3 H260330 2.798 5.668 9.922 -0.8180 -1.3969 -1.1895 32941TIP3 OH260331 1.689 0.919 10.439 -0.2320 0.0310 0.4986 32941TIP3 H160332 1.701 1.013 10.436 -2.7133 0.3854 -0.5606 32941TIP3 H260333 1.594 0.906 10.434 -0.2085 -2.4518 3.3826 32942TIP3 OH260334 4.018 0.651 3.057 0.5253 0.2830 -0.1345 32942TIP3 H160335 4.059 0.734 3.031 0.6300 -0.1874 -1.5814 32942TIP3 H260336 3.925 0.673 3.067 0.9970 1.3289 3.0645 32943TIP3 OH260337 11.465 1.457 1.020 0.6111 -0.3545 0.1855 32943TIP3 H160338 11.472 1.553 1.017 -0.4919 -0.2972 -1.6597 32943TIP3 H260339 11.503 1.434 1.105 -0.6404 1.8564 1.4682 32944TIP3 OH260340 11.911 5.816 10.776 -0.1917 -0.1839 0.3201 32944TIP3 H160341 11.859 5.877 10.828 -0.5127 -1.0361 1.0128 32944TIP3 H260342 11.885 5.835 10.685 0.2962 1.2354 0.4576 32945TIP3 OH260343 5.277 6.322 1.384 -0.0720 0.6004 0.1454 32945TIP3 H160344 5.275 6.277 1.468 0.2068 1.9806 0.9230 32945TIP3 H260345 5.366 6.310 1.352 0.4320 1.7527 1.0358 32946TIP3 OH260346 7.982 5.409 8.451 -0.8251 0.4771 0.1004 32946TIP3 H160347 8.014 5.498 8.465 -1.8059 0.7108 0.9606 32946TIP3 H260348 7.949 5.408 8.361 -2.4247 1.5153 0.6381 32947TIP3 OH260349 4.319 10.535 8.514 0.6102 0.5005 0.1890 32947TIP3 H160350 4.267 10.596 8.461 1.7364 2.1391 0.8909 32947TIP3 H260351 4.370 10.486 8.450 0.6641 1.2201 -0.3348 32948TIP3 OH260352 6.402 0.812 0.312 -0.9388 0.5170 0.2438 32948TIP3 H160353 6.419 0.744 0.378 -1.7520 -0.0506 -0.1060 32948TIP3 H260354 6.411 0.767 0.228 2.3576 1.7522 -0.1890 32949TIP3 OH260355 1.665 0.247 9.789 -0.0670 -0.4379 -0.4755 32949TIP3 H160356 1.746 0.291 9.814 0.3536 0.1045 -2.5494 32949TIP3 H260357 1.597 0.286 9.844 0.6366 1.2899 -0.7648 32950TIP3 OH260358 0.115 6.439 2.030 -0.6913 0.8267 0.5557 32950TIP3 H160359 0.134 6.520 2.078 0.6569 -0.5549 2.4681 32950TIP3 H260360 0.022 6.447 2.007 -1.4743 1.5431 3.5531 32951TIP3 OH260361 11.552 1.080 8.823 0.2924 -0.0230 -0.4066 32951TIP3 H160362 11.643 1.095 8.799 -0.0342 -0.6627 -2.1779 32951TIP3 H260363 11.554 0.999 8.875 0.7407 0.0971 -0.2279 32952TIP3 OH260364 3.800 3.928 10.295 -0.0399 -0.1664 0.4665 32952TIP3 H160365 3.751 3.954 10.216 -1.0150 0.4061 1.2212 32952TIP3 H260366 3.831 3.840 10.276 -1.6282 -0.6741 0.0436 32953TIP3 OH260367 11.318 1.223 0.539 -0.4554 -0.0974 0.2215 32953TIP3 H160368 11.394 1.279 0.554 -0.9863 2.3442 -4.4540 32953TIP3 H260369 11.242 1.278 0.561 -0.9292 -0.2662 -0.9266 32954TIP3 OH260370 0.663 4.910 1.648 -0.1899 -0.0890 0.1627 32954TIP3 H160371 0.581 4.869 1.618 -1.1479 2.4406 -0.9375 32954TIP3 H260372 0.635 4.973 1.714 0.5298 2.1454 -1.5207 32955TIP3 OH260373 5.987 6.329 10.045 0.4162 -0.0606 -0.0558 32955TIP3 H160374 6.018 6.283 10.123 -1.1966 -0.2640 0.4992 32955TIP3 H260375 5.952 6.260 9.989 1.6904 0.0642 -1.0694 32956TIP3 OH260376 8.165 1.878 8.711 0.2004 0.0935 -0.1901 32956TIP3 H160377 8.252 1.904 8.742 0.8885 -1.2091 -0.9403 32956TIP3 H260378 8.106 1.901 8.784 1.2546 0.3865 0.5974 32957TIP3 OH260379 4.971 11.465 8.072 0.2311 0.1049 -0.4589 32957TIP3 H160380 4.906 11.422 8.128 -0.2625 0.2788 -0.8914 32957TIP3 H260381 5.022 11.393 8.035 -0.3509 -0.0971 -0.8840 32958TIP3 OH260382 2.361 11.426 1.991 0.1317 0.3611 -0.1920 32958TIP3 H160383 2.333 11.344 1.951 1.0091 0.0743 -0.2185 32958TIP3 H260384 2.332 11.493 1.928 2.6298 -0.1567 -2.0320 32959TIP3 OH260385 7.808 0.887 2.403 -0.2224 -0.1132 -0.1769 32959TIP3 H160386 7.729 0.843 2.434 0.3529 -1.0716 -0.0138 32959TIP3 H260387 7.776 0.963 2.354 -1.2580 -0.7033 -0.4521 32960TIP3 OH260388 6.501 11.357 10.575 0.0176 -0.2027 -0.2391 32960TIP3 H160389 6.582 11.406 10.586 0.0113 0.1827 -1.7115 32960TIP3 H260390 6.457 11.399 10.501 -1.8666 0.0300 0.9291 32961TIP3 OH260391 1.633 2.400 3.197 0.4547 0.2978 -0.3199 32961TIP3 H160392 1.619 2.460 3.124 -0.2183 -0.5992 -0.9584 32961TIP3 H260393 1.671 2.454 3.266 -0.9722 1.6684 -0.5436 32962TIP3 OH260394 0.749 0.143 11.056 -0.3754 0.0548 0.1282 32962TIP3 H160395 0.691 0.217 0.002 0.8546 0.8634 1.1150 32962TIP3 H260396 0.804 0.169 10.982 1.1310 0.8506 1.4731 32963TIP3 OH260397 10.043 7.176 2.528 0.1088 -0.1145 -0.2067 32963TIP3 H160398 10.093 7.157 2.607 1.0828 1.3516 -0.4219 32963TIP3 H260399 10.098 7.145 2.456 -0.5537 -1.0011 -0.3412 32964TIP3 OH260400 2.723 7.079 1.958 -0.3058 -0.1514 0.2545 32964TIP3 H160401 2.801 7.133 1.970 0.9938 -2.2105 1.7403 32964TIP3 H260402 2.662 7.136 1.911 1.5545 2.0085 0.2552 32965TIP3 OH260403 1.386 2.815 2.566 -0.4126 -0.2343 0.2258 32965TIP3 H160404 1.403 2.820 2.472 0.4081 0.2132 0.3849 32965TIP3 H260405 1.473 2.820 2.606 -0.8061 0.3247 1.0392 32966TIP3 OH260406 3.404 5.570 5.201 -0.3211 -0.3335 0.3833 32966TIP3 H160407 3.399 5.591 5.294 3.2715 -0.3131 0.6989 32966TIP3 H260408 3.422 5.653 5.158 0.7252 -0.7420 0.0162 32967TIP3 OH260409 10.987 3.779 9.028 0.1189 -0.4459 -0.3874 32967TIP3 H160410 11.020 3.853 8.978 -1.0012 -0.5491 -1.3347 32967TIP3 H260411 11.007 3.800 9.119 0.9636 0.4028 -0.7595 32968TIP3 OH260412 0.354 1.076 9.984 -0.1635 -0.1280 -0.1601 32968TIP3 H160413 0.293 1.139 9.945 -0.9139 -0.2159 0.8357 32968TIP3 H260414 0.363 1.104 10.075 0.6051 -0.6366 -0.0711 32969TIP3 OH260415 9.893 10.957 0.872 -0.1358 -0.6749 -0.3925 32969TIP3 H160416 9.801 10.940 0.853 -0.3377 -0.6462 0.5135 32969TIP3 H260417 9.892 11.035 0.927 0.4483 -0.5481 -0.5549 32970TIP3 OH260418 2.704 10.924 10.295 0.4947 0.0445 -0.3501 32970TIP3 H160419 2.794 10.890 10.296 1.1503 1.7032 0.0060 32970TIP3 H260420 2.713 11.015 10.323 -1.1247 0.6691 -1.7372 32971TIP3 OH260421 11.327 0.048 2.301 0.1359 -0.3528 -0.3677 32971TIP3 H160422 11.283 12.131 2.297 -0.4178 -0.0293 -1.4515 32971TIP3 H260423 11.409 0.034 2.253 -1.1645 0.3947 -2.9794 32972TIP3 OH260424 1.638 11.232 9.537 -0.0895 0.3631 -0.5803 32972TIP3 H160425 1.585 11.296 9.585 3.4161 1.6818 1.9158 32972TIP3 H260426 1.604 11.147 9.566 -0.4872 1.1551 1.4366 32973TIP3 OH260427 9.822 3.221 3.244 0.4283 -0.1913 0.1052 32973TIP3 H160428 9.883 3.213 3.318 -1.4445 0.8905 1.8819 32973TIP3 H260429 9.767 3.142 3.250 0.1161 0.0181 0.0512 32974TIP3 OH260430 3.647 8.993 0.676 0.3154 0.2144 -0.0092 32974TIP3 H160431 3.681 9.025 0.760 4.4202 -0.9810 -0.9949 32974TIP3 H260432 3.622 8.902 0.692 -0.0402 0.3301 0.1217 32975TIP3 OH260433 1.937 6.390 3.774 0.2690 -0.0696 0.2425 32975TIP3 H160434 1.900 6.468 3.733 -0.7401 0.6381 2.3951 32975TIP3 H260435 2.032 6.400 3.764 0.2838 2.4520 2.1663 32976TIP3 OH260436 11.950 10.900 1.382 0.0252 0.2844 -0.3584 32976TIP3 H160437 11.959 10.957 1.306 1.6352 1.4504 0.6512 32976TIP3 H260438 12.017 10.832 1.369 -0.2936 -0.0289 -0.3939 32977TIP3 OH260439 1.553 9.404 1.436 -0.0950 -0.7172 -0.0853 32977TIP3 H160440 1.463 9.428 1.458 -0.0488 0.1225 -0.7453 32977TIP3 H260441 1.586 9.359 1.514 -1.0918 -1.0651 0.1491 32978TIP3 OH260442 8.603 4.425 2.678 -0.2284 0.2836 -0.3866 32978TIP3 H160443 8.653 4.498 2.715 -0.4547 -0.1503 0.8157 32978TIP3 H260444 8.659 4.349 2.692 -0.3816 0.0904 -0.8203 32979TIP3 OH260445 10.687 10.248 0.030 -0.1174 0.1003 0.0634 32979TIP3 H160446 10.648 10.205 0.106 -1.6631 -1.3689 -1.4518 32979TIP3 H260447 10.782 10.241 0.045 -0.3688 0.2139 1.9920 32980TIP3 OH260448 2.687 11.363 1.085 0.1055 -0.0149 0.1218 32980TIP3 H160449 2.600 11.323 1.088 0.2767 -0.4217 -0.2007 32980TIP3 H260450 2.670 11.457 1.087 -0.2264 -0.0668 2.8218 32981TIP3 OH260451 11.570 12.037 7.413 0.1272 0.1028 -0.0977 32981TIP3 H160452 11.546 12.030 7.320 -2.4311 2.5742 0.2500 32981TIP3 H260453 11.538 11.956 7.452 0.4794 -0.5985 -1.2038 32982TIP3 OH260454 5.418 4.947 0.893 0.5091 -0.0695 -0.1647 32982TIP3 H160455 5.416 4.960 0.988 1.7193 -2.9499 0.3863 32982TIP3 H260456 5.378 4.861 0.880 -0.4661 0.6581 -2.4045 32983TIP3 OH260457 1.379 2.015 7.949 0.0464 -0.6685 0.3002 32983TIP3 H160458 1.314 1.980 7.889 0.3784 0.5822 -0.8398 32983TIP3 H260459 1.418 2.089 7.902 2.2733 -1.3552 0.9496 32984TIP3 OH260460 5.550 1.607 1.634 0.4538 0.0812 0.2437 32984TIP3 H160461 5.583 1.621 1.545 1.9048 2.5325 1.0605 32984TIP3 H260462 5.471 1.661 1.638 -0.0581 -0.6617 0.2140 32985TIP3 OH260463 3.542 7.713 9.660 -0.0628 0.1710 0.1432 32985TIP3 H160464 3.619 7.731 9.605 -0.4832 3.2436 0.3902 32985TIP3 H260465 3.577 7.709 9.749 0.0614 -0.7042 0.0702 32986TIP3 OH260466 4.927 4.816 10.137 0.6233 -0.6065 -0.3459 32986TIP3 H160467 4.884 4.745 10.183 -1.4655 0.3459 -0.7161 32986TIP3 H260468 4.985 4.855 10.202 2.8693 -3.3765 -0.4965 32987TIP3 OH260469 0.453 1.123 0.612 0.2588 -0.2578 -0.6720 32987TIP3 H160470 0.469 1.105 0.519 0.8669 -0.0442 -0.6147 32987TIP3 H260471 0.540 1.118 0.652 -0.0983 -1.1088 0.0202 32988TIP3 OH260472 3.924 10.890 2.370 0.2503 0.4152 -0.0582 32988TIP3 H160473 3.960 10.838 2.442 -0.5958 -0.7321 -0.4274 32988TIP3 H260474 4.000 10.933 2.331 0.7592 0.8346 1.3193 32989TIP3 OH260475 11.784 3.857 7.480 -0.2412 0.1313 -0.2283 32989TIP3 H160476 11.738 3.931 7.440 -1.0619 0.1678 0.7692 32989TIP3 H260477 11.727 3.829 7.551 -0.6816 -2.4147 -1.4785 32990TIP3 OH260478 0.886 4.826 6.965 -0.3049 0.2740 -0.0627 32990TIP3 H160479 0.972 4.839 7.005 -0.7889 0.3807 0.9600 32990TIP3 H260480 0.906 4.803 6.874 0.8865 -1.5193 0.5938 32991TIP3 OH260481 2.746 1.006 2.445 -0.2457 0.3348 0.4719 32991TIP3 H160482 2.682 1.011 2.374 -0.0496 -0.2992 0.2471 32991TIP3 H260483 2.767 1.098 2.465 0.1396 0.5058 -0.6900 32992TIP3 OH260484 5.214 0.782 8.144 -0.0540 0.0423 -0.1286 32992TIP3 H160485 5.250 0.768 8.056 0.6604 -3.0467 0.5350 32992TIP3 H260486 5.119 0.779 8.132 0.0383 -0.5862 -0.7942 32993TIP3 OH260487 1.926 7.072 3.736 0.3890 0.2084 -0.0847 32993TIP3 H160488 2.015 7.081 3.771 0.3797 2.1491 -0.4630 32993TIP3 H260489 1.934 7.102 3.645 -0.2397 -1.6796 -0.8005 32994TIP3 OH260490 0.653 2.334 7.999 0.0593 -0.0372 0.5496 32994TIP3 H160491 0.690 2.249 7.976 1.6227 0.7001 0.1694 32994TIP3 H260492 0.566 2.315 8.033 0.4246 -1.7871 0.5618 32995TIP3 OH260493 5.926 2.149 7.992 0.1949 0.2858 -0.0516 32995TIP3 H160494 5.925 2.074 7.932 0.6299 0.0900 0.1869 32995TIP3 H260495 6.019 2.165 8.009 0.1241 1.0981 -0.3757 32996TIP3 OH260496 1.864 5.364 1.033 -0.5969 0.2785 -0.1486 32996TIP3 H160497 1.829 5.453 1.037 -1.2633 0.0298 -0.2839 32996TIP3 H260498 1.950 5.374 0.992 -1.1184 0.7426 -1.1750 32997TIP3 OH260499 3.488 2.109 1.477 0.3751 -0.1590 0.7324 32997TIP3 H160500 3.576 2.137 1.504 0.4032 -1.1833 1.7869 32997TIP3 H260501 3.441 2.191 1.461 1.5996 0.4018 -0.1693 32998TIP3 OH260502 10.880 11.572 10.549 0.2505 0.4495 -0.7104 32998TIP3 H160503 10.916 11.515 10.617 0.3783 0.8833 -0.4103 32998TIP3 H260504 10.831 11.639 10.598 1.0798 1.2883 -0.9948 32999TIP3 OH260505 4.901 12.158 2.263 0.4275 0.1667 0.5067 32999TIP3 H160506 4.976 12.099 2.258 -0.9736 -1.5976 -0.6966 32999TIP3 H260507 4.842 12.116 2.325 0.3993 1.5597 1.4702 33000TIP3 OH260508 5.426 11.685 9.443 0.1481 -0.0058 0.2127 33000TIP3 H160509 5.431 11.623 9.516 -1.9412 1.1012 1.4159 33000TIP3 H260510 5.486 11.756 9.467 -0.4656 0.3124 0.8463 33001TIP3 OH260511 9.517 1.315 7.692 0.1481 -0.2559 -0.1542 33001TIP3 H160512 9.473 1.273 7.766 1.3344 -1.7247 -0.2257 33001TIP3 H260513 9.458 1.302 7.618 0.0831 -1.0267 0.0246 33002TIP3 OH260514 7.003 2.751 2.140 0.1296 -0.0104 -0.3777 33002TIP3 H160515 7.070 2.786 2.199 -0.5724 0.7313 -0.0129 33002TIP3 H260516 7.007 2.808 2.063 -0.7811 0.6761 0.0746 33003TIP3 OH260517 9.103 8.519 9.145 -0.0947 -0.0394 0.7262 33003TIP3 H160518 9.166 8.573 9.194 1.2616 -1.3251 0.4654 33003TIP3 H260519 9.046 8.483 9.212 0.1097 0.2868 1.0838 33004TIP3 OH260520 5.513 2.665 9.365 -0.5867 0.1675 -0.4252 33004TIP3 H160521 5.453 2.666 9.440 0.3608 -0.2159 0.3564 33004TIP3 H260522 5.595 2.631 9.400 -0.6732 -1.9619 -2.0810 33005TIP3 OH260523 10.017 5.968 7.425 -0.2137 0.1214 -0.1190 33005TIP3 H160524 9.925 5.971 7.401 -0.1482 1.5961 -0.2798 33005TIP3 H260525 10.043 6.060 7.433 1.1949 -0.2688 0.1070 33006TIP3 OH260526 0.328 1.591 9.121 -0.4006 -0.1005 0.3933 33006TIP3 H160527 0.319 1.531 9.047 -0.6951 1.7155 -1.1374 33006TIP3 H260528 0.383 1.662 9.087 -0.3304 0.6668 2.0117 33007TIP3 OH260529 4.906 9.740 0.352 0.6933 0.0996 -0.2034 33007TIP3 H160530 4.958 9.820 0.343 -0.8086 1.2002 0.4582 33007TIP3 H260531 4.949 9.691 0.422 1.0802 0.7875 0.0527 33008TIP3 OH260532 5.840 6.305 1.050 -0.1104 -0.3265 0.2560 33008TIP3 H160533 5.854 6.367 1.121 -0.4145 -0.0266 0.0566 33008TIP3 H260534 5.780 6.240 1.087 2.0275 -1.8537 1.2528 33009TIP3 OH260535 5.305 6.907 2.121 0.5767 0.3639 -0.2359 33009TIP3 H160536 5.294 6.842 2.052 1.7281 0.7632 -0.8147 33009TIP3 H260537 5.398 6.904 2.143 0.5511 1.4279 0.1083 33010TIP3 OH260538 7.721 3.465 10.125 -0.1752 0.7034 0.0659 33010TIP3 H160539 7.659 3.398 10.154 1.0922 -1.1573 -1.2294 33010TIP3 H260540 7.783 3.473 10.197 -1.5119 2.1377 1.1195 33011TIP3 OH260541 0.057 3.331 1.007 0.1721 0.4091 0.0066 33011TIP3 H160542 0.055 3.323 1.103 1.5789 -0.6647 -0.0238 33011TIP3 H260543 12.165 3.404 0.988 0.1938 0.9253 1.7251 33012TIP3 OH260544 3.382 2.380 1.454 0.5571 -0.0469 -0.2513 33012TIP3 H160545 3.467 2.408 1.421 0.6045 -0.5334 -0.5620 33012TIP3 H260546 3.337 2.461 1.477 -0.5540 0.6273 -4.0505 33013TIP3 OH260547 3.997 8.872 1.036 -0.4549 -0.4005 0.4554 33013TIP3 H160548 3.924 8.918 1.077 -1.6112 0.3160 -2.2232 33013TIP3 H260549 3.958 8.821 0.965 1.4905 -1.2081 -0.1235 33014TIP3 OH260550 9.015 1.777 8.854 -0.2840 -0.1120 -0.2190 33014TIP3 H160551 9.067 1.747 8.929 0.0293 0.3171 -0.2587 33014TIP3 H260552 8.938 1.720 8.853 -1.1448 0.9341 1.4572 33015TIP3 OH260553 2.370 6.496 1.277 0.0946 0.0237 0.2372 33015TIP3 H160554 2.397 6.424 1.220 1.8841 -1.0321 2.2815 33015TIP3 H260555 2.437 6.500 1.345 -0.9974 2.3730 1.3049 33016TIP3 OH260556 10.180 0.572 2.072 -0.0892 0.4654 -0.2895 33016TIP3 H160557 10.275 0.578 2.068 -0.0984 0.4474 -0.5503 33016TIP3 H260558 10.159 0.573 2.165 0.3028 -1.9082 -0.1151 33017TIP3 OH260559 3.010 0.395 10.397 -0.2008 0.1598 -0.4274 33017TIP3 H160560 2.960 0.448 10.335 -0.9410 0.4458 0.3972 33017TIP3 H260561 3.087 0.449 10.417 2.0367 -1.4218 -3.8356 33018TIP3 OH260562 2.992 2.867 8.929 0.5152 -0.0397 0.6779 33018TIP3 H160563 3.006 2.849 9.022 4.0231 0.7914 0.4388 33018TIP3 H260564 3.011 2.960 8.920 -1.4925 0.2888 -0.6564 33019TIP3 OH260565 10.064 1.279 11.042 0.2314 0.0365 -0.6888 33019TIP3 H160566 10.101 1.344 0.034 -1.2523 2.2362 -2.0169 33019TIP3 H260567 10.136 1.258 10.982 1.3470 -1.2409 0.9705 33020TIP3 OH260568 8.173 2.015 8.480 -0.3484 0.1983 0.7052 33020TIP3 H160569 8.100 2.066 8.447 0.4176 -0.2976 -2.0189 33020TIP3 H260570 8.140 1.974 8.560 -1.3650 3.8567 2.3849 33021TIP3 OH260571 3.849 11.169 7.697 -0.1411 0.1837 -1.1663 33021TIP3 H160572 3.867 11.206 7.610 -2.4788 -0.6673 -2.0958 33021TIP3 H260573 3.757 11.143 7.693 -0.7486 1.3885 2.0621 33022TIP3 OH260574 4.422 5.565 9.583 -0.2140 -0.1087 -0.7050 33022TIP3 H160575 4.438 5.562 9.489 0.4415 -1.3963 -0.5780 33022TIP3 H260576 4.503 5.532 9.622 -0.2898 0.8640 0.3463 33023TIP3 OH260577 4.270 4.555 1.618 0.4930 0.5469 -0.1499 33023TIP3 H160578 4.204 4.486 1.613 0.5940 0.5026 -1.1859 33023TIP3 H260579 4.257 4.595 1.704 -0.3686 0.0316 -0.0293 33024TIP3 OH260580 8.654 6.996 10.494 -0.6229 -0.3915 -0.3722 33024TIP3 H160581 8.628 6.971 10.405 0.8476 1.4850 -1.4066 33024TIP3 H260582 8.593 7.065 10.519 -0.3421 -0.1393 -0.3812 33025TIP3 OH260583 0.526 0.102 8.355 0.3899 -0.3757 -0.4194 33025TIP3 H160584 0.563 0.077 8.439 -0.6503 -0.7370 -0.0560 33025TIP3 H260585 0.545 0.196 8.347 0.1075 -0.2438 0.4203 33026TIP3 OH260586 2.595 0.977 7.680 0.7591 -0.1842 0.5022 33026TIP3 H160587 2.578 1.062 7.638 -0.6582 -0.3626 0.6669 33026TIP3 H260588 2.605 0.916 7.607 -1.6920 -0.4929 0.3539 33027TIP3 OH260589 7.756 6.129 11.009 0.5077 0.0279 -0.1494 33027TIP3 H160590 7.784 6.217 10.984 0.2538 -0.1809 -1.2083 33027TIP3 H260591 7.666 6.123 10.980 1.1077 -1.2482 -1.9202 33028TIP3 OH260592 11.707 1.896 3.881 -0.1417 0.0846 0.0240 33028TIP3 H160593 11.793 1.935 3.867 -0.8922 1.6835 -0.4436 33028TIP3 H260594 11.706 1.817 3.828 0.0935 1.5149 -2.2461 33029TIP3 OH260595 3.262 7.931 1.134 0.1960 -0.0851 0.7591 33029TIP3 H160596 3.219 8.011 1.165 -1.4279 -0.9908 0.9890 33029TIP3 H260597 3.327 7.911 1.201 1.3133 1.5482 0.2099 33030TIP3 OH260598 9.832 9.032 10.317 -0.3620 0.1955 -0.8253 33030TIP3 H160599 9.894 9.055 10.248 0.0839 0.7134 -0.2633 33030TIP3 H260600 9.868 9.072 10.396 -0.1973 -1.4617 -0.0300 33031TIP3 OH260601 9.681 11.880 10.398 0.2716 -0.2914 -1.2149 33031TIP3 H160602 9.641 11.793 10.407 0.6729 -0.3105 0.7138 33031TIP3 H260603 9.772 11.862 10.376 0.2699 -0.3514 -1.1725 33032TIP3 OH260604 4.714 11.247 1.015 -0.6920 -0.2334 -0.5498 33032TIP3 H160605 4.784 11.312 1.026 0.1383 -1.0563 -0.8788 33032TIP3 H260606 4.649 11.291 0.960 -0.4166 0.5258 -0.2825 33033TIP3 OH260607 3.242 3.240 1.600 0.0872 -0.2438 0.1723 33033TIP3 H160608 3.178 3.169 1.603 0.1238 -0.3542 -1.0518 33033TIP3 H260609 3.323 3.201 1.632 -0.2077 -0.3906 0.7476 33034TIP3 OH260610 5.669 0.878 1.804 0.6539 -0.1322 -0.2273 33034TIP3 H160611 5.737 0.811 1.801 -0.4729 -1.3152 -0.6795 33034TIP3 H260612 5.629 0.876 1.717 -0.1496 0.3280 0.1155 33035TIP3 OH260613 8.740 3.760 8.657 0.1229 -0.0104 0.3753 33035TIP3 H160614 8.677 3.767 8.586 0.1305 0.5225 0.4176 33035TIP3 H260615 8.688 3.767 8.737 0.2553 0.6225 0.4086 33036TIP3 OH260616 3.471 3.253 10.845 0.5946 -0.1451 -0.0640 33036TIP3 H160617 3.557 3.286 10.821 0.7954 -0.8703 -0.3934 33036TIP3 H260618 3.433 3.222 10.762 -0.0094 0.2258 0.0676 33037TIP3 OH260619 9.730 7.359 0.458 -0.4989 -0.3563 -0.5320 33037TIP3 H160620 9.816 7.330 0.429 -0.1046 -0.8925 1.0773 33037TIP3 H260621 9.722 7.449 0.425 0.2189 -0.6676 -1.5910 33038TIP3 OH260622 3.983 8.947 7.999 -0.1447 0.0004 0.2938 33038TIP3 H160623 3.901 8.898 7.994 0.3158 -0.7428 -0.2475 33038TIP3 H260624 4.004 8.968 7.908 -0.1283 0.8590 0.4927 33039TIP3 OH260625 3.642 10.830 0.787 -0.3091 -0.2187 0.4244 33039TIP3 H160626 3.624 10.737 0.775 -0.9493 -0.2137 1.2183 33039TIP3 H260627 3.717 10.848 0.731 1.3915 -1.7424 2.1001 33040TIP3 OH260628 4.485 4.312 0.802 0.5703 0.4102 0.0258 33040TIP3 H160629 4.536 4.330 0.881 -0.4752 0.8348 0.6248 33040TIP3 H260630 4.422 4.245 0.829 -0.8240 1.6635 0.0167 33041TIP3 OH260631 8.576 11.591 2.181 0.3592 0.2153 0.2701 33041TIP3 H160632 8.607 11.545 2.103 -1.9816 0.4222 -0.8350 33041TIP3 H260633 8.603 11.682 2.167 -0.9039 0.4481 -0.8130 33042TIP3 OH260634 10.707 8.264 1.810 0.5309 0.3142 -0.5248 33042TIP3 H160635 10.740 8.343 1.854 0.9141 1.3048 -2.4860 33042TIP3 H260636 10.612 8.271 1.815 0.5675 0.7095 -0.3862 33043TIP3 OH260637 11.770 1.435 2.330 -0.2154 0.6870 -0.1015 33043TIP3 H160638 11.842 1.416 2.270 0.3035 -1.6941 1.1726 33043TIP3 H260639 11.693 1.397 2.287 0.2760 -1.6550 0.9794 33044TIP3 OH260640 2.752 8.585 10.767 -0.3146 -0.0598 -0.0947 33044TIP3 H160641 2.817 8.574 10.837 -0.7730 0.0176 0.3522 33044TIP3 H260642 2.731 8.678 10.769 -0.6764 -0.1432 -0.0207 33045TIP3 OH260643 0.915 11.351 0.428 -0.0569 -0.0632 -0.3137 33045TIP3 H160644 0.884 11.398 0.505 1.9763 -0.0295 0.5386 33045TIP3 H260645 0.885 11.260 0.442 -0.3892 0.1058 0.0889 33046TIP3 OH260646 8.879 12.135 9.321 0.0183 0.1790 0.0058 33046TIP3 H160647 8.877 12.043 9.347 -0.5709 0.0536 -0.4704 33046TIP3 H260648 8.802 12.146 9.265 0.2213 0.9031 -0.1375 33047TIP3 OH260649 5.682 1.460 3.145 0.3907 -0.0351 -0.2897 33047TIP3 H160650 5.735 1.517 3.089 -0.3288 0.5698 -0.3632 33047TIP3 H260651 5.725 1.463 3.230 1.0525 -0.3534 -0.6009 33048TIP3 OH260652 7.862 1.662 8.986 -0.1561 0.4165 0.4139 33048TIP3 H160653 7.770 1.646 8.969 0.5037 -0.0874 -3.7117 33048TIP3 H260654 7.879 1.748 8.949 1.3448 -0.2543 -0.5590 33049TIP3 OH260655 3.988 4.645 5.440 -0.3874 -0.4924 0.0904 33049TIP3 H160656 3.999 4.614 5.530 -0.4715 -0.5126 0.0942 33049TIP3 H260657 3.933 4.723 5.448 0.3442 0.0305 0.1402 33050TIP3 OH260658 11.057 11.239 9.011 0.0720 0.2646 0.3056 33050TIP3 H160659 10.987 11.304 9.000 -0.1148 -0.1245 -0.9798 33050TIP3 H260660 11.138 11.289 8.996 -0.0555 0.2704 -0.4028 33051TIP3 OH260661 8.125 5.213 8.561 0.0803 0.0472 0.0048 33051TIP3 H160662 8.049 5.250 8.515 0.6482 1.5414 0.2066 33051TIP3 H260663 8.122 5.119 8.541 -2.0444 -0.0049 0.3614 33052TIP3 OH260664 0.668 2.088 10.381 -0.2919 -0.2373 0.1470 33052TIP3 H160665 0.670 2.184 10.370 -0.3904 -0.4470 -2.3457 33052TIP3 H260666 0.760 2.062 10.375 -0.4187 -0.6406 -5.0039 33053TIP3 OH260667 0.389 1.240 2.401 -0.0810 -0.8901 -0.1146 33053TIP3 H160668 0.333 1.217 2.475 -0.9492 -2.0170 -1.0936 33053TIP3 H260669 0.417 1.330 2.419 1.6598 -1.8876 2.7556 33054TIP3 OH260670 5.461 3.825 9.688 0.5562 -0.5385 -0.1559 33054TIP3 H160671 5.419 3.864 9.611 1.2673 -1.1513 -0.8771 33054TIP3 H260672 5.506 3.898 9.730 0.2003 -0.2049 -0.3500 33055TIP3 OH260673 5.935 2.869 10.245 -0.1104 -0.0880 -0.1580 33055TIP3 H160674 5.840 2.862 10.258 -0.3730 0.5219 -1.5326 33055TIP3 H260675 5.964 2.933 10.310 -0.5537 -0.6385 0.5969 33056TIP3 OH260676 1.211 2.443 2.086 0.0370 0.2932 0.2279 33056TIP3 H160677 1.262 2.462 2.007 2.4045 -1.3439 1.2355 33056TIP3 H260678 1.121 2.434 2.055 0.5587 1.7150 -1.9300 33057TIP3 OH260679 9.520 4.063 2.887 -0.6186 0.0074 0.0141 33057TIP3 H160680 9.577 3.986 2.892 -1.5962 -0.7271 0.1252 33057TIP3 H260681 9.566 4.129 2.939 2.0909 0.7588 -3.0273 33058TIP3 OH260682 10.108 3.372 8.191 -0.3517 0.1009 -0.4707 33058TIP3 H160683 10.160 3.451 8.207 -1.4786 0.7922 -0.0682 33058TIP3 H260684 10.028 3.405 8.148 -0.6076 -0.8811 -0.7603 33059TIP3 OH260685 7.087 5.646 1.362 -0.2306 -0.0977 -0.2492 33059TIP3 H160686 7.146 5.651 1.286 -0.3497 -0.6517 -0.3839 33059TIP3 H260687 7.011 5.698 1.337 0.2791 0.7724 -0.0024 33060TIP3 OH260688 10.992 0.614 9.138 0.0569 0.3499 -0.5491 33060TIP3 H160689 10.978 0.708 9.138 0.2902 0.3966 -1.8188 33060TIP3 H260690 10.976 0.586 9.048 0.7561 -0.7012 -0.3746 33061TIP3 OH260691 7.366 0.103 2.376 -0.0281 0.0128 0.6934 33061TIP3 H160692 7.345 0.163 2.448 -2.1046 -0.7793 0.8104 33061TIP3 H260693 7.339 0.017 2.408 0.7534 -0.6453 -0.3471 33062TIP3 OH260694 2.206 6.009 9.242 0.2128 -0.3033 -0.2711 33062TIP3 H160695 2.195 6.099 9.273 -0.2197 -0.5133 0.1926 33062TIP3 H260696 2.158 6.005 9.159 0.5082 -0.0206 -0.4584 33063TIP3 OH260697 8.112 5.356 9.091 -0.8089 -0.3158 -0.1606 33063TIP3 H160698 8.175 5.287 9.069 -2.2063 -1.3124 -1.2567 33063TIP3 H260699 8.041 5.310 9.136 -1.1604 0.6401 0.2894 33064TIP3 OH260700 4.563 0.476 8.641 -0.0548 -0.6348 0.2439 33064TIP3 H160701 4.511 0.529 8.701 0.8569 -0.9946 1.3987 33064TIP3 H260702 4.619 0.538 8.595 -0.7803 -0.3548 -0.2835 33065TIP3 OH260703 3.366 10.920 1.150 -0.2820 0.4490 0.0645 33065TIP3 H160704 3.387 10.910 1.242 2.2566 0.6656 -0.4304 33065TIP3 H260705 3.298 10.854 1.133 -0.1073 -0.2356 1.8709 33066TIP3 OH260706 1.275 5.235 9.939 0.5578 -0.2585 -0.2921 33066TIP3 H160707 1.342 5.216 10.005 1.7163 0.5753 -1.1800 33066TIP3 H260708 1.316 5.210 9.856 -0.0009 0.8080 -0.9103 33067TIP3 OH260709 6.087 7.377 0.892 0.2355 0.6901 -0.0999 33067TIP3 H160710 6.007 7.349 0.934 0.8708 -1.0712 0.0099 33067TIP3 H260711 6.075 7.471 0.878 -0.8597 0.9289 2.0346 33068TIP3 OH260712 6.220 8.005 9.320 0.1927 0.1678 -0.2524 33068TIP3 H160713 6.312 7.982 9.309 0.7682 2.4101 -0.6075 33068TIP3 H260714 6.221 8.099 9.340 -2.1188 0.6265 -1.9316 33069TIP3 OH260715 4.157 3.280 9.995 0.3117 -0.4865 0.1781 33069TIP3 H160716 4.108 3.202 10.022 0.0206 0.1222 1.4698 33069TIP3 H260717 4.135 3.290 9.902 -0.8077 -1.1016 0.3523 33070TIP3 OH260718 5.234 4.614 2.725 0.1293 -0.2988 0.2876 33070TIP3 H160719 5.260 4.652 2.809 0.5866 0.1264 -0.0425 33070TIP3 H260720 5.142 4.589 2.738 -0.0567 0.5330 0.6524 33071TIP3 OH260721 7.578 9.240 10.462 -0.1125 -0.1361 -0.3576 33071TIP3 H160722 7.606 9.306 10.398 -0.4308 0.0374 -0.3214 33071TIP3 H260723 7.608 9.274 10.546 -1.7732 0.8181 -0.1298 33072TIP3 OH260724 11.072 6.813 8.510 -0.1376 -0.0862 -0.3666 33072TIP3 H160725 11.160 6.784 8.533 -0.0095 -0.3545 -1.1515 33072TIP3 H260726 11.072 6.907 8.527 0.4058 -0.0272 -0.6680 33073TIP3 OH260727 12.067 8.541 8.360 -0.0912 0.8535 -0.2879 33073TIP3 H160728 11.983 8.583 8.343 -0.8296 -0.1062 0.8214 33073TIP3 H260729 12.053 8.449 8.335 0.9699 0.8945 -1.1043 33074TIP3 OH260730 10.255 2.463 11.012 -0.3451 0.0162 0.2045 33074TIP3 H160731 10.229 2.402 10.943 -0.3405 -0.3125 0.4932 33074TIP3 H260732 10.243 2.415 0.026 -1.5192 0.8025 0.5255 33075TIP3 OH260733 11.569 2.019 2.071 -0.1113 0.1088 -0.1353 33075TIP3 H160734 11.620 2.095 2.098 2.5994 -0.9316 -1.8925 33075TIP3 H260735 11.630 1.945 2.079 -1.2973 -1.2399 -2.3940 33076TIP3 OH260736 2.853 3.779 1.461 0.0352 0.8212 -0.3910 33076TIP3 H160737 2.811 3.693 1.459 0.4200 0.4764 2.3742 33076TIP3 H260738 2.946 3.760 1.460 0.1329 1.3102 -1.2408 33077TIP3 OH260739 6.941 6.906 9.400 -0.7910 -0.3597 -0.1847 33077TIP3 H160740 6.896 6.882 9.481 0.0265 -1.9375 -0.1695 33077TIP3 H260741 6.936 6.828 9.345 -0.0603 0.2005 -1.0833 33078TIP3 OH260742 7.196 7.274 0.335 -0.1682 -0.0887 -0.5822 33078TIP3 H160743 7.275 7.222 0.342 -0.9039 -1.1239 0.3581 33078TIP3 H260744 7.136 7.236 0.399 -1.8360 -0.0811 -2.0548 33079TIP3 OH260745 3.841 11.481 3.466 -0.2648 0.0614 0.1017 33079TIP3 H160746 3.798 11.432 3.536 -0.9903 0.2921 -0.1676 33079TIP3 H260747 3.836 11.572 3.494 -1.1490 0.2275 -0.5335 33080TIP3 OH260748 8.519 12.045 8.605 0.0124 -0.2339 -0.3528 33080TIP3 H160749 8.605 12.005 8.620 0.2081 0.2367 -0.2049 33080TIP3 H260750 8.456 11.976 8.626 0.3316 -0.2824 0.4651 33081TIP3 OH260751 1.114 8.682 10.941 -0.2072 0.7936 0.0090 33081TIP3 H160752 1.099 8.776 10.952 0.2661 0.8116 0.5228 33081TIP3 H260753 1.168 8.675 10.863 1.0160 1.0656 0.8041 33082TIP3 OH260754 4.956 1.222 0.156 0.7340 0.1735 -0.0348 33082TIP3 H160755 4.987 1.225 0.066 1.0577 -2.3656 -0.0923 33082TIP3 H260756 5.026 1.176 0.204 -1.1628 -2.2905 0.5973 33083TIP3 OH260757 8.841 8.781 10.683 -0.0908 0.3269 -0.7082 33083TIP3 H160758 8.823 8.699 10.638 -1.1067 1.5515 -2.6673 33083TIP3 H260759 8.765 8.836 10.664 -0.0912 1.2648 1.7369 33084TIP3 OH260760 8.385 0.325 1.720 0.1078 -0.1227 -0.1914 33084TIP3 H160761 8.327 0.298 1.649 -1.0190 -0.4967 0.8424 33084TIP3 H260762 8.328 0.337 1.796 1.4354 -1.1736 1.0489 33085TIP3 OH260763 0.240 10.213 7.701 -0.0163 -0.4073 0.5518 33085TIP3 H160764 0.300 10.258 7.760 1.7198 0.1089 -1.5036 33085TIP3 H260765 0.202 10.282 7.648 0.9711 -1.0934 -1.1276 33086TIP3 OH260766 4.765 1.038 0.242 0.4586 0.4153 0.1540 33086TIP3 H160767 4.820 1.105 0.201 0.6754 0.2057 0.0957 33086TIP3 H260768 4.827 0.978 0.282 0.3054 -0.3223 -0.6922 33087TIP3 OH260769 3.314 7.547 4.126 0.3152 0.7898 -0.2282 33087TIP3 H160770 3.309 7.643 4.121 -0.4119 0.8107 0.6003 33087TIP3 H260771 3.407 7.527 4.121 0.4644 1.5349 -0.5594 33088TIP3 OH260772 0.213 8.312 3.180 1.0942 0.3268 -0.7056 33088TIP3 H160773 0.230 8.225 3.217 3.2201 1.1220 0.3106 33088TIP3 H260774 0.140 8.346 3.232 0.4688 -0.6814 -0.8816 33089TIP3 OH260775 9.684 3.855 2.857 0.6335 -0.3736 0.5690 33089TIP3 H160776 9.660 3.771 2.896 -4.0753 -0.1070 -1.1911 33089TIP3 H260777 9.684 3.839 2.763 1.7998 1.1760 0.2714 33090TIP3 OH260778 5.739 1.328 8.834 0.1440 0.2046 -0.1968 33090TIP3 H160779 5.726 1.356 8.744 -1.1768 0.5416 0.0733 33090TIP3 H260780 5.744 1.232 8.829 -1.0119 0.1441 -0.5318 33091TIP3 OH260781 1.806 1.304 10.991 -0.4887 0.3839 -0.8079 33091TIP3 H160782 1.898 1.313 10.966 0.2753 1.2457 1.9495 33091TIP3 H260783 1.771 1.393 10.985 -1.0438 0.1444 -1.3377 33092TIP3 OH260784 3.532 11.685 10.097 0.0356 0.7494 -0.2931 33092TIP3 H160785 3.527 11.590 10.093 3.6631 0.3653 0.4297 33092TIP3 H260786 3.459 11.711 10.153 -0.1296 -1.7891 0.8125 33093TIP3 OH260787 6.495 10.886 10.249 0.6833 -0.4793 -0.2425 33093TIP3 H160788 6.432 10.818 10.226 0.2986 0.2699 -1.5184 33093TIP3 H260789 6.565 10.877 10.185 0.9146 -0.0489 -0.0593 33094TIP3 OH260790 9.705 8.615 10.932 0.5173 0.2058 0.4223 33094TIP3 H160791 9.777 8.568 10.974 0.5558 -0.1502 -0.0317 33094TIP3 H260792 9.671 8.553 10.868 1.5332 1.3307 -1.2691 33095TIP3 OH260793 0.848 8.713 1.873 0.0604 0.0031 0.6977 33095TIP3 H160794 0.755 8.714 1.894 0.4507 -0.0997 2.6151 33095TIP3 H260795 0.872 8.621 1.880 0.1975 -0.0444 -0.3507 33096TIP3 OH260796 9.365 8.863 2.493 -0.6148 0.2096 -0.4658 33096TIP3 H160797 9.300 8.901 2.553 -0.9336 -0.8701 -0.1004 33096TIP3 H260798 9.431 8.825 2.551 -0.1413 0.4708 -0.8286 33097TIP3 OH260799 0.033 8.923 2.607 -0.5511 0.0021 -0.3212 33097TIP3 H160800 12.160 8.958 2.687 1.1037 1.9661 -0.2446 33097TIP3 H260801 12.146 8.849 2.583 -1.3722 -0.3951 2.3998 33098TIP3 OH260802 6.165 1.130 2.586 -0.0694 0.8740 0.6553 33098TIP3 H160803 6.103 1.115 2.658 1.1513 0.6744 1.7055 33098TIP3 H260804 6.147 1.219 2.558 0.1372 1.3368 1.9299 33099TIP3 OH260805 5.496 0.700 8.668 -0.0108 0.5458 -0.2030 33099TIP3 H160806 5.550 0.772 8.638 1.1480 0.9257 2.5370 33099TIP3 H260807 5.436 0.739 8.731 0.4989 -0.8061 1.1830 33100TIP3 OH260808 7.860 2.568 9.073 -0.4796 0.2051 0.2018 33100TIP3 H160809 7.869 2.660 9.098 -0.0400 0.3700 -0.5411 33100TIP3 H260810 7.824 2.525 9.151 -1.1038 1.0826 0.4119 33101TIP3 OH260811 5.520 3.210 1.336 -0.5884 0.1322 -0.7637 33101TIP3 H160812 5.521 3.123 1.376 -0.0870 0.5596 0.1807 33101TIP3 H260813 5.469 3.264 1.396 -0.9165 0.4894 -1.3536 33102TIP3 OH260814 1.724 2.615 7.325 0.1564 -0.1973 -0.1633 33102TIP3 H160815 1.705 2.611 7.231 0.9699 -0.1182 -0.3435 33102TIP3 H260816 1.683 2.696 7.355 1.2557 0.6245 -0.7958 33103TIP3 OH260817 11.245 1.643 7.954 0.0525 0.1093 -0.1343 33103TIP3 H160818 11.251 1.664 7.861 -0.8575 0.4491 -0.1253 33103TIP3 H260819 11.178 1.701 7.988 1.9876 1.6706 1.2589 33104TIP3 OH260820 9.204 5.228 0.060 -1.0965 -0.1652 0.3601 33104TIP3 H160821 9.219 5.135 0.041 -1.3089 -0.1103 -0.0866 33104TIP3 H260822 9.205 5.270 11.042 -1.8089 0.1293 0.4892 33105TIP3 OH260823 7.021 3.240 2.554 -0.5333 -0.3743 -0.1644 33105TIP3 H160824 7.078 3.213 2.626 0.1087 -0.5283 -0.7155 33105TIP3 H260825 7.026 3.167 2.491 -1.3934 -0.4178 -0.1936 33106TIP3 OH260826 0.842 2.289 7.410 0.6427 0.3020 0.4098 33106TIP3 H160827 0.852 2.194 7.407 1.3706 0.3283 -3.2458 33106TIP3 H260828 0.762 2.304 7.461 -0.1313 -2.3578 0.1022 33107TIP3 OH260829 10.832 9.404 8.075 -0.6212 -0.1174 0.0166 33107TIP3 H160830 10.835 9.412 8.170 1.1114 -1.5161 0.1323 33107TIP3 H260831 10.900 9.340 8.054 -0.9939 0.1195 -2.1674 33108TIP3 OH260832 1.768 3.823 9.370 -0.4301 -0.9507 -0.5627 33108TIP3 H160833 1.798 3.776 9.447 0.1619 -1.3525 -1.0342 33108TIP3 H260834 1.814 3.907 9.373 -2.4755 0.2094 0.9985 33109TIP3 OH260835 10.925 4.679 0.959 -0.0155 0.1214 0.2399 33109TIP3 H160836 10.918 4.713 0.870 0.8920 0.1996 0.1912 33109TIP3 H260837 10.865 4.605 0.962 -0.3490 0.3675 -0.3131 33110TIP3 OH260838 11.370 8.981 2.604 0.9398 -0.0829 0.5213 33110TIP3 H160839 11.452 9.006 2.647 1.7795 -1.8329 0.0405 33110TIP3 H260840 11.379 8.887 2.590 -0.0403 0.1203 -1.8920 33111TIP3 OH260841 10.277 7.252 6.732 -0.4343 0.7856 0.2468 33111TIP3 H160842 10.259 7.340 6.699 -2.0041 0.4890 0.2204 33111TIP3 H260843 10.191 7.217 6.755 -0.3288 -2.0029 -2.8317 33112TIP3 OH260844 2.360 8.898 2.651 -0.0117 0.5982 0.1586 33112TIP3 H160845 2.441 8.928 2.694 0.9815 0.2704 -1.3956 33112TIP3 H260846 2.370 8.926 2.560 -1.7615 0.7104 -0.0265 33113TIP3 OH260847 7.988 1.798 0.809 -0.5532 0.1851 0.6221 33113TIP3 H160848 8.021 1.742 0.879 -0.7590 -0.0530 0.5312 33113TIP3 H260849 8.012 1.754 0.728 -1.9110 -0.5015 0.5565 33114TIP3 OH260850 0.175 10.163 8.845 0.1172 0.4300 0.2082 33114TIP3 H160851 0.147 10.084 8.800 0.5169 0.3394 0.1161 33114TIP3 H260852 0.196 10.225 8.775 2.0192 -0.1461 0.2061 33115TIP3 OH260853 4.046 5.020 9.301 0.0699 0.4335 0.5230 33115TIP3 H160854 4.022 4.932 9.272 0.8952 -0.1845 1.6097 33115TIP3 H260855 3.991 5.036 9.378 0.2935 0.6384 0.6431 33116TIP3 OH260856 7.048 4.655 2.788 -0.4878 -0.1392 -0.5713 33116TIP3 H160857 7.116 4.672 2.853 0.2371 2.3329 -1.8290 33116TIP3 H260858 7.096 4.620 2.713 -0.7362 0.4911 -1.0380 33117TIP3 OH260859 2.479 0.408 1.018 0.0489 -0.0083 -0.1352 33117TIP3 H160860 2.394 0.385 1.057 -1.2564 0.4651 -2.5134 33117TIP3 H260861 2.529 0.446 1.091 -1.8728 -0.0273 1.2726 33118TIP3 OH260862 6.965 10.693 10.307 -0.1678 0.2917 0.5834 33118TIP3 H160863 6.957 10.780 10.345 1.9201 0.6544 0.2976 33118TIP3 H260864 6.981 10.708 10.214 1.3791 -0.2884 0.7098 33119TIP3 OH260865 5.095 9.797 8.028 0.5549 -0.1684 -0.2572 33119TIP3 H160866 5.051 9.720 7.992 -1.4592 0.9400 -0.3427 33119TIP3 H260867 5.028 9.840 8.081 1.3742 1.9180 -0.8159 33120TIP3 OH260868 6.841 3.724 9.158 0.2947 0.0716 -0.0160 33120TIP3 H160869 6.767 3.729 9.218 0.1955 0.1699 -0.1442 33120TIP3 H260870 6.882 3.640 9.177 -0.1714 -0.2288 -0.3113 33121TIP3 OH260871 9.797 6.628 8.746 0.4413 0.5586 1.0036 33121TIP3 H160872 9.748 6.639 8.827 0.8134 0.3918 1.2556 33121TIP3 H260873 9.734 6.646 8.677 0.1450 0.7931 1.3330 33122TIP3 OH260874 0.250 10.300 8.591 0.4397 -0.3891 -0.1325 33122TIP3 H160875 0.312 10.305 8.518 -0.2644 1.0551 -0.6714 33122TIP3 H260876 0.238 10.206 8.606 0.2602 -0.7462 -2.1756 33123TIP3 OH260877 5.022 0.966 2.096 0.1531 0.0623 0.1560 33123TIP3 H160878 4.945 0.934 2.142 -1.5585 -0.5941 -2.8837 33123TIP3 H260879 5.005 1.058 2.081 1.0945 0.4787 1.4313 33124TIP3 OH260880 6.741 3.030 8.182 0.4971 -0.4062 0.4702 33124TIP3 H160881 6.706 2.969 8.117 0.8996 0.0061 -0.1450 33124TIP3 H260882 6.836 3.031 8.165 0.6809 -0.7235 1.4331 33125TIP3 OH260883 2.659 0.562 9.165 0.5118 0.4516 0.3847 33125TIP3 H160884 2.628 0.574 9.255 0.7142 1.4252 0.3367 33125TIP3 H260885 2.710 0.481 9.168 -1.5806 -0.9368 0.5769 33126TIP3 OH260886 7.372 1.113 11.017 0.2364 0.5278 -0.5104 33126TIP3 H160887 7.294 1.134 10.965 0.0702 0.6024 -0.2350 33126TIP3 H260888 7.384 1.018 11.005 0.4378 0.6112 -1.0052 33127TIP3 OH260889 4.027 11.568 3.148 1.3817 -0.1668 0.2698 33127TIP3 H160890 3.937 11.541 3.130 1.1414 -0.2538 1.5295 33127TIP3 H260891 4.065 11.494 3.196 1.6775 0.4511 1.0054 33128TIP3 OH260892 4.107 0.594 7.731 -0.0820 0.3104 0.2113 33128TIP3 H160893 4.047 0.522 7.708 -0.6516 0.7079 0.4230 33128TIP3 H260894 4.169 0.597 7.658 -0.4801 0.0609 -0.1473 33129TIP3 OH260895 11.173 9.374 8.270 -0.3907 -0.2325 -0.4950 33129TIP3 H160896 11.234 9.441 8.240 0.6689 -0.9729 -0.0345 33129TIP3 H260897 11.212 9.340 8.350 -0.9680 -1.3295 -0.6623 33130TIP3 OH260898 4.988 6.534 9.894 -0.0961 -0.7123 0.9043 33130TIP3 H160899 4.910 6.516 9.946 -0.2519 -1.3384 0.4677 33130TIP3 H260900 4.955 6.561 9.808 0.0994 -3.4803 -0.1529 33131TIP3 OH260901 2.261 3.001 2.717 -0.1434 0.4345 0.4977 33131TIP3 H160902 2.205 2.973 2.790 -0.1498 0.7618 0.6198 33131TIP3 H260903 2.248 2.934 2.650 0.8148 -0.5564 1.2679 33132TIP3 OH260904 7.566 7.485 9.923 -0.5330 -0.8129 -0.4670 33132TIP3 H160905 7.615 7.417 9.876 -0.9792 -1.7450 0.3879 33132TIP3 H260906 7.515 7.528 9.855 2.0792 0.7916 -1.5617 33133TIP3 OH260907 0.717 11.827 1.353 -0.3105 0.4697 -0.0558 33133TIP3 H160908 0.753 11.775 1.281 1.2362 0.9884 0.3033 33133TIP3 H260909 0.761 11.912 1.346 0.2591 0.3704 1.7722 33134TIP3 OH260910 4.136 4.049 9.986 0.0547 0.1849 -0.2853 33134TIP3 H160911 4.106 3.974 9.935 -0.2324 0.5976 -0.7363 33134TIP3 H260912 4.060 4.074 10.039 0.1234 0.2100 -0.1973 33135TIP3 OH260913 10.089 0.886 9.657 0.1144 -0.4367 -0.1587 33135TIP3 H160914 10.167 0.889 9.712 -0.9202 1.5768 1.3198 33135TIP3 H260915 10.016 0.874 9.719 -0.8103 -2.1959 -1.4844 33136TIP3 OH260916 9.809 9.880 9.156 0.0646 0.1584 0.3312 33136TIP3 H160917 9.803 9.854 9.065 0.7711 1.4762 -0.1201 33136TIP3 H260918 9.836 9.801 9.203 -0.4713 -0.5676 -0.5541 33137TIP3 OH260919 0.612 0.435 0.972 0.5378 0.2278 -0.8850 33137TIP3 H160920 0.518 0.420 0.964 0.3620 1.2448 -0.8711 33137TIP3 H260921 0.622 0.529 0.963 1.8015 -0.0489 -3.4159 33138TIP3 OH260922 7.005 11.516 2.503 0.0784 -0.0384 0.0419 33138TIP3 H160923 6.949 11.593 2.516 -2.0807 -1.4962 -0.1478 33138TIP3 H260924 7.018 11.480 2.590 -1.6928 -1.2850 -0.1804 33139TIP3 OH260925 6.448 6.116 9.009 0.1619 0.2814 -0.8585 33139TIP3 H160926 6.414 6.033 9.041 -1.6896 0.8706 -1.2025 33139TIP3 H260927 6.440 6.176 9.083 -0.7741 0.7403 -1.3097 33140TIP3 OH260928 1.340 3.119 1.557 -0.5096 -0.3073 0.2203 33140TIP3 H160929 1.344 3.188 1.624 -0.0553 0.2549 -0.3714 33140TIP3 H260930 1.400 3.149 1.489 -2.9050 0.4509 -1.6940 33141TIP3 OH260931 9.325 2.406 2.375 -0.1171 0.7770 -0.1976 33141TIP3 H160932 9.336 2.495 2.343 -1.0777 -0.3348 -4.2394 33141TIP3 H260933 9.232 2.397 2.394 -0.0571 0.5699 0.0201 33142TIP3 OH260934 6.842 3.491 8.970 -0.0506 -0.4655 -0.2500 33142TIP3 H160935 6.749 3.505 8.951 -0.2315 -0.9874 0.2167 33142TIP3 H260936 6.859 3.402 8.942 0.7535 0.1722 -1.9268 33143TIP3 OH260937 1.663 8.449 9.591 0.0521 -0.0570 0.2800 33143TIP3 H160938 1.698 8.494 9.515 1.3016 -1.5031 -0.0582 33143TIP3 H260939 1.708 8.489 9.666 -1.6884 1.8439 0.3782 33144TIP3 OH260940 3.439 8.667 3.558 0.6256 0.7278 -0.0029 33144TIP3 H160941 3.457 8.649 3.651 0.9923 -0.7464 -0.3375 33144TIP3 H260942 3.525 8.662 3.516 0.4750 1.5095 -0.4151 33145TIP3 OH260943 2.536 10.080 1.543 -0.7278 0.1668 -0.3187 33145TIP3 H160944 2.629 10.095 1.560 -0.6517 -1.3743 0.8710 33145TIP3 H260945 2.493 10.161 1.568 0.2063 0.5661 0.0293 33146TIP3 OH260946 2.396 7.810 3.893 0.0128 -0.2520 0.0468 33146TIP3 H160947 2.375 7.717 3.906 0.7565 -0.4096 0.1579 33146TIP3 H260948 2.489 7.816 3.914 -0.3292 0.7659 1.3459 33147TIP3 OH260949 1.449 11.820 1.525 0.1096 0.1329 -0.4882 33147TIP3 H160950 1.485 11.754 1.466 1.6038 0.8171 -0.3890 33147TIP3 H260951 1.411 11.886 1.467 0.6012 0.2697 -0.6582 33148TIP3 OH260952 1.630 8.527 9.081 -0.2712 -0.6431 -0.0190 33148TIP3 H160953 1.585 8.519 8.997 0.0522 0.4777 -0.3167 33148TIP3 H260954 1.576 8.588 9.132 0.8110 0.6325 -0.3425 33149TIP3 OH260955 1.244 4.727 2.636 -0.3644 0.1045 -0.2575 33149TIP3 H160956 1.331 4.767 2.645 1.2812 -2.8372 -1.8483 33149TIP3 H260957 1.245 4.652 2.695 -0.4331 -1.9859 -2.7317 33150TIP3 OH260958 11.750 7.932 10.077 0.2355 -0.3300 0.0626 33150TIP3 H160959 11.822 7.884 10.038 0.7252 0.0826 0.4367 33150TIP3 H260960 11.720 7.991 10.008 0.0200 -0.7565 -0.2067 33151TIP3 OH260961 0.514 1.574 2.767 0.2186 -0.2905 0.3493 33151TIP3 H160962 0.609 1.574 2.758 0.1591 -2.1125 -0.6031 33151TIP3 H260963 0.485 1.649 2.715 0.9852 -1.1989 -1.4586 33152TIP3 OH260964 7.378 9.474 0.962 1.0800 -0.1394 0.0850 33152TIP3 H160965 7.313 9.403 0.970 1.4416 -0.5485 -0.5014 33152TIP3 H260966 7.449 9.447 1.020 1.0353 -0.0442 0.1838 33153TIP3 OH260967 7.092 4.820 7.861 0.5763 0.4128 -0.7805 33153TIP3 H160968 7.089 4.915 7.877 1.1579 0.3641 -0.3711 33153TIP3 H260969 7.180 4.805 7.825 0.6572 -0.0428 -0.3872 33154TIP3 OH260970 0.087 1.188 8.987 0.2024 0.4057 -0.3541 33154TIP3 H160971 0.011 1.232 8.947 0.3547 1.5003 0.5106 33154TIP3 H260972 0.130 1.257 9.038 2.0285 -0.0924 -1.1583 33155TIP3 OH260973 5.500 6.009 2.260 -0.1950 0.3949 0.3144 33155TIP3 H160974 5.438 5.969 2.322 -1.8573 -2.7734 -2.9983 33155TIP3 H260975 5.455 6.088 2.229 -2.2698 -1.2401 -1.1635 33156TIP3 OH260976 4.725 0.557 1.412 0.3929 -0.4646 0.3752 33156TIP3 H160977 4.676 0.622 1.462 1.8851 0.7599 0.3134 33156TIP3 H260978 4.806 0.546 1.461 0.3129 -2.0650 0.1971 33157TIP3 OH260979 7.694 9.995 0.319 0.1080 -0.2538 -0.2436 33157TIP3 H160980 7.637 10.010 0.394 0.9403 -0.6837 0.4885 33157TIP3 H260981 7.652 10.043 0.248 -0.2383 0.8953 0.6967 33158TIP3 OH260982 0.887 5.788 1.190 0.1822 0.1042 -0.0920 33158TIP3 H160983 0.812 5.813 1.135 -0.9822 -1.3027 0.7567 33158TIP3 H260984 0.964 5.816 1.141 -0.8850 3.0648 -0.2804 33159TIP3 OH260985 5.254 5.014 9.764 -0.2274 0.1444 0.4801 33159TIP3 H160986 5.240 4.957 9.840 1.6974 0.4919 1.1515 33159TIP3 H260987 5.320 4.969 9.712 -0.1143 0.8359 0.0174 33160TIP3 OH260988 3.964 5.926 2.295 0.1781 0.4980 0.1540 33160TIP3 H160989 3.984 5.847 2.244 0.0088 0.3824 0.2641 33160TIP3 H260990 4.033 5.929 2.362 0.2104 0.4669 0.1225 33161TIP3 OH260991 3.752 6.339 10.832 0.1726 -0.5528 0.2923 33161TIP3 H160992 3.675 6.329 10.776 0.5956 -1.1832 -0.1843 33161TIP3 H260993 3.770 6.433 10.832 0.1528 -0.5463 -0.6045 33162TIP3 OH260994 3.536 3.691 0.578 -1.2240 0.7203 0.0488 33162TIP3 H160995 3.478 3.688 0.502 1.9597 2.0548 -2.6773 33162TIP3 H260996 3.519 3.608 0.624 -2.5547 -0.6723 -2.7170 33163TIP3 OH260997 5.777 5.055 9.705 -0.3641 0.3318 -0.2942 33163TIP3 H160998 5.756 5.139 9.663 0.9968 0.6775 -0.3315 33163TIP3 H260999 5.847 5.018 9.651 -0.2850 -0.3685 0.2750 33164TIP3 OH261000 10.535 0.916 8.219 0.4592 -0.3017 -0.1734 33164TIP3 H161001 10.519 0.863 8.297 0.8589 0.3544 0.3670 33164TIP3 H261002 10.468 0.889 8.157 0.8728 -1.6899 -0.0380 33165TIP3 OH261003 9.133 5.428 1.049 -0.3944 -0.2090 -0.2992 33165TIP3 H161004 9.212 5.386 1.014 -1.2409 -2.3869 0.2004 33165TIP3 H261005 9.086 5.459 0.971 -0.5830 -1.8596 -0.8869 33166TIP3 OH261006 7.722 5.844 10.955 0.0509 -0.1348 -0.1127 33166TIP3 H161007 7.716 5.806 11.042 0.1647 -3.0713 -1.2647 33166TIP3 H261008 7.793 5.907 10.961 2.4605 -2.7501 1.2054 33167TIP3 OH261009 1.009 8.357 8.745 -0.2872 0.4481 0.2819 33167TIP3 H161010 0.987 8.445 8.714 1.7395 0.2539 -1.9521 33167TIP3 H261011 1.093 8.338 8.706 -0.6138 -2.4975 0.7895 33168TIP3 OH261012 4.790 9.064 4.052 0.1052 0.3324 0.1924 33168TIP3 H161013 4.766 9.014 4.131 0.7469 -0.9393 -0.3797 33168TIP3 H261014 4.885 9.051 4.044 0.1488 0.9825 -0.4303 33169TIP3 OH261015 2.815 8.636 3.094 -0.3834 -0.3506 -0.6988 33169TIP3 H161016 2.876 8.692 3.143 2.7546 -3.2932 -0.9022 33169TIP3 H261017 2.807 8.557 3.147 -2.8120 -0.7364 -1.5286 33170TIP3 OH261018 8.105 10.764 8.087 0.1983 0.1514 0.0611 33170TIP3 H161019 8.033 10.706 8.059 0.4489 0.2635 -0.8527 33170TIP3 H261020 8.091 10.775 8.181 -0.0557 -1.1191 0.2016 33171TIP3 OH261021 9.523 3.072 9.878 0.5233 -1.1240 -0.0220 33171TIP3 H161022 9.472 3.068 9.798 -0.4662 -0.9960 0.5922 33171TIP3 H261023 9.499 2.993 9.926 0.1145 -0.5642 0.7258 33172TIP3 OH261024 2.694 6.057 2.084 0.3233 0.5527 -0.4576 33172TIP3 H161025 2.741 6.126 2.131 -1.2331 1.2686 0.1094 33172TIP3 H261026 2.643 6.012 2.151 0.2560 -0.2625 -1.0393 33173TIP3 OH261027 9.548 5.711 9.324 0.8243 0.3273 -0.1649 33173TIP3 H161028 9.592 5.697 9.240 -0.6382 -0.5353 -0.8262 33173TIP3 H261029 9.485 5.638 9.331 0.7674 0.5044 1.5786 33174TIP3 OH261030 4.507 4.372 1.712 -0.0162 -0.2068 0.3022 33174TIP3 H161031 4.496 4.301 1.650 0.6297 1.2797 -1.6131 33174TIP3 H261032 4.426 4.422 1.708 1.2312 1.8899 -2.1370 33175TIP3 OH261033 0.068 5.486 2.485 0.0210 -0.2112 0.0027 33175TIP3 H161034 12.160 5.483 2.427 -0.6912 -1.3913 0.9498 33175TIP3 H261035 0.036 5.452 2.568 1.5066 -0.3903 0.5269 33176TIP3 OH261036 0.750 6.089 0.813 0.3421 0.1616 0.2645 33176TIP3 H161037 0.709 6.130 0.888 -0.1038 1.3327 -0.5890 33176TIP3 H261038 0.739 6.152 0.742 0.4477 -1.0526 -0.8707 33177TIP3 OH261039 1.968 6.226 2.516 0.3172 -0.0069 -0.3206 33177TIP3 H161040 2.027 6.294 2.484 -0.1209 1.1566 1.2522 33177TIP3 H261041 2.020 6.176 2.579 0.6130 -1.1323 -1.4084 33178TIP3 OH261042 1.690 4.247 8.962 0.1998 -0.0833 -0.4167 33178TIP3 H161043 1.737 4.245 8.879 0.4360 0.4273 -0.2971 33178TIP3 H261044 1.601 4.274 8.939 -0.3628 -2.0815 -0.7836 33179TIP3 OH261045 8.843 1.237 0.654 -0.6261 0.2071 0.0454 33179TIP3 H161046 8.919 1.179 0.663 -1.3598 -0.9914 -1.0652 33179TIP3 H261047 8.770 1.186 0.688 -1.1059 0.9560 0.1621 33180TIP3 OH261048 2.495 8.327 1.408 -1.1503 0.1199 -0.3717 33180TIP3 H161049 2.510 8.421 1.401 0.4970 -0.1094 -0.2039 33180TIP3 H261050 2.419 8.311 1.351 -0.7937 1.3857 -1.2591 33181TIP3 OH261051 1.708 9.208 0.174 0.2303 -0.0814 -0.4273 33181TIP3 H161052 1.650 9.234 0.102 0.9925 0.4415 -0.8616 33181TIP3 H261053 1.715 9.113 0.165 0.9550 0.0546 -1.5648 33182TIP3 OH261054 0.896 11.822 8.811 -0.6760 -0.2477 0.3887 33182TIP3 H161055 0.938 11.850 8.730 -1.0536 0.2826 0.3701 33182TIP3 H261056 0.814 11.781 8.782 -1.0236 0.3450 0.5245 33183TIP3 OH261057 1.725 1.177 1.668 0.1249 -0.5529 0.5652 33183TIP3 H161058 1.715 1.270 1.647 -0.8104 -1.0984 -1.7774 33183TIP3 H261059 1.700 1.170 1.760 1.5058 1.6855 1.1771 33184TIP3 OH261060 10.311 4.833 9.891 -0.2299 0.4074 0.1862 33184TIP3 H161061 10.316 4.739 9.909 -2.0063 0.1686 -0.3613 33184TIP3 H261062 10.217 4.852 9.891 0.0850 2.1026 -0.1719 33185TIP3 OH261063 6.544 10.727 9.183 -0.0512 -0.3015 0.0047 33185TIP3 H161064 6.510 10.771 9.261 -0.1526 -1.4446 0.6260 33185TIP3 H261065 6.467 10.713 9.128 -0.2301 -0.8432 0.3856 33186TIP3 OH261066 9.250 10.343 6.852 -0.1571 0.6979 0.1574 33186TIP3 H161067 9.160 10.342 6.886 0.2994 -0.0100 1.4043 33186TIP3 H261068 9.281 10.432 6.868 -0.8604 1.1718 -0.9588 33187TIP3 OH261069 9.505 6.407 9.202 0.1918 0.2930 -0.5639 33187TIP3 H161070 9.473 6.353 9.130 2.8019 1.3839 -2.7272 33187TIP3 H261071 9.586 6.366 9.230 0.3620 1.1257 0.2323 33188TIP3 OH261072 2.018 7.656 10.369 0.1373 -0.5397 0.1762 33188TIP3 H161073 2.007 7.561 10.364 -0.1957 -0.4798 -0.3558 33188TIP3 H261074 2.112 7.670 10.365 0.3910 -0.9648 2.7333 33189TIP3 OH261075 4.447 2.227 10.451 -0.2282 0.4595 0.2609 33189TIP3 H161076 4.423 2.289 10.382 1.7439 1.0554 0.0611 33189TIP3 H261077 4.372 2.228 10.510 -1.1486 1.3979 -0.8567 33190TIP3 OH261078 3.056 6.791 7.619 0.6143 0.1267 0.0298 33190TIP3 H161079 3.062 6.852 7.692 2.2305 -0.7876 0.7070 33190TIP3 H261080 3.100 6.836 7.547 0.5195 0.3458 0.1090 33191TIP3 OH261081 8.818 3.772 3.873 0.1884 -0.1624 0.2427 33191TIP3 H161082 8.762 3.733 3.941 -0.9916 -0.5921 -0.9436 33191TIP3 H261083 8.826 3.864 3.898 -1.1474 -0.0731 0.3689 33192TIP3 OH261084 5.954 4.291 2.566 -0.3300 -0.1966 -0.1809 33192TIP3 H161085 5.895 4.239 2.620 2.3375 -1.4766 1.7231 33192TIP3 H261086 5.976 4.367 2.621 -0.1129 0.1839 -0.7819 33193TIP3 OH261087 6.247 5.072 8.985 -0.6406 0.0498 0.1935 33193TIP3 H161088 6.290 4.987 8.976 -0.6695 0.2048 -1.8198 33193TIP3 H261089 6.183 5.074 8.913 -2.3565 0.8016 1.6602 33194TIP3 OH261090 9.216 7.895 0.248 -0.0299 0.4228 -0.3308 33194TIP3 H161091 9.121 7.899 0.258 -0.3354 -2.4271 -1.0081 33194TIP3 H261092 9.250 7.915 0.335 -1.1804 2.0151 -0.1964 33195TIP3 OH261093 6.884 6.374 8.510 0.5976 -0.0512 0.5007 33195TIP3 H161094 6.927 6.293 8.483 0.7322 -0.1075 0.8715 33195TIP3 H261095 6.792 6.361 8.487 0.4505 -0.6844 1.3760 33196TIP3 OH261096 3.563 6.626 10.805 -0.1243 0.0102 -0.3548 33196TIP3 H161097 3.471 6.649 10.793 -0.7126 -2.2845 -0.6051 33196TIP3 H261098 3.605 6.654 10.724 -1.2781 -1.9371 -1.7123 33197TIP3 OH261099 1.059 6.380 2.060 0.0094 -0.5675 -0.0189 33197TIP3 H161100 1.128 6.385 2.127 1.4885 0.3175 -1.5457 33197TIP3 H261101 1.008 6.460 2.072 -1.2641 -1.5517 1.5691 33198TIP3 OH261102 2.770 9.728 8.502 0.0586 -0.1901 -0.0996 33198TIP3 H161103 2.800 9.665 8.567 1.3583 1.2448 0.7642 33198TIP3 H261104 2.710 9.786 8.549 1.3225 1.1063 -0.0047 33199TIP3 OH261105 11.594 4.761 1.048 -0.9024 -0.3396 -0.4009 33199TIP3 H161106 11.609 4.721 0.962 1.3095 -1.6965 0.5320 33199TIP3 H261107 11.503 4.791 1.045 -0.4318 1.2412 -3.8000 33200TIP3 OH261108 10.700 4.501 1.754 -0.0201 -0.7011 -0.1536 33200TIP3 H161109 10.682 4.565 1.685 -3.3282 -0.5874 0.6635 33200TIP3 H261110 10.725 4.422 1.707 0.5967 0.1532 -1.3240 33201TIP3 OH261111 1.038 10.111 3.145 -0.1284 0.4839 0.1015 33201TIP3 H161112 1.043 10.037 3.206 0.7144 0.9566 0.6142 33201TIP3 H261113 1.102 10.090 3.077 0.0761 0.7260 0.2214 33202TIP3 OH261114 6.356 5.215 1.581 0.3444 0.5242 0.2791 33202TIP3 H161115 6.305 5.243 1.504 -0.4734 2.9780 1.5893 33202TIP3 H261116 6.289 5.188 1.645 1.0033 -1.2513 0.2702 33203TIP3 OH261117 11.838 4.765 9.987 0.3056 0.0061 -0.9515 33203TIP3 H161118 11.902 4.763 10.059 -0.3814 0.2608 -0.3146 33203TIP3 H261119 11.817 4.673 9.971 -0.6797 -0.0188 0.2528 33204TIP3 OH261120 4.970 2.000 8.822 -0.1586 -0.0270 0.4366 33204TIP3 H161121 5.040 2.015 8.757 0.3490 -0.1386 0.9525 33204TIP3 H261122 4.967 1.905 8.832 -0.5105 -0.0315 0.2825 33205TIP3 OH261123 8.985 1.197 9.927 -0.1482 -0.7069 0.3502 33205TIP3 H161124 8.955 1.134 9.992 -0.5098 0.7185 1.6038 33205TIP3 H261125 8.907 1.219 9.876 -0.6036 0.5841 1.5437 33206TIP3 OH261126 7.605 1.510 0.987 0.0825 -0.2424 0.4755 33206TIP3 H161127 7.608 1.549 1.075 3.6400 -1.5552 1.1158 33206TIP3 H261128 7.658 1.570 0.934 1.9367 -1.7863 0.4571 33207TIP3 OH261129 9.223 0.760 8.959 -0.2001 0.5621 0.4490 33207TIP3 H161130 9.255 0.701 9.028 -0.0250 -0.6938 -0.6552 33207TIP3 H261131 9.153 0.710 8.916 1.0826 0.4413 -1.6000 33208TIP3 OH261132 4.628 5.712 1.917 -0.6803 0.0044 0.0929 33208TIP3 H161133 4.605 5.782 1.856 -1.6243 -0.8968 -0.6375 33208TIP3 H261134 4.565 5.642 1.897 -0.3975 -0.6737 1.4663 33209TIP3 OH261135 9.489 9.865 2.119 0.5339 0.3409 -0.3542 33209TIP3 H161136 9.566 9.876 2.064 -0.3148 1.6046 -1.3754 33209TIP3 H261137 9.485 9.946 2.170 0.1587 0.0768 0.0365 33210TIP3 OH261138 4.227 6.536 1.984 0.3765 0.8138 -0.1616 33210TIP3 H161139 4.160 6.604 1.993 0.2097 1.0793 -2.6104 33210TIP3 H261140 4.303 6.571 2.031 -0.2317 1.9191 0.0366 33211TIP3 OH261141 2.912 11.518 1.909 -0.1807 -0.1998 0.1260 33211TIP3 H161142 2.892 11.513 2.002 -0.3595 0.8094 0.1535 33211TIP3 H261143 2.827 11.518 1.865 -0.1228 -0.0051 0.0082 33212TIP3 OH261144 11.537 10.973 3.531 0.0892 0.6830 -0.2098 33212TIP3 H161145 11.467 10.923 3.488 -0.7111 -0.0161 1.7843 33212TIP3 H261146 11.605 10.908 3.547 0.0775 0.7675 0.1947 33213TIP3 OH261147 6.807 5.189 2.491 0.2531 -0.3682 0.7224 33213TIP3 H161148 6.892 5.217 2.524 0.5099 -0.7077 0.3552 33213TIP3 H261149 6.795 5.101 2.526 0.5827 -0.7808 -0.1819 33214TIP3 OH261150 11.258 6.341 10.826 0.3263 -0.7290 0.6432 33214TIP3 H161151 11.312 6.341 10.905 0.5785 -0.8445 0.4754 33214TIP3 H261152 11.181 6.393 10.848 1.0051 0.3489 0.5489 33215TIP3 OH261153 11.126 8.166 10.088 -0.2184 0.5400 0.1537 33215TIP3 H161154 11.065 8.225 10.044 -0.8389 -1.5529 -2.0189 33215TIP3 H261155 11.069 8.109 10.141 -0.2148 -0.9899 -1.3697 33216TIP3 OH261156 3.423 9.473 9.960 -0.0416 0.3139 0.0074 33216TIP3 H161157 3.352 9.415 9.987 -0.9353 1.5637 0.4876 33216TIP3 H261158 3.417 9.476 9.864 0.3645 -0.7694 -0.0672 33217TIP3 OH261159 8.142 9.212 9.921 0.1750 -0.1391 -0.4505 33217TIP3 H161160 8.071 9.177 9.866 -1.2311 0.1283 1.1125 33217TIP3 H261161 8.167 9.139 9.977 1.7641 -0.4758 -1.5388 33218TIP3 OH261162 4.782 8.139 2.234 0.3209 -0.5229 0.2442 33218TIP3 H161163 4.700 8.117 2.190 0.0233 1.0590 -0.0383 33218TIP3 H261164 4.832 8.189 2.169 0.8729 -0.1853 0.9142 33219TIP3 OH261165 9.345 9.587 10.404 0.1982 -0.5021 0.3500 33219TIP3 H161166 9.289 9.612 10.477 -1.5260 0.4971 -1.2404 33219TIP3 H261167 9.313 9.500 10.378 0.2366 -0.4782 0.2253 33220TIP3 OH261168 3.360 7.995 0.231 -0.7790 -0.5355 -0.6508 33220TIP3 H161169 3.358 8.063 0.298 -0.5213 -0.9679 -0.1999 33220TIP3 H261170 3.422 7.930 0.264 -0.9475 -0.9441 -1.1211 33221TIP3 OH261171 4.607 10.564 10.289 0.1231 0.2828 -0.2462 33221TIP3 H161172 4.629 10.577 10.197 -0.0929 -0.9152 -0.4773 33221TIP3 H261173 4.645 10.480 10.312 -0.4877 0.2073 0.5492 33222TIP3 OH261174 10.558 3.255 1.339 0.0578 -0.0280 -0.4669 33222TIP3 H161175 10.564 3.175 1.391 -0.5875 -1.1519 -2.0467 33222TIP3 H261176 10.599 3.323 1.394 -2.7864 -0.5403 2.6116 33223TIP3 OH261177 5.626 4.728 0.811 -0.3986 0.1713 0.3861 33223TIP3 H161178 5.543 4.767 0.787 -1.2426 -1.8060 -0.1296 33223TIP3 H261179 5.643 4.760 0.900 -1.6514 0.6818 0.4581 33224TIP3 OH261180 3.376 6.770 9.268 -0.2734 0.2427 -0.1137 33224TIP3 H161181 3.404 6.770 9.177 -0.5222 2.4234 -0.2506 33224TIP3 H261182 3.289 6.729 9.266 -0.4912 0.7114 -0.9573 33225TIP3 OH261183 4.772 3.345 9.709 0.0811 0.3800 0.1931 33225TIP3 H161184 4.780 3.360 9.614 1.0245 2.1071 0.4923 33225TIP3 H261185 4.689 3.299 9.719 -0.0742 0.2207 -1.4693 33226TIP3 OH261186 8.156 11.578 8.768 -0.2355 -0.2197 0.0295 33226TIP3 H161187 8.235 11.534 8.800 1.4532 1.3009 -1.7693 33226TIP3 H261188 8.119 11.518 8.703 0.2895 -0.3284 -0.1732 33227TIP3 OH261189 4.976 8.215 9.548 -0.6321 -0.7318 0.1759 33227TIP3 H161190 4.966 8.253 9.635 0.8968 -0.9655 0.4689 33227TIP3 H261191 4.923 8.135 9.551 -0.8760 -0.5566 0.7650 33228TIP3 OH261192 0.380 10.523 10.671 0.1499 0.5668 0.0331 33228TIP3 H161193 0.406 10.607 10.709 -1.6353 0.9591 0.4712 33228TIP3 H261194 0.289 10.511 10.699 0.1892 -1.2605 -0.4751 33229TIP3 OH261195 6.248 7.992 9.825 -0.2157 -0.1892 -0.7561 33229TIP3 H161196 6.251 8.024 9.735 -1.4062 1.3392 -0.2960 33229TIP3 H261197 6.240 8.072 9.878 0.4032 -1.0606 0.7079 33230TIP3 OH261198 4.597 0.473 3.439 0.4901 -0.4512 0.5462 33230TIP3 H161199 4.633 0.538 3.499 -1.3075 1.8866 -0.7155 33230TIP3 H261200 4.632 0.498 3.353 -1.5142 -0.0358 -0.2114 33231TIP3 OH261201 10.228 10.949 1.714 -0.5186 0.0638 -0.5481 33231TIP3 H161202 10.233 11.040 1.686 -0.6130 0.5201 0.8352 33231TIP3 H261203 10.295 10.941 1.782 -0.7000 -0.8253 -0.4559 33232TIP3 OH261204 4.978 10.585 9.500 -0.3138 -0.3603 0.3481 33232TIP3 H161205 4.979 10.490 9.511 -2.6897 -0.7911 -2.0009 33232TIP3 H261206 4.888 10.605 9.473 0.0678 2.6031 0.9204 33233TIP3 OH261207 7.569 4.377 0.124 -0.2650 0.0288 0.2803 33233TIP3 H161208 7.635 4.310 0.144 -1.4466 -1.3717 -0.2984 33233TIP3 H261209 7.576 4.440 0.196 1.6535 -0.0968 0.2433 33234TIP3 OH261210 4.138 6.327 10.510 0.0237 0.1278 -0.4798 33234TIP3 H161211 4.154 6.247 10.461 1.4165 -1.0898 1.8245 33234TIP3 H261212 4.043 6.327 10.526 -0.2926 0.0220 -2.1510 33235TIP3 OH261213 9.240 2.798 8.061 -0.0616 0.3424 -0.4641 33235TIP3 H161214 9.314 2.750 8.099 -1.1567 -0.8849 0.1976 33235TIP3 H261215 9.280 2.859 7.999 1.7574 1.7208 1.8766 33236TIP3 OH261216 7.298 6.955 1.003 0.0791 0.4145 0.7555 33236TIP3 H161217 7.224 6.900 0.976 0.3497 -0.3334 1.4665 33236TIP3 H261218 7.266 7.000 1.082 0.5204 -0.2624 1.3338 33237TIP3 OH261219 5.577 9.579 2.426 0.0812 -0.5117 -0.4337 33237TIP3 H161220 5.609 9.668 2.412 -3.3612 1.3261 1.8515 33237TIP3 H261221 5.557 9.548 2.337 1.4380 0.9096 -1.3062 33238TIP3 OH261222 8.930 5.127 1.394 -0.3126 0.3703 0.3943 33238TIP3 H161223 8.840 5.134 1.426 0.4625 0.9319 2.6028 33238TIP3 H261224 8.933 5.187 1.319 -0.7496 3.8762 2.9359 33239TIP3 OH261225 4.140 1.593 1.360 0.2564 -0.2217 0.2059 33239TIP3 H161226 4.084 1.522 1.390 1.0386 -1.4588 -1.1688 33239TIP3 H261227 4.209 1.550 1.309 1.1858 1.4549 -0.0307 33240TIP3 OH261228 2.997 10.223 8.160 -0.5459 0.1603 -0.5012 33240TIP3 H161229 2.966 10.185 8.078 1.2080 1.4171 -1.8507 33240TIP3 H261230 2.971 10.315 8.155 -0.8365 0.1580 0.6141 33241TIP3 OH261231 7.617 10.132 0.929 0.2067 -0.0798 -0.9289 33241TIP3 H161232 7.526 10.137 0.902 -0.7222 0.3302 1.9249 33241TIP3 H261233 7.624 10.050 0.978 1.2775 0.0497 -0.8220 33242TIP3 OH261234 4.818 11.906 7.926 0.1591 0.1843 0.8580 33242TIP3 H161235 4.749 11.960 7.888 -0.0401 -1.1170 -0.7209 33242TIP3 H261236 4.899 11.942 7.890 -0.0621 -1.4331 -1.4791 33243TIP3 OH261237 10.694 4.910 8.875 0.5213 0.2527 -0.2435 33243TIP3 H161238 10.775 4.862 8.890 0.4223 -0.0074 -0.5151 33243TIP3 H261239 10.717 5.002 8.888 0.7894 0.1577 -0.0318 33244TIP3 OH261240 2.853 2.364 10.592 0.3479 0.9071 0.1578 33244TIP3 H161241 2.806 2.442 10.563 -2.2829 -0.2022 1.2140 33244TIP3 H261242 2.823 2.348 10.681 1.6497 -0.7128 0.3634 33245TIP3 OH261243 3.849 3.345 10.608 0.6216 -0.3644 0.2225 33245TIP3 H161244 3.830 3.393 10.527 0.8096 0.9751 0.9280 33245TIP3 H261245 3.941 3.367 10.626 0.1327 0.6817 1.6209 33246TIP3 OH261246 8.341 4.224 9.159 0.1802 0.7249 -0.3420 33246TIP3 H161247 8.425 4.264 9.135 0.8302 0.1865 0.9505 33246TIP3 H261248 8.352 4.198 9.250 -1.7015 1.4445 0.1380 33247TIP3 OH261249 9.093 0.979 9.002 -0.1325 -0.4134 0.3070 33247TIP3 H161250 9.141 0.902 8.972 -0.2168 -0.8708 1.3263 33247TIP3 H261251 9.137 1.006 9.082 0.0392 0.7531 -0.1522 33248TIP3 OH261252 8.038 4.218 2.547 -0.5390 0.0209 0.0059 33248TIP3 H161253 8.016 4.130 2.519 0.1349 0.0991 -0.8178 33248TIP3 H261254 7.982 4.234 2.624 -1.7566 -0.5476 -0.7351 33249TIP3 OH261255 2.436 4.278 1.225 -0.1873 0.0282 0.1682 33249TIP3 H161256 2.396 4.224 1.157 -2.5380 0.9872 0.6673 33249TIP3 H261257 2.506 4.326 1.180 0.3174 -1.5766 -0.8311 33250TIP3 OH261258 7.019 7.142 10.265 0.2109 0.2122 -0.2055 33250TIP3 H161259 6.974 7.079 10.320 0.2459 0.1522 -0.2452 33250TIP3 H261260 7.042 7.093 10.186 0.2022 0.2849 -0.2532 33251TIP3 OH261261 7.637 11.721 1.615 0.1280 0.1549 -0.2665 33251TIP3 H161262 7.655 11.647 1.558 0.4925 -0.8158 1.0543 33251TIP3 H261263 7.724 11.750 1.645 -0.0746 0.4331 0.0592 33252TIP3 OH261264 10.410 10.815 1.494 0.2850 0.2134 -0.1011 33252TIP3 H161265 10.381 10.753 1.561 0.3502 0.3653 0.0667 33252TIP3 H261266 10.361 10.895 1.512 0.9048 0.5168 0.2722 33253TIP3 OH261267 4.737 10.075 8.757 0.3798 -0.2920 0.5066 33253TIP3 H161268 4.684 10.144 8.717 1.1618 0.5837 0.9354 33253TIP3 H261269 4.787 10.120 8.826 2.3628 -0.8652 -0.4679 33254TIP3 OH261270 7.519 5.015 1.373 -0.4000 0.5949 -0.2695 33254TIP3 H161271 7.446 4.987 1.428 -1.2428 1.7563 -0.7514 33254TIP3 H261272 7.564 4.933 1.349 -2.1114 -0.2523 -0.7564 33255TIP3 OH261273 12.137 10.591 8.754 0.1412 -0.0087 0.4977 33255TIP3 H161274 12.117 10.504 8.789 1.0346 -0.0255 1.0200 33255TIP3 H261275 12.070 10.607 8.688 0.9289 -1.8082 -0.8250 33256TIP3 OH261276 2.406 7.522 1.905 0.0036 -0.0953 0.6843 33256TIP3 H161277 2.351 7.505 1.828 -0.3745 -2.5585 1.4035 33256TIP3 H261278 2.344 7.548 1.973 0.3514 2.2169 0.2009 33257TIP3 OH261279 7.976 2.091 0.013 -0.0031 -0.2057 0.8252 33257TIP3 H161280 8.065 2.096 0.050 -0.8388 4.1448 2.8236 33257TIP3 H261281 7.986 2.120 10.990 0.4443 3.1396 1.8202 33258TIP3 OH261282 8.919 5.746 3.155 -0.4651 -0.0435 0.2963 33258TIP3 H161283 8.904 5.680 3.086 1.8718 -0.0388 -0.3064 33258TIP3 H261284 8.849 5.730 3.219 -2.0524 -0.7936 -1.5079 33259TIP3 OH261285 10.428 8.990 0.857 -0.8256 0.0558 -0.2045 33259TIP3 H161286 10.415 9.000 0.763 2.8831 -0.3844 -0.8841 33259TIP3 H261287 10.438 8.896 0.870 4.1858 0.2807 -0.4860 33260TIP3 OH261288 9.463 9.248 2.183 -0.0397 -0.1126 -0.3769 33260TIP3 H161289 9.461 9.325 2.126 1.1678 1.4296 1.5456 33260TIP3 H261290 9.372 9.234 2.208 -0.0623 2.5023 1.4413 33261TIP3 OH261291 1.647 5.233 2.603 0.0302 -0.5228 0.4104 33261TIP3 H161292 1.650 5.164 2.537 -0.2898 1.1354 -1.4214 33261TIP3 H261293 1.574 5.288 2.577 0.3190 0.5521 1.7821 33262TIP3 OH261294 10.539 6.565 8.172 -0.2212 -0.6361 0.8154 33262TIP3 H161295 10.577 6.651 8.153 -0.6202 -0.6681 -0.2112 33262TIP3 H261296 10.528 6.564 8.267 -0.9741 0.7810 0.7789 33263TIP3 OH261297 0.077 4.740 0.814 -0.1062 -0.1359 -0.0744 33263TIP3 H161298 0.101 4.801 0.745 1.0093 0.1041 0.4949 33263TIP3 H261299 0.045 4.795 0.885 1.7602 -0.0866 0.7893 33264TIP3 OH261300 1.978 0.012 9.113 -0.0866 0.0627 1.3375 33264TIP3 H161301 2.042 0.037 9.045 -0.5660 1.4177 1.3513 33264TIP3 H261302 1.898 0.058 9.088 -1.0839 -1.6253 1.3186 33265TIP3 OH261303 0.400 10.380 7.057 1.0372 0.0977 -0.2478 33265TIP3 H161304 0.310 10.383 7.026 1.0845 0.9965 -0.3248 33265TIP3 H261305 0.441 10.312 7.004 0.0880 -1.2773 0.7002 33266TIP3 OH261306 6.338 10.652 7.729 0.4204 -0.0417 0.3169 33266TIP3 H161307 6.254 10.697 7.730 1.1413 1.3797 -0.1376 33266TIP3 H261308 6.403 10.723 7.728 1.5965 -1.0654 -1.6962 33267TIP3 OH261309 8.531 0.844 9.556 -0.1477 -0.5146 0.2876 33267TIP3 H161310 8.436 0.832 9.551 -0.1220 -2.7062 2.7779 33267TIP3 H261311 8.557 0.798 9.636 2.9106 0.8909 0.2646 33268TIP3 OH261312 4.651 2.738 3.622 -0.2319 0.3128 -0.3857 33268TIP3 H161313 4.726 2.713 3.568 1.2064 0.2940 1.5299 33268TIP3 H261314 4.686 2.802 3.684 -1.9182 0.6553 0.2768 33269TIP3 OH261315 5.110 11.390 0.787 0.8428 0.1551 -0.1830 33269TIP3 H161316 5.177 11.369 0.853 0.7353 0.7370 0.1140 33269TIP3 H261317 5.150 11.458 0.733 0.2087 1.0752 0.4769 33270TIP3 OH261318 5.738 2.403 3.703 0.7416 0.0219 0.3437 33270TIP3 H161319 5.789 2.476 3.739 0.3076 2.0706 -2.8493 33270TIP3 H261320 5.788 2.373 3.627 -0.7890 -0.6731 -0.4333 33271TIP3 OH261321 9.795 0.297 3.782 0.3171 0.1871 0.2337 33271TIP3 H161322 9.826 0.343 3.704 2.6247 1.1054 1.5950 33271TIP3 H261323 9.754 0.365 3.836 -2.0283 -0.5827 -0.4411 33272TIP3 OH261324 10.151 11.009 8.137 -0.2649 0.2406 -0.1712 33272TIP3 H161325 10.221 10.961 8.182 -1.9542 -1.8877 0.3609 33272TIP3 H261326 10.083 10.943 8.121 -1.3409 1.7710 -2.4596 33273TIP3 OH261327 3.041 5.572 2.631 -0.0168 0.2067 -0.0470 33273TIP3 H161328 3.079 5.486 2.652 -0.3299 0.0680 -0.0334 33273TIP3 H261329 3.008 5.561 2.541 2.0081 1.0327 -0.9342 33274TIP3 OH261330 11.374 1.948 1.538 -0.1253 -0.3982 -0.8342 33274TIP3 H161331 11.298 1.983 1.584 0.5546 0.1347 -0.1021 33274TIP3 H261332 11.414 2.024 1.496 0.0456 -0.6672 -1.1673 33275TIP3 OH261333 7.080 3.400 9.923 0.2714 -0.0433 0.1355 33275TIP3 H161334 7.053 3.450 10.000 1.2516 -0.7752 0.9860 33275TIP3 H261335 7.174 3.385 9.936 0.4534 -0.1435 -1.2323 33276TIP3 OH261336 11.723 10.827 10.010 0.0592 0.4309 -0.1111 33276TIP3 H161337 11.630 10.841 10.025 0.1695 1.0226 0.0449 33276TIP3 H261338 11.733 10.731 10.005 -0.5975 0.3744 -0.4268 33277TIP3 OH261339 5.655 3.127 8.717 -0.0006 0.3376 0.1582 33277TIP3 H161340 5.654 3.082 8.802 0.9182 -3.6752 -1.7133 33277TIP3 H261341 5.564 3.125 8.688 -0.2666 1.4455 0.8665 33278TIP3 OH261342 11.014 8.822 0.565 -0.2472 -0.1591 -0.2559 33278TIP3 H161343 10.934 8.833 0.617 0.2070 -2.6707 1.1414 33278TIP3 H261344 11.003 8.737 0.522 2.0465 -1.0734 0.7972 33279TIP3 OH261345 11.200 1.920 0.492 0.2229 0.1109 -0.5344 33279TIP3 H161346 11.172 1.897 0.581 -0.8225 -3.9330 -1.6950 33279TIP3 H261347 11.136 1.984 0.462 -0.3346 0.3404 1.0675 33280TIP3 OH261348 2.811 3.435 0.443 -0.2983 0.8965 -0.2822 33280TIP3 H161349 2.722 3.464 0.428 -0.7812 -0.8579 -1.0619 33280TIP3 H261350 2.808 3.340 0.431 1.5545 0.7260 0.2549 33281TIP3 OH261351 4.869 0.798 7.953 -0.2208 0.2657 -0.2087 33281TIP3 H161352 4.863 0.715 8.000 -0.5538 -0.7235 -1.8882 33281TIP3 H261353 4.783 0.839 7.963 0.7363 1.8273 2.9372 33282TIP3 OH261354 5.527 7.308 7.507 -0.0067 -0.1687 0.5176 33282TIP3 H161355 5.443 7.345 7.481 -0.8939 -2.9652 -1.0319 33282TIP3 H261356 5.591 7.348 7.448 -0.5285 0.5434 0.4194 33283TIP3 OH261357 8.460 5.307 3.471 0.0117 -0.0902 -0.3026 33283TIP3 H161358 8.368 5.281 3.465 -0.9734 2.9881 -0.5379 33283TIP3 H261359 8.473 5.327 3.564 0.5210 -0.7129 -0.2366 33284TIP3 OH261360 3.551 2.685 9.156 0.0707 0.3263 0.5630 33284TIP3 H161361 3.583 2.604 9.197 -0.2316 -0.4592 -0.6983 33284TIP3 H261362 3.630 2.739 9.148 0.3003 0.1300 1.3115 33285TIP3 OH261363 10.237 7.845 2.779 -0.1334 -0.1445 -0.2510 33285TIP3 H161364 10.281 7.798 2.708 -0.1533 -0.5532 0.0040 33285TIP3 H261365 10.292 7.829 2.856 0.4345 1.1070 -0.3555 33286TIP3 OH261366 6.002 5.089 2.974 0.1274 -0.1625 0.0935 33286TIP3 H161367 5.971 5.033 3.044 -1.8738 3.6543 2.6309 33286TIP3 H261368 6.097 5.076 2.973 -0.0752 -2.1977 1.7098 33287TIP3 OH261369 1.049 6.099 9.491 -0.0587 -0.4612 -0.2277 33287TIP3 H161370 1.034 6.028 9.553 1.5322 0.2255 1.0006 33287TIP3 H261371 1.127 6.073 9.442 -2.1111 -1.7106 -3.1242 33288TIP3 OH261372 7.587 11.813 0.513 0.2910 0.1276 0.3805 33288TIP3 H161373 7.500 11.783 0.540 0.2362 -0.9393 -0.8809 33288TIP3 H261374 7.640 11.807 0.593 -0.4165 -0.7227 0.8087 33289TIP3 OH261375 10.773 9.756 0.422 -0.2848 -0.0746 0.1576 33289TIP3 H161376 10.688 9.796 0.439 0.5687 1.4735 0.9676 33289TIP3 H261377 10.778 9.752 0.326 -1.5096 -0.7954 0.0936 33290TIP3 OH261378 1.122 1.926 2.427 -0.1955 -1.0439 0.1536 33290TIP3 H161379 1.043 1.961 2.385 0.3241 1.0679 0.8240 33290TIP3 H261380 1.193 1.950 2.367 0.2166 -0.6781 0.7824 33291TIP3 OH261381 0.941 9.952 8.297 0.6355 0.2799 0.2034 33291TIP3 H161382 0.931 9.887 8.366 0.0169 -0.4630 -0.5680 33291TIP3 H261383 0.909 10.033 8.335 1.4488 0.1572 1.1881 33292TIP3 OH261384 1.384 10.491 8.099 0.1248 0.0298 0.4118 33292TIP3 H161385 1.448 10.562 8.114 -1.2422 1.3733 0.1402 33292TIP3 H261386 1.339 10.516 8.018 0.1462 -1.5968 -0.1379 33293TIP3 OH261387 5.429 9.866 7.903 0.5441 -0.1772 0.1456 33293TIP3 H161388 5.442 9.860 7.997 -2.3202 -1.1144 0.5900 33293TIP3 H261389 5.513 9.897 7.869 1.2101 1.7524 3.1304 33294TIP3 OH261390 10.661 7.323 0.621 0.6807 0.0290 -0.5293 33294TIP3 H161391 10.641 7.235 0.589 0.5264 -0.3724 0.5982 33294TIP3 H261392 10.630 7.322 0.712 -0.7828 1.7579 -0.9632 33295TIP3 OH261393 1.500 12.049 0.608 1.1646 -0.1785 -0.0142 33295TIP3 H161394 1.595 12.059 0.600 1.1013 -0.0546 -0.6411 33295TIP3 H261395 1.464 12.123 0.559 0.7259 -1.9192 -2.5154 33296TIP3 OH261396 10.588 10.193 3.047 -0.0775 0.2032 -0.2404 33296TIP3 H161397 10.636 10.124 3.091 -0.0348 -0.6024 -1.5020 33296TIP3 H261398 10.609 10.273 3.096 -0.4087 -0.7048 1.4478 33297TIP3 OH261399 0.823 1.237 10.746 -0.2241 -0.1742 -0.3013 33297TIP3 H161400 0.759 1.248 10.816 -0.6472 -0.2915 -0.6613 33297TIP3 H261401 0.888 1.176 10.781 1.2185 2.0327 1.0944 33298TIP3 OH261402 5.045 1.963 9.999 -0.2771 0.4602 -0.4087 33298TIP3 H161403 5.080 1.902 10.064 2.2150 1.6309 -0.5729 33298TIP3 H261404 5.050 2.049 10.041 -1.9044 0.8516 -0.9121 33299TIP3 OH261405 7.367 11.323 1.477 -1.5728 0.3662 0.4787 33299TIP3 H161406 7.346 11.356 1.564 -1.5010 -0.1354 0.6930 33299TIP3 H261407 7.428 11.388 1.440 0.0759 -0.4473 1.6270 33300TIP3 OH261408 10.151 9.506 7.540 -0.0899 0.0454 -0.2462 33300TIP3 H161409 10.185 9.563 7.470 -1.4784 0.6319 -0.4866 33300TIP3 H261410 10.060 9.535 7.552 0.2113 0.2339 2.0877 33301TIP3 OH261411 9.143 9.591 9.896 -0.0578 0.1869 0.4416 33301TIP3 H161412 9.075 9.565 9.834 0.6194 -0.9314 0.1317 33301TIP3 H261413 9.223 9.550 9.861 0.3531 -0.4075 1.9988 33302TIP3 OH261414 6.614 9.116 10.728 -0.1058 0.1652 -0.2342 33302TIP3 H161415 6.664 9.077 10.656 -0.9762 1.1389 -1.3989 33302TIP3 H261416 6.624 9.210 10.716 -0.6681 0.3474 0.6571 33303TIP3 OH261417 1.470 9.858 9.094 -0.4567 -0.0809 0.0028 33303TIP3 H161418 1.477 9.903 9.178 -0.2759 0.4166 -0.2750 33303TIP3 H261419 1.548 9.883 9.046 0.1723 -1.5198 0.2192 33304TIP3 OH261420 11.648 2.974 1.825 -0.4270 -0.7047 -0.0990 33304TIP3 H161421 11.590 2.899 1.808 -0.9811 0.1787 -2.6916 33304TIP3 H261422 11.626 3.002 1.914 -0.1987 -3.5578 0.9561 33305TIP3 OH261423 10.359 6.953 10.244 0.3247 -0.2508 0.1429 33305TIP3 H161424 10.350 6.860 10.222 0.9853 -0.0326 -1.0893 33305TIP3 H261425 10.284 6.995 10.201 0.2518 -0.1530 0.3651 33306TIP3 OH261426 8.380 2.877 3.705 0.1193 -0.3937 0.4457 33306TIP3 H161427 8.471 2.907 3.710 -0.0648 0.7903 -1.9149 33306TIP3 H261428 8.386 2.781 3.705 1.4650 -0.3352 -0.5424 33307TIP3 OH261429 4.758 6.359 11.015 -0.4709 -0.3528 0.9601 33307TIP3 H161430 4.775 6.441 10.969 -0.8325 -0.8412 -0.0649 33307TIP3 H261431 4.688 6.317 10.965 1.3182 -2.4052 0.0050 33308TIP3 OH261432 1.075 2.909 8.031 -0.2068 0.2802 0.5929 33308TIP3 H161433 0.980 2.906 8.016 -0.1838 -1.6404 0.5127 33308TIP3 H261434 1.092 2.833 8.087 1.4419 -0.1189 -0.4050 33309TIP3 OH261435 0.541 3.412 2.691 0.3032 -0.1961 0.3538 33309TIP3 H161436 0.601 3.486 2.683 -0.1935 0.2092 0.3944 33309TIP3 H261437 0.497 3.407 2.606 -0.5797 0.3527 0.7602 33310TIP3 OH261438 4.368 4.683 8.772 -0.0142 -0.0567 0.2903 33310TIP3 H161439 4.323 4.705 8.690 0.9197 1.3083 0.1150 33310TIP3 H261440 4.318 4.610 8.807 -1.7205 0.7088 -0.4302 33311TIP3 OH261441 8.058 2.576 8.689 0.2333 0.1613 -0.5884 33311TIP3 H161442 8.093 2.518 8.622 0.0322 -1.3113 0.5327 33311TIP3 H261443 7.965 2.582 8.668 0.3743 0.6455 -1.1017 33312TIP3 OH261444 0.885 3.389 2.528 0.3675 0.1233 -0.1025 33312TIP3 H161445 0.823 3.320 2.501 0.6280 0.3102 -1.2200 33312TIP3 H261446 0.970 3.345 2.531 0.2668 -0.0320 1.0241 33313TIP3 OH261447 10.530 6.753 2.610 0.6449 -0.2268 -0.6751 33313TIP3 H161448 10.495 6.678 2.657 2.5968 -1.7082 -1.4701 33313TIP3 H261449 10.531 6.824 2.675 -1.5956 -0.7196 -0.0282 33314TIP3 OH261450 1.275 10.355 0.543 -0.3991 -0.3007 -0.0903 33314TIP3 H161451 1.320 10.303 0.477 -0.4926 -0.9899 0.3840 33314TIP3 H261452 1.345 10.390 0.598 -0.4148 -1.3418 0.6244 33315TIP3 OH261453 10.838 11.736 8.260 0.3893 0.4780 -0.4364 33315TIP3 H161454 10.744 11.744 8.247 -0.3603 -1.7054 2.6244 33315TIP3 H261455 10.865 11.822 8.292 -0.6061 1.0078 -0.9617 33316TIP3 OH261456 5.831 8.395 0.903 0.5518 0.2244 0.4403 33316TIP3 H161457 5.871 8.341 0.971 -0.1279 0.8708 1.3780 33316TIP3 H261458 5.775 8.457 0.951 -0.6309 0.1206 -0.7530 33317TIP3 OH261459 4.299 6.548 0.740 -0.8335 0.6978 -0.2478 33317TIP3 H161460 4.347 6.524 0.819 -2.4352 0.1619 0.5900 33317TIP3 H261461 4.304 6.471 0.684 -0.1990 0.8716 -0.4418 33318TIP3 OH261462 10.233 6.552 9.210 0.1212 0.3731 0.0623 33318TIP3 H161463 10.292 6.625 9.229 -1.3123 1.5395 0.2841 33318TIP3 H261464 10.196 6.573 9.124 -0.2534 -0.1150 0.0991 33319TIP3 OH261465 6.061 1.602 9.180 -0.2733 0.1128 -0.3065 33319TIP3 H161466 6.144 1.574 9.141 0.5386 -0.2059 1.5078 33319TIP3 H261467 6.080 1.688 9.217 -0.4621 -0.3211 0.8643 33320TIP3 OH261468 8.645 0.438 2.355 0.3761 0.8413 -0.0755 33320TIP3 H161469 8.730 0.480 2.369 0.5489 0.6589 -0.5470 33320TIP3 H261470 8.643 0.419 2.261 0.7931 -1.2283 0.2746 33321TIP3 OH261471 1.354 1.375 9.289 0.1855 0.0320 -0.1246 33321TIP3 H161472 1.410 1.354 9.215 -0.3308 0.9270 -0.7846 33321TIP3 H261473 1.414 1.408 9.356 0.3751 1.9007 -1.1636 33322TIP3 OH261474 11.059 5.454 8.162 0.9606 -0.0556 -0.0645 33322TIP3 H161475 10.994 5.485 8.225 -0.0602 -2.0511 -0.0647 33322TIP3 H261476 11.075 5.529 8.104 0.3740 1.1651 1.2944 33323TIP3 OH261477 8.973 9.337 2.259 0.0202 -0.4022 0.1891 33323TIP3 H161478 8.985 9.286 2.179 0.7638 -0.8792 0.5845 33323TIP3 H261479 8.931 9.418 2.231 1.0016 -0.2125 -0.7935 33324TIP3 OH261480 3.095 8.148 9.988 0.8854 0.7502 -0.1875 33324TIP3 H161481 3.095 8.060 10.025 -0.9099 0.3641 -0.9835 33324TIP3 H261482 3.091 8.206 10.063 -0.0216 0.0678 0.3175 33325TIP3 OH261483 7.305 7.549 3.468 0.4098 0.5925 -0.0573 33325TIP3 H161484 7.346 7.633 3.488 0.7529 0.2682 0.6448 33325TIP3 H261485 7.261 7.563 3.385 1.0349 1.2695 -0.2833 33326TIP3 OH261486 9.850 9.561 8.219 -0.0407 0.7790 0.4718 33326TIP3 H161487 9.823 9.483 8.171 -0.1421 2.1873 -1.9089 33326TIP3 H261488 9.777 9.579 8.279 0.0461 -0.9653 1.1581 33327TIP3 OH261489 5.659 11.510 8.451 0.1710 0.3048 0.5593 33327TIP3 H161490 5.578 11.557 8.428 -0.2071 0.5261 2.1959 33327TIP3 H261491 5.636 11.461 8.530 1.1164 -1.1448 -0.0368 33328TIP3 OH261492 6.756 2.670 0.816 -0.7594 -0.7383 -0.2257 33328TIP3 H161493 6.758 2.591 0.870 0.9286 -0.3293 0.3637 33328TIP3 H261494 6.722 2.738 0.875 -2.9814 -1.1216 -0.9582 33329TIP3 OH261495 9.294 5.234 0.948 -0.5919 -0.6546 0.4908 33329TIP3 H161496 9.332 5.155 0.987 0.8519 -0.6422 -0.8207 33329TIP3 H261497 9.266 5.206 0.861 -0.3396 0.2202 0.1265 33330TIP3 OH261498 2.949 7.428 6.910 -0.4138 -0.8642 -0.0281 33330TIP3 H161499 2.955 7.340 6.949 0.6768 -1.9300 -2.4167 33330TIP3 H261500 3.002 7.483 6.968 -0.1172 -2.0191 0.8431 33331TIP3 OH261501 3.493 8.902 0.245 -0.6552 -0.0614 0.7925 33331TIP3 H161502 3.426 8.892 0.178 -0.9549 2.1670 0.6670 33331TIP3 H261503 3.512 8.813 0.274 -0.9117 -1.0717 -1.8268 33332TIP3 OH261504 10.779 4.842 8.560 0.0665 -0.6476 -0.1485 33332TIP3 H161505 10.835 4.859 8.485 -1.1419 0.4382 -0.8300 33332TIP3 H261506 10.840 4.835 8.634 1.0814 0.7808 -0.8202 33333TIP3 OH261507 10.147 10.108 8.615 0.1154 -0.2033 -0.7134 33333TIP3 H161508 10.221 10.119 8.555 1.0152 -0.5262 0.3093 33333TIP3 H261509 10.156 10.019 8.648 -1.0341 -0.4205 -0.9475 33334TIP3 OH261510 3.390 5.937 2.321 0.1524 -0.0389 0.5491 33334TIP3 H161511 3.469 5.895 2.287 -0.4522 0.4543 -1.6286 33334TIP3 H261512 3.349 5.870 2.376 -0.4180 -2.1298 -2.2358 33335TIP3 OH261513 0.693 7.637 8.406 0.0937 -0.0251 -0.3807 33335TIP3 H161514 0.658 7.689 8.334 0.9541 1.0552 -0.0498 33335TIP3 H261515 0.669 7.686 8.485 1.0479 -0.0214 -0.0754 33336TIP3 OH261516 7.031 5.037 2.041 -0.8564 0.0069 0.4290 33336TIP3 H161517 7.111 5.032 1.988 -2.5725 -1.7378 -2.2648 33336TIP3 H261518 7.060 5.019 2.130 1.8671 0.3952 -0.2961 33337TIP3 OH261519 7.495 4.748 10.673 -0.2198 -0.0351 0.2321 33337TIP3 H161520 7.556 4.775 10.605 -1.0207 -0.4021 -0.6582 33337TIP3 H261521 7.421 4.710 10.625 -2.3916 2.7521 1.0735 33338TIP3 OH261522 12.031 2.343 7.343 -0.2257 0.6434 -0.6194 33338TIP3 H161523 12.125 2.340 7.359 -0.0216 0.2678 -1.7744 33338TIP3 H261524 12.020 2.408 7.273 -0.6850 -0.1355 -1.2949 33339TIP3 OH261525 4.055 9.770 10.427 0.6883 0.5964 0.8014 33339TIP3 H161526 4.134 9.745 10.474 1.2526 0.9499 0.0501 33339TIP3 H261527 4.063 9.727 10.342 -1.1455 -1.5021 1.5633 33340TIP3 OH261528 8.707 5.757 10.840 -0.2906 0.2127 0.6728 33340TIP3 H161529 8.775 5.691 10.853 -1.1511 -1.1678 -1.2871 33340TIP3 H261530 8.732 5.800 10.758 -1.0948 0.5825 0.6135 33341TIP3 OH261531 1.945 10.817 10.980 -0.1814 0.4743 0.5745 33341TIP3 H161532 1.864 10.808 11.030 -0.7256 0.2670 -0.3050 33341TIP3 H261533 1.988 10.732 10.988 0.7495 1.0792 2.3444 33342TIP3 OH261534 3.689 9.651 9.728 0.0074 0.0157 0.0695 33342TIP3 H161535 3.604 9.615 9.701 1.0574 -0.7401 -2.5723 33342TIP3 H261536 3.676 9.746 9.727 -1.0051 -0.0960 0.5232 33343TIP3 OH261537 8.204 4.593 0.520 -0.3774 0.4742 0.5356 33343TIP3 H161538 8.235 4.683 0.517 -0.3954 0.4582 -2.0695 33343TIP3 H261539 8.284 4.540 0.511 -0.4893 0.2659 0.7743 33344TIP3 OH261540 0.216 1.469 10.093 0.3980 -0.3161 -0.2105 33344TIP3 H161541 0.282 1.460 10.162 1.2118 -0.1153 -0.9450 33344TIP3 H261542 0.258 1.431 10.015 0.4482 1.6188 -1.1885 33345TIP3 OH261543 8.969 5.696 7.768 -0.0234 0.3765 0.1458 33345TIP3 H161544 8.901 5.670 7.705 -0.1763 0.5976 0.2194 33345TIP3 H261545 9.051 5.688 7.719 -0.1148 0.2547 0.0113 33346TIP3 OH261546 11.788 1.100 8.657 0.0722 -0.2348 -0.1059 33346TIP3 H161547 11.774 1.005 8.654 -1.1942 -0.0696 -0.3133 33346TIP3 H261548 11.840 1.119 8.579 1.2425 -0.8764 0.4993 33347TIP3 OH261549 1.073 0.353 10.363 0.3922 -0.2010 -0.2843 33347TIP3 H161550 1.157 0.309 10.354 0.2101 -0.5335 -0.3828 33347TIP3 H261551 1.008 0.286 10.341 0.0059 -0.5043 1.5583 33348TIP3 OH261552 6.302 8.364 9.915 0.4074 0.3171 0.3787 33348TIP3 H161553 6.315 8.445 9.866 3.7082 -1.5797 -2.4543 33348TIP3 H261554 6.209 8.345 9.907 0.2380 1.7647 -2.6643 33349TIP3 OH261555 8.712 4.859 1.600 0.4674 -0.6139 -0.0197 33349TIP3 H161556 8.682 4.944 1.568 0.0084 -0.9301 -0.4579 33349TIP3 H261557 8.675 4.851 1.687 1.6739 0.2332 0.5986 33350TIP3 OH261558 8.460 3.589 0.555 0.0438 0.2135 -0.1670 33350TIP3 H161559 8.491 3.557 0.640 -0.4641 0.4510 0.1175 33350TIP3 H261560 8.443 3.682 0.570 -0.5071 0.1543 -0.3949 33351TIP3 OH261561 6.926 4.199 7.662 -0.2153 0.0395 0.0156 33351TIP3 H161562 6.871 4.130 7.624 0.6813 0.0386 -1.3162 33351TIP3 H261563 6.955 4.161 7.745 -1.8939 -0.1023 0.5963 33352TIP3 OH261564 4.875 8.860 3.147 -0.3710 0.1670 0.0111 33352TIP3 H161565 4.793 8.847 3.195 0.3333 -1.5128 0.8517 33352TIP3 H261566 4.903 8.948 3.170 -1.4729 0.4173 0.4444 33353TIP3 OH261567 1.424 10.280 2.693 0.6461 -0.4592 -0.5266 33353TIP3 H161568 1.403 10.191 2.721 1.9195 -0.1611 1.6250 33353TIP3 H261569 1.343 10.329 2.707 0.8141 -0.6522 1.4001 33354TIP3 OH261570 1.490 8.719 0.430 0.0071 -0.0383 0.1601 33354TIP3 H161571 1.502 8.634 0.387 -1.6763 0.2327 -0.9200 33354TIP3 H261572 1.490 8.698 0.523 -2.1345 -1.5229 -0.1052 33355TIP3 OH261573 5.912 0.481 9.050 0.1762 0.3445 -0.4752 33355TIP3 H161574 5.937 0.442 9.134 -1.2090 0.3253 -0.0488 33355TIP3 H261575 5.821 0.453 9.036 0.0406 1.1965 -1.4791 33356TIP3 OH261576 1.035 6.207 2.667 -0.6205 0.3624 0.3467 33356TIP3 H161577 1.056 6.129 2.718 -2.7718 -0.2097 0.4258 33356TIP3 H261578 1.076 6.191 2.582 0.8751 0.2072 1.0563 33357TIP3 OH261579 11.485 6.668 2.236 0.4621 0.0050 -0.0421 33357TIP3 H161580 11.428 6.741 2.259 2.3351 1.1755 1.1604 33357TIP3 H261581 11.567 6.686 2.282 0.6454 -3.4506 1.2687 33358TIP3 OH261582 12.013 3.142 8.601 -0.0240 -0.9107 -0.4366 33358TIP3 H161583 11.986 3.232 8.583 -1.1260 -1.0259 0.5804 33358TIP3 H261584 12.108 3.143 8.588 -0.1946 0.0567 -1.7808 33359TIP3 OH261585 8.182 1.391 9.843 -0.1728 0.5295 0.3138 33359TIP3 H161586 8.148 1.354 9.762 0.2104 0.9033 -0.0273 33359TIP3 H261587 8.112 1.378 9.907 -0.3445 -0.0730 0.0119 33360TIP3 OH261588 7.717 9.003 1.792 -0.0238 0.3592 0.3550 33360TIP3 H161589 7.785 9.032 1.731 1.8240 0.0302 2.1511 33360TIP3 H261590 7.760 8.938 1.847 -2.1378 -0.6824 0.8731 33361TIP3 OH261591 7.049 1.265 3.472 0.0739 -0.6838 0.6032 33361TIP3 H161592 7.132 1.235 3.435 -0.5455 -3.2417 1.0666 33361TIP3 H261593 7.075 1.329 3.539 1.3792 1.4041 -1.7123 33362TIP3 OH261594 4.057 0.420 3.430 -0.0995 0.2194 0.3556 33362TIP3 H161595 4.012 0.336 3.430 -0.7210 0.4515 3.1090 33362TIP3 H261596 4.137 0.405 3.381 0.3415 -2.3158 1.6975 33363TIP3 OH261597 5.846 7.019 8.425 0.7104 -0.2054 0.3057 33363TIP3 H161598 5.934 6.982 8.428 -0.6031 -3.6803 -0.2622 33363TIP3 H261599 5.855 7.098 8.372 3.6883 0.3452 1.4391 33364TIP3 OH261600 11.719 4.427 2.673 0.0040 -0.3939 0.2102 33364TIP3 H161601 11.766 4.348 2.646 -1.1662 -2.3485 3.3020 33364TIP3 H261602 11.628 4.409 2.651 -0.4211 -0.4561 1.8417 33365TIP3 OH261603 9.985 6.118 1.256 0.7506 0.2040 -0.1295 33365TIP3 H161604 10.017 6.205 1.232 -1.7403 1.0149 -0.8644 33365TIP3 H261605 10.016 6.061 1.187 1.0519 0.8494 -0.5388 33366TIP3 OH261606 2.369 9.979 10.129 0.3401 0.5234 -0.5721 33366TIP3 H161607 2.308 9.924 10.081 1.4247 -3.2500 1.8912 33366TIP3 H261608 2.345 10.069 10.106 -4.8080 -0.7328 -1.2044 33367TIP3 OH261609 1.531 6.527 3.685 0.1384 -0.1361 0.7491 33367TIP3 H161610 1.463 6.521 3.617 0.7891 -1.7373 0.1648 33367TIP3 H261611 1.522 6.615 3.720 -0.6841 0.5212 -0.9523 33368TIP3 OH261612 5.941 7.828 1.686 -0.3640 0.1202 -0.6865 33368TIP3 H161613 5.857 7.801 1.649 -0.1145 0.5591 -1.6066 33368TIP3 H261614 6.007 7.793 1.626 0.0087 1.7150 -1.2758 33369TIP3 OH261615 6.492 2.591 3.946 -0.3098 -0.2930 0.9369 33369TIP3 H161616 6.526 2.660 4.002 1.6032 0.9172 -1.4977 33369TIP3 H261617 6.560 2.523 3.948 0.0545 0.0081 -0.2588 33370TIP3 OH261618 0.699 9.235 8.828 -0.3179 0.1116 0.2842 33370TIP3 H161619 0.683 9.174 8.900 0.9799 -0.4864 0.0930 33370TIP3 H261620 0.695 9.181 8.750 -1.2407 0.6725 -0.0748 33371TIP3 OH261621 5.693 7.375 9.826 -0.3473 0.0145 -0.3275 33371TIP3 H161622 5.642 7.456 9.826 -0.3949 -0.0122 0.1916 33371TIP3 H261623 5.746 7.380 9.905 0.9570 0.3454 -1.1920 33372TIP3 OH261624 0.983 9.293 10.149 -0.2786 -0.2606 0.2329 33372TIP3 H161625 1.050 9.321 10.087 -0.2344 -0.0225 0.3879 33372TIP3 H261626 1.022 9.218 10.194 -0.0716 -0.0561 0.3979 33373TIP3 OH261627 5.516 12.142 10.051 -0.0513 0.4115 -0.4503 33373TIP3 H161628 5.486 12.131 9.961 -0.8381 0.2931 -0.1793 33373TIP3 H261629 5.437 12.163 10.100 0.3992 0.6419 0.1880 33374TIP3 OH261630 1.479 9.265 1.786 0.1846 -0.4107 -0.7897 33374TIP3 H161631 1.418 9.282 1.857 -0.9371 2.0738 -2.2024 33374TIP3 H261632 1.563 9.250 1.829 0.0567 3.2347 1.1428 33375TIP3 OH261633 5.933 0.205 0.281 -0.1889 -0.4330 0.4291 33375TIP3 H161634 5.865 0.138 0.282 -1.5101 0.8301 1.8974 33375TIP3 H261635 5.970 0.201 0.193 -1.6374 -1.6878 -0.1670 33376TIP3 OH261636 4.030 1.297 2.556 -0.3742 0.5963 -0.1801 33376TIP3 H161637 4.042 1.317 2.649 -1.4249 0.1825 0.0671 33376TIP3 H261638 4.111 1.326 2.514 0.2022 0.5917 0.8927 33377TIP3 OH261639 10.617 5.553 9.762 -0.1792 -0.2670 0.1577 33377TIP3 H161640 10.647 5.642 9.783 -3.1564 0.3564 2.4751 33377TIP3 H261641 10.611 5.552 9.666 1.0677 1.5909 0.0015 33378TIP3 OH261642 7.323 12.135 10.260 -0.5001 0.5288 0.2643 33378TIP3 H161643 7.276 12.126 10.343 1.0166 -2.0208 0.9766 33378TIP3 H261644 7.262 12.102 10.194 -1.7900 2.7531 0.2580 33379TIP3 OH261645 3.783 3.455 1.066 0.1984 -0.5476 0.3152 33379TIP3 H161646 3.799 3.367 1.031 1.1403 0.2232 -1.3396 33379TIP3 H261647 3.688 3.461 1.070 0.1153 -1.9498 1.3716 33380TIP3 OH261648 1.104 10.961 2.049 -0.6558 0.0356 0.1631 33380TIP3 H161649 1.086 10.875 2.012 -0.7149 -0.1413 0.5932 33380TIP3 H261650 1.173 10.945 2.113 1.0996 0.7097 -1.4844 33381TIP3 OH261651 10.809 8.537 0.996 0.1286 0.2029 -0.0502 33381TIP3 H161652 10.867 8.485 1.052 0.0013 -2.3396 -2.0820 33381TIP3 H261653 10.868 8.586 0.939 0.2759 -0.1594 -0.2112 33382TIP3 OH261654 8.133 11.297 9.293 0.0003 0.5542 -0.2487 33382TIP3 H161655 8.148 11.221 9.237 1.6692 -0.2798 1.2384 33382TIP3 H261656 8.132 11.371 9.233 -1.1563 -0.5558 -1.6854 33383TIP3 OH261657 4.389 2.527 3.207 -0.4459 -0.1845 -0.0732 33383TIP3 H161658 4.452 2.497 3.273 -0.0506 -1.7298 -1.0843 33383TIP3 H261659 4.407 2.621 3.198 -0.0746 -0.0723 1.5247 33384TIP3 OH261660 4.100 7.917 10.534 0.5328 -0.0871 -0.5393 33384TIP3 H161661 4.187 7.939 10.503 0.1385 3.5022 0.4836 33384TIP3 H261662 4.110 7.906 10.628 -0.3735 2.8581 0.0055 33385TIP3 OH261663 3.187 7.520 3.215 -0.5330 -0.8878 -0.5234 33385TIP3 H161664 3.211 7.582 3.146 -1.7413 -0.0442 -0.2162 33385TIP3 H261665 3.249 7.538 3.286 -1.7410 1.0432 0.1362 33386TIP3 OH261666 10.042 11.740 9.025 -0.0085 -0.3452 0.5040 33386TIP3 H161667 9.998 11.722 9.108 0.7613 0.0530 1.0087 33386TIP3 H261668 10.135 11.737 9.046 0.2516 -1.8456 -0.6906 33387TIP3 OH261669 5.822 11.668 8.637 -0.2481 0.6135 0.0701 33387TIP3 H161670 5.873 11.655 8.558 -1.4565 0.6959 -0.7480 33387TIP3 H261671 5.733 11.687 8.606 -0.5134 1.7649 1.4036 33388TIP3 OH261672 10.016 1.617 2.180 -0.3699 -0.1400 0.4034 33388TIP3 H161673 9.944 1.677 2.202 1.2403 2.8921 -1.8232 33388TIP3 H261674 10.091 1.650 2.229 0.6411 -0.1016 -1.1054 33389TIP3 OH261675 4.991 0.675 3.447 -0.2438 0.1467 0.3103 33389TIP3 H161676 5.004 0.749 3.506 2.5649 0.5450 -0.6421 33389TIP3 H261677 5.040 0.603 3.488 0.4535 0.0077 -0.7244 33390TIP3 OH261678 8.300 6.127 10.154 0.4687 0.7533 0.4428 33390TIP3 H161679 8.284 6.080 10.073 -0.5367 0.0811 1.0054 33390TIP3 H261680 8.384 6.094 10.185 -0.2248 -0.7341 0.8384 33391TIP3 OH261681 8.945 11.414 2.709 -0.4241 -0.5797 0.1536 33391TIP3 H161682 8.961 11.337 2.764 2.1272 -0.7593 -0.7077 33391TIP3 H261683 9.026 11.425 2.659 -1.5258 1.4001 -1.3349 33392TIP3 OH261684 7.358 4.568 9.542 -0.4879 0.0417 -0.4305 33392TIP3 H161685 7.317 4.510 9.607 0.9306 -1.1073 -0.5028 33392TIP3 H261686 7.393 4.641 9.594 -2.6692 1.1140 -0.3894 33393TIP3 OH261687 5.560 9.793 1.710 0.2109 -0.1425 1.1921 33393TIP3 H161688 5.595 9.829 1.792 1.7649 -2.5832 1.6859 33393TIP3 H261689 5.635 9.789 1.651 -0.1856 -1.3287 0.7341 33394TIP3 OH261690 4.683 3.500 10.002 0.8678 -0.3685 -0.3333 33394TIP3 H161691 4.642 3.416 10.018 -3.1463 1.0682 -1.7886 33394TIP3 H261692 4.678 3.511 9.907 -0.3529 2.1209 -0.0811 33395TIP3 OH261693 3.495 3.212 2.130 -0.3233 -0.0265 -0.3783 33395TIP3 H161694 3.567 3.150 2.142 -1.7909 -1.8597 -0.6156 33395TIP3 H261695 3.486 3.255 2.215 -0.3215 -1.3574 0.3205 33396TIP3 OH261696 10.476 11.782 9.327 0.1673 0.1258 0.1828 33396TIP3 H161697 10.394 11.783 9.277 -0.1578 -0.4974 0.6907 33396TIP3 H261698 10.544 11.781 9.260 -0.2667 -1.4631 -0.2895 33397TIP3 OH261699 1.943 7.687 9.262 0.5823 -0.2224 -0.5876 33397TIP3 H161700 1.893 7.636 9.197 -1.9079 -1.7434 2.2712 33397TIP3 H261701 1.910 7.776 9.253 -0.6888 -0.6675 -0.6312 33398TIP3 OH261702 4.402 8.747 3.711 -0.6553 -0.4852 0.0430 33398TIP3 H161703 4.311 8.771 3.726 -0.0319 1.0727 1.6439 33398TIP3 H261704 4.453 8.814 3.757 1.3343 -0.6697 -1.7138 33399TIP3 OH261705 4.071 0.761 2.147 0.2404 -1.0227 -0.3262 33399TIP3 H161706 4.093 0.796 2.234 -1.0009 0.0194 -0.4117 33399TIP3 H261707 4.013 0.687 2.166 0.4372 -1.1638 -0.2617 33400TIP3 OH261708 6.873 9.306 0.506 -0.3770 0.1343 -0.0738 33400TIP3 H161709 6.801 9.277 0.449 1.4754 -2.1879 -1.4035 33400TIP3 H261710 6.841 9.289 0.595 -3.1386 3.3660 -0.2549 33401TIP3 OH261711 12.049 0.318 1.024 0.3687 -0.2422 -0.4578 33401TIP3 H161712 12.050 0.237 0.973 -0.8590 -0.2914 -0.4469 33401TIP3 H261713 12.141 0.337 1.042 0.6156 -2.7663 1.3727 33402TIP3 OH261714 6.530 9.595 3.461 -0.0273 0.6199 -0.1154 33402TIP3 H161715 6.621 9.572 3.443 -0.1416 0.2485 -0.2153 33402TIP3 H261716 6.507 9.545 3.539 -0.5071 -0.1901 -0.7653 33403TIP3 OH261717 5.231 3.829 1.147 0.1066 0.1796 0.4388 33403TIP3 H161718 5.315 3.876 1.139 0.6236 -0.7679 0.1172 33403TIP3 H261719 5.253 3.749 1.196 -0.7945 0.3485 1.1419 33404TIP3 OH261720 7.582 7.956 10.354 -0.1091 0.1443 0.0224 33404TIP3 H161721 7.542 7.879 10.313 0.6735 0.6222 -1.6952 33404TIP3 H261722 7.515 7.987 10.415 -1.6933 -0.0786 -1.5254 33405TIP3 OH261723 4.519 11.378 10.460 0.0409 -0.1491 0.3805 33405TIP3 H161724 4.562 11.421 10.534 1.0066 0.1957 -0.3525 33405TIP3 H261725 4.439 11.429 10.446 -1.1244 -1.3326 2.3174 33406TIP3 OH261726 4.427 1.047 3.574 0.6179 0.4091 -0.1720 33406TIP3 H161727 4.333 1.032 3.563 0.7322 0.1562 -0.8121 33406TIP3 H261728 4.433 1.135 3.612 0.0566 -0.1551 1.2775 33407TIP3 OH261729 6.759 6.591 9.468 -0.3138 0.5249 0.8251 33407TIP3 H161730 6.758 6.543 9.386 0.4522 0.8431 0.6155 33407TIP3 H261731 6.810 6.537 9.528 1.1221 1.3335 0.3958 33408TIP3 OH261732 5.872 3.028 9.134 -1.3403 -0.2818 0.5203 33408TIP3 H161733 5.914 3.001 9.216 -0.0169 0.5546 0.1624 33408TIP3 H261734 5.853 2.946 9.089 -0.0503 -0.7195 0.7130 33409TIP3 OH261735 10.389 2.344 0.242 -0.2296 0.2998 -0.0790 33409TIP3 H161736 10.317 2.403 0.264 -2.0070 -1.9579 0.5092 33409TIP3 H261737 10.387 2.277 0.310 0.9842 -1.0782 -1.3316 33410TIP3 OH261738 3.145 0.055 2.868 0.4349 -0.7290 0.0352 33410TIP3 H161739 3.117 0.089 2.953 -1.5550 1.6275 -1.4392 33410TIP3 H261740 3.121 12.130 2.870 -3.0544 0.0349 0.8043 33411TIP3 OH261741 2.375 0.673 0.603 0.2371 0.2516 0.3382 33411TIP3 H161742 2.372 0.749 0.660 -0.5462 -0.3661 1.1529 33411TIP3 H261743 2.283 0.655 0.581 0.4081 -0.4352 0.1401 33412TIP3 OH261744 5.283 6.140 0.105 -0.4344 -0.2517 0.5055 33412TIP3 H161745 5.340 6.200 0.152 -1.6112 0.8882 0.5340 33412TIP3 H261746 5.338 6.064 0.085 0.9023 0.5577 1.0404 33413TIP3 OH261747 0.624 2.468 1.500 -0.0920 0.0015 0.2503 33413TIP3 H161748 0.637 2.402 1.432 -1.3233 0.6804 -0.6897 33413TIP3 H261749 0.573 2.423 1.567 1.4779 -0.7915 0.9525 33414TIP3 OH261750 5.679 10.943 0.775 -0.0460 -0.0097 -0.2881 33414TIP3 H161751 5.659 10.981 0.689 1.4671 -1.8639 -1.5473 33414TIP3 H261752 5.606 10.884 0.792 -0.6262 0.7748 -0.0225 33415TIP3 OH261753 3.804 7.483 0.141 -0.0188 -0.0204 -0.1378 33415TIP3 H161754 3.897 7.481 0.118 -0.4834 0.8824 -2.2997 33415TIP3 H261755 3.792 7.404 0.194 2.0141 -0.0363 0.3974 33416TIP3 OH261756 10.528 11.347 7.421 0.3440 -0.1471 0.0594 33416TIP3 H161757 10.489 11.388 7.344 1.3928 1.7377 0.4764 33416TIP3 H261758 10.597 11.407 7.449 0.6513 -1.2566 1.8990 33417TIP3 OH261759 9.952 5.140 2.180 0.2160 -0.2869 -0.3374 33417TIP3 H161760 9.938 5.235 2.183 -1.9165 -0.3029 -3.9061 33417TIP3 H261761 10.035 5.130 2.133 -0.5458 -0.0918 -1.7983 33418TIP3 OH261762 10.918 10.204 7.860 -0.1159 -0.4544 0.0841 33418TIP3 H161763 10.828 10.188 7.888 0.7893 -1.3527 2.8541 33418TIP3 H261764 10.937 10.134 7.797 -1.0140 -0.9260 0.3266 33419TIP3 OH261765 7.502 0.812 2.249 -0.2293 -0.6185 -1.0850 33419TIP3 H161766 7.448 0.891 2.242 0.5669 0.2793 1.6414 33419TIP3 H261767 7.569 0.824 2.182 -0.3920 0.8409 -1.0387 33420TIP3 OH261768 9.498 6.268 2.567 -0.0641 0.0721 -0.3846 33420TIP3 H161769 9.420 6.302 2.524 0.6436 1.4032 -0.6554 33420TIP3 H261770 9.524 6.193 2.512 -0.8056 -0.0256 -0.6133 33421TIP3 OH261771 8.254 8.590 8.639 -0.2560 -0.2652 0.0645 33421TIP3 H161772 8.286 8.562 8.553 -1.8316 -1.4184 -0.1997 33421TIP3 H261773 8.237 8.683 8.629 -0.1537 -0.3287 -0.7956 33422TIP3 OH261774 9.243 8.150 1.947 0.1991 0.1247 0.6473 33422TIP3 H161775 9.192 8.227 1.971 1.3091 0.5107 1.8689 33422TIP3 H261776 9.304 8.182 1.880 -1.8220 -0.5961 -1.7231 33423TIP3 OH261777 9.498 0.405 1.027 -0.0182 -0.1093 -0.1188 33423TIP3 H161778 9.444 0.415 0.949 0.3417 -1.1566 -0.5235 33423TIP3 H261779 9.575 0.356 0.997 0.8730 0.8327 0.5717 33424TIP3 OH261780 10.124 0.235 9.716 -0.2876 -0.5741 -0.2870 33424TIP3 H161781 10.033 0.211 9.703 -0.5079 -0.9647 1.6468 33424TIP3 H261782 10.160 0.244 9.628 -2.2578 -0.1010 -1.0945 33425TIP3 OH261783 1.323 1.795 0.948 0.0951 0.1174 -0.2449 33425TIP3 H161784 1.413 1.788 0.979 -0.2177 -0.9467 0.4898 33425TIP3 H261785 1.330 1.823 0.857 1.1837 -0.4872 -0.3509 33426TIP3 OH261786 12.001 11.718 10.902 -0.3035 0.1501 -0.1452 33426TIP3 H161787 11.974 11.752 10.987 1.4333 0.5227 0.2977 33426TIP3 H261788 11.968 11.627 10.902 1.2996 -0.5091 1.7730 33427TIP3 OH261789 6.800 2.347 1.381 0.4017 -0.0528 -0.7044 33427TIP3 H161790 6.818 2.387 1.296 0.1957 -1.0491 -1.2291 33427TIP3 H261791 6.820 2.255 1.370 -0.1200 -0.2951 0.1807 33428TIP3 OH261792 2.935 0.240 6.981 -0.0260 -0.0359 -0.5060 33428TIP3 H161793 2.936 0.213 7.073 0.9823 0.9267 -0.2227 33428TIP3 H261794 2.949 0.158 6.933 -0.9019 -0.6022 0.1666 33429TIP3 OH261795 6.897 10.196 8.228 0.3239 -0.6816 -0.1373 33429TIP3 H161796 6.987 10.216 8.200 0.1884 -0.6886 -0.5986 33429TIP3 H261797 6.871 10.270 8.282 -0.1790 0.4480 -1.8206 33430TIP3 OH261798 2.812 5.789 1.750 -0.0700 -0.0270 0.0846 33430TIP3 H161799 2.756 5.857 1.713 1.7804 1.0651 -0.8211 33430TIP3 H261800 2.819 5.812 1.843 -0.0762 0.5763 -0.0592 33431TIP3 OH261801 9.068 3.617 3.094 -0.1206 0.1093 0.5982 33431TIP3 H161802 9.034 3.545 3.041 2.3887 -3.5006 3.4163 33431TIP3 H261803 9.149 3.642 3.050 -0.2846 0.2696 0.3810 33432TIP3 OH261804 10.919 2.417 8.523 -0.3101 -0.3263 0.3791 33432TIP3 H161805 10.857 2.352 8.490 -0.8075 -0.9385 2.3665 33432TIP3 H261806 10.883 2.444 8.608 1.5816 0.0864 1.1088 33433TIP3 OH261807 7.795 2.030 0.259 -0.1069 -0.9227 0.0189 33433TIP3 H161808 7.743 2.010 0.181 -3.0052 0.6048 1.4190 33433TIP3 H261809 7.842 2.110 0.237 -0.4650 -0.8155 -0.3565 33434TIP3 OH261810 2.116 8.394 3.289 -0.2024 -0.5545 -0.3939 33434TIP3 H161811 2.149 8.437 3.367 -0.6841 0.6058 -0.8036 33434TIP3 H261812 2.021 8.411 3.291 -0.6324 -2.7130 0.0953 33435TIP3 OH261813 4.968 9.407 9.581 -0.0147 0.2277 0.0704 33435TIP3 H161814 4.903 9.456 9.631 -1.0130 -1.2488 0.2622 33435TIP3 H261815 4.922 9.379 9.502 1.8674 3.6877 -2.5743 33436TIP3 OH261816 6.784 10.291 3.886 -0.4606 0.2980 -0.0058 33436TIP3 H161817 6.713 10.320 3.829 0.0425 1.1790 -0.2091 33436TIP3 H261818 6.776 10.345 3.964 0.3020 0.7908 -0.2543 33437TIP3 OH261819 1.217 5.532 2.811 -0.2888 -0.0907 -0.0742 33437TIP3 H161820 1.135 5.576 2.790 -0.5589 -0.8132 -0.5663 33437TIP3 H261821 1.217 5.453 2.756 0.6122 -0.2294 0.1083 33438TIP3 OH261822 2.695 2.254 1.389 0.1428 -0.1815 0.3748 33438TIP3 H161823 2.715 2.172 1.345 -1.3407 -0.8530 0.8735 33438TIP3 H261824 2.633 2.299 1.331 -0.1846 -0.1052 0.7730 33439TIP3 OH261825 5.228 1.705 9.963 0.4266 0.2094 -0.0302 33439TIP3 H161826 5.323 1.693 9.961 0.4573 -0.2596 1.8533 33439TIP3 H261827 5.211 1.739 10.051 -0.8370 3.4931 -1.4226 33440TIP3 OH261828 11.930 4.275 0.935 0.4027 -0.1527 -0.2714 33440TIP3 H161829 12.005 4.314 0.889 -0.5359 0.6530 -1.1638 33440TIP3 H261830 11.916 4.333 1.010 0.5462 -0.2005 -0.2060 33441TIP3 OH261831 11.416 11.120 1.224 -0.0731 -0.1862 -0.6284 33441TIP3 H161832 11.464 11.191 1.268 -0.8086 -0.2209 0.2580 33441TIP3 H261833 11.325 11.132 1.251 -0.2295 -1.4060 -0.5535 33442TIP3 OH261834 11.026 2.272 2.733 -0.1956 0.1184 -0.8026 33442TIP3 H161835 11.009 2.185 2.768 -1.2890 0.2619 -0.9479 33442TIP3 H261836 11.056 2.323 2.809 -0.0536 -0.2441 -0.6131 33443TIP3 OH261837 3.902 0.186 3.379 -0.5352 -0.4309 0.3285 33443TIP3 H161838 3.824 0.157 3.427 -0.5861 0.1184 0.5892 33443TIP3 H261839 3.899 0.137 3.297 -2.0331 0.7328 -0.3602 33444TIP3 OH261840 2.052 11.686 6.979 -0.0475 0.1983 -0.1742 33444TIP3 H161841 2.029 11.651 6.893 -0.6776 0.4816 -0.1321 33444TIP3 H261842 2.134 11.733 6.965 0.3015 -0.4771 -0.4308 33445TIP3 OH261843 1.815 1.679 3.811 0.7396 0.5108 -0.3435 33445TIP3 H161844 1.726 1.658 3.838 0.9333 -0.2467 -0.2722 33445TIP3 H261845 1.871 1.633 3.873 1.2195 -2.3606 -2.6780 33446TIP3 OH261846 11.615 0.802 10.495 -0.0122 -0.3225 -0.9066 33446TIP3 H161847 11.557 0.754 10.553 0.7599 -1.6365 -1.1759 33446TIP3 H261848 11.690 0.826 10.549 -0.3310 0.4875 -0.8076 33447TIP3 OH261849 11.192 3.851 0.895 0.4578 -0.3958 0.4906 33447TIP3 H161850 11.243 3.873 0.973 0.3610 -0.2479 0.5125 33447TIP3 H261851 11.257 3.844 0.825 0.4277 0.5546 0.3580 33448TIP3 OH261852 7.389 4.801 8.095 -0.1353 0.3805 -0.1744 33448TIP3 H161853 7.443 4.841 8.163 1.4933 -0.9215 -0.6186 33448TIP3 H261854 7.303 4.789 8.135 0.4124 0.8513 1.1850 33449TIP3 OH261855 1.512 6.246 3.472 0.3214 -0.1051 0.2805 33449TIP3 H161856 1.570 6.243 3.547 -0.5678 2.1790 1.1591 33449TIP3 H261857 1.466 6.330 3.481 -1.0304 -0.5355 -1.9016 33450TIP3 OH261858 0.220 9.902 8.407 0.2436 -0.1462 -0.2288 33450TIP3 H161859 0.170 9.826 8.378 -0.6552 0.0530 0.7080 33450TIP3 H261860 0.216 9.963 8.334 1.4845 -1.2164 -1.2228 33451TIP3 OH261861 8.606 8.884 9.604 -0.0097 0.5755 -0.5302 33451TIP3 H161862 8.676 8.827 9.637 0.2692 1.2103 -0.0221 33451TIP3 H261863 8.528 8.829 9.608 0.5111 -0.2806 -1.4871 33452TIP3 OH261864 4.907 0.395 10.850 0.3442 -0.0260 0.2956 33452TIP3 H161865 4.929 0.487 10.843 3.8337 -0.8345 -1.3491 33452TIP3 H261866 4.898 0.365 10.759 0.3220 -1.5209 0.7586 33453TIP3 OH261867 0.632 6.472 9.034 -0.3670 -0.4987 0.5606 33453TIP3 H161868 0.605 6.394 9.083 -4.0673 0.4576 0.3204 33453TIP3 H261869 0.637 6.541 9.099 0.4784 -0.3968 0.4013 33454TIP3 OH261870 1.418 11.208 7.609 -0.3239 -0.0228 -0.5412 33454TIP3 H161871 1.332 11.200 7.651 0.2660 0.9057 0.9330 33454TIP3 H261872 1.444 11.298 7.626 1.6298 -0.7275 0.4741 33455TIP3 OH261873 10.609 9.576 2.205 -0.2902 -0.3105 -0.3193 33455TIP3 H161874 10.581 9.498 2.156 1.5651 -0.5263 -1.1013 33455TIP3 H261875 10.639 9.637 2.138 0.5190 0.1375 0.4345 33456TIP3 OH261876 3.720 0.248 7.824 0.2345 0.6767 -0.2895 33456TIP3 H161877 3.744 0.160 7.852 -0.3172 1.3419 2.6689 33456TIP3 H261878 3.715 0.243 7.729 3.2339 -1.6782 -0.4699 33457TIP3 OH261879 9.049 11.229 1.471 0.5499 -0.5555 0.3090 33457TIP3 H161880 9.116 11.166 1.444 0.2213 -0.2573 -1.3603 33457TIP3 H261881 9.095 11.313 1.474 0.2384 -0.2843 -1.2144 33458TIP3 OH261882 4.301 5.130 4.998 -0.4800 -0.2546 -0.2439 33458TIP3 H161883 4.349 5.156 5.077 0.7421 -1.5181 -0.5343 33458TIP3 H261884 4.230 5.194 4.991 1.2546 1.8169 0.0954 33459TIP3 OH261885 8.578 11.100 7.900 -0.0434 0.0529 -0.2930 33459TIP3 H161886 8.548 11.027 7.954 1.0440 0.0892 0.3957 33459TIP3 H261887 8.639 11.060 7.838 0.3586 0.3309 -0.0807 33460TIP3 OH261888 0.723 0.357 2.153 -0.3552 0.5014 -0.0753 33460TIP3 H161889 0.692 0.293 2.217 1.1245 -0.7086 -0.5027 33460TIP3 H261890 0.695 0.441 2.187 0.8846 -0.0394 2.5224 33461TIP3 OH261891 4.292 8.186 9.821 -0.1917 0.2099 0.4452 33461TIP3 H161892 4.270 8.093 9.818 0.7961 -0.0325 0.5695 33461TIP3 H261893 4.384 8.189 9.846 0.2096 1.1684 -1.0002 33462TIP3 OH261894 6.283 0.976 8.082 0.0339 0.2132 0.4037 33462TIP3 H161895 6.231 0.989 8.003 2.0357 -0.7237 -1.1570 33462TIP3 H261896 6.373 0.964 8.051 0.5962 -2.4982 2.6377 33463TIP3 OH261897 10.359 8.599 1.965 -0.5004 -0.4358 -0.2582 33463TIP3 H161898 10.372 8.662 1.894 -0.2828 1.0588 1.0579 33463TIP3 H261899 10.277 8.627 2.006 0.0456 -0.4612 0.8790 33464TIP3 OH261900 4.808 11.513 9.201 -0.3412 -0.0576 -0.2616 33464TIP3 H161901 4.839 11.473 9.283 -0.6802 2.8918 1.4473 33464TIP3 H261902 4.883 11.560 9.167 -0.8720 0.8228 -0.2473 33465TIP3 OH261903 7.375 11.455 8.488 0.0581 -0.3657 0.2502 33465TIP3 H161904 7.414 11.457 8.401 -1.7648 0.3134 -0.6049 33465TIP3 H261905 7.414 11.529 8.534 -0.2937 0.3785 -0.6233 33466TIP3 OH261906 6.931 0.211 0.426 -0.4701 -0.8364 0.0894 33466TIP3 H161907 7.012 0.160 0.422 -0.2488 -0.4811 -0.0677 33466TIP3 H261908 6.940 0.265 0.505 0.0976 0.2512 -0.6789 33467TIP3 OH261909 9.719 6.254 8.427 -0.3202 -0.2961 -0.1854 33467TIP3 H161910 9.720 6.348 8.442 0.4237 -0.3098 -0.1319 33467TIP3 H261911 9.801 6.236 8.380 -0.4449 -0.9176 -0.1749 33468TIP3 OH261912 8.293 1.117 0.109 -0.0671 -0.3834 -0.0396 33468TIP3 H161913 8.294 1.205 0.073 -1.8732 -0.2438 0.1523 33468TIP3 H261914 8.337 1.063 0.043 -0.8313 0.3250 -1.1621 33469TIP3 OH261915 1.650 7.413 1.059 -0.2628 0.2513 0.1167 33469TIP3 H161916 1.666 7.330 1.103 -1.3423 0.9220 1.8709 33469TIP3 H261917 1.727 7.466 1.080 0.4968 -0.3140 -1.1282 33470TIP3 OH261918 3.689 3.148 3.345 0.3785 -0.0527 0.2518 33470TIP3 H161919 3.750 3.098 3.399 0.8202 0.0947 -0.1141 33470TIP3 H261920 3.609 3.152 3.398 0.2946 -1.2533 0.2431 33471TIP3 OH261921 3.880 9.923 0.858 0.1547 0.0594 0.1839 33471TIP3 H161922 3.917 10.007 0.829 1.0796 0.2506 1.8130 33471TIP3 H261923 3.921 9.906 0.943 -2.6068 -0.3302 1.5563 33472TIP3 OH261924 1.245 3.596 0.392 0.2714 0.1947 -0.3241 33472TIP3 H161925 1.197 3.513 0.400 1.2130 -0.3756 -0.4300 33472TIP3 H261926 1.316 3.576 0.332 3.1621 -0.1978 2.9417 33473TIP3 OH261927 10.528 10.354 2.811 0.0149 0.5235 -0.0405 33473TIP3 H161928 10.532 10.288 2.880 1.5982 0.7470 0.1159 33473TIP3 H261929 10.479 10.427 2.850 0.9620 0.6773 0.8824 33474TIP3 OH261930 0.159 2.815 8.738 0.1368 -0.1647 0.3609 33474TIP3 H161931 0.122 2.804 8.650 -0.2778 1.5194 0.2877 33474TIP3 H261932 0.085 2.845 8.791 0.7252 0.3244 0.9146 33475TIP3 OH261933 0.489 5.970 3.355 0.3544 0.1579 0.4792 33475TIP3 H161934 0.536 5.958 3.437 1.5072 -0.2056 -0.2101 33475TIP3 H261935 0.521 6.053 3.320 -1.9614 1.5881 1.5460 33476TIP3 OH261936 4.424 4.449 4.440 0.1935 0.0891 0.4182 33476TIP3 H161937 4.448 4.376 4.383 2.7777 1.2849 -0.1815 33476TIP3 H261938 4.474 4.433 4.521 2.2501 1.9968 -0.3742 33477TIP3 OH261939 4.373 8.457 9.133 -0.6048 0.0422 0.0840 33477TIP3 H161940 4.441 8.523 9.121 -0.2440 -0.6134 -1.7615 33477TIP3 H261941 4.308 8.499 9.190 0.9730 0.9299 1.3278 33478TIP3 OH261942 11.799 9.914 1.861 -0.8967 0.6549 -0.5544 33478TIP3 H161943 11.740 9.839 1.860 0.5690 -0.5494 -0.3190 33478TIP3 H261944 11.783 9.955 1.947 -0.5728 -0.3398 -0.0069 33479TIP3 OH261945 9.838 11.197 8.926 -0.2802 0.1116 0.0380 33479TIP3 H161946 9.866 11.272 8.873 -0.0443 -0.1692 -0.2436 33479TIP3 H261947 9.746 11.213 8.944 0.0216 0.9874 0.8622 33480TIP3 OH261948 1.729 7.653 1.418 0.1263 0.3910 -0.0293 33480TIP3 H161949 1.790 7.623 1.486 1.5450 2.3548 -0.3784 33480TIP3 H261950 1.745 7.595 1.344 0.2022 -0.3018 0.5174 33481TIP3 OH261951 1.773 7.589 8.123 -0.1641 0.6923 -0.6719 33481TIP3 H161952 1.690 7.546 8.100 0.5495 -1.5691 0.7244 33481TIP3 H261953 1.809 7.536 8.193 0.4802 4.0167 1.7510 33482TIP3 OH261954 10.123 7.876 9.548 -0.4359 -0.6360 0.2586 33482TIP3 H161955 10.122 7.921 9.632 -0.0981 0.8296 -0.4967 33482TIP3 H261956 10.069 7.798 9.562 0.4212 -0.9327 2.0912 33483TIP3 OH261957 7.762 4.265 8.415 0.2805 0.2535 0.7003 33483TIP3 H161958 7.746 4.205 8.487 -0.3807 2.5827 2.6479 33483TIP3 H261959 7.675 4.290 8.384 0.5523 -0.2092 -0.4871 33484TIP3 OH261960 6.177 2.703 10.973 0.2707 -0.7431 0.4368 33484TIP3 H161961 6.166 2.748 11.057 1.3138 -0.9645 0.7023 33484TIP3 H261962 6.088 2.685 10.943 -0.2380 1.8347 0.1418 33485TIP3 OH261963 4.793 10.159 3.052 0.2887 -0.4250 0.2420 33485TIP3 H161964 4.858 10.102 3.010 -0.2718 -0.6332 -0.3476 33485TIP3 H261965 4.709 10.122 3.027 -0.0693 -0.1038 0.9355 33486TIP3 OH261966 2.294 9.915 0.912 0.0201 -0.5282 -0.2442 33486TIP3 H161967 2.315 10.006 0.890 1.3020 -0.3368 1.5789 33486TIP3 H261968 2.199 9.911 0.906 -0.0306 0.8004 -0.7805 33487TIP3 OH261969 12.005 6.567 1.991 0.3729 -0.1620 1.0817 33487TIP3 H161970 11.969 6.655 1.976 -0.3672 -0.6972 -0.5401 33487TIP3 H261971 11.946 6.527 2.054 -1.1824 -0.5428 -0.5202 33488TIP3 OH261972 0.071 1.411 10.996 0.1352 -0.1699 -0.0878 33488TIP3 H161973 12.163 1.355 11.004 0.2012 -0.1138 1.0457 33488TIP3 H261974 0.035 1.500 10.987 0.0257 0.1481 2.6789 33489TIP3 OH261975 3.163 6.184 3.317 0.3648 -0.2784 0.0966 33489TIP3 H161976 3.211 6.105 3.293 -1.9367 -1.0610 -2.4075 33489TIP3 H261977 3.109 6.157 3.392 -0.0950 -1.0002 -0.4765 33490TIP3 OH261978 5.284 6.775 3.380 0.1677 0.6927 -0.5415 33490TIP3 H161979 5.242 6.762 3.295 -0.3548 -0.1794 -0.1703 33490TIP3 H261980 5.314 6.866 3.379 -2.4040 1.6393 -0.5741 33491TIP3 OH261981 1.939 10.842 9.846 -0.0565 -0.6515 -0.2941 33491TIP3 H161982 1.881 10.772 9.875 -1.6533 0.0471 -1.6790 33491TIP3 H261983 1.916 10.917 9.900 0.1549 -0.6047 -0.2677 33492TIP3 OH261984 3.286 8.887 0.016 0.3572 -0.0118 -0.5782 33492TIP3 H161985 3.302 8.968 11.035 0.4339 -0.0674 -0.6458 33492TIP3 H261986 3.319 8.817 11.026 -3.1977 -0.4753 -2.3050 33493TIP3 OH261987 6.069 0.351 9.238 -0.9163 0.5253 0.6228 33493TIP3 H161988 6.127 0.324 9.309 -0.6149 1.3745 0.7014 33493TIP3 H261989 5.982 0.322 9.266 -0.7076 0.2951 1.0441 33494TIP3 OH261990 9.204 10.409 10.367 0.3423 -0.1029 -0.5630 33494TIP3 H161991 9.298 10.426 10.359 0.5937 -1.8459 -2.3195 33494TIP3 H261992 9.165 10.494 10.387 2.1972 0.8441 -0.7823 33495TIP3 OH261993 6.435 4.464 3.117 0.2742 -0.8591 0.1439 33495TIP3 H161994 6.513 4.497 3.163 0.0303 0.6998 -0.5334 33495TIP3 H261995 6.420 4.526 3.047 -0.0984 -2.5371 -1.3393 33496TIP3 OH261996 0.791 3.603 1.129 0.5536 0.1531 0.3421 33496TIP3 H161997 0.864 3.541 1.133 0.2286 -0.2145 0.6794 33496TIP3 H261998 0.722 3.562 1.181 0.6917 1.2830 1.4632 33497TIP3 OH261999 7.604 3.873 1.857 0.0399 -0.0281 -0.0875 33497TIP3 H162000 7.610 3.797 1.799 -0.0284 -0.7604 0.8386 33497TIP3 H262001 7.542 3.932 1.813 -0.0951 -0.6148 -0.7004 33498TIP3 OH262002 5.347 10.757 10.095 0.6665 0.3433 0.3450 33498TIP3 H162003 5.337 10.667 10.126 0.0497 0.8679 1.7983 33498TIP3 H262004 5.315 10.756 10.005 -0.2510 -0.7040 0.6682 33499TIP3 OH262005 4.052 2.125 10.454 0.1089 0.2235 0.3634 33499TIP3 H162006 4.108 2.055 10.486 2.2659 0.1342 -3.0430 33499TIP3 H262007 4.086 2.205 10.494 0.9100 -0.1394 0.4122 33500TIP3 OH262008 1.796 5.517 1.395 -0.0918 -0.1273 0.2633 33500TIP3 H162009 1.825 5.524 1.486 0.9922 -0.2664 -0.0557 33500TIP3 H262010 1.805 5.605 1.360 2.3370 -0.5948 -0.4984 33501TIP3 OH262011 5.854 7.379 10.042 0.6953 -0.1478 0.0356 33501TIP3 H162012 5.844 7.436 10.119 -0.2498 -0.6731 0.3169 33501TIP3 H262013 5.925 7.320 10.065 1.8104 1.0130 -0.3267 33502TIP3 OH262014 2.222 9.386 9.918 0.0047 0.7450 -0.2604 33502TIP3 H162015 2.216 9.354 10.008 1.6204 1.6038 0.1822 33502TIP3 H262016 2.147 9.444 9.908 0.6596 1.8655 1.0683 33503TIP3 OH262017 11.965 10.655 9.524 0.6858 -0.5955 0.0102 33503TIP3 H162018 12.041 10.708 9.547 0.4793 -0.2488 -0.0911 33503TIP3 H262019 11.907 10.715 9.477 0.6945 -1.0511 -0.6099 33504TIP3 OH262020 10.039 2.013 1.994 0.2501 0.5717 -0.3444 33504TIP3 H162021 10.097 2.078 1.956 -0.0973 1.6580 0.9332 33504TIP3 H262022 9.952 2.037 1.963 0.3909 -0.9622 -2.1296 33505TIP3 OH262023 3.331 0.517 2.879 0.5057 -0.0448 -0.7604 33505TIP3 H162024 3.348 0.593 2.824 0.8625 0.4829 0.0459 33505TIP3 H262025 3.283 0.457 2.824 -0.2886 1.0091 -1.2495 33506TIP3 OH262026 8.824 0.525 9.663 -0.1384 0.1945 -0.1618 33506TIP3 H162027 8.762 0.461 9.628 -0.8825 1.0931 -0.5320 33506TIP3 H262028 8.873 0.477 9.730 -2.1468 -0.1967 1.1156 33507TIP3 OH262029 3.415 10.783 7.193 0.0663 -0.6459 -0.0278 33507TIP3 H162030 3.423 10.871 7.231 -3.0452 -0.1214 -0.3149 33507TIP3 H262031 3.398 10.799 7.100 -1.4496 -1.4583 0.0799 33508TIP3 OH262032 3.216 5.804 1.968 0.3942 0.4368 0.4176 33508TIP3 H162033 3.203 5.743 1.896 -0.3618 0.6316 0.3854 33508TIP3 H262034 3.172 5.764 2.043 -2.8498 2.2629 -0.2940 33509TIP3 OH262035 4.629 4.334 2.365 0.0325 -0.0604 0.1624 33509TIP3 H162036 4.581 4.414 2.341 -1.1961 -0.8912 -0.2811 33509TIP3 H262037 4.561 4.276 2.399 0.9990 -0.7217 0.9875 33510TIP3 OH262038 11.750 11.146 3.323 0.3990 0.1276 0.7945 33510TIP3 H162039 11.668 11.104 3.348 0.1733 -0.3099 -0.5936 33510TIP3 H262040 11.725 11.236 3.302 0.5702 0.4638 1.9387 33511TIP3 OH262041 11.691 2.238 9.889 0.3535 -0.1358 -0.2733 33511TIP3 H162042 11.618 2.291 9.857 -0.6853 -0.4574 1.4168 33511TIP3 H262043 11.675 2.230 9.983 2.6220 -0.1767 0.1694 33512TIP3 OH262044 6.610 0.112 2.382 -0.1523 -0.9102 -0.2152 33512TIP3 H162045 6.567 0.121 2.297 -0.2866 -1.4494 -0.2061 33512TIP3 H262046 6.676 0.044 2.368 0.0059 -0.8132 0.0447 33513TIP3 OH262047 10.983 4.156 1.410 0.2328 0.1482 -0.3208 33513TIP3 H162048 10.899 4.177 1.451 0.2381 -0.5887 0.0862 33513TIP3 H262049 10.961 4.139 1.318 -0.2654 -1.2097 0.0251 33514TIP3 OH262050 0.758 1.351 0.391 -0.4909 0.3201 -0.1654 33514TIP3 H162051 0.779 1.416 0.324 0.7101 1.1973 0.9932 33514TIP3 H262052 0.776 1.266 0.350 1.9292 0.8969 -0.4604 33515TIP3 OH262053 2.101 10.038 1.996 -0.0433 0.0406 -0.0369 33515TIP3 H162054 2.195 10.047 2.008 0.2362 -0.5213 -1.6388 33515TIP3 H262055 2.074 9.978 2.066 0.9404 -0.4874 -0.0903 33516TIP3 OH262056 8.604 0.237 8.849 -0.3435 -0.0394 0.2334 33516TIP3 H162057 8.614 0.314 8.905 0.3886 -1.9796 2.9270 33516TIP3 H262058 8.528 0.191 8.884 1.8686 -2.8587 1.7886 33517TIP3 OH262059 8.731 7.435 1.792 -0.1207 -0.1379 0.4281 33517TIP3 H162060 8.733 7.529 1.805 1.0772 0.0732 -0.9633 33517TIP3 H262061 8.798 7.400 1.852 -1.0616 -0.2034 1.4625 33518TIP3 OH262062 5.744 4.633 1.257 -0.6063 0.3781 -0.2634 33518TIP3 H162063 5.778 4.545 1.242 -3.0050 -1.3189 2.9996 33518TIP3 H262064 5.789 4.664 1.335 -2.3485 0.4157 0.7878 33519TIP3 OH262065 0.064 3.578 9.726 -0.4348 -0.2393 0.7610 33519TIP3 H162066 0.111 3.566 9.809 1.1120 1.3147 0.1663 33519TIP3 H262067 0.004 3.650 9.743 0.4185 0.5950 0.3707 33520TIP3 OH262068 7.475 8.719 10.903 0.3023 -0.3580 -0.2106 33520TIP3 H162069 7.521 8.740 10.984 -1.1955 1.4227 0.2544 33520TIP3 H262070 7.513 8.636 10.874 0.7303 -1.1542 2.3996 33521TIP3 OH262071 9.588 5.052 8.718 0.5138 0.1973 0.2993 33521TIP3 H162072 9.640 5.011 8.788 0.5771 -0.9033 -0.3697 33521TIP3 H262073 9.638 5.035 8.638 -0.4366 -0.1114 -0.2418 33522TIP3 OH262074 8.241 1.752 7.557 0.6986 0.1223 0.5675 33522TIP3 H162075 8.268 1.701 7.481 -0.3317 -0.9441 0.8912 33522TIP3 H262076 8.244 1.691 7.630 -0.1661 0.6132 1.0413 33523TIP3 OH262077 10.895 7.778 1.229 0.0170 -0.5307 -0.2039 33523TIP3 H162078 10.867 7.865 1.200 -1.2066 -0.6415 0.5867 33523TIP3 H262079 10.842 7.717 1.178 0.1591 -0.7974 -0.0374 33524TIP3 OH262080 3.102 1.853 2.042 0.1734 0.4742 -0.3995 33524TIP3 H162081 3.010 1.827 2.050 0.8212 -1.5506 2.0122 33524TIP3 H262082 3.105 1.942 2.075 -0.5758 -0.4906 2.5716 33525TIP3 OH262083 11.843 0.585 9.705 -0.0360 -0.2276 -0.0230 33525TIP3 H162084 11.922 0.533 9.720 1.2420 1.6328 0.0313 33525TIP3 H262085 11.873 0.676 9.709 -2.0969 0.5313 -0.5513 33526TIP3 OH262086 6.129 0.234 10.773 -0.6256 -0.1537 -0.1836 33526TIP3 H162087 6.219 0.246 10.803 -0.6872 -0.5472 0.1725 33526TIP3 H262088 6.077 0.293 10.828 -0.7604 -1.0060 0.6215 33527TIP3 OH262089 0.617 2.030 9.796 0.6607 0.5893 -0.2178 33527TIP3 H162090 0.646 1.953 9.846 1.0819 0.9797 0.1499 33527TIP3 H262091 0.698 2.070 9.764 0.4640 1.0340 -0.1746 33528TIP3 OH262092 7.091 8.142 10.807 -0.7525 -0.1294 0.1332 33528TIP3 H162093 7.049 8.214 10.759 -2.6119 -1.1058 0.1911 33528TIP3 H262094 7.120 8.082 10.738 -1.7594 -0.6451 0.1349 33529TIP3 OH262095 4.527 2.542 10.040 -0.2867 0.3227 -0.0337 33529TIP3 H162096 4.456 2.544 9.975 -0.5798 2.0436 0.2795 33529TIP3 H262097 4.605 2.571 9.991 0.6705 -3.0889 -0.7882 33530TIP3 OH262098 10.040 3.819 7.502 0.2080 -0.1665 0.2667 33530TIP3 H162099 10.134 3.802 7.490 0.2909 -0.2255 0.9744 33530TIP3 H262100 10.014 3.867 7.423 0.4470 -1.6777 -0.7648 33531TIP3 OH262101 0.130 11.322 2.354 0.9417 0.0644 -0.3215 33531TIP3 H162102 0.056 11.382 2.364 1.1813 0.3830 -0.4251 33531TIP3 H262103 0.202 11.378 2.327 1.2226 -0.2443 -0.2196 33532TIP3 OH262104 10.544 6.533 10.893 -0.6161 -0.2819 -0.3130 33532TIP3 H162105 10.544 6.619 10.936 -2.0329 0.5498 -1.8489 33532TIP3 H262106 10.458 6.527 10.853 -0.3346 -2.2200 -0.7047 33533TIP3 OH262107 11.873 8.746 6.815 0.7005 -0.8110 -0.0439 33533TIP3 H162108 11.823 8.670 6.842 1.2285 -0.8002 1.0316 33533TIP3 H262109 11.952 8.744 6.870 -0.3302 1.7754 1.7979 33534TIP3 OH262110 2.082 7.650 9.537 -0.2489 0.1191 -0.0435 33534TIP3 H162111 2.055 7.649 9.446 -0.1503 -0.9006 -0.0763 33534TIP3 H262112 2.031 7.720 9.578 1.0262 1.8280 -1.2647 33535TIP3 OH262113 1.100 9.695 2.740 0.0201 0.7582 0.3201 33535TIP3 H162114 1.119 9.669 2.831 -1.0207 1.2863 0.7007 33535TIP3 H262115 1.063 9.616 2.700 -0.1327 0.7166 0.5426 33536TIP3 OH262116 5.887 8.893 8.521 0.0934 0.5721 0.4425 33536TIP3 H162117 5.885 8.967 8.581 0.3320 0.4259 0.6310 33536TIP3 H262118 5.825 8.830 8.558 1.6074 -0.3157 1.5847 33537TIP3 OH262119 2.642 5.704 1.096 -0.2700 -0.3008 -0.5132 33537TIP3 H162120 2.684 5.666 1.019 0.1566 -2.7620 0.8392 33537TIP3 H262121 2.709 5.762 1.133 -0.1215 0.1298 -1.4131 33538TIP3 OH262122 8.688 4.333 9.398 0.0002 0.1384 0.2796 33538TIP3 H162123 8.629 4.404 9.420 -1.7410 -1.7049 2.0177 33538TIP3 H262124 8.774 4.362 9.429 0.1139 2.7896 -2.1151 33539TIP3 OH262125 10.419 4.666 8.232 -0.0762 0.2790 -0.1566 33539TIP3 H162126 10.473 4.608 8.178 -0.8072 0.6298 -1.3062 33539TIP3 H262127 10.402 4.616 8.311 1.2700 -0.1370 -0.1015 33540TIP3 OH262128 0.185 5.886 7.965 -0.3293 -0.2274 0.3898 33540TIP3 H162129 0.111 5.858 7.912 -0.0055 -2.3611 0.9742 33540TIP3 H262130 0.157 5.868 8.055 -0.7352 2.9946 1.0388 33541TIP3 OH262131 2.791 5.050 0.619 0.0913 0.3621 0.3602 33541TIP3 H162132 2.856 4.988 0.652 0.4024 0.1298 -0.6770 33541TIP3 H262133 2.751 5.006 0.545 -1.2206 0.5332 0.9412 33542TIP3 OH262134 1.381 4.628 10.407 -0.2098 0.1144 -0.0159 33542TIP3 H162135 1.339 4.681 10.475 -1.6623 1.5441 -1.9109 33542TIP3 H262136 1.333 4.545 10.408 1.3164 -0.8242 2.1913 33543TIP3 OH262137 2.183 11.174 0.825 0.0645 0.5437 -0.0042 33543TIP3 H162138 2.199 11.223 0.906 -0.9229 -0.2083 0.6747 33543TIP3 H262139 2.098 11.205 0.795 -0.0844 0.0062 -0.1428 33544TIP3 OH262140 9.698 1.968 0.391 -0.0505 -0.5306 0.0912 33544TIP3 H162141 9.701 2.000 0.301 1.0717 -0.6278 0.0748 33544TIP3 H262142 9.686 1.873 0.383 1.7296 -0.7835 -0.0407 33545TIP3 OH262143 11.754 12.158 9.699 0.0438 -0.2819 0.1639 33545TIP3 H162144 11.698 0.067 9.700 0.5359 0.1158 -0.9843 33545TIP3 H262145 11.830 0.015 9.753 0.9418 0.6539 -1.4553 33546TIP3 OH262146 6.742 4.059 0.903 0.5157 -0.3636 0.3618 33546TIP3 H162147 6.775 3.974 0.871 0.0531 -0.8835 1.2365 33546TIP3 H262148 6.685 4.037 0.976 -1.2768 0.5564 -0.6809 33547TIP3 OH262149 9.210 10.026 8.646 -0.2204 0.2565 -0.2717 33547TIP3 H162150 9.239 10.056 8.732 0.1252 -1.8427 0.4144 33547TIP3 H262151 9.218 10.103 8.589 2.2645 1.0165 0.9406 33548TIP3 OH262152 2.328 11.447 6.951 -0.6739 -0.2503 -0.0378 33548TIP3 H162153 2.298 11.466 6.862 -1.1053 0.0361 0.1632 33548TIP3 H262154 2.266 11.494 7.007 -0.7981 -0.9644 0.4304 33549TIP3 OH262155 7.961 3.661 7.771 0.1939 -0.3315 0.2320 33549TIP3 H162156 7.871 3.671 7.800 -0.9052 0.2450 -2.9694 33549TIP3 H262157 7.991 3.751 7.756 1.1955 -0.5430 0.8461 33550TIP3 OH262158 0.894 3.223 0.706 -0.2388 -0.2823 -0.3579 33550TIP3 H162159 0.848 3.140 0.691 0.8027 -0.6066 -1.9969 33550TIP3 H262160 0.961 3.202 0.771 -0.1140 -0.6860 -0.6127 33551TIP3 OH262161 9.514 2.242 3.217 0.1984 0.3778 0.2499 33551TIP3 H162162 9.562 2.311 3.172 -0.9275 1.1120 0.1314 33551TIP3 H262163 9.488 2.181 3.148 -2.4120 2.0263 -0.3527 33552TIP3 OH262164 4.966 9.361 8.642 0.1793 -0.1807 0.1767 33552TIP3 H162165 4.991 9.363 8.549 -1.2749 0.6364 -0.2115 33552TIP3 H262166 4.920 9.278 8.653 1.1153 -0.6879 0.3968 33553TIP3 OH262167 3.360 4.137 1.460 0.3079 -0.0552 0.4010 33553TIP3 H162168 3.350 4.062 1.401 -0.2962 0.9273 -0.8060 33553TIP3 H262169 3.285 4.193 1.440 1.2016 1.2784 0.6582 33554TIP3 OH262170 11.790 4.102 8.235 -0.1047 0.0640 0.2919 33554TIP3 H162171 11.707 4.062 8.262 -0.9475 0.4398 -1.5682 33554TIP3 H262172 11.770 4.144 8.151 1.6002 1.4988 0.5503 33555TIP3 OH262173 7.185 2.882 10.511 0.0650 -0.6929 0.0375 33555TIP3 H162174 7.213 2.852 10.598 1.7347 1.6862 0.4269 33555TIP3 H262175 7.250 2.844 10.452 2.3208 1.9598 0.5560 33556TIP3 OH262176 6.096 6.619 2.372 -1.0607 0.0059 -0.1704 33556TIP3 H162177 6.088 6.532 2.412 -1.0854 1.0550 2.3036 33556TIP3 H262178 6.188 6.642 2.383 -0.9568 0.1335 -1.2246 33557TIP3 OH262179 1.298 10.947 1.283 0.0600 -0.2206 0.2998 33557TIP3 H162180 1.302 10.968 1.377 1.6269 -0.9107 0.4285 33557TIP3 H262181 1.242 10.870 1.278 0.0654 -0.2567 0.6950 33558TIP3 OH262182 7.429 3.180 8.359 -0.0816 0.0411 0.1196 33558TIP3 H162183 7.494 3.196 8.290 0.9281 0.2054 1.0673 33558TIP3 H262184 7.346 3.173 8.313 0.6415 -0.4448 -1.1713 33559TIP3 OH262185 5.256 3.142 2.897 0.6155 0.8176 -0.2306 33559TIP3 H162186 5.237 3.149 2.804 -0.8623 0.2548 0.0070 33559TIP3 H262187 5.181 3.183 2.941 -0.6830 -2.3216 0.7696 33560TIP3 OH262188 7.181 3.198 0.804 0.3777 -0.0846 0.2004 33560TIP3 H162189 7.138 3.114 0.789 -0.0143 0.3069 -0.9565 33560TIP3 H262190 7.243 3.181 0.875 -0.0638 -1.2139 0.3320 33561TIP3 OH262191 0.518 2.995 10.456 -0.7156 0.1265 -0.2659 33561TIP3 H162192 0.542 3.079 10.495 -1.2583 0.8276 -1.3685 33561TIP3 H262193 0.498 2.938 10.530 1.4844 0.3658 0.5816 33562TIP3 OH262194 8.264 1.989 1.169 0.6531 0.4046 -0.2601 33562TIP3 H162195 8.266 1.950 1.256 1.5050 0.8367 -0.0776 33562TIP3 H262196 8.178 1.964 1.134 0.9453 -1.1606 0.0567 33563TIP3 OH262197 8.342 11.451 1.630 0.2525 -1.0232 -0.3349 33563TIP3 H162198 8.283 11.429 1.558 0.3755 -0.3506 -0.6471 33563TIP3 H262199 8.428 11.421 1.601 0.3498 -0.5051 -0.5880 33564TIP3 OH262200 3.113 7.836 2.329 -0.2447 0.4882 -0.0168 33564TIP3 H162201 3.182 7.780 2.366 -1.4541 -0.8611 0.2729 33564TIP3 H262202 3.160 7.914 2.299 1.2985 -0.0274 0.9104 33565TIP3 OH262203 1.079 0.145 9.834 -0.0625 0.4000 0.3705 33565TIP3 H162204 1.029 0.221 9.805 -1.2891 0.1154 1.6229 33565TIP3 H262205 1.039 0.070 9.789 1.6523 0.5149 -1.4854 33566TIP3 OH262206 6.817 6.243 0.172 -0.5098 -0.5040 -0.2105 33566TIP3 H162207 6.837 6.149 0.172 -0.2055 -0.4457 0.8226 33566TIP3 H262208 6.752 6.254 0.241 -0.1652 0.1247 0.0172 33567TIP3 OH262209 9.265 10.577 1.710 -0.3130 0.2000 -0.1433 33567TIP3 H162210 9.220 10.600 1.629 -4.2973 -0.1479 1.7235 33567TIP3 H262211 9.194 10.550 1.769 2.5750 -1.5965 2.7909 33568TIP3 OH262212 9.983 6.940 8.297 1.0470 -0.0553 0.3588 33568TIP3 H162213 9.993 6.949 8.392 1.0683 1.6915 0.2273 33568TIP3 H262214 10.054 6.881 8.271 1.4850 0.0164 1.3345 33569TIP3 OH262215 7.670 1.816 1.427 -0.5393 0.4540 -0.0620 33569TIP3 H162216 7.732 1.753 1.465 0.8209 1.4200 -0.6076 33569TIP3 H262217 7.653 1.879 1.497 -0.9850 0.1511 0.1097 33570TIP3 OH262218 1.384 1.382 10.845 -0.4199 0.0417 -0.0923 33570TIP3 H162219 1.352 1.427 10.923 -0.3245 1.0474 -0.6160 33570TIP3 H262220 1.412 1.296 10.876 -4.4518 -1.3587 0.3208 33571TIP3 OH262221 4.243 11.454 0.631 -0.0041 0.3596 -0.3994 33571TIP3 H162222 4.283 11.367 0.628 -0.4946 0.1596 -1.5833 33571TIP3 H262223 4.216 11.464 0.722 0.7060 -0.4254 -0.0862 33572TIP3 OH262224 10.122 1.043 0.826 0.0490 -0.1934 -0.0836 33572TIP3 H162225 10.162 1.013 0.907 2.1378 -1.3583 -1.4539 33572TIP3 H262226 10.032 1.008 0.828 0.1038 -0.2967 1.6273 33573TIP3 OH262227 4.966 1.913 1.214 0.0913 -0.0497 0.1617 33573TIP3 H162228 4.950 1.892 1.122 2.0298 0.3597 -0.3255 33573TIP3 H262229 4.973 1.828 1.257 -0.9765 -0.2416 -0.0337 33574TIP3 OH262230 3.550 10.963 0.387 0.0186 -0.1224 0.2197 33574TIP3 H162231 3.631 10.913 0.375 0.2848 0.5058 -0.7034 33574TIP3 H262232 3.499 10.945 0.308 -0.1886 0.4988 0.2084 33575TIP3 OH262233 4.880 5.053 1.608 -0.4494 0.0315 -0.4316 33575TIP3 H162234 4.803 5.047 1.664 0.0739 -0.8268 0.2263 33575TIP3 H262235 4.905 4.962 1.591 0.6417 0.2907 -0.3099 33576TIP3 OH262236 9.464 8.815 8.196 0.5713 0.0747 0.0111 33576TIP3 H162237 9.549 8.783 8.168 0.5279 -1.4299 1.4292 33576TIP3 H262238 9.440 8.758 8.269 -1.2020 1.1005 0.2885 33577TIP3 OH262239 4.652 10.054 7.369 -0.3922 0.1672 0.6908 33577TIP3 H162240 4.573 10.107 7.364 0.3371 1.2713 0.4389 33577TIP3 H262241 4.705 10.082 7.294 1.6925 1.9111 2.6676 33578TIP3 OH262242 11.586 7.874 0.581 -0.5261 -0.2832 0.0659 33578TIP3 H162243 11.670 7.920 0.584 -0.3964 -0.2498 -2.5038 33578TIP3 H262244 11.528 7.927 0.636 0.5016 1.0199 -0.0510 33579TIP3 OH262245 7.580 7.069 1.602 -0.0366 -0.2191 -0.3654 33579TIP3 H162246 7.593 7.113 1.517 0.2357 -0.9082 -0.6882 33579TIP3 H262247 7.663 7.025 1.619 -0.0423 0.0407 0.3373 33580TIP3 OH262248 8.661 1.777 10.877 -0.4057 -0.1919 0.2387 33580TIP3 H162249 8.682 1.869 10.887 -0.5711 -0.0238 -0.8408 33580TIP3 H262250 8.671 1.740 10.965 0.2185 0.7282 0.5640 33581TIP3 OH262251 6.003 4.659 0.429 -0.0674 0.4019 -0.2800 33581TIP3 H162252 5.954 4.607 0.494 2.3693 0.0034 1.3707 33581TIP3 H262253 6.067 4.598 0.393 0.8328 1.4965 -0.5830 33582TIP3 OH262254 1.644 10.709 9.578 0.1260 -0.6015 -0.3012 33582TIP3 H162255 1.686 10.690 9.662 0.6081 -0.3835 -0.4911 33582TIP3 H262256 1.590 10.632 9.561 -1.9529 0.3799 1.4017 33583TIP3 OH262257 9.260 9.159 1.117 0.5181 -0.1716 -0.1356 33583TIP3 H162258 9.213 9.240 1.098 1.3805 0.3276 -0.1638 33583TIP3 H262259 9.331 9.157 1.053 2.0620 0.3616 1.5031 33584TIP3 OH262260 7.264 7.838 8.653 0.0310 0.5028 -0.0027 33584TIP3 H162261 7.247 7.930 8.674 -0.9910 0.2434 0.3434 33584TIP3 H262262 7.188 7.791 8.688 0.7778 -0.5336 0.2501 33585TIP3 OH262263 9.946 4.674 10.931 -0.2770 -0.2080 -0.2815 33585TIP3 H162264 10.016 4.668 10.996 -0.1617 -1.5253 -0.4879 33585TIP3 H262265 9.985 4.724 10.859 -0.6889 2.0131 0.9647 33586TIP3 OH262266 10.226 3.120 8.215 -0.2478 0.0776 -0.1109 33586TIP3 H162267 10.161 3.056 8.246 0.9582 -0.4733 1.3913 33586TIP3 H262268 10.177 3.201 8.205 -0.8174 0.2258 3.0489 33587TIP3 OH262269 6.885 12.028 8.923 0.2730 -0.0985 0.3762 33587TIP3 H162270 6.946 11.975 8.975 2.1988 0.4091 -1.2406 33587TIP3 H262271 6.841 11.965 8.867 1.1731 -0.2342 -0.2031 33588TIP3 OH262272 2.610 11.196 0.404 -0.3369 0.0621 0.2660 33588TIP3 H162273 2.679 11.209 0.469 -0.0680 0.0211 -0.0102 33588TIP3 H262274 2.534 11.169 0.455 0.3102 -1.5570 0.4244 33589TIP3 OH262275 10.973 4.892 3.629 0.2237 0.5976 0.5960 33589TIP3 H162276 10.883 4.881 3.659 1.2207 -0.7739 3.4033 33589TIP3 H262277 10.997 4.980 3.657 1.2898 -0.8004 4.8041 33590TIP3 OH262278 1.308 11.597 10.538 -0.4650 -0.2930 -0.5955 33590TIP3 H162279 1.244 11.593 10.610 0.0552 -1.0622 -0.1658 33590TIP3 H262280 1.381 11.648 10.574 0.0268 -1.1329 -0.3814 33591TIP3 OH262281 0.061 11.380 2.632 -0.0095 -0.1713 0.0948 33591TIP3 H162282 0.098 11.313 2.576 0.9586 0.6057 -0.2095 33591TIP3 H262283 0.042 11.334 2.714 0.5175 -0.8435 -0.1465 33592TIP3 OH262284 1.954 7.655 3.143 -0.5923 0.2529 0.1659 33592TIP3 H162285 1.894 7.723 3.171 -0.1427 0.3801 0.8474 33592TIP3 H262286 1.902 7.575 3.144 -1.2655 0.6421 -1.1561 33593TIP3 OH262287 9.588 10.086 8.671 0.3279 -0.0447 -0.3433 33593TIP3 H162288 9.598 10.041 8.587 0.0167 0.6574 -0.7634 33593TIP3 H262289 9.523 10.034 8.718 -0.4622 0.2800 -1.0547 33594TIP3 OH262290 9.639 6.367 2.777 -0.4663 -0.1274 0.1063 33594TIP3 H162291 9.596 6.351 2.861 -0.6331 1.6014 0.3682 33594TIP3 H262292 9.590 6.313 2.715 -0.2941 -1.4852 1.1057 33595TIP3 OH262293 6.421 8.027 9.516 0.0151 0.2798 -0.0815 33595TIP3 H162294 6.511 8.011 9.544 0.0729 0.2757 -0.2725 33595TIP3 H262295 6.409 8.121 9.527 -0.7362 -0.0287 2.2873 33596TIP3 OH262296 5.750 4.816 10.506 -0.5061 0.0138 0.0561 33596TIP3 H162297 5.663 4.834 10.540 -0.2273 -1.4840 1.7071 33596TIP3 H262298 5.806 4.883 10.546 -0.5728 -0.2969 0.6792 33597TIP3 OH262299 9.949 3.856 2.963 0.6130 0.6085 0.4152 33597TIP3 H162300 9.856 3.857 2.939 0.7575 -0.3935 -0.2606 33597TIP3 H262301 9.957 3.784 3.025 1.2281 -0.4935 -0.8895 33598TIP3 OH262302 3.942 9.859 2.898 -0.0978 0.0287 0.0805 33598TIP3 H162303 3.851 9.889 2.893 0.0725 0.9430 1.7019 33598TIP3 H262304 3.969 9.878 2.988 2.3433 1.7192 -0.8816 33599TIP3 OH262305 7.063 2.280 0.291 0.0844 -0.1157 0.1134 33599TIP3 H162306 7.034 2.251 0.205 1.5402 -1.9727 0.1885 33599TIP3 H262307 7.124 2.351 0.273 1.8852 -1.7485 -0.5923 33600TIP3 OH262308 5.645 3.807 10.935 0.3840 -0.5682 0.1985 33600TIP3 H162309 5.562 3.765 10.913 0.3642 -0.6954 0.5086 33600TIP3 H262310 5.623 3.900 10.948 0.8142 0.0366 -2.8012 33601TIP3 OH262311 0.830 7.864 10.139 0.0110 -0.9504 -0.3175 33601TIP3 H162312 0.875 7.947 10.130 -0.4259 -0.7573 -0.7640 33601TIP3 H262313 0.744 7.887 10.174 -0.9945 -0.9378 -2.6066 33602TIP3 OH262314 0.360 0.831 0.342 0.1741 -0.5452 -0.4668 33602TIP3 H162315 0.455 0.816 0.336 -0.0937 -2.6994 -0.0502 33602TIP3 H262316 0.328 0.812 0.253 0.2220 1.3952 -0.9523 33603TIP3 OH262317 0.314 10.640 7.226 0.3797 -0.0039 0.3332 33603TIP3 H162318 0.317 10.567 7.164 -1.2495 -1.1777 1.5675 33603TIP3 H262319 0.395 10.631 7.277 0.3317 -0.7913 0.2833 33604TIP3 OH262320 5.984 0.956 10.271 -0.1348 0.4337 0.2458 33604TIP3 H162321 5.994 1.049 10.251 0.8448 0.1827 -0.4674 33604TIP3 H262322 5.938 0.955 10.355 -1.5710 1.5344 -0.4829 33605TIP3 OH262323 6.649 9.255 9.907 -0.4140 0.2655 0.1294 33605TIP3 H162324 6.645 9.332 9.851 -2.5507 -0.3620 -0.6568 33605TIP3 H262325 6.657 9.291 9.996 -1.5016 1.4146 -0.2125 33606TIP3 OH262326 5.963 11.554 7.944 0.1457 -0.2286 0.2317 33606TIP3 H162327 6.052 11.545 7.908 0.3748 1.2857 0.3238 33606TIP3 H262328 5.911 11.585 7.870 -0.2672 -0.9027 0.2349 33607TIP3 OH262329 1.668 9.902 1.974 -0.4876 0.3105 -0.0466 33607TIP3 H162330 1.594 9.896 1.914 0.2146 -0.8699 -0.8307 33607TIP3 H262331 1.694 9.994 1.971 -1.9793 0.7766 0.3441 33608TIP3 OH262332 4.580 7.473 0.462 -0.0937 0.5610 0.9704 33608TIP3 H162333 4.589 7.378 0.474 -0.9639 0.1696 -1.1274 33608TIP3 H262334 4.486 7.489 0.474 -0.4897 0.6161 -1.7391 33609TIP3 OH262335 0.717 8.430 10.041 0.1360 0.0406 0.1965 33609TIP3 H162336 0.642 8.392 9.996 1.0091 -1.0959 -0.3581 33609TIP3 H262337 0.765 8.476 9.973 0.5787 -0.2792 0.2836 33610TIP3 OH262338 4.348 0.854 1.158 -0.0393 0.0633 0.8838 33610TIP3 H162339 4.383 0.842 1.246 -0.3056 0.7603 1.0848 33610TIP3 H262340 4.423 0.839 1.100 0.0386 -0.8380 1.1942 33611TIP3 OH262341 5.405 8.260 9.473 -0.2906 0.0332 0.4252 33611TIP3 H162342 5.408 8.164 9.463 -1.9532 -0.1615 1.4609 33611TIP3 H262343 5.342 8.289 9.408 0.1609 0.4427 0.1628 33612TIP3 OH262344 5.727 2.185 0.620 -0.6386 -0.1852 0.1672 33612TIP3 H162345 5.638 2.162 0.647 -0.8218 -0.1519 -0.4106 33612TIP3 H262346 5.737 2.147 0.533 0.0801 -0.5956 0.4177 33613TIP3 OH262347 1.303 8.415 0.277 0.2783 0.5515 -0.5832 33613TIP3 H162348 1.269 8.342 0.225 -0.9669 0.8449 -0.2143 33613TIP3 H262349 1.265 8.493 0.236 -2.0640 0.7183 1.6307 33614TIP3 OH262350 9.124 7.430 9.849 0.6037 0.1266 -0.5665 33614TIP3 H162351 9.176 7.438 9.929 -1.0680 0.8212 0.4988 33614TIP3 H262352 9.121 7.519 9.814 -0.9322 0.3599 0.1046 33615TIP3 OH262353 4.876 10.900 8.688 -0.1229 -0.0939 0.8407 33615TIP3 H162354 4.886 10.874 8.779 1.1951 -1.8534 0.2559 33615TIP3 H262355 4.817 10.834 8.651 0.5695 -0.3093 0.0833 33616TIP3 OH262356 3.182 11.652 6.830 -0.0478 0.0011 -0.4557 33616TIP3 H162357 3.274 11.627 6.816 -0.0247 -1.2283 1.4359 33616TIP3 H262358 3.169 11.729 6.774 2.7485 1.5352 0.7983 33617TIP3 OH262359 10.327 2.777 9.735 0.2524 -0.0510 -0.1440 33617TIP3 H162360 10.349 2.702 9.679 1.0366 0.9495 -1.2175 33617TIP3 H262361 10.412 2.814 9.761 -0.1029 1.3960 -0.9369 33618TIP3 OH262362 10.456 1.810 9.390 0.4576 0.5883 -0.2652 33618TIP3 H162363 10.384 1.802 9.453 0.9273 0.6173 0.2774 33618TIP3 H262364 10.445 1.898 9.352 0.7684 0.9701 0.5148 33619TIP3 OH262365 5.246 7.408 0.588 -0.6168 -0.8829 0.1529 33619TIP3 H162366 5.268 7.427 0.497 -1.0545 -2.2020 -0.2548 33619TIP3 H262367 5.212 7.490 0.622 0.1840 -0.1860 -0.6658 33620TIP3 OH262368 4.677 8.104 0.263 -0.1226 0.3436 -0.0551 33620TIP3 H162369 4.688 8.009 0.265 2.6540 0.5542 -0.6865 33620TIP3 H262370 4.758 8.136 0.225 -1.0250 2.9927 0.0693 33621TIP3 OH262371 2.416 3.396 8.283 0.1071 -0.2658 0.0950 33621TIP3 H162372 2.332 3.362 8.316 -0.0845 -0.6405 -0.7613 33621TIP3 H262373 2.392 3.458 8.215 0.5410 -1.9655 -1.6794 33622TIP3 OH262374 4.728 8.663 2.183 -0.1400 0.2259 -0.1708 33622TIP3 H162375 4.822 8.647 2.172 -0.3286 -0.7520 -0.4295 33622TIP3 H262376 4.701 8.605 2.254 -0.3084 1.4501 0.7918 33623TIP3 OH262377 0.646 10.967 7.791 -0.1588 0.3431 0.0834 33623TIP3 H162378 0.739 10.972 7.813 0.0911 -1.7105 -0.2804 33623TIP3 H262379 0.605 10.927 7.868 -0.2643 -1.1820 -0.7069 33624TIP3 OH262380 10.025 7.058 1.037 -0.3961 -0.3671 0.1441 33624TIP3 H162381 10.002 7.036 1.127 -0.7965 1.2658 0.4823 33624TIP3 H262382 10.076 7.139 1.044 -0.0948 -0.4266 -1.0589 33625TIP3 OH262383 7.397 2.384 3.544 0.1695 -0.6252 -0.3238 33625TIP3 H162384 7.347 2.395 3.625 -0.9581 -0.4723 -1.0213 33625TIP3 H262385 7.480 2.430 3.560 -0.8483 1.1616 0.0085 33626TIP3 OH262386 7.576 2.968 3.466 -0.4754 0.5630 -0.0515 33626TIP3 H162387 7.576 2.945 3.559 -1.1202 2.7219 0.5350 33626TIP3 H262388 7.485 2.955 3.438 -0.2340 -0.3092 -0.4593 33627TIP3 OH262389 5.094 10.561 9.230 -0.2362 -0.3417 0.3246 33627TIP3 H162390 5.070 10.587 9.319 -0.0103 -1.0461 0.6026 33627TIP3 H262391 5.160 10.624 9.204 -1.6364 1.0007 -0.0644 33628TIP3 OH262392 11.118 7.724 9.803 0.1498 -0.2602 0.1981 33628TIP3 H162393 11.041 7.667 9.805 1.6219 -2.3605 0.5662 33628TIP3 H262394 11.192 7.665 9.822 1.7546 1.8343 0.8193 33629TIP3 OH262395 12.163 12.119 3.884 0.1279 -0.2861 0.0439 33629TIP3 H162396 0.051 12.126 3.961 1.2725 0.7570 -0.8500 33629TIP3 H262397 0.018 12.035 3.845 0.0503 -0.4960 0.4431 33630TIP3 OH262398 9.039 0.178 4.152 -0.2360 -0.3572 -0.4241 33630TIP3 H162399 8.964 0.123 4.128 -0.0920 -0.6131 -0.2748 33630TIP3 H262400 9.082 0.196 4.069 -1.3202 1.0431 -0.7285 33631TIP3 OH262401 11.378 6.745 8.342 0.1818 0.7354 0.2495 33631TIP3 H162402 11.465 6.718 8.312 -0.6092 -1.1691 -0.4618 33631TIP3 H262403 11.384 6.739 8.438 -0.0996 -2.8543 0.1738 33632TIP3 OH262404 2.441 7.002 1.057 0.3330 -0.2920 -0.0914 33632TIP3 H162405 2.361 7.006 1.109 0.8079 -1.2018 0.7544 33632TIP3 H262406 2.414 7.026 0.969 -0.4330 1.6286 0.6232 33633TIP3 OH262407 6.429 6.446 7.998 0.2722 0.1759 0.3524 33633TIP3 H162408 6.471 6.422 7.915 2.2650 1.4518 0.9337 33633TIP3 H262409 6.335 6.430 7.982 0.6637 -0.3121 -1.8770 33634TIP3 OH262410 4.302 0.241 9.758 0.1343 -0.0918 0.8014 33634TIP3 H162411 4.252 0.207 9.832 -1.1848 0.1981 0.0774 33634TIP3 H262412 4.308 0.335 9.774 0.9050 -0.1930 1.1387 33635TIP3 OH262413 10.306 4.531 2.689 0.3259 -0.1199 0.3394 33635TIP3 H162414 10.313 4.436 2.679 -1.4632 -0.2689 0.2342 33635TIP3 H262415 10.371 4.566 2.627 0.8855 -1.2540 0.2573 33636TIP3 OH262416 7.952 8.393 1.630 0.0512 -0.3853 0.3892 33636TIP3 H162417 7.883 8.434 1.682 -0.1530 -1.4452 0.9799 33636TIP3 H262418 8.023 8.378 1.691 1.3626 1.8543 -0.4758 33637TIP3 OH262419 8.597 8.279 9.006 -0.0789 0.6067 0.3146 33637TIP3 H162420 8.578 8.224 8.930 -0.5521 -0.8213 1.4118 33637TIP3 H262421 8.693 8.281 9.011 -0.0443 -0.6572 0.5848 33638TIP3 OH262422 8.775 4.538 9.638 0.6757 -0.2573 -0.2135 33638TIP3 H162423 8.777 4.614 9.697 -0.0011 -0.8764 0.6401 33638TIP3 H262424 8.700 4.554 9.581 0.2681 -0.4688 0.2487 33639TIP3 OH262425 6.745 2.039 3.791 -0.4303 -0.0575 -0.5277 33639TIP3 H162426 6.774 1.983 3.863 -3.2319 -0.7258 0.2094 33639TIP3 H262427 6.815 2.104 3.781 0.2230 -0.1203 2.6323 33640TIP3 OH262428 4.209 11.599 10.837 -0.0344 -0.2736 -0.0707 33640TIP3 H162429 4.248 11.532 10.781 0.1625 -0.5357 0.3794 33640TIP3 H262430 4.121 11.611 10.803 0.4075 0.2858 -1.0714 33641TIP3 OH262431 5.158 6.824 8.454 -0.0103 0.1573 0.0954 33641TIP3 H162432 5.132 6.732 8.456 -1.7411 0.6102 0.4049 33641TIP3 H262433 5.231 6.828 8.392 -0.6441 -1.2564 -0.7817 33642TIP3 OH262434 0.083 8.362 9.483 -0.0512 0.0566 -0.0801 33642TIP3 H162435 0.052 8.376 9.573 1.1147 -2.8294 0.8866 33642TIP3 H262436 0.017 8.305 9.443 -0.2855 0.8817 -0.8988 33643TIP3 OH262437 7.588 8.479 9.201 0.0346 -0.1119 0.5239 33643TIP3 H162438 7.546 8.429 9.130 0.5910 -1.8927 1.3951 33643TIP3 H262439 7.678 8.447 9.203 0.8995 2.0906 0.1263 33644TIP3 OH262440 10.201 3.871 8.453 -0.2800 -0.7182 -0.4318 33644TIP3 H162441 10.221 3.787 8.494 -1.5567 -0.9103 -0.1880 33644TIP3 H262442 10.124 3.904 8.499 -1.3551 -0.6306 -2.2122 33645TIP3 OH262443 0.715 8.384 9.401 -0.2867 0.1150 0.0930 33645TIP3 H162444 0.696 8.475 9.420 0.0719 -0.0477 1.3413 33645TIP3 H262445 0.715 8.341 9.487 -0.9232 -1.1491 -0.5084 33646TIP3 OH262446 6.578 2.875 0.574 0.0164 0.3880 -0.0448 33646TIP3 H162447 6.542 2.910 0.492 -0.5666 -0.1757 -0.0335 33646TIP3 H262448 6.604 2.786 0.552 -0.9520 -0.0681 0.6011 33647TIP3 OH262449 6.980 0.707 8.348 0.4458 0.5192 0.2412 33647TIP3 H162450 7.022 0.787 8.318 2.8025 0.0860 2.1108 33647TIP3 H262451 7.002 0.642 8.282 3.0756 0.2572 1.2492 33648TIP3 OH262452 3.851 5.999 0.137 0.3422 -0.0855 0.1123 33648TIP3 H162453 3.832 6.062 0.067 -0.9293 0.4962 0.9462 33648TIP3 H262454 3.814 5.917 0.105 0.3906 0.0123 -0.1994 33649TIP3 OH262455 11.381 7.739 1.725 0.4730 0.0580 0.2642 33649TIP3 H162456 11.313 7.678 1.752 -0.7497 0.9920 -0.6115 33649TIP3 H262457 11.427 7.695 1.653 1.0251 -0.7027 1.0675 33650TIP3 OH262458 3.067 0.129 0.494 0.3239 -0.8028 0.7759 33650TIP3 H162459 3.078 0.218 0.460 0.6196 -0.9629 0.4465 33650TIP3 H262460 3.053 0.141 0.588 -1.8509 -0.2691 0.4359 33651TIP3 OH262461 4.393 1.360 0.606 0.6377 0.2494 -0.3114 33651TIP3 H162462 4.443 1.312 0.540 -1.5142 -1.8266 -0.5265 33651TIP3 H262463 4.456 1.423 0.641 2.6558 -0.4928 -2.3276 33652TIP3 OH262464 10.214 8.387 9.203 -0.9988 -0.3011 -0.0366 33652TIP3 H162465 10.169 8.386 9.287 -1.1167 1.7792 -0.0044 33652TIP3 H262466 10.251 8.300 9.194 -3.6625 -1.6179 0.6747 33653TIP3 OH262467 4.245 9.988 7.753 0.7577 0.0545 0.2941 33653TIP3 H162468 4.268 10.001 7.661 1.3598 0.7960 0.5336 33653TIP3 H262469 4.209 10.073 7.780 -1.6375 -0.8438 0.1301 33654TIP3 OH262470 0.526 2.581 10.030 -0.3027 -0.1324 -1.0075 33654TIP3 H162471 0.479 2.552 9.952 2.1294 -1.1841 -2.1905 33654TIP3 H262472 0.471 2.552 10.103 -2.0442 -0.2051 -2.2853 33655TIP3 OH262473 11.793 10.756 3.114 0.0786 0.3302 -0.3832 33655TIP3 H162474 11.782 10.848 3.089 -0.0172 0.8940 1.6118 33655TIP3 H262475 11.811 10.758 3.208 0.3304 -1.6866 -0.3433 33656TIP3 OH262476 11.921 9.917 9.355 0.7034 -0.0227 0.1265 33656TIP3 H162477 11.849 9.927 9.417 1.1640 1.8805 0.4326 33656TIP3 H262478 11.879 9.899 9.271 -0.1357 0.8033 0.3537 33657TIP3 OH262479 6.963 5.026 9.345 -0.8721 -0.1505 -0.1061 33657TIP3 H162480 6.910 5.022 9.265 -0.9905 -2.5895 0.0147 33657TIP3 H262481 7.013 5.107 9.336 -1.9140 0.3510 -1.9883 33658TIP3 OH262482 5.250 6.279 10.384 0.7497 -0.5340 0.1206 33658TIP3 H162483 5.318 6.213 10.372 1.1198 -0.6520 2.4352 33658TIP3 H262484 5.284 6.356 10.339 1.6429 -1.0615 -0.1501 33659TIP3 OH262485 2.021 10.437 2.782 -0.6875 -0.4782 -0.1572 33659TIP3 H162486 2.070 10.515 2.754 -1.4707 -0.6024 -2.0692 33659TIP3 H262487 1.935 10.471 2.807 -0.8954 -0.6772 -0.5941 33660TIP3 OH262488 0.100 2.785 10.396 -0.1216 -0.2602 -0.3582 33660TIP3 H162489 0.033 2.724 10.366 -1.4872 -0.5011 2.7462 33660TIP3 H262490 0.054 2.867 10.408 -0.0860 -0.5328 2.2197 33661TIP3 OH262491 11.863 3.295 9.400 0.3872 -0.1382 -0.1745 33661TIP3 H162492 11.803 3.252 9.339 -0.5181 -0.7911 1.1557 33661TIP3 H262493 11.902 3.366 9.348 -1.7752 0.5311 -0.9802 33662TIP3 OH262494 5.344 11.571 2.625 0.5012 0.1999 0.0558 33662TIP3 H162495 5.282 11.503 2.652 -0.7997 2.0271 2.0558 33662TIP3 H262496 5.403 11.580 2.700 1.0300 0.8431 -0.4284 33663TIP3 OH262497 10.081 9.146 10.712 -0.0316 -0.7129 0.3881 33663TIP3 H162498 10.079 9.193 10.796 0.4284 -2.6956 1.5958 33663TIP3 H262499 9.990 9.123 10.695 -0.0997 -0.5076 0.4747 33664TIP3 OH262500 5.346 11.312 9.926 -1.2146 0.4715 1.0442 33664TIP3 H162501 5.356 11.396 9.882 0.5624 1.1699 2.6411 33664TIP3 H262502 5.367 11.247 9.858 -1.3131 1.3523 0.1415 33665TIP3 OH262503 6.127 7.739 9.885 -0.1055 -0.0320 -0.2991 33665TIP3 H162504 6.155 7.827 9.861 0.7236 0.1219 1.1449 33665TIP3 H262505 6.045 7.751 9.932 -0.3375 -0.0978 -0.6829 33666TIP3 OH262506 9.395 1.065 0.744 0.1488 -0.0441 0.0033 33666TIP3 H162507 9.434 1.114 0.817 -0.2950 0.6133 -0.1840 33666TIP3 H262508 9.320 1.119 0.718 -1.0182 -1.3560 0.4917 33667TIP3 OH262509 1.986 6.557 8.938 -0.1205 0.5346 -0.5858 33667TIP3 H162510 2.062 6.548 8.995 -1.9229 -0.5999 1.7930 33667TIP3 H262511 1.942 6.472 8.942 -2.2544 1.5621 -0.7773 33668TIP3 OH262512 4.064 5.512 1.316 0.5190 -0.3559 0.5861 33668TIP3 H162513 4.130 5.453 1.351 2.0597 0.6206 -0.5649 33668TIP3 H262514 4.066 5.588 1.375 -0.5439 -0.8607 1.3092 33669TIP3 OH262515 10.212 2.973 3.634 0.1156 -0.2686 -0.3871 33669TIP3 H162516 10.168 3.022 3.703 -0.2896 1.8553 -2.0244 33669TIP3 H262517 10.305 2.997 3.642 0.2093 -0.7362 -0.0412 33670TIP3 OH262518 0.058 4.386 0.499 0.1477 -0.1540 0.6704 33670TIP3 H162519 0.052 4.352 0.588 0.2222 -0.8815 0.3974 33670TIP3 H262520 0.031 4.314 0.443 -2.1881 0.9840 0.1849 33671TIP3 OH262521 2.928 4.177 1.569 -0.1815 0.4657 0.3488 33671TIP3 H162522 2.968 4.204 1.651 0.9113 -0.4423 0.1399 33671TIP3 H262523 2.860 4.115 1.595 1.5609 -1.4883 0.5198 33672TIP3 OH262524 1.471 0.641 10.694 0.5276 -0.2754 -0.3835 33672TIP3 H162525 1.462 0.735 10.683 1.6010 -0.1448 -0.3132 33672TIP3 H262526 1.503 0.631 10.784 0.1004 -0.7266 -0.2804 33673TIP3 OH262527 3.629 2.487 9.340 0.2232 0.1483 -0.3099 33673TIP3 H162528 3.584 2.508 9.422 1.6892 -1.1023 0.8828 33673TIP3 H262529 3.567 2.433 9.292 -0.6729 0.9259 -0.0680 33674TIP3 OH262530 3.805 0.837 0.928 0.5201 -0.8293 0.2692 33674TIP3 H162531 3.887 0.872 0.893 -0.6350 1.1840 -0.6273 33674TIP3 H262532 3.830 0.755 0.970 3.1832 0.2794 1.0675 33675TIP3 OH262533 10.741 5.697 10.456 -0.0701 -0.0961 -0.2286 33675TIP3 H162534 10.717 5.787 10.476 -1.9222 -1.1097 2.7649 33675TIP3 H262535 10.659 5.656 10.429 0.6208 -1.0514 -0.9298 33676TIP3 OH262536 5.870 10.123 1.570 0.4168 -0.1111 -0.3581 33676TIP3 H162537 5.922 10.204 1.563 -2.0162 1.4093 -2.9106 33676TIP3 H262538 5.800 10.145 1.631 1.2274 -1.2741 1.0454 33677TIP3 OH262539 4.115 7.554 3.859 -0.9342 -0.1006 -0.5948 33677TIP3 H162540 4.180 7.571 3.928 0.9702 0.8051 -2.4873 33677TIP3 H262541 4.078 7.640 3.841 -0.0526 0.0309 -1.9244 33678TIP3 OH262542 6.406 11.227 1.315 -0.3442 0.2178 -0.3905 33678TIP3 H162543 6.488 11.181 1.336 -0.1153 0.9792 0.4516 33678TIP3 H262544 6.432 11.318 1.304 -1.2615 0.7358 1.3309 33679TIP3 OH262545 0.001 8.355 10.147 0.4136 0.3125 0.2244 33679TIP3 H162546 0.004 8.269 10.104 -0.5084 0.7124 -0.6960 33679TIP3 H262547 12.080 8.361 10.182 -0.3928 1.8327 -1.8357 33680TIP3 OH262548 6.195 7.212 1.291 0.2222 -0.5181 -0.1030 33680TIP3 H162549 6.228 7.127 1.262 1.8757 0.0817 -0.1015 33680TIP3 H262550 6.115 7.192 1.339 0.4965 -2.0530 -0.2431 33681TIP3 OH262551 3.251 6.710 1.816 0.1548 0.8269 0.2805 33681TIP3 H162552 3.240 6.617 1.797 0.0755 0.8815 0.0614 33681TIP3 H262553 3.236 6.754 1.732 -0.4596 1.0863 0.5151 33682TIP3 OH262554 0.399 0.737 2.877 -0.3156 -0.4058 0.0145 33682TIP3 H162555 0.484 0.767 2.844 -0.2437 0.7118 1.1494 33682TIP3 H262556 0.336 0.801 2.844 -0.5463 -0.5128 0.2409 33683TIP3 OH262557 0.509 1.816 9.069 -0.5067 -0.0259 0.3808 33683TIP3 H162558 0.497 1.885 9.004 0.4078 1.0054 1.2612 33683TIP3 H262559 0.604 1.807 9.077 -0.6085 -0.6758 1.0180 33684TIP3 OH262560 6.749 7.036 0.631 -0.1083 -0.3702 -0.4645 33684TIP3 H162561 6.751 7.115 0.684 1.6011 0.4813 -1.6823 33684TIP3 H262562 6.833 7.037 0.584 -0.7932 -1.9893 -1.8179 33685TIP3 OH262563 2.975 3.178 7.882 -0.4542 -0.1238 -0.2534 33685TIP3 H162564 3.000 3.108 7.823 -0.8120 0.2956 -0.9191 33685TIP3 H262565 2.958 3.253 7.825 0.0018 0.5374 0.4429 33686TIP3 OH262566 2.482 5.107 9.090 0.3742 -0.0330 0.0124 33686TIP3 H162567 2.519 5.045 9.153 0.5920 0.6545 0.5815 33686TIP3 H262568 2.539 5.102 9.014 -0.0030 -1.0192 -0.2265 33687TIP3 OH262569 5.888 0.904 2.670 -0.4884 0.3270 0.0502 33687TIP3 H162570 5.857 0.819 2.702 1.0512 -0.5673 -0.7188 33687TIP3 H262571 5.951 0.882 2.602 -0.0819 2.1118 -0.1891 33688TIP3 OH262572 5.697 4.360 0.429 0.0406 0.2717 0.1512 33688TIP3 H162573 5.694 4.412 0.509 -1.1367 -0.4737 0.6175 33688TIP3 H262574 5.607 4.330 0.417 0.1752 0.4463 -1.5154 33689TIP3 OH262575 10.401 7.008 3.805 -0.3659 -0.7290 -0.0113 33689TIP3 H162576 10.320 7.024 3.755 -0.3265 -0.4093 0.0234 33689TIP3 H262577 10.430 6.921 3.777 -0.4542 -0.6371 -0.3989 33690TIP3 OH262578 0.907 5.101 8.636 -0.3981 -0.1769 0.1185 33690TIP3 H162579 0.982 5.063 8.590 -1.5023 -0.1317 -1.8601 33690TIP3 H262580 0.878 5.033 8.696 0.2172 -0.8407 -0.3150 33691TIP3 OH262581 11.205 0.131 2.037 -0.0555 -0.6466 0.5095 33691TIP3 H162582 11.293 0.113 2.004 0.5655 1.1280 1.1065 33691TIP3 H262583 11.218 0.181 2.117 -1.4341 4.6596 -2.1261 33692TIP3 OH262584 2.594 11.160 9.759 0.0200 -0.4596 -0.3084 33692TIP3 H162585 2.589 11.068 9.734 1.2748 -0.9824 1.1683 33692TIP3 H262586 2.688 11.180 9.753 -0.3438 1.0421 -1.5947 33693TIP3 OH262587 2.269 1.045 1.307 -0.6951 0.5667 0.4135 33693TIP3 H162588 2.324 1.121 1.329 0.1080 -0.1372 0.9237 33693TIP3 H262589 2.271 0.991 1.386 -0.8516 -0.2155 -0.1116 33694TIP3 OH262590 3.939 11.393 8.148 -0.7204 -0.4640 -0.1707 33694TIP3 H162591 3.912 11.473 8.193 -2.0900 -1.5032 0.9380 33694TIP3 H262592 3.906 11.404 8.059 -1.2578 0.0371 0.0840 33695TIP3 OH262593 0.630 0.154 3.192 -0.2953 0.2106 0.1244 33695TIP3 H162594 0.683 0.085 3.232 1.4384 1.3350 -0.1302 33695TIP3 H262595 0.625 0.222 3.259 0.2634 0.9267 -0.5408 33696TIP3 OH262596 2.140 3.167 10.687 -0.2652 -0.1460 -0.2818 33696TIP3 H162597 2.084 3.093 10.663 -0.5750 -0.3816 1.1198 33696TIP3 H262598 2.120 3.184 10.779 2.0141 -0.3104 0.3038 33697TIP3 OH262599 6.544 5.593 1.379 0.0104 -0.1036 -0.4141 33697TIP3 H162600 6.515 5.579 1.289 -0.2097 1.5062 -0.6335 33697TIP3 H262601 6.473 5.644 1.419 0.3168 -0.3979 0.5375 33698TIP3 OH262602 7.688 11.826 0.257 -0.3707 0.1757 -0.2819 33698TIP3 H162603 7.708 11.920 0.260 3.2687 -0.4671 0.3584 33698TIP3 H262604 7.658 11.806 0.346 2.8677 0.1451 0.9525 33699TIP3 OH262605 2.793 11.847 8.388 0.0958 0.4940 0.3718 33699TIP3 H162606 2.822 11.931 8.353 -0.2968 0.9692 1.1662 33699TIP3 H262607 2.828 11.844 8.477 3.7538 -2.0323 -0.9091 33700TIP3 OH262608 8.146 8.641 0.780 0.3781 0.0940 0.3654 33700TIP3 H162609 8.218 8.692 0.743 0.5283 1.3569 2.2721 33700TIP3 H262610 8.067 8.689 0.755 0.3179 -0.2951 -0.2010 33701TIP3 OH262611 10.717 10.833 8.100 -0.0517 -0.3192 -0.6376 33701TIP3 H162612 10.745 10.880 8.021 -2.2155 0.2963 -1.1088 33701TIP3 H262613 10.728 10.741 8.077 2.0186 -0.1288 -0.5719 33702TIP3 OH262614 10.196 3.768 0.587 -0.0639 0.3509 -0.2694 33702TIP3 H162615 10.197 3.674 0.605 2.0091 0.2256 -0.7732 33702TIP3 H262616 10.185 3.809 0.674 0.9918 -0.3533 0.2148 33703TIP3 OH262617 5.531 6.715 1.264 0.0142 -0.3285 -0.1275 33703TIP3 H162618 5.524 6.655 1.190 -1.5656 2.1501 -2.1608 33703TIP3 H262619 5.559 6.798 1.225 1.5685 0.4699 2.4557 33704TIP3 OH262620 4.727 5.330 0.103 -0.3271 -0.3032 0.0149 33704TIP3 H162621 4.820 5.322 0.082 -0.6071 -0.9380 -1.0734 33704TIP3 H262622 4.707 5.252 0.154 -0.1235 0.1574 0.8043 33705TIP3 OH262623 10.090 11.743 3.749 0.0662 -0.1203 -0.4983 33705TIP3 H162624 10.038 11.820 3.771 0.7734 0.2816 -0.1768 33705TIP3 H262625 10.087 11.689 3.828 1.9867 0.9739 0.3971 33706TIP3 OH262626 3.647 1.040 2.802 0.2471 -0.0455 0.5074 33706TIP3 H162627 3.551 1.043 2.797 0.2742 -0.4889 -0.6002 33706TIP3 H262628 3.667 1.076 2.888 -1.0134 -2.0942 1.7375 33707TIP3 OH262629 3.586 2.148 9.938 -0.6829 0.4463 0.4741 33707TIP3 H162630 3.620 2.170 10.025 -0.8221 -1.1023 0.9508 33707TIP3 H262631 3.491 2.142 9.950 -0.6355 -0.5494 0.4171 33708TIP3 OH262632 9.220 2.553 0.218 -0.1677 -0.5773 -0.0979 33708TIP3 H162633 9.211 2.469 0.172 1.7454 -0.4335 -0.8429 33708TIP3 H262634 9.300 2.543 0.269 -0.9950 0.1181 1.3823 33709TIP3 OH262635 3.304 10.418 0.584 0.0070 0.0149 0.0361 33709TIP3 H162636 3.368 10.353 0.555 0.4695 0.7496 -0.6086 33709TIP3 H262637 3.245 10.428 0.510 0.4035 0.9150 -0.1600 33710TIP3 OH262638 2.864 3.612 1.100 -0.3021 0.0915 -0.1624 33710TIP3 H162639 2.889 3.525 1.131 -0.0473 0.8975 2.0636 33710TIP3 H262640 2.782 3.598 1.053 -1.0676 -1.1800 1.4690 33711TIP3 OH262641 9.998 0.337 2.858 -0.0919 0.2192 0.8645 33711TIP3 H162642 10.020 0.387 2.937 0.2514 1.9272 -0.2410 33711TIP3 H262643 10.020 0.397 2.786 1.2519 -1.9026 -0.5973 33712TIP3 OH262644 1.763 10.841 2.220 0.0096 0.1287 0.4426 33712TIP3 H162645 1.817 10.762 2.228 -1.2547 -1.2503 -2.8506 33712TIP3 H262646 1.702 10.835 2.293 -1.1473 -2.9694 -0.6096 33713TIP3 OH262647 5.185 2.169 2.358 -0.1638 -0.5826 0.0836 33713TIP3 H162648 5.273 2.134 2.368 0.3451 0.2210 -1.2593 33713TIP3 H262649 5.184 2.207 2.270 -1.5361 0.3193 0.4462 33714TIP3 OH262650 2.861 8.571 0.986 -0.6327 -0.4494 -0.2295 33714TIP3 H162651 2.803 8.647 1.000 0.9570 0.8386 -0.4028 33714TIP3 H262652 2.817 8.499 1.032 -1.6828 0.8101 0.8197 33715TIP3 OH262653 5.501 1.744 9.268 -0.0524 -0.4785 0.0188 33715TIP3 H162654 5.511 1.779 9.357 1.6715 -0.6798 -0.0747 33715TIP3 H262655 5.588 1.715 9.243 -0.6704 -1.1906 -1.4467 33716TIP3 OH262656 1.800 3.978 2.779 -0.6652 -0.1903 0.4086 33716TIP3 H162657 1.711 3.993 2.809 -0.4241 1.3247 0.4447 33716TIP3 H262658 1.855 4.004 2.853 -0.0821 3.0471 -0.9547 33717TIP3 OH262659 1.097 0.789 10.288 -0.0529 -0.3789 -0.7252 33717TIP3 H162660 1.050 0.707 10.269 0.6407 -2.0118 3.4712 33717TIP3 H262661 1.184 0.776 10.250 0.0269 -1.6533 -0.1725 33718TIP3 OH262662 9.480 2.977 9.311 -0.8615 0.1321 0.3416 33718TIP3 H162663 9.490 3.072 9.309 0.8240 -0.0193 0.1929 33718TIP3 H262664 9.502 2.949 9.222 -0.2711 -0.4706 0.6656 33719TIP3 OH262665 10.723 12.039 1.746 -0.4095 -0.3750 -0.6676 33719TIP3 H162666 10.736 11.946 1.761 0.1299 -0.2303 -0.2192 33719TIP3 H262667 10.786 12.061 1.677 0.6218 -0.0073 0.3773 33720TIP3 OH262668 10.660 6.920 2.810 -0.1020 -0.1198 0.1538 33720TIP3 H162669 10.746 6.890 2.780 -0.0935 0.7719 -0.7323 33720TIP3 H262670 10.643 6.868 2.889 0.4622 -1.5476 -0.6389 33721TIP3 OH262671 9.696 2.565 8.100 0.3046 -0.9412 0.0472 33721TIP3 H162672 9.747 2.548 8.021 -0.2955 0.3287 -0.6320 33721TIP3 H262673 9.730 2.647 8.134 -0.4771 -0.6878 0.2439 33722TIP3 OH262674 2.496 9.291 0.590 -0.1668 -0.6648 -0.0789 33722TIP3 H162675 2.521 9.320 0.502 0.3921 -0.3894 0.1694 33722TIP3 H262676 2.578 9.279 0.636 -0.4374 2.3398 1.4338 33723TIP3 OH262677 3.076 4.170 9.067 -0.4012 -0.5373 0.3230 33723TIP3 H162678 3.139 4.117 9.019 -0.1395 0.2756 -0.2515 33723TIP3 H262679 3.000 4.177 9.008 -0.1843 0.2381 0.1177 33724TIP3 OH262680 3.681 9.162 1.377 -0.2642 0.1705 0.6512 33724TIP3 H162681 3.752 9.222 1.402 -0.4042 0.3214 0.6833 33724TIP3 H262682 3.675 9.100 1.450 -0.6302 0.5717 0.9674 33725TIP3 OH262683 6.785 9.660 11.049 0.2490 -0.0981 -0.6166 33725TIP3 H162684 6.732 9.594 0.026 1.8145 0.0180 1.5531 33725TIP3 H262685 6.844 9.610 10.993 -0.8186 -0.3193 -1.5783 33726TIP3 OH262686 0.239 7.932 2.599 -0.2749 -0.4102 0.0917 33726TIP3 H162687 0.158 7.949 2.550 -0.9133 -0.1848 1.1875 33726TIP3 H262688 0.219 7.960 2.688 1.7071 1.6245 -0.0321 33727TIP3 OH262689 3.931 7.163 0.203 0.1060 0.6690 0.8187 33727TIP3 H162690 3.975 7.149 0.119 -0.2821 -0.0166 0.7287 33727TIP3 H262691 3.855 7.217 0.182 1.1196 2.2618 1.0405 33728TIP3 OH262692 3.630 11.824 8.344 -1.1960 0.0800 -0.3510 33728TIP3 H162693 3.570 11.895 8.368 -2.4736 -1.5566 1.5729 33728TIP3 H262694 3.574 11.759 8.302 -0.6246 -1.0358 0.5651 33729TIP3 OH262695 10.159 6.648 10.427 0.0496 -0.2002 0.4535 33729TIP3 H162696 10.103 6.724 10.444 -0.7005 -0.3485 -1.1739 33729TIP3 H262697 10.099 6.573 10.428 -0.1744 -0.2043 -2.8203 33730TIP3 OH262698 5.319 5.514 8.858 -0.6848 -0.0345 0.5006 33730TIP3 H162699 5.313 5.465 8.940 0.5732 0.5366 0.9705 33730TIP3 H262700 5.237 5.495 8.812 -0.2899 -2.4842 0.6749 33731TIP3 OH262701 4.817 8.863 2.877 -0.8563 -0.3270 0.3138 33731TIP3 H162702 4.844 8.871 2.969 -2.0900 -1.4728 0.8116 33731TIP3 H262703 4.899 8.864 2.828 0.0127 -1.8949 1.6281 33732TIP3 OH262704 8.969 9.771 0.541 0.6607 -0.2174 0.6817 33732TIP3 H162705 8.886 9.738 0.507 0.4767 -0.2404 1.1451 33732TIP3 H262706 9.033 9.752 0.472 -0.1748 2.2590 -0.9433 33733TIP3 OH262707 11.689 8.771 0.456 -0.2707 0.0573 -0.2021 33733TIP3 H162708 11.693 8.734 0.368 1.4197 -0.8189 0.1784 33733TIP3 H262709 11.622 8.838 0.452 -1.0949 -0.8117 -1.8289 33734TIP3 OH262710 9.918 4.435 0.303 -0.0473 0.4551 0.1189 33734TIP3 H162711 10.001 4.389 0.313 -0.2472 0.0248 -0.1599 33734TIP3 H262712 9.900 4.473 0.389 0.5066 0.6729 0.1439 33735TIP3 OH262713 7.622 8.060 2.030 0.0668 -0.0406 0.5229 33735TIP3 H162714 7.616 7.987 2.091 0.6645 -0.0411 0.5854 33735TIP3 H262715 7.681 8.028 1.961 -0.8232 -0.1535 -0.2163 33736TIP3 OH262716 11.911 11.433 3.721 -0.5529 -0.2823 0.3273 33736TIP3 H162717 11.843 11.419 3.787 -1.3487 1.6805 -0.0203 33736TIP3 H262718 11.864 11.451 3.640 0.3763 0.1556 -0.1349 33737TIP3 OH262719 11.990 2.813 3.073 -0.7987 0.4428 -0.0304 33737TIP3 H162720 11.956 2.738 3.023 2.1782 0.4195 -2.2694 33737TIP3 H262721 11.958 2.798 3.162 -0.9723 -3.1004 -0.5269 33738TIP3 OH262722 10.075 0.132 2.670 0.2186 -0.1650 -0.2644 33738TIP3 H162723 10.058 0.196 2.739 -0.5104 0.6840 -1.1892 33738TIP3 H262724 9.995 0.131 2.617 0.0770 -2.1494 -0.0688 33739TIP3 OH262725 9.909 9.871 10.231 -0.2065 1.2939 0.8913 33739TIP3 H162726 9.989 9.892 10.182 -0.9789 1.4304 -0.3364 33739TIP3 H262727 9.931 9.790 10.278 -0.4652 -0.7980 -2.3041 33740TIP3 OH262728 2.974 7.501 0.086 -0.1560 -0.1098 0.0163 33740TIP3 H162729 2.993 7.494 0.180 1.9524 0.4435 -0.3139 33740TIP3 H262730 2.901 7.563 0.081 -1.2508 -1.2111 1.3354 33741TIP3 OH262731 4.311 10.193 2.127 -0.4758 -0.4064 0.0427 33741TIP3 H162732 4.263 10.215 2.048 0.6448 -0.8078 -0.7652 33741TIP3 H262733 4.359 10.274 2.149 -0.6835 -0.3356 0.2451 33742TIP3 OH262734 10.012 7.831 0.035 0.0688 0.6297 -0.6366 33742TIP3 H162735 10.005 7.856 0.128 -1.0500 -0.6563 -0.3379 33742TIP3 H262736 10.082 7.766 0.033 0.4779 1.0643 -0.8085 33743TIP3 OH262737 6.161 11.239 7.693 -0.3077 -0.5158 -0.0774 33743TIP3 H162738 6.130 11.149 7.684 -0.4539 -0.3682 -1.2364 33743TIP3 H262739 6.123 11.285 7.618 -1.3573 0.8461 1.2250 33744TIP3 OH262740 7.082 6.761 0.366 0.8720 0.1084 0.4004 33744TIP3 H162741 7.051 6.735 0.279 0.2107 1.1543 0.3026 33744TIP3 H262742 7.045 6.849 0.379 1.1606 0.0615 1.6378 33745TIP3 OH262743 5.009 9.622 8.718 -0.6288 -0.0485 -0.6292 33745TIP3 H162744 5.030 9.540 8.673 1.3404 0.0799 -0.0449 33745TIP3 H262745 4.950 9.667 8.659 -1.5728 -1.7633 -1.0776 33746TIP3 OH262746 3.475 9.218 0.917 -0.0447 -0.0144 0.2428 33746TIP3 H162747 3.564 9.184 0.926 -0.1503 -1.0258 -1.8873 33746TIP3 H262748 3.423 9.144 0.886 -1.6541 0.5768 1.3588 33747TIP3 OH262749 3.880 2.864 10.486 -0.3964 0.0422 -0.0845 33747TIP3 H162750 3.881 2.949 10.441 -0.7589 -0.2291 -0.6184 33747TIP3 H262751 3.963 2.823 10.462 -0.4560 0.0261 -0.2667 33748TIP3 OH262752 6.450 5.993 1.227 -0.6399 -0.2731 -0.0207 33748TIP3 H162753 6.453 5.952 1.141 -2.1374 0.2870 -0.3767 33748TIP3 H262754 6.498 6.075 1.216 -3.5535 1.4034 -1.3193 33749TIP3 OH262755 7.952 2.740 2.712 -0.3165 0.1066 0.3059 33749TIP3 H162756 7.861 2.747 2.683 -0.0460 -2.0032 -1.2282 33749TIP3 H262757 8.003 2.730 2.631 0.9172 -1.8504 1.2460 33750TIP3 OH262758 0.579 0.167 2.921 0.9248 -0.0492 0.2183 33750TIP3 H162759 0.606 0.171 3.013 -0.2087 0.9754 0.5395 33750TIP3 H262760 0.586 0.257 2.890 -0.8231 0.0414 -0.0223 33751TIP3 OH262761 5.501 5.521 9.151 -0.1578 -0.2718 -0.7549 33751TIP3 H162762 5.551 5.562 9.080 -1.3937 1.7104 -0.5676 33751TIP3 H262763 5.486 5.432 9.121 -0.5886 0.4821 -2.9876 33752TIP3 OH262764 9.232 5.558 8.730 0.1630 0.3809 -0.2641 33752TIP3 H162765 9.169 5.554 8.658 1.5273 2.2502 -1.6481 33752TIP3 H262766 9.308 5.511 8.698 0.8593 1.4017 -0.1508 33753TIP3 OH262767 5.916 1.786 0.399 0.8131 0.3473 -0.4675 33753TIP3 H162768 5.837 1.773 0.346 -0.1930 -0.3103 1.1212 33753TIP3 H262769 5.944 1.875 0.378 -1.7555 1.5250 0.6598 33754TIP3 OH262770 10.923 0.190 3.293 -0.7419 0.2035 0.2159 33754TIP3 H162771 10.880 0.141 3.364 0.0630 0.9747 1.2749 33754TIP3 H262772 10.878 0.275 3.293 -1.2472 -0.0467 -0.7319 33755TIP3 OH262773 10.266 3.467 1.761 0.3148 -0.3938 -0.0153 33755TIP3 H162774 10.252 3.507 1.676 0.6788 -1.7490 -0.7428 33755TIP3 H262775 10.243 3.535 1.824 -0.4743 0.4490 -1.1840 33756TIP3 OH262776 10.695 2.219 3.265 0.4133 0.4056 0.1201 33756TIP3 H162777 10.747 2.299 3.265 0.8077 0.1605 0.9466 33756TIP3 H262778 10.643 2.224 3.345 -1.4447 1.0152 -1.0510 33757TIP3 OH262779 2.986 2.697 10.088 0.5119 -0.0928 -0.5254 33757TIP3 H162780 2.933 2.627 10.049 -1.9107 1.1772 0.2530 33757TIP3 H262781 2.925 2.770 10.096 1.5501 0.5596 3.2119 33758TIP3 OH262782 8.049 4.895 2.530 0.2683 -0.0887 -0.3267 33758TIP3 H162783 8.072 4.809 2.567 0.6519 0.0325 -0.2728 33758TIP3 H262784 8.002 4.940 2.600 2.2977 0.7166 0.6074 33759TIP3 OH262785 4.457 0.930 8.116 0.6019 0.2003 0.2295 33759TIP3 H162786 4.402 0.866 8.071 -1.4853 -0.5980 3.5848 33759TIP3 H262787 4.544 0.889 8.121 -0.2722 -1.6462 0.8327 33760TIP3 OH262788 11.676 7.673 10.187 0.0054 -0.0755 -0.1188 33760TIP3 H162789 11.750 7.645 10.134 -1.6166 -1.8245 -1.5933 33760TIP3 H262790 11.642 7.751 10.141 0.5013 0.3194 0.1761 33761TIP3 OH262791 10.922 11.528 9.584 0.1740 -1.4241 0.2649 33761TIP3 H162792 11.011 11.497 9.597 0.6666 0.3736 1.4628 33761TIP3 H262793 10.931 11.620 9.557 -1.2959 -1.4831 -0.5841 33762TIP3 OH262794 9.211 7.488 0.222 0.3216 -0.6559 0.2981 33762TIP3 H162795 9.237 7.496 0.314 2.0234 0.0854 -0.2124 33762TIP3 H262796 9.138 7.426 0.223 1.9978 -2.7357 1.8879 33763TIP3 OH262797 3.746 2.172 2.213 -0.3603 -0.1728 0.7146 33763TIP3 H162798 3.740 2.178 2.309 -0.1237 -0.2402 0.7345 33763TIP3 H262799 3.705 2.088 2.193 -1.6935 0.4726 0.6251 33764TIP3 OH262800 5.554 2.788 8.981 0.0418 0.3379 -0.0241 33764TIP3 H162801 5.597 2.841 9.048 0.8317 -0.2993 -0.0104 33764TIP3 H262802 5.592 2.701 8.991 -0.0025 0.1719 -1.1381 33765TIP3 OH262803 7.961 5.170 9.208 0.7044 0.7466 0.1126 33765TIP3 H162804 7.968 5.133 9.296 -0.0507 -0.2572 -0.2239 33765TIP3 H262805 7.915 5.103 9.157 -0.5847 2.0814 -0.5737 33766TIP3 OH262806 6.881 7.372 10.404 0.2456 0.2238 0.0165 33766TIP3 H162807 6.915 7.309 10.341 -1.2885 0.1054 -0.7185 33766TIP3 H262808 6.839 7.440 10.351 -0.3187 0.5681 0.8747 33767TIP3 OH262809 12.123 6.279 10.035 0.0977 0.4855 -0.3642 33767TIP3 H162810 12.075 6.269 10.117 1.0978 1.7233 0.4100 33767TIP3 H262811 12.055 6.283 9.968 -0.8119 0.9848 0.5609 33768TIP3 OH262812 6.138 0.501 7.883 -0.6468 -0.1114 0.2883 33768TIP3 H162813 6.152 0.595 7.886 -0.4703 -0.1590 0.9435 33768TIP3 H262814 6.116 0.483 7.791 -0.5224 0.5392 0.1304 33769TIP3 OH262815 11.560 9.403 2.402 -0.1010 0.4335 -0.0968 33769TIP3 H162816 11.540 9.467 2.471 0.6823 -0.2986 0.8531 33769TIP3 H262817 11.636 9.356 2.436 -1.3111 -1.7501 -0.2232 33770TIP3 OH262818 11.532 1.293 0.736 -0.7846 -0.1344 0.5726 33770TIP3 H162819 11.565 1.219 0.787 -2.0716 -0.5321 0.8555 33770TIP3 H262820 11.536 1.368 0.796 1.0193 0.1796 0.1224 33771TIP3 OH262821 1.774 2.417 1.311 0.0164 0.1562 -0.0476 33771TIP3 H162822 1.702 2.433 1.373 -0.0074 -0.3587 0.0605 33771TIP3 H262823 1.853 2.417 1.366 -0.1340 -1.8366 0.2568 33772TIP3 OH262824 4.032 1.722 4.377 -0.0038 -0.2284 0.2638 33772TIP3 H162825 4.125 1.710 4.360 0.3603 2.7267 -0.3327 33772TIP3 H262826 4.014 1.664 4.451 2.8559 0.7324 1.8763 33773TIP3 OH262827 5.886 11.529 8.204 0.6691 -0.3491 -0.6260 33773TIP3 H162828 5.889 11.537 8.109 0.5198 -3.7230 -1.0353 33773TIP3 H262829 5.810 11.472 8.221 -0.1489 1.2717 1.6649 33774TIP3 OH262830 6.871 1.356 10.157 -0.0053 -0.1101 0.0877 33774TIP3 H162831 6.932 1.292 10.122 -0.2737 -0.8705 0.9538 33774TIP3 H262832 6.786 1.312 10.154 -0.1600 0.1149 0.8796 33775TIP3 OH262833 11.074 1.729 10.817 -0.4246 0.1804 0.4414 33775TIP3 H162834 11.104 1.771 10.736 -0.3781 -0.7908 -0.0629 33775TIP3 H262835 11.039 1.645 10.788 1.9242 -1.3296 1.7077 33776TIP3 OH262836 5.170 5.301 9.261 -0.0518 0.2914 -0.0405 33776TIP3 H162837 5.113 5.236 9.302 0.2806 -0.7468 -1.1728 33776TIP3 H262838 5.224 5.334 9.333 -0.2666 -0.6493 0.5689 33777TIP3 OH262839 4.840 5.082 9.601 0.5142 0.1563 0.2043 33777TIP3 H162840 4.895 5.073 9.679 -0.7637 -3.1348 0.8975 33777TIP3 H262841 4.751 5.081 9.635 -0.0525 -0.6565 -1.2213 33778TIP3 OH262842 9.226 9.338 1.548 -0.1788 0.2154 -0.3497 33778TIP3 H162843 9.278 9.361 1.625 -0.2981 0.2294 -0.2740 33778TIP3 H262844 9.189 9.421 1.517 1.1827 0.4788 -1.3838 33779TIP3 OH262845 6.171 7.058 10.788 0.3603 -0.1587 0.8057 33779TIP3 H162846 6.121 7.091 10.862 1.1240 0.0162 1.2581 33779TIP3 H262847 6.180 6.964 10.805 -0.4437 -0.3312 0.3363 33780TIP3 OH262848 3.874 2.082 1.311 0.2451 0.3510 -0.0302 33780TIP3 H162849 3.902 1.996 1.280 -2.1365 -0.5967 0.1721 33780TIP3 H262850 3.842 2.126 1.232 -0.2313 0.3193 0.1431 33781TIP3 OH262851 9.372 0.429 2.943 0.0995 0.0140 0.2474 33781TIP3 H162852 9.438 0.465 3.002 0.0045 1.4414 -0.4846 33781TIP3 H262853 9.395 0.463 2.857 -0.5633 -0.9263 -0.3251 33782TIP3 OH262854 10.718 9.566 8.726 0.2010 0.0605 -0.1157 33782TIP3 H162855 10.739 9.628 8.656 0.5551 -0.6644 -0.6683 33782TIP3 H262856 10.725 9.480 8.684 -1.0428 -0.3247 0.4418 33783TIP3 OH262857 7.077 2.481 2.559 0.2851 0.2786 0.1029 33783TIP3 H162858 7.007 2.478 2.493 1.8081 -0.2303 -1.5715 33783TIP3 H262859 7.038 2.442 2.637 -1.1107 -0.5713 -0.9730 33784TIP3 OH262860 6.283 11.295 1.924 0.4172 0.7789 0.5427 33784TIP3 H162861 6.306 11.385 1.905 -0.7643 0.5918 -2.4229 33784TIP3 H262862 6.354 11.243 1.886 0.6774 0.4107 1.4945 33785TIP3 OH262863 0.811 4.193 0.302 -0.2191 0.0749 0.4334 33785TIP3 H162864 0.761 4.244 0.238 -0.8546 1.0507 1.6757 33785TIP3 H262865 0.902 4.222 0.290 -0.1318 -0.6613 -0.8540 33786TIP3 OH262866 5.752 5.268 10.153 -0.1243 -0.2618 -0.8448 33786TIP3 H162867 5.668 5.277 10.197 -0.2346 -1.0444 -0.8788 33786TIP3 H262868 5.731 5.261 10.060 0.0102 -0.0659 -0.8923 33787TIP3 OH262869 2.338 8.044 7.456 -0.2594 -0.0289 0.0609 33787TIP3 H162870 2.343 8.125 7.507 0.0766 0.1339 -0.2208 33787TIP3 H262871 2.257 8.002 7.485 -1.4512 1.3283 -1.1368 33788TIP3 OH262872 3.344 6.427 9.508 0.2157 0.3368 0.3662 33788TIP3 H162873 3.249 6.433 9.501 0.3259 0.8747 -0.8585 33788TIP3 H262874 3.377 6.454 9.422 1.4466 -0.8453 0.4277 33789TIP3 OH262875 5.553 0.623 1.221 0.3156 0.0832 -0.1094 33789TIP3 H162876 5.640 0.588 1.201 -0.0717 -0.4915 -0.8330 33789TIP3 H262877 5.521 0.657 1.137 -0.6400 -0.8211 -0.1435 33790TIP3 OH262878 10.086 6.878 0.794 0.0237 -0.5715 0.0310 33790TIP3 H162879 10.078 6.918 0.881 1.0376 0.0545 -0.1551 33790TIP3 H262880 10.000 6.892 0.754 0.0422 0.5400 0.3541 33791TIP3 OH262881 5.121 10.314 10.932 0.3474 -1.0492 0.0100 33791TIP3 H162882 5.093 10.302 11.022 -2.6140 0.2556 -0.6097 33791TIP3 H262883 5.161 10.401 10.930 -1.0908 -0.3634 -0.1859 33792TIP3 OH262884 6.835 6.283 9.808 -0.2729 0.4271 -0.8623 33792TIP3 H162885 6.894 6.207 9.805 -0.2078 0.5043 -1.8436 33792TIP3 H262886 6.759 6.256 9.756 -1.4895 0.0373 1.0091 33793TIP3 OH262887 9.135 7.030 0.866 0.6201 -0.2796 -0.3438 33793TIP3 H162888 9.114 6.992 0.951 -1.2252 -1.1480 -1.1442 33793TIP3 H262889 9.204 7.094 0.885 -1.9670 1.9853 2.3627 33794TIP3 OH262890 8.585 2.225 0.906 -0.3823 0.6892 -0.3236 33794TIP3 H162891 8.592 2.320 0.904 0.1561 0.6395 -1.9945 33794TIP3 H262892 8.675 2.194 0.921 -0.8588 0.4168 2.7895 33795TIP3 OH262893 6.514 6.765 10.878 0.0287 -0.0087 0.0579 33795TIP3 H162894 6.578 6.732 10.816 1.1409 -3.0799 2.5392 33795TIP3 H262895 6.430 6.736 10.843 0.4586 -0.2166 -0.8266 33796TIP3 OH262896 2.952 4.718 10.676 0.1623 0.0653 -0.4095 33796TIP3 H162897 3.022 4.763 10.628 0.9573 -2.3582 -1.7502 33796TIP3 H262898 2.889 4.693 10.609 -0.5900 -0.2195 0.3834 33797TIP3 OH262899 6.424 0.892 1.261 0.7054 -0.1997 -0.1752 33797TIP3 H162900 6.452 0.978 1.293 1.9002 -0.7387 0.2829 33797TIP3 H262901 6.362 0.912 1.191 -0.2688 1.0239 0.9871 33798TIP3 OH262902 11.971 6.286 7.483 -0.6677 0.0835 0.2985 33798TIP3 H162903 12.015 6.214 7.529 -1.1375 -0.3964 0.0099 33798TIP3 H262904 11.944 6.248 7.399 -0.0870 0.8668 -0.2568 33799TIP3 OH262905 5.301 7.891 9.466 -0.4370 -0.0745 -0.1001 33799TIP3 H162906 5.379 7.914 9.517 0.2442 -0.3937 -0.9797 33799TIP3 H262907 5.319 7.804 9.432 0.2750 1.1047 -3.0328 33800TIP3 OH262908 0.475 10.956 10.774 -0.5858 -0.7391 0.0674 33800TIP3 H162909 0.429 10.971 10.691 -0.7909 0.8121 0.4213 33800TIP3 H262910 0.550 11.015 10.770 -0.3565 -0.9785 0.8016 33801TIP3 OH262911 2.837 6.853 0.067 0.7444 -0.1734 -0.1433 33801TIP3 H162912 2.747 6.884 0.077 0.2165 -1.4591 -0.6976 33801TIP3 H262913 2.830 6.774 0.013 2.1683 -0.4990 0.0910 33802TIP3 OH262914 10.511 9.598 7.490 -0.3009 -0.3303 0.0371 33802TIP3 H162915 10.513 9.651 7.570 0.2375 -0.0978 -0.1261 33802TIP3 H262916 10.433 9.628 7.444 1.5905 2.5736 -1.5458 33803TIP3 OH262917 5.126 4.107 1.219 -0.1548 0.4234 -0.3202 33803TIP3 H162918 5.133 4.015 1.244 1.1312 0.9479 1.4800 33803TIP3 H262919 5.216 4.140 1.224 -0.6466 1.8684 -0.4997 33804TIP3 OH262920 3.368 0.419 1.586 -0.2224 -0.1597 -0.0549 33804TIP3 H162921 3.303 0.458 1.645 2.5273 2.2070 1.6641 33804TIP3 H262922 3.358 0.468 1.504 -0.2330 0.6340 0.4062 33805TIP3 OH262923 7.571 7.859 8.602 -0.0045 0.3173 0.1337 33805TIP3 H162924 7.622 7.879 8.523 0.1781 -3.1501 -0.8361 33805TIP3 H262925 7.496 7.809 8.569 -0.8701 0.2900 2.0457 33806TIP3 OH262926 4.328 3.628 9.208 0.2939 -0.5841 0.2665 33806TIP3 H162927 4.266 3.557 9.224 1.1860 -1.1146 1.5683 33806TIP3 H262928 4.284 3.707 9.238 0.5591 -1.0833 2.0965 33807TIP3 OH262929 0.826 4.888 9.317 0.4277 -0.2490 0.0181 33807TIP3 H162930 0.805 4.815 9.258 0.7725 0.5462 -1.1195 33807TIP3 H262931 0.751 4.947 9.309 1.5164 1.0189 -1.5312 33808TIP3 OH262932 3.080 0.315 1.874 -0.4573 0.3512 0.5095 33808TIP3 H162933 3.148 0.371 1.837 -1.9282 1.6280 -0.3979 33808TIP3 H262934 3.016 0.377 1.910 -2.0647 -0.7391 -0.3875 33809TIP3 OH262935 7.945 2.288 3.448 0.6309 0.1526 -0.3085 33809TIP3 H162936 7.951 2.375 3.488 0.2982 -0.2690 0.7036 33809TIP3 H262937 7.871 2.293 3.388 -0.0921 0.2698 0.5702 33810TIP3 OH262938 1.165 4.600 2.876 0.4019 0.5430 0.2597 33810TIP3 H162939 1.195 4.527 2.931 -1.9499 0.0396 1.0227 33810TIP3 H262940 1.145 4.670 2.938 0.8722 1.1883 -0.3019 33811TIP3 OH262941 8.388 4.170 7.771 -0.0434 -0.1429 0.5224 33811TIP3 H162942 8.403 4.205 7.683 0.2372 0.0513 0.6478 33811TIP3 H262943 8.474 4.138 7.799 -0.1143 -0.1267 0.7626 33812TIP3 OH262944 9.516 7.365 1.913 -0.2647 0.4409 -0.1580 33812TIP3 H162945 9.578 7.300 1.879 0.3547 0.4392 0.8988 33812TIP3 H262946 9.494 7.419 1.838 0.9547 0.3687 -0.5915 33813TIP3 OH262947 11.540 5.513 0.325 -0.2780 0.1408 0.0577 33813TIP3 H162948 11.477 5.520 0.253 -1.4981 0.9436 1.1589 33813TIP3 H262949 11.615 5.564 0.296 -0.4766 -0.1017 -0.9211 33814TIP3 OH262950 6.730 5.067 1.043 -0.5231 0.3773 0.1663 33814TIP3 H162951 6.781 5.078 1.124 -2.9089 2.7258 1.5144 33814TIP3 H262952 6.717 5.157 1.011 -2.2007 -0.2931 -1.1442 33815TIP3 OH262953 9.225 3.466 3.488 0.1034 0.1213 0.6822 33815TIP3 H162954 9.190 3.390 3.442 -0.7777 0.0180 1.5194 33815TIP3 H262955 9.191 3.541 3.439 -0.2142 0.0003 0.7174 33816TIP3 OH262956 5.054 5.535 8.822 0.1734 0.1956 -0.8635 33816TIP3 H162957 5.055 5.629 8.836 -1.0730 0.0989 0.0319 33816TIP3 H262958 5.034 5.524 8.729 0.6770 0.8081 -1.0462 33817TIP3 OH262959 1.914 11.853 1.421 0.1448 -0.4416 -0.3468 33817TIP3 H162960 1.993 11.806 1.448 -1.8884 -2.7097 2.1329 33817TIP3 H262961 1.865 11.868 1.502 -2.5805 -0.2800 -1.8966 33818TIP3 OH262962 10.419 5.468 1.379 0.7544 0.6000 0.1619 33818TIP3 H162963 10.491 5.441 1.321 2.1299 0.9524 1.6231 33818TIP3 H262964 10.346 5.487 1.320 2.0960 0.9778 -1.4481 33819TIP3 OH262965 5.825 2.844 1.635 -0.1817 -0.1964 0.1697 33819TIP3 H162966 5.883 2.784 1.587 -0.4761 0.4272 -0.9975 33819TIP3 H262967 5.881 2.919 1.657 -0.2228 -0.1702 0.1845 33820TIP3 OH262968 1.454 6.690 2.264 0.2152 0.0098 -0.1752 33820TIP3 H162969 1.520 6.733 2.210 -1.1220 0.8892 -1.1588 33820TIP3 H262970 1.371 6.728 2.236 -0.5580 0.4685 2.4594 33821TIP3 OH262971 8.263 2.923 1.923 0.0674 0.2183 -0.4170 33821TIP3 H162972 8.240 2.904 2.014 1.1098 0.1536 -0.1525 33821TIP3 H262973 8.216 2.857 1.872 -1.2402 0.8101 -0.0084 33822TIP3 OH262974 2.841 7.820 10.576 0.1315 0.2410 0.0988 33822TIP3 H162975 2.780 7.893 10.585 0.3387 0.4835 -0.4490 33822TIP3 H262976 2.872 7.803 10.665 1.3198 1.8942 0.0471 33823TIP3 OH262977 6.612 11.568 8.954 -0.4087 0.4279 0.2597 33823TIP3 H162978 6.598 11.640 8.893 -1.4508 0.1403 0.1471 33823TIP3 H262979 6.619 11.491 8.898 -0.8979 0.2287 0.4719 33824TIP3 OH262980 11.973 3.628 0.619 0.0796 -0.1672 0.4513 33824TIP3 H162981 11.895 3.590 0.578 -0.3407 0.0029 1.0729 33824TIP3 H262982 12.033 3.553 0.630 0.0129 -0.2943 -0.0468 33825TIP3 OH262983 3.739 9.048 10.022 0.2010 -0.2818 -0.5408 33825TIP3 H162984 3.782 9.031 9.938 1.2482 2.8925 -0.8046 33825TIP3 H262985 3.656 9.088 9.998 0.9971 1.7151 -0.1690 33826TIP3 OH262986 9.005 5.994 3.105 -0.1054 -0.0626 -0.0581 33826TIP3 H162987 8.929 6.011 3.050 0.9226 -2.5467 -2.4828 33826TIP3 H262988 9.005 5.899 3.117 2.4351 -0.1051 0.1216 33827TIP3 OH262989 4.915 11.456 0.056 0.0305 -0.8637 -0.0045 33827TIP3 H162990 4.917 11.552 0.061 -0.5474 -0.9081 1.8661 33827TIP3 H262991 4.903 11.437 11.031 0.2613 0.8765 -0.4217 33828TIP3 OH262992 4.062 5.610 5.554 -0.6956 0.0081 -0.1531 33828TIP3 H162993 4.098 5.698 5.546 -0.6925 0.2275 1.8576 33828TIP3 H262994 4.121 5.565 5.613 0.2310 -1.9175 -2.3872 33829TIP3 OH262995 4.339 11.558 9.126 0.0110 -0.0207 0.3510 33829TIP3 H162996 4.433 11.549 9.144 0.1713 2.0869 0.7431 33829TIP3 H262997 4.318 11.648 9.151 -1.9376 -0.1734 -0.5941 33830TIP3 OH262998 1.279 10.956 9.514 0.7737 0.3037 -0.4431 33830TIP3 H162999 1.277 11.050 9.533 2.7993 0.7013 -1.9603 33830TIP3 H263000 1.294 10.950 9.420 -0.1529 -1.5778 -0.5333 33831TIP3 OH263001 4.602 5.177 10.344 -0.2797 0.7907 0.4668 33831TIP3 H163002 4.561 5.264 10.352 0.4566 1.0697 1.3369 33831TIP3 H263003 4.685 5.185 10.391 -0.3023 -0.4523 0.7450 33832TIP3 OH263004 5.511 0.572 9.792 0.0077 -0.0362 0.1428 33832TIP3 H163005 5.433 0.519 9.809 -0.2283 0.0416 -0.6251 33832TIP3 H263006 5.545 0.537 9.709 1.0434 -0.3547 0.6831 33833TIP3 OH263007 7.110 8.497 0.094 -0.1012 -0.4302 -0.3926 33833TIP3 H163008 7.051 8.446 0.148 0.1903 -0.0666 0.2914 33833TIP3 H263009 7.060 8.518 0.015 -1.0275 0.2239 0.3532 33834TIP3 OH263010 0.278 0.181 3.865 0.4741 0.2345 -0.0940 33834TIP3 H163011 0.232 0.116 3.919 -0.2469 -1.7277 -2.8408 33834TIP3 H263012 0.316 0.130 3.794 -0.0755 2.8018 -2.3911 33835TIP3 OH263013 8.311 5.509 3.766 0.1586 0.6338 0.2144 33835TIP3 H163014 8.353 5.423 3.757 0.3124 0.7633 -0.3366 33835TIP3 H263015 8.371 5.559 3.821 0.3979 0.6006 -0.0131 33836TIP3 OH263016 0.633 9.456 0.686 0.4877 0.5369 -0.3239 33836TIP3 H163017 0.694 9.491 0.621 0.4459 4.2317 1.3574 33836TIP3 H263018 0.683 9.455 0.768 -0.3007 -1.1763 0.1734 33837TIP3 OH263019 8.909 6.276 10.262 -0.0225 0.2060 0.2737 33837TIP3 H163020 8.933 6.236 10.179 0.7036 -0.4435 0.7776 33837TIP3 H263021 8.904 6.203 10.324 -1.7618 0.5210 0.5558 33838TIP3 OH263022 7.771 8.675 8.986 -0.3105 -0.2844 0.0292 33838TIP3 H163023 7.726 8.594 9.011 -0.0209 -0.4167 0.1175 33838TIP3 H263024 7.761 8.731 9.063 -0.1177 -0.4005 0.1395 33839TIP3 OH263025 4.124 11.685 7.875 0.5932 -0.7401 -0.1972 33839TIP3 H163026 4.120 11.671 7.780 -0.1686 -1.9637 0.0028 33839TIP3 H263027 4.177 11.613 7.908 -1.4623 -1.9685 0.6033 33840TIP3 OH263028 10.795 1.809 8.232 -0.2030 0.2497 0.5041 33840TIP3 H163029 10.839 1.863 8.298 0.3260 -0.1488 0.4877 33840TIP3 H263030 10.797 1.863 8.153 0.2185 0.2584 0.5174 33841TIP3 OH263031 3.461 3.489 10.063 0.0799 -0.3806 0.2372 33841TIP3 H163032 3.419 3.406 10.086 1.0152 -1.0562 -0.4148 33841TIP3 H263033 3.402 3.528 9.998 -0.4059 -0.4921 0.6048 33842TIP3 OH263034 0.183 3.833 9.065 -0.4243 0.8070 0.4897 33842TIP3 H163035 0.232 3.915 9.067 -0.0607 0.5891 0.5994 33842TIP3 H263036 0.127 3.840 8.988 -0.5750 1.2609 0.6355 33843TIP3 OH263037 12.074 7.951 10.750 -0.3058 -0.5417 -0.1045 33843TIP3 H163038 12.000 7.894 10.732 0.6082 -1.5769 -0.6954 33843TIP3 H263039 12.038 8.040 10.745 -1.1835 -0.9537 -2.0195 33844TIP3 OH263040 9.202 2.124 8.231 0.5044 -0.2123 0.4650 33844TIP3 H163041 9.224 2.137 8.139 -0.6342 0.7841 0.3078 33844TIP3 H263042 9.189 2.212 8.266 0.0213 -0.6129 1.3425 33845TIP3 OH263043 3.037 11.822 9.770 0.5275 0.1994 -0.4183 33845TIP3 H163044 3.095 11.777 9.830 -0.4265 -0.2914 0.1642 33845TIP3 H263045 3.030 11.911 9.805 -1.0863 -0.4351 1.0494 33846TIP3 OH263046 11.008 2.127 2.371 -0.5378 -0.0164 0.2543 33846TIP3 H163047 10.953 2.184 2.425 -1.1584 -0.0292 -0.3545 33846TIP3 H263048 11.070 2.088 2.433 -0.3425 1.0263 0.7400 33847TIP3 OH263049 3.825 7.589 3.423 0.1761 -0.0449 0.7261 33847TIP3 H163050 3.845 7.559 3.511 -0.7303 0.5803 1.1631 33847TIP3 H263051 3.778 7.515 3.383 -1.3997 0.4632 1.5494 33848TIP3 OH263052 2.270 10.994 7.126 0.4416 0.3426 0.3934 33848TIP3 H163053 2.322 10.933 7.073 0.3551 0.6421 -0.0361 33848TIP3 H263054 2.180 10.969 7.108 0.4282 0.0261 0.8984 33849TIP3 OH263055 5.867 4.722 10.771 0.4089 0.1740 0.1981 33849TIP3 H163056 5.906 4.655 10.715 1.0246 0.5969 0.0996 33849TIP3 H263057 5.936 4.788 10.780 0.4737 -0.0599 1.7743 33850TIP3 OH263058 0.529 6.589 6.639 0.0507 0.1637 -0.0869 33850TIP3 H163059 0.539 6.667 6.694 1.3017 -0.0234 -0.0168 33850TIP3 H263060 0.615 6.548 6.640 0.1079 0.1270 -2.1470 33851TIP3 OH263061 8.335 3.471 1.716 0.0983 0.2974 0.1724 33851TIP3 H163062 8.320 3.378 1.731 -2.3509 0.1645 -2.2409 33851TIP3 H263063 8.348 3.478 1.621 0.4150 2.3785 0.3242 33852TIP3 OH263064 2.634 3.416 10.910 -0.0554 0.0487 0.4384 33852TIP3 H163065 2.653 3.458 10.826 -0.6807 1.5355 1.0084 33852TIP3 H263066 2.564 3.354 10.890 0.7314 -0.6036 -0.3767 33853TIP3 OH263067 5.490 9.851 10.374 -0.0056 -0.3896 -0.0669 33853TIP3 H163068 5.546 9.928 10.371 0.2803 -0.6291 -1.0284 33853TIP3 H263069 5.440 9.862 10.455 -1.6020 1.9562 -1.2448 33854TIP3 OH263070 7.467 10.189 10.027 -0.2176 0.0721 0.0222 33854TIP3 H163071 7.484 10.211 10.119 -1.9037 0.4084 0.2895 33854TIP3 H263072 7.516 10.108 10.012 0.2179 0.1103 1.1595 33855TIP3 OH263073 6.197 2.268 10.305 -0.3016 0.0424 -0.2121 33855TIP3 H163074 6.236 2.315 10.379 -0.6160 -0.9738 0.6226 33855TIP3 H263075 6.146 2.334 10.259 1.5503 1.1862 -0.7534 33856TIP3 OH263076 11.834 11.340 8.298 -0.7426 0.3088 -0.2440 33856TIP3 H163077 11.784 11.401 8.244 -0.8579 -0.2417 -0.7835 33856TIP3 H263078 11.923 11.374 8.297 -0.3238 -0.6926 -2.3888 33857TIP3 OH263079 9.139 11.472 8.347 0.1264 -0.3803 -0.3031 33857TIP3 H163080 9.217 11.439 8.392 -0.6306 -1.4306 0.2837 33857TIP3 H263081 9.066 11.444 8.402 -0.6587 0.8461 -0.6883 33858TIP3 OH263082 2.225 11.294 1.748 0.4529 -0.0888 -0.5509 33858TIP3 H163083 2.276 11.267 1.672 -0.1880 -0.0523 -1.0018 33858TIP3 H263084 2.147 11.239 1.745 -0.2063 0.8346 -0.6909 33859TIP3 OH263085 10.008 8.230 1.437 -0.0599 0.6779 0.0060 33859TIP3 H163086 10.069 8.194 1.502 -0.8270 -0.4795 0.1238 33859TIP3 H263087 9.921 8.214 1.475 -0.6792 -2.2354 -2.2802 33860TIP3 OH263088 10.019 5.367 0.332 0.2134 0.0857 -0.2168 33860TIP3 H163089 10.085 5.327 0.389 0.3775 0.9030 0.1753 33860TIP3 H263090 10.069 5.425 0.274 -0.0574 -0.0157 -0.5549 33861TIP3 OH263091 7.361 9.235 7.765 -0.0227 -0.3124 0.1346 33861TIP3 H163092 7.334 9.158 7.816 -1.3220 -0.6554 -1.0124 33861TIP3 H263093 7.313 9.308 7.804 0.9119 -0.1337 0.9749 33862TIP3 OH263094 5.722 0.322 1.353 -0.1921 0.0036 0.1900 33862TIP3 H163095 5.727 0.283 1.266 -1.6824 0.2281 -0.0156 33862TIP3 H263096 5.703 0.248 1.411 -1.1335 0.1373 0.0565 33863TIP3 OH263097 0.728 3.638 10.080 -0.5821 0.5700 0.3642 33863TIP3 H163098 0.773 3.715 10.115 0.2340 0.7247 -0.9587 33863TIP3 H263099 0.792 3.599 10.020 -2.2872 0.9370 -1.7887 33864TIP3 OH263100 1.014 3.123 0.923 0.0561 0.2475 -0.4294 33864TIP3 H163101 1.041 3.033 0.902 -0.2219 -0.5988 2.3885 33864TIP3 H263102 0.937 3.112 0.979 1.0085 2.1334 1.3860 33865TIP3 OH263103 0.038 6.403 2.588 0.3172 -0.3452 -0.8195 33865TIP3 H163104 0.055 6.309 2.593 1.1636 -0.1508 0.3522 33865TIP3 H263105 12.123 6.414 2.634 0.8195 -0.3804 0.1087 33866TIP3 OH263106 8.823 3.395 4.108 -0.3704 -0.2871 0.2883 33866TIP3 H163107 8.841 3.339 4.032 3.1045 3.8556 -2.4050 33866TIP3 H263108 8.732 3.422 4.096 -0.1406 -0.3376 -2.1229 33867TIP3 OH263109 11.641 7.027 1.233 -0.4841 -0.0113 -0.3075 33867TIP3 H163110 11.706 6.981 1.181 -2.1558 -3.4416 0.3492 33867TIP3 H263111 11.590 7.077 1.169 0.5112 -0.1919 -1.2727 33868TIP3 OH263112 11.555 6.386 9.758 0.1793 -0.6155 0.2656 33868TIP3 H163113 11.588 6.476 9.752 2.2076 -1.2803 0.6557 33868TIP3 H263114 11.500 6.385 9.836 -4.2341 1.4855 -2.4358 33869TIP3 OH263115 10.394 8.354 8.445 -0.4035 -0.1626 -0.5848 33869TIP3 H163116 10.326 8.352 8.513 -1.1855 0.5251 -1.3233 33869TIP3 H263117 10.345 8.356 8.363 0.4092 2.9350 -1.1191 33870TIP3 OH263118 8.320 11.075 7.580 -0.1003 -0.2780 -0.4891 33870TIP3 H163119 8.326 11.089 7.485 0.9011 1.5389 -0.2205 33870TIP3 H263120 8.249 11.013 7.591 -1.2440 0.5981 -2.3646 33871TIP3 OH263121 10.116 0.512 8.591 0.7013 0.2450 -0.5813 33871TIP3 H163122 10.100 0.607 8.595 1.2273 0.3411 -0.6536 33871TIP3 H263123 10.065 0.483 8.516 -1.6115 0.0082 0.9847 33872TIP3 OH263124 0.484 7.206 0.349 -0.3611 0.4182 -0.2995 33872TIP3 H163125 0.574 7.217 0.319 -0.0807 0.1456 0.4426 33872TIP3 H263126 0.485 7.233 0.441 -0.5554 -1.6532 0.3544 33873TIP3 OH263127 7.348 1.035 3.373 -0.5694 0.0633 -0.0792 33873TIP3 H163128 7.369 0.942 3.376 -0.5688 0.0874 1.5430 33873TIP3 H263129 7.364 1.061 3.282 -0.8509 -1.5742 -0.6167 33874TIP3 OH263130 9.872 1.744 2.956 0.0902 -0.1586 -0.4598 33874TIP3 H163131 9.946 1.776 2.905 -0.7445 1.3253 -0.7972 33874TIP3 H263132 9.848 1.661 2.915 1.3109 -0.4705 -0.5716 33875TIP3 OH263133 8.396 1.359 2.971 0.2131 0.0396 0.5146 33875TIP3 H163134 8.490 1.351 2.983 0.2986 -2.7847 -1.0858 33875TIP3 H263135 8.385 1.404 2.888 0.1524 0.1052 0.5576 33876TIP3 OH263136 4.993 5.354 10.018 0.3727 -0.0402 -0.2756 33876TIP3 H163137 4.949 5.431 9.982 -0.5302 0.0944 1.0284 33876TIP3 H263138 4.924 5.305 10.062 1.2920 -0.4904 0.7322 33877TIP3 OH263139 1.492 5.383 11.035 -0.1340 -0.0163 0.3669 33877TIP3 H163140 1.501 5.452 0.032 1.0352 1.4495 -1.2908 33877TIP3 H263141 1.398 5.366 11.031 -0.2005 -0.6154 2.8402 33878TIP3 OH263142 1.127 9.222 1.443 -0.3899 -0.8825 0.0707 33878TIP3 H163143 1.133 9.140 1.492 0.3635 0.8826 3.1864 33878TIP3 H263144 1.211 9.265 1.460 -0.4833 0.2886 -2.0927 33879TIP3 OH263145 8.193 9.409 0.963 0.2203 0.6518 -0.8705 33879TIP3 H163146 8.269 9.464 0.976 0.5702 0.4901 -2.0518 33879TIP3 H263147 8.122 9.453 1.010 0.3821 2.3579 -2.1408 33880TIP3 OH263148 8.760 2.335 7.333 0.1666 0.0210 0.1385 33880TIP3 H163149 8.757 2.266 7.266 -0.1404 2.9286 -3.1079 33880TIP3 H263150 8.668 2.352 7.354 0.2791 -1.4370 2.0701 33881TIP3 OH263151 4.729 1.138 4.394 -0.4190 0.0916 -0.2374 33881TIP3 H163152 4.770 1.181 4.468 -0.2731 -0.2739 -0.1008 33881TIP3 H263153 4.647 1.102 4.429 0.4741 -1.6070 0.2103 33882TIP3 OH263154 11.370 2.568 10.601 -0.2269 0.8573 0.9038 33882TIP3 H163155 11.314 2.585 10.677 1.0475 2.8520 1.4708 33882TIP3 H263156 11.361 2.646 10.547 -0.5733 -0.2483 -0.7112 33883TIP3 OH263157 9.299 10.634 2.432 -0.4592 0.7214 0.3737 33883TIP3 H163158 9.357 10.698 2.473 -0.4007 -0.5496 2.4472 33883TIP3 H263159 9.212 10.658 2.463 -0.6395 0.7651 -0.1713 33884TIP3 OH263160 1.331 11.904 10.303 0.0895 0.4508 0.5161 33884TIP3 H163161 1.347 11.954 10.383 1.5147 1.7641 -0.5232 33884TIP3 H263162 1.380 11.823 10.315 -0.0240 0.4649 1.1232 33885TIP3 OH263163 2.839 6.709 8.029 0.5289 -0.2088 -0.1334 33885TIP3 H163164 2.815 6.619 8.050 -0.7258 -0.1648 -1.2973 33885TIP3 H263165 2.798 6.761 8.098 -1.1758 -0.3079 -1.0226 33886TIP3 OH263166 11.270 3.482 2.367 0.4466 -0.0368 0.3207 33886TIP3 H163167 11.278 3.390 2.393 1.1047 0.0944 0.6113 33886TIP3 H263168 11.278 3.480 2.271 -0.5542 -0.3759 0.2353 33887TIP3 OH263169 3.516 2.329 0.493 0.2924 -0.1565 -0.0268 33887TIP3 H163170 3.485 2.419 0.478 -0.0597 -0.0205 1.3820 33887TIP3 H263171 3.597 2.340 0.544 -0.6535 -0.6441 1.6520 33888TIP3 OH263172 4.363 7.478 10.207 -0.7698 0.3102 -0.6208 33888TIP3 H163173 4.302 7.538 10.165 -0.4099 -0.4927 -2.4050 33888TIP3 H263174 4.373 7.406 10.144 0.3268 -0.6385 0.5746 33889TIP3 OH263175 10.404 3.134 8.915 0.3386 0.5392 -0.5367 33889TIP3 H163176 10.496 3.147 8.892 0.3246 0.1646 -0.8137 33889TIP3 H263177 10.356 3.149 8.834 0.1084 1.2265 -0.2775 33890TIP3 OH263178 12.087 7.794 6.383 -0.7690 -0.6188 0.2204 33890TIP3 H163179 12.039 7.808 6.464 -0.0071 -0.6461 0.6840 33890TIP3 H263180 0.011 7.791 6.409 -0.3273 1.4018 -0.8679 33891TIP3 OH263181 12.021 8.744 2.512 0.4870 -0.2784 0.1031 33891TIP3 H163182 11.938 8.700 2.526 -1.6767 3.5419 0.6080 33891TIP3 H263183 12.021 8.765 2.418 -0.8854 2.6273 0.6526 33892TIP3 OH263184 8.444 6.027 9.515 0.0034 0.5544 -0.9250 33892TIP3 H163185 8.460 6.025 9.421 1.4527 0.9881 -0.7099 33892TIP3 H263186 8.486 6.107 9.545 0.7717 -0.2783 0.2904 33893TIP3 OH263187 3.809 7.415 9.532 -0.3635 0.4225 -0.4935 33893TIP3 H163188 3.806 7.462 9.615 0.6855 -0.9697 0.3880 33893TIP3 H263189 3.726 7.366 9.530 -0.6243 0.8615 -0.5201 33894TIP3 OH263190 7.669 4.996 2.653 -0.0368 0.4735 -0.5297 33894TIP3 H163191 7.631 4.967 2.736 -1.3853 0.6710 -1.0528 33894TIP3 H263192 7.647 4.927 2.591 -0.5257 1.1278 -1.0923 33895TIP3 OH263193 3.548 2.706 0.222 -0.6897 0.2461 0.3622 33895TIP3 H163194 3.473 2.757 0.192 -1.2456 -1.4773 -1.4292 33895TIP3 H263195 3.624 2.759 0.199 -1.2688 0.6648 -0.6369 33896TIP3 OH263196 0.330 3.224 9.983 0.1986 -0.8085 0.4385 33896TIP3 H163197 0.386 3.293 10.018 1.9983 -1.2616 -1.3645 33896TIP3 H263198 0.391 3.155 9.956 -1.0836 -0.8939 -2.6057 33897TIP3 OH263199 11.834 3.963 9.370 -0.4720 0.6688 -0.8738 33897TIP3 H163200 11.744 3.993 9.365 -0.7698 0.4900 1.8251 33897TIP3 H263201 11.828 3.868 9.358 -1.0335 0.3301 1.4982 33898TIP3 OH263202 9.631 7.264 2.252 0.2010 0.0133 0.5079 33898TIP3 H163203 9.724 7.255 2.232 0.0164 -0.8596 0.0264 33898TIP3 H263204 9.618 7.212 2.331 -0.0013 -0.3852 0.2142 33899TIP3 OH263205 8.059 2.238 1.659 0.0996 0.3416 -0.1162 33899TIP3 H163206 8.061 2.292 1.738 -0.5459 0.7594 -0.3824 33899TIP3 H263207 8.039 2.150 1.691 1.8765 0.0939 0.3935 33900TIP3 OH263208 11.390 9.403 8.684 -0.1140 -0.0241 0.1107 33900TIP3 H163209 11.328 9.349 8.634 -1.0364 2.7988 -2.0625 33900TIP3 H263210 11.365 9.389 8.776 -0.8418 -2.5220 -0.3909 33901TIP3 OH263211 2.463 11.618 10.705 -0.4547 -0.7979 0.0580 33901TIP3 H163212 2.511 11.600 10.624 -2.2903 -1.1251 -1.0184 33901TIP3 H263213 2.519 11.583 10.774 1.8224 0.7280 -0.8885 33902TIP3 OH263214 11.692 11.383 3.913 -0.0347 -0.7235 -0.6164 33902TIP3 H163215 11.607 11.345 3.888 -1.2712 0.5533 1.3604 33902TIP3 H263216 11.725 11.323 3.980 -0.4877 -0.0660 0.2238 33903TIP3 OH263217 10.206 2.388 1.097 0.0389 0.0107 0.5025 33903TIP3 H163218 10.148 2.429 1.161 -0.4280 -1.3940 1.0276 33903TIP3 H263219 10.264 2.458 1.068 -2.1455 1.5916 -0.3376 33904TIP3 OH263220 9.352 3.710 2.410 0.1501 0.4570 -0.3567 33904TIP3 H163221 9.427 3.678 2.460 -0.0735 0.2325 -0.1561 33904TIP3 H263222 9.387 3.730 2.323 0.4764 0.5333 -0.2093 33905TIP3 OH263223 4.529 7.678 2.924 0.1359 -0.4995 -0.1469 33905TIP3 H163224 4.443 7.721 2.922 -0.3418 -1.4221 -0.0497 33905TIP3 H263225 4.575 7.720 2.997 -0.6649 -0.7793 0.5347 33906TIP3 OH263226 6.251 2.221 9.498 -0.4898 0.2411 0.1849 33906TIP3 H163227 6.277 2.130 9.508 2.0833 0.9068 0.3739 33906TIP3 H263228 6.160 2.218 9.468 -0.7030 -2.3360 0.9210 33907TIP3 OH263229 1.277 0.750 3.316 0.0672 0.1772 -0.0533 33907TIP3 H163230 1.191 0.758 3.358 -0.3261 -1.9624 -0.3037 33907TIP3 H263231 1.317 0.836 3.326 -2.0726 1.2151 0.1347 33908TIP3 OH263232 8.618 9.696 7.886 0.5974 -0.0649 0.1981 33908TIP3 H163233 8.657 9.684 7.800 -1.2325 0.7865 -0.8060 33908TIP3 H263234 8.683 9.746 7.936 1.3568 0.1262 -0.9601 33909TIP3 OH263235 4.669 8.262 8.674 1.0255 -0.0835 0.0303 33909TIP3 H163236 4.753 8.306 8.686 0.5327 0.4804 1.6627 33909TIP3 H263237 4.656 8.212 8.755 -0.6247 0.5663 0.2143 33910TIP3 OH263238 7.719 10.370 1.585 -0.1467 -0.2404 -0.0335 33910TIP3 H163239 7.624 10.362 1.589 -0.1831 0.4661 2.9341 33910TIP3 H263240 7.736 10.464 1.594 0.8145 -0.5222 1.4611 33911TIP3 OH263241 2.097 9.703 9.375 0.0383 -0.5013 0.4594 33911TIP3 H163242 2.058 9.791 9.377 -2.0462 -1.2921 -1.4839 33911TIP3 H263243 2.191 9.720 9.374 -0.3019 1.7720 -0.4909 33912TIP3 OH263244 11.637 5.872 0.551 0.8155 0.7912 0.1038 33912TIP3 H163245 11.587 5.862 0.471 -0.6672 -2.4593 1.2364 33912TIP3 H263246 11.728 5.860 0.524 0.4974 1.2991 -1.2655 33913TIP3 OH263247 6.848 4.026 1.297 0.0085 -0.2078 -0.1687 33913TIP3 H163248 6.907 3.951 1.294 -0.6933 -0.8476 1.1318 33913TIP3 H263249 6.894 4.096 1.250 0.6144 -1.4802 -1.5507 33914TIP3 OH263250 4.154 9.771 7.898 0.3593 -0.0146 -0.1536 33914TIP3 H163251 4.199 9.849 7.866 1.5890 -1.7644 -3.1159 33914TIP3 H263252 4.178 9.702 7.835 -0.4562 -2.8600 2.4085 33915TIP3 OH263253 4.495 10.357 2.256 0.3611 -0.6082 -0.3236 33915TIP3 H163254 4.554 10.346 2.182 0.8226 -0.0680 -0.0513 33915TIP3 H263255 4.535 10.306 2.326 -0.2449 -1.3814 -0.5306 33916TIP3 OH263256 8.475 0.347 9.142 0.2436 -0.5136 0.4184 33916TIP3 H163257 8.544 0.397 9.100 0.1441 -1.0175 -0.3536 33916TIP3 H263258 8.396 0.365 9.090 0.1728 -1.3244 0.2341 33917TIP3 OH263259 3.641 8.715 0.616 0.0355 -0.1720 -0.0426 33917TIP3 H163260 3.709 8.727 0.550 0.0255 0.3629 0.0380 33917TIP3 H263261 3.560 8.709 0.566 -0.0748 1.0849 -0.0532 33918TIP3 OH263262 8.982 8.770 7.931 0.3409 0.5039 0.0704 33918TIP3 H163263 9.000 8.859 7.901 1.2786 0.2239 -0.2441 33918TIP3 H263264 8.950 8.723 7.854 0.5122 0.3887 0.0683 33919TIP3 OH263265 4.233 4.420 1.973 0.1122 -0.3860 0.2619 33919TIP3 H163266 4.220 4.326 1.969 1.9682 -0.7817 1.8834 33919TIP3 H263267 4.319 4.431 2.015 -0.2599 2.0349 0.5669 33920TIP3 OH263268 10.795 5.536 3.206 -0.1823 0.2995 -0.0212 33920TIP3 H163269 10.740 5.460 3.221 -0.6014 0.8484 1.4549 33920TIP3 H263270 10.860 5.508 3.142 -2.0441 -0.4265 -1.6787 33921TIP3 OH263271 1.529 9.394 0.743 0.3718 -0.1404 -0.3258 33921TIP3 H163272 1.469 9.465 0.721 0.0261 -0.0049 0.9434 33921TIP3 H263273 1.616 9.431 0.731 0.1938 0.0637 -0.9889 33922TIP3 OH263274 7.054 5.333 9.666 0.4601 0.1228 0.6542 33922TIP3 H163275 6.970 5.293 9.644 -0.4732 1.3467 1.7646 33922TIP3 H263276 7.118 5.264 9.653 -0.8027 -1.0629 0.4494 33923TIP3 OH263277 12.026 9.987 9.014 -0.2287 0.2761 0.1586 33923TIP3 H163278 11.961 9.954 8.952 1.9565 -1.2288 -1.4891 33923TIP3 H263279 12.052 10.072 8.979 -0.3035 0.2445 0.0286 33924TIP3 OH263280 0.389 10.435 0.484 -0.3632 0.3057 0.3348 33924TIP3 H163281 0.325 10.370 0.513 0.9897 -2.0571 -1.5264 33924TIP3 H263282 0.403 10.492 0.560 -2.3517 -0.9697 1.7455 33925TIP3 OH263283 9.292 1.140 3.319 0.7447 -0.0106 0.2450 33925TIP3 H163284 9.368 1.086 3.296 1.4967 0.3974 1.6515 33925TIP3 H263285 9.291 1.140 3.415 -1.4478 -0.5639 0.2603 33926TIP3 OH263286 10.677 7.844 8.158 0.5261 0.1501 -0.0087 33926TIP3 H163287 10.668 7.930 8.117 0.9789 -1.0086 -2.7798 33926TIP3 H263288 10.749 7.856 8.220 0.7680 1.7012 -0.5231 33927TIP3 OH263289 0.753 3.793 7.557 0.3753 0.0921 -0.9255 33927TIP3 H163290 0.765 3.876 7.511 0.7517 0.0252 -0.9486 33927TIP3 H263291 0.841 3.757 7.565 0.6171 0.9694 1.4605 33928TIP3 OH263292 9.820 0.038 1.392 -0.1289 0.3651 -0.3524 33928TIP3 H163293 9.795 12.154 1.469 2.7461 -0.7554 -0.0765 33928TIP3 H263294 9.782 12.159 1.318 2.7969 -2.6685 -0.1733 33929TIP3 OH263295 11.308 4.195 0.881 0.6603 -0.5073 0.2252 33929TIP3 H163296 11.329 4.222 0.970 0.0207 0.3569 0.1213 33929TIP3 H263297 11.223 4.235 0.862 1.1184 -0.0534 -1.0289 33930TIP3 OH263298 3.398 4.459 5.235 0.0868 -0.0835 -0.3422 33930TIP3 H163299 3.344 4.463 5.156 0.0009 -0.2457 -0.2920 33930TIP3 H263300 3.359 4.523 5.294 -0.1669 -0.3347 -0.2340 33931TIP3 OH263301 1.321 12.127 3.693 0.4242 -0.8436 -0.2519 33931TIP3 H163302 1.397 0.011 3.667 1.1469 -0.5965 2.0762 33931TIP3 H263303 1.246 0.015 3.677 1.1252 0.6550 1.3717 33932TIP3 OH263304 0.699 7.763 8.855 -0.2212 -0.0603 -0.0559 33932TIP3 H163305 0.614 7.801 8.830 1.7232 2.1219 -4.4847 33932TIP3 H263306 0.743 7.834 8.902 0.2262 0.0011 -0.5539 33933TIP3 OH263307 1.075 1.078 8.738 0.1920 -0.1014 0.3670 33933TIP3 H163308 1.070 1.033 8.654 -1.0256 0.7169 -0.0251 33933TIP3 H263309 0.989 1.118 8.749 0.9858 1.4707 1.0699 33934TIP3 OH263310 11.096 12.117 1.256 0.3869 -0.9656 -0.2609 33934TIP3 H163311 11.050 12.096 1.336 0.7708 -2.2463 -0.3583 33934TIP3 H263312 11.031 12.162 1.201 -0.1259 -0.8936 0.4011 33935TIP3 OH263313 1.863 7.852 10.554 0.1373 0.1888 0.1034 33935TIP3 H163314 1.931 7.916 10.573 0.2535 -0.0266 0.4241 33935TIP3 H263315 1.801 7.899 10.499 -1.0042 1.3214 2.2285 33936TIP3 OH263316 8.686 9.161 9.590 -0.1821 0.4786 0.3196 33936TIP3 H163317 8.651 9.084 9.634 2.5270 -0.0678 1.7147 33936TIP3 H263318 8.729 9.126 9.512 1.0147 0.5226 0.9334 33937TIP3 OH263319 9.424 0.777 7.917 0.1686 -0.2265 0.2034 33937TIP3 H163320 9.424 0.863 7.959 -1.2368 0.5758 -1.3462 33937TIP3 H263321 9.381 0.791 7.833 3.2736 -1.6643 -1.8035 33938TIP3 OH263322 7.832 5.548 9.936 0.3309 -0.4024 0.1077 33938TIP3 H163323 7.828 5.458 9.969 0.6879 -0.8405 -0.9690 33938TIP3 H263324 7.759 5.593 9.978 -0.9752 -1.6754 -0.6791 33939TIP3 OH263325 9.038 2.706 9.260 0.3064 0.1077 0.7624 33939TIP3 H163326 9.031 2.716 9.165 0.3866 1.4870 0.8823 33939TIP3 H263327 9.046 2.796 9.293 1.5845 -0.4102 1.9656 33940TIP3 OH263328 5.350 3.464 9.624 -0.0349 -0.0427 -0.1877 33940TIP3 H163329 5.394 3.520 9.688 -2.6055 1.5996 0.2980 33940TIP3 H263330 5.314 3.392 9.675 -0.2838 0.1373 -0.1041 33941TIP3 OH263331 10.541 8.493 2.852 -0.6827 0.3489 0.5130 33941TIP3 H163332 10.541 8.586 2.831 -0.7929 0.3409 0.4766 33941TIP3 H263333 10.533 8.450 2.767 1.3479 0.2634 0.2955 33942TIP3 OH263334 7.898 9.058 10.060 0.0500 -0.4920 0.1525 33942TIP3 H163335 7.836 9.015 10.118 -1.1256 0.4640 -0.3618 33942TIP3 H263336 7.898 9.149 10.089 -2.1874 0.5234 -2.5983 33943TIP3 OH263337 5.193 7.536 1.153 0.6265 0.5639 0.1513 33943TIP3 H163338 5.126 7.560 1.216 0.5556 0.1534 0.2345 33943TIP3 H263339 5.145 7.512 1.074 0.5716 -1.2948 0.7155 33944TIP3 OH263340 11.751 8.476 1.890 -0.8816 0.8719 0.1556 33944TIP3 H163341 11.686 8.426 1.840 -0.4076 0.5210 -0.1150 33944TIP3 H263342 11.741 8.443 1.980 -0.4559 0.1636 -0.0527 33945TIP3 OH263343 11.847 3.482 8.303 0.3138 0.5486 0.0436 33945TIP3 H163344 11.858 3.457 8.211 -1.2338 -1.4509 0.3315 33945TIP3 H263345 11.935 3.474 8.340 0.6612 -0.2733 -0.8988 33946TIP3 OH263346 10.488 5.576 8.029 0.1077 0.2479 -0.5185 33946TIP3 H163347 10.539 5.562 8.109 -1.8510 -1.3498 0.5316 33946TIP3 H263348 10.498 5.669 8.010 -0.9465 1.1673 2.7606 33947TIP3 OH263349 7.878 8.825 9.743 0.1174 -0.0138 -0.2603 33947TIP3 H163350 7.864 8.730 9.736 0.8915 -0.0699 -1.4947 33947TIP3 H263351 7.803 8.863 9.696 1.1568 -0.1368 -2.1236 33948TIP3 OH263352 6.920 1.717 7.745 0.5190 -0.2552 -0.8834 33948TIP3 H163353 6.879 1.666 7.675 0.1455 0.4350 -1.1812 33948TIP3 H263354 6.903 1.667 7.825 2.2666 -1.8361 -1.4527 33949TIP3 OH263355 0.754 11.821 1.826 -0.0491 0.1957 0.4101 33949TIP3 H163356 0.777 11.896 1.880 -0.5008 2.0962 -1.8641 33949TIP3 H263357 0.703 11.858 1.754 -1.0300 -2.4359 -0.3715 33950TIP3 OH263358 10.635 9.941 10.542 -0.1057 -0.5682 -1.2317 33950TIP3 H163359 10.578 9.964 10.468 0.6020 0.8264 -1.3816 33950TIP3 H263360 10.679 10.023 10.564 -0.4986 -0.8903 0.9374 33951TIP3 OH263361 11.191 10.703 3.102 0.5352 -0.5713 -0.3104 33951TIP3 H163362 11.207 10.631 3.163 -0.0331 -1.4182 -1.1354 33951TIP3 H263363 11.167 10.777 3.159 2.7278 -0.5258 0.6463 33952TIP3 OH263364 2.483 10.615 10.097 0.3967 0.0830 0.0700 33952TIP3 H163365 2.403 10.590 10.142 0.8465 -0.7108 0.4517 33952TIP3 H263366 2.490 10.710 10.112 -1.4475 0.5395 -1.5964 33953TIP3 OH263367 5.297 10.530 10.800 0.2950 -0.0484 -0.4584 33953TIP3 H163368 5.326 10.609 10.753 -1.1490 -0.4492 -2.1234 33953TIP3 H263369 5.378 10.488 10.827 1.1146 1.6839 -0.0614 33954TIP3 OH263370 11.863 6.551 10.533 -0.5844 0.4176 -0.2187 33954TIP3 H163371 11.828 6.558 10.445 -0.6261 -0.7813 -0.3154 33954TIP3 H263372 11.820 6.474 10.570 -1.4471 1.5498 1.2713 33955TIP3 OH263373 4.645 6.524 9.012 0.1276 -0.1969 -0.0745 33955TIP3 H163374 4.627 6.577 8.934 -0.4660 0.0562 0.2295 33955TIP3 H263375 4.584 6.557 9.078 2.2023 1.2433 1.2586 33956TIP3 OH263376 6.360 4.398 4.346 0.0322 0.7482 0.1965 33956TIP3 H163377 6.352 4.482 4.302 1.1450 0.8255 0.1190 33956TIP3 H263378 6.351 4.332 4.277 0.0155 0.8178 0.1333 33957TIP3 OH263379 5.278 8.286 7.855 0.4396 0.2667 0.0554 33957TIP3 H163380 5.358 8.324 7.891 -0.2749 3.2732 -1.1383 33957TIP3 H263381 5.211 8.302 7.922 0.7842 -2.4932 1.1748 33958TIP3 OH263382 5.835 7.460 9.167 -0.4164 0.2627 0.4267 33958TIP3 H163383 5.931 7.461 9.172 -0.4413 -0.5826 1.3614 33958TIP3 H263384 5.808 7.526 9.231 -0.4773 -0.8785 1.6154 33959TIP3 OH263385 8.092 6.062 0.862 0.0239 0.1063 -0.2224 33959TIP3 H163386 8.019 6.044 0.803 -0.6989 2.0820 -0.0253 33959TIP3 H263387 8.054 6.055 0.950 -0.0717 1.5054 -0.1254 33960TIP3 OH263388 3.178 3.275 10.317 -0.1471 0.0080 0.1825 33960TIP3 H163389 3.130 3.288 10.236 1.4441 1.4324 -0.5923 33960TIP3 H263390 3.129 3.208 10.364 -0.4789 -1.7202 -2.4533 33961TIP3 OH263391 4.242 11.776 9.632 0.4827 0.4338 -0.7799 33961TIP3 H163392 4.265 11.839 9.701 -3.1205 -1.3757 2.5058 33961TIP3 H263393 4.316 11.716 9.629 0.8111 0.6105 1.6117 33962TIP3 OH263394 0.741 11.930 6.519 -0.5446 -0.6063 0.0093 33962TIP3 H163395 0.836 11.927 6.532 -0.1059 -1.8884 -2.7100 33962TIP3 H263396 0.713 12.011 6.561 1.7216 -0.2698 1.0116 33963TIP3 OH263397 1.630 10.522 0.117 -0.1272 -0.4108 0.2184 33963TIP3 H163398 1.544 10.547 0.151 0.8192 -0.3412 2.7754 33963TIP3 H263399 1.667 10.603 0.082 0.1620 0.3183 2.1272 33964TIP3 OH263400 9.338 7.951 0.565 -0.5004 0.0049 0.1223 33964TIP3 H163401 9.340 8.039 0.527 1.1122 -1.0061 -2.3673 33964TIP3 H263402 9.428 7.921 0.561 -1.1432 -2.0607 0.1503 33965TIP3 OH263403 11.501 7.079 8.521 -0.0417 0.7917 -0.3555 33965TIP3 H163404 11.485 7.107 8.611 1.2031 2.1270 -0.5199 33965TIP3 H263405 11.596 7.078 8.512 -0.0322 -1.9973 -0.8840 33966TIP3 OH263406 0.199 11.393 8.466 -0.5253 0.3095 0.0581 33966TIP3 H163407 0.225 11.305 8.439 -4.5147 -0.6511 -1.3515 33966TIP3 H263408 0.118 11.380 8.515 -0.1469 3.1158 1.6392 33967TIP3 OH263409 0.710 11.639 9.875 0.0380 0.1773 -0.1720 33967TIP3 H163410 0.739 11.679 9.793 -0.8247 0.9684 -0.1068 33967TIP3 H263411 0.756 11.555 9.879 0.8253 0.5636 -0.9885 33968TIP3 OH263412 11.086 3.055 0.033 -0.4836 0.3788 -0.2961 33968TIP3 H163413 11.178 3.064 0.058 -0.3287 -1.1503 -0.2578 33968TIP3 H263414 11.041 3.118 0.090 0.4096 0.3423 0.4855 33969TIP3 OH263415 8.267 1.756 9.520 0.5575 0.3358 -0.6579 33969TIP3 H163416 8.253 1.689 9.453 0.2375 0.5035 -0.7628 33969TIP3 H263417 8.243 1.712 9.602 -2.2773 1.0769 -0.9771 33970TIP3 OH263418 0.145 4.986 7.188 -0.0242 -0.3505 0.2200 33970TIP3 H163419 0.107 4.959 7.272 1.7752 -0.6189 0.9893 33970TIP3 H263420 0.165 4.904 7.143 1.0956 -0.2655 0.5288 33971TIP3 OH263421 11.348 4.751 9.485 -0.5774 -0.4367 0.4206 33971TIP3 H163422 11.432 4.712 9.458 0.1758 1.7600 -0.6015 33971TIP3 H263423 11.372 4.816 9.551 -1.6179 -0.5100 0.8892 33972TIP3 OH263424 11.941 10.538 1.084 -0.2405 -0.1105 0.4953 33972TIP3 H163425 12.036 10.531 1.069 -0.0802 1.0857 0.8293 33972TIP3 H263426 11.918 10.624 1.049 -1.8149 -1.6241 -2.4857 33973TIP3 OH263427 9.407 1.633 2.569 0.4923 -0.4408 -0.2378 33973TIP3 H163428 9.387 1.636 2.475 -0.8168 -2.0027 -0.0657 33973TIP3 H263429 9.325 1.660 2.611 0.8486 -0.4433 0.4615 33974TIP3 OH263430 0.810 1.602 2.772 -0.1196 0.2362 0.4094 33974TIP3 H163431 0.778 1.675 2.826 -1.3919 -1.0335 1.4536 33974TIP3 H263432 0.905 1.604 2.782 0.1704 3.3066 -1.6790 33975TIP3 OH263433 11.574 5.312 2.726 0.2049 -0.7429 -0.4254 33975TIP3 H163434 11.594 5.343 2.638 -1.3166 0.6641 -0.3209 33975TIP3 H263435 11.600 5.384 2.783 -0.2770 -1.0065 0.1372 33976TIP3 OH263436 5.141 6.286 2.950 0.3541 0.7744 0.5201 33976TIP3 H163437 5.058 6.265 2.993 0.0909 1.4748 0.3584 33976TIP3 H263438 5.208 6.250 3.009 -0.0336 0.9105 1.0491 33977TIP3 OH263439 4.269 10.319 9.018 -0.2487 0.1285 0.4423 33977TIP3 H163440 4.182 10.290 9.047 -0.1873 0.8054 1.3273 33977TIP3 H263441 4.256 10.348 8.928 -0.4911 -1.7966 -0.1910 33978TIP3 OH263442 7.506 5.099 7.909 -0.0898 -0.0793 -0.4761 33978TIP3 H163443 7.461 5.180 7.884 0.2948 0.7206 1.2388 33978TIP3 H263444 7.521 5.054 7.826 -0.7919 1.3470 -1.4388 33979TIP3 OH263445 0.904 2.749 0.084 -0.0413 0.2510 -0.1611 33979TIP3 H163446 0.857 2.828 0.111 -0.6042 -0.3503 0.6966 33979TIP3 H263447 0.986 2.752 0.134 -0.7317 -0.4550 1.0659 33980TIP3 OH263448 8.932 2.245 1.494 -0.1203 -0.0899 0.2500 33980TIP3 H163449 8.980 2.168 1.462 0.8725 0.3035 0.7543 33980TIP3 H263450 8.904 2.290 1.414 -0.4321 -0.7874 -0.0500 33981TIP3 OH263451 8.663 2.696 9.709 0.4698 -0.0991 0.2282 33981TIP3 H163452 8.734 2.643 9.674 0.0837 -0.2078 -0.3969 33981TIP3 H263453 8.636 2.751 9.636 0.0511 0.0946 0.5269 33982TIP3 OH263454 2.582 1.008 9.383 -0.0279 0.3011 -0.5830 33982TIP3 H163455 2.643 1.051 9.443 -0.0720 1.9872 -1.6723 33982TIP3 H263456 2.629 1.006 9.300 -0.1437 -1.5792 -0.6423 33983TIP3 OH263457 10.023 9.396 10.482 0.3501 0.5314 -0.2486 33983TIP3 H163458 9.950 9.339 10.459 0.0203 0.7558 0.2223 33983TIP3 H263459 10.052 9.364 10.568 -0.6870 1.8803 0.6400 33984TIP3 OH263460 0.113 7.982 9.006 0.0124 0.1262 0.1027 33984TIP3 H163461 0.065 7.907 8.971 -2.4574 0.8060 1.7772 33984TIP3 H263462 0.047 8.033 9.052 1.5294 3.4818 -1.1238 33985TIP3 OH263463 1.071 4.215 0.229 -0.4608 -0.0839 -0.7128 33985TIP3 H163464 1.107 4.269 0.159 0.3994 -0.9835 -0.9911 33985TIP3 H263465 1.103 4.127 0.210 0.7812 -0.1592 1.4347 33986TIP3 OH263466 0.929 3.248 3.290 0.2498 -0.4068 0.4029 33986TIP3 H163467 0.914 3.334 3.251 -1.3233 -0.4594 0.8305 33986TIP3 H263468 0.882 3.187 3.234 0.5009 -0.8697 0.6879 33987TIP3 OH263469 4.310 11.084 1.990 -0.4137 -0.4841 -0.4022 33987TIP3 H163470 4.260 11.042 2.060 2.3413 -0.5564 1.6475 33987TIP3 H263471 4.324 11.015 1.926 -1.3552 -0.9295 -0.1493 33988TIP3 OH263472 8.535 2.302 8.895 0.4404 0.0418 -0.5029 33988TIP3 H163473 8.592 2.368 8.854 0.3312 1.9680 2.1956 33988TIP3 H263474 8.448 2.340 8.891 0.3936 0.1709 1.2027 33989TIP3 OH263475 10.417 8.750 1.761 0.3125 0.0104 -0.2386 33989TIP3 H163476 10.413 8.770 1.668 0.3866 0.6173 -0.1186 33989TIP3 H263477 10.510 8.751 1.782 0.2367 1.8251 0.2250 33990TIP3 OH263478 10.930 10.024 8.343 0.0589 0.0123 0.1216 33990TIP3 H163479 10.932 10.015 8.438 -0.3912 0.9492 0.2325 33990TIP3 H263480 10.986 10.099 8.324 0.5994 -0.5085 -0.4105 33991TIP3 OH263481 0.747 6.267 2.311 0.6601 -0.2866 -0.0757 33991TIP3 H163482 0.737 6.288 2.219 1.7106 1.5449 0.1904 33991TIP3 H263483 0.658 6.250 2.342 0.0361 1.1913 -0.9578 33992TIP3 OH263484 11.145 7.993 1.149 0.6156 0.8120 0.7598 33992TIP3 H163485 11.052 7.979 1.136 1.1122 -1.4609 -1.2148 33992TIP3 H263486 11.155 8.007 1.243 -1.3145 -3.4974 1.8620 33993TIP3 OH263487 11.493 2.191 1.444 -0.1215 0.7643 -0.5120 33993TIP3 H163488 11.553 2.178 1.370 0.7469 1.3093 0.0874 33993TIP3 H263489 11.448 2.274 1.424 -0.5718 0.4376 -0.8805 33994TIP3 OH263490 0.975 1.063 9.764 -0.4487 0.1025 0.5774 33994TIP3 H163491 0.904 1.071 9.827 -0.9614 0.8991 -0.0804 33994TIP3 H263492 1.009 1.152 9.755 -2.7218 0.8304 -2.8906 33995TIP3 OH263493 4.491 3.113 8.330 -0.1753 -0.3806 0.0247 33995TIP3 H163494 4.531 3.041 8.281 -0.9057 -1.9689 1.6708 33995TIP3 H263495 4.557 3.137 8.395 -0.0481 0.2768 -0.3348 33996TIP3 OH263496 8.130 4.225 2.925 -0.2646 -0.7235 -0.9165 33996TIP3 H163497 8.068 4.243 2.855 -1.0599 -0.3582 -0.1297 33996TIP3 H263498 8.216 4.238 2.884 -0.7113 2.1340 -1.1589 33997TIP3 OH263499 0.822 7.385 0.638 -0.1164 0.8197 -0.1993 33997TIP3 H163500 0.820 7.326 0.714 -0.8479 1.6673 0.4450 33997TIP3 H263501 0.804 7.472 0.673 -3.4642 0.8742 -1.6805 33998TIP3 OH263502 1.832 7.642 0.825 0.2403 0.2729 -0.2889 33998TIP3 H163503 1.806 7.728 0.856 0.6911 0.0361 0.8009 33998TIP3 H263504 1.913 7.657 0.777 -0.4201 0.6319 -1.3268 33999TIP3 OH263505 4.809 4.650 9.173 -0.0423 0.0219 0.2972 33999TIP3 H163506 4.832 4.736 9.207 -0.8485 -0.1800 1.4148 33999TIP3 H263507 4.892 4.614 9.141 0.1922 1.4830 -0.8942 34000TIP3 OH263508 7.147 6.730 7.953 0.3744 -0.5869 -0.2924 34000TIP3 H163509 7.151 6.826 7.953 -0.2051 -0.5589 -0.2410 34000TIP3 H263510 7.089 6.708 7.880 2.6175 -1.0217 -2.0654 34001TIP3 OH263511 6.325 10.325 2.987 0.4295 0.0757 0.0381 34001TIP3 H163512 6.270 10.376 3.048 1.3685 0.9287 0.1923 34001TIP3 H263513 6.404 10.305 3.037 0.8403 0.0242 -0.6192 34002TIP3 OH263514 2.290 10.316 7.723 0.8103 0.4555 0.2333 34002TIP3 H163515 2.315 10.228 7.752 0.8196 0.3209 -0.1699 34002TIP3 H263516 2.201 10.306 7.691 0.5910 0.7273 0.7587 34003TIP3 OH263517 5.517 2.694 2.887 0.2598 -0.4964 -0.5322 34003TIP3 H163518 5.466 2.709 2.967 0.8677 1.3999 -0.4467 34003TIP3 H263519 5.454 2.701 2.816 0.2395 1.3642 -0.3947 34004TIP3 OH263520 10.565 7.877 2.519 -0.5688 -0.5718 -0.1254 34004TIP3 H163521 10.549 7.957 2.570 1.6263 0.0253 -0.2659 34004TIP3 H263522 10.510 7.811 2.561 -0.9651 0.5571 1.2456 34005TIP3 OH263523 9.913 2.189 3.904 -0.3507 1.0054 0.7920 34005TIP3 H163524 9.979 2.257 3.918 0.2719 0.7949 -0.8497 34005TIP3 H263525 9.920 2.132 3.981 0.9451 1.3406 0.9507 34006TIP3 OH263526 0.993 3.501 8.771 -0.0320 -0.1234 -0.2487 34006TIP3 H163527 1.035 3.454 8.842 -0.2451 0.7148 0.4477 34006TIP3 H263528 0.915 3.449 8.750 -2.1522 1.5133 2.7862 34007TIP3 OH263529 4.788 4.833 1.332 -0.5103 0.0876 0.0477 34007TIP3 H163530 4.704 4.878 1.346 0.6560 2.0835 1.2728 34007TIP3 H263531 4.851 4.905 1.324 1.0711 -1.3631 -1.0276 34008TIP3 OH263532 6.030 3.507 2.809 -0.3988 0.4853 -0.2763 34008TIP3 H163533 5.998 3.581 2.757 -0.2858 0.1220 -0.8753 34008TIP3 H263534 5.983 3.431 2.774 0.3685 0.0938 -0.4857 34009TIP3 OH263535 5.173 9.388 7.567 1.0060 0.4159 -0.4415 34009TIP3 H163536 5.114 9.331 7.616 1.0670 -0.9779 -1.9252 34009TIP3 H263537 5.115 9.438 7.509 1.1585 0.1642 -0.8085 34010TIP3 OH263538 8.181 0.304 1.968 0.4210 -0.8975 -0.0588 34010TIP3 H163539 8.129 0.290 1.888 -1.5906 -1.2159 1.2438 34010TIP3 H263540 8.119 0.291 2.040 1.8989 0.5032 1.5653 34011TIP3 OH263541 8.713 4.073 9.309 -0.4625 0.6406 -0.3109 34011TIP3 H163542 8.771 4.051 9.381 -2.6619 0.9116 1.6527 34011TIP3 H263543 8.710 4.169 9.308 -0.0634 0.6531 -1.1069 34012TIP3 OH263544 2.378 10.199 0.332 0.2380 -0.1987 -0.3843 34012TIP3 H163545 2.454 10.171 0.280 0.6669 -1.7776 0.9723 34012TIP3 H263546 2.402 10.285 0.365 0.2431 0.5276 -2.1745 34013TIP3 OH263547 11.755 7.390 7.645 -0.4529 -0.0224 0.6512 34013TIP3 H163548 11.803 7.340 7.712 0.9825 -0.9001 -0.9578 34013TIP3 H263549 11.742 7.329 7.573 -0.0814 1.4532 -0.7317 34014TIP3 OH263550 2.377 0.588 4.487 0.1914 0.1354 -0.2025 34014TIP3 H163551 2.387 0.509 4.541 -0.5932 -0.2108 -0.5487 34014TIP3 H263552 2.338 0.556 4.405 1.0156 0.7032 -0.8370 34015TIP3 OH263553 4.930 4.746 2.510 0.3733 -0.2979 0.1298 34015TIP3 H163554 4.992 4.743 2.584 0.0124 -1.3788 0.4051 34015TIP3 H263555 4.856 4.693 2.539 0.6639 -1.5847 -1.4001 34016TIP3 OH263556 0.074 2.878 1.496 -0.3892 0.1694 1.0109 34016TIP3 H163557 0.160 2.874 1.455 -0.4597 -2.6121 0.9321 34016TIP3 H263558 0.014 2.895 1.423 -0.1440 -0.7389 0.5792 34017TIP3 OH263559 6.408 1.973 8.550 0.3596 0.9310 0.1802 34017TIP3 H163560 6.364 1.905 8.499 -0.0996 0.7447 0.8024 34017TIP3 H263561 6.353 2.050 8.538 0.4390 0.9778 0.1183 34018TIP3 OH263562 3.689 8.503 2.957 -0.1780 0.4986 -0.4662 34018TIP3 H163563 3.735 8.451 2.890 1.9659 -0.5108 1.6370 34018TIP3 H263564 3.605 8.524 2.917 0.3110 -1.5127 -2.8142 34019TIP3 OH263565 12.136 9.540 10.588 -0.2837 -0.1189 0.3717 34019TIP3 H163566 12.041 9.545 10.585 -0.4016 0.7411 2.7784 34019TIP3 H263567 12.161 9.497 10.507 -2.5819 1.3825 -1.2656 34020TIP3 OH263568 1.758 9.467 9.017 -0.3229 0.0556 -0.2653 34020TIP3 H163569 1.736 9.528 8.947 -0.4237 -0.1533 -0.4187 34020TIP3 H263570 1.784 9.522 9.091 -1.1278 0.3027 -0.1556 34021TIP3 OH263571 7.817 1.409 0.045 0.0815 0.1526 0.4569 34021TIP3 H163572 7.863 1.341 0.094 -1.2896 1.3217 3.6454 34021TIP3 H263573 7.725 1.383 0.048 -0.0973 0.4832 -1.2614 34022TIP3 OH263574 11.607 8.251 7.374 0.4561 0.0390 -0.2589 34022TIP3 H163575 11.664 8.325 7.393 -0.4309 1.0835 -1.4870 34022TIP3 H263576 11.577 8.222 7.460 2.0566 0.0736 0.3390 34023TIP3 OH263577 4.848 8.174 1.724 0.5600 -0.2395 0.0741 34023TIP3 H163578 4.921 8.119 1.697 0.0620 -0.4759 -0.8500 34023TIP3 H263579 4.793 8.117 1.777 0.8501 -0.1667 0.4607 34024TIP3 OH263580 10.464 4.469 4.050 -0.1541 0.4735 0.2779 34024TIP3 H163581 10.411 4.404 4.003 0.0098 1.2058 -0.9703 34024TIP3 H263582 10.450 4.448 4.142 -2.2003 0.2868 -0.0084 34025TIP3 OH263583 7.324 0.051 8.306 1.3299 -0.4092 -0.5186 34025TIP3 H163584 7.325 0.085 8.216 3.1610 0.4400 -0.2234 34025TIP3 H263585 7.252 12.156 8.307 -0.4328 1.4803 -1.8481 34026TIP3 OH263586 5.821 3.629 8.902 0.0689 0.5399 -0.2439 34026TIP3 H163587 5.757 3.691 8.937 -0.2382 0.9454 -1.4744 34026TIP3 H263588 5.843 3.664 8.816 -0.7952 -1.5245 -1.3828 34027TIP3 OH263589 0.704 5.547 6.851 -0.5303 -0.1210 -0.3847 34027TIP3 H163590 0.663 5.625 6.887 0.0174 0.2173 -0.4701 34027TIP3 H263591 0.667 5.474 6.901 1.0774 0.4138 1.7158 34028TIP3 OH263592 10.654 8.323 7.099 -0.0911 -0.1275 -0.5361 34028TIP3 H163593 10.698 8.262 7.158 -0.3459 2.5393 2.7379 34028TIP3 H263594 10.718 8.341 7.031 1.0440 -1.8820 0.0176 34029TIP3 OH263595 10.008 1.069 9.963 0.1337 -0.0569 0.3452 34029TIP3 H163596 10.082 1.128 9.947 -0.8226 1.9757 2.7798 34029TIP3 H263597 9.934 1.111 9.921 -0.0783 -0.9434 -0.1864 34030TIP3 OH263598 11.386 2.537 11.004 -0.0606 0.2746 0.1813 34030TIP3 H163599 11.344 2.623 11.009 1.1325 1.2203 -3.1594 34030TIP3 H263600 11.326 2.485 10.951 0.4243 -0.0995 -0.0028 34031TIP3 OH263601 4.021 7.712 9.918 -0.2711 0.3561 0.5345 34031TIP3 H163602 4.002 7.618 9.916 0.4344 0.2042 0.9141 34031TIP3 H263603 4.012 7.737 10.010 -1.2926 0.8453 0.3190 34032TIP3 OH263604 5.904 8.618 0.015 0.1102 0.1158 0.3621 34032TIP3 H163605 5.840 8.580 11.022 1.4508 -0.7902 -0.5474 34032TIP3 H263606 5.976 8.555 0.016 1.3667 1.4964 0.7007 34033TIP3 OH263607 11.311 5.290 2.850 0.2769 -0.0077 0.1390 34033TIP3 H163608 11.398 5.293 2.809 0.3805 0.5023 0.4009 34033TIP3 H263609 11.315 5.213 2.907 0.2359 -0.5413 -0.5630 34034TIP3 OH263610 2.952 0.873 10.445 0.1180 0.4346 -0.2820 34034TIP3 H163611 3.015 0.838 10.508 0.0854 0.2025 -0.3778 34034TIP3 H263612 2.906 0.942 10.493 -0.1085 0.0624 0.0406 34035TIP3 OH263613 3.947 0.966 0.586 0.1025 0.6794 0.7330 34035TIP3 H163614 3.968 0.880 0.550 -0.6045 1.2273 -1.1092 34035TIP3 H263615 4.009 0.977 0.658 0.9394 -0.9088 0.3197 34036TIP3 OH263616 1.155 8.355 2.453 0.1523 -0.2204 0.0572 34036TIP3 H163617 1.193 8.313 2.530 0.3749 2.4256 1.5371 34036TIP3 H263618 1.061 8.336 2.460 0.3050 -0.8700 0.4139 34037TIP3 OH263619 9.382 0.561 8.853 0.1024 -0.1867 0.1097 34037TIP3 H163620 9.359 0.528 8.766 1.0622 -0.2499 -0.1305 34037TIP3 H263621 9.353 0.652 8.853 1.8981 0.4435 -1.0319 34038TIP3 OH263622 9.240 2.487 8.857 0.3495 0.3992 -0.1974 34038TIP3 H163623 9.194 2.434 8.792 0.8222 -0.4093 0.1209 34038TIP3 H263624 9.211 2.577 8.839 -4.2181 -0.2841 2.1576 34039TIP3 OH263625 1.399 4.382 9.724 0.4252 0.5563 0.1838 34039TIP3 H163626 1.459 4.361 9.796 2.2308 1.0349 -1.1099 34039TIP3 H263627 1.448 4.444 9.670 -2.3249 3.2543 0.5525 34040TIP3 OH263628 2.958 0.285 10.640 0.8408 0.2286 0.6502 34040TIP3 H163629 2.980 0.288 10.547 -0.4965 -0.6486 0.2952 34040TIP3 H263630 2.881 0.340 10.649 0.8675 0.1833 1.2272 34041TIP3 OH263631 4.940 5.537 9.651 0.5561 -0.0160 0.1263 34041TIP3 H163632 5.007 5.561 9.586 -0.0261 0.9484 -0.1357 34041TIP3 H263633 4.874 5.490 9.601 1.0240 -0.9984 0.3922 34042TIP3 OH263634 2.363 2.721 9.827 0.3362 -0.1876 -0.7147 34042TIP3 H163635 2.283 2.769 9.810 -0.8298 -1.1251 1.6279 34042TIP3 H263636 2.343 2.631 9.801 -1.0476 -1.3718 3.6401 34043TIP3 OH263637 2.866 3.346 7.698 0.0289 0.8547 0.1321 34043TIP3 H163638 2.871 3.433 7.657 0.2745 0.1754 -1.3308 34043TIP3 H263639 2.773 3.324 7.695 -0.0890 1.1995 0.8498 34044TIP3 OH263640 2.273 11.375 10.142 0.3318 0.5614 0.2521 34044TIP3 H163641 2.194 11.365 10.195 0.7188 -0.5378 0.6542 34044TIP3 H263642 2.241 11.395 10.054 -0.3415 1.5841 0.7208 34045TIP3 OH263643 8.740 11.935 1.657 -0.0182 0.1124 0.2168 34045TIP3 H163644 8.715 12.010 1.602 1.3127 0.8655 0.5999 34045TIP3 H263645 8.788 11.973 1.730 1.2641 -1.1478 0.0852 34046TIP3 OH263646 0.435 10.428 2.468 1.0054 -0.4770 0.5366 34046TIP3 H163647 0.444 10.379 2.550 1.9161 -0.7936 0.2605 34046TIP3 H263648 0.524 10.435 2.435 0.6528 -0.2818 -0.3910 34047TIP3 OH263649 6.725 1.396 11.041 -0.0741 -0.2199 1.1005 34047TIP3 H163650 6.791 1.336 11.007 -1.6092 -2.2293 1.5308 34047TIP3 H263651 6.643 1.370 10.998 -0.4854 2.9888 -0.3651 34048TIP3 OH263652 8.193 0.502 2.530 0.6970 -0.2369 -0.0082 34048TIP3 H163653 8.105 0.510 2.493 0.6294 2.0443 0.5038 34048TIP3 H263654 8.251 0.535 2.462 0.9889 -0.0992 0.3026 34049TIP3 OH263655 2.484 0.728 10.328 0.1007 -0.3242 0.6637 34049TIP3 H163656 2.449 0.813 10.302 -0.9156 -0.3760 1.7773 34049TIP3 H263657 2.565 0.718 10.277 -1.1747 0.0628 -1.5500 34050TIP3 OH263658 2.285 3.193 2.508 -0.4942 -0.3258 0.3748 34050TIP3 H163659 2.287 3.150 2.594 2.1260 1.9981 1.6344 34050TIP3 H263660 2.238 3.275 2.523 0.2433 0.2404 -0.3109 34051TIP3 OH263661 2.853 1.619 0.948 0.2369 -0.6271 0.2224 34051TIP3 H163662 2.881 1.590 1.035 -0.5924 1.6110 1.3166 34051TIP3 H263663 2.765 1.582 0.938 -0.0500 -0.1085 0.7670 34052TIP3 OH263664 5.345 8.596 0.982 0.2964 -0.5821 -0.0237 34052TIP3 H163665 5.390 8.620 0.902 1.0159 1.0234 0.8056 34052TIP3 H263666 5.323 8.680 1.023 1.9719 -1.2638 2.5435 34053TIP3 OH263667 0.400 7.221 3.704 0.1312 -0.2475 0.2121 34053TIP3 H163668 0.422 7.128 3.705 -0.4523 -0.3875 0.9632 34053TIP3 H263669 0.305 7.224 3.721 -0.0157 0.4453 -0.6111 34054TIP3 OH263670 4.374 5.832 9.254 -0.1597 -0.2727 0.6163 34054TIP3 H163671 4.412 5.766 9.196 -0.6330 1.2044 -1.4685 34054TIP3 H263672 4.448 5.861 9.308 0.8292 -0.1499 -0.7608 34055TIP3 OH263673 3.856 6.416 9.726 0.6740 1.1064 -0.2858 34055TIP3 H163674 3.899 6.349 9.673 0.8071 2.2058 -1.6411 34055TIP3 H263675 3.879 6.394 9.816 2.2252 0.3730 -0.8172 34056TIP3 OH263676 5.701 6.491 0.332 0.6019 -0.1722 -0.1225 34056TIP3 H163677 5.743 6.406 0.346 1.1537 0.2837 1.1285 34056TIP3 H263678 5.672 6.518 0.419 -0.7392 0.3325 -0.7003 34057TIP3 OH263679 8.876 8.580 0.353 0.1630 0.2852 -0.3633 34057TIP3 H163680 8.805 8.578 0.418 0.4636 -0.2640 -0.0450 34057TIP3 H263681 8.894 8.673 0.340 -1.0646 0.4539 -0.9430 34058TIP3 OH263682 8.518 11.807 2.863 0.0079 0.1826 -0.0565 34058TIP3 H163683 8.559 11.893 2.867 -0.5583 0.4689 -0.2350 34058TIP3 H263684 8.521 11.782 2.771 -1.0943 0.6582 -0.2443 34059TIP3 OH263685 9.292 6.857 0.365 0.0586 0.4036 0.4957 34059TIP3 H163686 9.199 6.881 0.362 -0.4413 -1.3333 0.9485 34059TIP3 H263687 9.336 6.928 0.318 -1.5308 1.0451 -0.1166 34060TIP3 OH263688 8.369 0.457 0.370 -0.3367 0.4823 0.3125 34060TIP3 H163689 8.337 0.402 0.441 3.5773 -2.6596 -0.0400 34060TIP3 H263690 8.441 0.507 0.408 -0.1164 1.0359 -0.7805 34061TIP3 OH263691 10.310 3.599 2.878 -0.0524 -0.6774 -0.6940 34061TIP3 H163692 10.310 3.567 2.969 -0.7171 -0.9300 -0.7766 34061TIP3 H263693 10.397 3.579 2.845 0.8501 1.0449 0.4557 34062TIP3 OH263694 4.292 8.269 0.517 0.7528 0.0339 -0.0655 34062TIP3 H163695 4.214 8.325 0.518 0.3761 -0.4818 1.0125 34062TIP3 H263696 4.258 8.181 0.532 1.4422 -0.3561 -0.7354 34063TIP3 OH263697 2.445 4.727 9.593 -0.2844 0.0510 -0.4822 34063TIP3 H163698 2.443 4.670 9.516 0.7781 -1.1067 0.2932 34063TIP3 H263699 2.529 4.773 9.585 0.5050 -1.1088 0.6384 34064TIP3 OH263700 6.788 7.273 0.995 0.1987 0.1800 0.5424 34064TIP3 H163701 6.829 7.325 1.064 -1.3328 -0.2488 1.8242 34064TIP3 H263702 6.712 7.233 1.037 -1.2907 0.5986 -1.6398 34065TIP3 OH263703 2.318 1.124 9.830 0.3302 -0.8774 -0.1602 34065TIP3 H163704 2.237 1.175 9.838 0.4556 -0.8105 0.8836 34065TIP3 H263705 2.382 1.186 9.795 0.4590 -0.3107 1.0158 34066TIP3 OH263706 8.573 9.189 0.347 0.3044 -0.6013 0.7923 34066TIP3 H163707 8.623 9.190 0.428 0.6201 0.9422 0.6054 34066TIP3 H263708 8.635 9.219 0.280 -0.8181 1.3122 0.5493 34067TIP3 OH263709 11.963 3.847 0.785 -0.3923 -0.0606 0.1470 34067TIP3 H163710 11.964 3.774 0.722 -1.9343 0.2081 -0.2274 34067TIP3 H263711 11.880 3.837 0.832 0.2379 0.3872 1.4025 34068TIP3 OH263712 10.199 4.169 2.872 0.2694 0.0017 -0.5904 34068TIP3 H163713 10.208 4.079 2.903 0.1079 -0.6696 -2.3638 34068TIP3 H263714 10.108 4.193 2.892 -0.4897 -1.1855 -2.3621 34069TIP3 OH263715 2.489 5.098 1.846 0.1334 0.2428 -0.3178 34069TIP3 H163716 2.537 5.118 1.926 -2.9370 -1.9096 2.2948 34069TIP3 H263717 2.473 5.183 1.806 0.0350 1.6079 2.4450 34070TIP3 OH263718 8.394 4.890 1.356 0.1388 0.1823 -0.1811 34070TIP3 H163719 8.374 4.810 1.405 0.6545 0.1070 -0.0821 34070TIP3 H263720 8.379 4.866 1.265 0.5551 -0.1147 -0.1758 34071TIP3 OH263721 0.978 11.552 8.860 -0.6840 0.2877 -0.6558 34071TIP3 H163722 0.936 11.632 8.891 -0.8678 0.5586 -1.5757 34071TIP3 H263723 1.066 11.580 8.832 -0.4912 0.0347 -0.3086 34072TIP3 OH263724 8.538 2.593 3.211 -0.3770 -0.0475 -0.1981 34072TIP3 H163725 8.483 2.671 3.210 0.4494 0.5392 -1.3389 34072TIP3 H263726 8.593 2.604 3.289 0.4082 1.0124 -0.8725 34073TIP3 OH263727 6.328 9.794 3.486 0.3685 -0.7592 -0.3697 34073TIP3 H163728 6.393 9.724 3.472 0.5617 -0.5302 -0.6331 34073TIP3 H263729 6.308 9.789 3.580 3.1774 1.2213 0.4519 34074TIP3 OH263730 10.502 6.226 2.318 0.2841 -0.2990 0.8409 34074TIP3 H163731 10.451 6.177 2.253 -0.2518 0.1316 0.9314 34074TIP3 H263732 10.556 6.160 2.361 1.0230 -0.5279 -0.3884 34075TIP3 OH263733 2.198 8.999 8.947 -0.4324 0.2692 -0.2758 34075TIP3 H163734 2.227 8.921 8.901 -2.6249 -0.5834 -0.3410 34075TIP3 H263735 2.218 8.982 9.039 -0.4571 -0.1724 -0.3511 34076TIP3 OH263736 0.320 6.677 8.304 0.4021 0.1320 -0.0697 34076TIP3 H163737 0.295 6.679 8.212 0.8483 -0.7807 -0.2205 34076TIP3 H263738 0.354 6.589 8.318 0.0731 0.1637 1.0410 34077TIP3 OH263739 9.022 7.959 2.180 -0.9734 0.5749 0.2694 34077TIP3 H163740 8.930 7.931 2.178 -0.4789 -1.1064 -0.8546 34077TIP3 H263741 9.043 7.976 2.088 0.2702 -0.6395 0.3055 34078TIP3 OH263742 5.392 8.817 9.094 -0.0558 -0.3335 -0.0020 34078TIP3 H163743 5.366 8.871 9.169 1.4318 0.6629 -0.1684 34078TIP3 H263744 5.340 8.851 9.021 -0.0139 0.0549 0.1459 34079TIP3 OH263745 1.545 2.519 8.173 0.3936 -0.5194 -0.4747 34079TIP3 H163746 1.545 2.485 8.083 -1.4350 -0.9632 -0.3467 34079TIP3 H263747 1.512 2.608 8.164 -1.2885 -1.0760 -0.1134 34080TIP3 OH263748 2.631 2.095 3.430 -0.5561 0.3991 -0.3576 34080TIP3 H163749 2.685 2.022 3.400 -0.6866 0.1691 -0.0449 34080TIP3 H263750 2.683 2.173 3.412 -0.5295 0.2519 -0.9543 34081TIP3 OH263751 7.203 10.821 0.236 -0.1557 -0.0885 -0.8357 34081TIP3 H163752 7.120 10.821 0.284 0.0605 -0.1942 -0.4658 34081TIP3 H263753 7.225 10.728 0.227 0.9967 -0.0086 0.9067 34082TIP3 OH263754 11.065 2.186 0.717 0.4364 -0.4059 0.4807 34082TIP3 H163755 11.010 2.263 0.724 1.5314 0.5195 -0.5500 34082TIP3 H263756 11.153 2.220 0.700 0.8470 -1.8686 -0.6023 34083TIP3 OH263757 11.896 2.960 2.102 0.0200 0.1821 -0.6915 34083TIP3 H163758 11.804 2.980 2.117 -0.6781 -2.2518 -1.2912 34083TIP3 H263759 11.900 2.928 2.012 1.4651 0.2502 -0.6851 34084TIP3 OH263760 2.729 3.803 11.032 -0.2409 -0.1984 -0.2077 34084TIP3 H163761 2.699 3.887 11.067 -1.9078 -1.0368 0.4979 34084TIP3 H263762 2.724 3.814 10.937 -0.5891 0.4586 -0.1226 34085TIP3 OH263763 10.709 7.656 1.750 0.5995 -0.1382 0.3624 34085TIP3 H163764 10.676 7.703 1.826 -1.1377 0.3314 -0.6320 34085TIP3 H263765 10.756 7.722 1.700 -1.3046 0.4600 -0.7182 34086TIP3 OH263766 7.129 9.299 8.036 0.1532 0.0382 -0.2689 34086TIP3 H163767 7.111 9.287 8.129 1.0507 1.0759 0.0468 34086TIP3 H263768 7.049 9.340 8.002 -0.1124 -0.1891 0.0722 34087TIP3 OH263769 0.718 8.038 8.172 0.1928 -0.2318 0.0063 34087TIP3 H163770 0.738 8.119 8.125 0.0203 0.5463 1.2536 34087TIP3 H263771 0.800 8.014 8.215 0.4310 -1.1078 -0.8885 34088TIP3 OH263772 11.512 10.955 0.996 -0.3954 -0.2098 0.0149 34088TIP3 H163773 11.469 11.022 1.048 -2.9272 -0.6115 -1.4142 34088TIP3 H263774 11.578 11.002 0.945 -3.1188 1.6253 -2.1116 34089TIP3 OH263775 10.580 6.899 6.486 -0.0312 -0.0860 0.0529 34089TIP3 H163776 10.636 6.822 6.499 -1.2222 -0.8009 1.1861 34089TIP3 H263777 10.641 6.973 6.483 0.9956 -0.8612 1.0217 34090TIP3 OH263778 0.949 4.741 1.718 -0.8750 -0.1864 0.6491 34090TIP3 H163779 0.940 4.835 1.703 0.6318 -0.2292 -0.7215 34090TIP3 H263780 1.040 4.721 1.698 -0.8594 -1.7668 2.0275 34091TIP3 OH263781 6.155 9.696 10.558 0.4536 -0.1321 0.4952 34091TIP3 H163782 6.144 9.636 10.485 0.4008 0.1946 0.2337 34091TIP3 H263783 6.069 9.698 10.600 0.9110 -1.6562 1.6166 34092TIP3 OH263784 4.566 0.957 1.999 0.1949 0.0193 0.4309 34092TIP3 H163785 4.543 0.867 1.976 1.7919 0.0176 -1.4228 34092TIP3 H263786 4.607 0.951 2.085 -1.7235 -0.6592 1.3599 34093TIP3 OH263787 8.930 1.634 3.603 0.2729 -0.0211 -0.2193 34093TIP3 H163788 9.011 1.641 3.653 -0.1100 0.3927 0.3500 34093TIP3 H263789 8.908 1.724 3.579 1.0210 -0.2941 -2.0684 34094TIP3 OH263790 9.929 8.079 11.060 -0.0620 0.0911 -0.0358 34094TIP3 H163791 10.014 8.109 0.024 1.2524 -0.7667 -2.4805 34094TIP3 H263792 9.941 7.986 11.043 -2.1554 -0.5369 1.4454 34095TIP3 OH263793 9.753 0.405 8.237 -0.3623 0.2767 0.1366 34095TIP3 H163794 9.731 0.397 8.144 -0.1397 -0.8246 0.1631 34095TIP3 H263795 9.693 0.344 8.280 1.2396 -1.1431 0.4370 34096TIP3 OH263796 1.082 1.093 3.328 0.1944 0.1868 0.1590 34096TIP3 H163797 1.159 1.149 3.327 -0.3044 0.9027 0.5282 34096TIP3 H263798 1.019 1.140 3.383 -0.6338 -0.2011 -0.4331 34097TIP3 OH263799 7.606 6.907 8.617 0.1417 -0.2562 -0.7670 34097TIP3 H163800 7.632 6.828 8.665 0.5791 0.0831 -0.4420 34097TIP3 H263801 7.584 6.970 8.686 -1.8086 -0.6003 -1.0087 34098TIP3 OH263802 2.059 6.795 9.768 0.0037 -0.6715 0.5586 34098TIP3 H163803 2.056 6.735 9.843 -1.7889 -0.1837 0.9346 34098TIP3 H263804 1.998 6.758 9.705 -2.6621 1.6457 1.5779 34099TIP3 OH263805 9.219 6.139 10.902 0.5300 -0.0902 0.4413 34099TIP3 H163806 9.281 6.188 10.847 1.0698 -1.2171 0.0147 34099TIP3 H263807 9.258 6.052 10.909 -0.5038 -0.5129 1.0307 34100TIP3 OH263808 9.745 1.904 0.769 -0.1265 0.2729 0.4265 34100TIP3 H163809 9.835 1.938 0.768 -1.0316 2.9192 0.8958 34100TIP3 H263810 9.699 1.957 0.703 -0.8575 -2.7235 -1.6512 34101TIP3 OH263811 1.704 2.594 10.711 -0.1161 0.2403 0.1116 34101TIP3 H163812 1.655 2.512 10.716 0.2544 -0.0639 -0.9342 34101TIP3 H263813 1.795 2.567 10.695 0.1942 0.8292 0.8173 34102TIP3 OH263814 7.608 1.557 2.679 -0.4910 -0.4175 -0.5521 34102TIP3 H163815 7.693 1.518 2.661 0.3993 1.1910 -0.0383 34102TIP3 H263816 7.585 1.604 2.599 2.0077 4.1214 1.0261 34103TIP3 OH263817 11.843 2.259 3.944 0.2094 -0.1055 -0.2140 34103TIP3 H163818 11.765 2.296 3.985 -0.4683 -1.1591 -0.4963 34103TIP3 H263819 11.891 2.335 3.910 -0.9702 0.5279 -0.5213 34104TIP3 OH263820 9.303 5.216 9.430 -0.0526 0.2247 -0.2092 34104TIP3 H163821 9.208 5.221 9.419 0.2067 1.2502 -2.5754 34104TIP3 H263822 9.316 5.201 9.523 -2.5565 -0.8952 0.0188 34105TIP3 OH263823 4.761 1.814 8.529 0.0267 -0.3159 0.2945 34105TIP3 H163824 4.721 1.859 8.603 1.1845 -0.4758 1.0543 34105TIP3 H263825 4.715 1.848 8.452 0.4053 1.7057 0.8855 34106TIP3 OH263826 7.106 3.738 11.007 0.2998 0.2835 0.1122 34106TIP3 H163827 7.061 3.687 0.006 0.3687 -0.5063 -0.4207 34106TIP3 H263828 7.060 3.821 11.004 -0.1324 0.0692 0.6546 34107TIP3 OH263829 4.586 9.407 1.199 -0.8146 -0.3375 -0.1456 34107TIP3 H163830 4.554 9.356 1.125 -1.9506 -0.6969 0.5649 34107TIP3 H263831 4.530 9.485 1.201 -0.2986 0.0348 -0.1219 34108TIP3 OH263832 2.820 11.296 0.858 0.1859 0.1474 -0.2758 34108TIP3 H163833 2.766 11.304 0.937 0.2171 -0.1549 -0.2201 34108TIP3 H263834 2.905 11.331 0.883 -0.1190 1.0690 -0.5080 34109TIP3 OH263835 0.416 2.141 7.775 0.8018 0.0009 0.8347 34109TIP3 H163836 0.509 2.127 7.762 1.0533 2.1654 -0.0953 34109TIP3 H263837 0.386 2.182 7.693 -1.0741 -1.0571 0.9303 34110TIP3 OH263838 11.338 9.632 10.793 -0.8788 -0.0709 -0.3520 34110TIP3 H163839 11.246 9.658 10.797 -0.4610 1.3263 0.8508 34110TIP3 H263840 11.349 9.573 10.868 -0.4719 0.9851 0.4547 34111TIP3 OH263841 9.687 0.328 10.531 0.2478 -0.6542 -0.2353 34111TIP3 H163842 9.659 0.277 10.456 0.0557 -0.0013 -0.6154 34111TIP3 H263843 9.731 0.265 10.588 -0.5070 -1.3516 -0.4156 34112TIP3 OH263844 9.805 4.135 1.226 -0.4617 -0.1640 -0.2043 34112TIP3 H163845 9.867 4.081 1.275 -0.5606 0.2048 0.3466 34112TIP3 H263846 9.841 4.140 1.138 1.1719 1.3802 0.5016 34113TIP3 OH263847 6.234 0.864 10.189 -0.2084 0.2694 0.0036 34113TIP3 H163848 6.214 0.775 10.160 -0.0976 0.3370 -0.2923 34113TIP3 H263849 6.148 0.906 10.197 -0.4287 -0.5569 2.5138 34114TIP3 OH263850 3.541 6.089 9.870 0.3846 0.2681 -0.0508 34114TIP3 H163851 3.480 6.036 9.818 -0.6722 1.2893 0.0976 34114TIP3 H263852 3.543 6.046 9.955 -0.5200 0.4748 0.0915 34115TIP3 OH263853 10.123 5.492 0.119 0.1139 0.2453 -0.2818 34115TIP3 H163854 10.080 5.486 0.033 0.6921 1.9553 -0.7243 34115TIP3 H263855 10.201 5.545 0.103 1.5511 -1.4186 0.8548 34116TIP3 OH263856 8.379 6.343 9.227 0.4374 -0.0576 -0.3211 34116TIP3 H163857 8.328 6.408 9.275 -0.7324 -2.7052 2.3187 34116TIP3 H263858 8.315 6.298 9.172 0.5349 -1.0682 0.3538 34117TIP3 OH263859 7.711 6.376 8.562 -0.0522 -0.1357 -0.1857 34117TIP3 H163860 7.695 6.308 8.628 0.8990 0.1880 0.3873 34117TIP3 H263861 7.741 6.452 8.611 0.2188 0.2688 -0.9512 34118TIP3 OH263862 9.225 4.372 7.770 -0.7099 -0.1850 0.1004 34118TIP3 H163863 9.234 4.467 7.767 1.3708 -0.3296 -0.3451 34118TIP3 H263864 9.296 4.340 7.714 -1.3228 -2.0088 0.2894 34119TIP3 OH263865 4.850 6.093 8.757 0.0304 -0.6395 0.1825 34119TIP3 H163866 4.816 6.182 8.769 0.6346 -0.4868 0.8317 34119TIP3 H263867 4.936 6.095 8.799 0.5803 -1.1851 -0.8973 34120TIP3 OH263868 6.716 0.534 2.219 -0.7147 0.0104 -0.5604 34120TIP3 H163869 6.663 0.467 2.176 -0.7227 -0.1517 -0.2956 34120TIP3 H263870 6.787 0.486 2.261 -0.0756 0.2633 -1.3088 34121TIP3 OH263871 10.239 7.654 1.520 0.3048 -0.6936 -0.2146 34121TIP3 H163872 10.212 7.742 1.494 0.3269 -0.7344 -0.3813 34121TIP3 H263873 10.222 7.600 1.442 -0.2783 -0.9545 0.0808 34122TIP3 OH263874 3.104 4.932 0.430 0.5063 0.0759 0.3497 34122TIP3 H163875 3.055 4.992 0.375 -0.6994 -0.6472 0.6005 34122TIP3 H263876 3.129 4.861 0.371 3.1846 1.4228 -0.2986 34123TIP3 OH263877 7.752 7.620 1.192 0.2581 -0.1312 0.2495 34123TIP3 H163878 7.702 7.612 1.273 1.2290 1.2109 1.0234 34123TIP3 H263879 7.842 7.632 1.221 0.2961 3.2067 -0.8660 34124TIP3 OH263880 9.567 3.005 0.293 -0.1110 0.3105 -0.1316 34124TIP3 H163881 9.524 2.988 0.209 1.3282 -0.3228 -0.7689 34124TIP3 H263882 9.551 2.926 0.345 1.8848 -0.7897 -1.0874 34125TIP3 OH263883 5.673 10.539 0.701 0.2286 0.4267 0.3279 34125TIP3 H163884 5.751 10.594 0.692 -0.7328 1.7667 -0.2353 34125TIP3 H263885 5.638 10.532 0.612 0.3705 -1.1894 0.3848 34126TIP3 OH263886 5.011 12.093 0.021 -0.0816 -0.2713 -0.2273 34126TIP3 H163887 5.008 12.152 11.013 -1.9025 0.0116 0.0150 34126TIP3 H263888 5.003 12.005 11.052 -1.3040 -0.1147 -0.3601 34127TIP3 OH263889 3.553 5.081 9.704 0.2026 0.3160 -0.4066 34127TIP3 H163890 3.484 5.136 9.741 -0.0734 -0.0141 -0.4161 34127TIP3 H263891 3.522 5.060 9.615 -1.1472 -2.2436 0.5556 34128TIP3 OH263892 10.893 7.154 2.324 0.3889 -0.1614 -0.5682 34128TIP3 H163893 10.843 7.073 2.328 0.3946 -0.1147 1.0690 34128TIP3 H263894 10.828 7.222 2.308 0.2857 -0.3898 -1.1490 34129TIP3 OH263895 5.617 11.230 2.501 -0.3213 -0.6327 -0.4673 34129TIP3 H163896 5.681 11.300 2.513 0.1957 -1.1744 0.0748 34129TIP3 H263897 5.560 11.260 2.431 0.0081 0.2395 -0.3683 34130TIP3 OH263898 2.704 1.447 10.980 0.2832 -0.0373 0.4241 34130TIP3 H163899 2.675 1.526 10.936 -1.2179 -0.3081 0.8939 34130TIP3 H263900 2.641 1.380 10.956 0.7064 -0.7393 1.1868 34131TIP3 OH263901 1.589 0.944 3.938 -0.3006 -0.5361 0.1152 34131TIP3 H163902 1.514 0.994 3.970 -0.1245 -0.2542 0.0908 34131TIP3 H263903 1.581 0.859 3.982 -0.2809 -0.2887 0.6093 34132TIP3 OH263904 6.899 0.727 0.547 -0.2964 -0.2135 -0.0224 34132TIP3 H163905 6.841 0.799 0.572 -0.1591 0.0264 -0.3850 34132TIP3 H263906 6.965 0.725 0.617 1.0746 1.5596 -1.1383 34133TIP3 OH263907 1.009 8.982 0.679 -0.0339 -0.0301 -0.3017 34133TIP3 H163908 0.926 8.965 0.635 0.4352 -1.1523 -0.7901 34133TIP3 H263909 1.076 8.957 0.615 0.6651 -2.6594 1.3179 34134TIP3 OH263910 1.937 2.890 9.406 0.1443 -0.1876 -0.0908 34134TIP3 H163911 1.938 2.979 9.439 -1.3211 -0.0115 -0.4641 34134TIP3 H263912 1.969 2.897 9.316 -1.4843 0.2266 -0.6645 34135TIP3 OH263913 11.648 4.738 2.939 -0.1221 0.2599 0.6009 34135TIP3 H163914 11.561 4.778 2.949 0.4625 1.5272 0.8204 34135TIP3 H263915 11.695 4.797 2.881 0.2425 -1.0394 -0.4846 34136TIP3 OH263916 5.975 1.158 0.935 0.1755 0.3149 -0.5832 34136TIP3 H163917 5.898 1.103 0.924 2.1645 -2.4866 -1.7261 34136TIP3 H263918 5.982 1.171 1.029 1.1677 -4.0144 0.1219 34137TIP3 OH263919 10.848 8.053 10.682 -0.7308 -0.6483 -0.0574 34137TIP3 H163920 10.878 8.139 10.653 -0.9582 -0.3781 0.4841 34137TIP3 H263921 10.877 7.993 10.614 0.1950 -0.2580 -0.0272 34138TIP3 OH263922 6.741 10.205 2.203 -0.1446 0.1266 0.2126 34138TIP3 H163923 6.811 10.186 2.266 -0.4611 -1.2301 0.1889 34138TIP3 H263924 6.767 10.288 2.163 1.2914 -0.1789 0.4398 34139TIP3 OH263925 0.048 6.288 3.237 -0.0874 -0.1191 0.0703 34139TIP3 H163926 0.118 6.353 3.243 -0.8480 0.7417 -0.0585 34139TIP3 H263927 12.140 6.332 3.275 -0.4871 -1.1454 0.5046 34140TIP3 OH263928 5.398 2.298 4.247 -0.3169 0.1650 0.1214 34140TIP3 H163929 5.303 2.300 4.258 -0.3543 0.4784 -0.2206 34140TIP3 H263930 5.428 2.377 4.291 -0.2384 0.1873 0.0275 34141TIP3 OH263931 9.187 4.020 1.682 -0.1582 0.3164 -0.5392 34141TIP3 H163932 9.278 4.044 1.663 0.7322 -2.0187 0.4269 34141TIP3 H263933 9.136 4.067 1.616 1.6499 2.2235 -0.6893 34142TIP3 OH263934 8.213 6.224 9.654 -0.2366 -0.2994 0.6371 34142TIP3 H163935 8.230 6.130 9.643 -2.4410 -0.7250 0.5090 34142TIP3 H263936 8.207 6.237 9.748 0.2905 -0.2259 0.6645 34143TIP3 OH263937 4.784 8.360 1.283 -0.1833 0.1848 0.0270 34143TIP3 H163938 4.748 8.325 1.202 -1.0685 -0.7198 0.7902 34143TIP3 H263939 4.869 8.396 1.258 0.0756 -1.1188 -1.0822 34144TIP3 OH263940 5.713 5.668 0.745 -0.6041 0.4105 -0.1891 34144TIP3 H163941 5.790 5.720 0.721 0.6974 -0.5039 1.7680 34144TIP3 H263942 5.696 5.691 0.836 -1.4752 -0.8169 -0.0189 34145TIP3 OH263943 1.248 9.089 8.125 0.2448 -0.8077 -0.4762 34145TIP3 H163944 1.340 9.094 8.102 0.7527 -1.0961 1.3753 34145TIP3 H263945 1.214 9.177 8.109 0.9319 -0.5999 -0.7969 34146TIP3 OH263946 6.622 11.497 0.653 0.0556 -0.0279 -0.1984 34146TIP3 H163947 6.701 11.541 0.622 -0.0005 0.1991 -0.0127 34146TIP3 H263948 6.568 11.488 0.574 0.2686 -0.2000 -0.3301 34147TIP3 OH263949 0.836 6.353 1.365 -0.3625 0.8016 -0.1175 34147TIP3 H163950 0.774 6.362 1.293 -1.4296 -1.4056 0.4027 34147TIP3 H263951 0.914 6.314 1.326 -0.8133 -0.0717 -0.1837 34148TIP3 OH263952 9.394 6.857 10.255 -0.1534 0.8097 -0.4926 34148TIP3 H163953 9.455 6.931 10.256 0.3849 0.3672 0.8048 34148TIP3 H263954 9.434 6.795 10.194 0.2496 0.8818 -0.3067 34149TIP3 OH263955 1.803 10.835 2.959 -0.5659 0.1690 -0.1328 34149TIP3 H163956 1.729 10.860 3.016 0.9613 2.9127 0.8394 34149TIP3 H263957 1.857 10.914 2.955 2.2196 -1.6648 -0.9961 34150TIP3 OH263958 9.064 11.476 9.801 -0.1039 -0.4385 -0.5261 34150TIP3 H163959 9.018 11.393 9.790 -1.5967 0.0366 1.5099 34150TIP3 H263960 9.014 11.523 9.867 1.7400 1.3352 -0.2710 34151TIP3 OH263961 2.802 11.235 10.080 0.3960 0.0258 0.0331 34151TIP3 H163962 2.758 11.187 10.010 -0.1677 1.0909 -0.3794 34151TIP3 H263963 2.890 11.198 10.084 0.6653 0.3802 -1.7083 34152TIP3 OH263964 0.739 4.188 8.497 0.5962 0.1754 0.4315 34152TIP3 H163965 0.766 4.225 8.581 -0.4671 0.1404 0.7953 34152TIP3 H263966 0.682 4.115 8.520 0.9490 -0.3505 -0.3148 34153TIP3 OH263967 5.827 6.541 9.990 0.2361 0.0152 -0.3401 34153TIP3 H163968 5.786 6.551 10.075 -0.0643 -2.3447 -0.1248 34153TIP3 H263969 5.899 6.479 10.005 0.8608 0.3897 -1.6011 34154TIP3 OH263970 4.387 5.840 9.642 0.0275 -0.1909 -0.2012 34154TIP3 H163971 4.475 5.877 9.653 0.6001 -1.2361 -1.0229 34154TIP3 H263972 4.403 5.747 9.626 -1.3347 -0.7611 1.4606 34155TIP3 OH263973 4.758 4.249 3.161 0.2199 -0.1484 -0.4367 34155TIP3 H163974 4.726 4.261 3.072 -0.0583 -0.0461 -0.3269 34155TIP3 H263975 4.803 4.332 3.181 0.6864 -0.3483 -0.6427 34156TIP3 OH263976 11.154 8.526 7.914 0.0585 -0.6461 0.1480 34156TIP3 H163977 11.204 8.588 7.860 -0.9063 -0.2231 -0.2698 34156TIP3 H263978 11.218 8.457 7.935 1.1009 0.3749 0.4582 34157TIP3 OH263979 3.341 11.369 1.281 0.0709 -0.1981 0.0129 34157TIP3 H163980 3.301 11.304 1.223 -0.1948 0.7449 -0.8678 34157TIP3 H263981 3.336 11.328 1.368 2.6056 -2.6827 -0.8421 34158TIP3 OH263982 9.264 1.329 0.980 -0.4531 0.3019 0.0255 34158TIP3 H163983 9.237 1.388 1.050 0.9301 -0.4730 1.2796 34158TIP3 H263984 9.331 1.378 0.932 0.4966 -0.1055 0.8971 34159TIP3 OH263985 0.080 3.937 2.270 -0.2163 0.2188 -0.2217 34159TIP3 H163986 0.027 3.871 2.313 0.6768 0.0919 0.7252 34159TIP3 H263987 0.140 3.968 2.338 -1.0588 2.5047 -0.4272 34160TIP3 OH263988 3.347 7.715 2.434 -0.3715 0.3402 0.0637 34160TIP3 H163989 3.345 7.634 2.383 -0.4501 -0.0221 0.6294 34160TIP3 H263990 3.288 7.698 2.508 0.5743 0.4620 0.8608 34161TIP3 OH263991 2.319 0.074 0.386 0.2427 0.2926 -0.0481 34161TIP3 H163992 2.329 0.162 0.422 -0.8141 0.7878 -0.9023 34161TIP3 H263993 2.402 0.057 0.341 1.5079 -0.2547 2.3070 34162TIP3 OH263994 5.130 6.653 9.334 -0.0707 -0.3239 -0.1342 34162TIP3 H163995 5.076 6.588 9.379 1.0416 0.4564 2.5528 34162TIP3 H263996 5.206 6.665 9.391 -0.0512 3.0331 -0.6521 34163TIP3 OH263997 7.383 0.397 8.182 0.8488 -0.2611 -0.0648 34163TIP3 H163998 7.457 0.456 8.168 0.9414 -0.6078 -1.1699 34163TIP3 H263999 7.391 0.369 8.273 1.5432 0.4276 0.0929 34164TIP3 OH264000 2.195 9.570 10.249 -0.1227 -0.5455 -0.3546 34164TIP3 H164001 2.183 9.534 10.337 -0.1860 -0.4128 -0.3087 34164TIP3 H264002 2.162 9.660 10.256 2.2199 0.3349 0.1694 34165TIP3 OH264003 11.283 5.638 1.050 0.0444 0.1414 -0.0529 34165TIP3 H164004 11.241 5.631 0.964 0.5712 0.9582 -0.3901 34165TIP3 H264005 11.261 5.556 1.094 -1.5204 0.3479 -0.3802 34166TIP3 OH264006 9.242 2.292 0.549 -0.3961 -0.0816 0.4673 34166TIP3 H164007 9.290 2.210 0.534 0.6482 0.6077 -0.0918 34166TIP3 H264008 9.154 2.274 0.517 0.0897 -0.6810 -0.5835 34167TIP3 OH264009 7.431 2.043 1.464 0.1123 -0.0577 0.5091 34167TIP3 H164010 7.354 2.071 1.513 0.1952 0.5756 0.2782 34167TIP3 H264011 7.505 2.083 1.509 0.0854 1.8876 -1.0302 34168TIP3 OH264012 10.447 3.029 8.059 0.9908 0.0884 -0.6050 34168TIP3 H164013 10.375 3.061 8.113 1.5509 0.4785 -0.0724 34168TIP3 H264014 10.405 2.977 7.991 0.2855 -0.6980 0.3959 34169TIP3 OH264015 7.739 0.474 10.384 0.3701 -1.0046 0.2463 34169TIP3 H164016 7.745 0.567 10.359 0.9038 -1.0113 0.3363 34169TIP3 H264017 7.811 0.432 10.336 -1.9248 -2.0145 -2.5939 34170TIP3 OH264018 9.541 7.721 9.845 0.4194 0.0215 0.1249 34170TIP3 H164019 9.549 7.640 9.794 -1.2552 0.9077 -1.6509 34170TIP3 H264020 9.583 7.788 9.792 -1.8140 1.0646 -0.4581 34171TIP3 OH264021 0.345 6.518 8.932 0.3253 -0.4384 0.1454 34171TIP3 H164022 0.329 6.449 8.867 -0.8144 -0.9520 0.9495 34171TIP3 H264023 0.440 6.515 8.946 0.8905 0.7700 -2.6369 34172TIP3 OH264024 11.347 6.491 0.129 -0.3723 -0.3907 -0.2152 34172TIP3 H164025 11.295 6.526 0.202 -1.3727 -0.2102 -0.9901 34172TIP3 H264026 11.398 6.566 0.098 0.2123 -0.5163 0.4079 34173TIP3 OH264027 2.325 7.598 10.050 -0.3960 -0.2851 -0.2802 34173TIP3 H164028 2.416 7.570 10.044 -0.3234 0.1599 -1.5390 34173TIP3 H264029 2.308 7.604 10.144 0.5060 -1.4949 -0.0130 34174TIP3 OH264030 1.100 4.370 11.046 0.0448 0.8701 -0.1857 34174TIP3 H164031 1.168 4.394 10.983 0.1320 2.0634 0.3294 34174TIP3 H264032 1.024 4.422 11.020 -0.6439 -0.3373 -0.6640 34175TIP3 OH264033 11.187 2.529 0.204 0.2257 0.0143 0.1525 34175TIP3 H164034 11.228 2.515 0.289 0.0087 -1.0470 0.1059 34175TIP3 H264035 11.232 2.605 0.168 0.4261 0.3893 1.1466 34176TIP3 OH264036 2.701 12.030 9.012 -0.0214 0.1750 0.6062 34176TIP3 H164037 2.614 12.018 9.051 -0.0688 -1.6493 -0.0074 34176TIP3 H264038 2.692 11.997 8.923 1.2800 0.0830 0.5002 34177TIP3 OH264039 1.994 8.405 7.286 0.2161 0.4770 -0.3307 34177TIP3 H164040 1.931 8.335 7.304 -0.3160 1.3340 1.3515 34177TIP3 H264041 1.940 8.482 7.267 0.7685 0.8517 -0.4043 34178TIP3 OH264042 5.918 5.707 4.009 -0.5513 0.5511 0.5259 34178TIP3 H164043 5.862 5.780 3.982 0.1879 0.6057 -0.9512 34178TIP3 H264044 5.970 5.687 3.932 -0.6247 -1.4569 0.9544 34179TIP3 OH264045 8.603 5.775 10.441 -0.0212 0.0523 0.5174 34179TIP3 H164046 8.558 5.832 10.379 1.0822 -0.1688 -0.5125 34179TIP3 H264047 8.632 5.700 10.389 0.5649 -0.3373 1.3798 34180TIP3 OH264048 10.506 1.863 0.195 0.4963 0.0496 0.3823 34180TIP3 H164049 10.599 1.841 0.207 0.6825 0.6965 0.1588 34180TIP3 H264050 10.503 1.910 0.112 0.1202 0.8852 0.8519 34181TIP3 OH264051 7.954 0.062 1.243 -0.1862 -1.0455 -0.2503 34181TIP3 H164052 7.939 12.135 1.235 -1.4219 -1.1207 2.1603 34181TIP3 H264053 7.874 0.096 1.283 0.6107 0.8860 -0.1887 34182TIP3 OH264054 10.695 10.094 1.489 -0.1265 0.3786 -0.3291 34182TIP3 H164055 10.672 10.013 1.443 0.4111 0.5347 -0.8814 34182TIP3 H264056 10.677 10.163 1.426 -0.7218 0.7076 0.1943 34183TIP3 OH264057 6.495 2.717 8.779 0.5561 0.2065 0.1450 34183TIP3 H164058 6.537 2.703 8.864 -0.2296 1.1076 0.7083 34183TIP3 H264059 6.467 2.630 8.751 -0.2069 0.0269 1.3793 34184TIP3 OH264060 0.235 6.904 2.282 0.1377 0.1075 0.1517 34184TIP3 H164061 0.295 6.978 2.274 -0.9718 0.8254 -2.4586 34184TIP3 H264062 0.150 6.945 2.299 -0.6698 -0.4151 -2.3054 34185TIP3 OH264063 10.882 8.791 8.963 -0.3635 0.1721 0.0507 34185TIP3 H164064 10.852 8.807 8.873 -1.4793 0.9862 0.5499 34185TIP3 H264065 10.914 8.701 8.961 -3.5968 -1.1131 -0.3780 34186TIP3 OH264066 0.534 5.265 1.328 0.3634 0.4591 -0.9428 34186TIP3 H164067 0.470 5.204 1.292 -0.0900 1.3692 -1.7222 34186TIP3 H264068 0.551 5.232 1.416 1.0567 -1.4809 -1.7496 34187TIP3 OH264069 1.932 0.254 10.398 0.2234 -0.1086 0.3631 34187TIP3 H164070 2.019 0.292 10.399 -0.4313 1.4480 1.1514 34187TIP3 H264071 1.937 0.185 10.331 1.4009 1.5198 -1.3426 34188TIP3 OH264072 9.288 9.482 7.802 -0.3755 0.5149 -0.4413 34188TIP3 H164073 9.309 9.569 7.767 2.6756 -0.5578 -1.6626 34188TIP3 H264074 9.351 9.470 7.874 -1.0632 -0.5107 0.0035 34189TIP3 OH264075 3.464 0.374 7.107 -0.5271 -0.3393 -0.5134 34189TIP3 H164076 3.534 0.348 7.166 -1.2968 2.3513 1.8029 34189TIP3 H264077 3.503 0.368 7.020 2.2542 0.0520 0.5893 34190TIP3 OH264078 4.594 4.267 2.925 -0.6354 -0.1718 0.4142 34190TIP3 H164079 4.521 4.221 2.967 -0.6932 -0.3574 0.1165 34190TIP3 H264080 4.564 4.283 2.836 -0.1063 -0.7463 0.1218 34191TIP3 OH264081 10.478 9.617 8.899 0.0301 0.5607 0.1356 34191TIP3 H164082 10.507 9.553 8.964 -2.4526 -0.5088 0.2702 34191TIP3 H264083 10.518 9.587 8.817 0.4722 -0.0183 0.5528 34192TIP3 OH264084 11.151 7.789 9.363 -0.0352 -0.3863 -0.1107 34192TIP3 H164085 11.098 7.823 9.435 2.5667 1.3743 1.1412 34192TIP3 H264086 11.175 7.867 9.312 1.1269 -1.1190 -0.7284 34193TIP3 OH264087 3.432 7.600 0.735 0.0641 -0.3818 -0.6846 34193TIP3 H164088 3.459 7.538 0.803 -1.5821 0.5571 0.8892 34193TIP3 H264089 3.473 7.683 0.760 0.9442 -0.4233 -1.8951 34194TIP3 OH264090 6.145 10.359 7.804 0.0580 -0.4101 0.6230 34194TIP3 H164091 6.166 10.297 7.873 -1.6167 -1.1156 0.5371 34194TIP3 H264092 6.097 10.308 7.739 -0.2221 0.6908 -0.0728 34195TIP3 OH264093 8.426 0.911 10.562 -0.0362 0.4777 0.1536 34195TIP3 H164094 8.392 0.996 10.592 -0.9284 0.0548 0.3623 34195TIP3 H264095 8.394 0.903 10.472 -1.9937 -0.6661 0.8783 34196TIP3 OH264096 6.418 1.051 2.388 0.7142 0.1682 -0.1145 34196TIP3 H164097 6.446 0.965 2.420 3.2810 1.2628 0.8861 34196TIP3 H264098 6.345 1.075 2.445 0.0337 -1.2797 -0.3348 34197TIP3 OH264099 7.343 5.220 8.712 0.1888 0.1418 -0.0011 34197TIP3 H164100 7.327 5.143 8.657 0.0186 0.5178 -0.4901 34197TIP3 H264101 7.419 5.263 8.673 -1.5137 1.8963 -1.6510 34198TIP3 OH264102 6.292 9.044 2.176 0.0250 -0.1292 0.1581 34198TIP3 H164103 6.365 9.005 2.129 -0.2732 0.2183 -0.5987 34198TIP3 H264104 6.215 8.997 2.144 -0.2713 0.6735 -0.3277 34199TIP3 OH264105 2.212 7.350 9.212 0.0035 0.1959 -0.4456 34199TIP3 H164106 2.293 7.350 9.262 -0.9189 -0.2513 1.1649 34199TIP3 H264107 2.200 7.440 9.184 -0.4018 0.9528 1.9010 34200TIP3 OH264108 7.153 3.190 10.697 0.6219 0.0621 0.2658 34200TIP3 H164109 7.105 3.252 10.751 1.3309 0.1211 0.8476 34200TIP3 H264110 7.088 3.154 10.637 -0.2869 -0.3900 1.5018 34201TIP3 OH264111 4.212 11.769 7.589 -0.5899 -0.1647 0.0830 34201TIP3 H164112 4.152 11.806 7.524 -1.3427 1.8019 1.7838 34201TIP3 H264113 4.289 11.743 7.539 -1.0785 1.3967 -1.5683 34202TIP3 OH264114 4.197 8.789 8.391 0.3546 0.2997 -0.0240 34202TIP3 H164115 4.168 8.784 8.300 -0.0445 -1.7713 0.1758 34202TIP3 H264116 4.146 8.861 8.428 -0.3141 0.4274 -1.1421 34203TIP3 OH264117 9.583 0.241 0.604 -0.4927 0.2572 0.2343 34203TIP3 H164118 9.574 0.315 0.544 -2.9246 -0.2683 -0.1699 34203TIP3 H264119 9.671 0.208 0.588 -0.5018 1.0931 -1.9486 34204TIP3 OH264120 7.233 4.162 10.990 -0.0816 0.3980 0.5371 34204TIP3 H164121 7.260 4.198 0.006 -0.9821 -1.0431 1.4898 34204TIP3 H264122 7.149 4.119 11.007 -0.5503 0.5159 -1.2183 34205TIP3 OH264123 8.871 10.030 0.497 0.0271 -0.2301 -0.0003 34205TIP3 H164124 8.914 9.954 0.535 -0.3173 -0.1755 0.5128 34205TIP3 H264125 8.896 10.028 0.404 -0.1573 -1.0862 -0.0410 34206TIP3 OH264126 8.973 6.038 0.193 -0.3789 0.2258 0.7961 34206TIP3 H164127 8.958 5.955 0.147 -2.4573 1.2685 -0.6159 34206TIP3 H264128 8.962 6.105 0.125 -0.0458 1.7180 2.1515 34207TIP3 OH264129 0.203 7.510 3.026 0.0660 -0.2966 0.1826 34207TIP3 H164130 0.160 7.591 3.053 -2.0887 -1.9917 2.2794 34207TIP3 H264131 0.248 7.479 3.104 -1.2074 -2.2865 0.1935 34208TIP3 OH264132 8.436 0.976 3.580 0.3354 0.8239 0.0540 34208TIP3 H164133 8.348 1.016 3.582 -0.3576 -0.6610 1.2640 34208TIP3 H264134 8.453 0.951 3.671 1.5778 0.1480 -0.3457 34209TIP3 OH264135 7.729 6.785 8.168 0.4397 -0.0011 0.4052 34209TIP3 H164136 7.648 6.828 8.195 0.4211 -0.5681 1.2962 34209TIP3 H264137 7.785 6.787 8.246 0.9975 -0.2745 0.0184 34210TIP3 OH264138 5.946 2.303 1.245 0.4810 -0.5199 -0.1437 34210TIP3 H164139 5.905 2.224 1.209 -0.6541 -0.5042 1.0448 34210TIP3 H264140 5.915 2.374 1.190 -0.5132 -0.6060 0.2897 34211TIP3 OH264141 4.002 11.203 0.077 -0.6506 0.0730 -0.1265 34211TIP3 H164142 4.087 11.229 0.111 -1.9737 0.2222 3.4218 34211TIP3 H264143 3.956 11.286 0.061 -0.9235 -0.0270 0.1432 34212TIP3 OH264144 0.280 6.136 1.178 0.2576 -0.6327 -0.3436 34212TIP3 H164145 0.305 6.227 1.160 1.0856 -0.4824 1.3889 34212TIP3 H264146 0.342 6.083 1.128 -0.3606 -0.2737 -1.5286 34213TIP3 OH264147 1.370 8.302 10.382 0.2461 0.0662 -0.1194 34213TIP3 H164148 1.280 8.318 10.412 0.5524 -1.8811 2.0531 34213TIP3 H264149 1.404 8.389 10.362 -1.3537 1.0820 1.3069 34214TIP3 OH264150 6.547 6.224 0.269 0.2117 -0.5498 0.6096 34214TIP3 H164151 6.468 6.272 0.243 -0.0991 -0.5178 1.5964 34214TIP3 H264152 6.563 6.250 0.359 1.2122 -0.7576 0.5059 34215TIP3 OH264153 12.018 6.266 4.122 -0.0609 0.1867 0.0282 34215TIP3 H164154 11.993 6.349 4.082 1.9654 1.6987 1.6923 34215TIP3 H264155 11.936 6.217 4.128 -1.2101 1.7659 -1.6011 34216TIP3 OH264156 2.231 9.259 1.300 -0.5071 -0.5329 -0.3298 34216TIP3 H164157 2.278 9.194 1.353 0.2414 -0.8139 -1.3147 34216TIP3 H264158 2.139 9.238 1.312 -0.2950 -1.4272 -0.1889 34217TIP3 OH264159 6.306 5.459 10.728 -0.2204 -0.4161 -0.3115 34217TIP3 H164160 6.334 5.547 10.753 -1.3959 0.4253 -1.7972 34217TIP3 H264161 6.383 5.420 10.689 0.9832 -0.9359 2.3215 34218TIP3 OH264162 11.550 6.772 0.734 -0.4907 -0.1844 0.7168 34218TIP3 H164163 11.608 6.843 0.706 -2.4592 0.7669 -1.1853 34218TIP3 H264164 11.531 6.792 0.826 2.5016 -0.8275 1.5885 34219TIP3 OH264165 7.484 2.571 9.520 -0.6009 -0.4846 0.7639 34219TIP3 H164166 7.470 2.478 9.535 1.0466 -0.5665 2.1481 34219TIP3 H264167 7.479 2.611 9.607 1.2978 0.3034 0.5657 34220TIP3 OH264168 4.359 6.651 9.851 0.3010 -0.3406 0.6308 34220TIP3 H164169 4.359 6.626 9.944 -1.8646 1.0658 1.0881 34220TIP3 H264170 4.283 6.708 9.842 1.3257 0.7843 -1.7113 34221TIP3 OH264171 5.317 2.124 8.140 -0.3139 0.7823 -0.1422 34221TIP3 H164172 5.367 2.199 8.108 0.9231 -0.0533 -0.2071 34221TIP3 H264173 5.307 2.067 8.064 -1.5924 1.0283 -0.1946 34222TIP3 OH264174 7.503 2.144 10.504 0.2775 -0.3651 -0.0838 34222TIP3 H164175 7.476 2.100 10.584 -0.6026 -0.5005 -0.4414 34222TIP3 H264176 7.466 2.232 10.512 0.3031 -0.3377 -0.2717 34223TIP3 OH264177 8.085 10.712 2.984 -0.2746 -0.3100 -0.2105 34223TIP3 H164178 8.107 10.636 3.038 -0.1085 -0.6440 -0.7423 34223TIP3 H264179 8.170 10.750 2.961 -0.2818 -0.8402 -1.1823 34224TIP3 OH264180 2.603 1.422 0.870 -0.2002 -0.5630 0.9075 34224TIP3 H164181 2.512 1.396 0.885 -0.6948 -0.4155 -1.4099 34224TIP3 H264182 2.596 1.506 0.824 0.9432 -1.6441 -1.4471 34225TIP3 OH264183 9.336 3.844 1.266 -0.4435 0.2267 0.4412 34225TIP3 H164184 9.290 3.823 1.185 -0.6602 0.1713 0.5788 34225TIP3 H264185 9.394 3.916 1.242 1.2966 -1.3571 -0.3876 34226TIP3 OH264186 3.563 7.492 0.491 0.1499 0.2112 0.0591 34226TIP3 H164187 3.499 7.537 0.546 -0.2616 -0.3670 0.0609 34226TIP3 H264188 3.572 7.405 0.531 -0.6480 -0.4483 -1.1627 34227TIP3 OH264189 9.248 8.321 10.513 -0.2406 -0.2167 -0.3813 34227TIP3 H164190 9.181 8.253 10.509 -0.2541 -0.2220 -0.0468 34227TIP3 H264191 9.326 8.280 10.474 0.1001 -0.8372 0.9190 34228TIP3 OH264192 5.251 1.824 1.349 0.5630 -0.0041 0.6528 34228TIP3 H164193 5.298 1.762 1.294 -0.4233 -0.9751 0.8760 34228TIP3 H264194 5.276 1.910 1.314 2.2228 -0.4828 0.5654 34229TIP3 OH264195 11.196 4.108 9.724 -0.9837 0.3444 -0.5284 34229TIP3 H164196 11.249 4.046 9.773 -2.4052 0.4054 1.1525 34229TIP3 H264197 11.214 4.193 9.764 -0.8838 0.6742 -1.2427 34230TIP3 OH264198 10.471 7.821 1.294 -0.4147 0.1952 -0.4700 34230TIP3 H164199 10.549 7.875 1.307 0.0308 -0.2549 -1.1971 34230TIP3 H264200 10.400 7.884 1.281 -0.2874 0.6142 0.7673 34231TIP3 OH264201 4.736 9.108 10.251 -1.3026 -0.1795 0.2039 34231TIP3 H164202 4.702 9.152 10.173 -0.9028 0.9911 0.6603 34231TIP3 H264203 4.693 9.153 10.324 -1.0526 -0.7166 0.6875 34232TIP3 OH264204 9.891 4.285 7.973 -0.8401 -0.0453 -0.0841 34232TIP3 H164205 9.829 4.271 8.044 -0.1170 1.2235 0.8286 34232TIP3 H264206 9.837 4.319 7.901 -1.7729 -2.4568 -0.6182 34233TIP3 OH264207 10.321 5.750 8.725 0.0221 0.0177 -0.1585 34233TIP3 H164208 10.241 5.769 8.774 -0.3261 1.4970 -1.2245 34233TIP3 H264209 10.314 5.658 8.702 -1.6823 0.2582 -0.7258 34234TIP3 OH264210 0.736 2.376 2.407 -0.0235 0.0745 -0.0681 34234TIP3 H164211 0.821 2.353 2.370 0.1888 -0.7611 0.9074 34234TIP3 H264212 0.681 2.396 2.331 0.7097 -0.5215 -0.7654 34235TIP3 OH264213 2.393 7.456 2.290 0.1901 0.4091 0.1638 34235TIP3 H164214 2.444 7.520 2.341 -0.2343 1.8734 -1.1677 34235TIP3 H264215 2.345 7.406 2.356 -0.1814 2.0905 1.2258 34236TIP3 OH264216 10.874 7.192 0.172 0.7051 -0.0916 -0.1917 34236TIP3 H164217 10.966 7.216 0.161 0.3522 0.6813 -1.7302 34236TIP3 H264218 10.868 7.102 0.140 0.8911 -0.0605 -0.3149 34237TIP3 OH264219 6.163 9.928 0.885 -0.6349 0.8055 -0.4847 34237TIP3 H164220 6.091 9.874 0.917 -0.3636 0.1925 -0.8865 34237TIP3 H264221 6.237 9.904 0.940 -0.9350 2.0904 0.5280 34238TIP3 OH264222 3.795 8.144 10.714 -0.7379 -0.8560 -0.1122 34238TIP3 H164223 3.757 8.095 10.642 1.0583 -3.4612 0.5568 34238TIP3 H264224 3.854 8.207 10.673 -1.5967 -0.5793 -0.9440 34239TIP3 OH264225 1.401 11.489 8.507 0.6071 0.5630 -0.0430 34239TIP3 H164226 1.467 11.473 8.440 2.1249 2.0378 1.0135 34239TIP3 H264227 1.446 11.471 8.589 -0.3908 1.3551 0.7009 34240TIP3 OH264228 6.018 3.488 9.838 0.5909 -0.3389 -0.0002 34240TIP3 H164229 6.094 3.530 9.798 0.9858 -1.0695 -0.0376 34240TIP3 H264230 5.986 3.428 9.770 0.7303 -0.9329 0.4507 34241TIP3 OH264231 6.797 2.639 1.274 -0.1018 -0.7655 -0.2973 34241TIP3 H164232 6.775 2.732 1.281 2.3131 -0.0757 -0.9346 34241TIP3 H264233 6.731 2.603 1.215 0.0823 1.0412 -1.7054 34242TIP3 OH264234 11.765 1.892 0.194 0.0526 -0.5427 0.6227 34242TIP3 H164235 11.791 1.819 0.139 0.9097 0.0026 0.2821 34242TIP3 H264236 11.712 1.853 0.263 -2.2157 -1.0743 -1.3156 34243TIP3 OH264237 8.074 1.250 9.635 -0.1769 -0.2451 -0.3829 34243TIP3 H164238 7.987 1.266 9.598 -0.2494 0.7067 0.1540 34243TIP3 H264239 8.057 1.206 9.719 -0.2289 1.0758 0.3253 34244TIP3 OH264240 6.705 10.553 10.162 0.0715 0.1597 -0.1511 34244TIP3 H164241 6.632 10.509 10.204 -0.6139 -0.5316 -1.9745 34244TIP3 H264242 6.733 10.619 10.225 -2.1521 0.4885 0.5748 34245TIP3 OH264243 9.539 4.048 10.089 0.8074 0.1219 -0.1709 34245TIP3 H164244 9.628 4.013 10.096 0.1146 -1.5362 1.4120 34245TIP3 H264245 9.485 3.985 10.137 -1.4325 0.4007 -2.1373 34246TIP3 OH264246 1.906 9.345 0.283 0.0585 0.2536 -0.2827 34246TIP3 H164247 1.910 9.310 0.372 -0.8914 2.2184 0.5900 34246TIP3 H264248 1.844 9.287 0.238 -0.4315 -0.0233 0.7000 34247TIP3 OH264249 2.939 2.630 0.097 -0.1292 0.2466 -0.1190 34247TIP3 H164250 2.929 2.568 0.025 2.6866 -0.3741 -0.0994 34247TIP3 H264251 2.938 2.575 0.176 -0.3725 0.5687 0.1034 34248TIP3 OH264252 8.427 5.455 10.641 0.2995 0.4309 -0.1813 34248TIP3 H164253 8.332 5.441 10.647 0.7077 -2.2121 1.2892 34248TIP3 H264254 8.438 5.549 10.654 -2.1231 0.8832 -0.8822 34249TIP3 OH264255 6.925 10.893 0.355 0.1568 -0.3964 0.0343 34249TIP3 H164256 6.925 10.805 0.391 1.7621 0.6232 2.8862 34249TIP3 H264257 6.848 10.935 0.393 0.1225 -0.1871 -0.2540 34250TIP3 OH264258 9.846 10.609 0.934 0.0276 -0.0395 0.1516 34250TIP3 H164259 9.845 10.541 0.867 -1.8396 -0.0222 0.1144 34250TIP3 H264260 9.928 10.595 0.982 0.6133 -1.0433 -1.1128 34251TIP3 OH264261 7.136 2.657 4.594 0.0190 0.1516 -0.6386 34251TIP3 H164262 7.050 2.658 4.551 -0.3677 1.3216 0.0941 34251TIP3 H264263 7.197 2.690 4.529 -0.1451 -0.3256 -1.0401 34252TIP3 OH264264 0.025 4.001 7.957 -0.3050 0.2908 -0.4120 34252TIP3 H164265 0.053 4.016 8.048 0.5820 -0.3221 -0.5677 34252TIP3 H264266 0.052 4.080 7.910 1.2538 -0.2994 -0.5631 34253TIP3 OH264267 4.178 7.103 1.795 0.2726 -0.9195 -0.2532 34253TIP3 H164268 4.112 7.171 1.810 0.7685 -0.5540 0.3313 34253TIP3 H264269 4.148 7.057 1.717 -2.0864 -2.4858 1.4193 34254TIP3 OH264270 10.532 1.181 10.180 -0.7723 0.2620 0.0431 34254TIP3 H164271 10.556 1.272 10.198 0.9003 0.0194 -0.7666 34254TIP3 H264272 10.471 1.185 10.107 -0.2667 0.7115 -0.3560 34255TIP3 OH264273 6.448 1.666 3.044 -0.6321 0.2136 0.0274 34255TIP3 H164274 6.528 1.667 3.097 0.2753 -0.2418 -1.3058 34255TIP3 H264275 6.413 1.578 3.054 -0.2221 -0.0083 -0.4715 34256TIP3 OH264276 3.776 5.270 10.715 0.0726 0.0233 -0.4274 34256TIP3 H164277 3.856 5.267 10.662 0.6258 0.2533 0.3868 34256TIP3 H264278 3.760 5.363 10.730 -0.7315 0.0190 -1.1340 34257TIP3 OH264279 6.004 10.521 10.267 0.1088 -0.4132 0.2512 34257TIP3 H164280 5.968 10.571 10.194 0.4299 0.0771 0.4206 34257TIP3 H264281 6.092 10.557 10.279 -0.7055 1.0695 2.3074 34258TIP3 OH264282 11.742 5.151 9.705 0.3530 0.2553 0.5009 34258TIP3 H164283 11.801 5.087 9.666 0.5457 0.7827 -0.0912 34258TIP3 H264284 11.710 5.109 9.785 0.0625 -0.7856 -0.1506 34259TIP3 OH264285 4.023 9.465 10.024 -0.0700 0.0048 -0.4297 34259TIP3 H164286 4.041 9.371 10.019 0.0007 -0.1373 1.7273 34259TIP3 H264287 3.929 9.472 10.004 0.0156 -0.4697 -1.0150 34260TIP3 OH264288 4.724 7.102 10.823 0.2397 -0.4881 0.0316 34260TIP3 H164289 4.631 7.094 10.847 -0.9947 1.4393 -3.3262 34260TIP3 H264290 4.762 7.154 10.893 -1.3505 -0.8565 1.2344 34261TIP3 OH264291 5.177 5.861 1.399 -0.4647 -0.0620 0.0440 34261TIP3 H164292 5.102 5.908 1.361 -1.5787 -1.3160 0.6171 34261TIP3 H264293 5.192 5.788 1.339 0.2830 0.1394 -0.0276 34262TIP3 OH264294 11.600 6.959 3.727 -0.2777 0.3506 -0.0502 34262TIP3 H164295 11.619 7.044 3.766 0.8219 0.9488 -1.7880 34262TIP3 H264296 11.550 6.979 3.648 1.0409 -0.4830 -1.1488 34263TIP3 OH264297 11.949 4.377 10.210 0.0788 -0.6560 0.3187 34263TIP3 H164298 11.962 4.359 10.117 1.2488 -1.2732 0.5796 34263TIP3 H264299 11.984 4.300 10.255 -1.9301 -1.0792 1.2457 34264TIP3 OH264300 1.284 7.959 7.939 0.3247 0.5863 0.0991 34264TIP3 H164301 1.255 7.908 7.864 0.2301 0.5650 0.1499 34264TIP3 H264302 1.379 7.957 7.935 0.3460 -0.6210 0.7906 34265TIP3 OH264303 2.645 0.345 2.426 -0.5850 0.1402 0.5697 34265TIP3 H164304 2.709 0.280 2.457 -1.0732 0.1961 1.7580 34265TIP3 H264305 2.688 0.387 2.351 0.6713 0.0080 1.1814 34266TIP3 OH264306 7.023 9.614 0.739 0.6675 0.2709 0.1393 34266TIP3 H164307 7.009 9.539 0.797 2.7830 0.1373 0.5652 34266TIP3 H264308 7.112 9.601 0.705 -0.0670 1.0223 -2.1740 34267TIP3 OH264309 4.090 4.527 9.620 0.0986 0.6260 0.5585 34267TIP3 H164310 4.177 4.508 9.586 -0.4732 1.6380 -1.6362 34267TIP3 H264311 4.081 4.470 9.697 2.4874 0.1746 0.5602 34268TIP3 OH264312 3.060 11.327 3.437 -0.6025 -0.2468 -0.0492 34268TIP3 H164313 3.140 11.318 3.489 0.8337 -0.5411 -2.1716 34268TIP3 H264314 3.010 11.396 3.480 1.5799 1.1264 0.4230 34269TIP3 OH264315 1.211 10.995 8.573 0.0177 0.5238 -0.3319 34269TIP3 H164316 1.215 10.983 8.478 1.2853 -0.0617 -0.2242 34269TIP3 H264317 1.194 10.907 8.607 -0.6497 0.7646 -0.0043 34270TIP3 OH264318 10.799 11.418 7.126 -0.5085 0.1393 0.1771 34270TIP3 H164319 10.741 11.491 7.104 -2.5936 -0.9262 1.7473 34270TIP3 H264320 10.838 11.392 7.043 -2.4167 0.8140 -1.0010 34271TIP3 OH264321 0.536 10.975 0.371 -0.4067 0.2897 0.5815 34271TIP3 H164322 0.585 10.925 0.306 0.8527 -0.7265 2.2318 34271TIP3 H264323 0.468 11.020 0.321 -1.2274 -2.5593 -1.1076 34272TIP3 OH264324 0.566 4.441 7.894 0.0049 0.1975 0.0962 34272TIP3 H164325 0.552 4.533 7.872 -0.9203 0.6593 2.3193 34272TIP3 H264326 0.639 4.442 7.956 2.2656 -0.9978 -2.3332 34273TIP3 OH264327 1.181 12.032 8.318 0.0553 0.6432 -0.3314 34273TIP3 H164328 1.102 12.040 8.264 0.4143 0.0701 -0.9539 34273TIP3 H264329 1.163 12.087 8.395 -1.7805 -1.0511 0.5314 34274TIP3 OH264330 11.999 6.840 1.706 -0.7301 -0.3056 -0.0955 34274TIP3 H164331 11.947 6.852 1.785 0.3168 0.2838 0.5299 34274TIP3 H264332 11.939 6.801 1.643 -3.0722 3.5288 -0.5896 34275TIP3 OH264333 1.469 2.854 1.960 0.5565 0.1162 -0.6901 34275TIP3 H164334 1.471 2.829 2.052 0.4810 -1.9255 -1.1951 34275TIP3 H264335 1.410 2.929 1.958 1.4036 0.8899 1.0480 34276TIP3 OH264336 4.370 3.707 1.715 0.3940 -0.4194 -0.6096 34276TIP3 H164337 4.286 3.687 1.757 0.3715 -1.1910 -1.0117 34276TIP3 H264338 4.390 3.796 1.743 0.0946 -0.7057 0.5649 34277TIP3 OH264339 5.178 7.511 8.271 -0.6245 -0.0935 -0.5741 34277TIP3 H164340 5.270 7.525 8.247 -0.6277 0.4924 -0.2522 34277TIP3 H264341 5.137 7.597 8.261 -1.1361 -0.3446 -0.6781 34278TIP3 OH264342 11.577 10.382 2.184 0.0052 0.1442 -0.0901 34278TIP3 H164343 11.488 10.393 2.149 -0.8288 -1.7311 1.2642 34278TIP3 H264344 11.566 10.322 2.258 2.4994 -0.6785 -0.3024 34279TIP3 OH264345 6.938 7.633 9.441 -0.2935 -0.3080 -0.0009 34279TIP3 H164346 6.912 7.641 9.533 -1.2652 -0.6576 -0.2229 34279TIP3 H264347 6.956 7.723 9.413 -2.2484 0.1067 -0.0691 34280TIP3 OH264348 0.045 5.488 7.543 -0.0991 -0.2807 0.3699 34280TIP3 H164349 0.098 5.547 7.597 0.9409 -1.1937 0.3922 34280TIP3 H264350 0.064 5.516 7.453 1.9304 -1.7408 0.2684 34281TIP3 OH264351 0.553 2.213 1.834 0.6051 0.1096 -0.4370 34281TIP3 H164352 0.505 2.290 1.805 -0.6408 0.0120 1.2523 34281TIP3 H264353 0.576 2.167 1.753 -2.8397 -0.2389 -1.3620 34282TIP3 OH264354 3.947 5.607 10.457 -0.6294 -0.1649 0.0233 34282TIP3 H164355 3.937 5.560 10.540 -0.6594 -1.8036 -0.8735 34282TIP3 H264356 4.013 5.558 10.409 0.8349 1.8705 -0.1960 34283TIP3 OH264357 11.039 9.555 9.132 0.0208 -0.0289 -0.0958 34283TIP3 H164358 10.952 9.588 9.155 0.3152 0.9845 -0.3875 34283TIP3 H264359 11.097 9.593 9.198 0.2853 -0.4885 -0.0584 34284TIP3 OH264360 2.980 0.632 9.937 -0.0863 -0.1359 0.4394 34284TIP3 H164361 2.917 0.704 9.931 -1.4979 -1.2856 0.8529 34284TIP3 H264362 3.002 0.628 10.030 0.4991 0.1676 0.3182 34285TIP3 OH264363 5.499 1.810 3.786 -0.1522 0.0181 -0.2752 34285TIP3 H164364 5.524 1.779 3.700 -0.2519 0.9355 -0.6485 34285TIP3 H264365 5.449 1.890 3.770 0.6847 0.7659 0.6607 34286TIP3 OH264366 10.590 7.198 2.730 0.3952 -0.2150 0.5886 34286TIP3 H164367 10.498 7.178 2.713 0.3309 -1.4156 2.0339 34286TIP3 H264368 10.634 7.112 2.728 1.0395 0.0376 2.2060 34287TIP3 OH264369 4.152 5.804 10.115 0.4544 0.9313 0.1219 34287TIP3 H164370 4.167 5.794 10.021 0.8139 -0.5413 0.3146 34287TIP3 H264371 4.161 5.898 10.130 -1.8585 1.5356 -1.6646 34288TIP3 OH264372 7.585 0.601 8.134 0.3914 0.1886 0.4320 34288TIP3 H164373 7.513 0.613 8.196 -0.3333 1.9395 -0.6905 34288TIP3 H264374 7.610 0.689 8.108 1.0618 -0.4716 -1.3313 34289TIP3 OH264375 2.681 3.006 8.726 -0.2922 -0.1229 0.3893 34289TIP3 H164376 2.730 2.924 8.714 0.4690 0.4537 -0.5211 34289TIP3 H264377 2.722 3.047 8.802 2.1269 1.3606 -1.5902 34290TIP3 OH264378 7.051 3.735 3.826 -0.1144 -0.3032 0.6907 34290TIP3 H164379 7.006 3.661 3.784 -0.0761 1.1267 -2.0974 34290TIP3 H264380 7.140 3.730 3.792 -0.1395 1.0502 0.4015 34291TIP3 OH264381 0.209 10.572 8.675 -0.4205 0.3047 -0.3195 34291TIP3 H164382 0.222 10.477 8.685 -0.1757 0.4095 0.4472 34291TIP3 H264383 0.135 10.592 8.732 0.6987 0.8616 0.9906 34292TIP3 OH264384 6.288 1.084 3.954 0.1279 -0.4219 0.1506 34292TIP3 H164385 6.222 1.149 3.929 -1.3922 -1.8380 0.2845 34292TIP3 H264386 6.309 1.039 3.872 -0.9562 -1.6026 0.4901 34293TIP3 OH264387 6.418 11.577 9.407 -0.4511 0.6689 0.0589 34293TIP3 H164388 6.421 11.671 9.392 1.6180 0.8810 1.4744 34293TIP3 H264389 6.415 11.568 9.502 0.7076 -0.7077 -0.0118 34294TIP3 OH264390 10.325 4.112 3.587 -0.2544 -0.0194 -0.1416 34294TIP3 H164391 10.265 4.095 3.659 0.0292 1.0870 0.3840 34294TIP3 H264392 10.323 4.207 3.576 1.7256 0.1075 0.2028 34295TIP3 OH264393 11.831 6.669 6.932 0.1179 0.1877 0.7203 34295TIP3 H164394 11.924 6.664 6.909 0.0704 -1.7532 0.8103 34295TIP3 H264395 11.798 6.744 6.882 1.5196 0.2772 -0.1202 34296TIP3 OH264396 7.379 4.749 1.855 -0.8815 0.1891 0.5615 34296TIP3 H164397 7.439 4.697 1.909 -0.2121 1.0321 0.6520 34296TIP3 H264398 7.353 4.690 1.785 -0.2135 -0.3045 0.7122 34297TIP3 OH264399 7.681 3.646 11.023 0.0692 -0.2391 -0.3236 34297TIP3 H164400 7.691 3.692 0.038 1.2876 -0.4215 -0.3577 34297TIP3 H264401 7.588 3.655 11.002 0.2860 2.5290 -0.5095 34298TIP3 OH264402 10.356 5.310 0.177 0.3298 0.2633 0.3235 34298TIP3 H164403 10.268 5.339 0.156 -0.3714 -0.2515 2.3497 34298TIP3 H264404 10.361 5.220 0.144 0.0916 0.2833 0.2348 34299TIP3 OH264405 3.431 10.977 1.771 -0.6628 0.1185 -0.4628 34299TIP3 H164406 3.424 10.882 1.781 -0.1479 -0.0156 -1.3476 34299TIP3 H264407 3.374 10.999 1.698 -0.5920 0.4668 -0.4183 34300TIP3 OH264408 4.371 6.072 10.709 -0.3203 -0.2590 0.0030 34300TIP3 H164409 4.380 6.167 10.702 0.2122 -0.2928 0.1860 34300TIP3 H264410 4.293 6.060 10.764 -0.5741 0.0665 -0.2812 34301TIP3 OH264411 11.179 0.731 10.956 -0.0945 0.1727 -0.3982 34301TIP3 H164412 11.260 0.774 10.986 -0.3094 0.8138 -0.7191 34301TIP3 H264413 11.138 0.700 11.037 0.0257 0.6532 -0.1476 34302TIP3 OH264414 11.492 10.326 9.730 0.1289 0.3176 0.5192 34302TIP3 H164415 11.557 10.267 9.768 1.0315 0.3172 -0.9423 34302TIP3 H264416 11.535 10.411 9.727 -0.3079 0.5387 0.4402 34303TIP3 OH264417 6.475 3.832 2.437 0.5092 -0.2977 0.1435 34303TIP3 H164418 6.535 3.904 2.457 -0.2958 0.1068 1.2356 34303TIP3 H264419 6.440 3.806 2.523 0.1947 -1.4654 -0.3243 34304TIP3 OH264420 8.813 8.327 10.328 0.7077 0.4357 -0.4543 34304TIP3 H164421 8.840 8.381 10.254 -0.7530 1.0536 -0.5736 34304TIP3 H264422 8.834 8.238 10.302 2.0151 0.8170 -0.7747 34305TIP3 OH264423 11.075 8.415 8.380 0.3039 0.7166 -0.0354 34305TIP3 H164424 10.994 8.464 8.397 -0.9520 -1.4876 0.7461 34305TIP3 H264425 11.086 8.360 8.458 0.1227 -2.1587 -1.9018 34306TIP3 OH264426 6.985 10.090 10.593 0.1851 -0.2022 -0.3683 34306TIP3 H164427 7.079 10.110 10.587 0.1812 0.1268 0.5590 34306TIP3 H264428 6.948 10.123 10.511 0.7598 0.3365 -0.4127 34307TIP3 OH264429 2.429 5.091 9.621 -0.1305 0.5430 0.0206 34307TIP3 H164430 2.357 5.028 9.618 -0.3077 0.4581 2.9268 34307TIP3 H264431 2.508 5.038 9.613 -0.3199 0.3710 -0.8209 34308TIP3 OH264432 11.001 9.241 0.000 -0.3363 -0.0434 0.9102 34308TIP3 H164433 11.057 9.315 0.024 0.1573 -0.0501 -0.1537 34308TIP3 H264434 11.058 9.165 0.009 0.1756 0.0429 -1.1270 34309TIP3 OH264435 0.969 2.693 8.249 0.1449 -0.5656 0.3104 34309TIP3 H164436 0.898 2.631 8.232 0.6405 -0.6638 -1.5686 34309TIP3 H264437 1.008 2.663 8.332 -1.6588 -0.7989 1.1108 34310TIP3 OH264438 10.466 6.787 8.653 0.6843 -0.1983 -0.0060 34310TIP3 H164439 10.516 6.730 8.711 2.6596 1.1366 -0.3159 34310TIP3 H264440 10.458 6.870 8.700 0.9984 0.4131 -0.9913 34311TIP3 OH264441 8.140 11.966 2.004 0.1646 -0.4426 0.3656 34311TIP3 H164442 8.171 11.879 2.029 -0.1241 -1.0862 -1.3937 34311TIP3 H264443 8.214 12.005 1.958 -0.2447 -0.4036 -0.2713 34312TIP3 OH264444 11.037 10.889 9.375 0.1371 0.8206 0.4304 34312TIP3 H164445 11.031 10.984 9.370 0.2866 0.8591 0.9452 34312TIP3 H264446 11.086 10.864 9.297 -1.3293 1.0142 -0.5842 34313TIP3 OH264447 0.255 5.489 1.887 -0.4559 -0.5079 0.1158 34313TIP3 H164448 0.204 5.408 1.880 -0.3614 -0.8225 2.3414 34313TIP3 H264449 0.192 5.558 1.863 -1.2584 -1.0732 0.5271 34314TIP3 OH264450 3.946 4.259 2.197 -0.0384 0.0483 0.0022 34314TIP3 H164451 3.955 4.262 2.293 2.7811 -2.1329 -0.0665 34314TIP3 H264452 3.882 4.190 2.182 -0.0991 0.0379 0.2905 34315TIP3 OH264453 0.112 5.704 2.251 -0.1776 -0.3462 0.2638 34315TIP3 H164454 0.126 5.666 2.338 -1.0179 -0.9271 0.1562 34315TIP3 H264455 0.175 5.659 2.195 -1.2459 -1.7343 0.1103 34316TIP3 OH264456 1.153 7.334 1.223 0.0376 0.0349 -0.1911 34316TIP3 H164457 1.070 7.294 1.250 -0.4969 1.7972 0.9632 34316TIP3 H264458 1.153 7.420 1.265 2.2699 0.2641 -0.5296 34317TIP3 OH264459 11.876 3.830 10.630 0.3582 -0.6600 -0.1032 34317TIP3 H164460 11.875 3.843 10.725 0.0868 0.8089 -0.2765 34317TIP3 H264461 11.965 3.852 10.604 0.1907 -0.1776 -0.2837 34318TIP3 OH264462 4.455 3.223 10.292 0.6444 -0.4920 0.3131 34318TIP3 H164463 4.373 3.237 10.339 -0.9298 -0.7017 -2.2052 34318TIP3 H264464 4.512 3.181 10.356 -1.0612 -0.0238 2.2502 34319TIP3 OH264465 11.659 5.150 2.307 -0.2447 -0.0531 -0.5528 34319TIP3 H164466 11.626 5.064 2.279 0.1762 0.0264 -1.3002 34319TIP3 H264467 11.607 5.213 2.257 -0.7425 0.1510 0.1945 34320TIP3 OH264468 6.051 5.965 1.216 -0.1647 0.7735 -0.4613 34320TIP3 H164469 6.067 6.045 1.266 1.4355 -0.5820 1.3598 34320TIP3 H264470 5.957 5.966 1.200 -0.2409 2.8424 -0.2248 34321TIP3 OH264471 5.305 6.148 1.632 0.2742 -0.4955 0.1397 34321TIP3 H164472 5.316 6.209 1.705 0.3924 -0.3635 0.0115 34321TIP3 H264473 5.378 6.087 1.640 -1.4500 -2.5009 2.0714 34322TIP3 OH264474 9.963 6.051 7.931 -0.2092 -0.0980 -0.2579 34322TIP3 H164475 9.944 6.117 7.998 0.1315 -1.3272 1.1063 34322TIP3 H264476 9.972 6.101 7.850 0.3515 1.5632 0.7759 34323TIP3 OH264477 8.584 5.660 0.770 0.0158 0.3222 -0.0476 34323TIP3 H164478 8.562 5.588 0.710 0.6421 0.8726 -0.9533 34323TIP3 H264479 8.521 5.729 0.749 1.0523 1.0108 -1.0108 34324TIP3 OH264480 10.984 8.957 7.318 0.2876 0.3165 -0.4758 34324TIP3 H164481 10.933 8.973 7.238 -1.1387 -0.8621 0.1477 34324TIP3 H264482 11.003 8.863 7.315 0.6775 0.3655 0.3171 34325TIP3 OH264483 7.911 3.249 10.909 0.0247 -0.3337 -0.0110 34325TIP3 H164484 7.873 3.171 10.868 -0.2782 0.1411 -0.6569 34325TIP3 H264485 7.929 3.308 10.836 -1.7411 1.0626 0.5952 34326TIP3 OH264486 11.367 11.386 9.794 0.1165 -0.2200 0.1142 34326TIP3 H164487 11.425 11.447 9.748 -0.5826 -0.9147 -1.8110 34326TIP3 H264488 11.415 11.360 9.872 0.5141 2.6363 0.9247 34327TIP3 OH264489 11.691 4.448 10.584 -0.0558 -0.0750 -0.2779 34327TIP3 H164490 11.745 4.498 10.523 0.5338 0.3583 0.5837 34327TIP3 H264491 11.691 4.359 10.547 -0.0014 0.2527 -1.0934 34328TIP3 OH264492 11.989 7.888 6.622 -0.0370 0.2666 0.5672 34328TIP3 H164493 12.058 7.873 6.686 0.2211 0.7509 0.4110 34328TIP3 H264494 11.910 7.856 6.664 0.1377 0.5384 1.1115 34329TIP3 OH264495 1.622 3.638 9.586 0.2738 -0.4323 -0.3164 34329TIP3 H164496 1.715 3.619 9.576 0.3652 -0.8516 1.0929 34329TIP3 H264497 1.582 3.604 9.506 1.4176 0.6033 -1.3827 34330TIP3 OH264498 0.652 9.777 7.591 0.5577 0.2927 -0.3060 34330TIP3 H164499 0.700 9.775 7.508 1.1898 -1.3362 0.0679 34330TIP3 H264500 0.719 9.798 7.656 0.1656 1.0186 -0.1234 34331TIP3 OH264501 3.760 1.428 2.719 -0.3595 0.4832 -0.0409 34331TIP3 H164502 3.719 1.515 2.728 0.4572 1.0021 -1.0841 34331TIP3 H264503 3.727 1.379 2.794 -1.5687 1.4026 0.0823 34332TIP3 OH264504 2.110 9.917 3.155 -0.2882 -0.3228 -0.3163 34332TIP3 H164505 2.032 9.897 3.207 -0.1193 -0.5365 -0.1433 34332TIP3 H264506 2.165 9.970 3.213 1.5844 -3.5410 1.1402 34333TIP3 OH264507 5.518 5.531 1.122 -0.4829 0.6504 -0.1770 34333TIP3 H164508 5.481 5.463 1.179 -1.1784 0.2776 -1.0451 34333TIP3 H264509 5.594 5.489 1.082 -1.6356 -0.1007 -1.6851 34334TIP3 OH264510 0.866 6.591 8.554 0.2935 0.2886 -0.0927 34334TIP3 H164511 0.822 6.593 8.639 0.5956 0.8434 0.0542 34334TIP3 H264512 0.900 6.502 8.547 0.1087 0.1882 0.2864 34335TIP3 OH264513 5.980 6.936 0.752 -0.3998 0.0273 -0.1735 34335TIP3 H164514 5.915 6.923 0.683 -0.3335 1.3115 -0.5100 34335TIP3 H264515 5.931 6.977 0.824 0.0036 0.9124 -0.3912 34336TIP3 OH264516 0.105 1.108 1.873 -0.2541 0.2149 0.1623 34336TIP3 H164517 0.095 1.201 1.850 -1.2340 0.6078 2.0272 34336TIP3 H264518 0.015 1.077 1.886 0.1659 -0.4537 1.5567 34337TIP3 OH264519 4.566 7.826 2.546 0.3954 0.2786 -0.1520 34337TIP3 H164520 4.503 7.842 2.616 -0.1760 0.6909 -0.7574 34337TIP3 H264521 4.615 7.749 2.576 -0.6149 -0.2602 0.1641 34338TIP3 OH264522 6.439 10.857 3.045 0.3252 -0.3726 -0.1748 34338TIP3 H164523 6.431 10.868 3.140 -0.0810 1.8773 -0.4112 34338TIP3 H264524 6.411 10.767 3.028 0.3060 -0.7814 1.8148 34339TIP3 OH264525 1.070 1.328 9.743 -0.2007 -0.6341 -0.4336 34339TIP3 H164526 0.977 1.335 9.766 0.2162 1.3229 0.8217 34339TIP3 H264527 1.099 1.418 9.733 1.5941 -1.2209 -0.8242 34340TIP3 OH264528 5.352 6.682 3.009 -0.1225 -0.2301 0.0283 34340TIP3 H164529 5.445 6.670 2.989 -0.0950 -0.4016 0.2618 34340TIP3 H264530 5.330 6.610 3.068 0.5652 1.9539 3.1842 34341TIP3 OH264531 1.698 9.611 9.723 -0.2450 0.0327 -0.1605 34341TIP3 H164532 1.738 9.677 9.780 0.0421 0.2728 -0.6294 34341TIP3 H264533 1.716 9.528 9.768 1.2278 0.0858 -0.5838 34342TIP3 OH264534 10.574 6.577 3.333 0.2885 0.1743 0.0799 34342TIP3 H164535 10.631 6.578 3.256 -1.0663 2.9528 -0.9924 34342TIP3 H264536 10.498 6.629 3.308 -1.1775 -0.5766 2.6294 34343TIP3 OH264537 1.529 12.005 10.839 1.0468 0.0569 -0.2958 34343TIP3 H164538 1.510 12.086 10.792 -1.2366 1.2661 2.4380 34343TIP3 H264539 1.599 12.028 10.900 0.5735 -0.0756 0.3072 34344TIP3 OH264540 11.346 5.134 3.967 0.1396 -0.4293 -0.0461 34344TIP3 H164541 11.378 5.197 3.902 0.3930 0.0800 0.5592 34344TIP3 H264542 11.321 5.188 4.042 -2.3804 -0.7693 -0.5552 34345TIP3 OH264543 4.967 8.752 1.184 -0.2353 -0.4238 0.0235 34345TIP3 H164544 4.892 8.810 1.196 -0.3514 -0.2353 -1.4326 34345TIP3 H264545 5.019 8.762 1.263 -0.8603 0.7710 0.2956 34346TIP3 OH264546 7.564 5.561 0.826 -0.2746 0.0931 0.2132 34346TIP3 H164547 7.650 5.603 0.822 -0.5169 0.5555 -0.3840 34346TIP3 H264548 7.521 5.602 0.901 -0.1721 0.2504 0.1882 34347TIP3 OH264549 7.830 2.931 9.400 0.2265 0.1394 -0.4670 34347TIP3 H164550 7.739 2.917 9.375 0.4028 -0.8508 -0.6031 34347TIP3 H264551 7.830 3.015 9.447 -0.8372 -0.1111 0.0110 34348TIP3 OH264552 5.172 1.135 4.856 0.1843 0.7088 0.3504 34348TIP3 H164553 5.164 1.061 4.915 0.0132 1.2821 1.0640 34348TIP3 H264554 5.205 1.098 4.774 -1.1542 -0.3534 0.2624 34349TIP3 OH264555 7.369 10.985 2.743 -0.3812 0.1906 -0.1944 34349TIP3 H164556 7.365 10.890 2.757 -0.5493 0.0080 -1.3317 34349TIP3 H264557 7.414 11.019 2.820 2.1014 -1.1245 -0.9383 34350TIP3 OH264558 1.750 5.352 1.695 -0.6661 0.0552 -0.7033 34350TIP3 H164559 1.801 5.433 1.706 -1.8069 0.5878 1.0882 34350TIP3 H264560 1.808 5.295 1.645 1.9101 0.4915 1.5135 34351TIP3 OH264561 9.350 8.628 1.958 -0.1443 -0.0534 0.5842 34351TIP3 H164562 9.338 8.681 2.037 3.0071 2.8520 -0.6060 34351TIP3 H264563 9.430 8.579 1.975 0.7022 0.7769 -0.7810 34352TIP3 OH264564 6.532 1.916 9.311 -0.0363 -0.6366 0.5130 34352TIP3 H164565 6.542 1.827 9.277 2.1722 -0.2517 0.0229 34352TIP3 H264566 6.511 1.968 9.234 0.0129 -0.5320 0.5710 34353TIP3 OH264567 9.881 9.997 7.867 0.3008 -0.4141 0.5300 34353TIP3 H164568 9.932 9.988 7.948 -1.1032 1.2471 1.6510 34353TIP3 H264569 9.824 10.072 7.882 -0.0767 -0.1097 -1.9900 34354TIP3 OH264570 9.129 5.595 9.422 0.4987 0.3565 0.1225 34354TIP3 H164571 9.213 5.556 9.398 1.0865 0.9926 1.1019 34354TIP3 H264572 9.113 5.563 9.511 0.7695 1.9575 0.7701 34355TIP3 OH264573 3.797 2.575 1.414 -0.0208 -0.2267 -0.5204 34355TIP3 H164574 3.746 2.654 1.397 1.0660 0.2936 -1.4973 34355TIP3 H264575 3.824 2.583 1.505 -2.2963 -0.9041 0.2728 34356TIP3 OH264576 8.522 6.308 10.303 0.1862 0.1994 0.5323 34356TIP3 H164577 8.582 6.283 10.233 1.2276 0.6713 1.2373 34356TIP3 H264578 8.447 6.347 10.257 0.4348 -0.3277 -0.3499 34357TIP3 OH264579 10.295 6.623 0.862 -0.3370 -0.1952 0.1275 34357TIP3 H164580 10.294 6.580 0.776 -1.9877 -0.4019 0.2191 34357TIP3 H264581 10.387 6.623 0.888 0.2396 0.1982 -1.7995 34358TIP3 OH264582 7.365 6.906 5.841 -0.3639 -0.1621 -0.1074 34358TIP3 H164583 7.331 6.901 5.930 0.6625 0.0460 0.3189 34358TIP3 H264584 7.373 6.815 5.813 1.7129 -0.3863 1.0055 34359TIP3 OH264585 0.614 1.588 1.619 0.5902 0.4471 0.0296 34359TIP3 H164586 0.589 1.627 1.536 0.6987 -0.1574 -0.2914 34359TIP3 H264587 0.570 1.503 1.620 -2.7606 1.9710 2.3417 34360TIP3 OH264588 7.212 2.227 3.356 -0.5018 0.0581 0.5632 34360TIP3 H164589 7.200 2.134 3.376 0.0248 0.1189 1.1884 34360TIP3 H264590 7.260 2.262 3.431 1.5894 0.2899 -0.8163 34361TIP3 OH264591 7.291 3.825 2.138 0.4466 0.0765 -0.0462 34361TIP3 H164592 7.299 3.821 2.042 2.5149 -2.3425 0.1133 34361TIP3 H264593 7.381 3.840 2.168 -0.2443 1.3284 1.5591 34362TIP3 OH264594 3.595 7.234 10.484 0.2229 -0.2169 -0.2884 34362TIP3 H164595 3.545 7.178 10.424 1.1121 0.4639 -1.7426 34362TIP3 H264596 3.588 7.322 10.445 0.8944 0.2357 0.5776 34363TIP3 OH264597 7.851 3.615 9.422 -0.1681 -0.0907 -0.0897 34363TIP3 H164598 7.855 3.694 9.476 -1.5864 0.9939 -1.4581 34363TIP3 H264599 7.806 3.551 9.477 1.0995 -0.0140 1.0812 34364TIP3 OH264600 8.692 9.684 9.289 -0.7877 0.6904 0.0781 34364TIP3 H164601 8.656 9.712 9.204 -1.1444 0.8395 0.2793 34364TIP3 H264602 8.617 9.680 9.347 -0.4566 1.1674 0.5460 34365TIP3 OH264603 4.305 4.399 9.266 0.4605 -0.7237 0.4182 34365TIP3 H164604 4.269 4.372 9.350 1.1862 -0.4423 0.8327 34365TIP3 H264605 4.386 4.349 9.257 0.3547 -0.7951 -0.1406 34366TIP3 OH264606 6.336 8.613 7.587 0.4442 -0.9225 -0.1881 34366TIP3 H164607 6.424 8.651 7.593 -0.5252 1.4059 -0.0916 34366TIP3 H264608 6.315 8.613 7.494 1.0999 -3.0016 -0.4091 34367TIP3 OH264609 9.222 5.371 1.762 -0.2745 0.1145 -0.3762 34367TIP3 H164610 9.128 5.350 1.757 0.2657 -2.3010 -2.0260 34367TIP3 H264611 9.236 5.398 1.853 -2.4945 0.2346 -0.0160 34368TIP3 OH264612 3.096 6.302 0.306 0.4783 0.7498 -0.0199 34368TIP3 H164613 3.087 6.253 0.388 0.6695 -0.4568 -0.7075 34368TIP3 H264614 3.180 6.347 0.314 -0.7438 2.9844 1.6350 34369TIP3 OH264615 4.663 1.264 8.948 -0.5149 -0.1217 -0.1730 34369TIP3 H164616 4.751 1.280 8.914 -0.2849 -1.3884 -0.2270 34369TIP3 H264617 4.630 1.351 8.970 0.2068 0.5076 -1.4775 34370TIP3 OH264618 4.455 1.582 2.212 0.5146 0.6851 0.0676 34370TIP3 H164619 4.431 1.642 2.283 -0.6867 0.5365 -0.2067 34370TIP3 H264620 4.541 1.548 2.239 0.0140 0.5060 1.5392 34371TIP3 OH264621 10.686 2.314 2.326 -0.3719 -0.4026 0.7307 34371TIP3 H164622 10.757 2.323 2.389 1.8558 1.1135 -1.8002 34371TIP3 H264623 10.723 2.261 2.256 -1.8793 0.0993 -0.5025 34372TIP3 OH264624 9.584 0.761 8.589 0.2900 0.6143 -0.2966 34372TIP3 H164625 9.523 0.780 8.517 0.2788 -1.9169 -1.0412 34372TIP3 H264626 9.533 0.777 8.668 -0.3685 1.4110 -0.8589 34373TIP3 OH264627 0.173 11.930 10.137 -0.8577 -0.4554 -0.8239 34373TIP3 H164628 0.140 11.840 10.131 1.2801 -1.2609 -1.2760 34373TIP3 H264629 0.187 11.957 10.047 1.0535 -0.7044 -0.6376 34374TIP3 OH264630 10.826 1.173 9.823 -0.4883 -0.4419 -0.4412 34374TIP3 H164631 10.848 1.205 9.910 -0.0102 -0.5600 -0.5190 34374TIP3 H264632 10.833 1.251 9.767 2.9521 -1.0513 -1.0511 34375TIP3 OH264633 10.855 6.450 9.462 0.0317 0.1938 -0.2449 34375TIP3 H164634 10.898 6.528 9.498 0.9453 -0.0267 -0.8322 34375TIP3 H264635 10.765 6.479 9.444 -0.0137 0.7261 0.7770 34376TIP3 OH264636 1.061 9.124 2.565 -0.5298 -0.0604 -0.2132 34376TIP3 H164637 1.097 9.134 2.477 -0.9701 -0.3488 -0.4318 34376TIP3 H264638 1.039 9.213 2.592 0.6940 0.1693 0.0833 34377TIP3 OH264639 6.811 7.916 0.631 0.2122 -0.1271 -0.0290 34377TIP3 H164640 6.850 7.969 0.701 0.0005 0.2940 -0.2272 34377TIP3 H264641 6.718 7.938 0.633 -0.5075 -2.8344 1.9642 34378TIP3 OH264642 0.268 0.707 7.325 -0.4149 0.0255 0.0161 34378TIP3 H164643 0.206 0.646 7.286 -1.4120 -1.2221 3.2451 34378TIP3 H264644 0.249 0.704 7.419 3.0966 1.2233 0.9223 34379TIP3 OH264645 1.889 6.152 10.856 0.1758 -0.7907 0.3935 34379TIP3 H164646 1.964 6.115 10.902 -0.6117 -0.8708 1.6521 34379TIP3 H264647 1.821 6.163 10.923 -0.6003 0.2410 -0.4994 34380TIP3 OH264648 9.797 8.160 8.164 -0.2591 -0.2608 -0.2513 34380TIP3 H164649 9.771 8.070 8.145 1.9406 -0.4968 -2.8146 34380TIP3 H264650 9.739 8.213 8.109 0.2714 -0.3161 -0.8674 34381TIP3 OH264651 10.138 1.015 3.538 0.1529 -0.3820 0.3312 34381TIP3 H164652 10.079 0.943 3.514 -2.2237 2.0013 -1.5470 34381TIP3 H264653 10.143 1.069 3.459 1.3798 1.8370 1.8293 34382TIP3 OH264654 3.819 9.810 8.800 0.2735 0.4306 0.3452 34382TIP3 H164655 3.813 9.800 8.705 -0.4279 0.0098 0.4191 34382TIP3 H264656 3.769 9.736 8.834 -1.4914 1.8484 1.0073 34383TIP3 OH264657 6.179 4.662 4.003 0.2613 -0.2489 -0.8087 34383TIP3 H164658 6.134 4.582 4.029 0.2160 0.1713 0.5167 34383TIP3 H264659 6.257 4.665 4.060 0.8903 0.0514 -1.6661 34384TIP3 OH264660 2.263 4.270 9.381 0.1239 -0.3414 -0.5198 34384TIP3 H164661 2.351 4.286 9.417 -0.5555 0.5230 0.8413 34384TIP3 H264662 2.248 4.177 9.398 0.1127 -0.1197 0.8642 34385TIP3 OH264663 10.016 5.795 0.640 -0.2510 0.1407 -0.0140 34385TIP3 H164664 10.057 5.876 0.609 0.6046 -0.2238 0.1521 34385TIP3 H264665 9.990 5.749 0.560 0.4881 -0.0432 -0.1586 34386TIP3 OH264666 2.011 3.970 0.572 0.3624 -0.4466 -0.8875 34386TIP3 H164667 1.993 4.026 0.648 -1.6723 -0.6075 -1.2015 34386TIP3 H264668 2.085 3.916 0.600 0.6581 0.5467 0.4003 34387TIP3 OH264669 11.171 5.653 8.497 -0.6268 0.2358 0.3660 34387TIP3 H164670 11.103 5.691 8.551 -1.5886 -0.8882 -0.0069 34387TIP3 H264671 11.249 5.706 8.515 -1.3091 0.8409 1.6530 34388TIP3 OH264672 2.351 1.310 8.538 -0.4316 0.4930 -0.2265 34388TIP3 H164673 2.363 1.378 8.471 0.8109 0.5272 0.0058 34388TIP3 H264674 2.361 1.356 8.621 3.0660 -0.3355 -0.0668 34389TIP3 OH264675 4.301 1.605 9.047 0.2303 -0.2159 0.1857 34389TIP3 H164676 4.242 1.577 9.117 -0.3304 1.6668 0.5203 34389TIP3 H264677 4.243 1.642 8.981 0.7980 -1.5048 -1.1025 34390TIP3 OH264678 11.393 1.399 8.499 0.0008 -1.1982 -0.8073 34390TIP3 H164679 11.470 1.395 8.554 -0.1193 -0.4664 -0.5715 34390TIP3 H264680 11.320 1.375 8.556 -0.4642 1.9002 0.0878 34391TIP3 OH264681 2.170 10.706 9.783 0.1515 0.5719 -0.2734 34391TIP3 H164682 2.231 10.769 9.821 -0.9735 2.6039 -1.6219 34391TIP3 H264683 2.084 10.735 9.813 -0.2802 -1.9460 1.1889 34392TIP3 OH264684 3.799 1.858 1.526 -0.1072 -0.1189 -0.8393 34392TIP3 H164685 3.743 1.892 1.456 0.5686 0.8633 -0.9216 34392TIP3 H264686 3.815 1.766 1.501 -0.4680 0.0120 -1.5875 34393TIP3 OH264687 5.366 9.499 8.430 -0.0301 0.3460 0.0394 34393TIP3 H164688 5.431 9.550 8.381 -0.5899 2.0343 0.9805 34393TIP3 H264689 5.284 9.515 8.384 0.0238 -1.0487 -0.6002 34394TIP3 OH264690 1.440 11.120 2.269 -0.0827 0.3955 -0.5335 34394TIP3 H164691 1.490 11.152 2.343 0.7783 -0.5411 -0.6846 34394TIP3 H264692 1.436 11.194 2.208 0.4482 0.7153 -0.1836 34395TIP3 OH264693 11.510 10.742 2.020 0.5868 -0.5058 0.5096 34395TIP3 H164694 11.598 10.731 2.055 -0.2031 -1.5311 2.2773 34395TIP3 H264695 11.508 10.833 1.990 2.1529 -0.3896 0.6653 34396TIP3 OH264696 6.820 3.075 1.689 -0.0558 -0.3356 0.1626 34396TIP3 H164697 6.798 3.168 1.685 0.7349 -0.1762 -0.8804 34396TIP3 H264698 6.798 3.049 1.778 0.6952 1.1087 0.7994 34397TIP3 OH264699 7.369 10.938 8.197 -0.1491 0.4034 -0.0345 34397TIP3 H164700 7.458 10.970 8.210 -0.1607 0.1949 0.5550 34397TIP3 H264701 7.322 10.964 8.275 -0.4137 -0.1618 -0.0031 34398TIP3 OH264702 4.062 2.512 9.442 -0.5259 -0.6118 -0.2346 34398TIP3 H164703 4.147 2.472 9.463 0.0865 1.6357 2.0173 34398TIP3 H264704 4.000 2.439 9.443 1.1760 -2.1317 -0.7528 34399TIP3 OH264705 3.592 4.456 10.840 -0.2699 0.2407 0.4475 34399TIP3 H164706 3.648 4.511 10.894 -1.4960 1.0278 0.9605 34399TIP3 H264707 3.541 4.404 10.903 0.6216 -1.2648 -0.0208 34400TIP3 OH264708 0.854 2.279 1.488 -0.5485 -0.6012 0.6644 34400TIP3 H164709 0.936 2.243 1.453 -0.5345 0.7554 -0.8182 34400TIP3 H264710 0.876 2.368 1.513 -1.6007 -0.1507 0.0622 34401TIP3 OH264711 4.186 2.337 3.926 -0.6702 0.0752 -0.0172 34401TIP3 H164712 4.105 2.286 3.917 -0.2716 -0.6373 0.4079 34401TIP3 H264713 4.159 2.415 3.975 -0.8388 -0.8388 1.4173 34402TIP3 OH264714 4.858 2.099 3.355 -0.5807 0.4332 -0.1065 34402TIP3 H164715 4.930 2.086 3.294 -1.1842 0.4577 -0.8362 34402TIP3 H264716 4.812 2.015 3.356 0.1096 0.0311 1.2482 34403TIP3 OH264717 7.400 4.529 0.639 -0.2338 -0.0573 -0.4109 34403TIP3 H164718 7.393 4.623 0.622 1.0241 0.0482 -0.4445 34403TIP3 H264719 7.408 4.523 0.735 -0.2259 -0.1157 -0.4151 34404TIP3 OH264720 3.899 11.669 10.033 -0.1851 -0.0737 0.3063 34404TIP3 H164721 3.992 11.648 10.023 -0.3432 -0.0928 -1.4287 34404TIP3 H264722 3.854 11.585 10.022 -0.5104 0.2657 -1.1974 34405TIP3 OH264723 10.908 3.881 0.690 0.0622 -0.0933 0.4741 34405TIP3 H164724 10.945 3.793 0.705 -1.3793 -0.2901 3.5591 34405TIP3 H264725 10.861 3.873 0.607 2.1372 -1.4102 -0.6791 34406TIP3 OH264726 0.176 11.262 1.710 -0.6617 -1.0229 -0.1977 34406TIP3 H164727 0.100 11.226 1.756 -1.0910 -1.3083 -1.1150 34406TIP3 H264728 0.242 11.274 1.779 -1.1079 -1.9268 0.4102 34407TIP3 OH264729 8.135 3.052 1.628 0.1235 0.0327 -0.3742 34407TIP3 H164730 8.157 3.050 1.535 -0.1605 0.9632 -0.4790 34407TIP3 H264731 8.205 3.103 1.668 -1.0237 1.8133 -0.4935 34408TIP3 OH264732 0.618 5.823 2.366 0.2111 -0.1764 -0.5546 34408TIP3 H164733 0.589 5.732 2.357 -2.6499 0.6075 -0.3459 34408TIP3 H264734 0.545 5.866 2.411 2.3244 1.8293 1.2174 34409TIP3 OH264735 11.282 9.279 2.722 -0.2768 -0.3102 0.0592 34409TIP3 H164736 11.233 9.234 2.654 -1.0828 -1.9537 1.6659 34409TIP3 H264737 11.247 9.368 2.722 -3.0059 -1.2988 0.8414 34410TIP3 OH264738 1.565 1.204 1.012 -0.7506 -0.1085 0.5947 34410TIP3 H164739 1.639 1.146 1.034 -0.2215 1.4904 3.4992 34410TIP3 H264740 1.488 1.148 1.020 -0.0857 -0.9947 1.0407 34411TIP3 OH264741 1.949 10.964 7.095 -0.0050 0.6597 0.1539 34411TIP3 H164742 1.886 10.944 7.026 -0.0369 -0.4503 0.4918 34411TIP3 H264743 1.922 11.050 7.128 -1.3888 0.1614 0.3616 34412TIP3 OH264744 9.703 1.051 9.884 -0.5472 -0.1496 -0.0273 34412TIP3 H164745 9.727 1.113 9.815 0.2318 -1.7043 -1.2087 34412TIP3 H264746 9.628 1.004 9.848 -1.5606 0.4994 1.1331 34413TIP3 OH264747 4.909 8.966 10.613 -0.0329 -0.9721 0.0370 34413TIP3 H164748 4.961 8.923 10.546 -0.8006 0.7585 -1.7833 34413TIP3 H264749 4.828 8.914 10.618 -0.0902 -0.9472 -0.6066 34414TIP3 OH264750 8.375 4.769 8.580 0.0596 0.1936 -0.2331 34414TIP3 H164751 8.467 4.771 8.551 0.2692 1.8650 0.4246 34414TIP3 H264752 8.347 4.679 8.564 1.7225 -0.2766 -0.7382 34415TIP3 OH264753 8.542 10.891 3.068 0.7538 -0.5910 -0.0249 34415TIP3 H164754 8.548 10.902 3.162 -3.8325 -1.5765 0.6387 34415TIP3 H264755 8.566 10.800 3.052 2.0853 -0.2686 0.0422 34416TIP3 OH264756 4.794 6.606 0.726 -0.5625 -0.1051 -0.0924 34416TIP3 H164757 4.889 6.593 0.729 -0.4155 0.8024 -0.5022 34416TIP3 H264758 4.758 6.519 0.740 0.3351 -0.4896 -0.0890 34417TIP3 OH264759 4.867 2.350 3.468 0.3265 0.5325 -0.5659 34417TIP3 H164760 4.953 2.362 3.428 1.5147 1.0150 1.9418 34417TIP3 H264761 4.839 2.262 3.439 1.5521 0.4437 -1.5700 34418TIP3 OH264762 10.782 10.916 7.837 -0.3290 -0.4275 -0.5262 34418TIP3 H164763 10.878 10.911 7.831 -0.1378 2.4576 -1.6688 34418TIP3 H264764 10.751 10.884 7.752 -0.1426 1.3850 -1.3181 34419TIP3 OH264765 11.059 2.974 1.224 0.4157 -0.2576 -0.0054 34419TIP3 H164766 11.104 2.973 1.309 0.4651 -0.0900 -0.0307 34419TIP3 H264767 11.095 2.898 1.178 2.3451 1.1378 -0.9048 34420TIP3 OH264768 11.819 4.699 6.897 0.0796 -0.2617 0.1660 34420TIP3 H164769 11.899 4.692 6.845 0.7852 3.3899 0.4422 34420TIP3 H264770 11.849 4.723 6.985 -1.2406 1.7064 0.1493 34421TIP3 OH264771 3.051 3.327 0.095 -0.1109 -0.1156 0.3969 34421TIP3 H164772 3.042 3.264 0.167 0.7578 0.5011 1.0604 34421TIP3 H264773 3.123 3.293 0.042 -1.5859 -1.2788 -0.9664 34422TIP3 OH264774 8.001 2.750 9.715 0.2259 0.0037 -0.2372 34422TIP3 H164775 8.044 2.744 9.629 -0.0244 2.7802 -0.6513 34422TIP3 H264776 8.066 2.718 9.777 0.8227 -0.9910 -1.3269 34423TIP3 OH264777 8.364 3.858 8.718 -0.0730 0.1618 0.3747 34423TIP3 H164778 8.346 3.949 8.695 0.7700 0.1227 -0.5085 34423TIP3 H264779 8.445 3.861 8.769 1.5969 -0.3029 -2.0907 34424TIP3 OH264780 3.306 10.730 7.570 0.4295 0.1786 0.1236 34424TIP3 H164781 3.241 10.798 7.552 0.7912 0.2731 -0.8786 34424TIP3 H264782 3.274 10.653 7.524 0.5980 -0.0180 0.3298 34425TIP3 OH264783 0.287 8.231 7.406 -0.2202 0.4282 0.3998 34425TIP3 H164784 0.369 8.225 7.357 0.0763 -0.5681 0.9890 34425TIP3 H264785 0.219 8.210 7.342 -0.0487 1.3928 -0.1251 34426TIP3 OH264786 9.145 2.315 10.912 0.0355 -0.2057 0.0020 34426TIP3 H164787 9.051 2.311 10.928 0.0516 0.0739 0.1894 34426TIP3 H264788 9.155 2.380 10.843 -0.0773 -1.8604 -1.6325 34427TIP3 OH264789 9.057 10.752 2.472 0.3267 0.6305 0.2254 34427TIP3 H164790 9.030 10.844 2.472 -3.3552 -0.2550 -0.4008 34427TIP3 H264791 9.030 10.719 2.558 2.1477 0.2081 0.6757 34428TIP3 OH264792 8.304 2.998 8.943 0.4186 -0.0893 0.4307 34428TIP3 H164793 8.395 2.972 8.956 0.1024 -1.6760 -0.3270 34428TIP3 H264794 8.253 2.922 8.972 -0.5998 0.1958 -0.5464 34429TIP3 OH264795 11.569 11.623 0.817 0.3868 -0.1063 0.1029 34429TIP3 H164796 11.536 11.657 0.734 3.5861 -0.2095 -1.3722 34429TIP3 H264797 11.534 11.682 0.883 -3.1051 -0.6301 -1.1042 34430TIP3 OH264798 5.569 6.089 1.727 -0.4709 0.1396 0.8312 34430TIP3 H164799 5.619 6.138 1.792 1.0403 -0.0574 -0.1060 34430TIP3 H264800 5.601 5.999 1.735 -1.2434 -0.1485 0.7262 34431TIP3 OH264801 1.112 8.054 8.502 0.0600 -0.1474 0.0010 34431TIP3 H164802 1.122 8.033 8.595 1.0079 -0.0806 -0.0749 34431TIP3 H264803 1.200 8.045 8.466 -0.1185 0.7509 -0.7003 34432TIP3 OH264804 2.752 3.124 1.218 -0.0615 -0.0301 0.1120 34432TIP3 H164805 2.706 3.054 1.171 0.5935 -0.8375 0.6623 34432TIP3 H264806 2.823 3.080 1.264 -0.1197 0.8947 1.1100 34433TIP3 OH264807 6.233 2.067 0.873 0.5054 0.2862 0.0678 34433TIP3 H164808 6.261 2.152 0.838 2.7912 -1.1016 -1.8019 34433TIP3 H264809 6.160 2.041 0.817 -0.0911 0.9277 0.5372 34434TIP3 OH264810 11.234 8.018 3.399 0.2397 0.5029 -0.7108 34434TIP3 H164811 11.293 8.046 3.329 1.0109 2.2342 0.5397 34434TIP3 H264812 11.151 8.061 3.378 0.8724 2.2447 0.1423 34435TIP3 OH264813 7.922 3.992 0.880 -0.6802 -0.0530 -0.8400 34435TIP3 H164814 7.896 3.903 0.901 -2.8070 0.7901 0.4265 34435TIP3 H264815 7.952 4.029 0.963 2.6677 -0.2461 -1.8001 34436TIP3 OH264816 4.000 6.276 2.450 0.1431 -0.5579 -0.0601 34436TIP3 H164817 3.993 6.284 2.355 -0.0691 0.7489 0.0482 34436TIP3 H264818 4.046 6.193 2.464 -0.4703 -1.1328 -1.2702 34437TIP3 OH264819 7.293 2.109 1.981 -0.3523 0.2322 0.4400 34437TIP3 H164820 7.330 2.061 1.907 -2.8344 0.9408 -1.3921 34437TIP3 H264821 7.273 2.041 2.046 -0.3983 -0.7372 -0.5603 34438TIP3 OH264822 3.493 6.447 11.007 0.4453 -0.0369 -0.2187 34438TIP3 H164823 3.481 6.527 11.058 -2.2487 1.4208 -2.8380 34438TIP3 H264824 3.534 6.476 10.926 1.3360 -1.6974 -0.4034 34439TIP3 OH264825 4.204 10.784 2.873 0.3158 -0.7441 0.5324 34439TIP3 H164826 4.202 10.697 2.913 -1.7633 -1.1659 -0.3423 34439TIP3 H264827 4.127 10.785 2.815 0.0237 1.8341 0.8681 34440TIP3 OH264828 10.394 6.518 8.581 -0.2718 0.0707 0.2595 34440TIP3 H164829 10.450 6.448 8.614 -0.7308 -0.2687 0.3273 34440TIP3 H264830 10.455 6.586 8.554 0.1739 -0.2862 0.3471 34441TIP3 OH264831 4.282 0.757 8.021 0.4348 0.6699 0.3776 34441TIP3 H164832 4.242 0.672 8.001 0.5165 0.9834 -1.2065 34441TIP3 H264833 4.263 0.812 7.945 -2.8290 3.3441 2.7991 34442TIP3 OH264834 11.547 3.305 8.759 -0.0812 -0.2423 0.1419 34442TIP3 H164835 11.608 3.311 8.686 0.2018 1.6916 0.4888 34442TIP3 H264836 11.473 3.255 8.725 -0.1817 1.0319 -1.6337 34443TIP3 OH264837 4.930 2.756 2.541 0.2768 0.4062 0.0778 34443TIP3 H164838 4.852 2.783 2.590 0.0816 -0.3199 0.1727 34443TIP3 H264839 4.910 2.781 2.450 -1.0429 -1.7372 -0.2982 34444TIP3 OH264840 7.405 7.507 0.200 0.2620 0.1672 0.4994 34444TIP3 H164841 7.439 7.498 0.288 1.0971 2.0440 0.4218 34444TIP3 H264842 7.313 7.529 0.212 0.0804 -0.7582 0.8511 34445TIP3 OH264843 1.327 1.740 10.813 0.5249 -0.1545 -0.6938 34445TIP3 H164844 1.369 1.703 10.890 -0.1765 -0.4798 -0.4619 34445TIP3 H264845 1.398 1.785 10.766 0.9642 0.0067 0.1109 34446TIP3 OH264846 4.233 5.412 2.002 -0.5243 -0.0207 -0.3601 34446TIP3 H164847 4.258 5.497 1.967 -0.6398 0.2549 0.2142 34446TIP3 H264848 4.315 5.373 2.032 -0.2778 -0.6866 -1.8352 34447TIP3 OH264849 8.923 5.060 0.576 0.5848 0.3416 -0.2525 34447TIP3 H164850 8.883 5.003 0.642 1.4799 -0.3838 -0.3237 34447TIP3 H264851 9.000 5.013 0.547 1.6028 1.7949 0.0030 34448TIP3 OH264852 1.039 3.273 10.605 -0.3758 -0.2297 -0.2096 34448TIP3 H164853 0.977 3.342 10.580 1.5770 2.1808 1.1418 34448TIP3 H264854 1.012 3.248 10.693 -0.2115 -0.1306 -0.1317 34449TIP3 OH264855 10.580 10.614 0.598 0.1122 0.7526 0.1205 34449TIP3 H164856 10.544 10.637 0.512 -0.1538 -0.5569 -0.1323 34449TIP3 H264857 10.669 10.649 0.596 0.4297 -0.0818 -1.0600 34450TIP3 OH264858 8.889 2.375 8.591 0.1837 -0.0904 0.2698 34450TIP3 H164859 8.933 2.450 8.632 0.0934 -1.4889 3.1571 34450TIP3 H264860 8.831 2.342 8.659 -1.7802 -1.2251 -1.8359 34451TIP3 OH264861 12.021 0.795 1.244 0.6420 -0.4317 0.2464 34451TIP3 H164862 11.947 0.782 1.185 1.0076 0.6644 -0.4888 34451TIP3 H264863 11.983 0.838 1.321 0.2506 -1.4060 0.6168 34452TIP3 OH264864 0.305 8.224 0.985 0.3649 0.0876 -0.7665 34452TIP3 H164865 0.229 8.222 0.927 -0.1238 -0.9181 -0.1163 34452TIP3 H264866 0.272 8.263 1.066 1.4283 3.0466 -1.6251 34453TIP3 OH264867 3.291 9.560 3.513 -0.2450 0.3992 0.5302 34453TIP3 H164868 3.244 9.642 3.496 0.4340 0.7144 0.1236 34453TIP3 H264869 3.228 9.506 3.560 -1.3268 0.4475 -0.8174 34454TIP3 OH264870 1.370 3.680 3.024 -0.3203 -0.3532 -0.1455 34454TIP3 H164871 1.308 3.748 2.998 -1.9847 -1.8235 -0.2125 34454TIP3 H264872 1.320 3.623 3.082 0.6157 -2.2100 -1.0675 34455TIP3 OH264873 10.859 6.148 10.470 0.0736 0.6284 0.4964 34455TIP3 H164874 10.934 6.176 10.417 -0.4258 0.3218 -0.3972 34455TIP3 H264875 10.809 6.228 10.485 -1.6430 0.2853 -2.5158 34456TIP3 OH264876 7.093 7.708 3.131 0.1995 -0.2977 -0.2824 34456TIP3 H164877 7.037 7.678 3.203 -0.3847 1.4530 0.0245 34456TIP3 H264878 7.182 7.693 3.164 -0.0664 -0.2287 0.4998 34457TIP3 OH264879 9.991 2.455 1.266 -0.1937 0.2595 -0.7207 34457TIP3 H164880 9.933 2.394 1.220 0.7545 0.4914 -2.2861 34457TIP3 H264881 9.996 2.420 1.355 -0.2406 -1.5587 -1.3805 34458TIP3 OH264882 6.244 2.394 11.045 0.5137 -0.0695 -0.2860 34458TIP3 H164883 6.310 2.407 0.046 -0.8909 0.7646 0.9513 34458TIP3 H264884 6.239 2.479 11.001 -1.5630 0.7298 1.3479 34459TIP3 OH264885 3.133 5.157 9.793 0.2283 -0.1753 0.5611 34459TIP3 H164886 3.195 5.230 9.784 -0.4106 0.1415 -1.9374 34459TIP3 H264887 3.168 5.105 9.865 0.9964 2.2881 2.1024 34460TIP3 OH264888 9.701 7.072 0.608 -0.1913 0.1260 0.5352 34460TIP3 H164889 9.773 7.136 0.607 0.8598 -1.0365 0.0689 34460TIP3 H264890 9.622 7.126 0.605 0.6196 1.4643 1.7829 34461TIP3 OH264891 6.378 6.243 1.949 -0.6774 0.2217 -0.3986 34461TIP3 H164892 6.342 6.159 1.922 -2.4263 0.9769 -0.5447 34461TIP3 H264893 6.333 6.307 1.894 -0.0466 1.3224 0.3313 34462TIP3 OH264894 11.839 2.196 1.598 -0.0201 0.5300 0.1528 34462TIP3 H164895 11.767 2.136 1.618 -0.4583 1.1416 0.4465 34462TIP3 H264896 11.886 2.205 1.681 0.2134 0.3831 0.0390 34463TIP3 OH264897 10.243 8.008 1.166 -0.2798 0.2051 0.2646 34463TIP3 H164898 10.176 8.039 1.104 -0.4012 -1.0763 -0.2792 34463TIP3 H264899 10.300 8.084 1.180 -1.8107 1.3366 0.7199 34464TIP3 OH264900 0.732 2.416 0.905 0.4291 -0.3738 0.0776 34464TIP3 H164901 0.818 2.455 0.886 -0.0544 0.8460 0.3236 34464TIP3 H264902 0.706 2.375 0.822 0.5434 0.6172 -0.4605 34465TIP3 OH264903 1.549 2.851 8.548 0.3283 -0.3440 -0.0798 34465TIP3 H164904 1.631 2.810 8.519 0.3768 -0.0934 -0.2994 34465TIP3 H264905 1.504 2.873 8.466 -0.1101 -0.7768 0.0382 34466TIP3 OH264906 4.418 5.714 1.301 -0.3644 -0.4705 0.4305 34466TIP3 H164907 4.406 5.712 1.206 -1.2685 1.0203 0.4887 34466TIP3 H264908 4.439 5.623 1.324 1.1592 -0.6289 -1.3389 34467TIP3 OH264909 8.751 6.665 10.016 -0.1208 0.2372 0.0511 34467TIP3 H164910 8.722 6.658 10.106 -0.0446 -2.4607 -0.0397 34467TIP3 H264911 8.679 6.708 9.970 -0.8729 0.1396 1.1077 34468TIP3 OH264912 8.085 6.775 8.364 0.3561 -0.2913 0.2534 34468TIP3 H164913 8.094 6.688 8.326 1.1185 -0.0397 -0.1746 34468TIP3 H264914 8.074 6.759 8.458 1.9375 -0.8199 0.3845 34469TIP3 OH264915 8.690 1.929 9.616 0.1808 0.1408 -0.1366 34469TIP3 H164916 8.753 1.896 9.552 -0.2690 -0.7141 -0.1668 34469TIP3 H264917 8.660 1.850 9.662 -1.4201 0.4038 -0.6455 34470TIP3 OH264918 6.520 0.876 8.576 0.1582 0.6414 0.1068 34470TIP3 H164919 6.516 0.792 8.531 -0.1518 0.3775 0.6142 34470TIP3 H264920 6.521 0.854 8.669 -3.0601 1.2154 0.3905 34471TIP3 OH264921 3.470 10.626 2.772 -0.4265 -0.4668 0.2223 34471TIP3 H164922 3.492 10.554 2.713 1.5912 -2.0798 2.6811 34471TIP3 H264923 3.390 10.597 2.817 0.2695 -1.1511 1.0620 34472TIP3 OH264924 12.017 11.943 9.141 -0.8080 -0.5534 0.9140 34472TIP3 H164925 12.052 12.027 9.112 -1.1137 -0.7636 -0.1121 34472TIP3 H264926 12.089 11.881 9.128 -0.6624 -0.4979 1.4398 34473TIP3 OH264927 0.724 3.625 9.448 0.2366 -0.2684 0.0528 34473TIP3 H164928 0.702 3.575 9.369 -0.7571 -1.1127 0.8343 34473TIP3 H264929 0.777 3.698 9.416 -0.5626 -0.3061 -1.4627 34474TIP3 OH264930 1.036 2.565 10.856 -0.5490 -0.1012 -0.2468 34474TIP3 H164931 0.978 2.555 10.931 -1.0845 -0.5472 -0.7054 34474TIP3 H264932 1.006 2.645 10.813 0.1451 0.4833 0.3398 34475TIP3 OH264933 9.643 0.581 0.009 -0.1658 0.5883 0.2822 34475TIP3 H164934 9.701 0.649 0.043 -0.2176 1.3511 -1.0634 34475TIP3 H264935 9.563 0.588 0.062 -0.3160 1.8570 -0.0705 34476TIP3 OH264936 2.226 7.333 2.446 -0.4904 -0.1617 -0.2368 34476TIP3 H164937 2.163 7.261 2.441 -0.3496 -0.4062 1.0745 34476TIP3 H264938 2.273 7.317 2.527 -0.5074 1.4592 0.1191 34477TIP3 OH264939 2.532 6.277 9.634 0.0532 -0.3083 0.0879 34477TIP3 H164940 2.552 6.210 9.700 -1.1547 0.6325 1.4723 34477TIP3 H264941 2.613 6.326 9.624 -0.1968 0.6373 2.2393 34478TIP3 OH264942 10.415 1.640 10.874 0.0464 0.3659 -0.0931 34478TIP3 H164943 10.418 1.579 10.948 1.0655 0.6156 0.0853 34478TIP3 H264944 10.398 1.726 10.914 1.1592 0.5931 -0.0712 34479TIP3 OH264945 2.115 3.741 10.700 -0.4324 0.4911 0.1243 34479TIP3 H164946 2.164 3.703 10.773 1.9468 2.1169 -0.5026 34479TIP3 H264947 2.140 3.834 10.700 -1.6494 0.8730 -1.7402 34480TIP3 OH264948 5.352 1.883 4.037 0.2458 0.2193 0.3365 34480TIP3 H164949 5.286 1.938 3.995 1.7581 0.6442 -1.6593 34480TIP3 H264950 5.421 1.945 4.062 0.7938 -0.4503 0.5134 34481TIP3 OH264951 0.122 2.635 1.695 -0.5789 0.4090 0.0844 34481TIP3 H164952 0.102 2.707 1.635 -0.6409 0.4480 0.1512 34481TIP3 H264953 0.216 2.646 1.714 -0.5591 0.3954 -0.0064 34482TIP3 OH264954 8.451 4.472 3.388 -0.2156 0.2015 0.2846 34482TIP3 H164955 8.528 4.465 3.331 -0.4364 1.9910 -0.3185 34482TIP3 H264956 8.474 4.422 3.466 2.8288 2.9102 1.3788 34483TIP3 OH264957 1.148 5.857 0.375 0.0135 0.1583 -0.6034 34483TIP3 H164958 1.176 5.948 0.362 0.7467 -0.1130 -1.0046 34483TIP3 H264959 1.149 5.819 0.288 -1.9985 0.2110 -0.6898 34484TIP3 OH264960 2.899 0.946 0.912 -0.1102 -0.5468 -0.4130 34484TIP3 H164961 2.938 1.000 0.982 1.1146 0.1115 -1.5579 34484TIP3 H264962 2.932 0.858 0.929 -0.7544 -0.6234 0.4961 34485TIP3 OH264963 10.724 10.397 8.319 -0.5558 -0.1778 0.3330 34485TIP3 H164964 10.815 10.418 8.336 -0.6148 -0.2932 0.8010 34485TIP3 H264965 10.717 10.397 8.223 0.3314 -1.8287 0.2324 34486TIP3 OH264966 9.160 3.943 3.205 -0.4282 -0.2713 0.3810 34486TIP3 H164967 9.150 3.858 3.246 0.1085 -0.7113 -0.3649 34486TIP3 H264968 9.126 3.931 3.116 0.4567 0.0354 -0.0124 34487TIP3 OH264969 8.457 0.325 0.122 -0.6647 -0.3061 0.4636 34487TIP3 H164970 8.449 0.371 0.206 0.6758 -0.6036 0.7822 34487TIP3 H264971 8.460 0.396 0.057 -0.0502 0.0165 0.8264 34488TIP3 OH264972 3.689 9.626 1.326 -1.1670 -0.3498 0.2398 34488TIP3 H164973 3.778 9.609 1.356 -0.9652 -1.3092 -0.8156 34488TIP3 H264974 3.680 9.721 1.330 -0.2334 -0.2640 0.7135 34489TIP3 OH264975 3.986 7.244 8.166 -0.4412 -0.2898 0.2157 34489TIP3 H164976 4.066 7.236 8.115 -0.7214 -0.1072 -0.2644 34489TIP3 H264977 4.013 7.232 8.257 -0.0018 -1.0487 -0.0119 34490TIP3 OH264978 12.054 7.195 2.893 -0.9842 -0.1285 -0.5768 34490TIP3 H164979 12.052 7.178 2.987 -2.6763 -0.7898 -0.7014 34490TIP3 H264980 12.037 7.110 2.852 -0.0793 0.1122 -1.5021 34491TIP3 OH264981 9.520 1.807 11.045 -0.2428 0.8774 -0.0377 34491TIP3 H164982 9.437 1.770 0.008 -1.2488 0.6185 -2.8546 34491TIP3 H264983 9.577 1.731 11.032 0.1106 0.9700 0.8964 34492TIP3 OH264984 6.768 0.593 1.565 -0.3514 0.0834 -0.1790 34492TIP3 H164985 6.747 0.522 1.626 1.1152 1.2537 1.7653 34492TIP3 H264986 6.692 0.651 1.568 -1.0728 -0.7899 -0.9204 34493TIP3 OH264987 8.461 7.789 10.158 -0.0530 -0.1987 0.2746 34493TIP3 H164988 8.436 7.841 10.082 -0.6429 -0.1882 0.4736 34493TIP3 H264989 8.378 7.763 10.198 0.2492 -0.5564 0.6763 34494TIP3 OH264990 6.374 9.610 1.809 0.3633 0.4947 0.1235 34494TIP3 H164991 6.312 9.637 1.742 -0.7424 2.1035 1.7026 34494TIP3 H264992 6.458 9.646 1.780 0.4881 -1.1032 -1.6803 34495TIP3 OH264993 6.875 11.356 10.251 0.1935 0.4489 -0.1418 34495TIP3 H164994 6.942 11.397 10.196 -1.1397 -0.6660 -2.7762 34495TIP3 H264995 6.796 11.355 10.196 -1.2295 -0.8241 1.7867 34496TIP3 OH264996 5.766 4.807 1.042 0.2601 0.6175 -0.3822 34496TIP3 H164997 5.766 4.747 1.117 -1.4459 -0.6632 -1.3222 34496TIP3 H264998 5.795 4.891 1.078 0.8051 -0.2766 1.4038 34497TIP3 OH264999 2.256 0.375 9.302 -0.3653 -0.4400 0.0693 34497TIP3 H165000 2.224 0.396 9.213 -1.5443 1.6860 0.9047 34497TIP3 H265001 2.177 0.378 9.356 0.3749 -1.4795 1.2455 34498TIP3 OH265002 11.418 3.436 0.699 0.1084 -0.0400 -0.1351 34498TIP3 H165003 11.483 3.485 0.749 1.3710 0.2504 -1.9514 34498TIP3 H265004 11.383 3.499 0.637 0.8790 -1.0629 -1.6899 34499TIP3 OH265005 2.506 2.432 1.459 0.3793 -0.2800 0.4276 34499TIP3 H165006 2.559 2.353 1.475 1.9791 0.8766 1.1268 34499TIP3 H265007 2.441 2.431 1.529 -1.0075 -2.0417 -0.7935 34500TIP3 OH265008 4.067 2.727 1.117 0.0502 -0.2511 0.3891 34500TIP3 H165009 4.136 2.664 1.139 -1.5742 -1.3153 3.0446 34500TIP3 H265010 4.079 2.798 1.180 -1.0670 -0.3121 0.6866 34501TIP3 OH265011 4.153 7.241 8.457 -0.4167 -0.4732 -0.1216 34501TIP3 H165012 4.130 7.185 8.531 0.6240 -1.2403 -0.3472 34501TIP3 H265013 4.248 7.249 8.462 -0.2338 -1.1736 -1.7831 34502TIP3 OH265014 2.140 9.632 0.756 0.3130 -0.3748 -0.6188 34502TIP3 H165015 2.058 9.675 0.781 1.3686 0.8228 1.0251 34502TIP3 H265016 2.113 9.553 0.709 -1.7701 -0.1040 0.0307 34503TIP3 OH265017 4.717 1.012 9.715 -0.0003 -0.0786 0.1117 34503TIP3 H165018 4.705 1.087 9.656 2.1679 -0.5102 -0.9756 34503TIP3 H265019 4.705 0.935 9.658 -0.2609 -0.5452 0.7813 34504TIP3 OH265020 7.796 8.972 9.016 -0.0113 0.1433 -0.0837 34504TIP3 H165021 7.750 9.032 9.075 1.9211 0.9817 0.6546 34504TIP3 H265022 7.747 8.977 8.934 -0.5148 1.9482 0.2830 34505TIP3 OH265023 6.199 4.580 9.696 -0.2643 -0.0700 -0.0595 34505TIP3 H165024 6.293 4.586 9.682 -0.2378 0.4119 0.3192 34505TIP3 H265025 6.163 4.656 9.649 -0.1499 1.7649 2.6172 34506TIP3 OH265026 7.090 11.030 2.759 0.5730 0.3913 -0.1747 34506TIP3 H165027 7.074 10.935 2.764 0.1989 0.4150 -0.7129 34506TIP3 H265028 7.180 11.037 2.727 -0.4956 0.1323 -3.6856 34507TIP3 OH265029 10.658 2.315 0.203 0.0083 -0.4920 0.3009 34507TIP3 H165030 10.686 2.258 0.275 -0.2937 -0.0007 0.8136 34507TIP3 H265031 10.564 2.326 0.216 0.2269 0.9249 0.7981 34508TIP3 OH265032 9.430 2.041 10.077 -0.1873 0.4622 -0.0784 34508TIP3 H165033 9.342 2.007 10.063 -0.8872 2.9268 -2.3996 34508TIP3 H265034 9.487 1.977 10.034 -0.8070 -0.8887 1.0153 34509TIP3 OH265035 5.199 10.690 3.287 0.5637 0.4567 -0.5040 34509TIP3 H165036 5.118 10.660 3.327 1.3101 -1.7732 -0.4999 34509TIP3 H265037 5.192 10.786 3.286 -2.0239 0.3425 -0.4961 34510TIP3 OH265038 11.474 10.898 3.911 0.3282 -0.0727 0.2049 34510TIP3 H165039 11.533 10.842 3.860 -1.0656 0.6145 -2.3136 34510TIP3 H265040 11.438 10.839 3.978 0.8345 -1.5342 -0.7531 34511TIP3 OH265041 3.639 6.433 3.985 0.4067 -0.2076 0.0335 34511TIP3 H165042 3.632 6.519 4.027 0.4364 0.8983 -2.0907 34511TIP3 H265043 3.653 6.453 3.892 -1.4849 -2.5066 -0.8442 34512TIP3 OH265044 11.208 11.577 7.752 -0.2152 -0.1321 -0.0444 34512TIP3 H165045 11.181 11.583 7.661 3.2706 0.1697 -1.2222 34512TIP3 H265046 11.165 11.650 7.796 -0.6703 0.7233 -1.8458 34513TIP3 OH265047 11.517 11.629 3.595 0.3342 0.2946 -0.1975 34513TIP3 H165048 11.487 11.693 3.530 -0.5715 1.7367 1.5408 34513TIP3 H265049 11.437 11.598 3.637 0.8594 -1.0816 -0.1831 34514TIP3 OH265050 10.354 5.623 8.360 0.5531 0.2804 0.2540 34514TIP3 H165051 10.392 5.564 8.295 -0.0028 -0.1756 0.3309 34514TIP3 H265052 10.413 5.618 8.435 1.8320 1.6829 -0.6005 34515TIP3 OH265053 3.341 5.389 0.497 0.3174 0.1328 0.2695 34515TIP3 H165054 3.290 5.336 0.559 0.8504 -1.0835 -0.3185 34515TIP3 H265055 3.424 5.342 0.488 0.9132 1.2222 -0.0578 34516TIP3 OH265056 0.203 5.757 3.126 0.7862 0.0951 0.0120 34516TIP3 H165057 0.158 5.831 3.167 -2.1946 -2.1799 1.2546 34516TIP3 H265058 0.197 5.774 3.032 -0.7424 0.9748 0.2375 34517TIP3 OH265059 2.832 9.320 2.481 0.1954 -0.1897 0.4670 34517TIP3 H165060 2.891 9.340 2.408 1.0576 0.9136 1.4110 34517TIP3 H265061 2.873 9.362 2.557 -1.2357 -0.3611 1.3798 34518TIP3 OH265062 5.623 9.949 1.931 0.0432 -0.5357 -0.1975 34518TIP3 H165063 5.698 9.899 1.901 1.4046 0.7820 0.8735 34518TIP3 H265064 5.645 10.040 1.914 -1.4667 -0.1285 -0.1608 34519TIP3 OH265065 4.101 5.930 0.020 -0.4792 -0.3684 0.6053 34519TIP3 H165066 4.195 5.940 0.032 -0.1371 -0.8783 -1.2644 34519TIP3 H265067 4.062 5.982 0.090 1.1953 2.5763 -0.4812 34520TIP3 OH265068 3.143 11.989 0.990 0.1934 0.0475 -0.0016 34520TIP3 H165069 3.102 11.903 1.002 0.2376 0.0480 0.1498 34520TIP3 H265070 3.235 11.970 0.974 0.0756 0.0294 -0.6814 34521TIP3 OH265071 1.605 2.529 8.438 -0.8085 -0.1581 0.2741 34521TIP3 H165072 1.665 2.603 8.432 -0.8550 -0.1271 0.1848 34521TIP3 H265073 1.590 2.503 8.347 -0.6734 -0.3728 0.3113 34522TIP3 OH265074 1.532 1.886 8.955 -0.3851 0.4960 -0.1305 34522TIP3 H165075 1.563 1.916 8.870 2.4647 0.1813 0.6946 34522TIP3 H265076 1.536 1.963 9.011 0.2402 0.1433 0.3222 34523TIP3 OH265077 2.772 12.134 11.041 0.2164 0.5300 0.1338 34523TIP3 H165078 2.778 12.039 11.047 1.5490 0.6261 0.6740 34523TIP3 H265079 2.689 12.150 10.996 1.3570 -0.9670 -2.7743 34524TIP3 OH265080 10.741 2.292 3.778 0.3731 -0.1309 0.0355 34524TIP3 H165081 10.833 2.317 3.777 0.6731 -1.1668 0.6162 34524TIP3 H265082 10.741 2.198 3.761 -0.5703 -0.1584 0.1249 34525TIP3 OH265083 0.784 0.857 0.058 0.2877 -0.1254 0.1636 34525TIP3 H165084 0.748 0.885 0.142 -0.9105 0.1007 -0.4002 34525TIP3 H265085 0.878 0.856 0.071 0.1545 0.6023 1.2937 34526TIP3 OH265086 10.710 4.110 9.058 -0.3274 0.2586 -0.4779 34526TIP3 H165087 10.698 4.104 8.963 -2.1680 0.4507 -0.2814 34526TIP3 H265088 10.627 4.142 9.091 -0.1363 -0.9741 1.3316 34527TIP3 OH265089 8.556 10.546 1.127 0.5381 -0.4614 0.3347 34527TIP3 H165090 8.643 10.519 1.158 -1.0235 -4.1102 2.0407 34527TIP3 H265091 8.528 10.611 1.192 1.8952 0.7442 -0.2196 34528TIP3 OH265092 7.600 2.275 3.833 0.3623 -0.5829 0.0433 34528TIP3 H165093 7.649 2.298 3.754 -0.2285 1.3450 0.1852 34528TIP3 H265094 7.530 2.340 3.838 -0.0557 -1.1007 1.7739 34529TIP3 OH265095 9.186 5.594 11.017 0.2867 0.0060 -0.0330 34529TIP3 H165096 9.167 5.504 10.989 -2.8099 0.1196 1.3157 34529TIP3 H265097 9.169 5.647 10.939 4.1334 -0.5453 -1.4933 34530TIP3 OH265098 11.242 3.876 8.040 -0.2344 -0.2413 0.3445 34530TIP3 H165099 11.217 3.849 8.129 0.8962 -2.7032 0.0307 34530TIP3 H265100 11.198 3.813 7.983 -0.2308 0.7497 -0.7777 34531TIP3 OH265101 5.128 5.002 8.119 -0.3977 0.7296 0.5258 34531TIP3 H165102 5.069 5.063 8.075 0.8840 2.7270 1.4316 34531TIP3 H265103 5.127 5.029 8.210 1.7291 0.6911 0.6072 34532TIP3 OH265104 4.284 3.492 10.935 -0.4326 -0.7359 0.3237 34532TIP3 H165105 4.379 3.500 10.946 0.0062 -3.5417 -0.7016 34532TIP3 H265106 4.247 3.527 11.016 1.2019 3.2015 -0.3530 34533TIP3 OH265107 10.302 9.067 1.434 -0.1531 0.1197 0.4892 34533TIP3 H165108 10.228 9.118 1.468 -1.2451 0.0928 -1.6245 34533TIP3 H265109 10.371 9.132 1.419 -0.6497 0.5864 0.1842 34534TIP3 OH265110 3.071 11.806 8.846 -0.6837 -0.1458 0.3732 34534TIP3 H165111 3.062 11.724 8.894 2.2537 -0.1836 1.0548 34534TIP3 H265112 3.097 11.870 8.912 4.2366 -0.3653 -0.9811 34535TIP3 OH265113 4.507 9.988 10.742 -0.4507 0.1988 0.0661 34535TIP3 H165114 4.598 9.975 10.769 -0.0108 0.1634 -1.3567 34535TIP3 H265115 4.494 10.083 10.747 -0.5225 0.1584 0.7985 34536TIP3 OH265116 5.189 9.997 2.421 0.7289 0.5356 -0.2526 34536TIP3 H165117 5.263 10.050 2.452 1.0319 -0.3348 0.5667 34536TIP3 H265118 5.230 9.919 2.384 0.2231 0.0530 0.1888 34537TIP3 OH265119 0.815 10.096 7.665 0.9357 -0.4588 -0.0493 34537TIP3 H165120 0.854 10.146 7.736 -0.8006 0.8510 0.0341 34537TIP3 H265121 0.851 10.136 7.585 0.5783 0.0374 0.0403 34538TIP3 OH265122 10.016 9.701 10.680 0.5853 0.7920 0.1969 34538TIP3 H165123 10.010 9.792 10.712 -1.3544 0.6695 0.2595 34538TIP3 H265124 9.939 9.690 10.624 -0.8994 -1.6816 2.4879 34539TIP3 OH265125 5.022 1.628 11.048 -0.3848 0.0671 0.0913 34539TIP3 H165126 5.118 1.629 11.047 -0.3206 -1.3767 1.1466 34539TIP3 H265127 4.997 1.598 10.960 0.2846 -2.5999 0.7074 34540TIP3 OH265128 0.582 11.860 9.997 -0.6594 -0.2441 -0.1533 34540TIP3 H165129 0.602 11.947 9.964 -1.7642 -0.3134 -1.0595 34540TIP3 H265130 0.634 11.801 9.942 0.0142 -0.1780 0.3986 34541TIP3 OH265131 1.087 0.152 0.373 -0.1974 0.1833 -0.6045 34541TIP3 H165132 1.029 0.083 0.339 -1.9574 1.5585 -0.5177 34541TIP3 H265133 1.129 0.187 0.295 -0.9199 0.4218 -0.8963 34542TIP3 OH265134 8.605 7.184 8.287 -0.2153 -0.1730 0.0267 34542TIP3 H165135 8.609 7.205 8.380 1.2926 -0.8533 0.1406 34542TIP3 H265136 8.580 7.266 8.245 1.1463 0.7013 0.8589 34543TIP3 OH265137 10.638 12.088 2.645 -0.6540 0.0936 -0.3087 34543TIP3 H165138 10.657 12.007 2.692 0.7496 0.8302 0.4892 34543TIP3 H265139 10.658 12.068 2.554 -0.5390 -0.5191 -0.1539 34544TIP3 OH265140 11.499 3.368 0.018 0.0562 0.8886 0.2294 34544TIP3 H165141 11.550 3.326 11.016 1.0560 2.1645 0.1626 34544TIP3 H265142 11.479 3.455 11.052 -1.3887 0.7608 0.6568 34545TIP3 OH265143 4.211 10.875 9.855 -0.2153 -0.4762 0.2877 34545TIP3 H165144 4.211 10.961 9.814 1.3809 -0.2186 0.7739 34545TIP3 H265145 4.145 10.825 9.806 0.2428 0.4165 -1.3049 34546TIP3 OH265146 5.693 4.807 1.878 -0.1931 0.1902 -0.6937 34546TIP3 H165147 5.766 4.831 1.822 -0.0670 1.0884 -0.1533 34546TIP3 H265148 5.715 4.841 1.964 -0.5458 -0.8752 -0.1608 34547TIP3 OH265149 10.313 7.497 0.768 -0.6339 -0.3639 0.0349 34547TIP3 H165150 10.257 7.575 0.763 -0.1723 0.0156 0.5839 34547TIP3 H265151 10.402 7.532 0.762 -0.3756 -0.7237 1.4518 34548TIP3 OH265152 0.009 8.820 0.926 0.1135 -0.1554 0.4807 34548TIP3 H165153 0.000 8.804 1.020 -0.8193 1.4899 0.7129 34548TIP3 H265154 12.103 8.877 0.905 1.1227 0.6815 -0.9622 34549TIP3 OH265155 3.821 10.986 2.706 -0.1360 -0.0998 -0.7248 34549TIP3 H165156 3.863 11.010 2.623 -2.4199 -0.8562 -2.1973 34549TIP3 H265157 3.779 10.901 2.688 -0.3701 -0.4760 1.3494 34550TIP3 OH265158 8.364 8.476 1.012 -0.5609 -0.5936 -0.4030 34550TIP3 H165159 8.340 8.384 1.023 0.0091 -0.6461 0.5034 34550TIP3 H265160 8.436 8.475 0.950 -1.1114 -0.6724 -1.0559 34551TIP3 OH265161 1.995 2.907 2.540 -0.3959 -0.1651 0.2903 34551TIP3 H165162 1.932 2.865 2.598 -1.3873 0.2015 -0.4922 34551TIP3 H265163 2.015 2.840 2.474 -0.8880 0.1161 -0.1459 34552TIP3 OH265164 2.041 0.264 0.435 -0.1795 -0.2277 0.2724 34552TIP3 H165165 2.089 0.213 0.501 -1.0488 -3.0059 -1.1189 34552TIP3 H265166 1.987 0.325 0.486 2.6925 1.1654 1.9410 34553TIP3 OH265167 2.945 6.294 10.339 -0.1867 0.5922 0.9267 34553TIP3 H165168 2.991 6.292 10.423 -0.2882 -0.6794 0.9708 34553TIP3 H265169 2.865 6.244 10.354 -0.5733 1.0040 0.2731 34554TIP3 OH265170 1.835 6.568 9.775 -0.4762 -0.3808 -0.2374 34554TIP3 H165171 1.845 6.473 9.783 3.1766 -0.3112 -1.9335 34554TIP3 H265172 1.845 6.600 9.865 -1.2088 -1.5550 0.2857 34555TIP3 OH265173 2.332 6.199 10.775 0.1664 0.1333 -0.6224 34555TIP3 H165174 2.293 6.236 10.854 0.9262 0.1150 -0.2322 34555TIP3 H265175 2.262 6.203 10.710 0.1771 2.1872 -0.5792 34556TIP3 OH265176 1.991 7.360 0.101 -0.0536 -0.0334 -0.9702 34556TIP3 H165177 2.065 7.390 0.154 0.6173 1.8752 -2.8471 34556TIP3 H265178 1.922 7.425 0.117 -0.0569 0.2088 -1.9218 34557TIP3 OH265179 3.081 5.752 1.317 -0.1507 -0.0632 0.5021 34557TIP3 H165180 3.026 5.734 1.394 -1.0150 0.6572 0.0696 34557TIP3 H265181 3.109 5.665 1.288 -0.1652 -0.3755 1.3680 34558TIP3 OH265182 4.888 8.461 9.417 0.7079 -0.1931 0.4634 34558TIP3 H165183 4.819 8.429 9.359 1.6604 -0.5185 -0.5191 34558TIP3 H265184 4.930 8.381 9.451 1.3054 0.0003 0.1866 34559TIP3 OH265185 1.594 1.806 4.286 0.4381 0.1933 -0.2155 34559TIP3 H165186 1.648 1.755 4.346 -1.0288 0.7450 1.7032 34559TIP3 H265187 1.536 1.742 4.244 1.7574 -0.2497 -1.4228 34560TIP3 OH265188 10.861 8.584 10.333 -0.3409 0.2341 -0.2319 34560TIP3 H165189 10.818 8.667 10.355 1.9622 1.6795 -0.8791 34560TIP3 H265190 10.953 8.607 10.320 0.8156 -2.8004 1.5959 34561TIP3 OH265191 5.890 5.351 8.078 0.1417 0.1840 -1.0094 34561TIP3 H165192 5.841 5.322 8.001 -0.5030 0.4663 -0.7111 34561TIP3 H265193 5.883 5.279 8.140 -0.3864 0.4537 -0.7506 34562TIP3 OH265194 9.756 3.556 10.794 0.0926 0.2129 -0.6256 34562TIP3 H165195 9.690 3.525 10.856 -0.5483 0.2003 -1.2966 34562TIP3 H265196 9.834 3.573 10.848 0.1160 -1.4591 -0.0747 34563TIP3 OH265197 5.539 0.046 0.545 -0.3421 -0.5264 -0.0808 34563TIP3 H165198 5.581 0.020 0.627 -2.2778 -1.0062 0.8118 34563TIP3 H265199 5.609 0.041 0.480 0.9860 -1.2031 1.3271 34564TIP3 OH265200 5.327 9.477 1.701 -0.1772 0.4111 -0.1218 34564TIP3 H165201 5.358 9.552 1.650 0.2880 0.0558 -0.3748 34564TIP3 H265202 5.297 9.414 1.635 1.2386 -0.4122 -0.0332 34565TIP3 OH265203 2.409 7.206 9.977 -0.0071 0.1001 -0.4745 34565TIP3 H165204 2.423 7.220 10.071 -2.1434 -0.3416 -0.0133 34565TIP3 H265205 2.390 7.293 9.942 -1.4969 0.0028 0.0092 34566TIP3 OH265206 6.248 1.939 2.707 -0.5442 0.2464 -0.4660 34566TIP3 H165207 6.233 1.893 2.623 0.2687 0.2556 -0.6247 34566TIP3 H265208 6.200 1.887 2.771 0.7610 -1.1759 -0.5578 34567TIP3 OH265209 4.744 0.389 8.298 -0.2702 -0.0410 -0.8611 34567TIP3 H165210 4.692 0.460 8.258 0.4504 0.5782 -0.7232 34567TIP3 H265211 4.683 0.347 8.359 -0.5770 0.7718 -0.5871 34568TIP3 OH265212 3.946 1.493 10.883 0.4754 0.0185 0.7349 34568TIP3 H165213 3.947 1.559 10.814 -0.5287 -0.0592 0.6337 34568TIP3 H265214 3.967 1.542 10.963 0.8352 0.2496 0.5013 34569TIP3 OH265215 7.799 1.948 2.561 -0.2610 0.0272 0.1017 34569TIP3 H165216 7.880 1.989 2.531 0.7112 -0.0818 2.3534 34569TIP3 H265217 7.811 1.855 2.543 -0.8145 0.2248 -1.4526 34570TIP3 OH265218 3.641 1.831 10.579 -0.0515 -0.1561 0.5001 34570TIP3 H165219 3.670 1.771 10.510 -1.6837 0.0987 -0.4820 34570TIP3 H265220 3.550 1.805 10.595 0.4311 -0.5343 2.9682 34571TIP3 OH265221 4.702 10.624 9.445 -0.1557 -0.6047 0.2467 34571TIP3 H165222 4.693 10.543 9.495 0.4045 -1.1710 -0.5532 34571TIP3 H265223 4.670 10.693 9.504 -0.6451 -1.4039 0.9246 34572TIP3 OH265224 1.996 5.313 10.542 -0.2267 -0.5263 0.2944 34572TIP3 H165225 2.019 5.300 10.450 -0.0973 2.1631 -0.1249 34572TIP3 H265226 2.076 5.291 10.590 -0.2557 -1.8187 -0.2044 34573TIP3 OH265227 11.411 3.083 10.853 -0.1266 -0.4590 0.2555 34573TIP3 H165228 11.443 3.143 10.920 1.1901 1.1010 -1.6324 34573TIP3 H265229 11.436 2.996 10.884 1.0172 0.2775 1.4802 34574TIP3 OH265230 9.016 7.886 10.820 -0.4237 -0.2125 0.1981 34574TIP3 H165231 8.967 7.867 10.741 -0.3123 -0.6636 0.2338 34574TIP3 H265232 8.953 7.873 10.891 -1.4805 3.2714 0.0812 34575TIP3 OH265233 11.428 4.903 7.117 -0.2196 -0.1522 -0.4190 34575TIP3 H165234 11.467 4.879 7.033 -0.1808 -1.2420 -0.1015 34575TIP3 H265235 11.361 4.836 7.133 0.9847 -1.0091 1.2585 34576TIP3 OH265236 0.052 2.527 2.736 -0.3144 0.3302 -0.0731 34576TIP3 H165237 0.051 2.502 2.644 0.7035 -0.7599 0.1853 34576TIP3 H265238 0.082 2.448 2.782 -0.9865 0.7909 1.2167 34577TIP3 OH265239 11.679 0.425 3.396 -0.4587 -0.5536 -0.2358 34577TIP3 H165240 11.665 0.361 3.465 -0.0457 -0.4535 -0.0576 34577TIP3 H265241 11.637 0.505 3.427 1.3308 0.0596 0.7735 34578TIP3 OH265242 0.375 7.054 10.513 -0.0085 -0.6073 0.2495 34578TIP3 H165243 0.360 7.023 10.424 -1.5072 0.5751 0.0397 34578TIP3 H265244 0.365 6.976 10.568 -0.1141 -1.1536 -0.5278 34579TIP3 OH265245 6.672 1.065 0.974 -0.1711 -0.2907 0.7309 34579TIP3 H165246 6.681 1.140 0.916 0.4810 -0.5011 0.5479 34579TIP3 H265247 6.586 1.075 1.014 -0.7106 -0.2453 -0.4148 34580TIP3 OH265248 2.652 9.341 1.005 -0.2942 0.2274 -0.1553 34580TIP3 H165249 2.557 9.337 1.018 -0.2871 1.0368 0.1965 34580TIP3 H265250 2.689 9.297 1.081 -0.3902 -1.2398 -0.9028 34581TIP3 OH265251 7.250 8.562 8.886 0.5017 -0.1491 0.1260 34581TIP3 H165252 7.305 8.600 8.818 1.3841 -1.3688 0.1094 34581TIP3 H265253 7.188 8.507 8.839 0.1911 0.1107 0.2306 34582TIP3 OH265254 12.028 3.421 10.633 -0.4268 -0.4039 0.8407 34582TIP3 H165255 12.025 3.373 10.716 -0.1927 -1.7541 0.0968 34582TIP3 H265256 11.985 3.363 10.570 -0.2346 0.4220 -0.0696 34583TIP3 OH265257 4.217 4.814 9.977 -0.1832 0.7583 0.3241 34583TIP3 H165258 4.125 4.799 9.997 -0.2928 0.0662 -0.6884 34583TIP3 H265259 4.260 4.731 9.997 -0.0768 0.4916 -0.9515 34584TIP3 OH265260 10.180 11.046 9.252 -0.0127 0.0302 -0.4283 34584TIP3 H165261 10.249 10.989 9.284 0.2035 0.7260 0.3847 34584TIP3 H265262 10.197 11.055 9.158 -0.0410 -1.2035 -0.5588 34585TIP3 OH265263 4.355 5.125 0.901 -0.4437 -0.6673 -0.6644 34585TIP3 H165264 4.358 5.209 0.855 1.3548 -1.2494 -1.6679 34585TIP3 H265265 4.325 5.148 0.989 0.7371 1.1462 -0.6903 34586TIP3 OH265266 2.129 1.897 10.824 0.5166 0.2072 -0.2035 34586TIP3 H165267 2.143 1.894 10.919 1.1529 0.3150 -0.2872 34586TIP3 H265268 2.111 1.806 10.799 0.1290 0.2128 0.0501 34587TIP3 OH265269 3.915 10.004 8.466 0.3453 0.4412 0.1918 34587TIP3 H165270 3.998 9.961 8.488 0.1274 0.1665 0.4794 34587TIP3 H265271 3.848 9.945 8.499 -0.0063 -0.1806 -1.5359 34588TIP3 OH265272 11.874 1.011 2.493 0.5446 -0.2956 -0.1956 34588TIP3 H165273 11.842 0.935 2.542 0.1554 -0.5040 -0.7677 34588TIP3 H265274 11.830 1.005 2.408 -1.8906 2.1790 0.7048 34589TIP3 OH265275 9.371 10.641 9.405 -0.1241 -0.7140 0.1422 34589TIP3 H165276 9.416 10.705 9.349 0.5331 0.2542 1.6935 34589TIP3 H265277 9.319 10.589 9.345 -0.4872 1.1310 -1.2455 34590TIP3 OH265278 2.379 5.093 10.773 -0.1960 -0.1559 -0.1124 34590TIP3 H165279 2.284 5.087 10.772 -0.0992 -2.4185 0.4095 34590TIP3 H265280 2.407 5.043 10.696 0.5884 0.7767 -0.4593 34591TIP3 OH265281 6.822 5.361 0.087 -0.0459 1.0046 -0.5602 34591TIP3 H165282 6.774 5.424 0.141 -0.6699 1.8636 -2.0614 34591TIP3 H265283 6.829 5.403 0.001 2.0528 0.2419 -0.8264 34592TIP3 OH265284 0.951 10.891 8.080 -0.4428 -0.3501 0.6468 34592TIP3 H165285 0.947 10.930 7.993 1.1971 -2.2340 -0.3414 34592TIP3 H265286 0.869 10.918 8.122 -0.5223 1.9584 -0.8507 34593TIP3 OH265287 6.327 11.954 2.628 0.2176 0.1284 -0.5363 34593TIP3 H165288 6.285 11.874 2.598 -0.1721 0.1887 -0.1600 34593TIP3 H265289 6.374 11.928 2.707 -1.6257 0.6890 0.8087 34594TIP3 OH265290 8.830 9.332 0.734 -0.5091 -0.4227 0.0061 34594TIP3 H165291 8.811 9.418 0.771 -0.1917 -0.1884 -0.3707 34594TIP3 H265292 8.857 9.349 0.644 -0.3179 -0.9010 -0.0340 34595TIP3 OH265293 5.043 7.255 10.015 0.3591 -0.3810 -0.5540 34595TIP3 H165294 4.989 7.179 9.994 0.0194 -0.2358 -0.2137 34595TIP3 H265295 4.995 7.301 10.084 1.2977 -0.6950 0.3496 34596TIP3 OH265296 11.168 5.404 1.822 1.0948 0.0520 -0.3179 34596TIP3 H165297 11.192 5.383 1.732 0.9430 -0.9529 -0.1319 34596TIP3 H265298 11.093 5.463 1.814 1.8150 0.9280 -0.8523 34597TIP3 OH265299 1.814 3.716 1.840 -0.9574 -0.1208 0.1678 34597TIP3 H165300 1.860 3.756 1.914 1.4055 -1.6273 -0.4102 34597TIP3 H265301 1.744 3.779 1.819 -0.0623 1.5864 1.9898 34598TIP3 OH265302 11.593 4.131 2.776 0.2483 -0.4444 0.1577 34598TIP3 H165303 11.536 4.205 2.798 0.7695 0.2139 -0.6764 34598TIP3 H265304 11.660 4.131 2.844 0.3288 -0.0657 0.0782 34599TIP3 OH265305 10.707 3.268 2.335 0.3488 0.0190 0.4161 34599TIP3 H165306 10.666 3.351 2.308 1.4584 -0.3541 -3.0144 34599TIP3 H265307 10.801 3.288 2.336 0.4902 -0.5301 2.5201 34600TIP3 OH265308 11.806 10.359 10.209 -0.0444 -0.1658 0.0855 34600TIP3 H165309 11.849 10.416 10.145 -0.4090 0.4839 0.4150 34600TIP3 H265310 11.876 10.335 10.270 -0.0725 0.6683 0.4623 34601TIP3 OH265311 1.976 7.711 1.795 0.9094 -0.4990 0.6479 34601TIP3 H165312 2.048 7.691 1.735 0.8620 0.7867 0.1122 34601TIP3 H265313 1.923 7.776 1.748 0.9107 0.6191 2.0967 34602TIP3 OH265314 9.144 9.005 1.313 -0.0689 -0.6647 -0.0907 34602TIP3 H165315 9.088 8.933 1.286 -2.3025 0.9765 -0.0792 34602TIP3 H265316 9.164 9.052 1.232 2.6031 -2.0040 -0.3264 34603TIP3 OH265317 9.026 10.941 7.940 0.6575 -0.6702 0.1002 34603TIP3 H165318 9.017 11.036 7.929 0.7882 -0.6660 0.0244 34603TIP3 H265319 8.968 10.920 8.013 -1.1782 -0.8746 -1.3535 34604TIP3 OH265320 5.998 10.257 7.607 -0.4338 -0.0633 0.3641 34604TIP3 H165321 5.903 10.253 7.617 -0.4912 -1.0472 -0.3312 34604TIP3 H265322 6.020 10.179 7.556 0.6853 0.4547 0.0052 34605TIP3 OH265323 9.161 5.949 1.597 -0.1852 -0.4654 0.4379 34605TIP3 H165324 9.227 5.932 1.529 0.3061 0.8434 0.5700 34605TIP3 H265325 9.184 6.034 1.632 -1.6787 -0.1935 0.8289 34606TIP3 OH265326 9.994 8.938 9.890 0.0157 0.1586 -0.1737 34606TIP3 H165327 10.022 9.026 9.864 -0.4049 0.3570 0.0334 34606TIP3 H265328 10.034 8.880 9.824 -0.7042 0.6117 -1.0299 34607TIP3 OH265329 7.989 3.739 9.730 -0.0343 -0.0585 -0.1052 34607TIP3 H165330 8.012 3.668 9.671 0.9716 -0.1743 0.4037 34607TIP3 H265331 7.970 3.696 9.813 -0.4956 0.1822 -0.0783 34608TIP3 OH265332 9.107 7.950 9.239 0.3076 0.8520 0.2891 34608TIP3 H165333 9.126 8.034 9.281 2.2950 0.5123 0.1390 34608TIP3 H265334 9.193 7.911 9.222 -0.5524 -0.8876 -0.3216 34609TIP3 OH265335 5.560 6.112 0.802 -0.2434 0.0942 0.0411 34609TIP3 H165336 5.614 6.047 0.757 -1.0659 -1.3282 1.0322 34609TIP3 H265337 5.543 6.073 0.888 -0.6526 1.6958 0.7174 34610TIP3 OH265338 10.654 1.633 2.652 0.0408 0.0832 -0.1375 34610TIP3 H165339 10.741 1.647 2.689 0.5795 -2.8847 0.0104 34610TIP3 H265340 10.668 1.636 2.557 0.1937 0.2014 -0.1115 34611TIP3 OH265341 3.567 8.186 0.149 -0.0842 -0.0310 -0.3114 34611TIP3 H165342 3.493 8.150 0.198 -0.3401 0.8106 -0.0750 34611TIP3 H265343 3.576 8.275 0.181 0.3166 0.2404 -1.1570 34612TIP3 OH265344 11.711 11.609 1.118 0.1278 -0.2705 -0.3774 34612TIP3 H165345 11.781 11.575 1.061 0.5721 -1.9121 1.0381 34612TIP3 H265346 11.757 11.657 1.186 -0.2799 0.3005 -0.4992 34613TIP3 OH265347 8.239 8.683 1.103 0.0872 -0.0318 -1.0421 34613TIP3 H165348 8.282 8.675 1.188 -1.5501 -0.7274 -0.2297 34613TIP3 H265349 8.278 8.614 1.049 0.6160 -0.0601 -0.6309 34614TIP3 OH265350 6.266 5.728 1.257 -0.0798 0.8674 -0.4377 34614TIP3 H165351 6.290 5.722 1.349 2.5259 1.3082 -1.0138 34614TIP3 H265352 6.236 5.640 1.234 0.0878 0.5236 0.6250 34615TIP3 OH265353 5.200 0.591 8.365 0.6877 -0.1358 0.2389 34615TIP3 H165354 5.157 0.506 8.372 3.8473 -1.9652 -0.2761 34615TIP3 H265355 5.185 0.620 8.275 0.6234 -0.7929 0.0363 34616TIP3 OH265356 9.081 9.537 0.374 0.3683 -0.1254 0.1242 34616TIP3 H165357 9.145 9.606 0.390 0.4622 -0.2633 0.3577 34616TIP3 H265358 9.086 9.520 0.280 2.4970 -1.8824 0.4817 34617TIP3 OH265359 9.350 7.431 0.480 0.6759 -0.0942 -0.1175 34617TIP3 H165360 9.401 7.414 0.559 -1.2616 1.3114 1.5473 34617TIP3 H265361 9.404 7.399 0.409 2.2977 -1.8858 1.8023 34618TIP3 OH265362 6.737 0.164 8.978 0.4777 0.0495 0.6454 34618TIP3 H165363 6.822 0.149 8.935 -0.8942 1.4111 -2.9270 34618TIP3 H265364 6.746 0.250 9.019 0.9434 0.0440 0.5615 34619TIP3 OH265365 6.084 2.649 10.143 0.0636 -0.7875 -0.2943 34619TIP3 H165366 6.026 2.582 10.106 0.0987 -0.3748 -1.1185 34619TIP3 H265367 6.027 2.724 10.158 0.6636 0.2750 -2.8360 34620TIP3 OH265368 1.244 6.142 10.019 0.1380 0.2501 -0.2359 34620TIP3 H165369 1.282 6.143 10.107 2.3816 -3.1823 -0.9718 34620TIP3 H265370 1.172 6.079 10.024 1.1992 -1.0920 -1.0744 34621TIP3 OH265371 4.917 5.311 8.190 0.3463 0.0912 0.0616 34621TIP3 H165372 4.945 5.397 8.222 1.3615 -0.5260 0.8501 34621TIP3 H265373 4.879 5.268 8.266 0.7599 -0.5492 -0.0930 34622TIP3 OH265374 4.526 11.808 1.290 1.1030 0.2246 -0.3437 34622TIP3 H165375 4.485 11.828 1.205 1.7852 -0.3276 -0.8169 34622TIP3 H265376 4.605 11.759 1.267 1.1691 -0.1415 0.6329 34623TIP3 OH265377 10.536 0.743 2.620 -0.1323 -0.1450 -0.4603 34623TIP3 H165378 10.600 0.801 2.662 -2.4154 2.6409 -0.5061 34623TIP3 H265379 10.581 0.709 2.543 1.5606 1.0140 -0.0378 34624TIP3 OH265380 4.957 9.145 0.908 -0.3290 -0.4079 -0.0861 34624TIP3 H165381 4.953 9.058 0.948 0.0697 -0.8697 -1.0448 34624TIP3 H265382 4.914 9.202 0.972 3.0525 -0.5077 2.5762 34625TIP3 OH265383 8.726 8.863 7.711 -0.2717 -0.0190 0.3196 34625TIP3 H165384 8.685 8.941 7.673 -0.4793 0.7545 2.0367 34625TIP3 H265385 8.820 8.881 7.708 -0.3368 0.5435 1.1315 34626TIP3 OH265386 11.596 9.157 8.368 0.0100 -0.3629 0.7009 34626TIP3 H165387 11.587 9.186 8.278 1.7021 1.2410 0.9854 34626TIP3 H265388 11.594 9.237 8.420 2.0677 -0.9286 1.7840 34627TIP3 OH265389 11.446 8.633 10.695 -0.2559 -0.5320 0.3581 34627TIP3 H165390 11.470 8.725 10.682 -0.7731 -0.4645 -0.1934 34627TIP3 H265391 11.428 8.626 10.789 -0.0011 -0.1209 0.4393 34628TIP3 OH265392 1.125 10.124 2.529 0.4819 -0.4342 0.1241 34628TIP3 H165393 1.163 10.051 2.578 -0.7833 -0.5833 0.9350 34628TIP3 H265394 1.115 10.193 2.594 1.7842 0.5373 -0.6670 34629TIP3 OH265395 0.436 5.054 7.564 0.1800 -0.3895 0.6241 34629TIP3 H165396 0.477 4.968 7.552 -0.5756 -0.8598 1.2577 34629TIP3 H265397 0.355 5.034 7.611 0.1159 0.7050 0.9847 34630TIP3 OH265398 11.882 7.698 10.430 -0.4283 -0.0417 0.1645 34630TIP3 H165399 11.804 7.690 10.375 -0.4710 -0.0432 0.2266 34630TIP3 H265400 11.891 7.792 10.446 -0.3784 -0.0356 0.1021 34631TIP3 OH265401 7.159 9.905 1.588 0.1807 0.2538 0.0260 34631TIP3 H165402 7.122 9.819 1.567 -0.5442 0.6837 -0.4947 34631TIP3 H265403 7.160 9.909 1.683 -0.8812 0.1294 0.0503 34632TIP3 OH265404 9.561 8.433 1.987 -0.4264 -0.0393 0.0725 34632TIP3 H165405 9.630 8.467 1.930 0.3282 2.8373 2.4472 34632TIP3 H265406 9.607 8.381 2.052 -0.5700 0.9937 1.0310 34633TIP3 OH265407 3.718 1.642 0.628 -0.1156 0.4891 0.2834 34633TIP3 H165408 3.738 1.577 0.561 -0.9750 1.1729 -0.6627 34633TIP3 H265409 3.791 1.704 0.623 0.8094 -0.4521 1.3213 34634TIP3 OH265410 2.357 6.207 10.486 0.0009 0.4563 -0.0149 34634TIP3 H165411 2.333 6.130 10.435 -0.4731 1.0551 -0.7271 34634TIP3 H265412 2.394 6.173 10.567 -0.2070 -0.5121 -0.3235 34635TIP3 OH265413 6.054 5.644 10.818 0.1526 0.8501 -0.5067 34635TIP3 H165414 6.140 5.673 10.787 0.6726 -0.3806 -0.2831 34635TIP3 H265415 6.072 5.564 10.867 -0.7172 2.2116 2.3020 34636TIP3 OH265416 8.784 11.789 1.942 0.2850 -0.1823 0.0806 34636TIP3 H165417 8.850 11.814 1.877 1.4769 1.8656 1.9404 34636TIP3 H265418 8.827 11.723 1.996 -0.9200 -2.3535 -1.4343 34637TIP3 OH265419 6.018 2.090 1.488 0.2447 -0.2290 0.5527 34637TIP3 H165420 5.994 2.146 1.415 -1.7846 -1.0666 0.5081 34637TIP3 H265421 6.084 2.030 1.452 -0.0660 -0.0561 -0.3237 34638TIP3 OH265422 6.245 10.445 0.570 0.3284 -0.4022 -0.1373 34638TIP3 H165423 6.297 10.517 0.606 -0.0710 -1.1058 2.0065 34638TIP3 H265424 6.309 10.388 0.529 0.7189 0.8421 -1.3335 34639TIP3 OH265425 7.216 8.672 2.125 -0.0393 -0.1376 0.1132 34639TIP3 H165426 7.198 8.580 2.146 -0.6672 0.1596 0.9521 34639TIP3 H265427 7.133 8.717 2.143 0.8533 0.9288 1.8348 34640TIP3 OH265428 0.158 2.760 0.249 0.0911 -0.0284 -0.0040 34640TIP3 H165429 0.237 2.814 0.252 -0.2312 0.4263 0.9650 34640TIP3 H265430 0.138 2.751 0.156 0.5763 0.8986 -0.2099 34641TIP3 OH265431 4.593 3.412 1.977 -0.7603 -0.4203 0.5998 34641TIP3 H165432 4.547 3.329 1.986 -0.5260 -0.6607 -0.2987 34641TIP3 H265433 4.596 3.428 1.883 -0.3166 0.3319 0.7297 34642TIP3 OH265434 9.775 10.839 11.003 -0.4399 -0.6403 0.6782 34642TIP3 H165435 9.687 10.818 10.972 -1.0030 0.2481 1.6155 34642TIP3 H265436 9.761 10.894 0.012 0.9364 -0.7726 1.0549 34643TIP3 OH265437 9.753 4.118 2.659 -0.0586 0.1965 -0.2873 34643TIP3 H165438 9.785 4.108 2.749 -1.3818 0.4007 0.2258 34643TIP3 H265439 9.805 4.190 2.624 0.7571 -0.1537 0.1713 34644TIP3 OH265440 2.258 0.982 4.238 -0.2330 -0.4862 -0.2734 34644TIP3 H165441 2.323 0.929 4.284 -1.4566 -1.8484 -0.0491 34644TIP3 H265442 2.265 0.956 4.147 -1.2119 -1.4941 -0.0833 34645TIP3 OH265443 5.978 10.680 8.189 -0.0668 0.0721 -0.4937 34645TIP3 H165444 5.926 10.746 8.143 -0.9218 -1.2777 -1.4975 34645TIP3 H265445 6.048 10.657 8.127 0.8190 0.7131 0.2348 34646TIP3 OH265446 7.991 3.696 0.132 0.0824 -0.2289 0.6785 34646TIP3 H165447 8.057 3.732 0.072 -2.3685 1.9960 -0.9104 34646TIP3 H265448 7.939 3.638 0.077 -1.0051 0.2914 1.1445 34647TIP3 OH265449 3.507 6.408 2.593 0.2591 -0.1679 0.4990 34647TIP3 H165450 3.501 6.313 2.580 0.2220 -0.2936 1.3733 34647TIP3 H265451 3.558 6.439 2.518 -0.8573 -0.6911 -0.5169 34648TIP3 OH265452 6.117 7.419 9.188 0.2487 0.1303 -1.0068 34648TIP3 H165453 6.163 7.493 9.226 0.4552 -0.6053 0.2172 34648TIP3 H265454 6.186 7.362 9.153 0.2071 -0.3386 -0.3424 34649TIP3 OH265455 9.557 6.827 9.562 0.3335 -0.0324 0.0407 34649TIP3 H165456 9.489 6.895 9.562 -1.8974 -2.1346 0.1290 34649TIP3 H265457 9.557 6.793 9.652 -1.5113 -2.8019 -0.9085 34650TIP3 OH265458 9.849 0.708 2.541 -0.0826 -0.3868 0.1646 34650TIP3 H165459 9.908 0.669 2.476 -1.4352 -2.2408 -0.0249 34650TIP3 H265460 9.763 0.670 2.522 -1.0898 1.1972 1.2901 34651TIP3 OH265461 8.788 8.513 9.867 -0.9272 0.3552 0.0950 34651TIP3 H165462 8.852 8.466 9.920 -0.1598 -0.8334 -1.7513 34651TIP3 H265463 8.834 8.594 9.841 -1.3627 1.0157 1.3046 34652TIP3 OH265464 0.996 11.898 7.884 -0.3147 0.2489 0.2894 34652TIP3 H165465 0.905 11.875 7.902 -0.9667 1.7898 -0.7733 34652TIP3 H265466 1.018 11.847 7.806 -0.9255 1.2044 -0.5540 34653TIP3 OH265467 9.008 10.763 7.751 -0.0998 0.2581 -0.4704 34653TIP3 H165468 9.023 10.677 7.789 -0.2931 0.3084 -0.2843 34653TIP3 H265469 9.027 10.825 7.822 -2.8959 0.2877 0.3522 34654TIP3 OH265470 7.946 6.296 9.990 0.6440 -1.0053 -0.7266 34654TIP3 H165471 7.945 6.365 9.925 -1.4052 -0.4975 -0.2498 34654TIP3 H265472 7.897 6.224 9.950 1.3508 -1.5705 -0.6004 34655TIP3 OH265473 6.754 11.789 4.238 -0.3513 0.4397 0.0297 34655TIP3 H165474 6.803 11.733 4.298 -0.2114 0.8884 0.3423 34655TIP3 H265475 6.818 11.818 4.173 -0.0300 1.5637 0.8212 34656TIP3 OH265476 1.160 6.635 8.439 0.2627 0.0227 -0.3558 34656TIP3 H165477 1.182 6.583 8.363 2.3130 2.1934 -1.4025 34656TIP3 H265478 1.079 6.598 8.472 -0.1327 -1.6581 -2.9594 34657TIP3 OH265479 10.943 11.978 0.588 0.3683 0.9904 0.0378 34657TIP3 H165480 10.999 12.054 0.603 0.7814 1.1711 -2.0751 34657TIP3 H265481 11.003 11.910 0.554 -0.2437 0.2475 0.4178 34658TIP3 OH265482 0.637 9.394 2.948 -0.0743 -0.6330 -0.5310 34658TIP3 H165483 0.562 9.362 2.998 0.8245 -0.5540 0.9421 34658TIP3 H265484 0.631 9.489 2.955 0.4106 -0.6366 -0.0071 34659TIP3 OH265485 5.569 7.227 0.405 0.8517 -0.2040 -0.1080 34659TIP3 H165486 5.609 7.254 0.322 0.5584 -0.6719 -0.4034 34659TIP3 H265487 5.516 7.302 0.431 0.8819 -0.0845 -0.3863 34660TIP3 OH265488 6.124 2.393 0.962 0.6977 0.2804 0.4245 34660TIP3 H165489 6.056 2.357 0.905 2.3058 -0.1834 -1.3015 34660TIP3 H265490 6.115 2.345 1.044 0.2750 -1.2716 -0.4948 34661TIP3 OH265491 1.732 7.423 2.947 0.6045 0.1320 -0.1425 34661TIP3 H165492 1.772 7.418 3.034 1.3466 1.5425 -0.3715 34661TIP3 H265493 1.696 7.511 2.943 -2.2235 -0.9314 -0.1245 34662TIP3 OH265494 9.615 9.286 10.240 0.4030 0.1588 0.1481 34662TIP3 H165495 9.710 9.291 10.254 0.5263 1.0805 -0.9007 34662TIP3 H265496 9.586 9.377 10.238 -0.4359 -0.1012 -0.0194 34663TIP3 OH265497 0.706 1.067 8.383 0.2702 0.6315 0.4851 34663TIP3 H165498 0.644 1.046 8.453 -0.0471 2.7334 0.9021 34663TIP3 H265499 0.669 1.145 8.341 0.7516 -0.2383 -1.6749 34664TIP3 OH265500 0.187 8.288 8.245 0.6766 0.1307 0.2777 34664TIP3 H165501 0.184 8.245 8.159 -0.2799 2.8974 -1.1788 34664TIP3 H265502 0.216 8.377 8.226 1.0368 0.6451 2.9518 34665TIP3 OH265503 11.548 4.265 2.064 0.2253 0.6059 -0.2391 34665TIP3 H165504 11.490 4.190 2.057 1.9923 -0.7836 -0.8043 34665TIP3 H265505 11.576 4.266 2.156 1.4617 -0.4679 -0.5783 34666TIP3 OH265506 7.391 2.884 8.263 0.1271 0.1560 -0.2240 34666TIP3 H165507 7.334 2.871 8.188 1.1669 -0.1499 -0.9833 34666TIP3 H265508 7.346 2.841 8.336 -1.3225 1.2304 -0.4371 34667TIP3 OH265509 11.956 3.568 9.906 0.1302 0.3390 -0.1200 34667TIP3 H165510 11.923 3.617 9.982 -0.6890 1.5261 -1.1965 34667TIP3 H265511 12.043 3.538 9.933 -1.0193 -1.3368 2.1575 34668TIP3 OH265512 11.894 3.437 9.177 -0.0590 -0.4260 -0.7179 34668TIP3 H165513 11.942 3.361 9.144 0.8385 -0.0820 -0.2267 34668TIP3 H265514 11.826 3.452 9.112 0.1232 -1.2874 -1.1246 34669TIP3 OH265515 7.117 3.945 0.168 0.2722 0.4876 -0.2687 34669TIP3 H165516 7.148 3.875 0.111 -1.6793 -1.5579 1.0385 34669TIP3 H265517 7.053 3.992 0.115 -0.2592 -0.3111 -0.3526 34670TIP3 OH265518 6.701 11.414 8.095 -0.4226 -0.4901 -0.2234 34670TIP3 H165519 6.726 11.457 8.014 0.5385 -0.6296 -0.0138 34670TIP3 H265520 6.667 11.485 8.151 0.6676 -0.0808 -0.0660 34671TIP3 OH265521 0.485 6.188 9.082 0.0350 -0.1158 -0.2043 34671TIP3 H165522 0.461 6.226 9.166 -0.5025 1.6357 -1.1037 34671TIP3 H265523 0.411 6.131 9.059 0.8224 -1.7635 1.1247 34672TIP3 OH265524 4.758 1.201 9.949 0.0422 -0.1335 -0.2465 34672TIP3 H165525 4.705 1.247 9.883 -1.4565 -0.3650 0.7351 34672TIP3 H265526 4.724 1.112 9.948 -0.2318 -0.0595 1.0389 34673TIP3 OH265527 3.605 2.440 1.286 0.4950 -0.9202 0.3848 34673TIP3 H165528 3.647 2.370 1.238 -0.8933 -1.1634 -0.5210 34673TIP3 H265529 3.674 2.477 1.341 2.0835 -0.7916 -1.6020 34674TIP3 OH265530 9.475 2.777 10.324 0.0709 0.1791 0.5129 34674TIP3 H165531 9.409 2.734 10.271 -0.3335 -0.7861 1.7386 34674TIP3 H265532 9.555 2.726 10.309 0.9661 2.0744 -1.9382 34675TIP3 OH265533 7.266 3.801 3.393 0.4925 -0.1955 0.2397 34675TIP3 H165534 7.212 3.858 3.338 0.5188 -1.5564 -1.2775 34675TIP3 H265535 7.312 3.861 3.451 0.7230 1.3791 -1.4724 34676TIP3 OH265536 4.247 5.503 5.720 0.1584 -0.0135 0.2495 34676TIP3 H165537 4.228 5.559 5.796 -1.7928 -0.6705 0.2904 34676TIP3 H265538 4.240 5.414 5.754 -2.6490 -0.3757 -1.0401 34677TIP3 OH265539 3.845 9.528 0.105 -0.6834 0.0580 -0.1844 34677TIP3 H165540 3.810 9.462 0.165 -1.0873 0.0825 -0.3853 34677TIP3 H265541 3.939 9.529 0.121 -0.6917 -0.4725 -0.0866 34678TIP3 OH265542 6.220 6.125 2.604 0.1722 -0.4700 0.1319 34678TIP3 H165543 6.253 6.129 2.693 -1.3811 -0.3764 0.7382 34678TIP3 H265544 6.276 6.060 2.560 0.4173 -1.1435 1.4037 34679TIP3 OH265545 6.337 11.454 0.841 0.6570 -0.2476 -0.0371 34679TIP3 H165546 6.394 11.390 0.884 2.3149 0.3486 -1.2165 34679TIP3 H265547 6.297 11.406 0.768 -0.1938 -0.6013 0.6445 34680TIP3 OH265548 4.343 10.847 8.966 0.5148 -0.1666 -0.3396 34680TIP3 H165549 4.431 10.868 8.998 0.5249 -0.7100 0.0032 34680TIP3 H265550 4.318 10.768 9.014 0.1270 -0.4230 -0.9499 34681TIP3 OH265551 1.865 7.486 1.939 -0.2458 0.3971 0.0453 34681TIP3 H165552 1.876 7.517 2.029 1.1566 1.0203 -0.3076 34681TIP3 H265553 1.902 7.556 1.885 1.9065 -1.3001 -0.8416 34682TIP3 OH265554 11.149 2.606 8.084 0.4188 0.0858 0.0725 34682TIP3 H165555 11.201 2.571 8.011 -0.4161 -0.6948 -0.1624 34682TIP3 H265556 11.179 2.555 8.160 -0.4132 -0.8033 -0.1735 34683TIP3 OH265557 2.238 6.500 10.437 0.1700 0.4278 0.1370 34683TIP3 H165558 2.276 6.416 10.461 -1.6482 -0.5031 -0.0057 34683TIP3 H265559 2.175 6.479 10.368 0.1753 2.0191 -0.4078 34684TIP3 OH265560 1.556 10.285 10.925 0.0983 -0.4375 0.2398 34684TIP3 H165561 1.604 10.214 10.883 -0.4209 -0.1837 -0.8085 34684TIP3 H265562 1.604 10.364 10.901 -1.7096 0.0298 -2.2954 34685TIP3 OH265563 6.458 3.854 7.808 -0.9345 -0.2995 0.2478 34685TIP3 H165564 6.374 3.897 7.789 -0.6887 -0.7427 -2.1084 34685TIP3 H265565 6.454 3.771 7.761 0.6833 -0.5109 0.4241 34686TIP3 OH265566 7.600 5.792 2.170 -0.5928 0.3329 -0.1298 34686TIP3 H165567 7.556 5.730 2.227 0.4933 -0.1455 0.2219 34686TIP3 H265568 7.574 5.878 2.204 -1.5719 0.0784 -0.2071 34687TIP3 OH265569 4.206 10.888 2.151 -0.0419 0.4105 -0.0568 34687TIP3 H165570 4.142 10.948 2.189 -0.9554 -0.8247 0.4193 34687TIP3 H265571 4.172 10.801 2.171 1.5839 -0.2773 -0.1620 34688TIP3 OH265572 12.013 2.012 0.063 0.0483 0.2453 -0.2974 34688TIP3 H165573 12.065 1.933 0.055 0.4894 0.4211 0.7470 34688TIP3 H265574 11.933 1.984 0.107 0.5328 0.5098 0.7696 34689TIP3 OH265575 12.150 0.053 0.086 0.3512 0.7440 -0.1974 34689TIP3 H165576 0.064 0.010 0.111 0.9686 1.9647 -0.0196 34689TIP3 H265577 12.123 0.008 0.006 -1.2300 -2.6868 2.0621 34690TIP3 OH265578 3.256 4.162 1.802 0.1411 -0.5132 0.2021 34690TIP3 H165579 3.185 4.105 1.773 -1.5414 1.1133 0.9191 34690TIP3 H265580 3.246 4.166 1.897 2.1921 -1.4806 0.4951 34691TIP3 OH265581 5.253 7.907 10.123 -0.7175 -0.1514 0.3993 34691TIP3 H165582 5.336 7.955 10.127 -0.7931 0.3335 -2.1911 34691TIP3 H265583 5.222 7.906 10.214 2.0950 -0.3745 1.4644 34692TIP3 OH265584 11.595 5.262 0.750 -0.2063 -0.1429 -0.7133 34692TIP3 H165585 11.502 5.284 0.736 -0.5997 -1.3808 -0.1714 34692TIP3 H265586 11.613 5.194 0.684 0.3818 0.2537 -0.9635 34693TIP3 OH265587 10.445 0.462 1.226 0.7938 -0.1000 0.8986 34693TIP3 H165588 10.387 0.386 1.215 0.1156 0.7408 -2.9967 34693TIP3 H265589 10.392 0.526 1.273 -0.6134 -0.2699 -0.3622 34694TIP3 OH265590 8.818 11.704 0.038 0.2930 -0.7187 0.0244 34694TIP3 H165591 8.892 11.686 0.097 0.8246 0.6176 -0.1976 34694TIP3 H265592 8.741 11.700 0.095 0.6908 -0.5090 0.5893 34695TIP3 OH265593 11.238 2.627 7.413 -0.1591 -0.2879 0.7204 34695TIP3 H165594 11.213 2.631 7.321 0.3346 -1.2335 0.5252 34695TIP3 H265595 11.309 2.691 7.422 1.2019 -1.6243 -0.0635 34696TIP3 OH265596 8.557 2.785 0.889 -0.0360 0.5158 -0.1539 34696TIP3 H165597 8.613 2.828 0.824 -1.3110 0.5473 -1.2824 34696TIP3 H265598 8.468 2.797 0.856 -0.7330 0.5077 1.6095 34697TIP3 OH265599 3.651 1.656 10.363 -0.3135 0.1828 -0.5070 34697TIP3 H165600 3.597 1.579 10.349 1.7690 -2.0033 2.3628 34697TIP3 H265601 3.725 1.645 10.304 -0.7085 0.7889 -1.1314 34698TIP3 OH265602 11.319 8.289 0.121 0.7572 -0.5365 -0.0778 34698TIP3 H165603 11.281 8.215 0.074 2.3207 -0.5851 -1.3482 34698TIP3 H265604 11.349 8.251 0.204 1.6491 -1.3872 -0.7661 34699TIP3 OH265605 7.940 10.021 2.640 -0.0373 0.0834 0.3564 34699TIP3 H165606 7.979 10.044 2.556 -0.2259 2.7272 0.9073 34699TIP3 H265607 8.011 10.035 2.704 -0.6886 0.9251 0.9209 34700TIP3 OH265608 1.903 6.169 10.098 -0.2361 -0.0935 0.8404 34700TIP3 H165609 1.891 6.112 10.174 -0.4616 -0.6812 0.3702 34700TIP3 H265610 1.995 6.157 10.073 -0.5482 -1.1043 0.0856 34701TIP3 OH265611 5.740 9.526 1.031 -0.4813 -0.1027 -0.3282 34701TIP3 H165612 5.704 9.572 1.107 -1.0742 1.9300 -1.7420 34701TIP3 H265613 5.667 9.523 0.968 -0.2107 -2.3243 -0.6126 34702TIP3 OH265614 10.348 8.726 2.368 -0.0907 -0.3009 -0.2317 34702TIP3 H165615 10.371 8.799 2.311 0.4535 -0.9267 -0.8269 34702TIP3 H265616 10.304 8.767 2.443 0.1584 0.6240 -0.5815 34703TIP3 OH265617 6.095 3.319 9.203 0.4839 -0.6724 -0.4595 34703TIP3 H165618 6.097 3.363 9.288 -0.1185 -2.8426 0.7446 34703TIP3 H265619 6.006 3.334 9.170 1.1387 1.4341 -1.5054 34704TIP3 OH265620 0.003 3.057 7.840 0.0623 0.2078 0.0145 34704TIP3 H165621 12.152 3.042 7.933 0.9640 0.6769 0.2870 34704TIP3 H265622 0.005 2.969 7.802 1.4894 -0.1441 0.8182 34705TIP3 OH265623 2.527 10.629 9.805 -0.0127 0.2056 -0.0809 34705TIP3 H165624 2.515 10.653 9.897 1.4320 1.0216 -0.0681 34705TIP3 H265625 2.571 10.544 9.808 -1.6318 -0.6614 -0.0690 34706TIP3 OH265626 4.473 9.259 0.974 -0.1657 0.3723 -0.0518 34706TIP3 H165627 4.475 9.170 1.010 -0.4809 0.0423 -0.8277 34706TIP3 H265628 4.534 9.256 0.900 -0.2549 0.7750 -0.1424 34707TIP3 OH265629 4.923 10.173 8.969 0.0387 0.2233 -0.1121 34707TIP3 H165630 4.989 10.225 9.015 -0.6463 2.1310 -1.1541 34707TIP3 H265631 4.855 10.157 9.035 0.1541 0.8691 0.1744 34708TIP3 OH265632 4.311 6.760 0.207 -0.0247 -0.0732 -0.6061 34708TIP3 H165633 4.378 6.713 0.256 -1.5576 -1.1289 0.5625 34708TIP3 H265634 4.310 6.718 0.121 -1.4532 -2.4077 0.4446 34709TIP3 OH265635 6.454 7.450 3.011 0.2449 0.2355 0.6716 34709TIP3 H165636 6.483 7.531 2.968 0.5066 -0.4864 -0.5568 34709TIP3 H265637 6.358 7.455 3.009 0.2478 0.0935 -0.2591 34710TIP3 OH265638 11.043 5.421 8.592 0.0065 0.5134 -0.5087 34710TIP3 H165639 11.099 5.482 8.544 0.2017 -0.7948 -2.0547 34710TIP3 H265640 10.989 5.381 8.524 -2.1180 1.0037 0.8223 34711TIP3 OH265641 6.167 1.981 10.701 0.6385 -0.3056 0.1318 34711TIP3 H165642 6.203 1.977 10.612 -0.2478 -1.9563 -0.1983 34711TIP3 H265643 6.083 2.026 10.691 0.4146 -0.7270 0.0665 34712TIP3 OH265644 0.918 3.507 7.773 -0.0222 0.6115 -0.2779 34712TIP3 H165645 1.001 3.498 7.726 -0.0696 -2.1903 -0.0163 34712TIP3 H265646 0.934 3.465 7.858 -1.5100 0.5454 0.0031 34713TIP3 OH265647 10.200 10.429 8.583 0.0870 -0.0465 -0.1626 34713TIP3 H165648 10.177 10.450 8.493 0.7382 -0.7431 -0.5088 34713TIP3 H265649 10.127 10.460 8.635 0.6123 2.2390 -0.7012 34714TIP3 OH265650 1.170 6.534 2.521 0.0654 0.2687 0.8119 34714TIP3 H165651 1.221 6.458 2.547 3.5137 0.9658 -2.8064 34714TIP3 H265652 1.090 6.499 2.483 1.1784 -1.5415 0.0336 34715TIP3 OH265653 6.185 2.223 2.996 0.6707 -0.2317 -0.1858 34715TIP3 H165654 6.101 2.198 2.958 0.2323 1.9849 -0.8157 34715TIP3 H265655 6.242 2.241 2.921 0.8878 0.7709 0.1983 34716TIP3 OH265656 5.727 11.079 8.318 0.1380 0.3453 0.1572 34716TIP3 H165657 5.719 11.170 8.288 -1.1384 -0.2773 -1.5524 34716TIP3 H265658 5.738 11.028 8.238 -0.3139 -1.1264 0.9932 34717TIP3 OH265659 3.951 2.189 1.790 0.1919 0.5536 -0.2547 34717TIP3 H165660 3.897 2.243 1.846 -1.8666 -0.5269 -1.0948 34717TIP3 H265661 3.899 2.110 1.775 1.0340 0.3943 -2.8716 34718TIP3 OH265662 3.423 5.561 1.179 0.1298 -0.3257 0.8606 34718TIP3 H165663 3.370 5.538 1.255 1.0394 -2.3328 0.9436 34718TIP3 H265664 3.359 5.571 1.108 -0.5227 -0.8534 1.3540 34719TIP3 OH265665 0.064 1.259 0.786 0.2418 -0.0701 0.1951 34719TIP3 H165666 0.134 1.206 0.825 -0.9281 -0.4873 1.8411 34719TIP3 H265667 12.159 1.198 0.775 -1.6442 1.3485 3.4761 34720TIP3 OH265668 5.045 4.382 1.558 0.0668 0.1106 0.1999 34720TIP3 H165669 4.983 4.442 1.517 2.0014 1.6036 -0.7407 34720TIP3 H265670 5.039 4.401 1.652 -0.3076 0.8289 0.0332 34721TIP3 OH265671 9.685 4.774 10.959 0.4346 0.4452 -0.3353 34721TIP3 H165672 9.775 4.748 10.943 0.2401 0.6858 -1.9920 34721TIP3 H265673 9.650 4.705 11.015 1.1458 -0.5967 -1.1344 34722TIP3 OH265674 1.989 11.802 0.898 -0.6606 0.5072 0.0454 34722TIP3 H165675 1.977 11.823 0.991 1.1241 1.6623 0.0539 34722TIP3 H265676 1.901 11.784 0.866 -1.2731 -0.4519 2.0699 34723TIP3 OH265677 7.249 4.429 3.751 0.4783 0.3913 -0.2866 34723TIP3 H165678 7.205 4.397 3.830 0.6538 -0.6138 -0.5862 34723TIP3 H265679 7.251 4.354 3.692 -0.8673 1.4844 -1.8175 34724TIP3 OH265680 7.573 3.846 2.159 0.4800 0.6605 0.1171 34724TIP3 H165681 7.617 3.797 2.229 0.2506 -0.3899 -0.4388 34724TIP3 H265682 7.615 3.816 2.079 -1.1609 -0.3621 -0.4309 34725TIP3 OH265683 10.028 6.871 1.522 -0.6529 0.0116 -0.0410 34725TIP3 H165684 10.088 6.944 1.528 -0.9617 0.2067 0.9316 34725TIP3 H265685 9.966 6.884 1.595 -1.2586 -0.7167 -0.4003 34726TIP3 OH265686 3.332 11.952 8.735 0.3617 -0.3085 0.1160 34726TIP3 H165687 3.247 11.915 8.758 0.4517 -0.4993 0.1385 34726TIP3 H265688 3.387 11.937 8.811 1.4615 -3.3670 -1.1263 34727TIP3 OH265689 5.004 0.203 10.144 0.4662 -0.7265 -0.0380 34727TIP3 H165690 4.933 0.180 10.084 1.3712 -0.0624 -1.4397 34727TIP3 H265691 5.018 0.297 10.128 1.5770 -0.8261 0.2995 34728TIP3 OH265692 8.684 9.454 10.851 0.0517 -0.0401 0.4324 34728TIP3 H165693 8.636 9.395 10.793 0.0916 -0.4385 0.8017 34728TIP3 H265694 8.637 9.538 10.844 0.2302 -0.0025 -0.3928 34729TIP3 OH265695 9.422 1.539 0.901 0.2215 -0.1304 0.2075 34729TIP3 H165696 9.475 1.526 0.980 0.9950 2.2432 0.1733 34729TIP3 H265697 9.484 1.572 0.836 -0.7129 -0.4888 -0.8947 34730TIP3 OH265698 7.694 10.457 2.816 -0.0787 -0.0875 0.3349 34730TIP3 H165699 7.688 10.362 2.814 0.5016 -0.1181 -0.9982 34730TIP3 H265700 7.788 10.476 2.815 -0.1906 0.4946 0.3021 34731TIP3 OH265701 9.661 0.228 6.958 -0.3144 0.3136 -0.0776 34731TIP3 H165702 9.751 0.198 6.968 -0.3048 0.2058 -0.4943 34731TIP3 H265703 9.608 0.148 6.965 -0.3408 0.3026 -0.3792 34732TIP3 OH265704 11.306 1.774 0.224 0.4956 0.1353 -0.2453 34732TIP3 H165705 11.224 1.777 0.175 0.9609 -1.3134 -1.1755 34732TIP3 H265706 11.292 1.833 0.298 -1.3487 -0.0088 -0.4306 34733TIP3 OH265707 2.019 7.326 9.759 -0.3112 0.1503 -0.3514 34733TIP3 H165708 2.100 7.362 9.795 -1.0398 1.1192 0.3637 34733TIP3 H265709 2.040 7.234 9.742 0.5631 0.0583 1.0345 34734TIP3 OH265710 0.846 2.707 9.432 -0.0127 -0.8411 0.2222 34734TIP3 H165711 0.810 2.741 9.514 1.5652 0.0226 0.5950 34734TIP3 H265712 0.817 2.769 9.365 -0.2707 -0.8593 0.3163 34735TIP3 OH265713 4.188 5.668 1.887 -0.5010 -0.7428 -0.9822 34735TIP3 H165714 4.103 5.704 1.915 0.7577 1.4053 0.4374 34735TIP3 H265715 4.224 5.735 1.829 1.7344 0.2870 1.3705 34736TIP3 OH265716 7.525 7.875 10.861 -0.1327 -0.2924 -0.0947 34736TIP3 H165717 7.539 7.789 10.901 0.9893 -1.1502 -2.1401 34736TIP3 H265718 7.509 7.856 10.769 -2.5609 1.5789 -0.1505 34737TIP3 OH265719 0.982 5.050 8.323 0.2041 -0.5714 -0.7676 34737TIP3 H165720 0.965 4.973 8.377 0.2557 -0.4395 -0.5608 34737TIP3 H265721 0.962 5.022 8.234 -0.2469 -0.6834 -0.6372 34738TIP3 OH265722 8.975 0.994 3.001 0.5294 -0.1116 -0.9080 34738TIP3 H165723 8.980 1.076 2.952 1.5176 0.7418 0.5345 34738TIP3 H265724 8.887 0.960 2.982 -0.7435 2.3479 0.0598 34739TIP3 OH265725 4.956 6.675 10.501 0.5984 0.0095 -0.0461 34739TIP3 H165726 5.001 6.753 10.472 0.0580 1.0217 1.6489 34739TIP3 H265727 5.024 6.621 10.542 0.7715 0.1678 -0.1284 34740TIP3 OH265728 0.117 8.602 3.550 -0.1924 0.2926 -1.3964 34740TIP3 H165729 0.066 8.682 3.563 -0.4903 -0.1887 0.8062 34740TIP3 H265730 0.206 8.625 3.579 -0.6169 -0.5228 0.7359 34741TIP3 OH265731 5.252 2.233 10.925 -0.3908 0.2157 0.6445 34741TIP3 H165732 5.321 2.179 10.964 0.1749 2.1287 2.4532 34741TIP3 H265733 5.173 2.209 10.972 -0.2367 0.5938 1.1012 34742TIP3 OH265734 8.820 9.553 2.183 0.0460 0.1533 0.0193 34742TIP3 H165735 8.854 9.637 2.213 0.7496 -0.3620 0.7254 34742TIP3 H265736 8.752 9.575 2.119 -0.2787 1.2578 0.7268 34743TIP3 OH265737 8.821 9.703 10.569 -0.5478 0.2005 0.3249 34743TIP3 H165738 8.843 9.760 10.495 -2.8286 -1.2012 -1.5635 34743TIP3 H265739 8.734 9.669 10.548 -0.9922 -0.8208 3.3597 34744TIP3 OH265740 2.324 0.021 1.017 0.6954 -0.5667 -0.6507 34744TIP3 H165741 2.350 0.058 0.933 1.5730 -1.2681 -0.7033 34744TIP3 H265742 2.229 0.033 1.020 0.5425 -1.1408 -2.0569 34745TIP3 OH265743 1.653 10.344 8.592 0.2013 -0.5403 -0.7967 34745TIP3 H165744 1.598 10.353 8.670 -1.5909 -0.5099 -1.9895 34745TIP3 H265745 1.714 10.418 8.596 0.8677 -1.1457 1.0852 34746TIP3 OH265746 11.203 1.125 8.508 0.2947 -0.2646 0.6014 34746TIP3 H165747 11.175 1.060 8.445 -0.3492 0.9036 -0.3534 34746TIP3 H265748 11.126 1.179 8.524 0.8984 0.4963 1.0800 34747TIP3 OH265749 2.141 1.212 8.761 0.6324 0.0836 -0.0601 34747TIP3 H165750 2.085 1.135 8.749 -1.5958 1.7702 -0.9881 34747TIP3 H265751 2.167 1.237 8.673 -0.5545 1.6821 0.0047 34748TIP3 OH265752 8.952 11.236 2.973 -0.5530 -0.3223 -0.4659 34748TIP3 H165753 8.938 11.319 3.018 2.1293 0.7929 -1.5124 34748TIP3 H265754 8.863 11.202 2.957 -1.7104 2.1338 0.2841 34749TIP3 OH265755 1.262 3.639 7.196 -0.1512 0.6044 0.0501 34749TIP3 H165756 1.306 3.614 7.115 0.9512 1.3526 0.4019 34749TIP3 H265757 1.195 3.702 7.168 -0.7732 -0.2472 -0.4375 34750TIP3 OH265758 12.149 9.091 1.060 -0.1366 -0.5444 0.2597 34750TIP3 H165759 0.052 9.069 1.120 0.0928 -0.2945 0.0792 34750TIP3 H265760 12.140 9.186 1.067 -1.6454 -0.7353 1.6351 34751TIP3 OH265761 7.002 2.741 0.943 -0.0492 0.7548 0.0367 34751TIP3 H165762 6.977 2.649 0.943 1.1077 0.4187 0.3911 34751TIP3 H265763 6.921 2.789 0.958 -0.1795 -0.3920 4.3799 34752TIP3 OH265764 10.491 11.879 10.607 0.2174 -0.2397 0.3449 34752TIP3 H165765 10.431 11.841 10.543 0.8583 1.1605 -1.1687 34752TIP3 H265766 10.464 11.971 10.613 1.1280 0.0043 0.9282 34753TIP3 OH265767 8.409 4.514 8.927 0.3359 -0.0703 0.0528 34753TIP3 H165768 8.460 4.469 8.995 2.3541 -1.3392 -2.1266 34753TIP3 H265769 8.321 4.479 8.935 0.7275 -0.7972 1.4913 34754TIP3 OH265770 8.545 2.592 8.850 -0.1295 -0.4143 0.4500 34754TIP3 H165771 8.620 2.576 8.908 -0.6936 1.4065 1.7513 34754TIP3 H265772 8.474 2.619 8.908 -0.3528 2.8418 -1.1440 34755TIP3 OH265773 0.019 8.322 10.937 0.7852 0.6230 -0.1178 34755TIP3 H165774 0.021 8.403 10.887 0.9348 -0.2028 -1.4975 34755TIP3 H265775 12.130 8.341 11.011 -1.1397 1.2653 -1.6927 34756TIP3 OH265776 3.296 5.881 9.312 -0.6759 -0.5185 0.4463 34756TIP3 H165777 3.291 5.793 9.274 0.6485 0.0471 -1.1669 34756TIP3 H265778 3.356 5.873 9.386 0.0223 -0.8344 -0.1503 34757TIP3 OH265779 11.931 1.527 7.789 -0.3965 -0.1144 -0.0966 34757TIP3 H165780 11.849 1.560 7.826 -0.2615 0.7366 -0.5096 34757TIP3 H265781 11.929 1.558 7.698 1.0698 1.2559 0.2933 34758TIP3 OH265782 8.806 1.701 1.513 -0.1153 -0.5465 0.2386 34758TIP3 H165783 8.815 1.768 1.580 -0.3523 0.3590 -0.6248 34758TIP3 H265784 8.789 1.620 1.562 -0.3051 0.1004 1.2598 34759TIP3 OH265785 9.858 8.884 10.680 0.0359 -0.0035 0.4090 34759TIP3 H165786 9.883 8.866 10.771 -0.3842 -0.5850 0.4137 34759TIP3 H265787 9.878 8.803 10.633 0.8458 0.5088 -0.1490 34760TIP3 OH265788 8.987 7.052 1.764 -0.4431 -0.2159 0.0085 34760TIP3 H165789 8.891 7.046 1.766 -0.4359 -1.2117 -1.2107 34760TIP3 H265790 9.005 7.139 1.729 -0.9252 -0.3453 -0.5806 34761TIP3 OH265791 11.445 9.907 7.183 -0.2747 -0.0548 0.2804 34761TIP3 H165792 11.528 9.955 7.179 -0.3026 0.1341 1.5386 34761TIP3 H265793 11.464 9.823 7.140 0.5824 -0.0183 0.5536 34762TIP3 OH265794 4.117 9.547 0.122 0.5081 0.7138 -0.3875 34762TIP3 H165795 4.149 9.583 0.040 0.0122 0.2039 -0.8158 34762TIP3 H265796 4.191 9.554 0.183 0.4903 2.2082 -0.5202 34763TIP3 OH265797 12.117 6.633 10.357 -0.0443 0.1725 -0.2532 34763TIP3 H165798 12.154 6.601 10.439 0.2180 1.9492 0.3814 34763TIP3 H265799 12.033 6.673 10.384 -0.3826 -0.0301 -0.9945 34764TIP3 OH265800 1.830 7.315 9.504 -0.5401 0.6377 -0.3039 34764TIP3 H165801 1.863 7.312 9.594 0.5934 1.3373 -0.6814 34764TIP3 H265802 1.888 7.257 9.455 -1.4995 -0.1910 -0.4981 34765TIP3 OH265803 3.713 1.082 10.096 -0.1524 -0.3449 0.2242 34765TIP3 H165804 3.656 1.026 10.149 -1.4365 -0.5185 -1.2620 34765TIP3 H265805 3.753 1.024 10.032 1.2204 -0.1085 0.8528 34766TIP3 OH265806 10.861 1.864 2.629 0.2360 -1.2405 -0.6191 34766TIP3 H165807 10.924 1.926 2.667 -0.8861 0.2085 -1.0438 34766TIP3 H265808 10.915 1.803 2.578 1.5019 -1.4974 0.9496 34767TIP3 OH265809 1.853 8.263 10.722 0.1676 -0.1383 0.5156 34767TIP3 H165810 1.869 8.352 10.755 0.6996 -0.0493 0.0365 34767TIP3 H265811 1.765 8.267 10.686 0.3855 0.3443 0.0204 34768TIP3 OH265812 4.695 11.984 9.999 0.4052 0.2685 -0.2328 34768TIP3 H165813 4.668 12.076 9.994 1.2680 0.5533 0.1700 34768TIP3 H265814 4.791 11.987 9.997 0.4500 -0.6046 0.1833 34769TIP3 OH265815 8.321 2.400 1.224 -0.2149 -1.1546 0.1607 34769TIP3 H165816 8.368 2.317 1.218 -0.9723 -1.7762 1.9140 34769TIP3 H265817 8.265 2.390 1.301 -1.6507 0.3355 -0.6250 34770TIP3 OH265818 10.277 2.636 8.275 -0.3540 0.0941 -0.4719 34770TIP3 H165819 10.332 2.696 8.225 0.0693 1.1056 1.1125 34770TIP3 H265820 10.188 2.667 8.260 -0.3272 -0.2503 -1.3911 34771TIP3 OH265821 2.964 1.672 0.489 0.2388 -0.2208 -0.3783 34771TIP3 H165822 2.977 1.637 0.578 1.6654 2.6738 0.6565 34771TIP3 H265823 3.044 1.650 0.443 0.5686 0.4855 -0.1464 34772TIP3 OH265824 2.196 10.147 1.663 -0.3278 0.2763 -0.1567 34772TIP3 H165825 2.244 10.182 1.738 0.5677 -0.7240 -0.2195 34772TIP3 H265826 2.207 10.052 1.671 -0.6249 0.1356 -1.2818 34773TIP3 OH265827 0.986 6.390 0.399 -0.0827 0.1332 -0.3544 34773TIP3 H165828 1.066 6.408 0.349 0.3540 -1.3763 -0.2297 34773TIP3 H265829 0.941 6.323 0.349 -1.7105 1.5112 -0.8384 34774TIP3 OH265830 3.084 4.557 10.355 0.3146 -0.0562 0.2931 34774TIP3 H165831 3.127 4.538 10.438 -0.6642 -2.4190 0.3127 34774TIP3 H265832 3.042 4.642 10.369 0.2187 -0.3690 2.2057 34775TIP3 OH265833 8.044 7.192 0.627 0.9723 0.2783 -0.0932 34775TIP3 H165834 8.108 7.260 0.608 1.3072 -0.2687 -0.9360 34775TIP3 H265835 8.051 7.178 0.722 -0.4992 2.8079 0.4956 34776TIP3 OH265836 4.850 0.627 7.177 -0.0566 0.4704 -0.6950 34776TIP3 H165837 4.791 0.684 7.228 1.4917 0.5658 1.1107 34776TIP3 H265838 4.899 0.688 7.122 -0.0562 0.6346 -0.5163 34777TIP3 OH265839 5.939 9.979 1.141 -0.6139 0.5562 0.3074 34777TIP3 H165840 5.869 10.008 1.200 -1.5789 -0.5356 -0.2530 34777TIP3 H265841 5.944 10.047 1.074 0.5021 1.8196 1.6039 34778TIP3 OH265842 6.017 11.997 2.838 -0.6296 -0.4753 -0.0183 34778TIP3 H165843 6.013 12.054 2.761 -1.2420 -0.2584 0.1640 34778TIP3 H265844 6.094 11.942 2.823 1.0119 1.5569 0.6276 34779TIP3 OH265845 1.791 3.281 1.764 0.3226 0.2980 0.2392 34779TIP3 H165846 1.771 3.295 1.856 -0.6664 -1.8594 0.4060 34779TIP3 H265847 1.777 3.187 1.750 1.2096 0.4244 -1.9285 34780TIP3 OH265848 8.065 8.053 0.274 0.0980 0.2789 -0.7459 34780TIP3 H165849 8.045 8.146 0.282 3.7031 1.1379 0.2413 34780TIP3 H265850 8.075 8.039 0.180 -0.2898 0.9151 -0.8892 34781TIP3 OH265851 0.334 1.184 2.666 -0.5202 -0.1442 -0.3132 34781TIP3 H165852 0.414 1.208 2.713 -0.6645 1.1745 -0.6943 34781TIP3 H265853 0.270 1.251 2.693 -0.8398 0.1440 -1.7223 34782TIP3 OH265854 11.968 4.626 0.994 -0.3207 -0.4928 -0.5315 34782TIP3 H165855 11.971 4.573 1.074 -0.5943 -1.2057 -0.9811 34782TIP3 H265856 12.029 4.582 0.935 1.0641 0.9175 -0.2114 34783TIP3 OH265857 3.376 4.574 10.262 0.0696 0.2835 -0.5069 34783TIP3 H165858 3.437 4.521 10.210 -1.3911 -1.7827 -0.2689 34783TIP3 H265859 3.335 4.633 10.198 0.1057 -0.4823 -1.2616 34784TIP3 OH265860 6.959 10.829 9.495 -0.5689 -0.1874 -0.2873 34784TIP3 H165861 6.885 10.807 9.552 -0.6195 1.9402 0.5610 34784TIP3 H265862 7.036 10.802 9.543 -0.6895 0.0501 0.0414 34785TIP3 OH265863 8.374 6.508 9.787 0.3941 0.2840 0.0618 34785TIP3 H165864 8.300 6.559 9.821 -1.0764 -0.9911 -1.0937 34785TIP3 H265865 8.352 6.417 9.807 1.8644 -0.0872 0.0740 34786TIP3 OH265866 9.784 5.238 1.853 0.3375 -0.1162 -0.1898 34786TIP3 H165867 9.821 5.319 1.887 0.7253 -0.1280 -0.5795 34786TIP3 H265868 9.859 5.187 1.825 0.0194 0.0914 -1.5085 34787TIP3 OH265869 3.866 7.172 0.982 -0.0177 0.2112 -0.3639 34787TIP3 H165870 3.924 7.209 0.916 -0.0976 2.2797 0.6509 34787TIP3 H265871 3.848 7.083 0.951 2.5183 -0.0073 -1.4344 34788TIP3 OH265872 7.223 10.762 9.564 -0.4706 0.0775 0.4422 34788TIP3 H165873 7.225 10.785 9.657 0.4248 -2.6452 1.1602 34788TIP3 H265874 7.314 10.747 9.541 -0.8773 -1.7059 -0.1693 34789TIP3 OH265875 5.011 1.801 1.535 0.0364 -0.3285 -0.1628 34789TIP3 H165876 5.073 1.850 1.481 -0.2102 -0.5378 -0.6418 34789TIP3 H265877 4.997 1.719 1.487 -1.1919 0.0347 -0.4626 34790TIP3 OH265878 0.521 6.774 9.982 -0.0202 -0.0560 -0.1161 34790TIP3 H165879 0.593 6.835 9.998 -0.3832 0.2694 0.3176 34790TIP3 H265880 0.493 6.793 9.892 -1.8990 2.3611 0.8553 34791TIP3 OH265881 5.746 2.951 4.377 0.0248 -0.0723 0.1453 34791TIP3 H165882 5.723 2.860 4.361 0.0245 -0.1911 0.8219 34791TIP3 H265883 5.678 3.001 4.331 0.2234 -0.4030 -0.5159 34792TIP3 OH265884 5.651 7.417 2.908 -0.0250 0.5708 -0.2697 34792TIP3 H165885 5.584 7.396 2.974 1.0553 -1.2868 0.3128 34792TIP3 H265886 5.625 7.367 2.831 2.1546 -2.6376 0.8818 34793TIP3 OH265887 1.687 6.147 1.596 0.2933 -1.0283 0.0819 34793TIP3 H165888 1.781 6.138 1.607 0.6425 2.5062 1.3241 34793TIP3 H265889 1.656 6.177 1.681 -1.5595 0.1621 -0.9486 34794TIP3 OH265890 2.573 4.536 0.249 -0.8170 0.5249 0.5788 34794TIP3 H165891 2.599 4.452 0.212 3.0122 0.9437 1.9290 34794TIP3 H265892 2.495 4.562 0.198 -1.2892 -3.0989 -0.7994 34795TIP3 OH265893 11.865 0.264 2.183 0.0596 0.0010 0.1515 34795TIP3 H165894 11.797 0.260 2.116 1.8062 0.6308 -1.7566 34795TIP3 H265895 11.847 0.345 2.231 0.7799 1.4203 -1.8747 34796TIP3 OH265896 10.545 6.939 1.824 0.3238 -1.0801 0.1753 34796TIP3 H165897 10.465 6.992 1.825 0.9292 -0.1350 0.8982 34796TIP3 H265898 10.526 6.865 1.880 0.4545 -0.0372 1.6501 34797TIP3 OH265899 8.122 7.571 0.118 0.5256 -0.0825 -0.2155 34797TIP3 H165900 8.190 7.580 0.185 2.3825 -1.4864 -1.7865 34797TIP3 H265901 8.040 7.565 0.167 1.5676 1.1459 1.7842 34798TIP3 OH265902 11.111 4.084 8.622 1.1699 -0.2579 -0.1255 34798TIP3 H165903 11.088 4.009 8.569 0.2500 -0.3957 0.4521 34798TIP3 H265904 11.032 4.138 8.624 1.1110 -0.3640 1.2672 34799TIP3 OH265905 1.058 2.146 2.061 0.0718 0.2861 0.2505 34799TIP3 H165906 1.013 2.226 2.033 0.0778 0.3887 0.5254 34799TIP3 H265907 1.082 2.102 1.980 0.7599 0.9474 0.0813 34800TIP3 OH265908 11.811 6.084 3.034 -0.6316 -0.3136 0.3304 34800TIP3 H165909 11.721 6.065 3.006 -0.7476 -1.6491 1.5220 34800TIP3 H265910 11.808 6.175 3.063 -2.0742 -0.8663 2.0606 34801TIP3 OH265911 9.761 3.908 8.362 0.3196 -0.1455 0.2200 34801TIP3 H165912 9.672 3.941 8.350 0.4982 -0.3008 -1.9183 34801TIP3 H265913 9.752 3.835 8.423 -1.3064 -1.2949 -1.3100 34802TIP3 OH265914 7.384 10.617 7.744 -0.1394 0.1459 -0.1783 34802TIP3 H165915 7.382 10.681 7.672 -0.4626 1.5458 1.0419 34802TIP3 H265916 7.434 10.660 7.813 1.7396 -1.8924 -0.1699 34803TIP3 OH265917 6.899 9.862 0.817 -0.0110 0.0942 0.4140 34803TIP3 H165918 6.923 9.840 0.907 0.8359 -0.8723 -0.0246 34803TIP3 H265919 6.912 9.781 0.769 -2.8436 -0.0994 -0.1535 34804TIP3 OH265920 7.540 7.327 10.646 0.2865 0.4171 -0.2786 34804TIP3 H165921 7.478 7.324 10.719 2.0893 3.2574 1.5774 34804TIP3 H265922 7.623 7.297 10.684 1.4818 2.8394 -0.8085 34805TIP3 OH265923 4.518 7.317 9.637 -0.2121 0.2176 -0.8999 34805TIP3 H165924 4.446 7.283 9.585 -0.1425 0.8239 -1.4081 34805TIP3 H265925 4.583 7.246 9.639 -0.4709 -0.0275 -1.1319 34806TIP3 OH265926 6.203 5.048 7.744 0.3988 -0.1751 -0.4942 34806TIP3 H165927 6.221 5.043 7.838 0.3091 -0.0430 -0.4699 34806TIP3 H265928 6.115 5.012 7.734 0.6308 -0.7236 -0.5987 34807TIP3 OH265929 4.398 1.969 10.822 -0.1256 0.0412 -0.4076 34807TIP3 H165930 4.329 1.975 10.756 -1.3447 -1.1950 0.6826 34807TIP3 H265931 4.376 2.037 10.885 -0.8196 -0.8348 0.3232 34808TIP3 OH265932 1.942 4.335 2.366 0.1118 0.3183 -0.3581 34808TIP3 H165933 1.847 4.326 2.357 0.2516 0.2082 -1.9432 34808TIP3 H265934 1.979 4.275 2.301 1.3957 -2.5423 2.6765 34809TIP3 OH265935 0.128 4.028 8.221 -0.3602 0.4286 0.6683 34809TIP3 H165936 0.169 3.958 8.272 -3.0519 -0.3330 1.9779 34809TIP3 H265937 0.069 4.072 8.283 -1.3118 1.6181 -0.9799 34810TIP3 OH265938 1.866 6.078 9.406 0.1092 0.0755 0.7024 34810TIP3 H165939 1.794 6.061 9.467 -0.1862 -0.4351 0.2318 34810TIP3 H265940 1.860 6.006 9.343 0.4075 0.5892 0.0786 34811TIP3 OH265941 4.411 10.182 0.654 0.0377 0.2346 0.6779 34811TIP3 H165942 4.423 10.135 0.571 2.5966 0.0130 1.0931 34811TIP3 H265943 4.335 10.141 0.693 -1.1081 0.1829 -1.4366 34812TIP3 OH265944 6.456 3.797 2.066 0.4750 -0.2049 0.6775 34812TIP3 H165945 6.374 3.822 2.108 0.1574 0.6810 -0.3912 34812TIP3 H265946 6.522 3.851 2.109 0.5283 -0.9805 1.5991 34813TIP3 OH265947 11.077 1.903 7.740 -0.1773 0.1268 0.1046 34813TIP3 H165948 11.065 1.978 7.682 1.8433 1.4788 1.3282 34813TIP3 H265949 11.092 1.829 7.681 -1.0273 0.8996 -1.1079 34814TIP3 OH265950 8.986 5.962 1.815 0.1452 -0.3801 0.2085 34814TIP3 H165951 9.057 6.003 1.864 0.5483 -0.0833 -0.6022 34814TIP3 H265952 9.019 5.957 1.725 -1.2806 0.7976 -0.4193 34815TIP3 OH265953 11.471 8.240 6.785 0.6430 0.3478 -0.3294 34815TIP3 H165954 11.500 8.326 6.754 0.9585 0.4612 0.2599 34815TIP3 H265955 11.505 8.179 6.720 0.9592 0.6150 -0.4219 34816TIP3 OH265956 11.409 7.270 1.242 0.0343 -0.5462 0.1888 34816TIP3 H165957 11.352 7.273 1.319 -1.6517 -0.5142 -1.0172 34816TIP3 H265958 11.387 7.187 1.199 -0.1623 0.1352 -1.0625 34817TIP3 OH265959 1.374 3.461 11.035 -0.0111 0.6627 -0.5237 34817TIP3 H165960 1.299 3.442 10.979 2.3014 0.6950 -3.8946 34817TIP3 H265961 1.446 3.479 10.975 2.2604 2.7888 2.4932 34818TIP3 OH265962 4.059 2.435 1.621 -0.3704 -0.3633 -0.0279 34818TIP3 H165963 4.015 2.519 1.609 1.0303 0.1991 -1.5296 34818TIP3 H265964 4.104 2.443 1.705 0.8955 0.9532 -0.7967 34819TIP3 OH265965 0.675 3.257 10.505 -0.2586 0.3185 -0.3321 34819TIP3 H165966 0.694 3.218 10.420 0.6219 -1.4151 0.6094 34819TIP3 H265967 0.747 3.319 10.519 -0.8779 1.2630 -1.2007 34820TIP3 OH265968 5.559 8.083 7.200 0.0564 0.0300 0.4692 34820TIP3 H165969 5.504 8.005 7.205 1.2152 -0.7529 1.8643 34820TIP3 H265970 5.604 8.075 7.116 1.6693 -1.9269 1.4340 34821TIP3 OH265971 0.833 7.651 3.404 -0.1933 0.0172 -0.2037 34821TIP3 H165972 0.798 7.597 3.475 -2.2339 0.1225 -1.0397 34821TIP3 H265973 0.907 7.602 3.370 1.7071 0.5741 2.7716 34822TIP3 OH265974 8.795 9.345 3.026 -0.2658 0.5077 0.5910 34822TIP3 H165975 8.705 9.376 3.022 -0.3474 0.2004 -0.2472 34822TIP3 H265976 8.792 9.268 3.083 -0.4195 0.8497 1.0472 34823TIP3 OH265977 1.737 4.101 1.458 0.2293 1.0072 -0.0089 34823TIP3 H165978 1.734 4.185 1.411 -0.6176 0.5630 -0.7829 34823TIP3 H265979 1.829 4.074 1.451 0.1869 1.1065 -1.1469 34824TIP3 OH265980 2.540 1.251 2.746 0.5648 0.0278 -0.3063 34824TIP3 H165981 2.476 1.273 2.678 2.0517 -0.3323 -1.9063 34824TIP3 H265982 2.503 1.286 2.827 -0.2489 2.4787 -1.6463 34825TIP3 OH265983 1.250 9.912 3.535 -0.3740 0.0737 0.0204 34825TIP3 H165984 1.185 9.939 3.600 -1.1678 -1.4459 -0.0754 34825TIP3 H265985 1.252 9.816 3.542 0.3813 -0.0372 -1.3808 34826TIP3 OH265986 5.316 4.206 1.017 0.2080 0.2163 -0.3463 34826TIP3 H165987 5.388 4.227 1.077 -0.8161 -1.4948 1.6490 34826TIP3 H265988 5.259 4.282 1.020 1.0759 0.8878 -0.5917 34827TIP3 OH265989 4.000 6.129 1.349 -0.2561 0.7665 0.4091 34827TIP3 H165990 3.969 6.064 1.412 -1.9888 -0.7585 -1.8472 34827TIP3 H265991 4.023 6.205 1.402 -1.1573 -0.5796 2.8825 34828TIP3 OH265992 5.994 0.719 1.368 0.0512 0.3975 0.0631 34828TIP3 H165993 6.030 0.703 1.455 0.5145 -0.1705 -0.2256 34828TIP3 H265994 6.033 0.652 1.313 -0.7707 0.3265 -0.4510 34829TIP3 OH265995 4.464 9.949 0.434 0.1579 0.0508 -0.3530 34829TIP3 H165996 4.392 9.909 0.482 2.1747 -2.1497 1.0759 34829TIP3 H265997 4.528 9.878 0.422 2.0915 1.8566 -1.5604 34830TIP3 OH265998 0.301 10.190 9.085 0.0849 0.0100 0.0692 34830TIP3 H165999 0.240 10.193 9.159 0.0648 1.3489 0.0326 34830TIP3 H266000 0.244 10.190 9.007 0.1131 -0.7000 0.0481 34831TIP3 OH266001 6.869 0.478 1.054 -0.5302 -0.4622 -0.2475 34831TIP3 H166002 6.855 0.494 1.147 2.0297 0.7144 0.0406 34831TIP3 H266003 6.934 0.408 1.052 1.0854 0.9853 -1.0125 34832TIP3 OH266004 3.370 10.058 10.331 0.3702 -0.1042 0.1257 34832TIP3 H166005 3.357 9.987 10.268 1.4659 -1.3125 1.1982 34832TIP3 H266006 3.345 10.137 10.284 -1.0647 -1.2023 -1.0591 34833TIP3 OH266007 6.287 0.977 0.684 -0.0635 0.3893 0.3460 34833TIP3 H166008 6.284 1.034 0.606 -1.6358 0.9729 0.7870 34833TIP3 H266009 6.284 1.038 0.758 -0.3866 -0.2119 0.8371 34834TIP3 OH266010 0.472 4.338 10.658 0.5517 0.0428 -0.8514 34834TIP3 H166011 0.507 4.419 10.696 -0.8169 1.1525 -1.8790 34834TIP3 H266012 0.526 4.323 10.580 2.1395 -1.2176 0.4050 34835TIP3 OH266013 6.733 5.284 9.596 0.6067 -0.2797 0.2507 34835TIP3 H166014 6.641 5.257 9.597 0.1675 1.0436 -1.0594 34835TIP3 H266015 6.780 5.207 9.628 -1.0801 -0.3140 3.0001 34836TIP3 OH266016 7.823 8.782 1.922 0.4344 0.0658 -0.1297 34836TIP3 H166017 7.777 8.714 1.872 -0.1594 0.4151 -0.0597 34836TIP3 H266018 7.897 8.807 1.865 0.9084 -0.9280 0.0251 34837TIP3 OH266019 11.126 1.249 9.940 0.2819 0.0607 -0.2549 34837TIP3 H166020 11.094 1.317 9.880 0.0919 0.7661 0.6364 34837TIP3 H266021 11.159 1.180 9.882 -0.7639 0.3141 -1.1829 34838TIP3 OH266022 9.222 11.515 10.536 0.3281 -0.1493 0.5111 34838TIP3 H166023 9.235 11.577 10.465 0.2088 0.6165 1.1363 34838TIP3 H266024 9.305 11.468 10.544 0.6554 0.4217 0.4839 34839TIP3 OH266025 3.829 10.448 0.096 0.0627 0.6826 -0.0450 34839TIP3 H166026 3.872 10.450 0.181 -0.2319 2.1495 0.0871 34839TIP3 H266027 3.893 10.408 0.037 0.7228 0.7519 0.6162 34840TIP3 OH266028 3.457 9.223 1.232 -1.1611 0.4174 0.0338 34840TIP3 H166029 3.479 9.290 1.167 -1.4431 -0.5677 -1.1351 34840TIP3 H266030 3.541 9.194 1.266 -1.0631 1.7744 1.0104 34841TIP3 OH266031 5.632 6.523 0.601 0.0259 0.5716 -0.2907 34841TIP3 H166032 5.685 6.493 0.675 0.4919 -0.4987 -1.0355 34841TIP3 H266033 5.542 6.520 0.632 0.2621 0.6847 0.4156 34842TIP3 OH266034 1.512 5.701 7.741 -0.0529 0.0989 0.2342 34842TIP3 H166035 1.510 5.658 7.655 1.3965 -0.6371 0.5447 34842TIP3 H266036 1.483 5.791 7.723 -1.6416 -0.5504 -0.6776 34843TIP3 OH266037 5.502 10.605 9.658 -0.1961 -0.0865 0.3685 34843TIP3 H166038 5.577 10.548 9.675 -0.6426 -0.6808 0.3907 34843TIP3 H266039 5.446 10.593 9.735 -0.0723 0.7544 0.5932 34844TIP3 OH266040 11.674 10.141 2.460 -0.1787 -0.1288 -0.0124 34844TIP3 H166041 11.704 10.064 2.508 -2.3905 -0.0487 1.6665 34844TIP3 H266042 11.591 10.115 2.421 -0.5112 1.1294 -0.1808 34845TIP3 OH266043 5.571 0.569 2.219 -0.3398 0.2568 -0.6835 34845TIP3 H166044 5.529 0.546 2.302 0.1723 0.8148 -0.2659 34845TIP3 H266045 5.532 0.653 2.195 0.3949 0.6964 -0.3774 34846TIP3 OH266046 9.777 7.685 2.917 -0.3665 -0.4710 0.2822 34846TIP3 H166047 9.732 7.617 2.967 -1.7261 1.4588 1.8251 34846TIP3 H266048 9.786 7.758 2.978 0.3307 1.0453 -1.5374 34847TIP3 OH266049 10.266 10.433 9.577 0.1524 0.0181 -0.0318 34847TIP3 H166050 10.319 10.469 9.506 0.6425 0.4261 0.5359 34847TIP3 H266051 10.266 10.338 9.561 -0.5366 0.1951 -1.1098 34848TIP3 OH266052 3.673 6.817 10.054 -0.1664 -0.0749 -0.3101 34848TIP3 H166053 3.591 6.834 10.100 -1.2402 2.1412 -2.7881 34848TIP3 H266054 3.646 6.782 9.969 1.2889 2.2511 -1.8330 34849TIP3 OH266055 11.150 7.977 3.075 -0.4925 -0.1860 -0.5955 34849TIP3 H166056 11.093 8.021 3.139 -1.6833 -1.1810 -0.9360 34849TIP3 H266057 11.139 7.884 3.093 -0.4947 -0.4646 -1.9328 34850TIP3 OH266058 1.258 0.809 2.186 0.0278 0.7498 0.1072 34850TIP3 H166059 1.213 0.894 2.182 0.5614 1.0207 -0.1776 34850TIP3 H266060 1.347 0.830 2.214 1.1772 0.6779 -3.0818 34851TIP3 OH266061 12.161 11.742 3.354 0.1306 -0.0522 0.2153 34851TIP3 H166062 12.081 11.774 3.314 -0.3503 -1.3481 0.0789 34851TIP3 H266063 12.139 11.732 3.447 0.4539 0.5481 0.3594 34852TIP3 OH266064 1.129 11.339 0.887 -0.0078 0.2196 -0.4510 34852TIP3 H166065 1.079 11.420 0.891 2.1784 1.7484 -1.9460 34852TIP3 H266066 1.127 11.305 0.976 -1.5622 1.5165 0.0532 34853TIP3 OH266067 7.612 0.794 9.134 0.7230 0.3604 -0.2020 34853TIP3 H166068 7.637 0.703 9.147 1.4376 0.2846 -1.9035 34853TIP3 H266069 7.668 0.843 9.195 0.7351 -0.2728 0.3094 34854TIP3 OH266070 1.094 5.875 9.726 0.0388 -0.1809 -0.2724 34854TIP3 H166071 1.012 5.856 9.681 0.0087 1.1803 -0.8271 34854TIP3 H266072 1.134 5.789 9.740 -0.9230 -0.7712 -1.0457 34855TIP3 OH266073 9.377 6.642 9.453 -0.0548 -0.3151 0.0159 34855TIP3 H166074 9.448 6.691 9.495 0.8115 -1.3763 -0.1561 34855TIP3 H266075 9.329 6.707 9.402 2.0861 0.0940 -1.5932 34856TIP3 OH266076 1.840 7.401 8.301 0.0948 -0.2287 0.2524 34856TIP3 H166077 1.775 7.330 8.293 0.4856 -0.4772 -0.9539 34856TIP3 H266078 1.872 7.393 8.390 0.9980 -2.3846 -0.1841 34857TIP3 OH266079 10.067 11.997 2.794 0.1474 -0.0211 0.1110 34857TIP3 H166080 10.058 11.902 2.800 -1.0744 -0.0509 -1.3158 34857TIP3 H266081 9.993 12.031 2.843 -0.2023 0.1320 -0.5028 34858TIP3 OH266082 3.781 4.605 10.976 0.5522 -0.0619 0.0804 34858TIP3 H166083 3.859 4.631 10.925 0.2372 -0.6936 -0.7412 34858TIP3 H266084 3.814 4.544 11.041 1.0333 1.0875 0.9475 34859TIP3 OH266085 9.925 6.531 10.466 0.0641 -0.3796 -0.2435 34859TIP3 H166086 9.929 6.436 10.475 -0.4320 -0.4437 -0.7170 34859TIP3 H266087 9.833 6.551 10.451 0.1827 0.1671 -0.2848 34860TIP3 OH266088 11.161 1.494 1.633 0.3584 -0.4411 -0.1497 34860TIP3 H166089 11.100 1.448 1.576 2.1510 -0.6344 -2.0551 34860TIP3 H266090 11.187 1.571 1.583 2.2013 -0.7587 0.2252 34861TIP3 OH266091 10.794 6.354 7.583 -0.3769 0.8499 0.0049 34861TIP3 H166092 10.734 6.285 7.611 -0.0301 0.7659 0.5625 34861TIP3 H266093 10.858 6.309 7.528 -0.2876 0.7704 0.1734 34862TIP3 OH266094 7.871 4.783 8.040 0.1028 -0.1374 0.0645 34862TIP3 H166095 7.805 4.724 8.076 0.4042 0.6282 2.0176 34862TIP3 H266096 7.826 4.866 8.027 0.5293 0.2508 0.9483 34863TIP3 OH266097 9.551 8.095 0.285 0.7454 -0.3249 0.3834 34863TIP3 H166098 9.461 8.108 0.256 0.4957 -1.5131 0.5660 34863TIP3 H266099 9.602 8.159 0.236 -0.2233 0.4751 0.4113 34864TIP3 OH266100 0.772 9.599 2.723 0.5486 -0.3053 -0.5159 34864TIP3 H166101 0.679 9.581 2.737 0.8233 -2.1123 -0.7865 34864TIP3 H266102 0.774 9.656 2.646 -0.3265 -0.4056 -0.6287 34865TIP3 OH266103 2.139 5.855 10.129 0.2784 -0.0059 -0.1249 34865TIP3 H166104 2.101 5.777 10.089 -1.2192 -0.0578 1.3104 34865TIP3 H266105 2.201 5.888 10.063 -0.4448 -1.3319 -1.5221 34866TIP3 OH266106 9.021 9.478 10.731 0.1962 -0.2568 0.1934 34866TIP3 H166107 8.974 9.561 10.727 -0.2417 -0.3798 1.8799 34866TIP3 H266108 8.992 9.430 10.653 0.5567 1.2017 -0.8736 34867TIP3 OH266109 6.162 3.170 0.913 0.1545 0.2670 -0.6641 34867TIP3 H166110 6.199 3.177 0.825 -0.1144 0.0780 -0.7957 34867TIP3 H266111 6.234 3.138 0.967 0.0073 -0.7643 -1.0483 34868TIP3 OH266112 6.140 0.345 2.099 -0.8129 0.1232 0.3888 34868TIP3 H166113 6.069 0.280 2.092 -1.8982 1.1815 1.1207 34868TIP3 H266114 6.141 0.369 2.192 0.8593 -0.2111 0.4968 34869TIP3 OH266115 8.155 0.304 2.727 -0.2148 -0.0927 -0.2326 34869TIP3 H166116 8.190 0.369 2.666 0.7367 -0.4927 -0.1389 34869TIP3 H266117 8.220 0.234 2.727 -0.7045 -0.5650 0.4716 34870TIP3 OH266118 11.771 9.704 2.995 -0.3787 -0.2273 0.1234 34870TIP3 H166119 11.851 9.753 2.977 -0.4340 -0.1039 0.2170 34870TIP3 H266120 11.768 9.697 3.090 -1.0936 0.7818 0.1873 34871TIP3 OH266121 11.429 10.365 7.158 -0.4843 0.2858 -0.0160 34871TIP3 H166122 11.429 10.433 7.225 -0.0287 1.8918 -1.5458 34871TIP3 H266123 11.504 10.310 7.180 -2.0930 -1.0591 2.4459 34872TIP3 OH266124 7.857 3.897 1.385 0.1622 -0.1045 0.1065 34872TIP3 H166125 7.846 3.811 1.425 -0.5235 -0.1807 -0.2210 34872TIP3 H266126 7.834 3.959 1.455 -2.6054 -0.2599 -0.5383 34873TIP3 OH266127 5.246 1.018 9.635 0.1126 0.3033 0.4175 34873TIP3 H166128 5.163 1.012 9.682 0.1977 -0.7300 0.4597 34873TIP3 H266129 5.311 0.983 9.695 0.3476 -0.2737 -0.1574 34874TIP3 OH266130 7.084 10.439 3.131 0.9873 -0.2347 -0.1769 34874TIP3 H166131 7.111 10.357 3.173 -0.3045 0.0040 1.1842 34874TIP3 H266132 7.011 10.471 3.184 0.8036 1.2911 -1.2758 34875TIP3 OH266133 12.155 5.110 2.761 0.6245 -0.2991 0.3970 34875TIP3 H166134 0.078 5.088 2.780 1.0757 -0.0634 -1.3123 34875TIP3 H266135 12.129 5.171 2.830 1.5623 -0.8309 1.2360 34876TIP3 OH266136 2.112 5.149 2.182 -0.3084 0.6598 -0.6721 34876TIP3 H166137 2.097 5.153 2.088 -0.9165 0.0725 -0.6078 34876TIP3 H266138 2.079 5.233 2.215 0.4387 1.1088 -1.0417 34877TIP3 OH266139 6.222 8.472 9.038 0.1377 -1.1486 -0.0946 34877TIP3 H166140 6.198 8.456 8.946 1.4062 -1.5930 -0.3613 34877TIP3 H266141 6.159 8.420 9.088 0.0726 -1.7185 -0.7476 34878TIP3 OH266142 6.516 6.208 8.643 -0.9425 0.0227 -0.2603 34878TIP3 H166143 6.514 6.276 8.576 -0.4609 0.1806 -0.1192 34878TIP3 H266144 6.506 6.256 8.726 0.5764 0.0693 -0.0712 34879TIP3 OH266145 2.699 11.857 2.697 -0.4133 -0.5085 0.5128 34879TIP3 H166146 2.643 11.885 2.770 -0.6588 0.1074 0.0920 34879TIP3 H266147 2.646 11.871 2.619 0.5252 0.6537 0.0538 34880TIP3 OH266148 2.241 5.057 1.243 -0.4512 0.4423 0.0839 34880TIP3 H166149 2.266 5.029 1.332 -1.8822 1.1830 0.7593 34880TIP3 H266150 2.288 4.997 1.185 -0.6060 -0.9972 1.3782 34881TIP3 OH266151 3.942 5.402 9.148 -0.0549 -0.2169 0.0885 34881TIP3 H166152 3.860 5.422 9.193 1.2424 1.3254 1.9395 34881TIP3 H266153 4.009 5.446 9.201 2.2786 -3.5246 0.1448 34882TIP3 OH266154 2.185 10.826 1.355 0.6956 -0.1856 -0.4555 34882TIP3 H166155 2.146 10.898 1.405 -0.6532 -1.3285 0.2314 34882TIP3 H266156 2.239 10.779 1.418 -0.3082 -1.1172 -0.2551 34883TIP3 OH266157 0.569 1.046 8.858 -0.4293 -0.6718 0.0152 34883TIP3 H166158 0.530 1.124 8.817 -0.9683 -0.5037 0.8421 34883TIP3 H266159 0.495 0.989 8.876 -0.3890 -0.1218 2.1013 34884TIP3 OH266160 1.191 1.858 9.155 0.5234 -0.1852 -0.4633 34884TIP3 H166161 1.275 1.850 9.201 0.5356 0.6214 -0.3381 34884TIP3 H266162 1.214 1.855 9.063 0.7019 0.1055 -0.4296 34885TIP3 OH266163 2.746 11.999 1.050 0.0114 0.4873 -0.1530 34885TIP3 H166164 2.745 11.921 0.996 1.9590 0.1369 0.2502 34885TIP3 H266165 2.692 12.062 1.002 1.7048 0.2314 -2.5871 34886TIP3 OH266166 6.057 3.878 1.464 0.1135 0.7273 -0.3782 34886TIP3 H166167 6.023 3.875 1.553 1.6090 0.4080 0.2139 34886TIP3 H266168 6.047 3.789 1.430 -0.8511 0.9511 -0.6919 34887TIP3 OH266169 0.240 1.531 1.250 -0.1478 0.1750 0.1613 34887TIP3 H166170 0.186 1.600 1.211 -0.0980 -0.8444 -1.8186 34887TIP3 H266171 0.329 1.550 1.219 0.0833 -0.0392 0.6858 34888TIP3 OH266172 8.457 3.119 10.961 -0.8558 -0.5219 0.7424 34888TIP3 H166173 8.411 3.158 10.887 -1.3516 -0.1745 1.2223 34888TIP3 H266174 8.418 3.161 11.038 3.5776 3.7530 1.1815 34889TIP3 OH266175 7.286 3.035 2.559 0.1285 0.3580 -0.2396 34889TIP3 H166176 7.251 3.093 2.627 -0.8370 0.7020 -1.0099 34889TIP3 H266177 7.210 3.005 2.511 0.6885 -0.9727 -0.3399 34890TIP3 OH266178 10.943 10.713 2.046 0.4313 0.1915 0.5730 34890TIP3 H166179 10.997 10.707 1.967 -1.1741 0.9417 -0.6348 34890TIP3 H266180 10.859 10.675 2.021 -0.3288 1.0420 1.7170 34891TIP3 OH266181 3.961 7.120 1.250 -0.1353 0.5441 0.2024 34891TIP3 H166182 4.042 7.161 1.219 0.0143 0.4049 0.4049 34891TIP3 H266183 3.921 7.082 1.172 0.9547 -1.0670 0.3720 34892TIP3 OH266184 4.989 11.071 10.609 -0.2842 0.3090 -0.4545 34892TIP3 H166185 5.025 11.111 10.688 1.0655 -2.2455 0.3498 34892TIP3 H266186 4.909 11.028 10.639 0.5510 -1.1833 -0.2850 34893TIP3 OH266187 1.314 5.147 7.656 0.2685 0.3611 0.5179 34893TIP3 H166188 1.255 5.193 7.716 0.5787 1.1948 0.1953 34893TIP3 H266189 1.287 5.178 7.569 0.5972 0.0624 0.3118 34894TIP3 OH266190 6.299 5.745 10.744 0.3121 0.2211 0.1015 34894TIP3 H166191 6.341 5.744 10.658 -0.0654 0.0436 -0.0787 34894TIP3 H266192 6.343 5.816 10.791 0.0950 0.7246 -0.4503 34895TIP3 OH266193 3.019 9.241 8.457 0.1560 -0.2108 -0.4348 34895TIP3 H166194 2.973 9.221 8.538 -0.2066 0.7022 -0.4012 34895TIP3 H266195 2.961 9.302 8.411 0.9783 0.3467 -0.7466 34896TIP3 OH266196 0.163 4.879 2.881 0.0097 0.0156 0.1111 34896TIP3 H166197 0.176 4.862 2.974 -2.0365 -2.8007 0.0071 34896TIP3 H266198 0.209 4.962 2.865 0.5369 0.5321 3.5514 34897TIP3 OH266199 11.969 6.952 3.359 0.1038 -0.1140 -0.3534 34897TIP3 H166200 12.050 6.918 3.398 -0.3090 0.7118 1.3395 34897TIP3 H266201 11.900 6.896 3.395 -0.1417 -0.4308 -1.3037 34898TIP3 OH266202 11.460 4.944 9.225 0.2316 -0.7659 0.6051 34898TIP3 H166203 11.494 5.033 9.231 0.0081 -0.4741 -1.5314 34898TIP3 H266204 11.372 4.949 9.263 0.2526 -0.0944 0.5766 34899TIP3 OH266205 1.459 6.172 10.504 -0.2469 -0.5548 -0.4737 34899TIP3 H166206 1.469 6.080 10.529 -1.9640 -0.6563 -0.0687 34899TIP3 H266207 1.457 6.220 10.587 -2.1059 -0.4703 -0.5371 34900TIP3 OH266208 11.445 1.789 7.007 -1.1773 -1.0203 0.2468 34900TIP3 H166209 11.365 1.840 6.997 -0.9280 -0.2535 1.7670 34900TIP3 H266210 11.505 1.823 6.941 -1.8305 -1.0242 -0.3496 34901TIP3 OH266211 0.617 2.748 0.256 0.2763 0.4106 -0.6739 34901TIP3 H166212 0.567 2.802 0.194 -1.1628 -1.2189 -0.9914 34901TIP3 H266213 0.669 2.811 0.305 -1.8419 2.1930 -0.5539 34902TIP3 OH266214 8.651 9.401 9.448 0.8009 0.4266 -0.0054 34902TIP3 H166215 8.640 9.335 9.516 2.7167 0.5006 0.4087 34902TIP3 H266216 8.692 9.354 9.375 -0.5180 0.5260 -0.8559 34903TIP3 OH266217 9.607 8.946 0.071 0.2641 0.0255 -0.1858 34903TIP3 H166218 9.581 9.006 0.142 3.0526 0.9886 0.1587 34903TIP3 H266219 9.556 8.867 0.087 -1.0608 1.1025 1.3695 34904TIP3 OH266220 1.595 9.689 2.754 -0.2165 -0.1187 -0.1051 34904TIP3 H166221 1.644 9.728 2.681 -0.6211 1.1229 0.2703 34904TIP3 H266222 1.607 9.750 2.826 -1.8075 -0.1016 0.1768 34905TIP3 OH266223 6.661 4.323 7.715 -0.0686 0.2237 0.5403 34905TIP3 H166224 6.595 4.276 7.767 0.1358 -0.9800 -0.2366 34905TIP3 H266225 6.720 4.254 7.684 -0.0635 0.9158 -1.1002 34906TIP3 OH266226 3.127 3.514 2.284 -0.6789 -0.1312 0.0938 34906TIP3 H166227 3.184 3.452 2.238 0.4761 0.2018 1.0071 34906TIP3 H266228 3.073 3.553 2.216 0.2602 -0.4104 -0.8320 34907TIP3 OH266229 6.553 9.543 0.604 0.2827 -0.1577 -0.3980 34907TIP3 H166230 6.622 9.592 0.649 -2.1463 1.8825 1.4252 34907TIP3 H266231 6.561 9.570 0.512 1.6081 0.3579 -0.1535 34908TIP3 OH266232 5.282 2.862 10.868 -0.2083 -0.2737 0.5150 34908TIP3 H166233 5.344 2.790 10.877 -0.7200 -1.5801 -3.8431 34908TIP3 H266234 5.328 2.927 10.815 -1.2242 0.5768 0.6518 34909TIP3 OH266235 1.158 0.552 10.200 0.1872 -0.2494 -0.5927 34909TIP3 H166236 1.130 0.539 10.110 -0.4279 0.9070 -0.5854 34909TIP3 H266237 1.126 0.474 10.246 -0.9379 -0.0821 -1.0613 34910TIP3 OH266238 7.624 11.205 10.182 -0.4893 -0.5233 -0.2230 34910TIP3 H166239 7.695 11.188 10.119 0.0796 1.5485 -0.2115 34910TIP3 H266240 7.659 11.272 10.240 -1.9962 -0.4384 0.6435 34911TIP3 OH266241 8.822 6.222 11.059 0.0794 0.0215 0.0218 34911TIP3 H166242 8.746 6.242 0.045 0.6601 -0.3689 1.0249 34911TIP3 H266243 8.822 6.289 10.991 0.7546 2.1411 2.0000 34912TIP3 OH266244 2.744 9.711 3.284 0.0495 -0.1454 0.0601 34912TIP3 H166245 2.834 9.732 3.311 0.3981 -1.1857 -0.2329 34912TIP3 H266246 2.755 9.643 3.218 -0.9312 0.3143 -0.5887 34913TIP3 OH266247 7.859 11.022 0.783 -0.3390 0.3453 0.2203 34913TIP3 H166248 7.859 10.933 0.820 0.0138 1.5262 3.4291 34913TIP3 H266249 7.947 11.034 0.748 -0.1466 -0.3511 0.4426 34914TIP3 OH266250 6.444 10.906 7.818 -0.6089 -0.0682 -0.5157 34914TIP3 H166251 6.417 10.877 7.731 -1.0231 1.5920 -0.9759 34914TIP3 H266252 6.377 10.969 7.844 0.7166 1.1806 0.0138 34915TIP3 OH266253 8.599 10.131 0.424 0.9496 -0.4988 0.3124 34915TIP3 H166254 8.599 10.219 0.386 1.2249 -0.1491 1.1003 34915TIP3 H266255 8.656 10.138 0.501 0.4066 -1.1849 0.7918 34916TIP3 OH266256 2.890 3.311 1.615 -0.0486 0.5403 0.0587 34916TIP3 H166257 2.923 3.394 1.648 -1.5725 0.6831 1.3497 34916TIP3 H266258 2.840 3.274 1.688 1.3295 -1.9714 -0.1326 34917TIP3 OH266259 0.753 8.161 0.486 0.0821 -0.0137 -0.3265 34917TIP3 H166260 0.718 8.092 0.542 0.9093 -0.0582 0.1629 34917TIP3 H266261 0.834 8.188 0.530 0.5242 0.2552 -1.2809 34918TIP3 OH266262 10.092 1.175 0.250 -0.2013 0.6448 0.5978 34918TIP3 H166263 10.108 1.268 0.235 1.6090 0.3018 0.1113 34918TIP3 H266264 10.154 1.150 0.318 1.5203 -0.7915 -1.3442 34919TIP3 OH266265 10.427 6.677 1.230 -0.0586 0.6373 0.1700 34919TIP3 H166266 10.398 6.591 1.199 -1.6215 0.4115 2.0417 34919TIP3 H266267 10.460 6.661 1.319 1.6090 1.6741 -0.2246 34920TIP3 OH266268 0.826 6.889 9.404 0.0258 -0.0932 0.2040 34920TIP3 H166269 0.865 6.821 9.348 -1.6648 -1.3080 0.4328 34920TIP3 H266270 0.788 6.840 9.477 0.6471 1.3251 1.5147 34921TIP3 OH266271 6.117 3.765 8.235 0.0679 -0.0169 0.1333 34921TIP3 H166272 6.114 3.805 8.321 2.1924 2.4444 -0.8111 34921TIP3 H266273 6.178 3.692 8.245 -1.9876 -1.7022 1.3015 34922TIP3 OH266274 5.785 1.443 3.400 0.1302 0.1004 0.1314 34922TIP3 H166275 5.751 1.385 3.468 1.3820 -1.0449 -0.1637 34922TIP3 H266276 5.821 1.518 3.448 -0.9351 0.3602 0.5612 34923TIP3 OH266277 11.359 9.630 0.374 -0.8420 -0.6366 0.4349 34923TIP3 H166278 11.347 9.585 0.291 1.4431 -1.2156 0.3550 34923TIP3 H266279 11.291 9.593 0.431 -3.2681 0.6554 -1.3972 34924TIP3 OH266280 9.810 2.479 9.995 -0.0339 -1.1627 0.1099 34924TIP3 H166281 9.900 2.453 10.015 0.8408 0.6986 -1.0696 34924TIP3 H266282 9.755 2.414 10.038 1.9031 -3.2759 -0.4307 34925TIP3 OH266283 3.664 6.483 2.055 0.0051 0.4092 -0.2333 34925TIP3 H166284 3.727 6.470 1.984 -0.3245 -1.8320 -0.1878 34925TIP3 H266285 3.580 6.454 2.020 -0.1304 -0.9233 1.0691 34926TIP3 OH266286 7.469 1.991 2.904 -0.2818 0.2858 -0.0973 34926TIP3 H166287 7.434 1.943 2.979 -3.1987 -1.4100 -2.3310 34926TIP3 H266288 7.537 1.934 2.869 -1.0932 -0.4251 -0.5314 34927TIP3 OH266289 6.037 3.249 10.756 -0.5701 -0.6556 -0.0074 34927TIP3 H166290 6.044 3.225 10.849 -0.0546 -0.7671 -0.0730 34927TIP3 H266291 5.951 3.291 10.748 -0.8062 -1.0497 0.4318 34928TIP3 OH266292 5.612 9.351 3.211 0.2435 -0.6222 0.3642 34928TIP3 H166293 5.674 9.281 3.231 1.2850 0.2393 0.2647 34928TIP3 H266294 5.536 9.333 3.265 0.0363 -2.4332 -0.4714 34929TIP3 OH266295 4.399 7.751 2.330 -0.2145 -0.7718 0.2720 34929TIP3 H166296 4.370 7.821 2.271 -0.4402 -3.5603 -3.2657 34929TIP3 H266297 4.463 7.794 2.387 -0.4221 2.3463 -1.5616 34930TIP3 OH266298 7.901 7.612 0.940 -0.0150 0.3898 0.1357 34930TIP3 H166299 7.941 7.699 0.936 -2.3426 1.5030 -1.7727 34930TIP3 H266300 7.843 7.617 1.017 -0.1262 0.5162 0.0445 34931TIP3 OH266301 1.790 1.443 9.042 -0.5371 0.0329 0.9180 34931TIP3 H166302 1.816 1.359 9.080 -0.5460 -0.1443 0.5429 34931TIP3 H266303 1.859 1.463 8.978 -0.4318 0.4107 1.1497 34932TIP3 OH266304 7.569 2.577 3.499 -0.0009 -0.3469 1.2337 34932TIP3 H166305 7.525 2.609 3.578 0.5020 2.0504 0.6417 34932TIP3 H266306 7.558 2.648 3.436 1.6886 -1.1716 -0.0562 34933TIP3 OH266307 11.139 5.091 8.852 0.1422 -0.2774 -0.4917 34933TIP3 H166308 11.048 5.113 8.836 -0.0439 -0.3139 0.4205 34933TIP3 H266309 11.165 5.038 8.777 -0.9323 -1.2370 -0.2200 34934TIP3 OH266310 10.768 0.315 0.589 -0.0184 0.5081 0.2419 34934TIP3 H166311 10.765 0.391 0.646 0.0992 1.4111 -0.9293 34934TIP3 H266312 10.685 0.316 0.542 0.2110 0.2452 -0.1807 34935TIP3 OH266313 10.097 6.050 1.819 0.4376 0.7747 0.7946 34935TIP3 H166314 10.006 6.060 1.793 1.0511 2.0266 -1.1437 34935TIP3 H266315 10.094 6.009 1.905 -1.9400 0.9732 0.8595 34936TIP3 OH266316 3.642 2.164 8.390 0.6629 -0.1500 -0.2666 34936TIP3 H166317 3.720 2.112 8.409 0.6703 0.0920 0.3862 34936TIP3 H266318 3.572 2.120 8.440 0.4038 -0.3018 -0.7600 34937TIP3 OH266319 11.906 5.266 3.304 0.0499 -0.0492 -0.0536 34937TIP3 H166320 11.877 5.206 3.235 -0.0916 0.2201 -0.2331 34937TIP3 H266321 11.968 5.216 3.356 0.6327 -0.0644 -0.7469 34938TIP3 OH266322 9.075 9.844 2.466 0.3758 0.4299 0.0736 34938TIP3 H166323 9.013 9.893 2.412 -1.3492 -0.7891 0.8408 34938TIP3 H266324 9.086 9.761 2.421 1.9190 0.8320 -0.3269 34939TIP3 OH266325 1.757 5.573 9.140 -0.0197 0.2648 0.4865 34939TIP3 H166326 1.743 5.500 9.201 0.0102 -0.1289 0.0323 34939TIP3 H266327 1.700 5.554 9.066 -0.2532 0.8808 0.5062 34940TIP3 OH266328 1.634 9.979 0.342 -0.4717 0.7283 0.4209 34940TIP3 H166329 1.707 10.041 0.333 1.8099 -1.7336 0.6301 34940TIP3 H266330 1.587 9.985 0.259 -0.4122 2.7650 0.4862 34941TIP3 OH266331 4.358 7.602 0.789 0.0400 0.1390 -0.0862 34941TIP3 H166332 4.336 7.521 0.834 -2.4680 0.9291 0.2470 34941TIP3 H266333 4.365 7.667 0.859 0.0556 0.5901 -0.5042 34942TIP3 OH266334 12.116 11.132 0.560 -0.5759 0.5162 -0.5427 34942TIP3 H166335 12.131 11.040 0.542 -1.0066 0.4121 -0.3647 34942TIP3 H266336 12.124 11.140 0.655 -1.2782 0.5252 -0.4810 34943TIP3 OH266337 12.055 8.201 0.565 -0.3170 0.3816 0.3623 34943TIP3 H166338 12.039 8.255 0.642 -0.3654 0.3274 0.3903 34943TIP3 H266339 12.060 8.111 0.598 0.9468 0.4727 0.4789 34944TIP3 OH266340 7.639 7.028 5.411 -0.5926 0.7655 -0.1066 34944TIP3 H166341 7.644 6.969 5.486 1.0629 -0.3094 -1.0033 34944TIP3 H266342 7.545 7.041 5.397 -0.9778 -0.6606 0.8806 34945TIP3 OH266343 5.487 5.547 2.440 -0.4676 0.0043 0.5217 34945TIP3 H166344 5.448 5.499 2.514 1.1888 -2.5865 -0.1279 34945TIP3 H266345 5.577 5.515 2.437 -0.1795 0.8986 -1.9515 34946TIP3 OH266346 0.862 2.220 0.563 -0.1007 -0.2413 -0.4683 34946TIP3 H166347 0.786 2.273 0.538 0.4842 -0.5713 -3.3623 34946TIP3 H266348 0.832 2.129 0.554 0.2757 -0.3810 -0.3478 34947TIP3 OH266349 1.970 0.565 3.545 0.3049 -0.0870 0.4825 34947TIP3 H166350 2.034 0.499 3.517 0.3601 0.0045 0.3974 34947TIP3 H266351 1.922 0.521 3.616 0.9029 0.0808 1.0001 34948TIP3 OH266352 11.342 1.242 10.144 -0.0837 0.1544 0.1391 34948TIP3 H166353 11.413 1.304 10.163 1.3165 -2.0892 3.2836 34948TIP3 H266354 11.307 1.269 10.060 3.7429 2.1370 -1.0228 34949TIP3 OH266355 5.898 0.176 2.404 -0.4350 -0.0027 1.0986 34949TIP3 H166356 5.955 0.234 2.354 0.8328 0.5502 3.0577 34949TIP3 H266357 5.813 0.220 2.404 0.2717 1.4474 1.7754 34950TIP3 OH266358 8.015 1.233 10.287 -0.0415 -0.1567 -0.7073 34950TIP3 H166359 7.957 1.238 10.212 1.4060 0.7693 -1.8189 34950TIP3 H266360 7.980 1.161 10.340 -3.0190 1.2319 -0.5621 34951TIP3 OH266361 3.388 10.642 9.745 0.1857 0.1496 -0.3630 34951TIP3 H166362 3.321 10.586 9.706 -0.3118 0.5138 -0.0483 34951TIP3 H266363 3.398 10.608 9.834 -0.2938 0.6959 -0.0907 34952TIP3 OH266364 2.214 5.958 10.619 -0.2350 -0.2533 -0.1821 34952TIP3 H166365 2.222 5.990 10.709 1.9386 1.5266 -0.9133 34952TIP3 H266366 2.121 5.969 10.598 -1.0191 -1.6605 2.0958 34953TIP3 OH266367 11.562 8.234 0.721 0.7082 0.0851 -0.5268 34953TIP3 H166368 11.476 8.244 0.680 0.2294 1.6398 0.7427 34953TIP3 H266369 11.568 8.141 0.741 -2.2063 0.3258 2.3744 34954TIP3 OH266370 5.865 8.773 9.418 0.6563 -0.0021 0.4455 34954TIP3 H166371 5.910 8.810 9.341 0.2636 -0.1686 0.1328 34954TIP3 H266372 5.779 8.814 9.418 -0.4335 -2.0805 -0.8797 34955TIP3 OH266373 0.397 3.848 6.900 -0.3464 -0.0385 0.2268 34955TIP3 H166374 0.359 3.769 6.862 -0.4426 1.1970 -2.4942 34955TIP3 H266375 0.469 3.870 6.841 -0.1472 1.7389 1.0810 34956TIP3 OH266376 4.440 7.413 7.463 -1.0943 0.1020 -0.3280 34956TIP3 H166377 4.492 7.487 7.430 -1.5179 0.7244 0.3502 34956TIP3 H266378 4.371 7.401 7.398 -0.7744 0.0224 -0.6567 34957TIP3 OH266379 1.524 11.627 0.374 0.2418 0.0493 -0.3660 34957TIP3 H166380 1.533 11.540 0.414 -0.2178 0.2876 0.2872 34957TIP3 H266381 1.484 11.611 0.289 2.2274 -0.5686 -1.2392 34958TIP3 OH266382 5.147 1.928 0.199 0.0047 0.1027 0.4622 34958TIP3 H166383 5.111 1.934 0.287 1.1164 -3.0860 1.2596 34958TIP3 H266384 5.077 1.890 0.146 0.6282 -1.9295 1.0068 34959TIP3 OH266385 11.420 11.546 8.431 -0.3193 -0.6750 0.3447 34959TIP3 H166386 11.372 11.494 8.366 3.4537 -0.9395 -2.6400 34959TIP3 H266387 11.468 11.481 8.483 0.5263 -0.3667 -0.0271 34960TIP3 OH266388 2.819 12.117 8.427 -0.0037 -0.5459 0.2554 34960TIP3 H166389 2.767 0.012 8.377 -2.2760 -2.5872 -0.1713 34960TIP3 H266390 2.909 12.150 8.423 -0.5365 0.8340 -2.8099 34961TIP3 OH266391 2.852 9.326 1.957 0.9539 0.1319 0.5719 34961TIP3 H166392 2.921 9.274 1.999 1.2531 -0.2669 -0.3912 34961TIP3 H266393 2.887 9.347 1.871 -1.1985 -2.4951 -1.0938 34962TIP3 OH266394 3.892 10.888 10.217 0.0547 -0.2389 0.1402 34962TIP3 H166395 3.899 10.958 10.152 -0.8152 1.1792 1.4827 34962TIP3 H266396 3.947 10.818 10.183 -0.7861 0.2130 -2.3769 34963TIP3 OH266397 10.426 5.607 2.525 0.1996 0.2006 0.3953 34963TIP3 H166398 10.410 5.699 2.547 -0.6737 -0.0411 0.7995 34963TIP3 H266399 10.454 5.610 2.433 -1.5043 0.7394 -0.1555 34964TIP3 OH266400 10.796 4.451 10.818 -0.1246 -0.1788 0.1711 34964TIP3 H166401 10.731 4.417 10.879 -0.3227 -0.0380 0.0360 34964TIP3 H266402 10.877 4.406 10.844 0.0960 0.8606 1.4006 34965TIP3 OH266403 8.659 1.523 10.742 -0.0198 0.0575 -0.7194 34965TIP3 H166404 8.587 1.539 10.681 -1.9071 1.5878 1.7146 34965TIP3 H266405 8.675 1.608 10.784 1.7406 -0.7376 0.3289 34966TIP3 OH266406 8.117 11.026 9.897 0.3174 0.2354 0.2029 34966TIP3 H166407 8.124 10.934 9.872 3.2437 0.9537 -2.2720 34966TIP3 H266408 8.179 11.036 9.969 -1.5394 -0.0299 1.9398 34967TIP3 OH266409 11.222 8.720 8.467 -0.3435 -0.1089 0.3727 34967TIP3 H166410 11.203 8.799 8.517 -0.0215 -1.3839 2.6755 34967TIP3 H266411 11.142 8.668 8.474 0.4698 -1.2686 1.5877 34968TIP3 OH266412 10.754 11.846 9.829 -0.6583 0.3737 -0.5742 34968TIP3 H166413 10.755 11.939 9.852 1.9587 0.6084 -1.3256 34968TIP3 H266414 10.753 11.844 9.734 -0.9606 -0.3969 -0.5668 34969TIP3 OH266415 4.609 10.529 0.770 0.0948 0.3783 0.0886 34969TIP3 H166416 4.702 10.546 0.789 0.7461 -1.8821 -0.7535 34969TIP3 H266417 4.571 10.508 0.855 0.4415 0.9871 0.3977 34970TIP3 OH266418 3.362 5.644 0.593 0.1962 -0.3050 0.8761 34970TIP3 H166419 3.381 5.699 0.517 -0.4951 -0.4077 0.6161 34970TIP3 H266420 3.377 5.555 0.562 -0.9117 -0.4076 0.5820 34971TIP3 OH266421 1.681 10.772 1.221 0.0329 -0.2246 0.2097 34971TIP3 H166422 1.761 10.765 1.273 -0.0872 -1.3639 0.2643 34971TIP3 H266423 1.619 10.713 1.263 -1.1741 1.3391 0.7329 34972TIP3 OH266424 6.178 4.284 10.187 0.6216 0.2855 -0.1800 34972TIP3 H166425 6.150 4.302 10.277 0.0398 -0.4380 -0.2120 34972TIP3 H266426 6.101 4.300 10.133 1.2786 1.8346 -0.6994 34973TIP3 OH266427 11.430 7.736 8.832 -0.2141 0.7408 0.4098 34973TIP3 H166428 11.519 7.729 8.869 -0.3409 1.4490 0.8672 34973TIP3 H266429 11.373 7.741 8.909 -0.7608 -0.7406 0.1390 34974TIP3 OH266430 3.279 8.461 9.993 -0.3744 0.3128 0.4855 34974TIP3 H166431 3.210 8.404 10.026 1.7081 -0.4381 4.1395 34974TIP3 H266432 3.238 8.547 9.983 -2.7087 -0.9213 -1.6293 34975TIP3 OH266433 5.566 2.494 9.118 0.6389 -0.0710 0.0996 34975TIP3 H166434 5.539 2.570 9.169 -1.5280 -1.2625 0.8557 34975TIP3 H266435 5.581 2.425 9.182 1.9145 -0.4958 -0.6178 34976TIP3 OH266436 6.865 3.827 2.526 0.5357 0.7213 -0.0421 34976TIP3 H166437 6.911 3.800 2.605 0.6933 0.4745 -0.2156 34976TIP3 H266438 6.808 3.753 2.504 -3.0731 2.4985 2.4449 34977TIP3 OH266439 9.399 11.393 8.417 -0.6811 -0.8027 0.6812 34977TIP3 H166440 9.470 11.424 8.362 -0.6407 2.4301 2.2796 34977TIP3 H266441 9.442 11.340 8.484 0.0632 -0.0862 0.7930 34978TIP3 OH266442 10.568 5.958 9.344 -0.7715 -0.2901 -0.4013 34978TIP3 H166443 10.613 6.026 9.393 -2.2718 -1.1467 2.3723 34978TIP3 H266444 10.630 5.886 9.339 -0.2321 0.1909 -0.7470 34979TIP3 OH266445 4.171 5.379 0.212 0.1566 -0.1458 -0.3567 34979TIP3 H166446 4.126 5.401 0.293 0.4682 -1.5056 0.2073 34979TIP3 H266447 4.194 5.464 0.174 -1.4413 0.5621 0.1301 34980TIP3 OH266448 3.659 9.620 8.946 0.5537 -0.0686 0.3951 34980TIP3 H166449 3.624 9.663 9.024 0.4252 2.1625 -0.8088 34980TIP3 H266450 3.699 9.540 8.979 0.2583 0.6514 2.7004 34981TIP3 OH266451 9.975 5.903 1.480 0.1926 0.1592 -0.2246 34981TIP3 H166452 9.953 5.983 1.433 -0.1898 -0.9584 -2.0585 34981TIP3 H266453 9.901 5.888 1.539 -0.9961 -0.1864 -1.7429 34982TIP3 OH266454 6.886 1.707 0.603 -0.2255 0.5823 -0.5836 34982TIP3 H166455 6.915 1.653 0.529 -1.9444 1.1182 -1.6886 34982TIP3 H266456 6.798 1.735 0.580 -0.9761 0.4751 1.8432 34983TIP3 OH266457 5.509 7.836 2.622 -0.0365 -0.1072 0.2614 34983TIP3 H166458 5.530 7.919 2.665 -0.3904 -1.0977 2.5098 34983TIP3 H266459 5.589 7.810 2.577 0.2050 1.2161 -0.1178 34984TIP3 OH266460 6.478 8.660 0.999 -0.2403 -1.2591 0.3606 34984TIP3 H166461 6.561 8.686 0.958 -1.0498 1.5951 0.2942 34984TIP3 H266462 6.493 8.673 1.092 -0.8413 0.2109 0.2817 34985TIP3 OH266463 3.252 7.530 7.512 -0.1285 0.0719 -0.5525 34985TIP3 H166464 3.201 7.520 7.431 -1.0652 -3.1672 0.3036 34985TIP3 H266465 3.301 7.449 7.519 1.6168 1.2033 1.0839 34986TIP3 OH266466 4.816 3.884 2.781 -0.1045 0.1481 0.4079 34986TIP3 H166467 4.741 3.927 2.823 0.4658 0.1315 1.4449 34986TIP3 H266468 4.838 3.811 2.837 0.7565 0.2032 0.1629 34987TIP3 OH266469 5.618 2.883 9.220 0.6153 -0.0901 -0.3624 34987TIP3 H166470 5.610 2.810 9.283 0.0513 0.7354 0.5478 34987TIP3 H266471 5.630 2.960 9.275 -0.7624 0.7773 -1.2390 34988TIP3 OH266472 0.915 6.316 9.612 0.1217 0.5636 -0.0663 34988TIP3 H166473 0.957 6.245 9.563 -1.5013 -0.2089 -0.4055 34988TIP3 H266474 0.979 6.340 9.679 0.8189 -1.0502 -0.1094 34989TIP3 OH266475 5.002 0.386 8.395 0.1702 0.3579 0.4993 34989TIP3 H166476 4.938 0.378 8.466 1.8669 -0.2502 2.0308 34989TIP3 H266477 4.971 0.324 8.328 -1.2195 0.6136 0.8782 34990TIP3 OH266478 9.140 6.839 10.944 0.0691 -0.3363 0.2481 34990TIP3 H166479 9.114 6.872 10.858 0.9364 -1.8749 -0.6387 34990TIP3 H266480 9.085 6.761 10.958 -0.4968 0.2342 1.3829 34991TIP3 OH266481 2.923 1.660 8.761 0.1437 0.0847 -0.2456 34991TIP3 H166482 2.999 1.622 8.716 0.0919 1.7383 -1.8426 34991TIP3 H266483 2.941 1.754 8.762 -1.1572 0.3419 0.7878 34992TIP3 OH266484 1.616 8.928 10.878 0.1761 0.1237 0.2160 34992TIP3 H166485 1.636 8.931 10.972 -0.4402 3.4429 0.3782 34992TIP3 H266486 1.527 8.892 10.874 -1.3275 3.2990 1.4086 34993TIP3 OH266487 6.491 9.797 8.520 0.1372 0.3585 0.5744 34993TIP3 H166488 6.584 9.787 8.500 -0.3218 1.0920 -2.4295 34993TIP3 H266489 6.471 9.888 8.501 -1.0701 0.4039 1.8903 34994TIP3 OH266490 6.417 10.946 0.006 0.2534 0.1036 -0.4537 34994TIP3 H166491 6.398 11.028 11.029 0.0484 0.2793 -0.0551 34994TIP3 H266492 6.353 10.943 0.077 1.5817 0.6187 0.8140 34995TIP3 OH266493 9.338 4.393 1.905 0.5454 0.1636 -0.5958 34995TIP3 H166494 9.417 4.344 1.880 0.7563 0.2999 -0.1945 34995TIP3 H266495 9.283 4.390 1.826 0.7051 -0.4213 -0.6903 34996TIP3 OH266496 10.494 4.206 9.178 0.3048 0.1183 0.0499 34996TIP3 H166497 10.447 4.193 9.261 1.0268 1.0720 0.6315 34996TIP3 H266498 10.536 4.292 9.188 -1.3186 1.2567 -2.1398 34997TIP3 OH266499 9.967 1.505 2.516 -0.1551 0.0660 -0.6067 34997TIP3 H166500 9.932 1.445 2.451 1.5867 -0.5677 -1.0283 34997TIP3 H266501 10.059 1.516 2.492 -0.0535 1.7239 0.3556 34998TIP3 OH266502 5.039 1.248 9.955 -0.0048 -0.5141 0.7259 34998TIP3 H166503 5.026 1.323 10.013 -0.5575 -0.0944 0.0632 34998TIP3 H266504 4.953 1.207 9.948 -0.1195 -0.1113 -0.4103 34999TIP3 OH266505 11.160 6.442 7.736 0.3078 -0.1601 0.2924 34999TIP3 H166506 11.251 6.468 7.743 0.2296 0.2457 -0.1823 34999TIP3 H266507 11.142 6.441 7.642 -0.0046 -0.8321 0.3520 35000TIP3 OH266508 0.039 8.079 8.096 -0.2913 -0.8226 -0.2266 35000TIP3 H166509 0.075 8.070 8.008 -0.1976 3.0167 -0.7311 35000TIP3 H266510 12.146 8.005 8.105 0.2367 -1.7450 -3.1723 35001TIP3 OH266511 11.509 5.918 7.483 0.0447 0.3265 0.1985 35001TIP3 H166512 11.467 5.935 7.399 0.8398 2.2068 0.1203 35001TIP3 H266513 11.601 5.942 7.469 0.0133 1.6519 1.8310 35002TIP3 OH266514 3.439 5.152 10.832 0.4391 0.1756 0.6401 35002TIP3 H166515 3.513 5.091 10.828 0.0146 -0.3650 0.8455 35002TIP3 H266516 3.400 5.136 10.918 -0.0040 0.3437 0.4689 35003TIP3 OH266517 10.355 5.175 8.201 0.6266 0.2910 0.0552 35003TIP3 H166518 10.396 5.192 8.116 -1.8394 -1.7897 -1.7340 35003TIP3 H266519 10.394 5.093 8.231 -0.3099 -0.3461 -0.4058 35004TIP3 OH266520 7.269 7.842 10.932 0.2841 0.4522 0.4797 35004TIP3 H166521 7.205 7.877 10.870 -1.1889 2.0392 2.7234 35004TIP3 H266522 7.349 7.892 10.914 -0.7680 2.5635 1.2408 35005TIP3 OH266523 1.338 8.708 2.122 -0.0587 -0.1689 -0.1193 35005TIP3 H166524 1.338 8.623 2.165 1.9911 1.4177 3.4204 35005TIP3 H266525 1.404 8.700 2.053 2.6758 -0.6300 2.3724 35006TIP3 OH266526 0.710 5.572 8.063 -0.0456 0.1364 0.3418 35006TIP3 H166527 0.662 5.633 8.119 1.0631 0.4183 1.0148 35006TIP3 H266528 0.642 5.531 8.009 -1.1439 -0.0028 1.7522 35007TIP3 OH266529 10.215 3.793 9.565 -0.3850 -0.6254 -0.4987 35007TIP3 H166530 10.303 3.808 9.598 -0.8098 1.0122 -0.0278 35007TIP3 H266531 10.163 3.768 9.642 -1.0563 1.7997 -0.0841 35008TIP3 OH266532 7.252 9.115 0.263 -0.3259 -0.4506 -0.2317 35008TIP3 H166533 7.225 9.185 0.204 2.8918 0.2855 -1.0198 35008TIP3 H266534 7.210 9.136 0.347 1.6272 3.3427 -0.0084 35009TIP3 OH266535 3.769 1.619 1.758 0.6233 0.3488 -0.1270 35009TIP3 H166536 3.716 1.541 1.741 0.0894 0.3928 1.1738 35009TIP3 H266537 3.797 1.609 1.849 1.4868 1.1407 -0.2869 35010TIP3 OH266538 0.799 9.497 7.592 0.0512 -0.2301 0.2375 35010TIP3 H166539 0.730 9.517 7.529 -0.5432 -1.2295 0.5517 35010TIP3 H266540 0.864 9.565 7.578 -0.8131 0.5059 -0.3384 35011TIP3 OH266541 9.534 3.561 0.981 -0.3736 -0.5707 0.1944 35011TIP3 H166542 9.560 3.475 0.949 0.0276 -0.0735 -0.8760 35011TIP3 H266543 9.445 3.572 0.947 0.1035 0.0154 -0.9320 35012TIP3 OH266544 4.141 0.375 1.556 -0.0864 0.3803 -0.6678 35012TIP3 H166545 4.206 0.395 1.489 -0.0363 1.2780 -0.3592 35012TIP3 H266546 4.191 0.328 1.624 -0.0530 -0.1515 -1.0478 35013TIP3 OH266547 10.871 4.954 1.809 -0.0706 -0.3511 -0.3006 35013TIP3 H166548 10.950 4.899 1.805 0.0558 -0.1073 -1.6236 35013TIP3 H266549 10.838 4.956 1.719 -0.2190 1.5322 -0.2503 35014TIP3 OH266550 5.435 8.622 0.554 -0.0640 0.3386 0.0484 35014TIP3 H166551 5.359 8.603 0.609 -0.1704 1.8022 0.4520 35014TIP3 H266552 5.410 8.593 0.466 -0.4456 -0.6866 0.4854 35015TIP3 OH266553 4.945 5.745 1.014 -0.4467 -0.3450 0.0174 35015TIP3 H166554 4.881 5.756 1.084 0.7457 2.3612 0.8233 35015TIP3 H266555 4.913 5.800 0.943 0.6139 0.5096 0.1823 35016TIP3 OH266556 6.182 8.108 10.263 -0.6948 -0.1213 0.2369 35016TIP3 H166557 6.145 8.158 10.191 -1.5881 -1.5162 -0.3039 35016TIP3 H266558 6.137 8.142 10.341 0.5070 1.6170 0.2386 35017TIP3 OH266559 11.881 9.549 1.667 -0.3806 -0.4498 -0.1629 35017TIP3 H166560 11.943 9.620 1.651 -0.8410 -0.1468 -0.6514 35017TIP3 H266561 11.881 9.538 1.762 -0.6641 0.5464 -0.0335 35018TIP3 OH266562 5.993 9.461 0.445 -0.2497 -0.1292 0.7631 35018TIP3 H166563 6.074 9.509 0.428 -0.7502 0.2596 -0.7320 35018TIP3 H266564 5.991 9.449 0.539 0.0751 2.5808 1.2093 35019TIP3 OH266565 2.827 2.984 0.421 0.3199 -0.3752 -0.1501 35019TIP3 H166566 2.751 3.038 0.444 0.9005 2.1564 -3.3635 35019TIP3 H266567 2.857 2.949 0.505 -1.2137 2.8837 2.0026 35020TIP3 OH266568 3.130 1.469 2.827 0.0693 0.0661 -0.6990 35020TIP3 H166569 3.104 1.556 2.797 -1.9007 0.5287 1.9805 35020TIP3 H266570 3.194 1.485 2.897 -2.5233 -0.3102 1.9595 35021TIP3 OH266571 9.235 5.375 10.862 0.0516 0.4152 0.1400 35021TIP3 H166572 9.265 5.420 10.783 0.1566 -0.3866 -0.2932 35021TIP3 H266573 9.258 5.283 10.847 -0.2463 0.1972 0.9560 35022TIP3 OH266574 2.707 6.556 0.243 -0.5971 0.0470 0.2508 35022TIP3 H166575 2.760 6.599 0.176 -0.8034 0.3461 0.2780 35022TIP3 H266576 2.619 6.553 0.205 -0.7858 0.5199 0.6439 35023TIP3 OH266577 12.123 5.162 8.763 -0.3386 0.0909 0.6911 35023TIP3 H166578 12.090 5.187 8.849 -1.3287 -1.7564 0.8994 35023TIP3 H266579 0.009 5.085 8.779 -1.0583 -0.6697 -0.3932 35024TIP3 OH266580 6.853 9.899 3.024 -0.3532 -0.0802 -0.5032 35024TIP3 H166581 6.918 9.901 2.954 0.4727 1.6329 0.2554 35024TIP3 H266582 6.832 9.991 3.040 1.1164 -0.1903 2.9324 35025TIP3 OH266583 6.134 5.288 0.019 0.3793 -0.4456 0.4556 35025TIP3 H166584 6.149 5.380 0.043 1.8934 -0.3528 -0.7280 35025TIP3 H266585 6.221 5.253 0.001 -0.3811 -1.4095 -1.5971 35026TIP3 OH266586 2.319 4.498 0.595 0.2489 0.0405 -0.0054 35026TIP3 H166587 2.279 4.432 0.652 0.6253 0.0513 0.2728 35026TIP3 H266588 2.413 4.491 0.612 0.3658 0.0546 -0.6143 35027TIP3 OH266589 10.171 0.691 10.603 0.0842 -0.3111 -0.3729 35027TIP3 H166590 10.102 0.645 10.652 -0.6937 0.1100 -1.0469 35027TIP3 H266591 10.184 0.638 10.525 1.1200 -0.8243 0.1302 35028TIP3 OH266592 6.881 11.000 8.129 0.2084 -0.5045 0.2962 35028TIP3 H166593 6.922 11.054 8.196 1.0098 -1.2516 0.4175 35028TIP3 H266594 6.915 11.033 8.046 0.5261 -0.6768 0.3572 35029TIP3 OH266595 1.068 9.026 9.020 -0.6564 0.3495 -0.2144 35029TIP3 H166596 1.140 9.032 9.083 -0.6667 -1.5882 0.0442 35029TIP3 H266597 0.996 8.985 9.069 -0.8423 -0.6935 -1.3038 35030TIP3 OH266598 6.979 4.881 8.822 -0.0271 -0.1978 -0.5508 35030TIP3 H166599 6.982 4.917 8.733 1.8184 0.1370 -0.3979 35030TIP3 H266600 6.954 4.790 8.810 0.6270 -0.2685 -1.4753 35031TIP3 OH266601 9.461 2.851 0.785 -0.0713 0.3614 0.2128 35031TIP3 H166602 9.524 2.923 0.787 0.2312 0.1212 -0.4568 35031TIP3 H266603 9.456 2.825 0.693 -0.7060 -0.0138 0.3445 35032TIP3 OH266604 8.420 9.799 1.083 -0.2265 0.1113 0.3534 35032TIP3 H166605 8.425 9.888 1.048 2.4243 0.3921 1.2255 35032TIP3 H266606 8.469 9.746 1.020 -1.1859 -0.6265 0.2087 35033TIP3 OH266607 9.761 8.637 9.476 0.7048 -0.1717 0.5788 35033TIP3 H166608 9.775 8.724 9.514 -1.6468 0.3564 0.3815 35033TIP3 H266609 9.841 8.621 9.425 0.6199 2.5942 -0.6635 35034TIP3 OH266610 7.276 9.410 2.154 0.3041 -0.8983 0.2041 35034TIP3 H166611 7.265 9.475 2.084 2.3113 0.5582 1.1109 35034TIP3 H266612 7.342 9.350 2.120 -1.7830 -2.7708 -0.7618 35035TIP3 OH266613 10.306 11.643 2.888 0.7200 0.1991 -0.3944 35035TIP3 H166614 10.390 11.662 2.845 0.4705 4.4568 0.5441 35035TIP3 H266615 10.328 11.578 2.955 3.1100 0.5528 -0.7269 35036TIP3 OH266616 0.156 8.847 2.376 -0.8009 0.3924 -0.0169 35036TIP3 H166617 0.164 8.754 2.396 -0.3067 0.4047 -0.1400 35036TIP3 H266618 0.110 8.884 2.452 0.0374 0.2468 0.5694 35037TIP3 OH266619 8.478 1.894 7.588 0.0392 -0.1117 -0.4001 35037TIP3 H166620 8.423 1.816 7.589 2.0926 -1.6398 0.0719 35037TIP3 H266621 8.551 1.872 7.532 1.6702 0.7130 1.2882 35038TIP3 OH266622 12.043 2.556 8.674 0.4015 0.0303 -0.0902 35038TIP3 H166623 11.986 2.548 8.597 -0.5775 1.8110 0.3967 35038TIP3 H266624 12.086 2.640 8.663 2.0125 -0.7200 0.2138 35039TIP3 OH266625 9.620 2.630 1.796 0.3631 -0.1493 -0.5277 35039TIP3 H166626 9.595 2.639 1.888 -1.2460 -2.1689 -0.7060 35039TIP3 H266627 9.565 2.693 1.750 -0.9340 -1.1353 -0.3795 35040TIP3 OH266628 0.495 9.373 10.707 -0.3318 -0.4279 -0.4973 35040TIP3 H166629 0.544 9.314 10.650 -0.7475 -2.0394 0.7492 35040TIP3 H266630 0.407 9.376 10.669 -1.1901 -3.0947 1.0592 35041TIP3 OH266631 8.561 1.234 3.430 0.4561 0.1747 -0.1826 35041TIP3 H166632 8.468 1.247 3.414 0.2207 0.5522 1.3223 35041TIP3 H266633 8.602 1.242 3.343 -0.9457 -0.5303 -0.9393 35042TIP3 OH266634 10.897 7.881 9.503 -0.5584 0.1224 0.5001 35042TIP3 H166635 10.900 7.922 9.589 -1.7709 1.3836 -0.0230 35042TIP3 H266636 10.927 7.949 9.443 -0.7215 -0.3958 -0.1784 35043TIP3 OH266637 4.746 10.981 0.990 0.1416 -0.7730 0.1416 35043TIP3 H166638 4.727 10.962 1.082 1.1771 0.5482 0.6621 35043TIP3 H266639 4.756 11.076 0.986 1.2470 -0.9021 -1.0932 35044TIP3 OH266640 7.868 8.385 9.166 0.6704 0.0483 -0.1877 35044TIP3 H166641 7.913 8.364 9.084 0.0400 0.6219 -0.6969 35044TIP3 H266642 7.865 8.303 9.214 2.0212 -0.0683 -0.2517 35045TIP3 OH266643 10.726 0.731 0.483 -0.1418 0.6338 -0.4128 35045TIP3 H166644 10.806 0.756 0.531 -0.4035 -0.7015 0.7870 35045TIP3 H266645 10.661 0.796 0.510 -0.7469 -1.0240 2.4604 35046TIP3 OH266646 8.850 10.900 10.839 0.0714 -0.1863 0.4460 35046TIP3 H166647 8.783 10.939 10.895 -0.6548 -0.8696 0.0754 35046TIP3 H266648 8.830 10.806 10.839 -0.1759 -0.1645 -1.2250 35047TIP3 OH266649 3.058 11.338 0.959 0.0206 0.2994 -0.1547 35047TIP3 H166650 3.115 11.274 1.003 0.3013 -0.1219 -1.0974 35047TIP3 H266651 3.014 11.384 1.031 -0.5143 -1.2472 0.5545 35048TIP3 OH266652 2.780 11.831 3.549 -0.4646 0.2401 0.1720 35048TIP3 H166653 2.819 11.772 3.484 -0.6984 0.6691 -0.3603 35048TIP3 H266654 2.811 11.797 3.633 -0.2323 -0.3728 -0.1544 35049TIP3 OH266655 2.556 12.058 8.554 0.4839 0.1530 -0.2878 35049TIP3 H166656 2.518 11.973 8.531 -0.2890 0.1910 0.7676 35049TIP3 H266657 2.634 12.066 8.498 2.9359 -3.0299 2.2770 35050TIP3 OH266658 9.666 7.938 10.369 0.4089 -0.1596 0.5825 35050TIP3 H166659 9.693 7.849 10.346 -1.8942 -1.5145 2.6912 35050TIP3 H266660 9.697 7.950 10.459 1.2970 1.4955 0.1007 35051TIP3 OH266661 4.656 7.564 2.600 -1.0598 0.0968 -0.4477 35051TIP3 H166662 4.619 7.505 2.534 0.5340 -0.6081 -0.7624 35051TIP3 H266663 4.742 7.527 2.619 -0.4710 1.7153 0.1800 35052TIP3 OH266664 1.669 8.925 10.165 -0.1454 -0.1664 -0.1755 35052TIP3 H166665 1.726 8.961 10.098 2.3341 0.1665 1.9343 35052TIP3 H266666 1.693 8.833 10.171 0.0687 -0.0697 0.6006 35053TIP3 OH266667 7.950 2.747 3.225 0.7007 -0.2134 0.1311 35053TIP3 H166668 7.923 2.675 3.169 0.4031 1.0752 -1.4520 35053TIP3 H266669 8.039 2.725 3.251 0.7284 -0.9899 -0.5752 35054TIP3 OH266670 4.252 1.556 8.268 0.3886 0.1063 0.3039 35054TIP3 H166671 4.240 1.619 8.339 1.5312 0.9536 -0.2204 35054TIP3 H266672 4.227 1.604 8.189 0.5469 -0.3436 -0.0224 35055TIP3 OH266673 1.447 2.982 3.203 -0.4662 -0.6430 0.5710 35055TIP3 H166674 1.495 3.061 3.226 0.0554 -1.1672 1.3820 35055TIP3 H266675 1.513 2.912 3.209 -1.2119 -1.3131 1.2335 35056TIP3 OH266676 2.354 10.730 3.444 0.2631 -0.2338 0.8646 35056TIP3 H166677 2.362 10.820 3.475 1.0544 -0.1345 0.4135 35056TIP3 H266678 2.444 10.705 3.420 -0.1879 -0.5639 -0.5827 35057TIP3 OH266679 4.332 6.620 10.722 -0.7139 0.1204 -0.5195 35057TIP3 H166680 4.363 6.656 10.639 2.7188 -0.6284 0.2757 35057TIP3 H266681 4.352 6.527 10.718 -1.7965 -0.1976 0.6467 35058TIP3 OH266682 11.959 2.153 0.405 -0.0120 0.5379 -1.1700 35058TIP3 H166683 11.997 2.237 0.379 0.3359 1.7125 2.4945 35058TIP3 H266684 11.866 2.162 0.385 -0.6109 3.2779 1.9270 35059TIP3 OH266685 0.081 0.465 0.010 -0.8829 -0.1521 -0.2782 35059TIP3 H166686 0.147 0.397 11.063 -2.1818 -1.4727 -0.2715 35059TIP3 H266687 0.103 0.502 0.095 1.0203 0.8451 -1.1665 35060TIP3 OH266688 2.444 4.795 3.005 0.0076 -0.0844 -0.3376 35060TIP3 H166689 2.356 4.758 3.005 0.1196 -0.4145 0.8186 35060TIP3 H266690 2.429 4.890 3.005 -0.3357 -0.1368 -0.7849 35061TIP3 OH266691 1.521 7.926 8.257 -0.4352 0.0519 0.0981 35061TIP3 H166692 1.575 7.910 8.180 1.3163 -0.1463 1.3072 35061TIP3 H266693 1.453 7.858 8.253 -0.1656 -0.1641 -1.0680 35062TIP3 OH266694 9.004 6.311 9.545 0.0139 -0.1755 -0.6379 35062TIP3 H166695 9.075 6.338 9.488 -1.0557 0.3061 -1.7728 35062TIP3 H266696 8.934 6.374 9.529 -0.1451 0.3117 1.6145 35063TIP3 OH266697 8.923 4.521 3.607 0.4757 0.3805 0.1657 35063TIP3 H166698 8.915 4.538 3.701 0.8182 -0.5503 0.3712 35063TIP3 H266699 8.909 4.427 3.598 -2.0112 0.7765 -1.0059 35064TIP3 OH266700 5.929 10.310 3.645 -0.8372 -0.4587 -0.6275 35064TIP3 H166701 5.907 10.384 3.588 0.3579 0.7550 0.3901 35064TIP3 H266702 5.883 10.329 3.727 0.0932 -0.4230 -0.1013 35065TIP3 OH266703 9.881 6.545 1.880 0.4639 -0.3162 -0.0593 35065TIP3 H166704 9.835 6.463 1.899 -0.8894 0.8034 1.9391 35065TIP3 H266705 9.965 6.518 1.843 0.4848 -2.6667 1.4935 35066TIP3 OH266706 4.653 4.809 1.704 0.3671 0.0739 0.4096 35066TIP3 H166707 4.700 4.753 1.767 0.6453 -0.0843 0.0687 35066TIP3 H266708 4.628 4.749 1.634 -2.3446 -0.3186 1.6041 35067TIP3 OH266709 7.613 8.590 9.542 -0.0113 0.1151 -0.5410 35067TIP3 H166710 7.582 8.653 9.606 0.5959 -0.1589 0.0318 35067TIP3 H266711 7.534 8.564 9.493 -0.6113 -0.2278 0.5848 35068TIP3 OH266712 1.736 4.797 1.691 -0.8877 0.3244 0.1871 35068TIP3 H166713 1.706 4.766 1.777 -0.4763 0.7229 0.4718 35068TIP3 H266714 1.788 4.724 1.657 1.0898 1.1297 1.3715 35069TIP3 OH266715 2.647 2.923 3.661 0.3582 0.0365 -0.0513 35069TIP3 H166716 2.634 2.838 3.619 1.0461 -0.3662 0.5233 35069TIP3 H266717 2.657 2.903 3.754 2.3883 0.5137 -0.1006 35070TIP3 OH266718 3.897 5.398 1.852 -0.4012 0.1483 -0.2554 35070TIP3 H166719 3.907 5.376 1.945 0.7427 -1.0173 -0.6109 35070TIP3 H266720 3.846 5.326 1.816 -0.0289 0.0953 -0.6907 35071TIP3 OH266721 6.895 6.796 10.807 -0.1649 0.5800 0.1038 35071TIP3 H166722 6.864 6.802 10.897 2.3646 -0.2412 1.1293 35071TIP3 H266723 6.990 6.788 10.815 0.0147 -1.4124 -2.5430 35072TIP3 OH266724 11.469 4.019 1.427 0.3432 0.2121 0.4523 35072TIP3 H166725 11.410 4.093 1.433 2.0664 1.7175 -0.1750 35072TIP3 H266726 11.476 4.000 1.334 0.6715 -0.0942 0.5348 35073TIP3 OH266727 1.270 3.972 10.789 -0.2639 -0.2898 -0.2597 35073TIP3 H166728 1.289 3.945 10.700 0.9826 -0.4375 0.0354 35073TIP3 H266729 1.355 3.976 10.832 -0.7237 1.0644 0.5732 35074TIP3 OH266730 5.397 2.028 9.101 0.2970 0.0446 0.2379 35074TIP3 H166731 5.478 1.990 9.068 -1.5643 -2.2944 -2.0742 35074TIP3 H266732 5.373 1.972 9.175 0.9610 0.9882 1.1841 35075TIP3 OH266733 9.138 11.481 1.307 0.1436 -0.3260 0.9962 35075TIP3 H166734 9.188 11.562 1.320 -0.8148 0.6660 -0.9985 35075TIP3 H266735 9.047 11.509 1.305 -0.1262 -1.1307 -1.4385 35076TIP3 OH266736 8.978 9.138 0.365 -0.2626 -0.0427 -0.1410 35076TIP3 H166737 9.064 9.144 0.407 -0.0572 -0.3740 -0.5013 35076TIP3 H266738 8.942 9.226 0.371 -1.0123 -0.4441 2.3299 35077TIP3 OH266739 4.232 9.259 10.912 -0.1610 -0.6331 0.2814 35077TIP3 H166740 4.325 9.279 10.900 -0.1301 -0.2576 1.0547 35077TIP3 H266741 4.224 9.239 11.006 -1.1289 0.9159 0.5571 35078TIP3 OH266742 11.022 11.722 8.806 -0.1486 0.7020 0.1983 35078TIP3 H166743 10.990 11.759 8.889 -2.3516 -2.7397 1.0946 35078TIP3 H266744 11.108 11.686 8.828 -0.2491 0.7490 0.6928 35079TIP3 OH266745 0.409 8.588 9.860 -0.3991 -0.0905 -0.1133 35079TIP3 H166746 0.331 8.554 9.903 -1.1043 -0.9255 -1.9360 35079TIP3 H266747 0.482 8.545 9.904 -1.2038 -2.9924 -1.3988 35080TIP3 OH266748 0.591 10.309 9.983 -0.5035 -0.0730 -0.0079 35080TIP3 H166749 0.585 10.286 10.076 0.7208 -2.3654 -0.4358 35080TIP3 H266750 0.518 10.265 9.942 -0.0457 -0.4978 -0.3738 35081TIP3 OH266751 10.043 11.016 7.771 0.5569 -0.2322 -0.4552 35081TIP3 H166752 10.105 11.005 7.699 -0.2761 0.3576 -1.2815 35081TIP3 H266753 10.017 11.108 7.767 1.0474 -0.0143 1.0615 35082TIP3 OH266754 7.666 0.351 0.015 0.1623 0.3127 -0.3570 35082TIP3 H166755 7.646 0.428 0.068 0.0649 0.2972 -0.3698 35082TIP3 H266756 7.600 0.287 0.042 0.3000 0.2019 -0.2783 35083TIP3 OH266757 7.489 0.637 9.446 -0.0984 -0.0514 0.5945 35083TIP3 H166758 7.510 0.718 9.493 2.2120 -0.9591 1.2485 35083TIP3 H266759 7.562 0.625 9.385 -0.9330 -1.1268 -0.2332 35084TIP3 OH266760 6.618 0.646 7.758 -0.3197 -0.0905 0.5141 35084TIP3 H166761 6.653 0.732 7.735 -1.0608 -0.1352 -0.8601 35084TIP3 H266762 6.525 0.651 7.734 -0.0780 -1.7165 -0.9045 35085TIP3 OH266763 3.731 11.302 8.684 -0.5862 -0.1626 0.6900 35085TIP3 H166764 3.725 11.207 8.697 0.5661 0.0224 3.2237 35085TIP3 H266765 3.823 11.322 8.697 -0.7849 1.3092 -0.0242 35086TIP3 OH266766 1.983 9.726 7.988 -0.0271 0.2567 -0.9014 35086TIP3 H166767 2.064 9.719 7.938 0.5465 -0.8448 0.1342 35086TIP3 H266768 1.996 9.802 8.045 0.4559 -0.1626 -0.4445 35087TIP3 OH266769 1.139 0.659 2.012 0.6304 0.2432 0.0444 35087TIP3 H166770 1.188 0.729 2.055 -0.5223 1.8876 -1.1921 35087TIP3 H266771 1.054 0.657 2.056 0.0473 0.8107 -1.0092 35088TIP3 OH266772 5.272 10.750 8.851 -0.3577 0.3812 0.7442 35088TIP3 H166773 5.234 10.662 8.852 -0.3198 0.3276 2.9524 35088TIP3 H266774 5.350 10.742 8.796 0.2163 -1.2610 1.7336 35089TIP3 OH266775 10.191 3.881 1.248 -0.1628 -0.5133 0.1305 35089TIP3 H166776 10.141 3.829 1.185 -0.7925 1.3119 -0.9449 35089TIP3 H266777 10.125 3.919 1.306 0.3302 -1.2472 1.2118 35090TIP3 OH266778 1.203 1.444 8.108 -0.2134 0.2085 -0.4188 35090TIP3 H166779 1.238 1.526 8.143 -0.7144 0.7713 -1.2113 35090TIP3 H266780 1.112 1.463 8.089 -2.0295 -2.0077 4.3089 35091TIP3 OH266781 6.823 3.942 3.281 0.1301 0.4402 0.6784 35091TIP3 H166782 6.731 3.919 3.266 0.5139 -0.4441 -0.4306 35091TIP3 H266783 6.862 3.862 3.318 0.5811 0.6137 0.5844 35092TIP3 OH266784 4.604 4.574 1.562 0.5159 0.0539 -0.2392 35092TIP3 H166785 4.634 4.529 1.640 -0.1967 0.5778 0.3586 35092TIP3 H266786 4.529 4.523 1.532 -0.7197 1.1586 0.8306 35093TIP3 OH266787 1.353 3.833 10.252 -0.0352 -0.1903 -0.1736 35093TIP3 H166788 1.386 3.748 10.224 1.1866 0.4829 -0.8725 35093TIP3 H266789 1.380 3.894 10.183 1.5789 1.2242 1.5629 35094TIP3 OH266790 10.640 9.098 7.481 -0.0970 -0.2640 0.0470 35094TIP3 H166791 10.659 9.148 7.402 0.5920 -1.5068 -0.6001 35094TIP3 H266792 10.623 9.009 7.449 1.2324 -1.0304 1.3682 35095TIP3 OH266793 2.588 9.665 2.818 0.2504 -0.1247 -0.3122 35095TIP3 H166794 2.680 9.650 2.840 0.3315 -0.0021 -0.5689 35095TIP3 H266795 2.540 9.607 2.877 0.4685 0.1966 0.1904 35096TIP3 OH266796 10.670 10.924 2.420 -0.3773 0.2115 -0.0872 35096TIP3 H166797 10.759 10.888 2.424 -1.2092 -2.1441 -1.2897 35096TIP3 H266798 10.628 10.892 2.500 -0.2221 1.2366 0.4263 35097TIP3 OH266799 7.673 2.128 4.061 0.1807 0.2730 -0.0146 35097TIP3 H166800 7.661 2.174 3.978 -3.2133 -1.7207 -0.8367 35097TIP3 H266801 7.668 2.036 4.039 1.8904 -0.4366 2.1585 35098TIP3 OH266802 5.367 6.640 2.574 -0.5038 0.0564 0.4206 35098TIP3 H166803 5.338 6.730 2.589 -1.5721 -0.5450 2.2200 35098TIP3 H266804 5.396 6.640 2.483 -0.4980 2.2034 0.3564 35099TIP3 OH266805 11.692 2.577 0.733 0.0054 -0.1106 -0.2448 35099TIP3 H166806 11.769 2.587 0.677 0.1589 0.9137 0.1236 35099TIP3 H266807 11.690 2.483 0.753 1.3504 -0.1147 0.0049 35100TIP3 OH266808 8.785 11.937 3.111 0.1611 -0.5672 -0.5975 35100TIP3 H166809 8.768 11.842 3.112 -1.4345 -0.3436 -2.2059 35100TIP3 H266810 8.703 11.976 3.080 0.7363 1.3843 0.1752 35101TIP3 OH266811 1.127 1.118 2.861 0.5251 0.5003 0.0370 35101TIP3 H166812 1.098 1.059 2.931 0.2380 -0.8289 -1.1464 35101TIP3 H266813 1.221 1.104 2.856 0.0222 -3.3816 -3.1351 35102TIP3 OH266814 9.971 8.605 0.851 -0.3891 -0.1762 0.4767 35102TIP3 H166815 9.923 8.529 0.818 -1.4337 0.5046 0.3467 35102TIP3 H266816 10.063 8.582 0.843 -0.6882 -1.6981 1.1043 35103TIP3 OH266817 3.469 4.546 10.539 -0.4483 -0.0142 -0.1297 35103TIP3 H166818 3.445 4.458 10.567 -0.4655 -0.1465 -0.5636 35103TIP3 H266819 3.426 4.558 10.455 -1.3246 0.8128 0.4214 35104TIP3 OH266820 10.574 7.685 9.758 -0.2031 0.0908 -0.1133 35104TIP3 H166821 10.586 7.742 9.834 -0.8453 1.4607 -0.9898 35104TIP3 H266822 10.495 7.634 9.779 0.9868 -1.3327 1.1432 35105TIP3 OH266823 7.057 7.357 1.649 -0.0161 0.4355 -0.2377 35105TIP3 H166824 6.983 7.345 1.709 1.6255 0.4060 1.9067 35105TIP3 H266825 7.078 7.450 1.654 0.5646 0.3108 -0.2252 35106TIP3 OH266826 0.853 10.858 8.357 -0.8765 -0.6734 0.5557 35106TIP3 H166827 0.927 10.885 8.412 2.1095 -0.8843 -2.9763 35106TIP3 H266828 0.800 10.936 8.348 0.2491 0.2077 1.2898 35107TIP3 OH266829 5.440 8.637 0.054 0.1718 -0.7332 0.0112 35107TIP3 H166830 5.483 8.703 11.066 -1.7548 -0.7126 -1.5808 35107TIP3 H266831 5.428 8.562 11.064 0.1710 -1.5944 1.1066 35108TIP3 OH266832 7.063 1.064 10.320 -0.0713 -0.2416 0.1520 35108TIP3 H166833 7.065 1.056 10.225 2.0427 1.9750 -0.1065 35108TIP3 H266834 6.971 1.076 10.342 -0.7763 -2.3049 -1.3921 35109TIP3 OH266835 8.958 0.094 3.000 -0.0643 -0.3767 -0.1960 35109TIP3 H166836 8.884 0.154 2.995 0.8605 0.7548 -0.8214 35109TIP3 H266837 8.976 0.085 3.093 -1.3528 -1.1619 0.0043 35110TIP3 OH266838 3.789 3.114 10.954 -0.0788 -0.0830 0.5115 35110TIP3 H166839 3.727 3.124 11.026 -0.9142 -1.6578 0.0703 35110TIP3 H266840 3.849 3.188 10.962 -1.2399 0.7521 1.7333 35111TIP3 OH266841 6.216 4.875 10.636 -0.7515 -0.6791 -0.2146 35111TIP3 H166842 6.135 4.887 10.686 -0.8765 0.7215 -0.7169 35111TIP3 H266843 6.195 4.909 10.549 0.6663 0.6113 -0.0788 35112TIP3 OH266844 4.155 0.198 8.994 -0.2331 0.2467 -0.3738 35112TIP3 H166845 4.060 0.208 9.002 0.0868 3.2353 1.4276 35112TIP3 H266846 4.167 0.118 8.943 -3.6843 -0.4451 -0.3351 35113TIP3 OH266847 6.379 11.697 10.198 0.0286 -0.2948 0.4325 35113TIP3 H166848 6.452 11.652 10.239 -0.6055 -0.9334 0.8831 35113TIP3 H266849 6.417 11.741 10.122 0.5643 -2.1057 -0.3783 35114TIP3 OH266850 12.104 2.964 2.288 -0.4490 -0.5040 -0.2875 35114TIP3 H166851 12.030 2.967 2.227 -0.5517 1.8052 -0.1423 35114TIP3 H266852 12.067 2.989 2.373 0.2432 -0.7250 0.0869 35115TIP3 OH266853 1.412 5.598 0.147 0.5955 -0.2023 -0.3217 35115TIP3 H166854 1.323 5.594 0.183 -0.1779 -0.1869 -2.1422 35115TIP3 H266855 1.467 5.561 0.216 -0.6593 0.7843 1.2917 35116TIP3 OH266856 9.303 1.556 8.858 -0.2207 -0.0646 -0.2212 35116TIP3 H166857 9.289 1.631 8.800 1.0512 1.3776 1.2378 35116TIP3 H266858 9.387 1.574 8.900 0.9451 -3.1291 -0.9832 35117TIP3 OH266859 1.701 1.908 9.367 0.6234 -0.2169 -0.0998 35117TIP3 H166860 1.794 1.926 9.353 0.1268 2.3248 -0.4930 35117TIP3 H266861 1.691 1.911 9.462 0.7301 0.7034 -0.1151 35118TIP3 OH266862 9.923 4.279 3.697 0.2829 0.0576 -0.3950 35118TIP3 H166863 9.994 4.336 3.727 -0.3505 1.7778 -1.9755 35118TIP3 H266864 9.917 4.296 3.603 -1.1300 -1.2937 -0.5802 35119TIP3 OH266865 4.479 6.250 8.586 -0.4450 -0.0008 -0.0451 35119TIP3 H166866 4.457 6.305 8.661 0.5068 -1.1114 1.0871 35119TIP3 H266867 4.404 6.193 8.575 0.0720 -0.9669 1.1658 35120TIP3 OH266868 5.517 4.744 2.559 0.3285 -0.0764 -0.3522 35120TIP3 H166869 5.607 4.771 2.538 -0.0577 1.2880 -0.3233 35120TIP3 H266870 5.476 4.728 2.474 0.2597 0.4519 -0.4202 35121TIP3 OH266871 0.759 1.790 10.346 -0.3839 0.0155 0.1095 35121TIP3 H166872 0.673 1.771 10.383 -0.3513 -0.7902 -0.2113 35121TIP3 H266873 0.804 1.838 10.416 0.1827 -2.6876 1.7714 35122TIP3 OH266874 8.381 4.195 0.825 -0.3093 0.2449 0.2345 35122TIP3 H166875 8.445 4.163 0.762 -0.5217 1.5429 -0.6949 35122TIP3 H266876 8.309 4.132 0.820 0.0290 -0.1117 -0.2077 35123TIP3 OH266877 11.504 2.284 2.440 0.1916 -0.4338 -0.0612 35123TIP3 H166878 11.596 2.260 2.432 0.1410 -0.5269 -0.3866 35123TIP3 H266879 11.495 2.319 2.529 0.6876 0.2138 -0.2549 35124TIP3 OH266880 10.340 6.183 0.650 -0.1163 -0.6454 -0.4227 35124TIP3 H166881 10.328 6.243 0.576 0.0709 1.1866 0.9589 35124TIP3 H266882 10.254 6.179 0.692 0.2610 -0.0027 0.4391 35125TIP3 OH266883 10.352 1.612 2.076 0.0746 -0.4122 0.2442 35125TIP3 H166884 10.370 1.583 1.987 0.9261 -0.1627 0.3261 35125TIP3 H266885 10.336 1.706 2.068 -1.4471 -0.6598 0.1456 35126TIP3 OH266886 12.034 8.284 9.150 0.1016 -0.3737 0.3902 35126TIP3 H166887 12.121 8.322 9.139 0.0698 -0.5257 -0.3963 35126TIP3 H266888 12.044 8.220 9.221 0.7599 -0.8025 -0.0851 35127TIP3 OH266889 2.058 9.555 3.376 0.2941 -0.0427 0.1585 35127TIP3 H166890 1.977 9.506 3.374 0.8677 -0.9995 -0.6377 35127TIP3 H266891 2.041 9.629 3.434 -1.3648 0.1776 -0.5694 35128TIP3 OH266892 11.293 11.701 6.626 -0.2686 0.6989 -0.5559 35128TIP3 H166893 11.233 11.711 6.700 0.1040 0.3143 -0.1952 35128TIP3 H266894 11.247 11.741 6.552 -1.0860 0.1617 -0.3471 35129TIP3 OH266895 6.893 0.574 1.328 0.1440 0.1493 -0.3638 35129TIP3 H166896 6.854 0.580 1.415 0.9388 0.8241 -0.0424 35129TIP3 H266897 6.982 0.605 1.340 0.7036 -1.0848 -1.1465 35130TIP3 OH266898 7.688 7.752 9.743 0.0970 -0.5151 -0.3473 35130TIP3 H166899 7.698 7.845 9.764 -0.3322 -0.8680 1.6409 35130TIP3 H266900 7.593 7.739 9.738 0.1642 -0.7653 -1.0709 35131TIP3 OH266901 3.262 3.557 10.478 -0.2869 -0.4145 0.0070 35131TIP3 H166902 3.196 3.497 10.442 -0.7721 1.7567 -3.2149 35131TIP3 H266903 3.345 3.525 10.443 -0.6515 1.1324 -2.5626 35132TIP3 OH266904 4.942 1.404 0.442 -0.6140 0.1835 -0.2130 35132TIP3 H166905 4.889 1.379 0.367 0.5755 -3.2359 -0.0703 35132TIP3 H266906 5.024 1.436 0.405 -0.2676 -0.9021 -0.4063 35133TIP3 OH266907 4.096 1.516 10.544 -0.7251 -0.7086 0.2573 35133TIP3 H166908 4.161 1.478 10.603 1.2932 1.6796 -0.2364 35133TIP3 H266909 4.068 1.596 10.590 0.4584 0.8962 -1.6658 35134TIP3 OH266910 3.506 6.690 2.453 0.2794 -0.5103 -0.1754 35134TIP3 H166911 3.497 6.679 2.548 1.1478 -0.1863 -0.0502 35134TIP3 H266912 3.536 6.604 2.422 0.2489 -0.5392 -0.1248 35135TIP3 OH266913 4.310 0.371 9.103 0.0567 0.0399 -0.0536 35135TIP3 H166914 4.395 0.344 9.069 0.0376 1.0857 -0.9987 35135TIP3 H266915 4.248 0.307 9.067 0.2488 0.1971 -0.6765 35136TIP3 OH266916 8.118 8.948 1.957 -0.5763 -0.4316 0.2917 35136TIP3 H166917 8.111 9.039 1.928 -0.5239 -0.2485 0.8524 35136TIP3 H266918 8.087 8.897 1.882 -0.3355 0.0323 -0.1299 35137TIP3 OH266919 2.344 1.689 0.943 -0.3448 -0.2744 -0.5938 35137TIP3 H166920 2.431 1.709 0.908 -0.5354 0.8131 -0.4890 35137TIP3 H266921 2.283 1.727 0.880 -0.7000 0.9454 0.4220 35138TIP3 OH266922 0.910 1.482 10.339 0.3415 0.6917 0.1267 35138TIP3 H166923 1.005 1.479 10.330 0.2732 0.5599 -0.6541 35138TIP3 H266924 0.884 1.562 10.292 -0.0428 -0.0060 -0.8987 35139TIP3 OH266925 1.840 7.320 7.220 0.1452 0.3976 0.0416 35139TIP3 H166926 1.826 7.231 7.190 -0.3470 0.2255 0.7594 35139TIP3 H266927 1.770 7.371 7.179 -0.1149 0.2865 0.3428 35140TIP3 OH266928 2.913 8.926 2.490 -0.2587 0.4431 0.8527 35140TIP3 H166929 2.881 8.862 2.426 -1.4784 0.8669 1.0060 35140TIP3 H266930 2.833 8.964 2.528 0.4086 2.6914 0.1436 35141TIP3 OH266931 3.192 3.146 9.158 0.3142 0.4030 0.8096 35141TIP3 H166932 3.180 3.075 9.221 -3.6750 0.5457 0.4541 35141TIP3 H266933 3.168 3.226 9.206 -1.6745 0.6402 -0.4436 35142TIP3 OH266934 4.742 2.159 2.348 0.1956 0.1222 -0.0060 35142TIP3 H166935 4.663 2.150 2.400 -0.1112 -0.4607 -0.5510 35142TIP3 H266936 4.711 2.163 2.257 0.8437 -1.8006 -0.3705 35143TIP3 OH266937 11.281 1.798 9.477 -1.0780 -0.4238 0.2731 35143TIP3 H166938 11.305 1.877 9.526 -1.5163 -0.0086 -0.1644 35143TIP3 H266939 11.274 1.828 9.387 0.4671 -1.3401 -0.1802 35144TIP3 OH266940 5.836 2.108 1.054 0.2445 -0.1055 0.1270 35144TIP3 H166941 5.863 2.024 1.016 -0.0518 0.1380 -0.6561 35144TIP3 H266942 5.835 2.168 0.979 -0.1797 0.4385 0.5636 35145TIP3 OH266943 3.830 5.323 2.133 -0.8823 -0.0892 0.1691 35145TIP3 H166944 3.897 5.388 2.155 -1.0358 0.0480 0.2346 35145TIP3 H266945 3.750 5.374 2.124 -0.8526 -0.1585 -0.5717 35146TIP3 OH266946 4.641 5.421 1.793 0.1615 0.2558 -0.4843 35146TIP3 H166947 4.713 5.462 1.842 0.1654 1.1380 -1.1941 35146TIP3 H266948 4.621 5.341 1.842 0.2898 1.0072 0.8352 35147TIP3 OH266949 10.861 5.088 0.348 -0.1715 -0.1790 -0.0605 35147TIP3 H166950 10.945 5.081 0.302 0.7208 0.2391 1.4561 35147TIP3 H266951 10.811 5.151 0.296 0.5343 -0.2520 -0.8563 35148TIP3 OH266952 3.201 8.093 1.332 0.1486 0.3435 -0.1480 35148TIP3 H166953 3.212 8.043 1.413 4.2702 -2.2841 -2.0024 35148TIP3 H266954 3.222 8.183 1.357 2.3054 -0.5503 1.6272 35149TIP3 OH266955 12.090 8.238 3.525 -0.1370 0.0584 -0.0129 35149TIP3 H166956 11.999 8.237 3.494 -0.2834 -0.3721 0.4098 35149TIP3 H266957 12.119 8.147 3.514 0.4630 0.3280 -0.7702 35150TIP3 OH266958 6.495 9.497 8.430 0.0051 -0.3121 -0.2688 35150TIP3 H166959 6.496 9.592 8.416 -0.9433 -0.4856 -1.7089 35150TIP3 H266960 6.471 9.487 8.522 1.5138 0.8499 0.2810 35151TIP3 OH266961 1.164 5.227 9.473 0.3077 -0.3717 0.5735 35151TIP3 H166962 1.218 5.276 9.536 -1.2408 1.6082 0.4848 35151TIP3 H266963 1.074 5.257 9.490 -0.5732 -2.2414 -0.4261 35152TIP3 OH266964 3.598 10.560 1.025 -0.0469 0.0035 -0.1790 35152TIP3 H166965 3.570 10.573 0.934 3.1505 -0.4879 -1.3824 35152TIP3 H266966 3.663 10.629 1.039 0.0944 -0.4337 1.4560 35153TIP3 OH266967 12.116 2.454 7.669 0.0876 1.2775 -0.3828 35153TIP3 H166968 12.160 2.383 7.622 0.2146 1.1844 -0.1202 35153TIP3 H266969 12.123 2.529 7.609 1.5077 1.5444 0.0754 35154TIP3 OH266970 6.257 6.490 9.907 0.2292 0.3619 0.6396 35154TIP3 H166971 6.169 6.461 9.934 0.4054 0.3310 1.1837 35154TIP3 H266972 6.304 6.505 9.989 -0.4301 4.1459 0.4833 35155TIP3 OH266973 7.742 8.132 2.636 -0.3552 -0.0900 -0.3081 35155TIP3 H166974 7.711 8.042 2.625 -2.1990 0.5136 -0.3553 35155TIP3 H266975 7.704 8.179 2.562 0.9523 0.6664 -0.5223 35156TIP3 OH266976 4.534 1.748 8.029 0.2519 -0.2209 0.4998 35156TIP3 H166977 4.467 1.737 7.962 0.1965 1.8660 0.1619 35156TIP3 H266978 4.587 1.822 7.999 2.4450 -1.4914 1.0000 35157TIP3 OH266979 9.219 11.445 0.153 -0.4981 0.0898 -0.4245 35157TIP3 H166980 9.257 11.474 0.236 -4.4534 0.8495 1.3231 35157TIP3 H266981 9.278 11.482 0.087 1.9677 0.7813 1.9309 35158TIP3 OH266982 2.129 1.300 1.178 0.4595 0.1079 -0.0520 35158TIP3 H166983 2.201 1.359 1.157 0.7416 0.2758 1.2545 35158TIP3 H266984 2.173 1.221 1.210 0.0959 0.4565 1.3934 35159TIP3 OH266985 3.617 8.687 2.508 -0.2327 -0.3420 0.0426 35159TIP3 H166986 3.711 8.692 2.491 -0.0189 -1.2500 0.8793 35159TIP3 H266987 3.579 8.651 2.427 0.0129 0.8262 -0.6130 35160TIP3 OH266988 5.714 6.678 2.889 0.4009 0.2799 0.0580 35160TIP3 H166989 5.683 6.622 2.818 0.9690 -0.4341 0.3587 35160TIP3 H266990 5.721 6.765 2.850 -1.9953 0.5239 -0.0296 35161TIP3 OH266991 4.175 2.298 2.047 -0.5006 0.8244 -0.1988 35161TIP3 H166992 4.215 2.212 2.032 -0.0814 0.9120 0.3848 35161TIP3 H266993 4.083 2.286 2.025 -0.5452 0.0876 0.3435 35162TIP3 OH266994 0.304 1.897 8.847 0.4917 -0.1317 0.2842 35162TIP3 H166995 0.251 1.825 8.880 2.2959 -1.1697 1.0969 35162TIP3 H266996 0.281 1.971 8.903 -0.2986 -0.4766 0.4325 35163TIP3 OH266997 9.690 10.908 9.939 -0.5606 0.1145 -0.9630 35163TIP3 H166998 9.649 10.822 9.931 -0.3722 -0.1079 0.2183 35163TIP3 H266999 9.617 10.969 9.952 -0.6392 -0.0102 -0.8149 35164TIP3 OH267000 9.467 3.222 3.005 -0.2314 0.1281 -0.0254 35164TIP3 H167001 9.557 3.247 2.988 -0.6514 0.8167 -1.4153 35164TIP3 H267002 9.415 3.279 2.949 -1.4844 -0.7909 0.1427 35165TIP3 OH267003 0.749 3.606 2.648 0.5863 -0.5761 0.6613 35165TIP3 H167004 0.821 3.546 2.626 0.7775 -0.8402 1.9139 35165TIP3 H267005 0.791 3.675 2.700 0.3225 0.5280 -0.5551 35166TIP3 OH267006 10.025 9.957 9.658 -0.1036 -0.2122 0.0819 35166TIP3 H167007 10.011 10.039 9.610 -0.0306 0.4466 1.1432 35166TIP3 H267008 10.079 9.904 9.600 2.7505 1.8174 0.6891 35167TIP3 OH267009 5.992 7.536 3.580 0.4963 -0.4052 -0.1548 35167TIP3 H167010 5.923 7.598 3.559 0.9473 0.6065 1.2312 35167TIP3 H267011 6.072 7.578 3.549 0.5907 -1.4003 -1.3992 35168TIP3 OH267012 10.112 10.540 2.629 -0.1638 -0.2560 -0.5036 35168TIP3 H167013 10.064 10.461 2.602 0.1254 -0.4568 -0.4417 35168TIP3 H267014 10.047 10.610 2.626 -0.5402 -0.5827 -0.1174 35169TIP3 OH267015 9.062 12.050 2.679 0.0708 -0.0982 0.1351 35169TIP3 H167016 9.109 11.967 2.675 1.6058 0.7860 -1.4003 35169TIP3 H267017 9.128 12.113 2.709 -0.0493 1.1832 -2.1214 35170TIP3 OH267018 9.262 1.742 1.070 0.3512 0.3548 -0.3406 35170TIP3 H167019 9.249 1.650 1.094 1.4510 0.5071 0.9428 35170TIP3 H267020 9.222 1.750 0.983 -0.9985 -0.9944 0.1034 35171TIP3 OH267021 5.504 4.311 8.924 -0.0713 -0.1775 0.4933 35171TIP3 H167022 5.545 4.352 8.848 1.0561 0.5221 1.4500 35171TIP3 H267023 5.576 4.289 8.982 -0.6574 -3.3798 0.1510 35172TIP3 OH267024 4.493 2.307 4.431 0.0595 -0.2522 -0.1744 35172TIP3 H167025 4.506 2.399 4.455 2.7571 0.1623 -2.6957 35172TIP3 H267026 4.431 2.309 4.359 -2.6086 -0.8686 1.9305 35173TIP3 OH267027 11.489 7.527 6.855 0.0698 0.3166 -0.3734 35173TIP3 H167028 11.543 7.510 6.779 0.9344 0.0796 0.2767 35173TIP3 H267029 11.522 7.610 6.891 0.7022 -0.3360 0.6048 35174TIP3 OH267030 4.792 9.697 7.312 -0.7062 -0.1581 -0.4586 35174TIP3 H167031 4.884 9.716 7.330 -0.8103 -0.6091 0.6662 35174TIP3 H267032 4.794 9.626 7.247 -0.2222 -1.0390 0.4871 35175TIP3 OH267033 9.631 12.144 9.291 0.6806 0.1610 -0.1546 35175TIP3 H167034 9.596 12.167 9.377 1.6851 -1.4923 0.7465 35175TIP3 H267035 9.598 12.056 9.275 1.6234 -0.0836 -0.8330 35176TIP3 OH267036 8.922 1.726 8.068 -0.5294 0.8057 0.1903 35176TIP3 H167037 8.848 1.668 8.085 -0.1541 0.1398 -0.3883 35176TIP3 H267038 8.902 1.805 8.118 -2.1634 1.0755 -0.8293 35177TIP3 OH267039 5.359 8.256 3.281 -0.1166 0.2377 -0.3790 35177TIP3 H167040 5.301 8.326 3.253 0.6565 0.7902 -0.6406 35177TIP3 H267041 5.399 8.288 3.361 0.1460 0.0426 -0.4302 35178TIP3 OH267042 8.038 7.695 7.750 -0.1292 -0.2014 -0.5259 35178TIP3 H167043 8.124 7.717 7.786 0.1440 -1.7732 -0.0990 35178TIP3 H267044 8.023 7.758 7.680 1.1309 0.4209 -0.2541 35179TIP3 OH267045 2.053 9.297 3.578 0.1820 0.7616 0.4233 35179TIP3 H167046 2.099 9.372 3.616 -2.1378 2.6780 -0.2361 35179TIP3 H267047 2.025 9.328 3.491 -1.8936 -0.3883 0.6082 35180TIP3 OH267048 1.820 3.092 10.923 0.5889 0.6002 0.1046 35180TIP3 H167049 1.799 3.017 10.867 0.6959 -0.4569 1.4558 35180TIP3 H267050 1.882 3.059 10.987 -1.6495 0.9699 2.6658 35181TIP3 OH267051 10.855 6.480 3.663 -0.5919 -0.4288 0.4469 35181TIP3 H167052 10.825 6.556 3.713 -0.9995 -0.2010 -0.1345 35181TIP3 H267053 10.775 6.433 3.638 -0.3381 -1.1311 0.9194 35182TIP3 OH267054 1.560 6.521 8.656 -0.3122 0.6908 -0.9870 35182TIP3 H167055 1.536 6.431 8.677 0.5002 0.5686 -0.5392 35182TIP3 H267056 1.488 6.574 8.690 1.0251 0.5341 2.5206 35183TIP3 OH267057 10.339 0.242 9.167 -0.1205 0.2030 0.3890 35183TIP3 H167058 10.247 0.216 9.170 -0.6360 1.9963 2.1885 35183TIP3 H267059 10.338 0.331 9.132 0.8280 0.5372 1.1474 35184TIP3 OH267060 11.292 0.929 1.295 -0.3478 0.1165 -0.2238 35184TIP3 H167061 11.377 0.889 1.275 -0.6638 -0.6451 -0.0635 35184TIP3 H267062 11.236 0.856 1.320 -0.9184 0.6709 0.1507 35185TIP3 OH267063 10.782 7.760 1.489 0.4442 0.2419 0.4807 35185TIP3 H167064 10.813 7.794 1.405 0.9930 -0.8413 0.2176 35185TIP3 H267065 10.740 7.834 1.532 -0.8612 0.5686 -1.2317 35186TIP3 OH267066 3.430 8.487 0.995 -0.0632 -0.5797 0.5748 35186TIP3 H167067 3.450 8.394 1.006 -1.0475 -0.8538 0.1604 35186TIP3 H267068 3.505 8.532 1.034 0.6214 -1.5400 0.4283 35187TIP3 OH267069 9.783 9.278 8.111 -0.2304 0.2693 0.0612 35187TIP3 H167070 9.821 9.231 8.037 1.9602 0.3903 1.0174 35187TIP3 H267071 9.815 9.230 8.188 0.9528 2.4363 1.0192 35188TIP3 OH267072 2.702 8.874 10.783 0.4313 -0.0985 0.7324 35188TIP3 H167073 2.648 8.834 10.851 2.1035 -0.9130 1.6340 35188TIP3 H267074 2.764 8.929 10.830 1.9016 -1.0144 -0.0641 35189TIP3 OH267075 8.901 5.236 9.048 -0.4184 0.1905 0.2233 35189TIP3 H167076 8.916 5.270 8.960 0.7172 2.7048 1.2651 35189TIP3 H267077 8.812 5.262 9.070 -0.5710 -0.1057 -0.0566 35190TIP3 OH267078 3.989 6.971 0.818 0.2454 -0.3601 0.1977 35190TIP3 H167079 3.912 6.932 0.859 -0.4462 -0.7934 -1.4269 35190TIP3 H267080 4.047 6.897 0.799 0.7130 -0.1263 0.6743 35191TIP3 OH267081 5.301 1.640 9.492 -0.1546 0.4849 0.8532 35191TIP3 H167082 5.237 1.618 9.560 -1.2631 1.8478 0.3024 35191TIP3 H267083 5.250 1.639 9.411 0.5285 1.5828 0.3980 35192TIP3 OH267084 2.459 8.808 1.273 -0.1202 0.2553 0.3557 35192TIP3 H167085 2.394 8.765 1.218 -0.4715 -0.5163 1.3338 35192TIP3 H267086 2.466 8.897 1.237 -0.1201 -0.3043 -1.0801 35193TIP3 OH267087 4.279 5.766 2.155 0.1624 -0.4832 -0.0319 35193TIP3 H167088 4.226 5.714 2.094 0.5309 -2.7271 1.4323 35193TIP3 H267089 4.255 5.857 2.137 -0.8379 -1.1515 -2.4500 35194TIP3 OH267090 6.551 11.064 2.098 -0.1163 0.0647 -0.0764 35194TIP3 H167091 6.510 10.979 2.080 -0.3880 0.1598 0.0810 35194TIP3 H267092 6.631 11.043 2.144 1.8646 -0.3534 -3.3691 35195TIP3 OH267093 6.523 4.260 9.014 0.1125 -0.4598 -0.2104 35195TIP3 H167094 6.569 4.205 8.951 1.7742 1.0553 -0.4007 35195TIP3 H267095 6.538 4.218 9.099 1.2742 -0.3677 -0.3580 35196TIP3 OH267096 0.650 6.841 9.022 -0.0044 0.1220 -0.9951 35196TIP3 H167097 0.679 6.932 9.014 -0.7617 0.7432 1.8732 35196TIP3 H267098 0.725 6.789 8.993 1.9822 1.7008 0.9195 35197TIP3 OH267099 1.814 6.596 2.282 -0.1796 0.2689 0.0893 35197TIP3 H167100 1.840 6.684 2.311 0.2799 -0.5895 2.4818 35197TIP3 H267101 1.732 6.609 2.235 0.5504 2.1164 -0.7703 35198TIP3 OH267102 7.158 7.936 2.337 -0.1752 0.5383 0.1167 35198TIP3 H167103 7.122 7.848 2.350 1.0783 0.2089 1.7813 35198TIP3 H267104 7.134 7.983 2.417 1.2252 0.9343 0.3372 35199TIP3 OH267105 8.323 11.474 10.276 0.1994 -0.0046 0.3095 35199TIP3 H167106 8.247 11.522 10.242 0.5010 0.1750 -0.1317 35199TIP3 H267107 8.313 11.477 10.371 -0.6647 -0.5063 0.2500 35200TIP3 OH267108 8.020 10.306 9.144 0.6997 -1.0223 -0.2064 35200TIP3 H167109 8.070 10.313 9.225 1.9617 -0.0291 -1.0313 35200TIP3 H267110 8.059 10.370 9.085 -1.6941 -0.0371 -0.8662 35201TIP3 OH267111 2.790 9.540 3.081 0.2299 -0.2770 0.2379 35201TIP3 H167112 2.837 9.458 3.094 0.6681 0.0413 0.7397 35201TIP3 H267113 2.698 9.515 3.073 0.4294 -0.8688 -0.2624 35202TIP3 OH267114 4.830 6.765 1.040 0.0773 -0.2595 -0.0576 35202TIP3 H167115 4.893 6.774 0.969 1.6165 1.4591 1.4242 35202TIP3 H267116 4.750 6.735 0.997 1.0421 0.3532 -2.4527 35203TIP3 OH267117 5.492 7.221 3.087 0.4159 0.7628 -0.6193 35203TIP3 H167118 5.432 7.181 3.150 0.1619 0.1000 -1.2632 35203TIP3 H267119 5.573 7.170 3.095 0.5946 1.0739 -0.4014 35204TIP3 OH267120 1.595 8.188 8.422 0.2027 -0.4918 -0.5060 35204TIP3 H167121 1.525 8.138 8.463 0.4451 0.0251 0.5887 35204TIP3 H267122 1.579 8.180 8.328 -0.7731 -1.1501 -0.2981 35205TIP3 OH267123 5.454 0.297 8.882 0.0759 0.0991 0.1756 35205TIP3 H167124 5.387 0.364 8.894 -1.6243 -1.5414 0.2573 35205TIP3 H267125 5.437 0.261 8.795 -1.4697 -2.6811 1.4932 35206TIP3 OH267126 7.907 9.009 1.260 0.0633 0.6680 0.3574 35206TIP3 H167127 7.955 8.992 1.341 1.9944 -1.4196 -1.0836 35206TIP3 H267128 7.848 8.934 1.253 0.8035 0.1631 -0.7231 35207TIP3 OH267129 8.085 9.942 1.127 -0.0224 -0.0264 0.4370 35207TIP3 H167130 8.095 9.878 1.057 0.2176 0.4741 0.0038 35207TIP3 H267131 8.153 9.918 1.191 0.1664 -0.1144 0.2063 35208TIP3 OH267132 7.356 5.818 2.826 -0.4117 0.9584 0.4214 35208TIP3 H167133 7.263 5.796 2.820 -0.1734 -0.0629 0.2069 35208TIP3 H267134 7.399 5.756 2.766 0.2326 2.5468 -0.8171 35209TIP3 OH267135 10.524 5.328 7.326 -0.0826 0.0078 -1.4328 35209TIP3 H167136 10.563 5.382 7.395 0.5530 -0.3974 -1.4606 35209TIP3 H267137 10.516 5.387 7.252 0.2716 0.1652 -1.3511 35210TIP3 OH267138 5.554 10.868 9.643 -0.3514 -0.6568 0.0356 35210TIP3 H167139 5.602 10.885 9.562 -0.6164 -0.0986 -0.0051 35210TIP3 H267140 5.559 10.773 9.654 -1.1692 -0.8608 -1.1619 35211TIP3 OH267141 10.681 11.668 8.841 0.2465 -0.1455 0.5954 35211TIP3 H167142 10.602 11.722 8.839 -0.2751 -0.8944 -0.0148 35211TIP3 H267143 10.690 11.636 8.751 0.5924 -0.9848 0.9190 35212TIP3 OH267144 10.808 6.320 0.741 0.1763 -0.0923 0.5571 35212TIP3 H167145 10.775 6.399 0.698 2.3178 -0.5870 -2.3027 35212TIP3 H267146 10.729 6.272 0.767 -1.2004 1.8697 0.2149 35213TIP3 OH267147 4.618 5.297 1.536 0.3719 0.0673 0.2407 35213TIP3 H167148 4.631 5.210 1.574 1.1557 0.6462 1.3615 35213TIP3 H267149 4.586 5.350 1.609 2.4046 1.3479 0.2603 35214TIP3 OH267150 10.462 5.003 3.516 -0.8150 -0.6481 -0.1359 35214TIP3 H167151 10.388 5.063 3.520 -1.0040 -0.8140 -1.0195 35214TIP3 H267152 10.465 4.963 3.603 -0.4304 0.9263 0.6107 35215TIP3 OH267153 1.257 9.431 2.819 0.3031 -0.3835 -0.0886 35215TIP3 H167154 1.258 9.449 2.913 0.6473 1.6052 -0.4268 35215TIP3 H267155 1.166 9.441 2.793 0.4198 0.5445 -0.1881 35216TIP3 OH267156 3.045 8.930 8.743 -0.1739 -0.4260 0.2439 35216TIP3 H167157 3.080 8.864 8.803 -0.6949 -0.4314 0.5441 35216TIP3 H267158 3.022 8.881 8.664 4.3739 0.0637 -1.7474 35217TIP3 OH267159 10.081 2.724 0.153 -0.5860 0.6041 0.1485 35217TIP3 H167160 10.104 2.644 0.200 -0.0733 0.6753 0.0253 35217TIP3 H267161 10.007 2.760 0.202 -0.9768 -0.0658 0.0660 35218TIP3 OH267162 2.959 6.989 9.855 -0.0845 1.0156 -0.4466 35218TIP3 H167163 2.877 6.961 9.896 0.7783 -0.4089 0.4123 35218TIP3 H267164 2.992 6.909 9.813 0.9302 1.5387 -0.6554 35219TIP3 OH267165 0.445 11.618 10.917 -0.5483 -0.0663 -0.1306 35219TIP3 H167166 0.466 11.682 10.850 -1.0837 0.2741 0.0271 35219TIP3 H267167 0.350 11.609 10.914 -0.4783 -0.9133 -0.2061 35220TIP3 OH267168 8.195 0.070 3.486 0.5440 0.7992 0.4020 35220TIP3 H167169 8.147 0.153 3.478 0.6004 0.8598 0.6926 35220TIP3 H267170 8.286 0.098 3.502 0.3878 0.6791 1.5696 35221TIP3 OH267171 5.310 5.879 9.123 -0.0147 -0.3763 -0.4258 35221TIP3 H167172 5.376 5.948 9.131 0.4847 -0.6695 -1.7284 35221TIP3 H267173 5.339 5.810 9.182 -0.4826 0.4752 0.8404 35222TIP3 OH267174 3.245 11.182 8.776 -0.2906 -0.4654 -0.3882 35222TIP3 H167175 3.306 11.137 8.833 -1.2995 -2.2830 -0.6608 35222TIP3 H267176 3.185 11.228 8.835 0.9817 0.8957 -0.1147 35223TIP3 OH267177 11.900 5.880 0.141 0.4081 -0.0803 -0.4385 35223TIP3 H167178 11.894 5.937 0.063 -2.4552 -0.0989 -0.3524 35223TIP3 H267179 11.937 5.937 0.209 1.0387 0.5555 -1.2855 35224TIP3 OH267180 7.525 5.979 10.187 0.4551 -0.3379 -0.2452 35224TIP3 H167181 7.519 6.043 10.258 2.8853 0.0640 -0.3191 35224TIP3 H267182 7.613 5.944 10.194 -0.3719 -2.7582 -1.0520 35225TIP3 OH267183 7.375 9.132 10.665 -0.1729 0.0206 -0.0875 35225TIP3 H167184 7.415 9.110 10.581 -1.8000 0.0193 -0.8849 35225TIP3 H267185 7.328 9.214 10.648 -0.5097 0.0205 0.8251 35226TIP3 OH267186 9.448 0.401 9.412 0.6059 -0.2218 -0.0164 35226TIP3 H167187 9.411 0.374 9.328 0.7572 0.5835 -0.3449 35226TIP3 H267188 9.494 0.483 9.393 0.5213 0.0400 0.8862 35227TIP3 OH267189 5.126 9.709 0.097 0.3489 0.5118 -0.2644 35227TIP3 H167190 5.131 9.650 0.172 0.1768 0.8267 -0.0047 35227TIP3 H267191 5.202 9.767 0.108 0.2354 0.6569 -0.2491 35228TIP3 OH267192 6.690 10.897 10.052 -0.0829 0.1762 0.1705 35228TIP3 H167193 6.768 10.926 10.100 0.8125 -4.1020 1.7061 35228TIP3 H267194 6.715 10.814 10.012 -2.6841 0.6762 -2.8882 35229TIP3 OH267195 11.192 10.460 3.197 0.0433 -0.0498 -0.3228 35229TIP3 H167196 11.216 10.412 3.118 3.3559 -0.8933 1.0443 35229TIP3 H267197 11.127 10.404 3.241 0.9118 -1.3752 -0.6877 35230TIP3 OH267198 0.959 7.221 2.467 0.0605 0.2007 0.6088 35230TIP3 H167199 0.949 7.197 2.559 -0.9110 -0.5007 0.3401 35230TIP3 H267200 0.960 7.137 2.420 0.2897 0.5585 -0.0474 35231TIP3 OH267201 7.643 11.803 0.897 -0.4441 -0.4158 -0.0357 35231TIP3 H167202 7.736 11.784 0.880 -0.3636 -0.9116 0.8962 35231TIP3 H267203 7.596 11.754 0.830 -0.0223 0.1877 -0.7915 35232TIP3 OH267204 6.075 6.034 7.922 0.5801 0.4650 -0.2281 35232TIP3 H167205 6.039 6.091 7.854 2.7405 2.3533 0.0684 35232TIP3 H267206 6.165 6.018 7.893 0.7097 -0.9067 0.8854 35233TIP3 OH267207 4.267 6.963 1.436 -0.0884 0.1819 -0.2101 35233TIP3 H167208 4.208 6.889 1.416 0.4293 -0.3195 0.0847 35233TIP3 H267209 4.348 6.921 1.466 -0.1327 0.8822 0.9360 35234TIP3 OH267210 0.271 8.208 2.818 0.4929 0.9814 0.4068 35234TIP3 H167211 0.277 8.284 2.877 -0.7328 -0.2891 2.2593 35234TIP3 H267212 0.287 8.133 2.875 0.6860 -0.2276 -1.2027 35235TIP3 OH267213 1.133 5.733 3.642 0.0941 0.1589 0.0371 35235TIP3 H167214 1.039 5.745 3.631 -0.2230 -0.6854 1.5172 35235TIP3 H267215 1.158 5.797 3.708 0.4730 0.0842 -0.0326 35236TIP3 OH267216 2.708 4.198 7.886 0.3553 -0.3089 0.0342 35236TIP3 H167217 2.680 4.113 7.921 3.0798 -1.7739 -1.0608 35236TIP3 H267218 2.628 4.251 7.888 -1.6468 -3.0506 0.1972 35237TIP3 OH267219 2.360 1.211 8.958 -0.5084 0.0418 -0.5684 35237TIP3 H167220 2.324 1.264 8.887 3.0085 2.5391 -0.7573 35237TIP3 H267221 2.298 1.138 8.968 -2.6911 1.1716 -4.1278 35238TIP3 OH267222 12.108 1.032 1.049 0.7817 0.0100 0.1055 35238TIP3 H167223 12.108 0.970 1.122 1.4036 1.1711 1.1298 35238TIP3 H267224 0.009 1.000 0.990 -0.3506 -1.4603 -0.4705 35239TIP3 OH267225 3.395 9.374 0.115 0.3302 -0.0984 -0.2849 35239TIP3 H167226 3.424 9.408 0.031 -0.3899 1.7060 0.1450 35239TIP3 H267227 3.305 9.345 0.100 1.2074 -2.8212 -0.8666 35240TIP3 OH267228 5.310 4.384 10.481 -0.2086 0.2653 0.4303 35240TIP3 H167229 5.396 4.379 10.439 -0.5844 -1.2581 -0.2063 35240TIP3 H267230 5.252 4.415 10.412 -0.4481 -0.2210 0.4096 35241TIP3 OH267231 5.615 10.593 3.635 -0.1049 0.1145 0.0368 35241TIP3 H167232 5.579 10.677 3.662 -1.6328 -1.1296 2.1215 35241TIP3 H267233 5.709 10.600 3.652 -0.4882 0.7279 2.2111 35242TIP3 OH267234 11.002 10.959 2.664 0.0352 -0.0057 0.3551 35242TIP3 H167235 11.054 10.889 2.625 -1.3073 -0.9021 0.0801 35242TIP3 H267236 10.946 10.914 2.728 -0.5477 0.8673 0.4764 35243TIP3 OH267237 10.983 3.692 10.324 0.6259 0.1795 0.2349 35243TIP3 H167238 11.010 3.783 10.312 -2.4559 1.2976 0.9919 35243TIP3 H267239 10.956 3.663 10.237 -0.8137 0.8758 0.4357 35244TIP3 OH267240 0.551 9.887 0.435 -0.4877 -0.0968 -0.3323 35244TIP3 H167241 0.476 9.909 0.490 0.0883 0.9663 0.0619 35244TIP3 H267242 0.514 9.877 0.347 -1.0937 0.4700 -0.1476 35245TIP3 OH267243 9.786 4.053 2.299 -0.0723 0.2003 0.0129 35245TIP3 H167244 9.793 4.129 2.241 -0.0553 0.3288 0.1797 35245TIP3 H267245 9.789 4.091 2.387 -1.3204 0.1224 0.1000 35246TIP3 OH267246 0.441 1.780 2.610 -0.2383 -0.1688 0.0346 35246TIP3 H167247 0.391 1.843 2.661 0.4691 0.0791 0.4384 35246TIP3 H267248 0.415 1.796 2.520 -0.1176 0.6486 0.1403 35247TIP3 OH267249 7.020 11.274 0.444 -0.7202 -0.5548 -0.0062 35247TIP3 H167250 7.079 11.208 0.408 0.3283 -0.2495 1.0819 35247TIP3 H267251 7.078 11.339 0.483 -1.7774 0.0332 0.6323 35248TIP3 OH267252 10.502 1.861 10.424 -0.1379 -0.4782 -0.0385 35248TIP3 H167253 10.467 1.813 10.349 -1.1858 -0.1871 0.2469 35248TIP3 H267254 10.506 1.952 10.394 -1.9003 -0.1225 0.6838 35249TIP3 OH267255 10.173 12.106 8.739 -0.1264 -0.0065 0.3087 35249TIP3 H167256 10.245 12.067 8.689 -0.1408 -1.0763 1.0978 35249TIP3 H267257 10.107 12.037 8.744 -1.5158 1.1660 -0.9549 35250TIP3 OH267258 1.291 3.144 0.146 0.4609 -0.3579 0.3966 35250TIP3 H167259 1.379 3.180 0.148 0.8025 -1.1021 -0.4913 35250TIP3 H267260 1.255 3.172 0.062 -0.3463 0.3543 0.9554 35251TIP3 OH267261 8.332 2.765 2.608 -0.4829 0.1840 -0.7684 35251TIP3 H167262 8.354 2.846 2.655 -2.5142 -0.1113 0.8373 35251TIP3 H267263 8.368 2.695 2.663 -0.8627 -0.0788 -0.8462 35252TIP3 OH267264 7.110 8.621 1.539 -0.3233 -0.3895 0.1545 35252TIP3 H167265 7.104 8.704 1.586 1.4452 0.2302 -0.6155 35252TIP3 H267266 7.181 8.634 1.477 -0.9120 -2.0345 -0.9443 35253TIP3 OH267267 1.307 11.626 3.668 0.0044 0.2903 -0.0152 35253TIP3 H167268 1.365 11.670 3.606 -1.1274 -0.1245 -1.4148 35253TIP3 H267269 1.268 11.697 3.718 -0.3271 0.7660 -0.9235 35254TIP3 OH267270 9.989 11.297 7.784 0.5631 -0.2872 -0.1189 35254TIP3 H167271 9.961 11.366 7.844 -1.7193 -0.4078 -0.9483 35254TIP3 H267272 10.009 11.343 7.702 -2.4967 -0.5945 -1.1891 35255TIP3 OH267273 10.170 10.858 9.921 -0.4794 0.0014 -0.5091 35255TIP3 H167274 10.136 10.904 9.998 -0.5244 0.8664 -1.0336 35255TIP3 H267275 10.110 10.785 9.908 -1.3848 0.7518 -0.6426 35256TIP3 OH267276 7.691 8.794 9.285 0.1002 0.0024 -0.2382 35256TIP3 H167277 7.644 8.718 9.318 -0.4566 -0.0508 -1.1268 35256TIP3 H267278 7.784 8.772 9.296 -0.0040 -1.5103 -1.9525 35257TIP3 OH267279 8.040 0.331 9.649 0.3715 0.7266 -0.2481 35257TIP3 H167280 8.108 0.394 9.673 0.3952 1.1860 -1.4585 35257TIP3 H267281 7.995 0.372 9.575 -0.6866 0.0539 0.0062 35258TIP3 OH267282 1.232 2.291 10.511 0.0009 -1.1418 0.1964 35258TIP3 H167283 1.157 2.351 10.510 -0.0448 -1.1880 -1.1851 35258TIP3 H267284 1.257 2.285 10.603 0.1948 1.2195 0.3539 35259TIP3 OH267285 7.243 9.600 1.940 -0.4376 -0.2053 -0.3698 35259TIP3 H167286 7.178 9.533 1.923 -0.9131 -0.0505 0.7883 35259TIP3 H267287 7.202 9.682 1.910 0.2056 -0.4023 -1.9386 35260TIP3 OH267288 10.345 7.467 8.310 0.2473 0.2464 -0.2776 35260TIP3 H167289 10.317 7.453 8.220 -0.3919 1.0643 -0.2189 35260TIP3 H267290 10.410 7.538 8.305 0.7206 -0.1690 -0.1641 35261TIP3 OH267291 6.634 12.068 2.927 0.3024 -0.2308 0.2156 35261TIP3 H167292 6.718 12.055 2.972 0.0150 -2.7847 0.1522 35261TIP3 H267293 6.577 12.000 2.961 -2.3152 2.3257 1.3416 35262TIP3 OH267294 2.996 10.479 10.555 0.1671 1.0323 0.5009 35262TIP3 H167295 2.923 10.524 10.512 -0.1243 0.1896 0.0795 35262TIP3 H267296 2.954 10.411 10.609 0.6445 0.0109 -0.3653 35263TIP3 OH267297 10.871 9.969 9.169 -0.2027 -0.4630 0.1903 35263TIP3 H167298 10.923 9.918 9.231 -1.5724 0.3810 2.0932 35263TIP3 H267299 10.913 10.055 9.167 -0.5350 -0.2934 0.4463 35264TIP3 OH267300 0.482 9.295 1.096 0.3579 -1.0800 0.2775 35264TIP3 H167301 0.512 9.350 1.169 -1.9653 0.6950 0.0122 35264TIP3 H267302 0.450 9.215 1.138 -1.0416 -0.0436 1.2759 35265TIP3 OH267303 11.116 11.487 8.590 0.0543 -0.2985 -0.0441 35265TIP3 H167304 11.069 11.565 8.618 0.3325 -0.4024 0.7228 35265TIP3 H267305 11.204 11.497 8.627 1.1537 0.5911 -2.6121 35266TIP3 OH267306 10.607 5.824 2.099 0.0410 0.2270 -0.0756 35266TIP3 H167307 10.547 5.843 2.171 0.2961 -1.5971 0.6632 35266TIP3 H267308 10.691 5.808 2.141 -0.0754 -2.0991 -0.6007 35267TIP3 OH267309 7.615 11.229 9.394 0.1652 -0.0189 -0.5473 35267TIP3 H167310 7.590 11.300 9.335 -0.6419 1.1614 1.1294 35267TIP3 H267311 7.710 11.234 9.400 0.0277 1.8164 0.5710 35268TIP3 OH267312 4.853 3.952 9.536 0.4465 0.4462 0.0212 35268TIP3 H167313 4.862 4.040 9.500 -0.7833 1.0644 1.1707 35268TIP3 H267314 4.899 3.954 9.619 -3.1310 1.3829 2.1975 35269TIP3 OH267315 7.790 7.098 8.238 0.1304 0.8570 -0.3498 35269TIP3 H167316 7.816 7.023 8.292 0.7336 2.4034 1.6180 35269TIP3 H267317 7.871 7.147 8.224 -0.7124 2.9051 1.3291 35270TIP3 OH267318 8.341 0.360 8.079 0.4017 1.4124 -0.8390 35270TIP3 H167319 8.313 0.422 8.147 -1.2874 0.5568 -0.6996 35270TIP3 H267320 8.263 0.348 8.024 0.7592 -0.3886 -1.0152 35271TIP3 OH267321 3.057 1.216 1.219 0.1625 -0.1042 0.3588 35271TIP3 H167322 3.114 1.247 1.289 1.2438 -1.0533 -0.0667 35271TIP3 H267323 3.025 1.295 1.176 0.4949 0.4555 1.1313 35272TIP3 OH267324 2.555 7.600 0.630 -0.1153 -0.3262 0.0214 35272TIP3 H167325 2.630 7.593 0.689 0.5562 -0.9548 -0.8855 35272TIP3 H267326 2.558 7.690 0.598 -0.1893 -0.1309 0.5597 35273TIP3 OH267327 5.396 10.424 9.167 -0.1938 0.2038 0.2765 35273TIP3 H167328 5.396 10.461 9.256 -1.7448 0.1835 0.3085 35273TIP3 H267329 5.472 10.366 9.166 0.2868 0.7769 1.3467 35274TIP3 OH267330 0.784 6.718 7.534 -0.2777 -0.2787 -0.2445 35274TIP3 H167331 0.708 6.771 7.510 1.0716 1.5013 -0.8098 35274TIP3 H267332 0.778 6.642 7.477 -1.4629 -0.0244 -0.4973 35275TIP3 OH267333 10.543 3.098 1.063 0.0195 0.1405 -0.7722 35275TIP3 H167334 10.568 3.146 0.984 1.6256 -0.6346 -0.7920 35275TIP3 H267335 10.596 3.138 1.132 1.0872 -1.2738 -0.7243 35276TIP3 OH267336 9.058 5.529 9.045 0.0597 -0.2395 0.1632 35276TIP3 H167337 9.052 5.490 9.132 0.7018 0.0697 0.3528 35276TIP3 H267338 9.129 5.481 9.002 -1.7774 -2.0402 -1.0813 35277TIP3 OH267339 6.561 7.746 1.859 -0.0941 0.1807 0.2638 35277TIP3 H167340 6.483 7.770 1.908 0.3393 0.6374 0.7388 35277TIP3 H267341 6.538 7.663 1.817 0.1678 -1.3620 2.8744 35278TIP3 OH267342 9.518 8.349 8.009 -0.1778 -0.0813 -0.0032 35278TIP3 H167343 9.603 8.344 7.966 -0.5443 1.8420 -1.0398 35278TIP3 H267344 9.459 8.385 7.943 -1.7334 -0.9625 0.8254 35279TIP3 OH267345 6.098 0.805 2.884 0.1889 0.2851 -0.3242 35279TIP3 H167346 6.155 0.757 2.824 -0.1186 -0.6667 0.1364 35279TIP3 H267347 6.056 0.871 2.829 -2.8250 -2.7558 -2.1019 35280TIP3 OH267348 7.123 1.525 2.192 0.3431 -0.1139 0.0940 35280TIP3 H167349 7.066 1.538 2.117 -1.4160 -0.7113 1.2548 35280TIP3 H267350 7.068 1.480 2.257 1.6282 0.8046 1.9225 35281TIP3 OH267351 12.162 11.526 9.785 0.5084 -0.1237 0.0252 35281TIP3 H167352 12.093 11.536 9.720 1.2808 1.2384 -0.6080 35281TIP3 H267353 12.129 11.458 9.844 -0.2102 -1.4050 -1.7643 35282TIP3 OH267354 4.817 6.541 2.611 0.3358 0.7582 0.0015 35282TIP3 H167355 4.897 6.585 2.639 1.0101 -0.4518 0.0639 35282TIP3 H267356 4.814 6.555 2.516 0.4629 1.0518 0.0397 35283TIP3 OH267357 11.295 0.641 7.885 0.0567 0.5349 -0.0382 35283TIP3 H167358 11.316 0.729 7.853 1.7933 0.1304 -0.1116 35283TIP3 H267359 11.320 0.583 7.813 1.4388 -0.1891 0.9661 35284TIP3 OH267360 8.099 9.000 9.655 -0.0550 0.0517 1.2028 35284TIP3 H167361 8.038 8.940 9.697 0.8478 -0.6527 1.5331 35284TIP3 H267362 8.047 9.041 9.585 -1.1897 0.2463 2.1232 35285TIP3 OH267363 0.922 4.973 8.082 0.3772 -0.4666 0.1985 35285TIP3 H167364 0.945 4.954 7.991 1.3076 -1.2647 0.5839 35285TIP3 H267365 0.838 4.928 8.094 1.0415 -1.7693 0.1882 35286TIP3 OH267366 2.436 7.382 3.685 -0.0566 -0.5401 0.5521 35286TIP3 H167367 2.405 7.302 3.642 1.6818 -0.6686 -0.5153 35286TIP3 H267368 2.516 7.406 3.639 0.1874 1.0913 1.7183 35287TIP3 OH267369 6.571 9.279 8.309 -0.6290 -0.0463 0.5915 35287TIP3 H167370 6.489 9.299 8.263 -0.8048 -0.5645 0.6740 35287TIP3 H267371 6.562 9.324 8.393 0.3052 2.1504 -0.3807 35288TIP3 OH267372 8.348 6.103 7.742 0.1490 -0.0886 0.7732 35288TIP3 H167373 8.272 6.049 7.766 -1.0359 1.1888 0.0692 35288TIP3 H267374 8.343 6.109 7.647 1.9270 -1.0537 0.5875 35289TIP3 OH267375 11.431 5.202 1.777 -0.6411 -0.1575 0.0976 35289TIP3 H167376 11.373 5.243 1.713 0.9246 1.2184 -0.5050 35289TIP3 H267377 11.501 5.265 1.790 1.3820 -2.2237 -0.1269 35290TIP3 OH267378 7.640 7.501 10.908 -0.0427 -0.4361 -0.1334 35290TIP3 H167379 7.670 7.418 10.945 -0.8420 -0.0371 1.4953 35290TIP3 H267380 7.715 7.560 10.915 0.2513 -0.7642 -0.4906 35291TIP3 OH267381 9.664 1.295 9.054 0.3855 0.1560 -0.2628 35291TIP3 H167382 9.695 1.342 8.977 -0.7000 -0.2107 -0.9577 35291TIP3 H267383 9.734 1.303 9.118 2.0296 -0.9051 -1.8453 35292TIP3 OH267384 5.894 5.854 10.592 0.4886 0.2230 0.2251 35292TIP3 H167385 5.971 5.806 10.563 0.7428 0.2715 0.7848 35292TIP3 H267386 5.928 5.915 10.659 0.3951 2.0550 -1.3146 35293TIP3 OH267387 9.746 8.574 1.189 -0.0178 -0.4416 0.4612 35293TIP3 H167388 9.808 8.647 1.195 -0.1807 -0.1516 -1.0263 35293TIP3 H267389 9.801 8.496 1.180 0.1510 -0.2023 -0.6813 35294TIP3 OH267390 0.559 6.139 7.525 0.0928 0.1775 0.7893 35294TIP3 H167391 0.585 6.228 7.552 1.8148 -0.1486 0.3397 35294TIP3 H267392 0.541 6.147 7.432 -0.7848 0.2566 0.9611 35295TIP3 OH267393 5.895 2.733 4.231 -0.3826 0.1039 -0.0695 35295TIP3 H167394 5.919 2.802 4.293 -0.8902 -0.2657 0.5476 35295TIP3 H267395 5.805 2.710 4.254 -0.1443 -0.9157 -0.1179 35296TIP3 OH267396 1.967 4.221 1.981 0.0397 -0.1214 0.0134 35296TIP3 H167397 1.882 4.229 2.025 -1.0752 -2.6693 -1.4667 35296TIP3 H267398 1.980 4.306 1.939 0.1680 1.6855 3.3407 35297TIP3 OH267399 6.254 1.489 0.216 0.3353 -0.2992 -0.0995 35297TIP3 H167400 6.330 1.439 0.247 0.7372 0.2088 -0.2492 35297TIP3 H267401 6.199 1.424 0.172 -0.5788 -1.1843 2.2109 35298TIP3 OH267402 1.458 9.791 7.154 -0.0801 0.0160 0.0533 35298TIP3 H167403 1.405 9.824 7.081 -1.0682 0.5426 0.9923 35298TIP3 H267404 1.518 9.729 7.113 -0.2491 0.6969 -1.2969 35299TIP3 OH267405 10.325 11.549 0.062 0.1178 -0.4542 -0.2697 35299TIP3 H167406 10.339 11.618 0.126 -0.7858 -1.0051 0.5585 35299TIP3 H267407 10.395 11.560 11.065 1.3887 -0.2219 1.1117 35300TIP3 OH267408 8.142 11.493 9.112 -0.4733 -0.1864 -0.1883 35300TIP3 H167409 8.209 11.549 9.073 0.0950 -0.6266 0.1383 35300TIP3 H267410 8.064 11.509 9.059 -0.8082 2.1497 0.8754 35301TIP3 OH267411 1.740 9.408 1.256 -0.1590 -0.4147 0.4376 35301TIP3 H167412 1.694 9.411 1.341 -1.1316 -0.5713 -0.0712 35301TIP3 H267413 1.812 9.347 1.271 -2.1993 -3.0577 0.2866 35302TIP3 OH267414 3.447 1.704 2.136 0.3379 -0.6520 -0.1649 35302TIP3 H167415 3.430 1.697 2.043 1.5734 0.0069 -0.4640 35302TIP3 H267416 3.366 1.673 2.178 -0.6678 0.1269 -1.4472 35303TIP3 OH267417 6.140 0.766 7.812 -0.7157 0.2568 0.0625 35303TIP3 H167418 6.074 0.762 7.881 -1.4727 0.8313 -0.6060 35303TIP3 H267419 6.133 0.854 7.777 0.0252 0.1421 -0.3943 35304TIP3 OH267420 3.181 11.761 3.414 -0.2952 -0.2900 -0.4348 35304TIP3 H167421 3.202 11.780 3.506 -0.3698 0.9180 -0.6556 35304TIP3 H267422 3.186 11.666 3.408 -2.4629 -0.5933 1.3690 35305TIP3 OH267423 4.262 0.701 10.853 0.0074 0.0963 -0.0317 35305TIP3 H167424 4.292 0.785 10.820 -1.6203 0.5128 -0.5464 35305TIP3 H267425 4.185 0.723 10.906 -2.2904 -1.2527 -2.5787 35306TIP3 OH267426 5.581 9.422 10.050 0.1714 0.5377 -0.1012 35306TIP3 H167427 5.633 9.428 9.970 0.5919 1.7861 0.2548 35306TIP3 H267428 5.497 9.461 10.027 0.3597 1.0784 0.1126 35307TIP3 OH267429 8.699 3.578 0.321 0.2533 -0.2850 0.6449 35307TIP3 H167430 8.693 3.573 0.226 -1.7425 2.0407 0.5564 35307TIP3 H267431 8.629 3.521 0.353 -1.7024 1.8644 0.5039 35308TIP3 OH267432 0.811 9.526 0.489 0.3509 0.0373 0.1367 35308TIP3 H167433 0.877 9.595 0.494 1.4834 -0.9998 -0.0294 35308TIP3 H267434 0.762 9.545 0.409 0.0247 1.1704 0.5842 35309TIP3 OH267435 0.232 2.490 9.941 -0.6458 0.0137 0.6563 35309TIP3 H167436 0.165 2.427 9.914 -1.2719 0.0567 2.0298 35309TIP3 H267437 0.240 2.477 10.035 0.6163 0.6682 0.6544 35310TIP3 OH267438 0.929 11.280 8.639 -0.0117 -0.1416 0.4460 35310TIP3 H167439 0.891 11.344 8.580 -0.3706 -0.0501 0.7757 35310TIP3 H267440 0.967 11.332 8.710 2.1554 -0.1078 -0.6457 35311TIP3 OH267441 1.559 0.330 0.657 -0.3879 0.1601 0.0703 35311TIP3 H167442 1.643 0.315 0.700 -0.6756 -1.4963 0.1378 35311TIP3 H267443 1.509 0.382 0.719 -1.3437 -3.3574 2.5884 35312TIP3 OH267444 12.121 2.231 0.631 -0.0120 0.1769 0.3659 35312TIP3 H167445 12.073 2.211 0.551 0.7178 -0.6349 0.1175 35312TIP3 H267446 12.094 2.164 0.693 -0.3309 0.6109 0.7043 35313TIP3 OH267447 7.886 9.529 9.221 -0.0629 0.1960 -0.2584 35313TIP3 H167448 7.919 9.575 9.143 -0.6087 0.6947 -0.2047 35313TIP3 H267449 7.926 9.443 9.217 -0.9954 -0.2152 -1.7520 35314TIP3 OH267450 10.589 5.924 1.036 0.0465 0.2464 -0.3965 35314TIP3 H167451 10.609 5.925 0.942 1.7316 0.3216 -0.0803 35314TIP3 H267452 10.620 5.839 1.066 0.2638 0.5422 0.2307 35315TIP3 OH267453 0.359 8.114 8.415 -0.7545 -0.4371 0.2799 35315TIP3 H167454 0.424 8.179 8.387 -0.0892 -0.3751 1.9019 35315TIP3 H267455 0.278 8.142 8.371 0.2434 -0.4280 -1.6439 35316TIP3 OH267456 1.632 1.359 4.298 0.7023 0.0000 1.1223 35316TIP3 H167457 1.662 1.450 4.303 -1.0800 0.5722 2.6147 35316TIP3 H267458 1.542 1.366 4.265 0.1566 -1.1021 2.3041 35317TIP3 OH267459 4.529 3.391 0.758 0.1527 0.0054 -0.1200 35317TIP3 H167460 4.566 3.315 0.712 0.8660 -0.4488 1.1408 35317TIP3 H267461 4.577 3.394 0.841 -0.8211 1.0222 0.4338 35318TIP3 OH267462 5.090 3.853 10.213 0.5531 0.0860 0.3976 35318TIP3 H167463 5.181 3.826 10.218 0.2532 -0.7530 2.0710 35318TIP3 H267464 5.081 3.893 10.126 2.1804 -0.9447 -0.2788 35319TIP3 OH267465 5.381 10.498 9.444 0.0662 -0.4004 0.1527 35319TIP3 H167466 5.447 10.512 9.512 0.4446 -0.5327 -0.1821 35319TIP3 H267467 5.355 10.406 9.454 -2.1591 0.3402 2.1193 35320TIP3 OH267468 10.990 9.381 2.653 0.1368 -0.2879 -0.8388 35320TIP3 H167469 10.898 9.403 2.669 0.5380 1.6925 -0.9945 35320TIP3 H267470 10.988 9.290 2.624 -1.4210 -1.5027 2.4826 35321TIP3 OH267471 5.443 4.380 10.165 0.3742 0.7547 -0.2731 35321TIP3 H167472 5.534 4.354 10.152 0.7842 1.3391 1.1849 35321TIP3 H267473 5.435 4.464 10.121 0.5044 0.6600 -0.4785 35322TIP3 OH267474 11.425 7.908 9.889 -0.1963 -0.1964 0.7660 35322TIP3 H167475 11.496 7.956 9.848 -0.5898 -0.5142 -0.3230 35322TIP3 H267476 11.368 7.881 9.817 -1.7343 0.5437 1.6422 35323TIP3 OH267477 7.072 0.375 3.970 0.3680 0.1775 0.9882 35323TIP3 H167478 7.100 0.427 3.894 0.7371 1.3941 1.9197 35323TIP3 H267479 6.994 0.329 3.940 -0.1849 1.5459 0.2156 35324TIP3 OH267480 10.387 1.152 7.067 -0.0080 -0.2679 -0.2971 35324TIP3 H167481 10.345 1.129 7.150 0.7475 1.9748 0.7823 35324TIP3 H267482 10.478 1.125 7.077 0.1802 0.3815 -0.2286 35325TIP3 OH267483 2.257 9.541 8.241 -0.1251 0.4395 0.3558 35325TIP3 H167484 2.230 9.539 8.149 1.6303 1.8486 -0.2461 35325TIP3 H267485 2.241 9.452 8.272 -1.0041 0.0015 -1.2188 35326TIP3 OH267486 6.522 2.694 9.044 -0.2925 0.3186 -0.3212 35326TIP3 H167487 6.470 2.624 9.082 1.6139 -1.8341 -1.3926 35326TIP3 H267488 6.608 2.685 9.085 0.4931 0.8471 -1.7638 35327TIP3 OH267489 5.233 9.213 0.166 -0.4239 -0.1299 -0.3811 35327TIP3 H167490 5.218 9.302 0.135 0.9957 -0.6185 -2.6980 35327TIP3 H267491 5.313 9.185 0.121 -1.2449 -2.8345 -0.3343 35328TIP3 OH267492 2.833 4.191 0.440 0.0611 -0.5963 0.5484 35328TIP3 H167493 2.900 4.257 0.453 -0.0038 -0.6694 1.2971 35328TIP3 H267494 2.876 4.108 0.460 0.5665 -0.9830 -1.7697 35329TIP3 OH267495 10.767 9.235 3.464 -1.1431 0.0303 0.4532 35329TIP3 H167496 10.854 9.208 3.435 -0.4818 1.1671 1.2688 35329TIP3 H267497 10.724 9.154 3.489 0.7872 -0.3809 2.8689 35330TIP3 OH267498 6.171 8.397 0.458 -0.5779 -0.3491 -0.1501 35330TIP3 H167499 6.256 8.378 0.418 -0.0355 1.8352 -0.1768 35330TIP3 H267500 6.108 8.390 0.386 -0.3290 -1.1348 -0.3069 35331TIP3 OH267501 1.714 1.502 7.200 0.5403 0.2016 0.1388 35331TIP3 H167502 1.666 1.585 7.192 -1.0610 -0.6933 0.0407 35331TIP3 H267503 1.715 1.466 7.111 -0.2648 -0.6514 0.4531 35332TIP3 OH267504 10.379 6.105 0.992 -0.2821 -0.4244 0.5206 35332TIP3 H167505 10.446 6.037 0.990 0.0414 -0.1937 2.2483 35332TIP3 H267506 10.403 6.161 1.066 -1.0351 1.0700 -0.3172 35333TIP3 OH267507 10.034 10.799 0.693 0.3160 0.4884 -0.0434 35333TIP3 H167508 9.980 10.838 0.761 1.0250 1.8318 -0.2132 35333TIP3 H267509 10.013 10.850 0.614 0.1779 -0.4487 -0.6226 35334TIP3 OH267510 7.616 7.150 8.055 -0.1077 -0.0427 0.1880 35334TIP3 H167511 7.683 7.110 8.110 1.1136 0.2767 -0.9948 35334TIP3 H267512 7.534 7.132 8.099 0.9411 3.1077 4.0065 35335TIP3 OH267513 7.851 1.318 9.087 0.1693 -0.5302 0.0777 35335TIP3 H167514 7.839 1.298 8.994 1.9384 -1.2759 -0.0390 35335TIP3 H267515 7.933 1.367 9.090 0.9141 -1.7869 1.3682 35336TIP3 OH267516 7.557 1.522 0.534 -0.3391 -0.0433 0.2079 35336TIP3 H167517 7.609 1.592 0.574 0.4716 -0.9323 0.7518 35336TIP3 H267518 7.485 1.507 0.595 -0.6788 0.5079 -0.0533 35337TIP3 OH267519 5.422 9.157 8.978 0.2140 0.3697 0.0834 35337TIP3 H167520 5.496 9.106 9.012 -0.4326 -0.9336 -0.3606 35337TIP3 H267521 5.348 9.129 9.032 -0.0293 1.4050 0.2990 35338TIP3 OH267522 6.207 11.990 7.282 -0.1224 -0.1485 -0.1399 35338TIP3 H167523 6.138 12.012 7.220 0.9720 1.1543 -0.9278 35338TIP3 H267524 6.215 12.067 7.338 -0.0451 -0.7196 0.6650 35339TIP3 OH267525 2.852 8.594 6.990 0.3198 -0.6918 -0.0136 35339TIP3 H167526 2.888 8.566 6.905 -1.6477 -1.4056 -0.6882 35339TIP3 H267527 2.828 8.685 6.977 0.3721 -0.6914 -0.1050 35340TIP3 OH267528 1.141 7.800 0.188 0.1273 -0.1197 1.3018 35340TIP3 H167529 1.109 7.710 0.190 -4.9402 1.3692 1.4171 35340TIP3 H267530 1.103 7.841 0.265 -1.8135 3.0919 -1.1004 35341TIP3 OH267531 9.219 9.928 8.202 0.2560 -0.1636 0.1017 35341TIP3 H167532 9.233 9.931 8.107 0.1227 -0.5429 0.0662 35341TIP3 H267533 9.234 9.836 8.225 0.9306 0.0559 0.5542 35342TIP3 OH267534 6.970 10.718 11.010 0.1960 -0.7619 -0.0907 35342TIP3 H167535 6.919 10.688 0.018 -2.6442 0.6720 -1.2948 35342TIP3 H267536 6.909 10.715 10.937 1.9536 0.7985 -1.7331 35343TIP3 OH267537 6.115 10.553 0.367 -0.6762 0.8893 0.4678 35343TIP3 H167538 6.173 10.508 0.427 -0.3756 -0.7454 -0.9671 35343TIP3 H267539 6.162 10.633 0.343 1.2222 -0.5467 -0.9185 35344TIP3 OH267540 10.224 3.041 9.697 -0.1406 0.4748 -0.0470 35344TIP3 H167541 10.292 3.039 9.629 0.6183 -0.3596 0.7065 35344TIP3 H267542 10.209 2.949 9.719 -2.3497 0.5595 -0.9633 35345TIP3 OH267543 4.305 7.437 10.882 0.3926 -0.6049 -0.0869 35345TIP3 H167544 4.337 7.407 10.966 -0.6346 -0.7477 0.2717 35345TIP3 H267545 4.381 7.478 10.840 1.1373 -1.3413 0.5153 35346TIP3 OH267546 6.083 6.462 0.368 0.0736 0.3584 -0.3193 35346TIP3 H167547 6.017 6.456 0.437 -0.4270 -0.2665 -0.8299 35346TIP3 H267548 6.101 6.555 0.359 0.1717 0.4401 0.6729 35347TIP3 OH267549 0.443 12.034 1.434 0.1825 -0.0316 -0.7510 35347TIP3 H167550 0.366 11.984 1.459 0.0803 -0.6839 -2.2457 35347TIP3 H267551 0.462 12.006 1.345 2.6209 -0.4377 -0.1658 35348TIP3 OH267552 9.564 7.722 0.741 -0.1067 -0.0710 0.3779 35348TIP3 H167553 9.545 7.758 0.827 0.5998 -1.3273 1.0969 35348TIP3 H267554 9.479 7.701 0.704 -0.4587 1.2535 0.4051 35349TIP3 OH267555 0.273 3.158 10.315 0.6009 -0.0713 0.4923 35349TIP3 H167556 0.314 3.171 10.401 0.5712 1.6049 0.3045 35349TIP3 H267557 0.319 3.085 10.276 0.5922 -0.8897 1.9529 35350TIP3 OH267558 0.752 3.795 0.052 0.4990 -0.0690 0.1989 35350TIP3 H167559 0.678 3.825 0.105 0.5109 0.0938 0.1240 35350TIP3 H267560 0.798 3.875 0.028 1.0739 -0.2066 0.7968 35351TIP3 OH267561 7.254 0.346 4.167 -0.4217 0.3809 0.3033 35351TIP3 H167562 7.204 0.366 4.246 0.1701 0.5953 0.6323 35351TIP3 H267563 7.190 0.346 4.096 -1.0553 -0.3764 0.8638 35352TIP3 OH267564 7.090 9.418 9.477 -0.6491 -0.3805 -0.0579 35352TIP3 H167565 7.142 9.368 9.540 -0.1785 -0.5797 -0.5986 35352TIP3 H267566 7.154 9.455 9.417 -0.9123 1.4180 0.6899 35353TIP3 OH267567 11.252 6.185 7.268 0.0222 0.1803 -0.1757 35353TIP3 H167568 11.316 6.253 7.247 2.0203 -1.7599 -0.6982 35353TIP3 H267569 11.233 6.143 7.185 0.4612 -1.2496 0.4194 35354TIP3 OH267570 5.170 11.736 9.374 -0.4703 0.1729 0.6278 35354TIP3 H167571 5.261 11.709 9.382 -0.4227 0.0101 -0.3481 35354TIP3 H267572 5.171 11.831 9.386 -0.1049 0.2347 0.1112 35355TIP3 OH267573 6.433 3.444 9.949 -0.3257 0.0929 -0.1064 35355TIP3 H167574 6.483 3.525 9.938 -1.0170 0.6014 0.3974 35355TIP3 H267575 6.350 3.473 9.987 -0.5001 -0.8805 0.2620 35356TIP3 OH267576 5.247 8.583 10.370 -1.0909 -0.0347 0.4189 35356TIP3 H167577 5.181 8.652 10.362 -1.5854 -0.7562 -3.0840 35356TIP3 H267578 5.277 8.568 10.281 3.6095 -0.0560 1.7763 35357TIP3 OH267579 1.012 2.507 9.412 0.1819 0.1893 0.1148 35357TIP3 H167580 0.959 2.586 9.427 -0.3293 -0.1793 0.2490 35357TIP3 H267581 1.097 2.528 9.451 -0.5893 -0.0984 2.0386 35358TIP3 OH267582 8.968 0.195 8.207 -0.1517 0.2783 0.6469 35358TIP3 H167583 9.053 0.229 8.179 -0.7610 1.5677 0.2600 35358TIP3 H267584 8.973 0.192 8.303 0.8284 -1.0884 0.5804 35359TIP3 OH267585 9.807 4.949 4.191 -0.1600 0.0192 0.3953 35359TIP3 H167586 9.714 4.961 4.207 -0.5080 -1.3082 -0.5251 35359TIP3 H267587 9.815 4.861 4.156 1.3780 0.3065 -0.0685 35360TIP3 OH267588 4.695 11.951 2.083 -0.6244 -0.2676 0.3590 35360TIP3 H167589 4.637 11.960 2.159 -1.4607 -1.2721 -0.1273 35360TIP3 H267590 4.775 11.995 2.109 -1.0862 -0.1184 1.6263 35361TIP3 OH267591 10.331 2.833 0.123 -0.0364 0.4800 0.1859 35361TIP3 H167592 10.237 2.814 0.123 0.1680 -0.6174 -0.0064 35361TIP3 H267593 10.337 2.929 0.121 -1.1466 0.5506 -0.5245 35362TIP3 OH267594 5.838 8.919 6.820 -0.9111 -0.0757 -0.5009 35362TIP3 H167595 5.851 8.969 6.900 0.1158 0.7737 -1.1832 35362TIP3 H267596 5.876 8.973 6.751 0.8221 -2.0387 -1.1832 35363TIP3 OH267597 12.132 10.099 1.602 0.6538 -0.2029 0.8480 35363TIP3 H167598 12.085 10.060 1.527 2.1359 -2.0832 0.8260 35363TIP3 H267599 12.062 10.135 1.657 -0.5912 -0.2293 -0.6331 35364TIP3 OH267600 11.036 2.238 8.161 0.7886 -0.3481 -0.6232 35364TIP3 H167601 11.085 2.296 8.220 -0.5320 0.4224 -0.2428 35364TIP3 H267602 10.968 2.294 8.123 -0.4686 -1.6063 -0.3149 35365TIP3 OH267603 3.745 0.253 11.005 0.0567 -0.0290 -0.2649 35365TIP3 H167604 3.730 0.254 10.911 -0.2844 -2.0246 -0.2835 35365TIP3 H267605 3.671 0.301 11.042 -0.7850 -0.7723 -0.9429 35366TIP3 OH267606 8.905 7.756 1.232 0.2801 0.5013 0.1255 35366TIP3 H167607 8.886 7.664 1.250 -1.5175 0.6092 -1.0201 35366TIP3 H267608 8.827 7.803 1.261 0.7656 1.5528 -0.2292 35367TIP3 OH267609 0.199 10.123 1.930 -0.0021 -0.1551 -0.4987 35367TIP3 H167610 0.254 10.055 1.968 -0.6972 -0.0449 0.7604 35367TIP3 H267611 0.238 10.206 1.959 -0.0639 -0.0480 -0.7162 35368TIP3 OH267612 4.037 1.016 1.289 0.1319 -0.5262 -0.0735 35368TIP3 H167613 3.949 0.997 1.322 0.7036 0.0843 1.9957 35368TIP3 H267614 4.095 0.975 1.353 1.3206 1.4949 0.2354 35369TIP3 OH267615 5.089 12.017 8.676 -0.4580 -0.7208 0.0797 35369TIP3 H167616 5.163 12.067 8.641 1.2276 -2.5442 0.8333 35369TIP3 H267617 5.061 12.068 8.753 -0.7009 0.5152 -0.7930 35370TIP3 OH267618 6.642 8.691 7.972 -0.2311 -0.6673 0.3422 35370TIP3 H167619 6.625 8.687 7.878 -1.9434 1.0778 0.5244 35370TIP3 H267620 6.639 8.600 8.001 -1.5003 -1.0884 -0.9991 35371TIP3 OH267621 4.992 8.804 3.415 -0.2086 -0.4843 0.5828 35371TIP3 H167622 5.045 8.738 3.459 -0.5501 -0.6671 0.7286 35371TIP3 H267623 4.902 8.771 3.422 -0.2784 -0.4700 -0.1701 35372TIP3 OH267624 5.619 8.381 9.636 -0.4512 0.1599 -0.0946 35372TIP3 H167625 5.539 8.353 9.591 -0.6609 -1.1962 1.0761 35372TIP3 H267626 5.594 8.462 9.681 -0.6360 0.7376 -1.1973 35373TIP3 OH267627 10.194 6.242 8.703 0.2027 0.1655 0.1276 35373TIP3 H167628 10.288 6.226 8.712 0.6201 1.6122 -1.1293 35373TIP3 H267629 10.162 6.167 8.652 1.0141 0.4604 -0.8632 35374TIP3 OH267630 11.163 4.117 0.648 0.5861 -0.3066 -0.0430 35374TIP3 H167631 11.241 4.103 0.702 1.4275 1.5146 -0.6880 35374TIP3 H267632 11.178 4.065 0.569 -0.3757 -2.5047 1.1650 35375TIP3 OH267633 1.277 8.123 2.326 -0.4289 -0.3158 0.1162 35375TIP3 H167634 1.274 8.211 2.363 -2.0665 -0.5200 0.5555 35375TIP3 H267635 1.292 8.137 2.232 2.0233 0.2691 0.5323 35376TIP3 OH267636 4.294 10.595 9.087 0.3420 -0.5163 -0.4223 35376TIP3 H167637 4.291 10.499 9.095 0.3321 -0.4041 1.3859 35376TIP3 H267638 4.205 10.623 9.110 -0.1245 -0.1319 -2.5666 35377TIP3 OH267639 0.174 0.538 1.481 0.2485 -0.1466 -0.5992 35377TIP3 H167640 0.167 0.617 1.428 0.3705 0.3416 0.0957 35377TIP3 H267641 0.234 0.482 1.433 1.3083 0.7806 -0.3870 35378TIP3 OH267642 12.018 10.849 9.790 0.3976 -0.3361 0.1570 35378TIP3 H167643 12.060 10.908 9.728 0.4159 -0.0428 0.4450 35378TIP3 H267644 12.075 10.772 9.794 1.0977 0.2026 0.7989 35379TIP3 OH267645 2.351 2.163 8.505 0.1182 0.6124 0.0210 35379TIP3 H167646 2.311 2.091 8.555 -0.1408 0.1270 -0.8607 35379TIP3 H267647 2.408 2.119 8.442 0.3057 1.2087 -0.2294 35380TIP3 OH267648 5.800 2.102 1.685 -0.2999 -0.2678 -0.3433 35380TIP3 H167649 5.870 2.096 1.620 -0.4045 0.4645 -0.5397 35380TIP3 H267650 5.730 2.048 1.650 -0.2845 -0.0275 -0.7558 35381TIP3 OH267651 7.183 2.401 8.321 -0.4062 -0.2079 -0.2485 35381TIP3 H167652 7.167 2.383 8.414 -3.6785 0.5331 -0.5362 35381TIP3 H267653 7.216 2.318 8.286 0.9193 -0.4897 1.5431 35382TIP3 OH267654 0.004 4.958 0.973 -0.3732 0.0980 -0.2607 35382TIP3 H167655 0.098 4.948 0.984 -0.2770 0.9696 -0.2016 35382TIP3 H267656 12.135 4.937 1.059 -0.2966 -0.8772 -0.4565 35383TIP3 OH267657 10.345 0.858 9.746 0.0651 0.2903 0.1804 35383TIP3 H167658 10.377 0.802 9.817 -0.9512 0.3643 0.7056 35383TIP3 H267659 10.335 0.798 9.671 -0.7645 -0.1849 0.6645 35384TIP3 OH267660 10.079 7.761 2.270 -0.9172 -0.2624 -0.2502 35384TIP3 H167661 10.051 7.678 2.310 1.0648 -0.2093 1.4052 35384TIP3 H267662 10.074 7.745 2.176 -3.8531 -1.0744 -0.0623 35385TIP3 OH267663 1.277 0.133 1.256 0.2259 0.0869 0.1988 35385TIP3 H167664 1.213 0.161 1.321 0.8217 -1.2888 1.4147 35385TIP3 H267665 1.326 0.213 1.235 -1.1802 0.9379 0.0037 35386TIP3 OH267666 6.217 2.632 0.323 0.2668 -0.0702 -0.0322 35386TIP3 H167667 6.193 2.718 0.290 -0.0520 0.6948 2.0030 35386TIP3 H267668 6.312 2.629 0.315 0.5114 1.3373 1.6617 35387TIP3 OH267669 8.649 7.638 8.084 -0.1320 0.6416 0.5362 35387TIP3 H167670 8.642 7.658 8.178 -1.4808 -1.6832 1.0244 35387TIP3 H267671 8.742 7.627 8.068 0.0205 -2.1706 2.4867 35388TIP3 OH267672 11.589 11.775 7.106 0.2751 0.2552 0.2110 35388TIP3 H167673 11.637 11.797 7.026 0.5933 0.5260 0.4747 35388TIP3 H267674 11.554 11.858 7.137 -0.3931 0.0572 0.0086 35389TIP3 OH267675 3.950 7.659 9.372 -0.1269 0.2491 0.9645 35389TIP3 H167676 4.030 7.633 9.418 0.9974 1.3923 -0.2709 35389TIP3 H267677 3.928 7.583 9.319 -0.5523 -0.5046 2.1771 35390TIP3 OH267678 5.856 10.084 10.132 -0.5922 -0.2343 0.5906 35390TIP3 H167679 5.850 10.003 10.183 -0.9479 -0.9543 -0.5622 35390TIP3 H267680 5.807 10.066 10.052 -0.0775 0.8754 0.0019 35391TIP3 OH267681 8.599 3.545 3.570 0.0761 -0.0332 -0.1684 35391TIP3 H167682 8.559 3.519 3.487 1.1381 0.1373 -0.7503 35391TIP3 H267683 8.542 3.508 3.637 -2.8175 2.7144 -0.8551 35392TIP3 OH267684 6.487 2.703 9.346 -0.0048 -0.4721 -0.2053 35392TIP3 H167685 6.466 2.624 9.297 0.1572 -1.3691 1.1039 35392TIP3 H267686 6.448 2.775 9.295 -1.4984 -1.5433 -0.6381 35393TIP3 OH267687 5.416 9.859 9.891 0.1269 0.1192 0.3678 35393TIP3 H167688 5.494 9.821 9.851 1.1627 3.2837 -0.9916 35393TIP3 H267689 5.445 9.886 9.978 0.3241 0.5088 0.1853 35394TIP3 OH267690 6.887 0.983 8.009 0.5936 0.2684 0.0081 35394TIP3 H167691 6.897 1.023 7.923 3.1047 -0.3756 -0.0814 35394TIP3 H267692 6.844 0.899 7.992 1.0616 0.1479 -0.6357 35395TIP3 OH267693 3.360 11.008 8.074 -0.2148 -0.1626 -0.6867 35395TIP3 H167694 3.328 11.060 8.148 -0.3145 0.5616 -1.2287 35395TIP3 H267695 3.451 11.038 8.062 -0.5131 0.4506 -1.4860 35396TIP3 OH267696 4.091 7.504 0.044 -0.0999 0.1948 -0.5617 35396TIP3 H167697 4.131 7.505 11.025 0.1587 3.1557 -0.5110 35396TIP3 H267698 4.165 7.502 0.105 -0.2354 -0.2951 -0.4072 35397TIP3 OH267699 10.278 5.391 2.254 0.1912 0.3377 -0.4456 35397TIP3 H167700 10.300 5.333 2.181 -1.8325 -0.8839 -0.1684 35397TIP3 H267701 10.293 5.338 2.332 0.9793 1.1491 -0.0325 35398TIP3 OH267702 3.026 9.235 1.198 -0.6272 -0.4262 0.0666 35398TIP3 H167703 3.092 9.248 1.130 -0.1015 0.7662 0.7844 35398TIP3 H267704 3.051 9.153 1.241 -0.9196 -1.1549 -1.1008 35399TIP3 OH267705 12.057 10.994 1.615 -0.2973 -0.8855 0.3439 35399TIP3 H167706 12.009 10.964 1.538 -0.5377 -0.3187 0.2648 35399TIP3 H267707 12.063 11.089 1.604 -1.7659 -0.5690 1.8095 35400TIP3 OH267708 5.131 11.389 0.246 -0.4990 -0.1724 -0.0517 35400TIP3 H167709 5.099 11.365 0.333 0.4203 0.7325 0.5647 35400TIP3 H267710 5.055 11.430 0.204 -0.5913 0.6182 0.8425 35401TIP3 OH267711 11.142 7.153 10.014 -0.1411 -0.3830 -0.0782 35401TIP3 H167712 11.147 7.137 9.920 -1.8558 -1.5746 -0.0141 35401TIP3 H267713 11.053 7.185 10.028 -0.1288 -0.8712 1.2087 35402TIP3 OH267714 2.536 6.998 0.455 0.4062 0.2493 -0.7012 35402TIP3 H167715 2.523 7.089 0.428 -2.2554 1.1573 2.8464 35402TIP3 H267716 2.587 7.005 0.536 -2.2273 -1.0587 1.1728 35403TIP3 OH267717 9.784 2.815 0.675 0.8620 0.1291 0.0443 35403TIP3 H167718 9.852 2.781 0.735 1.4374 0.4343 -0.4266 35403TIP3 H267719 9.705 2.768 0.701 1.3365 -0.5303 0.3494 35404TIP3 OH267720 7.727 1.095 2.255 -0.2971 0.5558 -0.0517 35404TIP3 H167721 7.702 1.069 2.166 -2.6990 0.5669 0.5650 35404TIP3 H267722 7.787 1.169 2.242 -1.0717 0.9452 -1.6523 35405TIP3 OH267723 2.477 9.260 8.429 -0.0418 -0.1984 0.4087 35405TIP3 H167724 2.392 9.302 8.417 -0.3602 -0.8454 0.3617 35405TIP3 H267725 2.498 9.275 8.521 0.0831 0.4914 0.2714 35406TIP3 OH267726 0.987 4.841 2.672 0.0284 0.0296 -0.1991 35406TIP3 H167727 1.070 4.794 2.669 0.9834 1.5601 0.8533 35406TIP3 H267728 0.992 4.903 2.600 -0.4084 -0.1615 -0.3987 35407TIP3 OH267729 6.398 1.082 0.329 0.3306 0.0976 -0.2417 35407TIP3 H167730 6.447 1.000 0.335 -0.2992 -0.2267 0.5453 35407TIP3 H267731 6.306 1.056 0.334 0.1416 0.9337 1.4618 35408TIP3 OH267732 11.545 6.580 6.978 -0.5639 0.4695 -0.1383 35408TIP3 H167733 11.546 6.668 6.940 -1.6154 1.4990 2.0365 35408TIP3 H267734 11.625 6.539 6.946 -0.9496 1.5317 -2.6739 35409TIP3 OH267735 6.250 0.049 7.433 -0.1804 0.3003 -0.1895 35409TIP3 H167736 6.292 0.135 7.442 0.9141 -0.0101 -1.8260 35409TIP3 H267737 6.226 0.025 7.522 0.3076 1.8997 0.4217 35410TIP3 OH267738 0.554 8.543 10.324 0.4361 -0.1910 -0.4153 35410TIP3 H167739 0.574 8.480 10.393 0.2791 -0.4443 -0.6025 35410TIP3 H267740 0.509 8.492 10.256 1.1269 -0.0725 -0.9781 35411TIP3 OH267741 7.417 5.651 2.288 -0.6578 -0.0707 -0.6140 35411TIP3 H167742 7.454 5.588 2.350 1.5533 2.3614 0.7337 35411TIP3 H267743 7.327 5.664 2.318 -0.6561 -1.3777 0.0457 35412TIP3 OH267744 9.553 2.269 2.480 -0.0288 0.4017 0.2698 35412TIP3 H167745 9.482 2.309 2.429 -0.0780 0.2609 0.2258 35412TIP3 H267746 9.543 2.175 2.463 -0.4058 0.3062 1.0004 35413TIP3 OH267747 5.850 0.280 2.081 -0.1584 0.1408 0.3526 35413TIP3 H167748 5.825 0.370 2.098 -0.4325 0.7796 -2.7871 35413TIP3 H267749 5.791 0.251 2.011 1.5409 -1.5843 -0.4756 35414TIP3 OH267750 2.111 10.952 2.476 -0.2181 -0.8503 -0.1263 35414TIP3 H167751 2.123 10.947 2.571 -1.6186 -0.3124 0.1009 35414TIP3 H267752 2.115 10.861 2.446 -1.1162 -1.1562 0.6387 35415TIP3 OH267753 10.798 9.513 3.837 0.5913 0.0865 0.7166 35415TIP3 H167754 10.720 9.550 3.796 0.3847 -0.0498 0.9858 35415TIP3 H267755 10.820 9.438 3.781 0.1226 -0.2899 1.0343 35416TIP3 OH267756 6.035 2.013 0.301 0.5203 0.1882 0.4992 35416TIP3 H167757 5.999 2.063 0.228 0.3243 -0.9578 -0.2160 35416TIP3 H267758 6.130 2.023 0.293 0.4715 0.9169 0.7261 35417TIP3 OH267759 2.023 0.986 1.839 0.2506 -0.5905 0.2311 35417TIP3 H167760 1.943 1.028 1.870 0.6998 0.8366 -0.4800 35417TIP3 H267761 2.055 0.936 1.915 0.2247 1.1394 1.4320 35418TIP3 OH267762 1.365 10.528 8.882 0.7499 -0.5298 0.0386 35418TIP3 H167763 1.433 10.564 8.825 -0.1462 2.2537 0.5778 35418TIP3 H267764 1.389 10.557 8.970 -1.6794 1.6489 0.1092 35419TIP3 OH267765 11.915 7.709 3.151 0.1509 0.3792 0.3971 35419TIP3 H167766 11.900 7.802 3.170 -2.2614 0.3004 -0.7428 35419TIP3 H267767 11.828 7.669 3.157 0.6437 -1.2683 -1.9187 35420TIP3 OH267768 10.856 1.444 10.956 0.2326 0.0659 0.1757 35420TIP3 H167769 10.835 1.510 10.890 0.7189 2.1187 1.9232 35420TIP3 H267770 10.829 1.361 10.918 -1.2307 1.3677 -1.8049 35421TIP3 OH267771 6.852 1.070 3.396 -0.0713 0.0429 -0.0023 35421TIP3 H167772 6.906 1.095 3.471 -0.7281 0.3123 0.3899 35421TIP3 H267773 6.890 1.119 3.323 0.8034 -0.5052 0.0645 35422TIP3 OH267774 2.711 1.203 8.679 0.5748 -0.5750 -0.5256 35422TIP3 H167775 2.619 1.184 8.660 0.1073 -0.1585 1.1620 35422TIP3 H267776 2.732 1.279 8.625 0.4399 -1.6388 -2.1497 35423TIP3 OH267777 2.203 11.744 0.540 0.0283 0.3694 0.2779 35423TIP3 H167778 2.117 11.724 0.504 0.2072 -0.3595 0.2306 35423TIP3 H267779 2.242 11.805 0.478 0.2155 -0.6441 -0.6288 35424TIP3 OH267780 8.478 4.237 1.918 0.2967 0.2840 -0.0405 35424TIP3 H167781 8.481 4.317 1.971 1.5419 0.5019 -0.4206 35424TIP3 H267782 8.421 4.178 1.969 -0.3117 1.2485 0.4422 35425TIP3 OH267783 10.459 7.646 2.716 -0.2308 -0.1951 -0.1799 35425TIP3 H167784 10.507 7.663 2.797 0.1365 0.6418 -0.5711 35425TIP3 H267785 10.497 7.564 2.683 -2.8024 -2.6302 2.3110 35426TIP3 OH267786 4.217 1.720 8.481 0.6010 -0.5286 0.6463 35426TIP3 H167787 4.128 1.688 8.494 0.1002 1.4150 2.7130 35426TIP3 H267788 4.206 1.805 8.437 1.7220 -1.7624 -2.3174 35427TIP3 OH267789 6.118 6.408 8.014 0.0766 0.6276 -0.2198 35427TIP3 H167790 6.095 6.364 7.932 -1.1240 2.3308 -0.8529 35427TIP3 H267791 6.050 6.381 8.076 0.9948 -0.6745 0.2657 35428TIP3 OH267792 7.034 3.151 9.804 -0.1210 0.9885 -0.3697 35428TIP3 H167793 7.051 3.242 9.831 -0.0780 1.2854 -1.3750 35428TIP3 H267794 6.945 3.134 9.834 -0.7589 1.9376 -1.6247 35429TIP3 OH267795 5.738 11.783 2.021 0.4790 0.3814 0.5130 35429TIP3 H167796 5.661 11.728 2.004 -0.7730 1.9942 0.6851 35429TIP3 H267797 5.743 11.788 2.116 1.7657 -0.9776 0.5374 35430TIP3 OH267798 10.543 0.458 2.148 -0.0650 -0.1547 0.4595 35430TIP3 H167799 10.593 0.379 2.171 -0.8274 -0.1587 2.2922 35430TIP3 H267800 10.530 0.451 2.054 1.2964 -1.3804 0.3103 35431TIP3 OH267801 4.160 9.139 2.532 -0.4296 0.1882 -0.7451 35431TIP3 H167802 4.254 9.153 2.522 -0.5468 0.1286 -2.1456 35431TIP3 H267803 4.120 9.221 2.505 -0.8113 -0.1816 -1.3396 35432TIP3 OH267804 10.988 6.850 2.367 -0.3368 -0.4782 0.2979 35432TIP3 H167805 10.893 6.859 2.365 -0.3877 -0.1307 2.2567 35432TIP3 H267806 11.002 6.761 2.399 -0.0152 -0.3711 0.4547 35433TIP3 OH267807 5.029 5.257 1.477 -0.7113 0.1264 -0.6754 35433TIP3 H167808 4.967 5.211 1.534 -0.6912 -0.5945 -1.2173 35433TIP3 H267809 5.111 5.210 1.488 -0.5723 0.3197 -0.8882 35434TIP3 OH267810 4.561 0.869 9.467 0.1998 0.1714 -0.3938 35434TIP3 H167811 4.633 0.879 9.404 -1.4038 -0.0152 -2.3348 35434TIP3 H267812 4.537 0.777 9.462 -2.3268 0.8231 -2.3560 35435TIP3 OH267813 1.920 0.931 2.174 0.0119 -0.5569 0.7693 35435TIP3 H167814 1.987 0.994 2.196 0.2404 -0.4394 -0.2033 35435TIP3 H267815 1.866 0.974 2.108 -1.3956 -0.4239 1.9420 35436TIP3 OH267816 11.170 8.508 8.764 0.3360 1.0103 -0.0790 35436TIP3 H167817 11.074 8.514 8.765 0.2104 -0.4535 1.0776 35436TIP3 H267818 11.195 8.516 8.856 1.3307 1.2598 -0.3592 35437TIP3 OH267819 6.807 2.233 8.846 -0.0315 0.1314 -0.0129 35437TIP3 H167820 6.819 2.144 8.878 -1.3437 0.5904 1.9540 35437TIP3 H267821 6.738 2.226 8.780 -0.2886 -0.2943 0.2987 35438TIP3 OH267822 8.025 2.726 0.731 -0.0417 0.4591 0.6217 35438TIP3 H167823 8.025 2.695 0.640 0.0702 0.3595 0.6559 35438TIP3 H267824 7.968 2.664 0.777 2.7830 -1.7616 1.3946 35439TIP3 OH267825 6.516 8.110 0.709 0.6853 0.2530 0.2163 35439TIP3 H167826 6.554 8.135 0.792 3.2993 -0.5348 -0.6436 35439TIP3 H267827 6.485 8.192 0.670 -0.1753 0.6708 1.7287 35440TIP3 OH267828 6.867 5.265 10.816 -0.2048 -0.6624 0.2007 35440TIP3 H167829 6.837 5.322 10.886 0.3965 -2.1372 1.7223 35440TIP3 H267830 6.905 5.324 10.751 -2.1748 0.8647 0.3361 35441TIP3 OH267831 7.113 9.811 11.037 0.2437 0.5706 0.1534 35441TIP3 H167832 7.123 9.716 11.034 0.4191 0.6113 -1.4865 35441TIP3 H267833 7.033 9.826 0.020 0.8230 -0.3821 1.3869 35442TIP3 OH267834 1.776 8.241 1.271 0.7571 -0.1884 0.1797 35442TIP3 H167835 1.765 8.182 1.196 1.8379 -0.3510 0.1415 35442TIP3 H267836 1.700 8.223 1.326 0.0603 -0.2281 -0.7630 35443TIP3 OH267837 1.950 10.864 8.988 -0.4230 0.1720 -0.1078 35443TIP3 H167838 1.868 10.835 9.029 -1.8276 2.2074 -1.2683 35443TIP3 H267839 1.936 10.957 8.971 2.3091 0.6822 -0.0332 35444TIP3 OH267840 8.127 6.922 10.478 0.6617 0.2992 0.6430 35444TIP3 H167841 8.154 6.982 10.548 1.1002 2.7338 -1.4462 35444TIP3 H267842 8.189 6.939 10.407 -1.0502 -0.4378 -1.1316 35445TIP3 OH267843 4.511 4.937 1.413 -0.3038 -0.3258 0.5401 35445TIP3 H167844 4.465 4.853 1.408 1.8740 -1.5235 -0.8145 35445TIP3 H267845 4.543 4.942 1.503 -0.6247 -0.8272 0.6834 35446TIP3 OH267846 7.038 1.002 1.181 0.4486 -0.2665 0.0757 35446TIP3 H167847 6.981 1.013 1.257 -1.1539 -1.0859 -0.9603 35446TIP3 H267848 7.040 1.089 1.140 -0.9949 -0.4658 -0.4823 35447TIP3 OH267849 4.806 9.222 1.162 0.1505 0.3865 -0.0864 35447TIP3 H167850 4.865 9.290 1.196 -0.5674 0.6284 0.7286 35447TIP3 H267851 4.719 9.254 1.184 -0.2444 -0.3654 -0.5328 35448TIP3 OH267852 5.215 12.017 0.562 -0.0406 0.3238 -0.4291 35448TIP3 H167853 5.154 12.002 0.634 0.1214 3.0670 0.3710 35448TIP3 H267854 5.284 11.953 0.576 0.0482 0.8641 1.9807 35449TIP3 OH267855 11.656 10.345 3.056 0.1237 -0.0841 0.0966 35449TIP3 H167856 11.688 10.401 2.985 0.2939 -0.8162 -0.4086 35449TIP3 H267857 11.703 10.375 3.134 -0.9001 1.5063 0.1620 35450TIP3 OH267858 8.092 11.061 1.717 0.3127 -0.7332 0.1697 35450TIP3 H167859 8.173 11.053 1.767 0.7851 -0.4535 -0.5312 35450TIP3 H267860 8.093 10.986 1.657 0.1663 -0.6053 0.0055 35451TIP3 OH267861 5.422 10.467 2.090 0.1386 -0.3295 -0.1199 35451TIP3 H167862 5.513 10.444 2.105 -0.1262 -0.5461 1.3104 35451TIP3 H267863 5.420 10.502 2.001 1.2882 -1.9100 -0.8053 35452TIP3 OH267864 7.258 5.136 9.571 -0.4347 -0.9002 -0.3007 35452TIP3 H167865 7.339 5.163 9.614 -0.5561 1.5211 -1.4248 35452TIP3 H267866 7.274 5.046 9.543 1.3469 -0.9251 0.6882 35453TIP3 OH267867 6.542 2.665 0.290 -0.1153 -0.0190 0.0620 35453TIP3 H167868 6.513 2.747 0.329 0.5161 0.3726 -0.2590 35453TIP3 H267869 6.615 2.690 0.233 -0.5089 -0.6715 -0.7635 35454TIP3 OH267870 0.314 4.560 10.493 -0.0201 0.0109 0.5059 35454TIP3 H167871 0.329 4.467 10.477 -0.7927 -0.4437 2.2319 35454TIP3 H267872 0.262 4.563 10.573 -2.7051 1.7931 -1.1378 35455TIP3 OH267873 6.639 2.356 3.926 -0.2767 -0.0059 -0.1251 35455TIP3 H167874 6.625 2.336 3.833 -1.5943 -1.6513 0.3695 35455TIP3 H267875 6.599 2.282 3.972 0.6141 0.6340 1.7560 35456TIP3 OH267876 0.547 1.911 10.192 0.0558 0.4227 0.1887 35456TIP3 H167877 0.593 1.830 10.211 -0.1954 0.4174 0.7973 35456TIP3 H267878 0.603 1.980 10.227 -1.6219 0.2877 3.5979 35457TIP3 OH267879 8.969 9.172 7.293 -0.6050 0.1031 -0.0156 35457TIP3 H167880 9.031 9.150 7.223 -1.0182 -0.3394 -0.2508 35457TIP3 H267881 8.932 9.256 7.266 -1.6544 -0.6371 -0.9695 35458TIP3 OH267882 4.542 8.043 9.221 0.1504 -0.2385 0.0062 35458TIP3 H167883 4.498 8.103 9.161 1.5539 -0.0537 -0.8904 35458TIP3 H267884 4.471 7.998 9.268 -0.9632 0.1676 -1.2508 35459TIP3 OH267885 2.687 6.790 0.566 -0.0159 1.0169 0.2938 35459TIP3 H167886 2.681 6.824 0.477 1.0691 0.3230 -0.0633 35459TIP3 H267887 2.666 6.697 0.558 4.5583 -0.2260 -0.1207 35460TIP3 OH267888 6.640 5.794 8.810 0.2562 -0.2103 0.1113 35460TIP3 H167889 6.681 5.878 8.792 -0.5597 0.0578 -0.5577 35460TIP3 H267890 6.566 5.815 8.867 0.6958 -0.6162 0.8426 35461TIP3 OH267891 10.273 0.722 0.436 -0.5752 0.2057 -0.6202 35461TIP3 H167892 10.290 0.684 0.350 1.9718 -0.5782 0.1464 35461TIP3 H267893 10.283 0.816 0.422 -0.4713 0.1117 -1.2314 35462TIP3 OH267894 1.432 5.384 2.499 -0.4356 -0.1937 -0.4884 35462TIP3 H167895 1.371 5.325 2.542 -1.5833 1.4285 0.2198 35462TIP3 H267896 1.399 5.472 2.518 1.0070 0.6982 -1.7632 35463TIP3 OH267897 7.502 8.602 8.467 -0.3699 -0.2004 0.7555 35463TIP3 H167898 7.585 8.576 8.505 -0.4362 -1.3372 0.1804 35463TIP3 H267899 7.524 8.671 8.404 0.2591 -0.9990 0.0722 35464TIP3 OH267900 5.201 0.081 8.988 -0.1917 -0.3737 -0.1595 35464TIP3 H167901 5.242 0.012 9.040 -0.4498 -1.1615 -0.9739 35464TIP3 H267902 5.274 0.119 8.938 0.1756 0.8394 1.2309 35465TIP3 OH267903 3.893 9.363 0.797 -0.1114 0.7167 -0.6422 35465TIP3 H167904 3.865 9.450 0.825 0.5315 1.1133 -1.1917 35465TIP3 H267905 3.939 9.378 0.715 0.1845 -0.1210 -0.6418 35466TIP3 OH267906 1.345 4.002 1.820 0.0036 0.2747 0.2691 35466TIP3 H167907 1.348 4.034 1.910 0.6859 -1.4408 0.8956 35466TIP3 H267908 1.269 3.943 1.818 -1.5544 2.1572 -1.0024 35467TIP3 OH267909 9.074 0.753 9.790 0.2710 -0.3071 -0.5513 35467TIP3 H167910 9.029 0.670 9.800 -0.9734 0.3342 -0.6795 35467TIP3 H267911 9.091 0.760 9.696 -1.4216 0.4692 -0.8338 35468TIP3 OH267912 9.824 11.819 9.905 -0.5595 0.2644 0.1018 35468TIP3 H167913 9.740 11.779 9.881 -1.0065 0.3336 1.4433 35468TIP3 H267914 9.834 11.893 9.845 -2.1483 1.0859 0.7766 35469TIP3 OH267915 10.419 11.235 8.947 0.1079 -0.0853 -0.3755 35469TIP3 H167916 10.358 11.231 8.874 -2.0365 1.5064 1.2152 35469TIP3 H267917 10.395 11.314 8.995 2.8714 0.1309 0.8606 35470TIP3 OH267918 0.513 8.300 8.264 -0.5611 -0.3213 0.1247 35470TIP3 H167919 0.451 8.358 8.220 -0.7365 -0.2931 0.4049 35470TIP3 H267920 0.592 8.353 8.273 0.2181 -0.9968 -2.0362 35471TIP3 OH267921 11.987 9.052 9.727 -0.3150 -0.5999 0.7145 35471TIP3 H167922 11.914 9.060 9.665 -0.2842 -0.2470 0.7190 35471TIP3 H267923 11.962 8.980 9.785 -0.5587 -0.6261 0.5768 35472TIP3 OH267924 2.927 4.312 0.713 -0.1048 0.0161 0.0114 35472TIP3 H167925 2.911 4.387 0.656 1.6715 0.2182 -0.2767 35472TIP3 H267926 2.843 4.295 0.755 -1.2434 0.4398 -1.9740 35473TIP3 OH267927 6.451 7.978 8.724 -0.1767 -0.5877 0.3615 35473TIP3 H167928 6.439 8.072 8.711 -1.1250 -0.7394 0.1018 35473TIP3 H267929 6.505 7.950 8.650 -0.0998 -0.2926 0.3059 35474TIP3 OH267930 2.215 2.775 2.899 0.0713 0.0202 -0.1552 35474TIP3 H167931 2.230 2.681 2.905 -0.3864 -0.3304 -3.1987 35474TIP3 H267932 2.266 2.812 2.971 0.1485 -2.5138 1.2195 35475TIP3 OH267933 11.866 6.099 8.812 0.5984 0.4562 -0.5398 35475TIP3 H167934 11.828 6.013 8.801 -0.1729 0.7731 -0.4082 35475TIP3 H267935 11.939 6.086 8.872 0.3048 -0.0551 -0.2949 35476TIP3 OH267936 10.040 8.959 2.776 0.2605 -0.7993 -0.3178 35476TIP3 H167937 10.060 9.047 2.808 0.1467 -0.7506 -0.3790 35476TIP3 H267938 9.955 8.939 2.815 -0.1811 -0.4844 -1.0895 35477TIP3 OH267939 4.842 2.651 2.106 0.4735 0.0092 -0.2618 35477TIP3 H167940 4.804 2.664 2.018 1.6348 0.5135 -0.7116 35477TIP3 H267941 4.861 2.557 2.110 -0.6765 -0.2332 -0.0732 35478TIP3 OH267942 10.286 2.766 2.831 -0.1991 -0.2976 -0.0529 35478TIP3 H167943 10.304 2.675 2.806 -0.2591 -0.4010 0.2843 35478TIP3 H267944 10.373 2.803 2.847 -0.2586 -0.9942 2.2794 35479TIP3 OH267945 11.714 1.711 0.410 0.5228 -0.1100 0.0181 35479TIP3 H167946 11.621 1.690 0.422 -0.4227 2.2429 -2.1700 35479TIP3 H267947 11.759 1.627 0.411 -1.6372 -1.3268 0.9783 35480TIP3 OH267948 7.206 11.645 3.973 -0.1429 0.2018 -0.1229 35480TIP3 H167949 7.230 11.704 4.045 -3.1945 0.6094 0.6990 35480TIP3 H267950 7.139 11.588 4.010 2.1923 -3.5258 -1.0969 35481TIP3 OH267951 4.423 7.691 1.432 0.1627 0.7530 0.1596 35481TIP3 H167952 4.491 7.633 1.466 -0.8252 -1.4259 -1.3713 35481TIP3 H267953 4.456 7.719 1.346 -0.0981 1.0995 0.1709 35482TIP3 OH267954 7.320 5.832 10.015 -0.1621 0.6606 0.2636 35482TIP3 H167955 7.310 5.864 9.925 -0.0503 -1.5006 -0.5847 35482TIP3 H267956 7.414 5.838 10.032 -0.1041 0.5166 0.0017 35483TIP3 OH267957 1.214 8.447 1.577 -0.0579 0.8691 -0.2543 35483TIP3 H167958 1.158 8.486 1.510 -2.1908 -0.4880 0.6358 35483TIP3 H267959 1.172 8.472 1.660 -1.1212 -2.5245 0.3719 35484TIP3 OH267960 6.087 0.457 2.990 0.2659 -0.3879 0.0538 35484TIP3 H167961 6.155 0.523 3.004 0.5782 -0.6772 -0.1111 35484TIP3 H267962 6.130 0.387 2.941 -0.4715 -0.0108 -1.1839 35485TIP3 OH267963 9.327 6.738 1.729 0.0052 -0.0614 -0.4848 35485TIP3 H167964 9.236 6.764 1.712 -0.5391 -0.3369 1.6939 35485TIP3 H267965 9.373 6.820 1.745 -0.1761 -0.0057 -0.2471 35486TIP3 OH267966 5.836 10.457 10.481 0.1789 -0.0893 -0.1601 35486TIP3 H167967 5.908 10.477 10.421 -0.9265 -0.6246 -1.7352 35486TIP3 H267968 5.777 10.401 10.431 -1.0568 -0.1491 1.2690 35487TIP3 OH267969 9.130 1.595 9.202 -0.3172 0.0343 -0.5944 35487TIP3 H167970 9.121 1.524 9.138 0.6536 0.1012 -0.8315 35487TIP3 H267971 9.057 1.583 9.262 -0.0672 -1.2786 -0.5226 35488TIP3 OH267972 11.337 1.264 3.061 0.2531 -0.6340 0.1426 35488TIP3 H167973 11.360 1.183 3.016 0.1402 -0.7619 0.3117 35488TIP3 H267974 11.353 1.333 2.997 0.5259 -0.7739 0.0610 35489TIP3 OH267975 10.090 4.593 9.717 -0.4038 0.2981 -0.9006 35489TIP3 H167976 10.180 4.607 9.687 -0.5933 0.8228 -1.2325 35489TIP3 H267977 10.048 4.678 9.709 -0.9084 0.0790 -0.6509 35490TIP3 OH267978 5.735 8.573 10.329 0.3256 -0.0744 0.1024 35490TIP3 H167979 5.668 8.620 10.280 0.0689 0.9548 1.3793 35490TIP3 H267980 5.817 8.616 10.306 0.4582 -0.8103 -0.8422 35491TIP3 OH267981 7.091 2.319 10.871 0.0664 0.0751 -0.2183 35491TIP3 H167982 7.117 2.380 10.802 0.6275 0.4109 0.2804 35491TIP3 H267983 7.050 2.373 10.938 0.9538 -0.0097 0.4208 35492TIP3 OH267984 7.796 5.083 1.645 -0.5219 0.1926 -0.2852 35492TIP3 H167985 7.750 5.151 1.596 -0.7120 -0.5272 -1.1173 35492TIP3 H267986 7.728 5.038 1.694 -0.2724 1.2683 1.1423 35493TIP3 OH267987 11.824 5.442 1.935 0.1315 -0.3108 -0.2180 35493TIP3 H167988 11.822 5.354 1.972 -4.7440 -0.5857 -0.5299 35493TIP3 H267989 11.839 5.500 2.010 -0.3621 -1.2354 0.6115 35494TIP3 OH267990 11.681 2.217 10.182 0.1774 -0.1011 -0.4793 35494TIP3 H167991 11.666 2.131 10.221 -0.7679 -0.2798 -1.1853 35494TIP3 H267992 11.602 2.267 10.202 -0.2957 -0.1725 -2.0408 35495TIP3 OH267993 5.479 3.973 1.117 -1.0754 0.1810 0.1199 35495TIP3 H167994 5.487 4.069 1.112 -1.8608 0.2659 0.3967 35495TIP3 H267995 5.501 3.952 1.208 -0.9198 0.0912 0.0634 35496TIP3 OH267996 7.076 2.459 2.147 0.8438 0.1029 0.0880 35496TIP3 H167997 7.025 2.527 2.192 2.7184 1.8760 -0.3355 35496TIP3 H267998 7.149 2.506 2.107 0.5401 -1.7185 -2.8994 35497TIP3 OH267999 5.307 8.050 1.106 -0.7645 0.3158 -0.7893 35497TIP3 H168000 5.226 8.042 1.054 -1.7725 4.6957 -0.2594 35497TIP3 H268001 5.362 8.109 1.055 0.4940 0.4520 0.6611 35498TIP3 OH268002 5.126 11.057 0.108 0.7603 -0.7276 0.0276 35498TIP3 H168003 5.201 11.115 0.116 0.6752 -0.5299 -0.5885 35498TIP3 H268004 5.090 11.053 0.197 -0.0795 1.2930 -0.1701 35499TIP3 OH268005 9.354 11.215 1.526 0.2546 0.1124 0.0173 35499TIP3 H168006 9.333 11.280 1.459 2.3310 -0.8113 -1.6623 35499TIP3 H268007 9.449 11.223 1.537 0.6234 -2.6917 -0.4217 35500TIP3 OH268008 10.274 3.662 1.966 -0.6988 0.0639 0.0358 35500TIP3 H168009 10.273 3.639 2.059 -0.6989 2.8453 0.8035 35500TIP3 H268010 10.239 3.751 1.963 0.7808 0.6457 -2.4586 35501TIP3 OH268011 6.456 7.572 9.853 -0.4730 -0.4442 0.5587 35501TIP3 H168012 6.540 7.540 9.822 -1.2990 -2.9973 0.7131 35501TIP3 H268013 6.468 7.667 9.863 2.0991 -0.6268 -0.1611 35502TIP3 OH268014 0.365 6.750 7.252 -0.6180 0.2207 -0.6088 35502TIP3 H168015 0.323 6.768 7.168 0.4917 0.8158 -1.0464 35502TIP3 H268016 0.426 6.822 7.265 -0.3089 -0.2026 0.4133 35503TIP3 OH268017 7.612 0.146 1.093 0.3122 1.1643 -0.4425 35503TIP3 H168018 7.554 0.212 1.131 0.4983 0.7010 0.6920 35503TIP3 H268019 7.648 0.100 1.169 -1.7413 -1.9586 -1.2102 35504TIP3 OH268020 9.452 0.015 2.104 -0.0393 -0.0234 0.3186 35504TIP3 H168021 9.358 0.031 2.097 0.0643 0.6905 0.5067 35504TIP3 H268022 9.470 0.016 2.199 -0.0525 -1.4402 0.3577 35505TIP3 OH268023 5.348 11.157 4.357 -0.2453 -0.3954 0.6471 35505TIP3 H168024 5.346 11.071 4.398 0.5877 -0.5727 0.3541 35505TIP3 H268025 5.358 11.219 4.429 -1.3357 -0.4936 0.8989 35506TIP3 OH268026 8.413 9.932 8.763 0.7591 -0.1781 -0.1500 35506TIP3 H168027 8.496 9.922 8.809 -0.0706 0.2626 1.5079 35506TIP3 H268028 8.405 10.027 8.750 0.1245 -0.1486 0.4480 35507TIP3 OH268029 6.302 3.437 0.464 0.2225 0.3070 -0.0810 35507TIP3 H168030 6.337 3.526 0.474 0.0643 0.5394 -1.4070 35507TIP3 H268031 6.254 3.439 0.381 -3.6860 0.2515 1.9389 35508TIP3 OH268032 11.721 11.045 0.105 -0.3874 -0.1103 -0.3759 35508TIP3 H168033 11.784 11.033 0.034 -0.3570 1.2285 -0.5863 35508TIP3 H268034 11.683 11.131 0.090 -1.2561 -0.3106 0.5561 35509TIP3 OH268035 11.472 9.734 2.068 -0.0273 0.0923 0.1128 35509TIP3 H168036 11.521 9.732 1.985 2.4932 -1.5979 1.4996 35509TIP3 H268037 11.431 9.648 2.074 -1.9262 0.9282 -0.2632 35510TIP3 OH268038 11.950 9.121 7.622 0.5629 -0.8927 0.0456 35510TIP3 H168039 11.884 9.055 7.646 -0.7832 0.1388 -0.6936 35510TIP3 H268040 11.957 9.114 7.527 -0.2538 0.5828 -0.1532 35511TIP3 OH268041 4.621 11.759 1.837 0.4422 -0.6075 0.4349 35511TIP3 H168042 4.644 11.772 1.929 -1.6494 -2.5003 1.3110 35511TIP3 H268043 4.612 11.664 1.828 -2.1872 -0.3026 -0.9525 35512TIP3 OH268044 1.641 2.442 3.653 -0.2615 -0.5408 -0.0873 35512TIP3 H168045 1.631 2.537 3.659 0.2325 -0.4447 -0.6858 35512TIP3 H268046 1.552 2.410 3.637 -0.4212 -0.1761 0.0486 35513TIP3 OH268047 6.709 11.996 7.925 0.8061 -0.0358 0.2565 35513TIP3 H168048 6.716 12.089 7.902 0.7191 -0.5247 -1.9371 35513TIP3 H268049 6.745 11.950 7.850 -1.2046 -1.8552 0.3158 35514TIP3 OH268050 9.976 3.972 1.427 -0.0984 0.0434 0.1484 35514TIP3 H168051 9.986 4.001 1.518 0.6219 -0.4624 0.2411 35514TIP3 H268052 9.924 3.893 1.432 -0.4077 0.2414 0.0795 35515TIP3 OH268053 0.527 7.769 10.425 0.1648 0.1165 0.2741 35515TIP3 H168054 0.620 7.764 10.445 0.1724 1.4445 0.6467 35515TIP3 H268055 0.496 7.679 10.431 1.2208 -0.2036 1.1487 35516TIP3 OH268056 11.895 6.613 0.433 -0.0022 0.7245 -0.8339 35516TIP3 H168057 11.886 6.531 0.384 -0.6971 0.6055 -0.5157 35516TIP3 H268058 11.836 6.603 0.508 0.0308 1.4492 -0.7078 35517TIP3 OH268059 3.936 1.990 0.029 0.2019 -0.0599 0.2838 35517TIP3 H168060 3.914 2.064 0.086 1.9405 0.6432 0.1019 35517TIP3 H268061 3.868 1.992 11.029 0.7414 2.0198 -0.2810 35518TIP3 OH268062 2.012 1.412 2.878 0.4194 -0.3286 -0.7198 35518TIP3 H168063 2.030 1.399 2.785 -0.2067 -0.6376 -0.8030 35518TIP3 H268064 2.067 1.348 2.923 1.0317 0.1001 -0.8484 35519TIP3 OH268065 2.819 10.207 10.225 0.0785 0.0359 0.2209 35519TIP3 H168066 2.896 10.244 10.180 -0.6772 0.8463 -0.4246 35519TIP3 H268067 2.753 10.276 10.221 -0.6245 -0.5830 0.9528 35520TIP3 OH268068 0.983 8.453 9.883 0.1194 0.1649 0.7456 35520TIP3 H168069 1.043 8.449 9.809 1.7447 1.6154 1.9107 35520TIP3 H268070 0.924 8.525 9.862 2.0237 2.1367 1.7989 35521TIP3 OH268071 1.424 11.106 10.611 -0.1260 -0.3036 -0.1921 35521TIP3 H168072 1.448 11.082 10.701 0.6980 1.3146 0.0611 35521TIP3 H268073 1.502 11.151 10.577 -0.3275 -1.1187 -1.8234 35522TIP3 OH268074 7.036 3.228 8.461 0.4713 0.0833 0.9236 35522TIP3 H168075 6.953 3.246 8.416 2.0674 -0.1945 -2.4211 35522TIP3 H268076 7.074 3.314 8.475 0.7943 0.1111 -0.0461 35523TIP3 OH268077 5.089 2.020 3.189 0.5977 0.2352 0.3587 35523TIP3 H168078 5.157 1.954 3.198 0.5503 0.4011 2.4076 35523TIP3 H268079 5.134 2.096 3.151 1.6193 0.3915 1.8248 35524TIP3 OH268080 6.619 4.257 8.401 0.0032 0.3487 0.0140 35524TIP3 H168081 6.637 4.286 8.312 -1.0446 0.1236 -0.2901 35524TIP3 H268082 6.527 4.280 8.416 -0.4160 -1.3277 0.3265 35525TIP3 OH268083 6.964 4.006 8.589 -0.2426 0.1018 0.2493 35525TIP3 H168084 6.884 4.057 8.583 -0.1618 0.4346 1.7096 35525TIP3 H268085 6.974 3.988 8.683 -0.0998 -2.3148 -0.1488 35526TIP3 OH268086 2.890 4.092 7.700 -0.2221 -0.2585 -0.4496 35526TIP3 H168087 2.806 4.114 7.739 0.0007 -1.3330 0.7180 35526TIP3 H268088 2.884 4.122 7.609 -1.1264 1.4333 0.1305 35527TIP3 OH268089 11.532 7.955 10.312 0.8101 -0.3437 0.0892 35527TIP3 H168090 11.458 7.985 10.259 0.1363 -1.3938 0.3854 35527TIP3 H268091 11.610 7.984 10.265 0.2283 -1.2605 -1.4934 35528TIP3 OH268092 3.616 5.672 0.363 0.4304 0.5322 0.4012 35528TIP3 H168093 3.652 5.696 0.448 0.3000 -1.9865 1.2452 35528TIP3 H268094 3.668 5.722 0.300 3.7998 -1.0180 1.6945 35529TIP3 OH268095 4.306 9.323 10.257 -0.8541 -0.1839 0.2471 35529TIP3 H168096 4.359 9.258 10.211 -0.8065 -0.8060 1.1363 35529TIP3 H268097 4.366 9.395 10.275 0.3095 -1.6369 2.8769 35530TIP3 OH268098 10.002 11.499 10.096 -0.1222 0.2055 0.4476 35530TIP3 H168099 9.912 11.469 10.084 -1.1318 1.9600 2.8839 35530TIP3 H268100 10.009 11.577 10.040 0.2897 -0.5564 -0.5972 35531TIP3 OH268101 9.192 11.053 8.311 0.0824 -0.1897 0.9787 35531TIP3 H168102 9.157 11.140 8.330 2.8236 1.9989 -2.7129 35531TIP3 H268103 9.279 11.053 8.350 1.7706 0.5593 -2.4292 35532TIP3 OH268104 8.923 11.070 2.520 -0.2348 0.0748 -0.0432 35532TIP3 H168105 8.847 11.092 2.574 1.1848 3.5401 0.8267 35532TIP3 H268106 8.889 11.065 2.431 -1.7983 -0.8361 0.5511 35533TIP3 OH268107 0.799 2.775 7.759 0.3006 -0.1926 0.0360 35533TIP3 H168108 0.714 2.803 7.726 0.6429 0.6027 -0.2120 35533TIP3 H268109 0.779 2.710 7.827 -0.4391 -1.5777 -1.4352 35534TIP3 OH268110 8.921 7.504 2.204 0.7917 -0.4694 -0.1945 35534TIP3 H168111 8.965 7.501 2.288 -1.2063 0.3930 0.9618 35534TIP3 H268112 8.885 7.416 2.192 1.5348 -0.7482 -0.4376 35535TIP3 OH268113 1.887 3.473 1.140 0.0448 0.1080 0.6009 35535TIP3 H168114 1.818 3.538 1.144 -1.0307 -0.9939 0.6238 35535TIP3 H268115 1.950 3.508 1.077 -0.9417 0.7624 -0.0411 35536TIP3 OH268116 11.321 2.787 10.458 -0.5639 0.6241 0.6147 35536TIP3 H168117 11.265 2.862 10.476 -2.3563 -0.5843 0.2718 35536TIP3 H268118 11.379 2.817 10.387 -0.1467 2.1733 1.5697 35537TIP3 OH268119 4.321 5.195 9.948 0.1137 0.1009 -0.2234 35537TIP3 H168120 4.340 5.129 10.014 -0.4132 -1.8195 -1.8905 35537TIP3 H268121 4.368 5.273 9.977 0.1454 -0.7579 2.2025 35538TIP3 OH268122 3.819 10.516 1.757 -0.8429 -0.3603 0.1787 35538TIP3 H168123 3.819 10.447 1.823 -1.3932 -0.8906 -0.3656 35538TIP3 H268124 3.728 10.547 1.753 -1.0426 -1.0101 -1.0046 35539TIP3 OH268125 3.832 11.288 2.250 -0.5220 0.0800 0.3605 35539TIP3 H168126 3.789 11.340 2.183 -1.6700 -2.2562 -0.8525 35539TIP3 H268127 3.766 11.278 2.319 -0.8984 -1.0410 -0.1426 35540TIP3 OH268128 1.809 10.539 8.238 -0.3388 -0.1716 0.2397 35540TIP3 H168129 1.806 10.603 8.309 1.3130 -1.5606 1.6522 35540TIP3 H268130 1.902 10.515 8.232 -0.8132 -1.9229 -0.7211 35541TIP3 OH268131 7.650 12.154 9.639 0.4910 -0.0322 0.1482 35541TIP3 H168132 7.578 12.167 9.577 0.6240 0.3610 0.0752 35541TIP3 H268133 7.728 12.143 9.584 0.4632 -0.6160 0.2232 35542TIP3 OH268134 7.924 0.400 10.915 -0.6396 0.6885 0.4726 35542TIP3 H168135 7.978 0.466 10.958 1.0177 -0.3441 0.0737 35542TIP3 H268136 7.856 0.380 10.979 2.4622 -1.7329 3.4271 35543TIP3 OH268137 4.222 9.675 1.436 -0.0956 -0.5871 -0.0170 35543TIP3 H168138 4.290 9.610 1.454 1.7599 1.5252 0.9461 35543TIP3 H268139 4.255 9.725 1.362 -0.8964 0.0812 0.0618 35544TIP3 OH268140 8.266 0.463 9.481 -0.2018 -0.0223 0.3752 35544TIP3 H168141 8.289 0.370 9.470 1.8249 0.5640 -0.7758 35544TIP3 H268142 8.186 0.474 9.430 -1.1669 -1.3556 1.5027 35545TIP3 OH268143 5.348 11.291 0.962 0.2159 -0.1254 -0.4664 35545TIP3 H168144 5.387 11.204 0.972 1.7586 0.6253 0.3883 35545TIP3 H268145 5.386 11.325 0.881 -1.8380 -0.9273 -1.8438 35546TIP3 OH268146 11.229 8.744 9.573 -0.2183 0.6517 0.1501 35546TIP3 H168147 11.209 8.772 9.662 -2.3421 1.4060 -0.5063 35546TIP3 H268148 11.254 8.824 9.527 1.6494 0.1500 0.2172 35547TIP3 OH268149 2.356 7.594 8.282 0.0590 0.5545 0.4576 35547TIP3 H168150 2.383 7.680 8.315 -0.2767 0.7422 0.2462 35547TIP3 H268151 2.276 7.574 8.330 0.1052 0.3855 0.4643 35548TIP3 OH268152 7.572 3.219 10.712 0.4234 0.2273 -0.6272 35548TIP3 H168153 7.534 3.248 10.794 1.3223 2.2256 -0.8654 35548TIP3 H268154 7.603 3.130 10.730 -1.3146 -0.1883 0.5156 35549TIP3 OH268155 8.737 10.091 0.766 0.2046 0.2050 -0.3839 35549TIP3 H168156 8.794 10.081 0.690 0.4493 -1.8377 0.0155 35549TIP3 H268157 8.671 10.023 0.755 -0.9359 1.1830 0.2358 35550TIP3 OH268158 3.900 8.309 9.142 0.6369 0.3463 0.1719 35550TIP3 H168159 3.892 8.360 9.222 0.2562 -0.9300 0.9709 35550TIP3 H268160 3.936 8.225 9.170 0.0554 -0.2898 -0.9137 35551TIP3 OH268161 11.530 6.046 2.997 -0.0022 -0.1947 -0.3624 35551TIP3 H168162 11.512 5.995 3.076 -0.9149 -1.0105 -1.0747 35551TIP3 H268163 11.507 6.136 3.022 -1.3791 -0.6050 -0.0115 35552TIP3 OH268164 2.473 4.572 10.742 0.4948 0.0382 0.2293 35552TIP3 H168165 2.395 4.517 10.741 -0.0209 0.7148 1.5010 35552TIP3 H268166 2.481 4.601 10.832 1.3641 1.1996 -0.1944 35553TIP3 OH268167 0.649 6.174 10.850 0.4973 -0.2057 0.5325 35553TIP3 H168168 0.679 6.208 10.765 3.1034 -1.6685 0.7666 35553TIP3 H268169 0.615 6.251 10.896 -0.0838 0.7971 -1.4378 35554TIP3 OH268170 0.660 10.579 10.060 0.5081 -0.7256 -0.2139 35554TIP3 H168171 0.692 10.651 10.004 2.2482 -1.4269 -0.1926 35554TIP3 H268172 0.640 10.508 9.998 -1.6097 -0.1506 -0.2763 35555TIP3 OH268173 4.340 5.741 4.210 -0.2184 -0.2143 0.4292 35555TIP3 H168174 4.316 5.706 4.124 0.6473 -0.4089 0.2556 35555TIP3 H268175 4.368 5.665 4.260 2.0498 0.2184 -0.0733 35556TIP3 OH268176 9.808 11.272 10.957 -0.0820 -0.5920 0.3231 35556TIP3 H168177 9.835 11.362 10.976 1.0780 -0.4182 -1.8376 35556TIP3 H268178 9.867 11.217 11.008 0.7075 -0.1321 -0.0862 35557TIP3 OH268179 12.115 6.047 3.104 -0.3397 0.4601 0.1784 35557TIP3 H168180 12.045 6.009 3.157 -2.4463 0.2538 -2.5165 35557TIP3 H268181 12.142 6.125 3.152 0.4904 -1.5346 3.2699 35558TIP3 OH268182 9.321 10.168 0.912 0.1839 0.0773 -0.2091 35558TIP3 H168183 9.325 10.264 0.914 -0.3301 0.1419 -1.5893 35558TIP3 H268184 9.410 10.141 0.891 0.1759 0.2869 -0.5203 35559TIP3 OH268185 0.192 6.522 3.438 -0.1633 -0.9233 -0.6937 35559TIP3 H168186 0.199 6.601 3.492 1.9310 -1.2833 -0.3578 35559TIP3 H268187 0.186 6.450 3.501 0.5729 -1.2151 -0.9464 35560TIP3 OH268188 0.257 2.751 0.801 -0.2364 -0.4208 0.7864 35560TIP3 H168189 0.289 2.671 0.759 1.2094 0.2822 0.5041 35560TIP3 H268190 0.215 2.721 0.881 1.2101 -1.3925 1.2093 35561TIP3 OH268191 0.413 8.879 7.890 0.7418 -0.1170 -0.0756 35561TIP3 H168192 0.357 8.802 7.894 2.4331 -1.3653 1.5718 35561TIP3 H268193 0.368 8.945 7.942 -0.7158 0.0698 -1.4886 35562TIP3 OH268194 4.242 0.953 9.789 -0.5536 -0.2080 -0.3595 35562TIP3 H168195 4.293 0.948 9.708 0.0829 -1.4184 0.0859 35562TIP3 H268196 4.161 0.998 9.765 -0.5075 -0.8423 -1.7329 35563TIP3 OH268197 10.557 4.329 2.512 0.0062 -0.4804 -0.6802 35563TIP3 H168198 10.505 4.358 2.438 -1.2199 0.8335 0.6196 35563TIP3 H268199 10.497 4.276 2.565 0.3055 0.0805 0.2565 35564TIP3 OH268200 5.790 3.814 10.327 0.3877 0.0814 0.3728 35564TIP3 H168201 5.764 3.901 10.296 -1.8148 -0.4456 0.5732 35564TIP3 H268202 5.751 3.754 10.265 1.5618 -0.7984 0.4600 35565TIP3 OH268203 3.554 10.271 1.808 -0.2722 -0.2938 -0.1014 35565TIP3 H168204 3.542 10.360 1.773 1.1622 -0.4114 -0.9322 35565TIP3 H268205 3.592 10.284 1.895 -3.5697 -0.0136 1.4674 35566TIP3 OH268206 0.262 0.571 10.719 0.2076 0.1124 -0.2313 35566TIP3 H168207 0.191 0.614 10.768 -0.7011 -1.6487 0.0791 35566TIP3 H268208 0.228 0.483 10.701 2.5986 -1.0313 0.5251 35567TIP3 OH268209 5.288 10.849 8.093 -0.0480 0.4576 0.2233 35567TIP3 H168210 5.296 10.754 8.100 0.3735 0.3590 -1.2699 35567TIP3 H268211 5.342 10.883 8.164 0.9183 -0.4158 -0.0774 35568TIP3 OH268212 9.083 5.052 3.734 -0.9452 0.4969 -0.3299 35568TIP3 H168213 9.133 5.111 3.678 -0.6242 1.5499 1.0337 35568TIP3 H268214 9.135 4.971 3.737 -0.0465 1.0768 -0.0855 35569TIP3 OH268215 1.973 6.324 2.134 -0.0657 0.1681 0.3613 35569TIP3 H168216 2.048 6.330 2.075 -1.2021 -2.2182 -1.4845 35569TIP3 H268217 1.969 6.232 2.160 -2.2096 0.2617 0.5915 35570TIP3 OH268218 11.220 6.117 7.762 -0.0333 0.0901 -0.5667 35570TIP3 H168219 11.250 6.153 7.679 -0.6240 0.8854 -0.4527 35570TIP3 H268220 11.272 6.163 7.828 0.2416 -0.3411 -0.4784 35571TIP3 OH268221 11.318 9.952 9.739 0.1135 0.1520 0.5541 35571TIP3 H168222 11.410 9.926 9.747 -0.2019 -1.1124 0.2391 35571TIP3 H268223 11.291 9.920 9.653 -0.3248 1.5314 0.1508 35572TIP3 OH268224 1.840 6.514 0.262 -0.3030 -0.1701 0.0988 35572TIP3 H168225 1.848 6.609 0.254 1.1449 -0.4162 -2.2713 35572TIP3 H268226 1.748 6.496 0.245 -0.0853 0.6461 -2.1742 35573TIP3 OH268227 11.696 9.741 0.164 -0.1836 -0.6034 -0.0442 35573TIP3 H168228 11.779 9.765 0.203 0.6248 1.0647 -2.5273 35573TIP3 H268229 11.674 9.657 0.203 2.6803 -1.1219 0.6569 35574TIP3 OH268230 7.857 6.572 9.170 0.2029 -0.1636 -0.1620 35574TIP3 H168231 7.818 6.583 9.257 0.2665 -0.4397 -0.0986 35574TIP3 H268232 7.792 6.521 9.122 0.3559 -0.3730 -0.1466 35575TIP3 OH268233 6.468 5.904 0.983 -0.3776 0.3767 0.0613 35575TIP3 H168234 6.488 5.814 0.958 1.1391 0.0427 2.2462 35575TIP3 H268235 6.522 5.958 0.925 1.5856 -0.3072 1.1462 35576TIP3 OH268236 0.388 6.915 0.146 -0.1752 0.5379 -0.0788 35576TIP3 H168237 0.357 6.831 0.111 -0.9866 0.7660 0.0726 35576TIP3 H268238 0.329 6.933 0.220 -0.2524 1.4318 -0.3512 35577TIP3 OH268239 10.864 8.984 10.526 -0.0172 0.0135 0.5942 35577TIP3 H168240 10.775 8.984 10.489 1.4776 0.9928 -3.4741 35577TIP3 H268241 10.870 9.068 10.572 -0.9552 0.2996 0.2362 35578TIP3 OH268242 10.171 2.029 0.923 0.3714 0.2731 -0.0302 35578TIP3 H168243 10.076 2.042 0.929 0.0580 -1.8853 0.6191 35578TIP3 H268244 10.200 2.032 1.014 0.5233 -1.4935 -0.0008 35579TIP3 OH268245 3.346 1.917 4.027 -0.3095 -0.3816 -0.3018 35579TIP3 H168246 3.273 1.905 3.966 0.1164 1.8460 -1.3522 35579TIP3 H268247 3.424 1.905 3.973 0.1248 -1.2271 0.4835 35580TIP3 OH268248 3.117 11.583 1.630 -0.4121 -0.0570 0.1899 35580TIP3 H168249 3.034 11.632 1.631 -0.8324 -0.7019 -0.9542 35580TIP3 H268250 3.157 11.607 1.547 -0.3857 -1.2498 -0.1535 35581TIP3 OH268251 8.116 2.369 1.890 0.1206 -0.0783 -0.5922 35581TIP3 H168252 8.156 2.337 1.971 -1.1515 0.4494 0.2821 35581TIP3 H268253 8.157 2.454 1.874 0.8733 -0.4899 -0.9021 35582TIP3 OH268254 3.275 11.754 2.086 -0.2398 0.0707 -0.3309 35582TIP3 H168255 3.333 11.722 2.155 0.7116 -0.1574 -1.2119 35582TIP3 H268256 3.233 11.676 2.051 -0.7359 0.1878 -0.0022 35583TIP3 OH268257 5.950 8.550 10.043 0.1038 0.6119 -0.6121 35583TIP3 H168258 5.969 8.631 9.997 1.2220 -0.0218 -1.2981 35583TIP3 H268259 5.855 8.538 10.032 -0.5546 2.9858 1.4979 35584TIP3 OH268260 2.578 11.436 2.215 0.4783 0.1317 -0.2849 35584TIP3 H168261 2.620 11.351 2.205 -1.4113 -0.9535 0.5221 35584TIP3 H268262 2.505 11.435 2.152 -1.1974 0.0003 1.5395 35585TIP3 OH268263 4.712 0.041 0.000 0.1605 -0.0260 -0.1271 35585TIP3 H168264 4.771 0.018 0.072 1.0826 0.7570 -0.6066 35585TIP3 H268265 4.628 0.055 0.042 0.8429 1.1530 0.9433 35586TIP3 OH268266 1.381 8.116 8.810 -0.1110 -0.0730 -0.3783 35586TIP3 H168267 1.410 8.029 8.838 -2.4818 -1.5907 -2.2496 35586TIP3 H268268 1.401 8.173 8.884 -3.0287 -3.1147 3.1312 35587TIP3 OH268269 8.555 11.233 1.048 -0.0265 -0.5742 -0.7752 35587TIP3 H168270 8.607 11.311 1.026 -1.1668 0.4001 -0.1181 35587TIP3 H268271 8.511 11.210 0.966 -0.0778 -0.2221 -0.8480 35588TIP3 OH268272 8.838 4.761 8.323 -0.2684 -0.2203 0.0053 35588TIP3 H168273 8.916 4.723 8.364 -0.3011 0.5159 0.7876 35588TIP3 H268274 8.853 4.753 8.229 0.0107 -1.5612 0.1425 35589TIP3 OH268275 3.174 6.915 2.937 0.3014 0.2798 0.0207 35589TIP3 H168276 3.148 6.947 3.024 1.7008 2.8579 -0.4084 35589TIP3 H268277 3.149 6.823 2.938 -1.5035 0.6627 2.4330 35590TIP3 OH268278 4.926 3.838 2.168 0.6740 0.1373 -0.2305 35590TIP3 H168279 4.873 3.825 2.246 1.0077 -1.8360 -0.2882 35590TIP3 H268280 4.867 3.882 2.106 0.3608 1.5723 1.0227 35591TIP3 OH268281 0.337 8.588 1.546 -0.0925 0.6164 0.0991 35591TIP3 H168282 0.424 8.552 1.565 -0.8883 -1.1152 0.7701 35591TIP3 H268283 0.280 8.511 1.544 -1.4842 1.6272 -1.1627 35592TIP3 OH268284 0.299 7.900 7.933 0.0642 -0.0788 -0.4317 35592TIP3 H168285 0.349 7.900 7.851 0.8382 -2.2526 -0.0181 35592TIP3 H268286 0.309 7.989 7.967 1.7362 0.2006 -1.5201 35593TIP3 OH268287 11.176 4.741 2.072 0.2062 0.2456 0.6222 35593TIP3 H168288 11.254 4.686 2.079 0.0429 0.0528 0.9110 35593TIP3 H268289 11.106 4.689 2.111 -0.5842 -0.5626 -1.7009 35594TIP3 OH268290 9.081 1.601 2.207 0.1259 0.3279 -0.3440 35594TIP3 H168291 9.013 1.547 2.167 -0.0713 -0.4710 1.0286 35594TIP3 H268292 9.043 1.689 2.210 -1.8257 -0.4751 2.4170 35595TIP3 OH268293 11.539 5.047 2.006 -0.5578 0.7480 0.0621 35595TIP3 H168294 11.628 5.039 1.974 -0.5768 2.2393 -0.4405 35595TIP3 H268295 11.493 5.096 1.938 -2.2720 -1.5356 -0.5896 35596TIP3 OH268296 5.147 0.505 2.824 0.0318 -0.2656 -0.0024 35596TIP3 H168297 5.188 0.572 2.770 1.5380 -0.8552 0.3664 35596TIP3 H268298 5.154 0.424 2.773 -0.8625 -0.3586 -0.0101 35597TIP3 OH268299 6.571 11.588 1.551 0.7721 0.0927 -0.2241 35597TIP3 H168300 6.517 11.509 1.552 1.1082 -0.1409 1.2821 35597TIP3 H268301 6.630 11.576 1.477 0.4554 -0.8222 -0.3387 35598TIP3 OH268302 3.916 10.585 1.134 -0.1201 0.1145 0.6363 35598TIP3 H168303 3.871 10.520 1.080 1.3035 1.2200 -2.1025 35598TIP3 H268304 3.889 10.669 1.098 2.5419 0.8605 0.1055 35599TIP3 OH268305 8.177 11.291 3.539 0.1608 0.0533 0.1273 35599TIP3 H168306 8.149 11.219 3.595 2.3750 -0.2063 1.0159 35599TIP3 H268307 8.135 11.368 3.576 0.1140 -0.3859 1.0203 35600TIP3 OH268308 1.243 11.873 3.768 0.0019 -0.1135 0.2865 35600TIP3 H168309 1.212 11.912 3.850 2.3789 -1.3651 1.9026 35600TIP3 H268310 1.280 11.946 3.719 -1.5306 0.6679 0.2456 35601TIP3 OH268311 1.204 8.596 0.121 -0.7406 0.2680 0.1180 35601TIP3 H168312 1.173 8.572 0.033 0.8055 -0.6106 -0.2248 35601TIP3 H268313 1.193 8.691 0.124 -0.6089 0.3485 -1.1277 35602TIP3 OH268314 6.148 3.300 8.502 -0.5886 -0.0200 0.1931 35602TIP3 H168315 6.099 3.256 8.571 0.7465 0.0652 1.2336 35602TIP3 H268316 6.238 3.268 8.513 -0.6930 -1.8352 -2.9622 35603TIP3 OH268317 11.701 4.134 1.507 0.2526 0.9343 0.9213 35603TIP3 H168318 11.715 4.078 1.584 0.9194 0.3250 0.3735 35603TIP3 H268319 11.611 4.116 1.481 0.6917 -0.5434 0.2772 35604TIP3 OH268320 11.345 9.081 7.537 0.1777 0.8657 -0.5161 35604TIP3 H168321 11.377 8.993 7.517 -1.1487 0.5078 -1.2193 35604TIP3 H268322 11.423 9.131 7.558 1.0544 -0.2485 -1.0052 35605TIP3 OH268323 3.720 2.650 8.464 -0.3385 -0.2180 0.3293 35605TIP3 H168324 3.747 2.567 8.425 1.4596 0.5178 -0.0804 35605TIP3 H268325 3.681 2.625 8.548 -2.6977 -1.6826 -1.0965 35606TIP3 OH268326 3.645 10.642 1.445 -0.3041 0.2321 0.0345 35606TIP3 H168327 3.703 10.575 1.409 -0.8692 -0.6796 0.8021 35606TIP3 H268328 3.703 10.718 1.458 0.2753 0.0222 -1.1280 35607TIP3 OH268329 7.899 8.465 10.529 -0.3910 -0.1872 -0.2433 35607TIP3 H168330 7.977 8.413 10.551 0.1978 0.3749 -0.9565 35607TIP3 H268331 7.896 8.464 10.433 -1.9609 -1.2120 -0.2143 35608TIP3 OH268332 12.076 8.606 2.249 0.6509 -0.1586 -0.2862 35608TIP3 H168333 12.064 8.657 2.169 -0.7435 0.3333 0.2158 35608TIP3 H268334 11.989 8.574 2.270 0.6590 1.0599 1.9105 35609TIP3 OH268335 8.520 4.978 2.340 0.2314 -0.1004 -0.5277 35609TIP3 H168336 8.455 5.005 2.403 0.2109 -1.0643 -0.1168 35609TIP3 H268337 8.565 5.059 2.315 0.2604 0.2920 0.7370 35610TIP3 OH268338 0.672 2.265 10.044 0.5253 0.1008 0.4479 35610TIP3 H168339 0.601 2.320 10.078 0.0484 1.2329 -2.1016 35610TIP3 H268340 0.627 2.202 9.987 1.4515 0.0189 -0.2093 35611TIP3 OH268341 7.394 1.705 3.715 -0.1435 -0.0858 -0.1816 35611TIP3 H168342 7.410 1.729 3.807 1.2885 1.9102 -0.8916 35611TIP3 H268343 7.302 1.729 3.700 0.2667 1.8798 0.1206 35612TIP3 OH268344 7.175 5.037 10.182 -0.6671 -0.0639 -0.0476 35612TIP3 H168345 7.263 5.075 10.177 0.1466 -1.6345 1.2265 35612TIP3 H268346 7.173 4.974 10.110 -0.9265 0.2678 -0.3366 35613TIP3 OH268347 8.404 7.917 0.636 -0.3073 -0.0180 0.7458 35613TIP3 H168348 8.356 7.837 0.614 -0.0742 0.1909 -0.6185 35613TIP3 H268349 8.495 7.888 0.647 -0.3406 -0.0479 0.9382 35614TIP3 OH268350 10.203 10.493 10.051 0.1962 0.0305 0.6933 35614TIP3 H168351 10.298 10.478 10.054 0.8898 3.4186 -0.2371 35614TIP3 H268352 10.179 10.511 10.142 0.4469 -0.7181 0.9160 35615TIP3 OH268353 0.461 5.466 1.575 -0.1766 -0.4868 -0.2998 35615TIP3 H168354 0.552 5.494 1.576 -0.6996 1.6756 2.7798 35615TIP3 H268355 0.416 5.531 1.521 -0.4642 1.3579 1.9682 35616TIP3 OH268356 2.841 10.913 0.968 -0.1699 0.0312 0.2376 35616TIP3 H168357 2.880 10.960 0.894 2.1024 -3.0105 -0.7288 35616TIP3 H268358 2.908 10.916 1.037 0.5886 -2.5305 -0.2599 35617TIP3 OH268359 9.283 4.008 8.974 -0.0215 -0.1612 -0.2471 35617TIP3 H168360 9.367 4.053 8.971 0.5451 -1.2473 -1.3616 35617TIP3 H268361 9.301 3.920 8.942 -1.3956 -0.7338 0.4469 35618TIP3 OH268362 9.867 6.213 2.837 -0.2521 -0.4032 0.0625 35618TIP3 H168363 9.787 6.230 2.788 0.8825 0.8006 -1.4976 35618TIP3 H268364 9.935 6.204 2.769 1.3002 0.8102 1.3567 35619TIP3 OH268365 6.285 10.692 9.041 -0.0620 0.0237 0.4906 35619TIP3 H168366 6.224 10.763 9.020 0.6884 0.9499 1.3538 35619TIP3 H268367 6.235 10.632 9.096 -0.2137 0.7612 1.1711 35620TIP3 OH268368 11.748 1.219 1.261 0.1821 0.2616 0.0753 35620TIP3 H168369 11.694 1.255 1.331 0.8229 -2.1435 1.9782 35620TIP3 H268370 11.831 1.267 1.267 -0.1984 0.9230 0.1101 35621TIP3 OH268371 7.767 1.754 8.075 -0.6005 -0.4129 -0.6170 35621TIP3 H168372 7.724 1.710 8.148 1.3296 0.5986 1.2559 35621TIP3 H268373 7.704 1.818 8.044 -1.8671 -1.6170 -0.6165 35622TIP3 OH268374 6.343 7.197 0.260 -0.2770 -0.3010 -0.9767 35622TIP3 H168375 6.413 7.235 0.208 0.6014 -2.0616 -1.1760 35622TIP3 H268376 6.388 7.144 0.327 -1.3787 1.3427 1.2016 35623TIP3 OH268377 4.462 4.318 2.671 0.1687 0.4627 0.2772 35623TIP3 H168378 4.479 4.259 2.597 1.1886 1.4657 -0.3298 35623TIP3 H268379 4.410 4.389 2.633 -2.0782 -0.5696 1.2549 35624TIP3 OH268380 7.795 3.473 1.354 0.7446 0.5417 -0.3946 35624TIP3 H168381 7.701 3.460 1.371 0.6704 -0.0487 -1.1995 35624TIP3 H268382 7.819 3.547 1.410 -0.1317 0.5078 0.0503 35625TIP3 OH268383 1.076 4.810 0.582 0.4950 -0.4301 -0.5657 35625TIP3 H168384 1.060 4.844 0.670 0.5048 0.7849 -1.0210 35625TIP3 H268385 1.010 4.742 0.570 -0.2116 0.1609 -0.0415 35626TIP3 OH268386 11.449 9.266 0.239 0.3192 0.0282 -0.1856 35626TIP3 H168387 11.471 9.234 0.152 0.2784 0.8605 -0.5186 35626TIP3 H268388 11.525 9.244 0.293 0.6835 0.1903 -0.6218 35627TIP3 OH268389 5.267 11.212 1.235 0.1782 0.3087 0.2808 35627TIP3 H168390 5.284 11.304 1.254 -1.2507 0.9382 -1.1942 35627TIP3 H268391 5.271 11.206 1.139 1.3141 -1.4216 0.3828 35628TIP3 OH268392 5.053 2.002 10.365 0.9124 0.1272 0.4032 35628TIP3 H168393 5.112 2.036 10.432 0.7341 -1.6185 1.4797 35628TIP3 H268394 4.976 2.060 10.369 1.0172 0.2044 1.5181 35629TIP3 OH268395 1.551 7.700 0.272 -0.3036 -0.4998 0.1711 35629TIP3 H168396 1.506 7.621 0.304 0.6867 -1.3483 -0.4382 35629TIP3 H268397 1.495 7.733 0.202 -0.8789 -0.4865 0.6303 35630TIP3 OH268398 0.843 0.219 8.000 -0.0204 -0.2460 -0.2486 35630TIP3 H168399 0.930 0.208 8.039 0.2246 -0.6756 -0.8971 35630TIP3 H268400 0.827 0.136 7.955 -1.1692 -0.5400 0.6437 35631TIP3 OH268401 2.561 0.579 0.411 -0.0523 0.2805 0.0520 35631TIP3 H168402 2.606 0.641 0.353 1.5198 1.0371 1.9709 35631TIP3 H268403 2.501 0.633 0.462 -2.8399 -0.6234 -1.9865 35632TIP3 OH268404 11.778 5.410 9.660 0.3171 0.5667 -0.1026 35632TIP3 H168405 11.741 5.321 9.661 1.3398 0.1253 -0.6258 35632TIP3 H268406 11.733 5.455 9.732 -0.6624 -0.1844 -0.2253 35633TIP3 OH268407 11.306 2.909 8.332 0.7475 0.8169 -0.4588 35633TIP3 H168408 11.308 2.815 8.311 1.5935 1.0148 -1.3452 35633TIP3 H268409 11.214 2.930 8.344 0.6392 -0.4993 1.5013 35634TIP3 OH268410 11.233 9.240 8.509 0.0722 0.5906 -0.6247 35634TIP3 H168411 11.148 9.272 8.538 -0.0714 0.5212 -0.9637 35634TIP3 H268412 11.242 9.155 8.550 0.0355 0.6556 -0.4813 35635TIP3 OH268413 1.778 8.568 7.243 -0.6502 -0.0465 0.1780 35635TIP3 H168414 1.806 8.633 7.307 -0.1436 -1.0309 0.9925 35635TIP3 H268415 1.683 8.573 7.243 -0.6013 0.9761 -0.0833 35636TIP3 OH268416 4.441 11.981 9.437 0.0752 0.3178 0.6058 35636TIP3 H168417 4.388 12.061 9.436 0.6794 0.7253 0.2889 35636TIP3 H268418 4.449 11.959 9.530 0.6552 1.1488 0.7676 35637TIP3 OH268419 10.116 11.406 10.838 0.2681 -0.1961 -0.0344 35637TIP3 H168420 10.203 11.421 10.801 0.4364 -0.9342 0.0418 35637TIP3 H268421 10.115 11.313 10.860 0.0230 0.1370 1.4499 35638TIP3 OH268422 4.147 4.971 4.482 0.1191 -0.1934 0.1110 35638TIP3 H168423 4.156 5.026 4.405 0.5858 1.0268 1.0002 35638TIP3 H268424 4.218 4.999 4.541 0.4269 -1.8144 0.5679 35639TIP3 OH268425 3.849 3.480 2.544 0.8057 -0.3501 -0.5045 35639TIP3 H168426 3.858 3.386 2.563 0.1412 -0.6567 -1.6578 35639TIP3 H268427 3.819 3.517 2.627 2.4136 -0.9177 0.3792 35640TIP3 OH268428 6.310 3.712 3.205 0.0710 0.5103 -0.2090 35640TIP3 H168429 6.272 3.756 3.129 -0.5638 -0.0730 -0.2347 35640TIP3 H268430 6.247 3.725 3.275 -1.4036 -2.4275 -0.8287 35641TIP3 OH268431 0.048 7.941 10.517 0.1677 -0.0826 0.3500 35641TIP3 H168432 12.160 7.936 10.595 1.0430 -1.0940 0.9472 35641TIP3 H268433 0.131 7.978 10.549 -0.1782 1.5523 -0.5574 35642TIP3 OH268434 6.006 11.738 1.468 0.3695 -0.5839 0.6361 35642TIP3 H168435 5.924 11.726 1.517 -1.7653 0.6703 -2.3226 35642TIP3 H268436 6.010 11.662 1.410 -0.2059 0.6574 -1.1055 35643TIP3 OH268437 3.109 6.390 9.720 -0.0176 -1.3580 -0.1503 35643TIP3 H168438 3.131 6.483 9.729 -1.6041 -1.0284 0.7595 35643TIP3 H268439 3.170 6.345 9.779 0.8152 -0.9174 -0.6611 35644TIP3 OH268440 7.956 1.300 1.492 -0.5810 -0.5689 -0.7559 35644TIP3 H168441 7.965 1.207 1.474 -0.2826 -0.6822 -0.0323 35644TIP3 H268442 7.911 1.304 1.576 -1.0335 -0.0557 -1.0199 35645TIP3 OH268443 5.142 0.720 3.190 -0.3147 -0.1954 0.5671 35645TIP3 H168444 5.093 0.733 3.272 -1.7800 0.8328 -0.4239 35645TIP3 H268445 5.220 0.774 3.200 -0.2955 -0.3580 1.4178 35646TIP3 OH268446 11.010 5.329 7.630 0.5635 0.4178 -0.9475 35646TIP3 H168447 10.959 5.320 7.550 0.7995 -0.1023 -1.0481 35646TIP3 H268448 11.061 5.409 7.618 -0.3331 1.0237 -0.7823 35647TIP3 OH268449 11.251 1.747 1.120 -0.9156 -0.2860 -0.4097 35647TIP3 H168450 11.234 1.779 1.031 -1.0839 0.3703 -0.1511 35647TIP3 H268451 11.270 1.827 1.170 -1.3064 -0.6020 0.2507 35648TIP3 OH268452 10.464 5.319 3.415 -0.3449 0.1278 0.0605 35648TIP3 H168453 10.480 5.271 3.333 -2.4531 1.4196 -1.2253 35648TIP3 H268454 10.398 5.267 3.460 -1.8801 1.2027 -0.8533 35649TIP3 OH268455 3.782 10.781 0.445 -0.0193 0.0654 -0.4387 35649TIP3 H168456 3.824 10.829 0.517 0.5131 -0.2966 -0.4963 35649TIP3 H268457 3.856 10.748 0.393 -0.3915 -0.1397 -0.8413 35650TIP3 OH268458 0.849 9.041 9.212 -0.7687 0.1916 -0.3632 35650TIP3 H168459 0.782 9.008 9.272 0.9882 -1.3005 0.8914 35650TIP3 H268460 0.886 9.118 9.256 0.0143 -0.4700 0.1775 35651TIP3 OH268461 2.285 5.340 10.617 -0.3757 0.6079 -0.2704 35651TIP3 H168462 2.297 5.423 10.663 1.8158 1.0627 -1.5552 35651TIP3 H268463 2.336 5.277 10.667 -0.9555 0.3022 -0.0508 35652TIP3 OH268464 4.203 11.973 8.306 0.3013 -0.0079 -0.2601 35652TIP3 H168465 4.282 12.018 8.334 0.5097 -0.5369 0.0192 35652TIP3 H268466 4.227 11.880 8.303 0.0948 -0.0504 -1.5351 35653TIP3 OH268467 9.445 2.080 9.453 0.5494 -0.3644 -0.5428 35653TIP3 H168468 9.523 2.123 9.489 0.7262 -1.1597 0.0686 35653TIP3 H268469 9.395 2.150 9.412 1.0625 0.3364 0.0116 35654TIP3 OH268470 9.664 8.841 9.317 0.5332 -0.2753 -0.0004 35654TIP3 H168471 9.696 8.774 9.377 -2.2250 -1.0695 0.7064 35654TIP3 H268472 9.729 8.842 9.246 1.9609 -1.8722 1.1869 35655TIP3 OH268473 5.407 8.251 8.997 0.1683 -0.8012 0.6521 35655TIP3 H168474 5.365 8.207 9.071 -0.3706 0.2180 0.9755 35655TIP3 H268475 5.445 8.330 9.035 2.4974 -1.6985 0.3879 35656TIP3 OH268476 3.063 1.406 7.569 -0.7058 0.4582 0.3651 35656TIP3 H168477 3.155 1.433 7.574 -0.2419 -1.1816 1.7790 35656TIP3 H268478 3.049 1.384 7.477 1.0160 -1.3389 0.4509 35657TIP3 OH268479 3.498 3.463 0.733 0.7181 0.3636 0.0140 35657TIP3 H168480 3.489 3.486 0.825 -2.0534 -1.5255 0.3515 35657TIP3 H268481 3.569 3.398 0.731 -0.5438 -1.1485 1.2486 35658TIP3 OH268482 7.959 7.394 7.162 0.2550 0.2269 0.6599 35658TIP3 H168483 7.889 7.456 7.183 0.9095 0.9986 0.6173 35658TIP3 H268484 7.915 7.309 7.155 -1.0999 1.0431 -1.8625 35659TIP3 OH268485 3.340 10.064 0.965 0.3987 0.2269 -0.4056 35659TIP3 H168486 3.389 10.145 0.982 -1.3658 1.6338 -1.6712 35659TIP3 H268487 3.297 10.079 0.881 -0.1820 -1.9693 -0.5677 35660TIP3 OH268488 8.112 3.218 3.500 0.0960 0.1484 0.4548 35660TIP3 H168489 8.182 3.194 3.439 -0.8373 0.5380 -0.8218 35660TIP3 H268490 8.077 3.135 3.530 -1.4824 -0.1663 -2.0063 35661TIP3 OH268491 6.573 5.096 3.017 -0.2050 -0.1012 0.7278 35661TIP3 H168492 6.582 5.125 3.108 3.2615 -1.5904 1.0001 35661TIP3 H268493 6.650 5.132 2.972 -0.5816 -1.3578 -1.0372 35662TIP3 OH268494 7.127 5.724 2.230 0.6900 0.2436 -0.4540 35662TIP3 H168495 7.048 5.777 2.236 1.0078 0.8798 -1.6660 35662TIP3 H268496 7.098 5.642 2.190 0.1069 -0.7779 1.8503 35663TIP3 OH268497 3.022 0.431 7.715 -0.6703 -0.2163 0.2502 35663TIP3 H168498 3.017 0.526 7.700 0.0807 -0.1763 0.1974 35663TIP3 H268499 3.115 0.415 7.733 -1.1032 -0.6572 2.2632 35664TIP3 OH268500 1.162 7.378 10.317 -0.0503 0.1110 0.1983 35664TIP3 H168501 1.148 7.469 10.291 1.2613 0.5286 0.8231 35664TIP3 H268502 1.243 7.381 10.369 0.3119 -1.4921 -0.2273 35665TIP3 OH268503 3.983 9.441 3.561 0.3965 -0.2627 -0.8502 35665TIP3 H168504 4.056 9.442 3.624 0.3442 -0.0603 -0.7918 35665TIP3 H268505 3.977 9.350 3.533 0.0205 -0.4725 -0.0992 35666TIP3 OH268506 11.779 5.240 9.403 0.2650 0.0057 -0.8765 35666TIP3 H168507 11.872 5.215 9.401 0.2787 0.0111 -0.3858 35666TIP3 H268508 11.742 5.189 9.475 -0.3544 -0.7982 -1.7454 35667TIP3 OH268509 3.106 5.593 10.374 0.1130 -0.0566 0.4847 35667TIP3 H168510 3.110 5.617 10.282 1.5717 -0.3540 0.4393 35667TIP3 H268511 3.190 5.623 10.411 0.0108 -0.8850 1.4541 35668TIP3 OH268512 10.714 11.446 0.286 -0.6736 0.1680 0.0286 35668TIP3 H168513 10.738 11.521 0.342 0.0495 -0.7179 0.9366 35668TIP3 H268514 10.632 11.415 0.323 -1.5586 1.1486 -1.0240 35669TIP3 OH268515 1.456 6.879 7.991 -0.1772 0.2902 -0.3615 35669TIP3 H168516 1.526 6.944 7.983 0.1466 -0.2438 -2.5425 35669TIP3 H268517 1.378 6.931 8.011 0.7020 0.9424 1.6125 35670TIP3 OH268518 0.099 0.614 3.873 0.4971 -0.1062 -0.1949 35670TIP3 H168519 0.023 0.613 3.931 -0.2546 -1.0797 -1.1671 35670TIP3 H268520 0.112 0.706 3.852 -3.0795 -0.1130 -3.4042 35671TIP3 OH268521 2.496 2.625 2.413 -0.2899 -0.6561 0.6656 35671TIP3 H168522 2.514 2.688 2.483 -0.3047 0.5976 -0.4151 35671TIP3 H268523 2.550 2.550 2.434 0.3594 0.0352 1.5621 35672TIP3 OH268524 8.263 0.911 10.986 0.0202 0.4309 -0.6915 35672TIP3 H168525 8.174 0.892 11.016 0.2783 -0.1717 -0.3020 35672TIP3 H268526 8.252 0.984 10.925 -0.6786 0.7304 -0.2219 35673TIP3 OH268527 3.065 8.494 8.096 0.2459 -0.7509 -0.0243 35673TIP3 H168528 3.077 8.587 8.114 1.1656 -0.7025 -0.7958 35673TIP3 H268529 3.025 8.459 8.175 2.9447 -0.3436 1.6332 35674TIP3 OH268530 0.562 6.546 8.420 0.0224 0.3910 0.0175 35674TIP3 H168531 0.630 6.583 8.363 0.7806 0.8735 1.2043 35674TIP3 H268532 0.558 6.606 8.494 -1.1343 -0.0907 0.3572 35675TIP3 OH268533 2.640 11.069 8.723 -0.1840 0.6238 -0.4529 35675TIP3 H168534 2.676 11.157 8.714 1.5878 0.0005 0.0481 35675TIP3 H268535 2.704 11.012 8.680 -1.2568 -0.4330 -0.7094 35676TIP3 OH268536 8.275 10.521 3.420 -0.1059 0.0591 -0.0865 35676TIP3 H168537 8.304 10.608 3.448 -0.2427 -0.0701 0.4644 35676TIP3 H268538 8.302 10.463 3.491 1.0483 -0.5374 -0.9807 35677TIP3 OH268539 9.828 6.843 0.696 0.0249 -0.3580 -0.8998 35677TIP3 H168540 9.800 6.927 0.661 -0.8858 -0.1701 0.2174 35677TIP3 H268541 9.752 6.786 0.688 0.4681 -0.9265 -1.1608 35678TIP3 OH268542 9.499 9.412 7.981 -0.5874 -0.2226 -0.2721 35678TIP3 H168543 9.498 9.378 8.070 -1.9807 -1.3805 -0.6868 35678TIP3 H268544 9.575 9.469 7.978 1.5998 -2.8598 0.6657 35679TIP3 OH268545 12.078 10.673 1.733 -0.4806 -0.2356 -0.3981 35679TIP3 H168546 12.030 10.648 1.654 -0.6936 -3.0019 0.4863 35679TIP3 H268547 0.002 10.679 1.705 -0.8038 0.9717 -1.2539 35680TIP3 OH268548 5.572 9.020 7.755 -0.1522 0.2311 0.5064 35680TIP3 H168549 5.624 8.961 7.701 -2.1967 -0.8256 -0.4411 35680TIP3 H268550 5.594 8.996 7.845 1.2247 0.0808 0.1495 35681TIP3 OH268551 0.365 11.287 8.704 0.6381 0.9262 0.9173 35681TIP3 H168552 0.303 11.234 8.653 2.1924 0.0677 -0.1547 35681TIP3 H268553 0.359 11.374 8.665 2.0479 0.2100 -1.0648 35682TIP3 OH268554 1.903 6.710 7.650 -0.4117 0.1412 -0.2968 35682TIP3 H168555 1.889 6.664 7.567 0.2866 -0.7635 0.0628 35682TIP3 H268556 1.986 6.675 7.683 0.4042 2.0358 -0.2219 35683TIP3 OH268557 6.587 8.768 9.517 -0.0211 0.0811 -0.0944 35683TIP3 H168558 6.499 8.737 9.498 -0.2517 -0.0426 1.1007 35683TIP3 H268559 6.644 8.695 9.492 -0.4501 -0.7792 1.3556 35684TIP3 OH268560 9.855 0.550 10.481 0.4649 0.1540 -0.4477 35684TIP3 H168561 9.787 0.487 10.503 -0.9453 2.0698 1.0206 35684TIP3 H268562 9.888 0.521 10.395 -1.1391 -1.6742 -0.5169 35685TIP3 OH268563 10.193 9.503 1.321 0.1194 0.1812 0.5794 35685TIP3 H168564 10.219 9.461 1.240 -0.7199 0.0152 0.3885 35685TIP3 H268565 10.192 9.596 1.301 -0.0923 0.1395 0.3970 35686TIP3 OH268566 10.762 2.206 8.345 0.6363 0.7293 0.0877 35686TIP3 H168567 10.667 2.205 8.334 0.7293 0.3038 -0.7180 35686TIP3 H268568 10.791 2.120 8.314 1.4444 1.4692 -1.3088 35687TIP3 OH268569 9.419 1.066 10.300 -0.4307 -0.3724 0.1790 35687TIP3 H168570 9.501 1.092 10.259 0.9282 -1.4617 2.0080 35687TIP3 H268571 9.351 1.115 10.254 1.4203 2.0360 -0.1453 35688TIP3 OH268572 0.911 4.957 10.058 0.4679 -0.2715 -0.8232 35688TIP3 H168573 0.929 4.985 9.968 -0.0004 1.3006 -0.4638 35688TIP3 H268574 0.854 5.026 10.093 1.9206 -0.0183 1.1915 35689TIP3 OH268575 5.267 10.007 9.723 0.1864 -0.6504 -0.1921 35689TIP3 H168576 5.346 10.031 9.676 0.0801 1.5004 0.6067 35689TIP3 H268577 5.298 9.969 9.805 0.3521 -3.2518 -1.3507 35690TIP3 OH268578 5.848 10.669 9.500 -1.0894 -0.3541 0.3375 35690TIP3 H168579 5.783 10.737 9.483 -0.4851 0.2175 0.3075 35690TIP3 H268580 5.868 10.678 9.593 0.2930 0.6858 -0.0298 35691TIP3 OH268581 0.918 9.920 9.786 -0.1299 0.1026 -0.3392 35691TIP3 H168582 0.880 9.863 9.853 1.6162 -0.6934 0.0207 35691TIP3 H268583 0.918 9.867 9.706 2.3376 -0.8398 0.1984 35692TIP3 OH268584 4.333 0.830 3.122 -0.7433 0.3471 0.0650 35692TIP3 H168585 4.273 0.892 3.164 0.0106 0.8887 0.3714 35692TIP3 H268586 4.385 0.883 3.062 -0.0653 0.0239 0.3531 35693TIP3 OH268587 8.744 2.109 2.054 0.4920 0.0352 -0.4634 35693TIP3 H168588 8.750 2.025 2.009 1.0176 -0.3923 0.3669 35693TIP3 H268589 8.745 2.174 1.984 -0.0684 -0.6500 -1.1285 35694TIP3 OH268590 5.103 11.646 10.335 -0.1437 0.0338 0.1566 35694TIP3 H168591 5.032 11.706 10.358 0.2753 0.3087 0.7585 35694TIP3 H268592 5.061 11.561 10.326 -0.7498 0.3957 -0.6863 35695TIP3 OH268593 2.354 7.608 1.244 0.6342 0.3647 0.4662 35695TIP3 H168594 2.384 7.621 1.153 -0.0504 0.5092 0.2591 35695TIP3 H268595 2.343 7.696 1.278 0.7811 0.3082 0.6607 35696TIP3 OH268596 11.506 8.000 9.492 0.0022 -0.2887 0.2735 35696TIP3 H168597 11.519 7.912 9.528 -0.9086 -0.7059 -0.3789 35696TIP3 H268598 11.593 8.025 9.459 -0.3402 -2.3548 -2.5919 35697TIP3 OH268599 2.965 5.871 10.984 0.0140 -0.0934 0.3592 35697TIP3 H168600 2.926 5.784 10.991 1.1558 -0.6273 0.3896 35697TIP3 H268601 3.031 5.873 11.053 0.8590 0.3194 -0.4331 35698TIP3 OH268602 8.984 11.200 7.780 0.3524 0.3669 0.8178 35698TIP3 H168603 8.942 11.283 7.757 -0.2955 -0.2439 -0.3303 35698TIP3 H268604 9.066 11.199 7.729 1.1622 0.9895 2.0671 35699TIP3 OH268605 6.487 0.813 4.450 0.4652 0.3753 0.6488 35699TIP3 H168606 6.536 0.831 4.370 -0.4799 -2.0267 -0.6021 35699TIP3 H268607 6.553 0.783 4.513 0.8610 -1.8626 -0.6881 35700TIP3 OH268608 3.226 2.861 2.579 -0.2186 0.1243 0.4465 35700TIP3 H168609 3.200 2.872 2.488 0.1634 -0.7512 0.2176 35700TIP3 H268610 3.270 2.943 2.602 -2.1728 1.2052 0.5196 35701TIP3 OH268611 8.978 4.562 2.477 -0.4464 0.4314 -0.0020 35701TIP3 H168612 8.902 4.615 2.452 0.9654 2.1037 -0.9530 35701TIP3 H268613 9.023 4.614 2.544 0.7540 0.2815 -0.6587 35702TIP3 OH268614 11.753 7.472 9.946 0.4149 0.2059 0.7817 35702TIP3 H168615 11.843 7.504 9.949 0.8228 -0.9467 2.1346 35702TIP3 H268616 11.703 7.544 9.908 1.3978 2.1421 2.9417 35703TIP3 OH268617 3.310 7.721 3.076 -0.4656 -0.0609 0.4129 35703TIP3 H168618 3.350 7.745 2.992 -0.5841 -1.7811 -0.1792 35703TIP3 H268619 3.361 7.768 3.142 -0.2011 1.1115 -0.5862 35704TIP3 OH268620 0.128 0.403 2.030 -0.1747 -0.0801 0.0189 35704TIP3 H168621 0.184 0.433 1.959 1.3143 1.6075 1.7891 35704TIP3 H268622 0.080 0.481 2.057 -1.1477 -0.8271 0.5048 35705TIP3 OH268623 3.153 6.884 1.619 0.1867 -0.4531 0.1156 35705TIP3 H168624 3.214 6.944 1.575 -0.7720 -0.4842 -1.3378 35705TIP3 H268625 3.146 6.918 1.708 0.8944 0.6354 -0.2208 35706TIP3 OH268626 10.273 3.955 9.171 0.0941 -0.3690 -0.1127 35706TIP3 H168627 10.325 3.904 9.233 1.3537 0.2659 -0.6340 35706TIP3 H268628 10.182 3.935 9.195 0.5400 -2.2968 0.1542 35707TIP3 OH268629 5.327 4.878 7.658 -0.4277 -0.0288 0.0771 35707TIP3 H168630 5.402 4.893 7.715 1.0014 0.4939 -1.8520 35707TIP3 H268631 5.266 4.948 7.680 0.1385 0.2426 0.8449 35708TIP3 OH268632 3.716 5.880 6.197 -0.0069 -0.2973 -0.0618 35708TIP3 H168633 3.692 5.884 6.104 -0.4777 0.3417 0.0820 35708TIP3 H268634 3.717 5.971 6.226 0.5670 -0.4634 0.4568 35709TIP3 OH268635 6.831 0.411 8.797 -0.1212 -0.3890 0.4614 35709TIP3 H168636 6.766 0.481 8.807 -0.6133 -0.4783 -1.7605 35709TIP3 H268637 6.779 0.332 8.782 0.4683 -0.6965 0.0248 35710TIP3 OH268638 9.132 10.211 9.180 0.0879 -0.4527 0.0826 35710TIP3 H168639 9.183 10.277 9.134 -0.7630 -0.7269 -1.3020 35710TIP3 H268640 9.182 10.130 9.167 -0.2356 -0.5582 -0.4859 35711TIP3 OH268641 4.086 6.985 9.914 0.0272 -0.3414 -0.0388 35711TIP3 H168642 4.037 6.913 9.874 1.3851 -0.7668 -1.0234 35711TIP3 H268643 4.066 6.979 10.007 -2.1886 -0.1540 -0.4569 35712TIP3 OH268644 1.350 6.016 8.641 -0.4617 -0.1226 0.5248 35712TIP3 H168645 1.276 5.993 8.583 0.0660 0.4861 -0.4130 35712TIP3 H268646 1.309 6.030 8.727 -1.6032 1.1800 -0.1813 35713TIP3 OH268647 4.787 10.224 6.891 0.2617 0.4305 0.4733 35713TIP3 H168648 4.695 10.240 6.911 0.5512 1.5388 1.0114 35713TIP3 H268649 4.785 10.163 6.817 -0.9374 1.7698 -0.6636 35714TIP3 OH268650 2.543 8.121 0.914 0.4028 0.3470 0.0758 35714TIP3 H168651 2.552 8.026 0.904 1.4798 0.1455 2.2366 35714TIP3 H268652 2.449 8.135 0.925 0.4131 -0.8626 2.3880 35715TIP3 OH268653 5.993 0.991 0.689 -0.1183 0.2718 -0.2519 35715TIP3 H168654 6.062 0.932 0.659 0.7255 2.3443 -2.8072 35715TIP3 H268655 6.035 1.046 0.755 0.1216 0.2894 -0.4186 35716TIP3 OH268656 8.883 4.078 0.693 -0.1835 -0.0443 0.7541 35716TIP3 H168657 8.885 4.016 0.765 -0.4614 -0.6997 0.2063 35716TIP3 H268658 8.937 4.037 0.624 0.5358 0.8205 0.7794 35717TIP3 OH268659 1.991 3.998 1.798 -0.0645 -0.1080 0.0788 35717TIP3 H168660 2.045 3.951 1.862 0.0135 1.3514 1.1415 35717TIP3 H268661 1.949 4.067 1.848 -0.7429 0.5085 -1.2815 35718TIP3 OH268662 4.203 1.363 10.284 0.4954 0.2963 0.1657 35718TIP3 H168663 4.232 1.368 10.375 -1.0958 1.6721 0.6520 35718TIP3 H268664 4.138 1.293 10.283 -0.8841 1.5453 0.5348 35719TIP3 OH268665 7.388 11.386 10.227 0.4114 0.4798 0.3268 35719TIP3 H168666 7.479 11.387 10.254 0.0768 0.8839 1.4620 35719TIP3 H268667 7.382 11.454 10.159 1.1329 -0.1578 -0.3857 35720TIP3 OH268668 3.638 5.789 2.271 -1.0795 -0.4539 0.5477 35720TIP3 H168669 3.679 5.774 2.186 -2.7466 -1.9633 -0.0422 35720TIP3 H268670 3.701 5.754 2.334 0.9079 2.0882 0.1751 35721TIP3 OH268671 4.140 9.250 7.988 0.0064 0.4232 0.1901 35721TIP3 H168672 4.053 9.256 7.948 0.4610 -2.5752 -1.5070 35721TIP3 H268673 4.122 9.230 8.080 -1.0785 1.3454 0.1968 35722TIP3 OH268674 10.404 11.484 10.372 -0.3397 0.0685 0.3628 35722TIP3 H168675 10.415 11.389 10.371 -0.0888 0.0981 0.1948 35722TIP3 H268676 10.326 11.499 10.318 -0.7013 -0.0799 0.8412 35723TIP3 OH268677 7.715 2.817 8.850 0.0574 -0.1666 0.2525 35723TIP3 H168678 7.727 2.762 8.927 3.7840 0.1765 0.0730 35723TIP3 H268679 7.777 2.783 8.786 0.5688 2.5603 -0.8128 35724TIP3 OH268680 3.261 6.589 2.363 0.8617 -0.3231 -0.0078 35724TIP3 H168681 3.304 6.653 2.420 1.0494 0.4738 -1.0219 35724TIP3 H268682 3.271 6.625 2.275 -1.0177 -0.6234 -0.3750 35725TIP3 OH268683 1.090 3.925 2.144 -0.3389 0.3967 0.5507 35725TIP3 H168684 1.031 3.948 2.215 0.8308 -0.8422 1.9753 35725TIP3 H268685 1.061 3.839 2.114 -0.1992 0.4618 0.2206 35726TIP3 OH268686 8.555 3.012 1.635 -0.0474 -0.5006 0.0086 35726TIP3 H168687 8.565 2.958 1.557 -0.4022 -3.5649 1.9195 35726TIP3 H268688 8.638 3.001 1.683 0.7832 2.5513 -0.5212 35727TIP3 OH268689 2.799 0.584 8.712 -0.3750 -0.2766 -0.1764 35727TIP3 H168690 2.775 0.662 8.762 -2.8237 -0.8214 -0.4202 35727TIP3 H268691 2.760 0.598 8.626 0.8119 -0.9380 -0.8443 35728TIP3 OH268692 2.032 0.093 1.042 0.2785 0.3018 0.0980 35728TIP3 H168693 1.940 0.080 1.020 0.7937 -1.2968 -1.3194 35728TIP3 H268694 2.037 0.073 1.136 -0.4599 -2.0738 -0.2843 35729TIP3 OH268695 7.360 2.234 10.894 -0.3039 0.1457 0.5244 35729TIP3 H168696 7.270 2.257 10.917 0.2158 0.0464 3.0145 35729TIP3 H268697 7.412 2.263 10.970 1.7095 -0.1839 -0.6501 35730TIP3 OH268698 10.914 4.462 9.460 -1.0206 -0.8171 0.3146 35730TIP3 H168699 10.964 4.386 9.490 -1.6142 -1.3091 0.0533 35730TIP3 H268700 10.920 4.459 9.365 -1.4119 -0.7768 0.2896 35731TIP3 OH268701 11.428 10.532 2.869 -0.3296 0.2212 -0.5053 35731TIP3 H168702 11.452 10.591 2.941 0.5126 1.1815 -1.5385 35731TIP3 H268703 11.498 10.543 2.804 -0.8011 -1.0107 -1.2549 35732TIP3 OH268704 12.123 3.847 1.658 0.0746 0.2261 0.3387 35732TIP3 H168705 0.009 3.811 1.588 0.8455 -0.4120 1.2371 35732TIP3 H268706 12.034 3.817 1.638 0.5548 -1.4093 0.5442 35733TIP3 OH268707 0.701 5.807 1.006 0.1206 -0.2819 -0.7456 35733TIP3 H168708 0.758 5.775 0.936 -1.5416 -2.0442 -1.3902 35733TIP3 H268709 0.614 5.808 0.966 -0.2466 3.9715 -0.3796 35734TIP3 OH268710 11.602 5.251 1.472 0.0845 -0.6414 0.1761 35734TIP3 H168711 11.628 5.219 1.559 -0.8502 0.2596 0.8169 35734TIP3 H268712 11.661 5.324 1.454 -0.8488 0.3173 0.8752 35735TIP3 OH268713 2.333 5.009 11.031 0.1971 0.5147 -0.5277 35735TIP3 H168714 2.290 5.003 0.048 -0.8242 3.2211 -0.7338 35735TIP3 H268715 2.427 5.014 11.052 0.0201 0.2400 0.3588 35736TIP3 OH268716 9.902 3.066 0.509 -1.1360 0.4810 0.4100 35736TIP3 H168717 9.878 2.989 0.459 1.1151 -0.2429 0.3516 35736TIP3 H268718 9.828 3.126 0.498 -3.1194 -1.7457 0.7445 35737TIP3 OH268719 11.510 11.300 7.926 -0.5965 -0.5768 -0.3267 35737TIP3 H168720 11.549 11.283 7.840 -2.9199 0.8692 -1.7798 35737TIP3 H268721 11.504 11.395 7.931 -1.5252 -0.6848 0.9515 35738TIP3 OH268722 0.406 9.265 2.969 0.2423 0.5131 0.1779 35738TIP3 H168723 0.334 9.204 2.986 2.2685 -2.4453 -1.1586 35738TIP3 H268724 0.419 9.262 2.874 0.5344 3.0111 0.0640 35739TIP3 OH268725 2.494 10.165 9.795 -0.3661 -0.4058 -0.1004 35739TIP3 H168726 2.460 10.194 9.710 0.4208 0.0066 -0.2856 35739TIP3 H268727 2.537 10.242 9.831 -0.5159 -0.6425 0.5874 35740TIP3 OH268728 0.005 1.483 2.837 0.4928 0.0384 0.5887 35740TIP3 H168729 12.141 1.490 2.747 -1.3047 -1.3435 1.0582 35740TIP3 H268730 0.100 1.480 2.829 0.4282 1.2994 -1.1327 35741TIP3 OH268731 10.609 10.459 0.320 -0.1049 -0.1781 -0.0069 35741TIP3 H168732 10.702 10.468 0.339 -0.9036 0.3993 5.0483 35741TIP3 H268733 10.581 10.548 0.297 0.7008 -0.6165 -2.9986 35742TIP3 OH268734 10.711 2.869 8.952 0.3171 0.0505 -0.8662 35742TIP3 H168735 10.671 2.897 9.034 0.8146 1.1047 -0.9638 35742TIP3 H268736 10.673 2.783 8.935 -0.3568 0.1415 0.0780 35743TIP3 OH268737 4.931 1.902 9.077 -0.0895 -0.3655 -0.1760 35743TIP3 H168738 4.971 1.941 8.999 0.7643 -2.5375 -0.8894 35743TIP3 H268739 4.966 1.954 9.150 -0.5592 1.4253 -1.1482 35744TIP3 OH268740 6.879 10.419 8.411 0.2397 0.6491 -0.4148 35744TIP3 H168741 6.930 10.480 8.357 0.7685 0.7657 0.2007 35744TIP3 H268742 6.934 10.403 8.487 -1.2276 1.8837 0.9720 35745TIP3 OH268743 6.830 5.476 8.569 -0.0309 0.2165 0.3410 35745TIP3 H168744 6.849 5.395 8.523 -0.6971 -0.2007 0.7770 35745TIP3 H268745 6.734 5.481 8.570 0.0044 1.3380 -0.2511 35746TIP3 OH268746 7.495 7.669 10.294 0.1810 -0.0162 1.0443 35746TIP3 H168747 7.508 7.575 10.305 -0.7546 -0.5058 -1.4361 35746TIP3 H268748 7.400 7.681 10.299 -0.2581 -0.0740 -3.4601 35747TIP3 OH268749 11.379 7.294 6.570 -0.6695 0.0669 0.5922 35747TIP3 H168750 11.470 7.325 6.577 -0.5161 -0.4611 0.9404 35747TIP3 H268751 11.387 7.200 6.556 -1.1698 -0.0020 0.7828 35748TIP3 OH268752 2.934 2.706 3.263 -0.3421 -0.7002 -0.1006 35748TIP3 H168753 2.977 2.670 3.341 -1.0280 -0.1603 0.5477 35748TIP3 H268754 2.845 2.670 3.267 -0.5373 -0.2426 -0.3374 35749TIP3 OH268755 0.795 6.536 2.768 -0.2445 -0.0886 -0.6201 35749TIP3 H168756 0.802 6.604 2.835 -2.4162 0.4971 -0.9084 35749TIP3 H268757 0.884 6.502 2.759 0.8446 2.4060 -0.1362 35750TIP3 OH268758 9.752 4.200 8.225 0.7627 -0.2778 0.1136 35750TIP3 H168759 9.798 4.124 8.261 -0.1804 -0.8730 0.1009 35750TIP3 H268760 9.714 4.243 8.302 -1.4837 -1.7024 -0.0961 35751TIP3 OH268761 10.914 5.228 10.029 0.0222 -0.0552 0.2137 35751TIP3 H168762 10.957 5.200 10.110 0.0398 -0.3939 0.0907 35751TIP3 H268763 10.954 5.174 9.961 0.8347 1.0370 -0.1964 35752TIP3 OH268764 1.497 0.841 0.259 -0.2460 0.3856 0.2130 35752TIP3 H168765 1.468 0.826 0.169 -0.2463 0.7427 0.1537 35752TIP3 H268766 1.591 0.858 0.250 0.3977 -2.4981 0.5632 35753TIP3 OH268767 5.217 9.553 7.280 0.2171 0.4490 -0.3318 35753TIP3 H168768 5.166 9.634 7.277 1.4126 1.2155 -0.4429 35753TIP3 H268769 5.151 9.484 7.278 -0.8089 1.4038 -0.8178 35754TIP3 OH268770 0.308 2.201 2.403 0.0812 0.4675 -0.5798 35754TIP3 H168771 0.353 2.282 2.424 -2.4664 1.2306 3.0082 35754TIP3 H268772 0.249 2.187 2.477 -1.9614 -2.9688 -2.5808 35755TIP3 OH268773 5.852 8.106 8.167 -0.1920 -0.1941 0.1985 35755TIP3 H168774 5.879 8.196 8.151 1.1799 -0.7857 -0.9968 35755TIP3 H268775 5.781 8.113 8.231 0.0349 1.7050 0.2819 35756TIP3 OH268776 6.513 8.253 10.990 -0.1644 -0.7097 0.1216 35756TIP3 H168777 6.485 8.312 10.920 0.0266 0.4603 1.0166 35756TIP3 H268778 6.586 8.298 11.032 -0.0241 -1.5747 0.8413 35757TIP3 OH268779 6.023 11.945 0.730 0.1238 0.1867 0.4049 35757TIP3 H168780 5.967 11.922 0.805 -1.1615 -1.3456 -0.9379 35757TIP3 H268781 5.977 12.018 0.688 -0.0544 -0.0589 0.1706 35758TIP3 OH268782 12.084 5.413 2.689 -0.3385 0.4868 0.2068 35758TIP3 H168783 11.996 5.419 2.726 0.6569 -0.3575 2.9238 35758TIP3 H268784 12.141 5.452 2.755 1.5102 -0.3489 -0.8087 35759TIP3 OH268785 5.746 1.624 0.841 0.3580 -0.3569 -0.3032 35759TIP3 H168786 5.809 1.555 0.861 1.0589 0.1777 -0.6388 35759TIP3 H268787 5.703 1.594 0.761 1.3620 0.0480 -1.0160 35760TIP3 OH268788 11.908 2.475 9.959 -0.1978 0.7627 -0.3687 35760TIP3 H168789 11.878 2.385 9.943 1.3281 -0.0197 0.8708 35760TIP3 H268790 11.845 2.510 10.023 0.5545 -0.3118 1.0242 35761TIP3 OH268791 1.148 1.326 7.738 -0.4085 0.0426 -0.1975 35761TIP3 H168792 1.222 1.302 7.681 0.2752 0.4317 0.4988 35761TIP3 H268793 1.184 1.394 7.795 -1.7987 1.4578 -0.9413 35762TIP3 OH268794 7.688 11.427 1.435 1.0243 -0.1903 -0.4200 35762TIP3 H168795 7.688 11.354 1.373 1.0743 0.8486 -1.6975 35762TIP3 H268796 7.702 11.386 1.521 1.4055 -1.6356 -1.1368 35763TIP3 OH268797 10.060 6.126 10.303 -0.5536 -0.2201 -0.7191 35763TIP3 H168798 10.012 6.158 10.226 0.2667 0.5890 -0.9160 35763TIP3 H268799 10.009 6.158 10.377 -0.4250 0.5059 -0.9282 35764TIP3 OH268800 11.362 7.269 0.900 -0.4777 0.4658 -0.2327 35764TIP3 H168801 11.414 7.336 0.855 -0.9584 1.5070 0.7318 35764TIP3 H268802 11.318 7.316 0.970 -0.4930 -0.9506 0.7429 35765TIP3 OH268803 10.836 11.435 8.905 -0.0501 -0.4318 0.2234 35765TIP3 H168804 10.811 11.524 8.880 0.1727 -0.8464 -1.6558 35765TIP3 H268805 10.753 11.391 8.926 -0.1042 0.3603 1.8095 35766TIP3 OH268806 5.630 9.134 8.491 -0.0941 0.6118 0.3609 35766TIP3 H168807 5.578 9.172 8.561 2.0382 1.5221 1.5493 35766TIP3 H268808 5.673 9.208 8.448 -0.2795 -0.0391 -1.0297 35767TIP3 OH268809 7.288 9.561 9.312 0.8530 -0.0295 0.6720 35767TIP3 H168810 7.343 9.517 9.248 1.2702 0.3050 0.7990 35767TIP3 H268811 7.266 9.645 9.271 3.2552 1.3457 1.9798 35768TIP3 OH268812 9.722 2.245 8.258 0.2999 0.0902 -0.6161 35768TIP3 H168813 9.747 2.231 8.349 1.1567 0.1638 -0.8363 35768TIP3 H268814 9.793 2.297 8.221 -0.5605 0.9872 -1.0488 35769TIP3 OH268815 9.381 9.764 8.537 -0.3457 -0.1294 -0.9119 35769TIP3 H168816 9.408 9.678 8.571 -3.3207 -0.8100 0.0317 35769TIP3 H268817 9.388 9.823 8.611 0.1467 0.0842 -1.1252 35770TIP3 OH268818 4.411 9.534 1.581 0.3396 0.2781 -0.7352 35770TIP3 H168819 4.384 9.471 1.647 -1.5689 2.1899 0.4173 35770TIP3 H268820 4.496 9.501 1.550 -0.9630 -3.3368 -0.9422 35771TIP3 OH268821 3.416 6.665 3.082 -0.6711 -0.1026 -0.3129 35771TIP3 H168822 3.500 6.701 3.109 -0.4185 -0.9866 0.1021 35771TIP3 H268823 3.408 6.690 2.989 -0.2230 0.4749 -0.1997 35772TIP3 OH268824 4.586 8.242 9.523 -0.2241 -0.5842 0.1880 35772TIP3 H168825 4.645 8.172 9.549 1.3106 1.0342 1.2172 35772TIP3 H268826 4.569 8.225 9.430 2.7975 -0.4734 -0.4694 35773TIP3 OH268827 0.849 9.871 7.784 0.3208 -0.5258 0.1505 35773TIP3 H168828 0.888 9.906 7.864 -2.7641 -0.4422 1.7987 35773TIP3 H268829 0.840 9.947 7.726 1.0669 -0.2505 0.3958 35774TIP3 OH268830 10.821 2.321 9.026 0.4102 -0.2066 0.0615 35774TIP3 H168831 10.773 2.287 9.101 -1.2083 2.6629 0.4749 35774TIP3 H268832 10.756 2.320 8.955 1.0650 -0.2340 -0.5439 35775TIP3 OH268833 0.950 5.739 1.507 -0.2490 0.5863 0.2054 35775TIP3 H168834 1.038 5.778 1.502 -0.1808 0.4365 0.2324 35775TIP3 H268835 0.892 5.814 1.520 -0.0383 0.6141 1.0804 35776TIP3 OH268836 9.766 5.018 9.028 0.3015 1.0327 0.2569 35776TIP3 H168837 9.796 5.001 9.118 1.4083 0.0890 -0.2714 35776TIP3 H268838 9.720 4.938 9.003 -1.9677 2.0997 0.7106 35777TIP3 OH268839 5.207 0.186 0.987 0.0064 -0.3815 -0.0219 35777TIP3 H168840 5.214 0.171 1.082 0.0951 -1.4436 -0.1788 35777TIP3 H268841 5.251 0.269 0.972 1.4649 -0.9818 0.6656 35778TIP3 OH268842 2.429 7.545 9.007 0.0978 0.0734 -0.7170 35778TIP3 H168843 2.367 7.521 9.076 -2.1056 0.9025 -2.3091 35778TIP3 H268844 2.453 7.636 9.027 -0.1520 0.1490 -0.7551 35779TIP3 OH268845 4.619 1.023 10.985 0.4631 0.3108 0.1043 35779TIP3 H168846 4.630 1.064 10.899 1.5060 1.4914 0.7823 35779TIP3 H268847 4.684 0.953 10.986 0.7358 0.5631 0.0940 35780TIP3 OH268848 2.921 5.076 1.575 0.4410 -0.4039 -0.7562 35780TIP3 H168849 2.991 5.112 1.520 1.3703 -2.6018 -1.1165 35780TIP3 H268850 2.931 4.981 1.567 -1.4601 -0.7749 0.6547 35781TIP3 OH268851 12.012 5.005 3.452 0.3263 0.1166 -0.0422 35781TIP3 H168852 12.082 4.972 3.396 2.5077 0.7990 2.1489 35781TIP3 H268853 12.018 4.953 3.532 -0.1465 1.6986 1.0783 35782TIP3 OH268854 3.359 7.073 9.654 -0.3694 0.2382 -0.0675 35782TIP3 H168855 3.372 6.980 9.635 -3.7444 0.0872 -2.6380 35782TIP3 H268856 3.353 7.078 9.749 -0.2661 -2.1935 0.1188 35783TIP3 OH268857 0.579 0.892 10.913 0.1521 -0.5104 -0.1281 35783TIP3 H168858 0.626 0.820 10.870 1.2412 0.7469 -1.1409 35783TIP3 H268859 0.627 0.907 10.995 -1.3547 -2.2809 1.1594 35784TIP3 OH268860 8.289 0.086 9.226 0.2439 0.7629 0.3837 35784TIP3 H168861 8.351 0.132 9.169 2.5253 -1.8980 0.5189 35784TIP3 H268862 8.313 12.162 9.219 -3.0299 -0.2984 1.3858 35785TIP3 OH268863 2.286 11.161 2.637 -0.2009 -0.6465 -0.1146 35785TIP3 H168864 2.305 11.255 2.628 1.1276 -0.9244 -0.4591 35785TIP3 H268865 2.265 11.133 2.548 -0.6521 -0.6706 -0.0020 35786TIP3 OH268866 7.693 6.277 2.942 0.2602 -0.2075 0.0383 35786TIP3 H168867 7.762 6.267 3.008 -0.1609 0.8531 0.6622 35786TIP3 H268868 7.641 6.351 2.973 -1.7672 -1.5867 0.1143 35787TIP3 OH268869 3.458 1.747 0.991 0.0812 -0.5248 -0.3991 35787TIP3 H168870 3.399 1.693 0.938 -0.0036 -1.7254 0.8501 35787TIP3 H268871 3.503 1.684 1.048 0.7647 0.6351 0.3844 35788TIP3 OH268872 4.463 7.163 2.987 0.0934 0.4648 0.1059 35788TIP3 H168873 4.487 7.177 3.079 3.1723 2.2640 -0.8035 35788TIP3 H268874 4.388 7.220 2.973 0.5386 1.3522 1.1835 35789TIP3 OH268875 11.017 10.812 1.788 -0.4785 -0.3163 0.5294 35789TIP3 H168876 11.068 10.737 1.759 -0.5907 -0.6444 1.1673 35789TIP3 H268877 10.955 10.828 1.717 0.6330 0.2137 -0.3374 35790TIP3 OH268878 11.537 4.721 10.588 -0.0557 0.1234 0.1675 35790TIP3 H168879 11.562 4.778 10.516 -1.8731 -0.6149 -1.1157 35790TIP3 H268880 11.555 4.632 10.556 2.2861 -0.1472 1.9454 35791TIP3 OH268881 1.380 8.760 9.943 0.3782 0.4475 0.3016 35791TIP3 H168882 1.422 8.692 9.996 -2.3035 -3.0178 -1.6136 35791TIP3 H268883 1.393 8.733 9.852 0.2362 3.2651 -0.6867 35792TIP3 OH268884 3.656 2.715 3.877 -0.4869 0.0007 0.3422 35792TIP3 H168885 3.638 2.806 3.901 1.4617 0.2332 1.1209 35792TIP3 H268886 3.666 2.669 3.960 2.8176 0.0705 0.1445 35793TIP3 OH268887 8.466 0.019 2.697 0.0796 0.0591 0.7213 35793TIP3 H168888 8.400 0.032 2.766 -1.7996 -0.6647 -0.8667 35793TIP3 H268889 8.447 0.087 2.632 0.9281 -0.1495 0.2415 35794TIP3 OH268890 11.342 5.390 3.774 -0.0623 -0.1297 -0.1207 35794TIP3 H168891 11.340 5.322 3.706 -1.0415 -1.1889 0.9180 35794TIP3 H268892 11.380 5.467 3.730 1.2639 -1.3766 -1.2863 35795TIP3 OH268893 8.446 1.991 1.927 -0.5208 -0.3047 -1.4357 35795TIP3 H168894 8.407 2.068 1.885 -1.6810 -0.0111 0.0536 35795TIP3 H268895 8.379 1.962 1.989 0.0476 -2.3141 -1.7032 35796TIP3 OH268896 10.358 3.469 9.505 0.2312 -0.0633 -0.2814 35796TIP3 H168897 10.389 3.412 9.435 1.9142 0.6839 -0.2049 35796TIP3 H268898 10.438 3.504 9.544 -0.7197 2.0288 -0.0776 35797TIP3 OH268899 2.535 0.030 2.782 0.3219 0.3697 0.2652 35797TIP3 H168900 2.481 12.155 2.716 1.0724 1.7348 -1.3126 35797TIP3 H268901 2.563 12.127 2.840 -0.1384 -0.9248 -1.0431 35798TIP3 OH268902 4.247 5.415 4.788 0.5248 -0.7225 0.3969 35798TIP3 H168903 4.312 5.477 4.755 -1.2661 0.1423 -1.7796 35798TIP3 H268904 4.240 5.435 4.881 1.9204 0.4895 0.2801 35799TIP3 OH268905 11.511 11.789 9.449 -0.3688 -0.1843 -0.1867 35799TIP3 H168906 11.429 11.834 9.427 -0.3190 0.1651 0.3190 35799TIP3 H268907 11.580 11.853 9.427 -0.1133 -1.0842 -2.2095 35800TIP3 OH268908 2.139 10.527 10.022 -0.4401 0.0965 0.4708 35800TIP3 H168909 2.112 10.614 10.051 3.0984 1.4240 0.2416 35800TIP3 H268910 2.170 10.540 9.932 0.7879 -1.2457 0.6620 35801TIP3 OH268911 1.484 2.113 3.981 0.3477 0.1535 0.4532 35801TIP3 H168912 1.470 2.139 4.072 -2.6025 1.2179 -0.1716 35801TIP3 H268913 1.533 2.185 3.942 -1.3014 1.3446 0.4802 35802TIP3 OH268914 8.318 2.756 2.211 0.4384 -0.1341 -0.5003 35802TIP3 H168915 8.361 2.726 2.131 0.5284 -0.6925 -0.2485 35802TIP3 H268916 8.295 2.675 2.258 1.3205 0.1935 0.5315 35803TIP3 OH268917 4.628 1.895 8.317 0.5633 0.0288 -0.0327 35803TIP3 H168918 4.695 1.908 8.250 0.5210 -1.1156 -0.3272 35803TIP3 H268919 4.550 1.868 8.267 -0.3525 1.9906 0.2338 35804TIP3 OH268920 4.403 11.046 9.475 0.3804 0.4728 -0.1703 35804TIP3 H168921 4.476 11.107 9.477 1.1032 -0.3559 2.7215 35804TIP3 H268922 4.326 11.102 9.462 1.2313 1.6906 -0.1300 35805TIP3 OH268923 5.995 4.785 1.787 -0.7291 -0.1603 0.7448 35805TIP3 H168924 6.091 4.786 1.792 -0.5885 0.1651 -1.1485 35805TIP3 H268925 5.967 4.838 1.862 0.5917 0.2181 1.0073 35806TIP3 OH268926 11.808 10.571 2.928 -0.3129 -0.3677 0.0423 35806TIP3 H168927 11.770 10.616 2.852 -1.7817 -1.7581 -0.1002 35806TIP3 H268928 11.787 10.627 3.002 -1.9854 -0.6715 -0.1538 35807TIP3 OH268929 9.641 0.474 3.938 0.4240 -0.6652 0.1163 35807TIP3 H168930 9.653 0.568 3.926 -1.7144 -0.6454 -2.9795 35807TIP3 H268931 9.574 0.467 4.006 -0.1834 0.1276 -0.3841 35808TIP3 OH268932 7.876 2.837 9.116 0.2485 -0.4897 0.7200 35808TIP3 H168933 7.785 2.825 9.140 -0.0417 -2.8044 -1.1004 35808TIP3 H268934 7.913 2.890 9.186 -1.7405 -2.1269 3.1989 35809TIP3 OH268935 9.589 11.595 3.929 0.4404 -0.3179 0.1160 35809TIP3 H168936 9.540 11.671 3.899 0.0681 -0.6651 -0.1692 35809TIP3 H268937 9.671 11.631 3.964 0.2025 0.2198 0.1241 35810TIP3 OH268938 8.515 9.655 10.783 -0.2656 -0.4342 0.2218 35810TIP3 H168939 8.467 9.686 10.860 -0.5753 0.6493 -0.3990 35810TIP3 H268940 8.450 9.603 10.734 -0.1092 -0.9983 0.5995 35811TIP3 OH268941 9.609 9.552 9.233 0.0622 -0.2827 0.1055 35811TIP3 H168942 9.618 9.554 9.328 -0.1253 0.2378 0.1204 35811TIP3 H268943 9.535 9.493 9.217 -0.5880 0.4406 0.3506 35812TIP3 OH268944 3.220 8.723 3.418 0.1340 0.2663 -0.4002 35812TIP3 H168945 3.148 8.692 3.473 -0.3672 1.6527 -0.2595 35812TIP3 H268946 3.298 8.712 3.473 -0.3433 1.5080 0.5563 35813TIP3 OH268947 6.025 1.454 10.052 -0.3197 0.0003 0.3190 35813TIP3 H168948 5.939 1.495 10.047 -0.4963 -0.2748 1.0235 35813TIP3 H268949 6.073 1.506 10.117 -0.1236 -0.1465 0.2936 35814TIP3 OH268950 0.793 4.998 7.135 0.0298 -0.2645 0.3054 35814TIP3 H168951 0.697 4.989 7.129 -0.3259 0.5145 3.1301 35814TIP3 H268952 0.827 4.931 7.076 -2.2946 -2.5615 1.3607 35815TIP3 OH268953 0.556 1.985 10.604 -0.5133 0.3742 0.0410 35815TIP3 H168954 0.643 2.021 10.616 -1.2564 1.5965 2.4598 35815TIP3 H268955 0.525 2.022 10.522 0.3575 1.8459 0.3526 35816TIP3 OH268956 11.762 0.376 7.228 0.1401 0.6143 -0.3328 35816TIP3 H168957 11.733 0.467 7.223 0.7060 0.8320 0.2072 35816TIP3 H268958 11.819 0.372 7.305 0.9887 0.0555 -0.9560 35817TIP3 OH268959 5.656 0.449 8.759 0.6724 -0.2800 0.2343 35817TIP3 H168960 5.594 0.402 8.815 -0.0214 1.0203 0.6011 35817TIP3 H268961 5.725 0.478 8.819 -0.9356 2.6192 0.8566 35818TIP3 OH268962 0.502 2.311 7.245 -0.0972 0.0666 0.4088 35818TIP3 H168963 0.407 2.300 7.238 -0.3026 1.7049 0.3949 35818TIP3 H268964 0.534 2.223 7.268 -1.6198 -0.4691 0.6134 35819TIP3 OH268965 9.223 10.487 8.324 -0.3726 0.3434 0.5091 35819TIP3 H168966 9.310 10.503 8.360 -0.1460 1.9756 -0.6546 35819TIP3 H268967 9.238 10.483 8.229 -1.1419 -2.4275 0.4298 35820TIP3 OH268968 8.254 4.048 10.758 0.3032 -0.1935 -0.4958 35820TIP3 H168969 8.236 4.142 10.750 -0.4712 -0.4830 -3.0206 35820TIP3 H268970 8.214 4.024 10.842 -0.4282 1.5264 -0.2986 35821TIP3 OH268971 3.023 4.138 8.666 -0.0407 0.2632 0.2435 35821TIP3 H168972 2.947 4.126 8.611 -0.4469 1.5583 0.5039 35821TIP3 H268973 3.079 4.200 8.619 0.3924 0.0871 0.5108 35822TIP3 OH268974 11.694 8.359 0.366 0.0106 -0.0546 0.1037 35822TIP3 H168975 11.626 8.421 0.339 -0.1927 -0.3490 -0.0553 35822TIP3 H268976 11.704 8.300 0.292 1.7991 1.1236 -0.6810 35823TIP3 OH268977 0.368 9.368 6.999 -0.3636 -0.3464 -0.1210 35823TIP3 H168978 0.294 9.313 6.974 0.3546 -1.7199 0.6360 35823TIP3 H268979 0.442 9.334 6.949 -0.1484 0.8184 -0.6459 35824TIP3 OH268980 2.982 6.648 1.987 -0.7481 -0.3833 -0.3007 35824TIP3 H168981 3.012 6.682 2.071 -1.6175 -0.4752 0.0626 35824TIP3 H268982 3.054 6.665 1.927 -1.0184 1.7937 -0.0690 35825TIP3 OH268983 5.288 1.368 9.564 0.1907 -0.2657 -0.1525 35825TIP3 H168984 5.267 1.322 9.483 -1.1883 0.6424 -0.3440 35825TIP3 H268985 5.335 1.446 9.536 0.3340 -0.3053 -0.0227 35826TIP3 OH268986 5.345 8.168 3.754 -0.1697 0.7383 -0.6614 35826TIP3 H168987 5.312 8.209 3.834 -0.9448 0.1483 -0.6697 35826TIP3 H268988 5.380 8.241 3.702 0.5342 1.0994 0.2907 35827TIP3 OH268989 6.092 4.087 2.378 0.1037 0.2532 0.2681 35827TIP3 H168990 6.020 4.053 2.326 0.5808 0.4239 -0.5293 35827TIP3 H268991 6.051 4.138 2.447 -0.5388 0.3924 -0.2088 35828TIP3 OH268992 0.776 4.456 0.973 -0.3844 -0.4444 0.0880 35828TIP3 H168993 0.801 4.391 0.907 -0.0668 0.3078 -0.5446 35828TIP3 H268994 0.807 4.419 1.055 -0.4467 -1.2217 -0.2268 35829TIP3 OH268995 8.820 10.222 2.645 0.5476 -0.1494 0.4624 35829TIP3 H168996 8.759 10.207 2.573 -0.9315 0.0258 1.6483 35829TIP3 H268997 8.768 10.264 2.713 2.0503 0.2377 1.4280 35830TIP3 OH268998 1.812 7.156 2.958 -0.1716 -0.1954 -0.0539 35830TIP3 H168999 1.770 7.241 2.947 -0.2156 0.2102 2.6310 35830TIP3 H269000 1.741 7.097 2.984 -0.1551 -1.1285 -1.9656 35831TIP3 OH269001 10.130 8.831 10.297 0.4978 -0.3304 -0.4529 35831TIP3 H169002 10.108 8.899 10.234 2.3594 -1.8873 -2.9645 35831TIP3 H269003 10.200 8.868 10.350 0.4043 0.2507 -0.7315 35832TIP3 OH269004 5.533 2.032 0.730 0.2867 0.6648 0.7090 35832TIP3 H169005 5.587 1.956 0.710 -0.4600 0.3954 -0.3913 35832TIP3 H269006 5.538 2.041 0.825 1.7060 0.2500 0.6952 35833TIP3 OH269007 7.465 8.005 2.632 0.4589 0.5204 0.2320 35833TIP3 H169008 7.375 8.026 2.658 -0.3435 -1.7620 -0.5226 35833TIP3 H269009 7.462 7.997 2.537 0.7938 -2.1862 0.3760 35834TIP3 OH269010 6.598 11.299 0.872 0.1166 -0.5849 -0.9536 35834TIP3 H169011 6.646 11.328 0.950 0.1562 -1.4127 -0.6602 35834TIP3 H269012 6.594 11.377 0.816 -2.4800 0.9171 1.0846 35835TIP3 OH269013 7.203 10.282 1.177 -0.2448 0.0062 0.0618 35835TIP3 H169014 7.228 10.195 1.147 0.3280 0.2402 -0.1441 35835TIP3 H269015 7.235 10.342 1.109 -0.8856 0.3610 0.0577 35836TIP3 OH269016 4.467 8.075 2.472 0.0057 -0.1097 -0.0780 35836TIP3 H169017 4.467 7.982 2.496 -1.0166 -0.0373 0.2812 35836TIP3 H269018 4.375 8.095 2.454 0.0085 1.1145 1.0439 35837TIP3 OH269019 10.980 1.137 11.010 -0.1268 -0.5531 0.2437 35837TIP3 H169020 11.052 1.199 10.996 -0.6235 -0.1545 -0.6103 35837TIP3 H269021 10.925 1.146 10.933 -1.0509 -0.9273 0.8407 35838TIP3 OH269022 9.071 1.969 0.537 -0.3202 -0.6658 -0.4901 35838TIP3 H169023 9.076 1.874 0.549 0.7725 -0.5030 0.4646 35838TIP3 H269024 9.124 1.987 0.460 -0.4193 -0.8152 -0.5930 35839TIP3 OH269025 2.896 11.856 9.112 0.3151 -0.1726 -0.0243 35839TIP3 H169026 2.861 11.774 9.077 0.1432 0.9858 -2.9258 35839TIP3 H269027 2.856 11.924 9.057 1.1836 1.8032 1.6460 35840TIP3 OH269028 9.517 6.657 2.601 0.4841 -0.1708 -0.0945 35840TIP3 H169029 9.503 6.652 2.695 2.9240 0.5852 0.3919 35840TIP3 H269030 9.434 6.632 2.562 -0.7908 0.1682 2.2605 35841TIP3 OH269031 11.433 7.165 10.585 0.3594 0.3651 -0.2377 35841TIP3 H169032 11.511 7.192 10.536 -0.3365 0.3666 -1.3956 35841TIP3 H269033 11.458 7.083 10.627 0.7428 -0.0814 -1.2881 35842TIP3 OH269034 2.915 8.662 9.433 -0.0037 0.3641 0.4701 35842TIP3 H169035 3.001 8.643 9.471 0.2938 -0.8896 -0.7307 35842TIP3 H269036 2.906 8.757 9.440 1.4336 0.5071 0.7099 35843TIP3 OH269037 2.129 9.405 0.566 0.2369 0.3571 0.2900 35843TIP3 H169038 2.164 9.333 0.515 -0.9719 1.6821 -2.6782 35843TIP3 H269039 2.044 9.374 0.596 0.6155 -0.1596 0.8483 35844TIP3 OH269040 0.114 3.735 7.860 0.3469 0.4197 -0.3280 35844TIP3 H169041 0.151 3.714 7.945 -0.1715 0.6072 -0.0532 35844TIP3 H269042 0.076 3.822 7.870 1.2431 0.9201 -1.0642 35845TIP3 OH269043 9.539 6.079 8.534 0.3258 -0.5937 0.6297 35845TIP3 H169044 9.588 6.143 8.483 -1.9484 0.4340 -0.4043 35845TIP3 H269045 9.540 6.114 8.623 0.1806 0.2287 0.3181 35846TIP3 OH269046 4.852 6.548 9.664 0.4589 0.4242 -0.0961 35846TIP3 H169047 4.843 6.621 9.603 -2.1599 -0.4093 -0.8399 35846TIP3 H269048 4.774 6.494 9.648 0.8469 -1.0203 2.4214 35847TIP3 OH269049 0.581 4.081 7.929 0.1639 -0.3585 -0.0862 35847TIP3 H169050 0.507 4.056 7.873 1.2812 -0.7827 -1.4069 35847TIP3 H269051 0.642 4.009 7.922 0.4281 -0.3219 1.5567 35848TIP3 OH269052 7.565 7.756 3.051 -0.2160 0.6421 0.1455 35848TIP3 H169053 7.644 7.731 3.100 0.0042 -1.1974 -1.0227 35848TIP3 H269054 7.589 7.836 3.005 0.1524 1.4114 1.6213 35849TIP3 OH269055 9.622 2.013 8.137 0.2488 0.3762 0.2799 35849TIP3 H169056 9.705 1.968 8.128 1.3647 2.4930 -0.8975 35849TIP3 H269057 9.645 2.104 8.156 -1.6738 1.4553 -1.9413 35850TIP3 OH269058 9.520 3.864 10.386 0.0313 0.4586 0.6557 35850TIP3 H169059 9.573 3.810 10.444 3.3618 0.7054 -1.8128 35850TIP3 H269060 9.501 3.808 10.311 0.9568 1.7341 -0.6008 35851TIP3 OH269061 3.831 10.462 1.378 -0.5582 -0.6440 -0.4211 35851TIP3 H169062 3.906 10.485 1.322 0.4091 -1.4085 0.5327 35851TIP3 H269063 3.837 10.367 1.388 -2.8788 -1.0558 -2.0019 35852TIP3 OH269064 5.931 11.837 10.769 -0.0577 -0.3242 -0.2222 35852TIP3 H169065 5.962 11.765 10.824 0.3263 -0.8495 -1.0953 35852TIP3 H269066 5.997 11.905 10.778 -0.4231 -0.0655 0.6118 35853TIP3 OH269067 7.488 4.811 10.275 -0.1955 -0.1892 0.1006 35853TIP3 H169068 7.533 4.896 10.276 1.8668 -1.1714 -1.1275 35853TIP3 H269069 7.470 4.795 10.182 -2.1914 -0.3236 0.4750 35854TIP3 OH269070 4.104 8.596 1.641 0.0396 -0.1301 0.2859 35854TIP3 H169071 4.026 8.642 1.610 0.0066 -0.2233 0.2286 35854TIP3 H269072 4.115 8.524 1.579 -1.1124 -1.4483 1.5556 35855TIP3 OH269073 3.413 3.773 1.064 -0.7765 0.4821 0.0974 35855TIP3 H169074 3.454 3.760 1.149 1.1159 0.9509 -0.6733 35855TIP3 H269075 3.411 3.868 1.052 0.7389 0.3972 -1.1287 35856TIP3 OH269076 7.205 0.012 10.504 0.3979 -0.0177 -0.4235 35856TIP3 H169077 7.129 0.067 10.524 1.1792 1.1965 -0.7061 35856TIP3 H269078 7.230 12.142 10.588 0.1457 0.4555 -0.1282 35857TIP3 OH269079 2.403 10.053 7.601 -0.2526 0.0077 0.2245 35857TIP3 H169080 2.453 10.057 7.683 0.6914 -2.1332 -0.1832 35857TIP3 H269081 2.462 10.091 7.536 -1.0124 1.7297 0.4897 35858TIP3 OH269082 4.341 11.561 0.967 0.1209 0.1009 -0.6947 35858TIP3 H169083 4.311 11.475 0.997 1.0265 -0.5708 -1.6016 35858TIP3 H269084 4.262 11.613 0.960 -0.4521 -0.6671 -0.1346 35859TIP3 OH269085 8.703 3.940 10.352 -0.6323 -0.7095 0.3037 35859TIP3 H169086 8.751 3.860 10.373 0.4050 -0.0225 0.6812 35859TIP3 H269087 8.658 3.963 10.432 0.3389 -0.0926 0.6997 35860TIP3 OH269088 1.983 0.284 10.796 -0.2505 -0.3217 -0.6694 35860TIP3 H169089 2.078 0.299 10.792 -0.4178 1.1905 0.1938 35860TIP3 H269090 1.947 0.344 10.732 -0.7664 1.0049 0.8060 35861TIP3 OH269091 11.804 4.395 1.968 -0.0908 -0.0013 -0.1134 35861TIP3 H169092 11.776 4.380 1.877 -1.0386 -0.2353 0.1979 35861TIP3 H269093 11.741 4.344 2.020 0.8382 -0.3944 0.6418 35862TIP3 OH269094 4.319 0.065 10.963 -0.3378 0.0253 1.0114 35862TIP3 H169095 4.264 0.005 10.913 -2.4767 1.4351 1.5386 35862TIP3 H269096 4.372 0.109 10.897 1.3031 -2.3540 0.6079 35863TIP3 OH269097 2.547 8.037 0.341 0.4366 0.3048 0.8933 35863TIP3 H169098 2.466 8.042 0.391 -1.3320 -2.3077 -1.4091 35863TIP3 H269099 2.530 8.090 0.263 1.3330 0.4779 0.8068 35864TIP3 OH269100 2.108 8.768 9.514 -0.1858 0.5155 -0.1939 35864TIP3 H169101 2.082 8.848 9.559 -0.4552 -0.3078 1.1772 35864TIP3 H269102 2.055 8.767 9.434 -3.3510 -0.2846 1.7105 35865TIP3 OH269103 1.732 9.380 7.989 0.1907 0.2808 0.4686 35865TIP3 H169104 1.806 9.365 7.930 0.2614 3.6878 -0.5447 35865TIP3 H269105 1.673 9.307 7.973 0.8746 0.2871 -2.8236 35866TIP3 OH269106 1.672 6.313 7.538 0.1676 0.1276 0.4343 35866TIP3 H169107 1.759 6.273 7.542 -0.1548 -0.5480 0.8422 35866TIP3 H269108 1.615 6.253 7.586 -0.7255 0.0478 -0.6761 35867TIP3 OH269109 5.956 6.482 10.314 0.2801 0.5613 -0.2245 35867TIP3 H169110 5.978 6.392 10.335 1.3238 0.5539 -1.3065 35867TIP3 H269111 6.015 6.535 10.369 0.2842 0.5884 -0.2553 35868TIP3 OH269112 6.746 7.842 2.148 -0.0653 -0.3730 0.0416 35868TIP3 H169113 6.690 7.848 2.070 -0.0266 -1.1602 -0.0579 35868TIP3 H269114 6.824 7.893 2.125 -0.1032 -0.5052 -0.3976 35869TIP3 OH269115 5.935 4.771 2.863 0.3050 -0.3897 0.1175 35869TIP3 H169116 5.918 4.855 2.820 2.3510 -0.2872 -0.5610 35869TIP3 H269117 6.001 4.728 2.809 1.2888 -1.2676 1.9232 35870TIP3 OH269118 3.821 5.491 9.818 -0.4016 -0.4487 -0.5842 35870TIP3 H169119 3.808 5.407 9.774 -2.2330 0.2499 -1.5052 35870TIP3 H269120 3.777 5.481 9.903 0.9880 -0.9859 0.1051 35871TIP3 OH269121 6.614 9.463 1.192 0.4888 0.2773 0.2705 35871TIP3 H169122 6.540 9.436 1.247 -0.6857 2.5236 -0.0682 35871TIP3 H269123 6.596 9.423 1.107 -1.7626 2.6535 -0.5193 35872TIP3 OH269124 2.354 5.291 0.934 -0.1401 0.1151 0.1416 35872TIP3 H169125 2.386 5.267 1.020 -0.5877 1.7548 0.7973 35872TIP3 H269126 2.416 5.357 0.902 -1.4134 1.5072 0.3982 35873TIP3 OH269127 8.194 10.096 8.580 0.2873 -0.8074 0.0864 35873TIP3 H169128 8.181 10.181 8.538 2.2794 0.8016 2.4373 35873TIP3 H269129 8.133 10.096 8.654 -0.6825 -2.0727 -0.6814 35874TIP3 OH269130 4.741 8.902 7.511 -0.1887 0.0948 0.1995 35874TIP3 H169131 4.749 8.861 7.597 0.8886 0.0165 0.0695 35874TIP3 H269132 4.648 8.927 7.505 -0.5511 -1.0486 0.8456 35875TIP3 OH269133 6.543 3.548 9.009 -0.2618 0.1136 -0.2006 35875TIP3 H169134 6.592 3.610 9.063 0.2543 1.4843 -2.1538 35875TIP3 H269135 6.480 3.602 8.962 -0.4396 -0.9727 -1.2543 12.16794 12.16794 11.06777